Added newly created feature dataset files (rfe with new default setting,

method=cv and always less features) and updated dataset.yaml.

20 files changed, 8933 insertions, 8933 deletions

diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv
index a9d47c5..553fdde 100644
--- a/cv/data/csv/FHM_constitutional.csv
+++ b/cv/data/csv/FHM_constitutional.csv
@@ -1,536 +1,536 @@
-SMILES,nAtom,ALogp2,nAromBond,nAtomLAC,nAtomLC,nAtomP,nHBDon,ALogP,nRotB,MLogP,XLogP,nB,AMR
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,32.0,0.924097716808319,6.0,3.0,3.0,7.0,1.0,0.961300015449524,2.0,2.67000007629395,2.83299994468689,13.0,60.601001739502
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,18.0,3.7939248085022,11.0,0.0,0.0,10.0,0.0,1.94780004024506,0.0,2.55999994277954,3.22399997711182,11.0,49.1528015136719
-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,29.0,16.7772159576416,12.0,2.0,6.0,6.0,1.0,4.09600019454956,3.0,2.33999991416931,3.36500000953674,21.0,94.7104034423828
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,26.0,0.602641701698303,0.0,8.0,9.0,0.0,0.0,-0.776300013065338,6.0,2.23000001907349,4.93900012969971,8.0,36.6795997619629
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,17.0,0.489020496606827,6.0,0.0,2.0,12.0,1.0,-0.699299991130829,2.0,1.67999994754791,1.37100005149841,12.0,11.7442998886108
-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%29,29.0,0.00708964001387358,6.0,2.0,2.0,8.0,2.0,0.0842000022530556,2.0,2.23000001907349,2.11100006103516,18.0,64.2021026611328
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,20.0,2.80026745796204,6.0,3.0,3.0,7.0,1.0,1.67340004444122,2.0,2.33999991416931,1.98300004005432,10.0,46.2430000305176
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,22.0,0.0416568107903004,6.0,2.0,3.0,10.0,1.0,0.204099997878075,3.0,2.11999988555908,1.01199996471405,12.0,48.5723991394043
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,19.0,3.80523037910461,0.0,0.0,0.0,0.0,1.0,-1.95070004463196,0.0,2.00999999046326,1.3289999961853,7.0,20.5205001831055
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,14.0,1.91573286056519,6.0,0.0,2.0,8.0,0.0,1.38409996032715,1.0,2.00999999046326,1.00699996948242,9.0,40.7458000183105
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,24.0,9.5753116607666,12.0,0.0,2.0,6.0,0.0,3.09439992904663,3.0,2.55999994277954,2.39199995994568,15.0,76.1539993286133
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,14.0,0.0272250007838011,6.0,0.0,0.0,6.0,0.0,0.165000006556511,0.0,2.00999999046326,0.140000000596046,7.0,31.6683006286621
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,17.0,,6.0,0.0,0.0,0.0,1.0,,0.0,1.78999996185303,2.8989999294281,8.0,
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,20.0,0.133517161011696,6.0,2.0,4.0,7.0,1.0,0.365399986505508,3.0,2.11999988555908,0.558000028133392,10.0,43.8916015625
-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%2C1-3H3,65.0,4.12374258041382,0.0,4.0,26.0,5.0,0.0,-2.03069996833801,21.0,2.55999994277954,2.78999996185303,25.0,93.4414978027344
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,22.0,0.000331240007653832,6.0,0.0,2.0,10.0,0.0,0.0182000007480383,3.0,2.11999988555908,0.910000026226044,12.0,49.3166007995605
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,11.4000768661499,0.0,2.0,8.0,0.0,0.0,3.37639999389648,1.0,1.01999998092651,3.88199996948242,7.0,41.8779983520508
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,18.0,1.5109326839447,0.0,4.0,10.0,0.0,1.0,1.22920000553131,2.0,1.46000003814697,2.16799998283386,9.0,26.5454998016357
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,40.0,16.0632629394531,6.0,0.0,3.0,7.0,1.0,4.00790023803711,2.0,3.0,4.46000003814697,16.0,72.6567001342773
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,14.0,0.076839841902256,6.0,0.0,0.0,8.0,2.0,0.277200013399124,0.0,1.89999997615814,1.08299994468689,8.0,34.1668014526367
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,16.0,1.97964894771576,6.0,0.0,3.0,9.0,2.0,1.40699994564056,1.0,1.78999996185303,2.63100004196167,11.0,19.7075996398926
-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%2C9H2,41.0,0.00835395976901054,12.0,0.0,0.0,9.0,2.0,0.091399997472763,2.0,2.89000010490417,-0.104000002145767,28.0,94.743797302246
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,6.0,0.3331598341465,0.0,2.0,4.0,2.0,0.0,0.577199995517731,0.0,1.46000003814697,0.26800000667572,3.0,16.37619972229
-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%29,17.0,0.0412496104836464,6.0,0.0,3.0,12.0,2.0,-0.203099995851517,2.0,1.67999994754791,-0.569000005722046,12.0,40.9314994812012
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,23.0,3.43175625801086,12.0,0.0,0.0,13.0,1.0,1.85249996185303,1.0,2.67000007629395,2.57100009918213,14.0,61.0769004821777
-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%2C1-5H3,9.0,0.854330480098724,0.0,0.0,5.0,0.0,0.0,0.924300014972687,2.0,1.35000002384186,0.833999991416931,4.0,22.2912998199463
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,23.0,1.93961334228516,6.0,3.0,3.0,8.0,0.0,1.39269995689392,2.0,2.45000004768372,2.42300009727478,11.0,49.0773010253906
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,22.0,8.10000017281709e-07,0.0,5.0,8.0,1.0,0.0,-0.000899999984540045,3.0,2.11999988555908,2.52600002288818,7.0,32.9935989379883
-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%29,44.0,1.90743720531464,6.0,8.0,9.0,10.0,1.0,-1.3811000585556,9.0,2.89000010490417,4.56300020217896,19.0,73.2116012573242
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,14.0,0.141150489449501,0.0,4.0,5.0,0.0,0.0,0.375699996948242,2.0,1.78999996185303,2.66300010681152,4.0,25.0331993103027
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,27.0,0.335704356431961,0.0,6.0,11.0,5.0,0.0,-0.57940000295639,7.0,2.23000001907349,3.02099990844727,10.0,38.6211013793945
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,34.0,0.00121103995479643,0.0,3.0,4.0,0.0,2.0,-0.0348000004887581,1.0,2.33999991416931,1.442999958992,12.0,50.8577003479004
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,23.0,2.4922935962677,12.0,0.0,0.0,13.0,0.0,1.5786999464035,2.0,2.45000004768372,1.97300004959106,16.0,62.4416999816895
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,16.0,0.465533286333084,0.0,5.0,6.0,1.0,0.0,-0.682299971580505,3.0,1.89999997615814,1.72500002384186,5.0,22.5650005340576
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,23.0,0.357484400272369,6.0,2.0,3.0,11.0,1.0,-0.597899973392487,3.0,1.78999996185303,2.49000000953674,13.0,18.7175006866455
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,28.0,0.0660490021109581,0.0,6.0,10.0,0.0,0.0,0.256999999284744,7.0,2.11999988555908,3.71399998664856,9.0,48.0512008666992
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,11.0,0.440497696399689,0.0,3.0,4.0,0.0,0.0,0.663699984550476,1.0,1.67999994754791,2.09400010108948,3.0,22.1215991973877
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,18.0,2.98598408699036,0.0,0.0,0.0,0.0,0.0,-1.72800004482269,0.0,2.11999988555908,3.41400003433228,6.0,17.4696006774902
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,9.0,0.0145926401019096,0.0,3.0,4.0,1.0,0.0,0.120800003409386,0.0,1.67999994754791,0.284000009298325,3.0,16.6464996337891
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,12.0,0.527802228927612,6.0,0.0,0.0,7.0,1.0,0.726499974727631,0.0,1.67999994754791,0.824000000953674,8.0,33.8956985473633
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,31.0,2.97493505477905,6.0,2.0,7.0,9.0,0.0,1.72479999065399,4.0,2.55999994277954,2.15199995040894,14.0,61.4402008056641
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,18.0,0.963931262493134,0.0,0.0,6.0,0.0,0.0,0.981800019741058,1.0,1.89999997615814,1.32000005245209,5.0,26.8162994384766
-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-,25.0,1.82276999950409,12.0,0.0,2.0,15.0,1.0,1.35010004043579,2.0,2.45000004768372,2.50799989700317,16.0,62.1725006103516
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,12.0,4.09536170959473,0.0,3.0,6.0,2.0,0.0,2.02369999885559,2.0,1.67999994754791,1.47800004482269,5.0,29.5827007293701
-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%2C1-4H3,38.0,3.85768890380859,0.0,4.0,19.0,4.0,0.0,1.96410000324249,11.0,1.57000005245209,2.00699996948242,18.0,77.2726974487305
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,26.0,0.722500026226044,0.0,0.0,0.0,0.0,0.0,-0.850000023841858,0.0,2.55999994277954,4.76599979400635,12.0,40.4035987854004
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,22.0,1.02616894245148,0.0,8.0,10.0,2.0,0.0,-1.01300001144409,5.0,2.11999988555908,1.36600005626678,9.0,33.1419982910156
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,17.0,2.86049580574036,6.0,2.0,3.0,8.0,0.0,1.69130003452301,1.0,2.00999999046326,1.76499998569489,11.0,49.9384994506836
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,19.0,0.553238451480865,0.0,6.0,7.0,1.0,0.0,-0.743799984455109,3.0,2.00999999046326,1.57599997520447,6.0,27.0415000915527
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,24.0,2.2284517288208,12.0,0.0,0.0,13.0,1.0,1.49279999732971,2.0,2.67000007629395,1.89400005340576,14.0,63.867000579834
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,22.0,4.75022029876709,6.0,0.0,0.0,7.0,1.0,2.17950010299683,0.0,2.33999991416931,1.70000004768372,10.0,45.407299041748
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,33.0,9.18393039703369,0.0,2.0,14.0,4.0,0.0,3.03049993515015,9.0,1.67999994754791,4.16699981689453,13.0,72.6323013305664
-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%2Fs1,29.0,0.0472627617418766,6.0,0.0,0.0,6.0,1.0,-0.217399999499321,1.0,2.67000007629395,2.51300001144409,14.0,51.6875991821289
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,19.0,5.48824310302734,0.0,3.0,10.0,2.0,0.0,2.34270000457764,3.0,2.33999991416931,0.866999983787537,9.0,40.3272018432617
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,17.0,0.25482302904129,0.0,2.0,6.0,0.0,2.0,-0.504800021648407,3.0,1.67999994754791,-0.462000012397766,5.0,25.2794990539551
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,16.0,3.29277324676514,0.0,6.0,6.0,4.0,0.0,1.81459999084473,1.0,2.11999988555908,3.00399994850159,5.0,32.1021995544434
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,28.0,10.5521020889282,0.0,3.0,10.0,0.0,0.0,3.24839997291565,3.0,2.11999988555908,3.66599988937378,9.0,54.5880012512207
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,25.0,4.44577217102051,12.0,0.0,2.0,15.0,0.0,2.1085000038147,3.0,2.45000004768372,2.5090000629425,18.0,76.6922988891602
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,26.0,0.203581437468529,6.0,4.0,4.0,7.0,1.0,-0.451200008392334,3.0,2.45000004768372,2.52900004386902,11.0,49.8727989196777
-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%2C1-2H3,36.0,3.63855624198914,6.0,3.0,12.0,6.0,0.0,1.90750002861023,8.0,2.55999994277954,2.86299991607666,18.0,70.6763000488281
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,44.0,2.94053912162781,0.0,6.0,18.0,3.0,0.0,-1.71480000019073,13.0,2.55999994277954,3.34800004959106,17.0,60.3731994628906
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,23.0,2.53669333457947,0.0,7.0,9.0,2.0,0.0,1.59270000457764,3.0,2.23000001907349,1.7960000038147,8.0,39.8740997314453
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,23.0,0.23843689262867,0.0,7.0,8.0,0.0,0.0,-0.488299995660782,5.0,2.11999988555908,4.36999988555908,7.0,33.7680015563965
-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%2C1H3,40.0,1.5815577507019,6.0,9.0,9.0,7.0,1.0,-1.25759994983673,8.0,3.0,5.78499984741211,16.0,62.486499786377
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,0.103555239737034,6.0,2.0,4.0,10.0,2.0,0.321799993515015,1.0,2.00999999046326,0.61599999666214,11.0,45.7897987365723
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,16.0,0.172474086284637,0.0,4.0,6.0,1.0,0.0,0.415300011634827,2.0,1.89999997615814,1.66400003433228,5.0,25.1109008789062
-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-,40.0,0.403479039669037,6.0,5.0,6.0,15.0,0.0,-0.635200023651123,4.0,2.89000010490417,2.51799988746643,23.0,82.0260009765625
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,23.0,0.296916007995605,6.0,0.0,2.0,11.0,1.0,-0.544900000095367,3.0,2.00999999046326,1.25800001621246,13.0,50.9221000671387
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,14.0,0.256947606801987,6.0,0.0,2.0,10.0,1.0,-0.506900012493134,1.0,1.46000003814697,1.35899996757507,10.0,5.45039987564087
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,28.0,0.680955052375793,12.0,0.0,2.0,8.0,1.0,0.825200021266937,3.0,2.67000007629395,1.65600001811981,16.0,69.9002990722656
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,40.0,6.75272178649902,0.0,6.0,13.0,0.0,1.0,-2.59859991073608,10.0,2.67000007629395,4.80000019073486,12.0,47.8146018981934
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,26.0,2.21414399147034,0.0,3.0,12.0,6.0,1.0,1.48800003528595,4.0,1.67999994754791,2.26799988746643,11.0,50.0533981323242
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,25.0,1.74187207221985,0.0,8.0,9.0,1.0,0.0,-1.31980001926422,5.0,2.23000001907349,2.71399998664856,8.0,32.8647003173828
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,13.0,0.499707609415054,0.0,0.0,0.0,0.0,0.0,-0.706900000572205,0.0,1.78999996185303,0.526000022888184,5.0,16.86669921875
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,34.0,0.0317552387714386,0.0,4.0,12.0,0.0,0.0,0.178200006484985,9.0,2.33999991416931,4.42999982833862,11.0,57.8796005249023
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,16.0,0.190969005227089,0.0,6.0,8.0,2.0,0.0,-0.437000006437302,3.0,1.89999997615814,0.228000000119209,7.0,27.3187999725342
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,13.0,4.56164169311523,0.0,0.0,0.0,0.0,2.0,2.13579988479614,0.0,1.24000000953674,1.71099996566772,8.0,42.9810981750488
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,25.0,0.400562405586243,12.0,0.0,0.0,15.0,2.0,0.63289999961853,2.0,2.45000004768372,1.5789999961853,16.0,65.397102355957
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,15.0,0.204575285315514,6.0,0.0,2.0,9.0,1.0,0.452300012111664,1.0,2.00999999046326,0.989000022411346,9.0,37.6351013183594
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,15.0,0.819024980068207,6.0,0.0,2.0,9.0,1.0,0.90499997138977,1.0,1.89999997615814,1.53100001811981,10.0,45.1693000793457
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,26.0,2.38177490234375,0.0,7.0,10.0,2.0,1.0,1.54330003261566,3.0,2.33999991416931,2.40899991989136,9.0,41.535701751709
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,16.0,1.65559685230255,6.0,0.0,0.0,7.0,1.0,1.28670001029968,0.0,2.11999988555908,1.33800005912781,8.0,36.8432998657227
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,17.0,2.13685917854309,6.0,0.0,1.0,8.0,0.0,1.4617999792099,1.0,2.23000001907349,1.45500004291534,9.0,40.3115997314453
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,18.0,2.52079129219055,6.0,0.0,4.0,9.0,0.0,1.58770000934601,2.0,2.00999999046326,1.24699997901917,11.0,46.440299987793
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,26.0,0.0933302491903305,0.0,3.0,7.0,5.0,0.0,0.305500000715256,4.0,2.11999988555908,1.06700003147125,12.0,40.9855003356934
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,18.0,0.349517434835434,6.0,0.0,3.0,10.0,1.0,0.591199994087219,2.0,1.46000003814697,2.83400011062622,14.0,11.8850002288818
-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-1,16.0,,6.0,0.0,3.0,10.0,1.0,,1.0,1.78999996185303,1.71000003814697,10.0,
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,12.0,1.6643580198288,0.0,3.0,6.0,0.0,1.0,1.29009997844696,2.0,1.46000003814697,1.5809999704361,5.0,32.5850982666016
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,8.0,8.33938884735107,0.0,2.0,7.0,0.0,0.0,2.88779997825623,1.0,1.12999999523163,3.22900009155273,6.0,36.3208999633789
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,19.0,0.905542552471161,6.0,2.0,2.0,7.0,1.0,0.951600015163422,1.0,2.23000001907349,1.80200004577637,9.0,41.6916999816895
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,19.0,1.91739404201508,11.0,0.0,0.0,11.0,1.0,1.38469994068146,0.0,2.45000004768372,1.87699997425079,12.0,50.75830078125
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,10.0,0.603729009628296,0.0,4.0,5.0,2.0,0.0,0.77700001001358,1.0,1.78999996185303,0.675999999046326,4.0,20.8950004577637
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,16.0,4.60102510452271,6.0,0.0,3.0,8.0,0.0,2.14499998092651,1.0,1.89999997615814,1.54799997806549,12.0,41.1487998962402
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,19.0,0.301181435585022,6.0,0.0,2.0,12.0,0.0,0.548799991607666,2.0,1.57000005245209,2.68199992179871,13.0,11.273699760437
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,16.0,2.49292516708374,6.0,0.0,3.0,9.0,2.0,1.57889997959137,1.0,1.89999997615814,1.50800001621246,10.0,45.7462997436523
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,20.0,0.116758890450001,6.0,0.0,4.0,12.0,0.0,0.341699987649918,3.0,1.67999994754791,0.975000023841858,14.0,39.2047996520996
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,38.0,3.8282835483551,0.0,3.0,4.0,0.0,2.0,-1.95659995079041,6.0,2.11999988555908,-1.12999999523163,14.0,57.7610015869141
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,32.0,0.000282240012893453,0.0,6.0,14.0,3.0,0.0,0.0167999994009733,9.0,2.11999988555908,1.49399995803833,13.0,47.4860000610352
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,13.0,2.48913717269897,6.0,0.0,0.0,7.0,1.0,1.57770001888275,0.0,1.78999996185303,1.88900005817413,9.0,41.9936981201172
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,20.0,0.0862596929073334,0.0,0.0,0.0,0.0,1.0,-0.293700009584427,0.0,2.11999988555908,1.22500002384186,9.0,29.7889003753662
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,29.0,0.102080248296261,0.0,3.0,10.0,0.0,1.0,-0.319499999284744,4.0,2.11999988555908,1.12000000476837,9.0,45.2775993347168
-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,31.0,7.24740219116211,18.0,0.0,0.0,18.0,0.0,2.69210004806519,2.0,3.22000002861023,2.77099990844727,20.0,85.9643020629883
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,33.0,4.54286575317383,0.0,2.0,14.0,4.0,0.0,2.1314001083374,9.0,1.67999994754791,2.21600008010864,13.0,64.6414031982422
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,19.0,0.0310112107545137,0.0,4.0,6.0,0.0,1.0,-0.176100000739098,1.0,1.89999997615814,0.972000002861023,5.0,27.7865009307861
-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%2C1-2H3,42.0,0.0384944416582584,6.0,4.0,7.0,12.0,0.0,-0.196199998259544,10.0,2.77999997138977,3.64599990844727,20.0,73.9672012329102
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,21.0,3.17089247703552,6.0,3.0,3.0,6.0,0.0,1.78069996833801,1.0,2.45000004768372,3.44199991226196,9.0,44.0035018920898
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,13.0,7.20278263092041,6.0,0.0,0.0,7.0,1.0,2.68379998207092,0.0,1.46000003814697,3.61999988555908,12.0,56.1422996520996
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,21.0,0.486227303743362,0.0,3.0,7.0,0.0,0.0,0.697300016880035,3.0,1.67999994754791,1.69799995422363,6.0,32.2430000305176
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,26.0,0.000585640023928136,6.0,0.0,4.0,15.0,0.0,-0.0241999998688698,5.0,1.78999996185303,1.79900002479553,17.0,26.8626003265381
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,12.0,0.698060274124146,6.0,0.0,0.0,7.0,1.0,0.835500001907349,0.0,1.67999994754791,1.0,8.0,36.4945983886719
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,13.0,0.155472487211227,0.0,4.0,5.0,1.0,0.0,-0.394300013780594,2.0,1.78999996185303,1.15600001811981,4.0,19.6534004211426
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,17.0,5.18973970413208,6.0,0.0,0.0,7.0,1.0,2.27810001373291,0.0,1.78999996185303,1.77900004386902,12.0,57.5004005432129
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,14.0,2.82744216918945,6.0,0.0,0.0,7.0,1.0,1.68149995803833,0.0,1.57000005245209,2.63199996948242,11.0,53.3703994750977
-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-1,29.0,,11.0,0.0,3.0,17.0,2.0,,2.0,1.46000003814697,,18.0,
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,28.0,2.4922935962677,0.0,0.0,0.0,0.0,1.0,-1.5786999464035,0.0,2.45000004768372,2.31200003623962,13.0,44.1259002685547
-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%2Fs1,52.0,1.89695525169373,0.0,3.0,3.0,4.0,1.0,1.37730002403259,2.0,3.44000005722046,6.11299991607666,24.0,90.3136978149414
-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,28.0,5.93068599700928,12.0,3.0,4.0,6.0,1.0,2.43530011177063,2.0,3.0,2.07500004768372,17.0,72.1032028198242
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,12.0,1.54306089878082,6.0,0.0,0.0,7.0,1.0,1.2422000169754,0.0,1.67999994754791,0.824000000953674,8.0,33.2155990600586
-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%2C1-5H3,40.0,4.06869220733643,6.0,2.0,9.0,11.0,0.0,2.0171000957489,7.0,2.00999999046326,3.07500004768372,19.0,81.5680999755859
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,18.0,5.27253437042236,6.0,0.0,0.0,6.0,0.0,2.29620003700256,0.0,2.33999991416931,2.8659999370575,8.0,39.5197982788086
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,13.0,0.448096364736557,6.0,0.0,2.0,8.0,0.0,-0.669399976730347,1.0,1.89999997615814,-0.426999986171722,8.0,32.4600982666016
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,28.0,4.56976127624512,0.0,8.0,9.0,0.0,1.0,-2.13770008087158,5.0,2.23000001907349,2.95099997520447,8.0,33.975399017334
-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%2Fs1,52.0,4.61562252044678,0.0,3.0,3.0,4.0,1.0,2.14840006828308,1.0,3.44000005722046,5.77600002288818,24.0,90.2817993164062
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,30.0,3.18051552772522,0.0,6.0,6.0,3.0,0.0,-1.78340005874634,5.0,2.33999991416931,3.31299996376038,12.0,37.6071014404297
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,28.0,10.731520652771,6.0,2.0,3.0,8.0,0.0,3.27589988708496,2.0,2.77999997138977,4.70900011062622,12.0,57.7896003723145
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,28.0,1.65688383579254,6.0,2.0,5.0,9.0,0.0,1.28719997406006,4.0,2.45000004768372,1.80999994277954,13.0,58.2363014221191
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,14.0,2.5115909576416,6.0,0.0,2.0,9.0,1.0,1.58480000495911,0.0,1.78999996185303,1.88199996948242,11.0,52.6082000732422
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,17.0,0.116758890450001,6.0,0.0,2.0,8.0,1.0,0.341699987649918,1.0,2.00999999046326,0.975000023841858,9.0,39.2047996520996
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,29.0,0.00559504004195333,6.0,0.0,2.0,10.0,1.0,0.0747999995946884,2.0,2.00999999046326,0.861000001430511,16.0,62.6654014587402
-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,35.0,3.65039229393005,18.0,0.0,2.0,20.0,0.0,1.91059994697571,3.0,3.22000002861023,1.97699999809265,22.0,97.8239974975586
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,19.0,0.00822648964822292,0.0,0.0,0.0,4.0,3.0,-0.0907000005245209,0.0,1.57000005245209,1.33200001716614,9.0,32.6875991821289
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,28.0,0.00913935992866755,6.0,2.0,7.0,7.0,2.0,0.095600001513958,5.0,2.23000001907349,0.14300000667572,13.0,57.1595001220703
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,21.0,0.110955610871315,0.0,2.0,2.0,2.0,1.0,-0.333099991083145,0.0,2.23000001907349,1.35000002384186,9.0,30.2702007293701
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,29.0,0.737193942070007,6.0,0.0,0.0,6.0,1.0,0.85860002040863,2.0,2.45000004768372,0.559000015258789,14.0,59.494701385498
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,17.0,1.05472898483276,6.0,0.0,2.0,13.0,1.0,1.02699995040894,2.0,1.35000002384186,0.903999984264374,13.0,45.1990013122559
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,17.0,1.04407525062561,6.0,0.0,0.0,7.0,1.0,1.02180004119873,0.0,2.00999999046326,1.29299998283386,9.0,43.5037994384766
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,8.0,0.166790559887886,0.0,3.0,4.0,4.0,0.0,0.408399999141693,1.0,1.67999994754791,0.293000012636185,3.0,16.3659992218018
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,15.0,0.256947606801987,6.0,0.0,2.0,10.0,1.0,-0.506900012493134,1.0,1.67999994754791,1.72000002861023,10.0,5.45039987564087
-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,29.0,2.35714602470398,12.0,0.0,0.0,9.0,0.0,1.5353000164032,1.0,2.89000010490417,1.87699997425079,19.0,73.7113037109375
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,29.0,1.71845877170563,0.0,0.0,0.0,0.0,0.0,1.31089997291565,0.0,2.45000004768372,2.59500002861023,12.0,44.032600402832
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.0,0.33108514547348,6.0,0.0,0.0,7.0,1.0,0.575399994850159,0.0,1.89999997615814,0.901000022888184,8.0,39.2218017578125
-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%29,53.0,4.12496089935303,12.0,3.0,5.0,6.0,4.0,-2.03099989891052,4.0,2.67000007629395,5.40000009536743,24.0,49.9654006958008
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,20.0,0.311922252178192,0.0,7.0,8.0,2.0,1.0,-0.558499991893768,3.0,2.11999988555908,1.79100000858307,7.0,28.360200881958
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,14.0,0.117580406367779,6.0,0.0,0.0,6.0,0.0,-0.342900007963181,0.0,2.00999999046326,0.140000000596046,7.0,31.8628005981445
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,17.0,1.34536802768707,0.0,6.0,7.0,2.0,1.0,1.15989995002747,3.0,2.00999999046326,1.20299994945526,6.0,30.7087001800537
-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%2Fs1,31.0,0.430729687213898,0.0,3.0,3.0,0.0,1.0,0.656300008296967,1.0,2.45000004768372,3.21099996566772,11.0,44.9238014221191
-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%29,27.0,2.30948805809021,12.0,0.0,3.0,16.0,2.0,1.519700050354,2.0,2.55999994277954,1.89600002765656,17.0,70.1010971069336
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,23.0,0.218088999390602,12.0,0.0,2.0,14.0,0.0,0.467000007629395,2.0,2.55999994277954,0.776000022888184,15.0,61.2478981018066
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,17.0,0.354501157999039,6.0,0.0,2.0,9.0,0.0,0.595399975776672,1.0,1.89999997615814,3.21700000762939,10.0,8.38790035247803
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,17.0,0.349990546703339,0.0,2.0,7.0,3.0,1.0,0.591600000858307,3.0,1.57000005245209,0.570999979972839,6.0,28.6380996704102
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,15.0,0.171810254454613,6.0,0.0,2.0,9.0,1.0,0.414499998092651,0.0,1.89999997615814,0.541999995708466,10.0,44.2002983093262
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,20.0,0.907065749168396,0.0,2.0,8.0,3.0,0.0,0.952400028705597,2.0,1.89999997615814,1.54100000858307,7.0,31.2166004180908
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,21.0,1.87115037441254,15.0,0.0,0.0,13.0,0.0,1.36790001392365,0.0,2.67000007629395,1.91700005531311,15.0,59.7458992004395
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,34.0,2.48629832267761,0.0,4.0,5.0,6.0,0.0,1.57679998874664,2.0,2.77999997138977,3.65000009536743,14.0,60.6614990234375
-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,38.0,7.67899513244629,18.0,0.0,5.0,23.0,0.0,2.77110004425049,6.0,2.89000010490417,3.05100011825562,25.0,101.859199523926
-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%29,28.0,3.73880887031555,6.0,3.0,4.0,9.0,1.0,1.93359994888306,2.0,2.45000004768372,2.02600002288818,13.0,55.0839004516602
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,33.0,7.29756212234497,0.0,10.0,11.0,0.0,1.0,-2.7014000415802,8.0,2.45000004768372,4.2649998664856,10.0,36.4682998657227
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,23.0,0.726926743984222,6.0,0.0,2.0,8.0,0.0,0.85259997844696,2.0,2.23000001907349,1.47699999809265,11.0,48.5247993469238
-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%2C1-2H3,37.0,1.37639820575714,6.0,6.0,7.0,10.0,0.0,-1.17320001125336,8.0,2.67000007629395,3.39800000190735,17.0,65.877197265625
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,9.0,1.53636026382446,0.0,2.0,6.0,0.0,1.0,1.23950004577637,1.0,1.24000000953674,1.33700001239777,5.0,28.215799331665
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,6.0,,0.0,0.0,3.0,3.0,1.0,,0.0,1.01999998092651,-1.67900002002716,2.0,
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,20.0,0.0078322496265173,6.0,0.0,2.0,13.0,1.0,0.0885000005364418,2.0,1.46000003814697,2.57699990272522,14.0,13.8382997512817
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,19.0,1.03286564350128,0.0,0.0,2.0,3.0,1.0,-1.01629996299744,0.0,1.89999997615814,1.16299998760223,8.0,26.7140998840332
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,28.0,5.83222484588623,0.0,8.0,9.0,0.0,1.0,-2.41499996185303,6.0,2.23000001907349,3.05999994277954,8.0,32.3026008605957
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,15.0,3.42176008224487,6.0,0.0,0.0,6.0,0.0,1.84979999065399,0.0,2.23000001907349,2.47399997711182,7.0,35.2378005981445
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,0.103555239737034,6.0,2.0,4.0,10.0,2.0,0.321799993515015,1.0,2.00999999046326,0.61599999666214,11.0,45.7897987365723
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,8.0,3.8239803314209,0.0,2.0,5.0,0.0,0.0,1.95550000667572,1.0,1.35000002384186,2.15799999237061,4.0,25.7096996307373
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,23.0,1.32641291618347,6.0,2.0,4.0,6.0,1.0,1.15170001983643,3.0,2.33999991416931,1.33899998664856,10.0,47.7383995056152
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,33.0,3.08458971977234,0.0,5.0,11.0,0.0,0.0,-1.75629997253418,8.0,2.45000004768372,3.85800004005432,10.0,40.3105010986328
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,11.0,0.614185690879822,0.0,4.0,5.0,2.0,1.0,0.783699989318848,0.0,1.78999996185303,0.368000000715256,4.0,21.3423004150391
-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%29,26.0,3.01439046859741,11.0,0.0,5.0,14.0,1.0,1.73619997501373,2.0,2.45000004768372,2.29200005531311,16.0,63.7247009277344
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,34.0,4.76898241043091,0.0,11.0,12.0,1.0,0.0,-2.18379998207092,8.0,2.55999994277954,4.4210000038147,11.0,41.5994987487793
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,12.0,3.14033842086792,6.0,0.0,0.0,6.0,0.0,1.77209997177124,0.0,2.00999999046326,1.60399997234344,7.0,35.6720008850098
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,11.0,0.0933302491903305,0.0,4.0,5.0,2.0,1.0,0.305500000715256,0.0,1.78999996185303,0.294999986886978,4.0,19.6254005432129
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,13.0,1.46168100833893,6.0,0.0,0.0,7.0,1.0,1.20899999141693,0.0,1.89999997615814,1.31200003623962,8.0,37.2775001525879
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,25.0,0.401702433824539,6.0,2.0,4.0,10.0,0.0,0.633800029754639,4.0,2.11999988555908,1.66600000858307,14.0,61.5298004150391
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,17.0,1.6741771697998,6.0,0.0,2.0,13.0,1.0,1.29390001296997,2.0,1.35000002384186,1.12300002574921,13.0,40.8736000061035
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,14.0,1.72344386577606,6.0,0.0,0.0,7.0,1.0,1.3128000497818,0.0,1.67999994754791,2.0550000667572,10.0,48.6542015075684
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,19.0,7.53941774368286,0.0,2.0,3.0,6.0,0.0,-2.74580001831055,1.0,2.00999999046326,0.787999987602234,9.0,34.2309989929199
-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%2C1-3H3,35.0,2.54945087432861,6.0,2.0,9.0,13.0,0.0,1.59669995307922,7.0,1.89999997615814,1.81099998950958,18.0,83.4536972045898
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,21.0,0.78872162103653,0.0,0.0,0.0,5.0,4.0,-0.888100028038025,0.0,1.57000005245209,1.12999999523163,9.0,33.0928993225098
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,17.0,0.0144480401650071,0.0,0.0,0.0,3.0,2.0,0.120200000703335,0.0,1.67999994754791,1.33299994468689,8.0,32.8685989379883
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,30.0,5.82449960708618,0.0,9.0,10.0,0.0,1.0,-2.41339993476868,7.0,2.33999991416931,3.69600009918213,9.0,33.5567016601562
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,24.0,0.0730620920658112,0.0,4.0,9.0,1.0,0.0,0.270300000905991,3.0,2.00999999046326,0.160999998450279,8.0,39.128101348877
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,32.0,0.595675230026245,0.0,2.0,5.0,0.0,0.0,-0.771799981594086,3.0,2.45000004768372,2.73699998855591,11.0,40.8348999023438
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,17.0,0.764050781726837,6.0,0.0,0.0,7.0,0.0,0.874100029468536,0.0,2.23000001907349,1.067999958992,10.0,39.8465003967285
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,17.0,0.0938196927309036,0.0,3.0,7.0,3.0,0.0,-0.306300014257431,3.0,1.78999996185303,1.02199995517731,6.0,25.2385997772217
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,22.0,0.534361004829407,0.0,3.0,8.0,0.0,0.0,0.731000006198883,5.0,1.89999997615814,2.99799990653992,7.0,42.6319999694824
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,3.78847289085388,6.0,0.0,0.0,7.0,1.0,1.94640004634857,0.0,1.67999994754791,2.46600008010864,10.0,46.7098999023438
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,31.0,0.438376396894455,0.0,3.0,10.0,0.0,0.0,-0.66210001707077,6.0,2.33999991416931,2.40599989891052,9.0,43.4654998779297
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,28.0,0.758466839790344,0.0,0.0,0.0,6.0,1.0,-0.870899975299835,0.0,1.67999994754791,-1.36300003528595,15.0,48.9063987731934
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,18.0,,0.0,0.0,5.0,0.0,0.0,,0.0,1.67999994754791,0.38400000333786,4.0,
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,23.0,2.06554388999939,6.0,0.0,4.0,6.0,0.0,1.4371999502182,2.0,2.33999991416931,1.15499997138977,10.0,48.7392997741699
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,21.0,0.00988036021590233,0.0,0.0,0.0,0.0,1.0,-0.0993999987840652,0.0,1.89999997615814,0.940999984741211,8.0,31.9680995941162
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,26.0,0.687572658061981,12.0,2.0,2.0,6.0,0.0,-0.829200029373169,3.0,2.55999994277954,0.151999995112419,15.0,62.0632019042969
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,19.0,3.17516756057739,0.0,3.0,9.0,5.0,0.0,1.78190004825592,4.0,2.00999999046326,1.3289999961853,8.0,35.5802993774414
-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%2Fs1,44.0,0.812521934509277,6.0,3.0,3.0,17.0,1.0,0.901400029659271,2.0,3.44000005722046,7.94600009918213,24.0,63.4715995788574
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,19.0,0.0668222531676292,0.0,0.0,0.0,0.0,1.0,-0.258500009775162,0.0,1.78999996185303,-0.532999992370605,7.0,30.7434997558594
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,10.0,0.0669774413108826,0.0,3.0,4.0,2.0,1.0,0.258799999952316,1.0,1.67999994754791,0.11599999666214,3.0,17.423999786377
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,12.0,0.101187609136105,6.0,0.0,2.0,8.0,0.0,-0.31810000538826,0.0,1.89999997615814,-0.400000005960464,8.0,32.6370010375977
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,14.0,1.03103721141815,6.0,0.0,2.0,8.0,0.0,1.01540005207062,1.0,2.11999988555908,1.06299996376038,8.0,36.029598236084
-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%29,31.0,0.0901800915598869,0.0,4.0,4.0,3.0,2.0,-0.300300002098083,2.0,1.89999997615814,1.00399994850159,14.0,56.019401550293
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,19.0,0.125174432992935,0.0,5.0,7.0,1.0,0.0,0.353799998760223,2.0,2.00999999046326,1.51499998569489,6.0,29.5874004364014
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,19.0,0.269568651914597,6.0,0.0,3.0,7.0,0.0,-0.519200026988983,1.0,2.00999999046326,0.493000000715256,9.0,39.9272994995117
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,26.0,1.75244641304016,12.0,0.0,1.0,15.0,1.0,1.32379996776581,2.0,2.55999994277954,1.72500002384186,17.0,73.0833969116211
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,17.0,0.90992522239685,6.0,2.0,3.0,8.0,0.0,0.95389997959137,1.0,2.23000001907349,1.24399995803833,9.0,40.5060997009277
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,27.0,0.189747363328934,0.0,4.0,9.0,0.0,0.0,-0.435600012540817,6.0,2.23000001907349,3.88100004196167,8.0,40.6617012023926
-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%2Fs1,29.0,0.889626264572144,0.0,0.0,0.0,0.0,1.0,0.94319999217987,0.0,2.45000004768372,2.73399996757507,12.0,44.2816009521484
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,19.0,0.0147136896848679,0.0,5.0,7.0,1.0,0.0,0.121299996972084,3.0,2.00999999046326,2.01799988746643,6.0,28.9101009368896
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,27.0,1.39310812950134,0.0,4.0,9.0,0.0,0.0,-1.18029999732971,6.0,2.23000001907349,2.72000002861023,8.0,34.4873008728027
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,20.0,0.393881767988205,6.0,0.0,2.0,10.0,2.0,0.627600014209747,2.0,2.00999999046326,1.2059999704361,11.0,44.855598449707
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,30.0,1.77369129657745,6.0,2.0,6.0,7.0,1.0,1.33179998397827,4.0,2.45000004768372,1.66700005531311,13.0,59.443000793457
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,8.0,4.11805868148804,0.0,2.0,5.0,0.0,0.0,2.02929997444153,0.0,1.35000002384186,2.46900010108948,4.0,26.2173004150391
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,24.0,1.43041598796844,12.0,0.0,0.0,14.0,1.0,1.19599997997284,2.0,2.55999994277954,1.87100005149841,15.0,63.7915992736816
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,17.0,1.11978721618652,0.0,0.0,0.0,2.0,0.0,-1.05820000171661,0.0,2.00999999046326,0.9200000166893,7.0,23.17919921875
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,20.0,0.0401200912892818,0.0,6.0,7.0,0.0,0.0,-0.200299993157387,4.0,2.00999999046326,3.80100011825562,6.0,30.8563995361328
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,22.0,0.37136834859848,0.0,6.0,8.0,1.0,0.0,0.609399974346161,3.0,2.11999988555908,2.08400011062622,7.0,34.0391998291016
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,30.0,0.0497736111283302,0.0,5.0,11.0,1.0,0.0,0.223100006580353,6.0,2.23000001907349,1.07200002670288,10.0,45.8223991394043
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,38.0,2.57025027275085,6.0,8.0,8.0,7.0,1.0,-1.60319995880127,7.0,2.89000010490417,4.80499982833862,15.0,61.5191993713379
-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.%2Fs1,101.0,4.95507621765137,12.0,0.0,5.0,9.0,2.0,-2.2260000705719,0.0,4.65000009536743,1.69799995422363,66.0,148.869995117188
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,26.0,0.23078416287899,6.0,0.0,2.0,11.0,0.0,-0.480399996042252,4.0,2.11999988555908,1.14999997615814,14.0,55.9600982666016
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,29.0,1.40327715873718,0.0,10.0,11.0,2.0,1.0,-1.1845999956131,5.0,2.45000004768372,3.67700004577637,10.0,41.1623001098633
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,30.0,2.35745310783386,6.0,2.0,5.0,12.0,0.0,1.53540003299713,6.0,2.33999991416931,1.79200005531311,16.0,61.0800018310547
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,15.0,3.09619212150574,6.0,0.0,0.0,6.0,0.0,1.75960004329681,0.0,2.11999988555908,1.32400000095367,8.0,35.3656005859375
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,14.0,0.891324818134308,6.0,0.0,0.0,7.0,1.0,0.944100022315979,0.0,1.78999996185303,1.47800004482269,9.0,43.9379997253418
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,19.0,0.196958437561989,6.0,2.0,3.0,11.0,0.0,0.443800002336502,2.0,1.78999996185303,2.28099989891052,13.0,19.2717990875244
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,18.0,0.710817635059357,6.0,0.0,2.0,13.0,1.0,-0.843100011348724,2.0,1.35000002384186,2.39800000190735,13.0,9.99370002746582
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,9.0,0.42172035574913,0.0,2.0,6.0,0.0,1.0,0.649399995803833,1.0,1.24000000953674,0.925999999046326,5.0,13.7114000320435
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,19.0,0.00383161008358002,0.0,3.0,9.0,5.0,1.0,0.0619000010192394,4.0,1.78999996185303,0.284000009298325,8.0,32.937198638916
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,31.0,7.30620908737183,0.0,9.0,10.0,0.0,1.0,-2.70300006866455,7.0,2.33999991416931,3.62899994850159,9.0,35.2141990661621
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,14.0,0.318547368049622,6.0,0.0,2.0,8.0,0.0,0.564400017261505,1.0,1.57000005245209,1.00999999046326,13.0,36.6685981750488
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,19.0,0.941482067108154,0.0,6.0,7.0,1.0,0.0,-0.970300018787384,4.0,2.00999999046326,2.29399991035461,6.0,25.4766006469727
-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%29,31.0,1.71767234802246,6.0,0.0,5.0,11.0,1.0,1.31060004234314,2.0,2.33999991416931,2.06800007820129,17.0,63.7770004272461
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,46.0,2.29068231582642,6.0,2.0,2.0,7.0,1.0,1.51349997520447,0.0,3.44000005722046,3.49300003051758,25.0,88.3620986938477
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,20.0,0.164998441934586,6.0,0.0,2.0,8.0,0.0,0.406199991703033,2.0,2.11999988555908,1.2960000038147,10.0,44.2428016662598
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,7.0,0.033306248486042,0.0,2.0,3.0,1.0,0.0,-0.182500004768372,0.0,1.57000005245209,0.333999991416931,2.0,11.7182998657227
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,21.0,0.235807359218597,6.0,0.0,0.0,7.0,1.0,0.485599994659424,0.0,2.33999991416931,1.09200000762939,11.0,45.6109008789062
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,14.0,0.606062233448029,0.0,2.0,5.0,0.0,1.0,-0.778500020503998,2.0,1.57000005245209,-0.755999982357025,4.0,20.9622993469238
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,20.0,1.37921535968781,6.0,0.0,3.0,7.0,0.0,1.17439997196198,1.0,2.23000001907349,1.56099998950958,9.0,44.5749015808105
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,15.0,0.525480031967163,5.0,0.0,0.0,5.0,0.0,0.724900007247925,0.0,2.00999999046326,2.01200008392334,7.0,13.0840997695923
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,22.0,2.82710599899292,11.0,0.0,0.0,10.0,0.0,1.6813999414444,0.0,2.77999997138977,3.45799994468689,14.0,56.4434013366699
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,19.0,0.668960392475128,0.0,3.0,6.0,0.0,1.0,0.817900002002716,1.0,1.89999997615814,0.907000005245209,5.0,28.0611000061035
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,19.0,3.00363564491272,6.0,0.0,0.0,7.0,1.0,1.73310005664825,0.0,2.23000001907349,1.51900005340576,9.0,41.125301361084
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,11.0,2.25330114364624,0.0,3.0,5.0,0.0,0.0,1.50109994411469,1.0,1.57000005245209,2.03699994087219,4.0,25.2399997711182
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,14.0,0.0272250007838011,6.0,0.0,0.0,6.0,0.0,0.165000006556511,0.0,2.00999999046326,0.351000010967255,7.0,31.6683006286621
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,12.0,0.094249002635479,0.0,4.0,6.0,2.0,2.0,-0.307000011205673,0.0,1.67999994754791,-0.879999995231628,5.0,23.117000579834
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,16.0,0.207753643393517,0.0,5.0,6.0,1.0,0.0,-0.455799996852875,2.0,1.89999997615814,1.00699996948242,5.0,24.1298999786377
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,22.0,0.618424952030182,6.0,0.0,3.0,9.0,0.0,0.786400020122528,2.0,2.23000001907349,0.96399998664856,11.0,49.6487007141113
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,12.0,2.84091019630432,0.0,3.0,10.0,0.0,1.0,1.68550002574921,2.0,1.01999998092651,2.38800001144409,9.0,18.8316993713379
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,18.0,18.1254539489746,6.0,0.0,2.0,6.0,0.0,4.25740003585815,2.0,1.89999997615814,4.25400018692017,12.0,70.5457992553711
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,22.0,0.525480031967163,6.0,4.0,6.0,8.0,0.0,0.724900007247925,3.0,2.33999991416931,1.28999996185303,12.0,50.4012985229492
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,14.0,0.33108514547348,6.0,0.0,0.0,7.0,1.0,0.575399994850159,0.0,1.89999997615814,0.901000022888184,8.0,39.2218017578125
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,13.0,5.35968780517578,6.0,0.0,0.0,7.0,1.0,2.3150999546051,0.0,1.57000005245209,3.04299998283386,11.0,51.4261016845703
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,20.0,0.0092160003259778,0.0,0.0,0.0,0.0,0.0,0.096000000834465,0.0,1.89999997615814,-0.504000008106232,9.0,34.0691986083984
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,16.0,4.57831621170044,6.0,0.0,3.0,12.0,0.0,2.13969993591309,2.0,1.12999999523163,2.85800004005432,15.0,22.6184005737305
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,30.0,3.67718982696533,12.0,0.0,4.0,6.0,0.0,1.91760003566742,4.0,2.77999997138977,0.935999989509583,17.0,78.0609970092773
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,18.0,3.82750105857849,6.0,0.0,4.0,9.0,0.0,1.95640003681183,2.0,1.89999997615814,1.82400000095367,12.0,51.1565017700195
-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%2C1-3H3,38.0,1.08284831047058,6.0,2.0,8.0,9.0,0.0,1.04059994220734,7.0,2.55999994277954,2.22199988365173,18.0,77.7130966186523
-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-1,33.0,4.93550634384155,6.0,0.0,6.0,7.0,0.0,-2.22160005569458,2.0,1.89999997615814,0.619000017642975,15.0,32.7785987854004
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,2.84866881370544,6.0,0.0,0.0,7.0,1.0,1.6878000497818,0.0,1.67999994754791,3.80399990081787,10.0,69.5197982788086
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,8.0,2.28553915023804,0.0,2.0,4.0,0.0,0.0,1.51180005073547,1.0,1.46000003814697,1.74000000953674,3.0,20.6555995941162
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,21.0,0.588595867156982,6.0,2.0,3.0,9.0,0.0,0.767199993133545,3.0,2.23000001907349,1.09300005435944,11.0,46.9668998718262
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,24.0,1.93766403198242,12.0,0.0,2.0,14.0,0.0,1.39199995994568,2.0,2.55999994277954,0.108000002801418,15.0,69.7322006225586
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,18.0,1.59113001823425,0.0,5.0,6.0,0.0,1.0,-1.26139998435974,3.0,1.89999997615814,1.41999995708466,5.0,21.9102993011475
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.0,0.0135722495615482,6.0,0.0,0.0,7.0,1.0,0.116499997675419,0.0,1.89999997615814,0.439999997615814,8.0,34.6333999633789
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,16.0,0.00527076004073024,0.0,3.0,8.0,5.0,1.0,0.0725999996066093,4.0,1.67999994754791,-0.175999999046326,7.0,28.3528003692627
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,14.0,0.0596824884414673,6.0,0.0,0.0,7.0,1.0,-0.244299992918968,0.0,1.46000003814697,0.903999984264374,12.0,35.1445999145508
-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-1,35.0,,0.0,5.0,5.0,8.0,1.0,,5.0,2.11999988555908,3.2720000743866,17.0,
-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%2C5H2,27.0,6.1652889251709,12.0,0.0,0.0,7.0,2.0,2.48300004005432,2.0,2.45000004768372,2.26699995994568,18.0,76.7157974243164
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,28.0,1.54654097557068,0.0,9.0,10.0,1.0,0.0,-1.24360001087189,6.0,2.33999991416931,2.96700000762939,9.0,37.8881988525391
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,23.0,1.23298811912537,0.0,3.0,12.0,3.0,0.0,1.11039996147156,6.0,1.67999994754791,1.38699996471405,11.0,41.502799987793
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,33.0,13.278736114502,0.0,3.0,8.0,0.0,3.0,3.64400005340576,2.0,1.35000002384186,3.96099996566772,14.0,74.5431976318359
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,25.0,0.295500963926315,12.0,0.0,3.0,16.0,0.0,0.543600022792816,3.0,2.23000001907349,4.66699981689453,18.0,10.1204996109009
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,19.0,0.107518412172794,0.0,6.0,7.0,2.0,1.0,-0.327899992465973,3.0,2.00999999046326,1.56900000572205,6.0,27.831600189209
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,11.0,9.34463787078857,6.0,0.0,0.0,6.0,0.0,3.05690002441406,0.0,1.35000002384186,3.21300005912781,11.0,51.2977981567383
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,40.0,12.7234888076782,0.0,12.0,13.0,0.0,1.0,-3.56699991226196,10.0,2.67000007629395,5.33599996566772,12.0,43.9490013122559
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,17.0,1.16445684432983,6.0,0.0,2.0,8.0,1.0,1.07910001277924,1.0,1.78999996185303,2.12899994850159,11.0,48.6371994018555
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,25.0,1.65019714832306,0.0,3.0,11.0,5.0,0.0,1.28460001945496,6.0,2.00999999046326,0.947000026702881,10.0,41.7549018859863
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,27.0,2.77622246742249,0.0,0.0,0.0,1.0,0.0,1.66620004177094,0.0,2.33999991416931,2.53099989891052,13.0,51.1352005004883
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,19.0,0.0244922507554293,0.0,0.0,1.0,0.0,0.0,-0.156499996781349,1.0,1.89999997615814,2.0239999294281,8.0,31.7752990722656
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,12.0,0.142657294869423,0.0,0.0,4.0,2.0,1.0,-0.377700001001358,0.0,1.46000003814697,-1.38499999046326,3.0,19.5755004882812
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,21.0,2.77888894081116,6.0,4.0,5.0,6.0,1.0,1.66700005531311,1.0,2.45000004768372,1.24000000953674,11.0,48.0999984741211
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,38.0,1.29686546325684,0.0,4.0,16.0,3.0,0.0,-1.13880002498627,11.0,2.33999991416931,2.63199996948242,15.0,54.5499992370605
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,25.0,1.87991523742676,12.0,0.0,2.0,15.0,0.0,1.37109994888306,3.0,2.67000007629395,1.56599998474121,16.0,67.2599029541016
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,29.0,3.54079484939575,0.0,9.0,11.0,3.0,1.0,-1.88170003890991,7.0,2.23000001907349,3.58699989318848,10.0,35.1367988586426
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,19.0,0.648186028003693,0.0,0.0,0.0,0.0,2.0,-0.80510002374649,0.0,1.78999996185303,-0.312000006437302,7.0,30.0331993103027
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,17.0,0.116758890450001,6.0,0.0,2.0,8.0,1.0,0.341699987649918,1.0,2.00999999046326,0.975000023841858,9.0,39.2047996520996
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,26.0,1.46289026737213,12.0,0.0,3.0,15.0,0.0,1.20949995517731,3.0,2.67000007629395,1.40799999237061,16.0,69.3609008789062
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,22.0,0.282598555088043,0.0,2.0,3.0,0.0,1.0,-0.531599998474121,2.0,1.78999996185303,-1.0460000038147,9.0,35.3549003601074
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,16.0,0.0812250003218651,0.0,2.0,5.0,0.0,1.0,0.284999996423721,2.0,1.78999996185303,0.670000016689301,4.0,23.2810001373291
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,12.0,0.0879122465848923,0.0,3.0,5.0,0.0,1.0,0.296499997377396,1.0,1.57000005245209,0.726000010967255,4.0,22.1889991760254
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,26.0,1.31675624847412,6.0,3.0,4.0,11.0,0.0,1.14750003814697,3.0,2.45000004768372,1.44700002670288,13.0,59.8922004699707
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,27.0,2.58309173583984,0.0,9.0,10.0,1.0,0.0,-1.60720002651215,6.0,2.33999991416931,3.69799995422363,9.0,34.1161003112793
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,18.0,0.055601641535759,0.0,0.0,0.0,0.0,0.0,0.235799998044968,0.0,1.89999997615814,2.71000003814697,8.0,29.6734008789062
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,0.103555239737034,6.0,2.0,4.0,10.0,2.0,0.321799993515015,1.0,2.00999999046326,0.61599999666214,11.0,45.7897987365723
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,17.0,0.419644832611084,0.0,5.0,7.0,0.0,0.0,0.647800028324127,4.0,1.78999996185303,2.81399989128113,6.0,29.3903999328613
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,12.0,4.65394306182861,0.0,4.0,6.0,2.0,0.0,2.15729999542236,2.0,1.67999994754791,2.02500009536743,5.0,29.4885005950928
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,12.0,0.00159201002679765,6.0,0.0,0.0,7.0,1.0,0.0399000011384487,0.0,1.67999994754791,0.455000013113022,8.0,33.0279006958008
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,11.0,0.326955229043961,0.0,4.0,5.0,2.0,1.0,0.571799993515015,1.0,1.78999996185303,-0.0729999989271164,4.0,19.4927997589111
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,14.0,1.50822961330414,6.0,0.0,0.0,6.0,0.0,1.22809994220734,0.0,1.89999997615814,1.08599996566772,8.0,36.7667007446289
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,17.0,1.1835263967514,11.0,0.0,0.0,10.0,0.0,1.08790004253387,0.0,2.33999991416931,0.874000012874603,11.0,46.8578987121582
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,25.0,4.84396076202393,6.0,3.0,4.0,7.0,1.0,2.20090007781982,1.0,2.45000004768372,2.71799993515015,11.0,50.4679985046387
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,21.0,0.0197683591395617,0.0,2.0,9.0,3.0,0.0,0.140599995851517,5.0,1.78999996185303,0.474000006914139,8.0,32.7500991821289
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,18.0,0.00497025018557906,6.0,0.0,3.0,10.0,3.0,-0.0705000013113022,1.0,1.89999997615814,0.902999997138977,10.0,41.7619018554688
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,32.0,2.23084092140198,6.0,2.0,9.0,6.0,0.0,1.49360001087189,6.0,2.23000001907349,1.45899999141693,15.0,63.6052017211914
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,25.0,0.432963997125626,0.0,3.0,13.0,6.0,0.0,0.657999992370605,5.0,1.35000002384186,0.270999997854233,12.0,48.0792007446289
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,20.0,6.57050704956055,6.0,2.0,4.0,3.0,1.0,-2.56329989433289,2.0,1.78999996185303,0.781000018119812,10.0,9.5034999847412
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,11.0,1.4976863861084,0.0,3.0,5.0,0.0,0.0,1.22379994392395,2.0,1.57000005245209,2.09800004959106,4.0,23.5671997070312
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,15.0,0.256947606801987,6.0,0.0,2.0,10.0,1.0,-0.506900012493134,1.0,1.67999994754791,2.57800006866455,10.0,5.45039987564087
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,22.0,1.06461119651794,0.0,7.0,8.0,1.0,0.0,-1.03180003166199,4.0,2.11999988555908,2.14499998092651,7.0,29.9531002044678
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,12.0,4.58302450180054,6.0,0.0,0.0,6.0,0.0,2.14079999923706,0.0,1.89999997615814,1.97000002861023,8.0,40.3881988525391
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,15.0,0.947507560253143,0.0,4.0,5.0,0.0,1.0,-0.973399996757507,2.0,1.78999996185303,0.851000010967255,4.0,18.9986991882324
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,16.0,0.0122766401618719,6.0,0.0,2.0,10.0,2.0,-0.110799998044968,1.0,1.89999997615814,0.697000026702881,10.0,39.2406005859375
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,16.0,0.00839055981487036,0.0,5.0,6.0,1.0,0.0,-0.0916000008583069,2.0,1.89999997615814,0.690999984741211,5.0,26.2418003082275
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,29.0,0.133809641003609,0.0,2.0,7.0,4.0,1.0,-0.365799993276596,4.0,2.00999999046326,2.95799994468689,13.0,42.7302017211914
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,14.0,0.855995059013367,6.0,0.0,2.0,8.0,0.0,0.92519998550415,1.0,2.00999999046326,0.757000029087067,9.0,36.157398223877
-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%2C1H3,44.0,4.7489128112793,6.0,10.0,10.0,7.0,1.0,-2.17919993400574,9.0,3.10999989509583,5.94299983978271,17.0,67.342399597168
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,21.0,1.24322497844696,0.0,3.0,9.0,5.0,0.0,1.11500000953674,3.0,2.00999999046326,1.59700000286102,8.0,35.9161987304688
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,18.0,5.27253437042236,6.0,0.0,0.0,6.0,0.0,2.29620003700256,0.0,2.33999991416931,2.8659999370575,8.0,39.5197982788086
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,21.0,1.57577812671661,6.0,3.0,4.0,7.0,1.0,1.25530004501343,3.0,2.33999991416931,1.61300003528595,10.0,48.4429016113281
-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%29,30.0,0.413577616214752,6.0,0.0,5.0,11.0,1.0,0.643100023269653,4.0,2.23000001907349,2.27300000190735,15.0,61.6697998046875
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,28.0,2.58502078056335,0.0,9.0,10.0,1.0,0.0,-1.60780000686646,6.0,2.33999991416931,3.28299999237061,9.0,35.7762985229492
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,17.0,0.300632894039154,6.0,0.0,2.0,7.0,1.0,0.54830002784729,1.0,2.00999999046326,0.902999997138977,9.0,39.4080009460449
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,27.0,4.51732492446899,0.0,8.0,9.0,0.0,1.0,-2.12540006637573,6.0,2.23000001907349,3.12700009346008,8.0,30.6450996398926
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,16.0,4.60102510452271,6.0,0.0,3.0,8.0,0.0,2.14499998092651,1.0,1.89999997615814,1.75899994373322,12.0,41.1487998962402
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,24.0,2.64387607574463,6.0,2.0,2.0,6.0,0.0,1.62600004673004,2.0,2.55999994277954,3.79399991035461,10.0,49.2165985107422
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,12.0,6.2975902557373,6.0,0.0,0.0,6.0,0.0,2.50950002670288,0.0,1.78999996185303,2.54699993133545,9.0,45.1044006347656
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,26.0,2.80629515647888,6.0,2.0,5.0,7.0,0.0,1.67519998550415,3.0,2.45000004768372,2.40700006484985,11.0,53.1624984741211
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,17.0,0.407682240009308,6.0,0.0,2.0,7.0,1.0,0.638499975204468,1.0,2.11999988555908,0.998000025749207,8.0,39.280200958252
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,15.0,0.223728999495506,0.0,5.0,7.0,1.0,0.0,-0.47299998998642,2.0,1.78999996185303,0.231000006198883,6.0,26.0900001525879
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,16.0,0.634412229061127,6.0,0.0,2.0,10.0,1.0,-0.796500027179718,1.0,1.67999994754791,1.65299999713898,10.0,7.10790014266968
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,22.0,3.38192105293274,0.0,6.0,7.0,0.0,1.0,-1.83899998664856,4.0,2.00999999046326,1.92200005054474,6.0,26.4794006347656
-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%2Fs1,52.0,3.8734176158905,0.0,2.0,2.0,3.0,1.0,1.96809995174408,2.0,3.44000005722046,6.31599998474121,24.0,89.8181991577148
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,14.0,3.06950402259827,6.0,0.0,0.0,8.0,2.0,1.75199997425079,0.0,1.46000003814697,3.39100003242493,12.0,53.0316009521484
-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-1,37.0,,6.0,2.0,8.0,6.0,0.0,,5.0,2.67000007629395,4.56099987030029,14.0,
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,17.0,0.184212639927864,0.0,0.0,0.0,2.0,0.0,0.429199993610382,0.0,2.23000001907349,2.99699997901917,8.0,29.6931991577148
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,21.0,0.0197121594101191,0.0,3.0,7.0,0.0,0.0,0.140400007367134,4.0,2.00999999046326,2.74300003051758,6.0,34.8385009765625
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,11.0,0.000445209996541962,0.0,0.0,5.0,3.0,0.0,0.0210999995470047,1.0,1.57000005245209,0.24099999666214,4.0,17.4127998352051
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,22.0,4.75022029876709,6.0,0.0,0.0,7.0,1.0,2.17950010299683,0.0,2.33999991416931,1.70000004768372,10.0,45.407299041748
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,14.0,0.135350406169891,0.0,5.0,6.0,2.0,1.0,0.367900013923645,1.0,1.89999997615814,0.386999994516373,5.0,24.4908008575439
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,16.0,0.0180364903062582,0.0,4.0,6.0,1.0,0.0,-0.134299993515015,2.0,1.89999997615814,1.44900000095367,5.0,24.4582996368408
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,18.0,0.464305967092514,6.0,0.0,3.0,12.0,1.0,-0.681400001049042,2.0,1.67999994754791,1.19200003147125,12.0,10.3273000717163
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,20.0,0.101124003529549,6.0,2.0,2.0,7.0,1.0,0.317999988794327,1.0,2.23000001907349,1.39100003242493,9.0,43.6360015869141
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,19.0,0.255631357431412,0.0,6.0,7.0,2.0,1.0,-0.505599975585938,3.0,2.00999999046326,1.47300004959106,6.0,29.3173007965088
-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%2C1-2H3,34.0,15.8834133148193,6.0,2.0,11.0,6.0,0.0,3.98539996147156,8.0,1.89999997615814,4.23000001907349,18.0,92.4509963989258
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,13.0,0.706104099750519,6.0,0.0,0.0,7.0,1.0,0.840300023555756,0.0,2.00999999046326,0.94599997997284,7.0,32.5612983703613
-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,42.0,13.7003622055054,0.0,12.0,16.0,2.0,1.0,3.7014000415802,7.0,3.0,4.28999996185303,15.0,73.6714019775391
-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%2C9H2,33.0,8.86669731140137,6.0,0.0,4.0,6.0,0.0,2.97769999504089,3.0,2.23000001907349,3.79500007629395,18.0,137.143600463867
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,16.0,5.32594060897827,0.0,4.0,6.0,4.0,0.0,2.30780005455017,1.0,2.11999988555908,2.74000000953674,5.0,28.8584003448486
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,15.0,0.30969226360321,0.0,0.0,0.0,0.0,1.0,-0.556500017642975,0.0,1.67999994754791,0.0209999997168779,6.0,23.1618003845215
-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%2C1-4H3,42.0,1.02697956562042,6.0,3.0,7.0,9.0,1.0,-1.01339995861053,9.0,2.45000004768372,1.1710000038147,19.0,77.3302001953125
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,16.0,0.0571210011839867,6.0,0.0,2.0,11.0,0.0,-0.238999992609024,2.0,1.78999996185303,2.33400011062622,11.0,9.17969989776611
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,18.0,2.2943160533905,6.0,2.0,2.0,6.0,0.0,1.51470005512238,1.0,2.33999991416931,2.93799996376038,8.0,40.0862007141113
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,19.0,0.255631357431412,0.0,6.0,7.0,2.0,1.0,-0.505599975585938,3.0,2.00999999046326,1.47300004959106,6.0,29.3173007965088
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,22.0,0.0519384108483791,0.0,2.0,3.0,0.0,0.0,0.227899998426437,2.0,1.78999996185303,1.84599995613098,8.0,33.1856002807617
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,14.0,1.43448531627655,0.0,3.0,5.0,0.0,2.0,-1.19770002365112,1.0,1.57000005245209,-0.814999997615814,4.0,20.7954998016357
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,22.0,9.68703365325928,0.0,6.0,8.0,4.0,0.0,3.11240005493164,1.0,2.33999991416931,3.12800002098083,7.0,40.2053985595703
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,14.0,1.02941310405731,6.0,0.0,0.0,8.0,2.0,1.01460003852844,0.0,1.67999994754791,2.23699998855591,10.0,43.5992012023926
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,23.0,1.78302609920502,6.0,2.0,3.0,7.0,1.0,1.33529996871948,2.0,2.33999991416931,1.81299996376038,10.0,47.8559989929199
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,44.0,1.28867900371552,0.0,10.0,18.0,3.0,0.0,-1.13520002365112,13.0,2.55999994277954,3.76999998092651,17.0,59.1324005126953
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,7.0,0.0108576398342848,0.0,3.0,5.0,2.0,0.0,0.10419999808073,0.0,1.57000005245209,-0.657000005245209,4.0,16.9463996887207
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,25.0,0.728291571140289,0.0,0.0,0.0,2.0,0.0,-0.853399991989136,0.0,2.45000004768372,1.84200000762939,13.0,42.521800994873
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,14.0,0.486785292625427,6.0,0.0,3.0,9.0,0.0,0.697700023651123,1.0,1.67999994754791,2.77900004386902,10.0,8.50139999389648
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,16.0,0.00272484007291496,6.0,0.0,2.0,10.0,1.0,-0.0522000007331371,1.0,1.57000005245209,1.74899995326996,11.0,12.72350025177
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,9.0,0.0197683591395617,0.0,2.0,4.0,3.0,1.0,-0.140599995851517,0.0,1.46000003814697,0.577000021934509,3.0,15.2531995773315
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,15.0,0.674040973186493,6.0,0.0,2.0,9.0,1.0,0.82099997997284,1.0,1.89999997615814,1.35500001907349,10.0,42.3512992858887
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,34.0,8.94608116149902,0.0,10.0,11.0,0.0,1.0,-2.9909999370575,8.0,2.45000004768372,4.19799995422363,10.0,38.1258010864258
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,23.0,0.716562271118164,0.0,8.0,9.0,2.0,1.0,-0.846499979496002,4.0,2.23000001907349,2.35999989509583,8.0,31.2717990875244
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,43.0,14.8610248565674,0.0,13.0,14.0,0.0,1.0,-3.85500001907349,11.0,2.77999997138977,5.90500020980835,13.0,46.8605995178223
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,25.0,0.0402804911136627,12.0,0.0,3.0,16.0,0.0,-0.200699999928474,3.0,2.33999991416931,4.78200006484985,17.0,4.5048999786377
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,17.0,0.0495062507688999,0.0,5.0,7.0,2.0,1.0,0.222499996423721,1.0,2.00999999046326,0.763000011444092,6.0,27.1746006011963
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,16.0,1.59516894817352,0.0,4.0,5.0,0.0,1.0,-1.26300001144409,2.0,1.78999996185303,0.783999979496002,4.0,20.6562004089355
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,12.0,5.33055734634399,6.0,0.0,0.0,6.0,0.0,2.30879998207092,0.0,1.89999997615814,2.32200002670288,8.0,46.0242004394531
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,5.0,0.51609855890274,0.0,0.0,3.0,0.0,0.0,0.718400001525879,0.0,1.24000000953674,3.68799996376038,3.0,45.6068992614746
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,9.0,1.26202750205994,0.0,2.0,6.0,3.0,2.0,1.12339997291565,1.0,1.24000000953674,0.976999998092651,5.0,23.8766002655029
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,21.0,0.301950246095657,0.0,0.0,0.0,0.0,1.0,-0.549499988555908,0.0,1.89999997615814,0.34400001168251,8.0,32.9366989135742
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,28.0,2.96390652656555,0.0,5.0,9.0,0.0,1.0,1.72160005569458,2.0,2.23000001907349,2.77500009536743,8.0,41.8714981079102
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,19.0,0.00214368989691138,6.0,0.0,2.0,10.0,1.0,-0.0463000014424324,2.0,2.00999999046326,0.58899998664856,11.0,44.2785987854004
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,19.0,2.62828946113586,6.0,0.0,3.0,9.0,1.0,1.62119996547699,1.0,2.00999999046326,1.21899998188019,11.0,49.1105003356934
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,21.0,7.52185487747192,6.0,0.0,0.0,6.0,0.0,2.74259996414185,0.0,2.45000004768372,3.25799989700317,9.0,43.8017997741699
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,21.0,1.1972736120224,0.0,3.0,9.0,5.0,0.0,1.09420001506805,4.0,2.00999999046326,1.61099994182587,8.0,35.3437995910645
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,26.0,1.36960208415985,0.0,6.0,10.0,3.0,0.0,-1.17030000686646,6.0,2.11999988555908,2.72900009155273,9.0,33.9734001159668
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,16.0,0.00868623983114958,6.0,0.0,3.0,12.0,0.0,-0.0931999981403351,2.0,1.46000003814697,2.5699999332428,12.0,5.77159976959229
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,11.0,2.28856372833252,0.0,3.0,5.0,0.0,0.0,1.51279997825623,2.0,1.57000005245209,2.7739999294281,4.0,29.534200668335
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,16.0,0.534214794635773,6.0,2.0,3.0,8.0,0.0,-0.73089998960495,1.0,2.00999999046326,-0.24600000679493,9.0,36.9365997314453
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,11.0,0.233965694904327,0.0,0.0,0.0,3.0,0.0,-0.483700007200241,0.0,1.78999996185303,0.757000029087067,5.0,18.8031997680664
-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%2C1-2H3,42.0,0.0384944416582584,6.0,4.0,7.0,12.0,0.0,-0.196199998259544,10.0,2.77999997138977,3.22399997711182,20.0,73.9672012329102
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,19.0,1.11957561969757,6.0,0.0,4.0,11.0,0.0,1.05809998512268,2.0,2.11999988555908,0.310999989509583,12.0,46.7025985717773
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,31.0,3.3441436290741,0.0,2.0,16.0,10.0,0.0,1.8286999464035,9.0,1.67999994754791,1.37399995326996,15.0,51.3498992919922
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,17.0,1.03836095333099,6.0,0.0,3.0,7.0,1.0,1.01900005340576,1.0,1.67999994754791,1.32000005245209,12.0,39.847900390625
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,16.0,3.47300505638123,6.0,0.0,3.0,9.0,2.0,1.86360001564026,1.0,1.78999996185303,1.90900003910065,11.0,47.6445007324219
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,13.0,0.950625002384186,0.0,3.0,4.0,0.0,1.0,-0.975000023841858,1.0,1.67999994754791,0.215000003576279,3.0,17.7446002960205
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,16.0,2.74034905433655,6.0,0.0,0.0,7.0,1.0,1.6554000377655,0.0,2.00999999046326,1.49300003051758,9.0,41.5595016479492
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,17.0,1.57954621315002,6.0,0.0,2.0,11.0,2.0,-1.25680005550385,1.0,1.57000005245209,1.54799997806549,11.0,9.67249965667725
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,11.0,1.40896904468536,0.0,2.0,4.0,0.0,2.0,-1.18700003623962,1.0,1.46000003814697,-1.27499997615814,3.0,16.2110996246338
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,28.0,2.75427222251892,6.0,4.0,6.0,6.0,1.0,1.65960001945496,3.0,2.55999994277954,2.61899995803833,12.0,55.3855018615723
-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%2C1-2H3,36.0,0.910116016864777,0.0,4.0,16.0,8.0,0.0,-0.953999996185303,10.0,2.33999991416931,2.92600011825562,15.0,55.6199989318848
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,44.0,2.68304395675659,0.0,4.0,17.0,5.0,0.0,-1.63800001144409,12.0,2.23000001907349,3.35999989509583,16.0,60.3110008239746
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,25.0,0.0837523564696312,6.0,4.0,5.0,7.0,0.0,0.289400011301041,4.0,2.45000004768372,2.61700010299683,11.0,48.3367004394531
-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%29,24.0,3.32734084129333,6.0,0.0,6.0,10.0,1.0,1.82410001754761,2.0,1.89999997615814,2.31599998474121,14.0,62.086799621582
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,20.0,0.0536385588347912,6.0,2.0,2.0,6.0,0.0,-0.231600001454353,1.0,2.23000001907349,0.785000026226044,9.0,40.9931983947754
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,14.0,0.875721633434296,0.0,4.0,6.0,0.0,0.0,0.935800015926361,3.0,1.67999994754791,2.45600008964539,5.0,26.4787998199463
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,25.0,2.38795208930969,0.0,0.0,0.0,0.0,0.0,1.54530000686646,0.0,2.23000001907349,2.27999997138977,9.0,38.0587005615234
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,15.0,3.11381316184998,0.0,3.0,5.0,0.0,2.0,-1.76460003852844,2.0,1.57000005245209,-0.984000027179718,4.0,20.7801990509033
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,17.0,0.306362241506577,6.0,0.0,2.0,13.0,1.0,-0.55349999666214,2.0,1.35000002384186,2.46499991416931,13.0,8.33619976043701
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,19.0,0.00214368989691138,6.0,0.0,2.0,10.0,1.0,-0.0463000014424324,2.0,2.00999999046326,1.01800000667572,11.0,44.2785987854004
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,36.0,6.10682964324951,0.0,12.0,13.0,1.0,0.0,-2.47119998931885,9.0,2.67000007629395,5.40500020980835,12.0,42.8508987426758
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,14.0,0.00217155995778739,6.0,0.0,3.0,9.0,0.0,-0.0465999990701675,1.0,1.78999996185303,2.89400005340576,9.0,2.88579988479614
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,20.0,1.06523036956787,0.0,5.0,8.0,2.0,1.0,1.0320999622345,1.0,2.11999988555908,1.05999994277954,7.0,32.6320991516113
-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-1,34.0,,0.0,5.0,5.0,8.0,1.0,,4.0,2.00999999046326,2.61400008201599,16.0,
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,21.0,0.534068644046783,12.0,0.0,0.0,12.0,0.0,0.730799973011017,1.0,2.55999994277954,1.79499995708466,13.0,55.9019012451172
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,25.0,4.52412891387939,0.0,7.0,8.0,0.0,1.0,-2.12700009346008,5.0,2.11999988555908,2.4909999370575,7.0,29.3910007476807
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,9.0,2.30493116378784,0.0,3.0,5.0,2.0,0.0,1.51820003986359,1.0,1.57000005245209,2.09899997711182,4.0,25.2765998840332
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,22.0,0.0116208400577307,6.0,0.0,2.0,10.0,1.0,-0.107799999415874,2.0,2.11999988555908,1.19900000095367,12.0,48.7551002502441
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,19.0,0.165160953998566,6.0,0.0,2.0,10.0,1.0,0.406399995088577,2.0,1.89999997615814,1.34200000762939,12.0,51.812801361084
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,26.0,2.28070402145386,12.0,0.0,3.0,16.0,1.0,1.51020002365112,3.0,2.55999994277954,2.125,17.0,67.9163970947266
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,17.0,0.764050781726837,6.0,0.0,0.0,7.0,0.0,0.874100029468536,0.0,2.23000001907349,1.067999958992,10.0,39.8465003967285
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,17.0,0.426539599895477,6.0,0.0,0.0,7.0,1.0,0.65310001373291,0.0,2.11999988555908,0.926999986171722,8.0,38.7876014709473
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,20.0,0.00861184019595385,6.0,0.0,4.0,11.0,2.0,0.092799998819828,2.0,1.89999997615814,0.936999976634979,12.0,44.9351005554199
-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%29,32.0,6.51474571228027,6.0,0.0,5.0,10.0,1.0,2.5524001121521,3.0,2.45000004768372,3.13299989700317,15.0,63.434398651123
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,19.0,0.0589518398046494,6.0,2.0,3.0,9.0,1.0,-0.242799997329712,1.0,2.11999988555908,0.119000002741814,10.0,44.0559005737305
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,23.0,0.0743652880191803,6.0,2.0,5.0,10.0,1.0,0.272700011730194,3.0,2.11999988555908,0.601000010967255,12.0,49.567699432373
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,16.0,0.255328088998795,6.0,0.0,2.0,11.0,0.0,0.505299985408783,2.0,1.67999994754791,2.4300000667572,12.0,14.7952995300293
-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-1,15.0,,6.0,0.0,3.0,9.0,0.0,,1.0,1.89999997615814,2.18499994277954,9.0,
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,16.0,0.971604466438293,0.0,4.0,5.0,0.0,1.0,-0.985700011253357,1.0,1.78999996185303,0.675000011920929,4.0,22.3290004730225
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,16.0,0.0571210011839867,6.0,0.0,2.0,11.0,0.0,-0.238999992609024,2.0,1.78999996185303,2.54500007629395,11.0,9.17969989776611
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,15.0,6.69360399246216,6.0,0.0,0.0,6.0,0.0,2.58719992637634,0.0,2.00999999046326,2.36199998855591,9.0,44.6702003479004
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,17.0,4.2435998916626,6.0,2.0,3.0,8.0,0.0,2.05999994277954,1.0,1.89999997615814,2.34200000762939,12.0,54.6547012329102
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,31.0,3.59405755996704,0.0,10.0,11.0,1.0,0.0,-1.89579999446869,7.0,2.45000004768372,3.85199999809265,10.0,38.6879005432129
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,17.0,0.317081600427628,6.0,0.0,3.0,10.0,3.0,0.563099980354309,1.0,1.89999997615814,1.31400001049042,10.0,39.8176002502441
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,8.0,0.0999824404716492,0.0,3.0,4.0,2.0,1.0,0.316199988126755,0.0,1.67999994754791,-0.231000006198883,3.0,15.0410003662109
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,22.0,0.821379661560059,6.0,2.0,5.0,10.0,1.0,0.906300008296967,3.0,2.11999988555908,1.65199995040894,12.0,47.6234016418457
-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%2Fs1,55.0,6.27151870727539,0.0,5.0,7.0,2.0,1.0,2.50430011749268,4.0,3.54999995231628,7.24399995803833,22.0,89.8442993164062
-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-1,25.0,,6.0,0.0,4.0,7.0,0.0,,1.0,2.23000001907349,3.46499991416931,10.0,
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,24.0,1.18265628814697,0.0,2.0,3.0,0.0,2.0,-1.08749997615814,2.0,1.78999996185303,-1.30900001525879,9.0,38.6932983398438
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,10.0,13.2059564590454,0.0,4.0,10.0,4.0,0.0,3.6340000629425,1.0,1.24000000953674,4.4520001411438,9.0,50.6963996887207
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,25.0,5.20843696594238,6.0,3.0,7.0,6.0,0.0,2.28220009803772,4.0,2.45000004768372,1.80599999427795,13.0,55.1688003540039
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,9.0,0.0943718403577805,0.0,2.0,4.0,0.0,1.0,0.307200014591217,1.0,1.46000003814697,0.266000002622604,3.0,17.6046009063721
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,12.0,1.96953153610229,6.0,0.0,0.0,6.0,0.0,1.40339994430542,0.0,2.11999988555908,2.08200001716614,6.0,30.9557991027832
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,4.83296251296997,6.0,0.0,0.0,7.0,1.0,2.19840002059937,0.0,1.67999994754791,2.99399995803833,10.0,55.1638984680176
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,24.0,4.6302433013916,12.0,0.0,2.0,14.0,0.0,2.15179991722107,2.0,2.77999997138977,2.26600003242493,15.0,64.8173980712891
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,26.0,0.266565680503845,0.0,6.0,10.0,3.0,0.0,-0.516300022602081,6.0,2.11999988555908,2.62400007247925,9.0,35.464900970459
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,27.0,7.0639009475708,0.0,3.0,9.0,0.0,0.0,2.65779995918274,2.0,2.23000001907349,3.41100001335144,8.0,46.7944984436035
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,26.0,0.0262764096260071,6.0,0.0,4.0,13.0,1.0,-0.162100002169609,4.0,2.00999999046326,0.460999995470047,15.0,56.0421981811523
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,20.0,1.03571331501007,0.0,6.0,8.0,3.0,1.0,-1.01769995689392,4.0,1.89999997615814,1.87999999523163,7.0,26.4020004272461
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,21.0,0.606996834278107,0.0,5.0,7.0,0.0,1.0,-0.779100000858307,2.0,2.00999999046326,1.51699995994568,6.0,28.2206993103027
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,21.0,2.40064024925232,0.0,6.0,7.0,0.0,1.0,-1.54939997196198,4.0,2.00999999046326,1.9889999628067,6.0,24.8218994140625
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,14.0,0.0737122520804405,0.0,2.0,6.0,3.0,0.0,0.271499991416931,2.0,1.67999994754791,0.663999974727631,5.0,21.706600189209
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,16.0,0.23078416287899,0.0,4.0,6.0,1.0,0.0,0.480399996042252,1.0,1.89999997615814,0.731000006198883,5.0,25.8570003509521
-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%29,33.0,1.33888041973114,6.0,0.0,5.0,6.0,2.0,-1.1570999622345,1.0,1.78999996185303,-0.279000014066696,17.0,35.7252006530762
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,20.0,0.00125315994955599,6.0,0.0,4.0,12.0,0.0,-0.0353999994695187,3.0,1.78999996185303,2.2409999370575,13.0,14.8741998672485
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,27.0,1.58911240100861,0.0,7.0,9.0,0.0,1.0,-1.26059997081757,5.0,2.23000001907349,2.85500001907349,8.0,35.0635986328125
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,37.0,6.10979509353638,0.0,12.0,13.0,1.0,0.0,-2.47180008888245,9.0,2.67000007629395,4.98999977111816,12.0,44.511100769043
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,28.0,3.48120975494385,6.0,4.0,5.0,7.0,1.0,1.86580002307892,2.0,2.55999994277954,3.28699994087219,12.0,55.3163986206055
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,19.0,6.12859535217285,6.0,2.0,2.0,8.0,0.0,2.47560000419617,2.0,2.33999991416931,2.72199988365173,10.0,48.9906005859375
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,14.0,1.54853141307831,6.0,0.0,2.0,9.0,1.0,1.24440002441406,0.0,1.78999996185303,2.42199993133545,11.0,62.1787986755371
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,17.0,1.03836095333099,6.0,0.0,3.0,7.0,1.0,1.01900005340576,1.0,1.67999994754791,1.32000005245209,12.0,39.847900390625
-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%2C1-2H3,29.0,3.9196081161499,6.0,4.0,4.0,13.0,1.0,1.97979998588562,4.0,1.78999996185303,4.05200004577637,17.0,91.2618026733398
-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,26.0,0.413191825151443,6.0,0.0,0.0,6.0,1.0,-0.642799973487854,2.0,2.23000001907349,3.64199995994568,13.0,22.4853992462158
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,12.0,2.18034744262695,0.0,2.0,4.0,0.0,2.0,-1.47660005092621,1.0,1.46000003814697,-1.34200000762939,3.0,17.8686008453369
-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%2C1-2H3,33.0,13.5306262969971,12.0,3.0,3.0,7.0,2.0,3.67840003967285,2.0,2.45000004768372,4.97800016403198,22.0,95.1718978881836
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,13.0,1.35536158084869,0.0,0.0,0.0,0.0,0.0,1.16419994831085,0.0,1.67999994754791,2.30599999427795,6.0,32.1264991760254
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,16.0,4.233717918396,6.0,0.0,1.0,8.0,0.0,2.0576000213623,0.0,2.11999988555908,1.63699996471405,10.0,44.9324989318848
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,6.0,3.03735184669495,0.0,2.0,5.0,2.0,0.0,1.74279999732971,0.0,1.35000002384186,2.64199995994568,4.0,25.2621994018555
-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%29,31.0,1.98584461212158,6.0,0.0,5.0,11.0,1.0,1.40919995307922,3.0,2.23000001907349,1.86500000953674,15.0,63.4287986755371
-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%2C1-2H3,29.0,13.7522306442261,6.0,2.0,9.0,11.0,0.0,3.70840001106262,6.0,1.46000003814697,4.17500019073486,18.0,79.4259033203125
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,22.0,0.0277555603533983,6.0,3.0,4.0,9.0,1.0,-0.166600003838539,2.0,2.23000001907349,0.372000008821487,11.0,49.0793991088867
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,15.0,0.0154256401583552,0.0,3.0,5.0,0.0,1.0,0.124200001358986,1.0,1.78999996185303,0.578999996185303,4.0,21.5445995330811
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,28.0,0.568817615509033,0.0,3.0,10.0,0.0,0.0,0.754199981689453,7.0,2.11999988555908,3.71399998664856,9.0,52.0564002990723
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,11.0,0.079185962677002,6.0,0.0,0.0,6.0,0.0,-0.281399995088577,0.0,1.89999997615814,-0.0410000011324883,6.0,27.3862991333008
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,19.0,2.40560102462769,0.0,5.0,6.0,0.0,1.0,-1.55099999904633,3.0,1.89999997615814,1.35300004482269,5.0,23.5678005218506
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,11.0,4.8651123046875,0.0,3.0,6.0,0.0,0.0,2.2056999206543,2.0,1.46000003814697,2.37899994850159,5.0,29.6690998077393
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,22.0,0.221276164054871,6.0,3.0,3.0,7.0,1.0,0.470400005578995,2.0,2.33999991416931,2.37100005149841,10.0,45.0168991088867
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,21.0,0.0189612898975611,6.0,0.0,2.0,13.0,1.0,0.137700006365776,3.0,1.57000005245209,1.36099994182587,15.0,27.659200668335
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,14.0,2.00732231140137,6.0,0.0,2.0,9.0,1.0,1.41680002212524,0.0,1.78999996185303,1.52999997138977,11.0,46.9721984863281
-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%29,22.0,2.88490223884583,6.0,3.0,5.0,9.0,1.0,1.6985000371933,2.0,2.00999999046326,2.10400009155273,13.0,58.6402015686035
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,24.0,3.37603878974915,0.0,7.0,8.0,0.0,1.0,-1.83739995956421,5.0,2.11999988555908,2.55800008773804,7.0,27.7334995269775
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,21.0,1.66952240467072,6.0,0.0,0.0,12.0,0.0,1.29209995269775,0.0,2.45000004768372,0.672999978065491,14.0,53.7331008911133
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,12.0,4.58302450180054,6.0,0.0,0.0,6.0,0.0,2.14079999923706,0.0,1.89999997615814,1.97000002861023,8.0,40.3881988525391
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,37.0,10.7518405914307,0.0,11.0,12.0,0.0,1.0,-3.27900004386902,9.0,2.55999994277954,4.76700019836426,11.0,41.0373992919922
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,14.0,1.6741771697998,6.0,0.0,2.0,8.0,0.0,1.29390001296997,1.0,1.89999997615814,1.12300002574921,10.0,40.8736000061035
-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-1,34.0,,0.0,5.0,5.0,8.0,1.0,,4.0,2.00999999046326,3.06900000572205,16.0,
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,23.0,3.09443283081055,12.0,0.0,0.0,13.0,0.0,1.75909996032715,2.0,2.67000007629395,2.16300010681152,14.0,62.1861000061035
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,33.0,2.20017886161804,6.0,6.0,7.0,8.0,1.0,-1.48329997062683,6.0,2.55999994277954,3.05200004577637,14.0,57.7097015380859
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,13.0,5.35968780517578,6.0,0.0,0.0,7.0,1.0,2.3150999546051,0.0,1.57000005245209,3.04299998283386,11.0,51.4261016845703
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,23.0,0.311363995075226,0.0,3.0,11.0,3.0,0.0,0.558000028133392,6.0,1.78999996185303,1.18900001049042,10.0,37.1136016845703
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,19.0,0.831196904182434,6.0,0.0,1.0,9.0,1.0,0.911700010299683,0.0,2.00999999046326,0.25,11.0,42.168701171875
-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%29,34.0,0.0541492886841297,0.0,4.0,5.0,8.0,2.0,-0.232700005173683,4.0,2.11999988555908,3.06900000572205,16.0,58.051399230957
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,30.0,2.99255394935608,0.0,4.0,11.0,3.0,0.0,-1.72990000247955,7.0,2.23000001907349,2.31599998474121,10.0,41.6621017456055
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,5.0,2.6153359413147,0.0,0.0,3.0,0.0,0.0,1.6172000169754,0.0,1.24000000953674,2.07399988174438,3.0,21.364200592041
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,29.0,0.524320781230927,6.0,2.0,5.0,10.0,1.0,0.72409999370575,4.0,2.33999991416931,2.15799999237061,14.0,59.8418006896973
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,16.0,2.85238313674927,6.0,0.0,1.0,8.0,0.0,1.68889999389648,0.0,2.23000001907349,1.48199999332428,9.0,40.2163009643555
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,22.0,1.65276730060577,0.0,3.0,8.0,0.0,0.0,1.28559994697571,3.0,1.89999997615814,2.87599992752075,7.0,45.9776000976562
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,16.0,1.26832640171051,6.0,0.0,3.0,9.0,2.0,1.12619996070862,1.0,2.00999999046326,1.38800001144409,9.0,38.212100982666
-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%29,32.0,0.860256254673004,6.0,2.0,5.0,10.0,2.0,-0.927500009536743,3.0,1.78999996185303,,16.0,37.1203994750977
-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%2C1-2H3,42.0,0.0384944416582584,6.0,4.0,7.0,12.0,0.0,-0.196199998259544,10.0,2.77999997138977,3.43499994277954,20.0,73.9672012329102
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,16.0,0.118542492389679,0.0,0.0,0.0,0.0,2.0,-0.344300001859665,0.0,1.67999994754791,-0.174999997019768,6.0,24.4801998138428
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,17.0,0.0711288899183273,6.0,2.0,2.0,6.0,0.0,-0.266699999570847,1.0,2.11999988555908,0.39300000667572,8.0,36.8862991333008
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,5.89906930923462,0.0,2.0,6.0,2.0,0.0,2.42880010604858,0.0,1.24000000953674,3.02600002288818,5.0,30.9454002380371
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,27.0,0.209306254982948,6.0,5.0,5.0,6.0,0.0,0.457500010728836,4.0,2.67000007629395,4.64499998092651,11.0,49.2346000671387
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,16.0,1.65559685230255,6.0,0.0,0.0,7.0,1.0,1.28670001029968,0.0,2.11999988555908,1.12699997425079,8.0,36.8432998657227
-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%2C14H2,28.0,0.0982822477817535,12.0,0.0,3.0,17.0,2.0,0.313499987125397,3.0,2.45000004768372,1.42200005054474,18.0,71.4662017822266
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,28.0,1.77902245521545,0.0,4.0,10.0,0.0,0.0,1.33379995822906,7.0,2.11999988555908,3.71399998664856,9.0,50.815601348877
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,19.0,0.391500502824783,0.0,3.0,9.0,5.0,1.0,0.625699996948242,4.0,1.78999996185303,0.00499999988824129,8.0,32.7098999023438
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,15.0,1.84334933757782,6.0,0.0,2.0,9.0,1.0,1.35769999027252,1.0,1.78999996185303,2.28399991989136,11.0,52.703498840332
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.0,0.434808373451233,6.0,0.0,0.0,7.0,1.0,0.65939998626709,0.0,1.89999997615814,1.07700002193451,8.0,42.0397987365723
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,8.0,5.75616073608398,0.0,2.0,6.0,0.0,0.0,2.39919996261597,1.0,1.24000000953674,2.57599997520447,5.0,30.7637996673584
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,23.0,2.62699270248413,6.0,0.0,2.0,7.0,0.0,1.62080001831055,1.0,2.33999991416931,1.95299994945526,10.0,48.8568992614746
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,20.0,0.946145296096802,0.0,0.0,10.0,6.0,1.0,0.972699999809265,3.0,1.46000003814697,1.63300001621246,9.0,40.3573989868164
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,17.0,3.67834043502808,6.0,0.0,3.0,8.0,0.0,1.91789996623993,2.0,1.89999997615814,1.52100002765656,12.0,41.2440986633301
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,13.0,1.46168100833893,6.0,0.0,0.0,7.0,1.0,1.20899999141693,0.0,1.89999997615814,1.31200003623962,8.0,37.2775001525879
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,28.0,0.599385619163513,0.0,10.0,10.0,2.0,0.0,0.774200022220612,7.0,2.55999994277954,5.2979998588562,9.0,40.8443984985352
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,25.0,0.961772501468658,0.0,3.0,5.0,5.0,0.0,-0.980700016021729,3.0,2.23000001907349,2.36100006103516,11.0,34.3196983337402
-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%2C1-3H3,37.0,7.46218490600586,12.0,3.0,4.0,15.0,0.0,2.73169994354248,4.0,3.10999989509583,3.33800005912781,20.0,85.1666030883789
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,20.0,0.35319247841835,0.0,4.0,8.0,3.0,0.0,-0.594299972057343,4.0,1.89999997615814,1.59099996089935,7.0,28.1501998901367
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,14.0,0.417186796665192,6.0,0.0,0.0,8.0,2.0,0.645900011062622,0.0,1.78999996185303,1.6599999666214,9.0,38.882999420166
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,17.0,0.220430254936218,6.0,0.0,2.0,6.0,1.0,0.469500005245209,1.0,2.11999988555908,0.526000022888184,8.0,38.6699981689453
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,24.0,0.403352022171021,0.0,5.0,8.0,0.0,1.0,0.63510000705719,2.0,2.11999988555908,1.69400000572205,7.0,34.4981002807617
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,15.0,2.21206140518188,0.0,3.0,5.0,0.0,2.0,-1.48730003833771,1.0,1.57000005245209,-0.882000029087067,4.0,22.4529991149902
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,25.0,0.584613144397736,0.0,2.0,2.0,8.0,0.0,0.764599978923798,2.0,1.78999996185303,-0.247999995946884,13.0,52.3466987609863
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,14.0,3.0723078250885,6.0,0.0,2.0,8.0,0.0,1.75279998779297,1.0,1.89999997615814,1.58399999141693,10.0,45.4620018005371
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,21.0,1.32549166679382,6.0,3.0,4.0,6.0,1.0,-1.15129995346069,3.0,2.11999988555908,-0.381000012159348,10.0,41.2200012207031
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,5.0,1.15111446380615,0.0,0.0,2.0,0.0,0.0,1.07290005683899,0.0,1.35000002384186,1.51900005340576,2.0,16.4382991790771
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,22.0,3.64733600616455,0.0,2.0,8.0,0.0,0.0,1.90980005264282,5.0,1.89999997615814,2.99799990653992,7.0,44.9924011230469
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,23.0,0.0792422518134117,0.0,2.0,8.0,0.0,1.0,0.28150001168251,4.0,1.89999997615814,0.200000002980232,7.0,34.8680000305176
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,14.0,0.667652428150177,6.0,0.0,3.0,9.0,0.0,0.817099988460541,1.0,1.67999994754791,2.72399997711182,10.0,104.348098754883
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,19.0,1.69598531723022,0.0,4.0,7.0,1.0,0.0,1.30229997634888,1.0,2.00999999046326,0.931999981403351,6.0,29.8971996307373
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,29.0,0.293655604124069,6.0,0.0,2.0,11.0,0.0,-0.541899979114532,4.0,2.23000001907349,1.3309999704361,15.0,60.4365997314453
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,40.0,7.61649608612061,0.0,13.0,14.0,1.0,0.0,-2.75979995727539,10.0,2.77999997138977,5.55900001525879,13.0,47.4226989746094
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,20.0,1.10124039649963,0.0,6.0,6.0,0.0,0.0,-1.04939997196198,3.0,2.11999988555908,3.75399994850159,5.0,23.4437999725342
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,15.0,9.88976669311523,6.0,0.0,2.0,6.0,0.0,3.14479994773865,1.0,1.78999996185303,2.80200004577637,11.0,54.5499992370605
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,27.0,0.283662766218185,0.0,2.0,14.0,9.0,1.0,0.532599985599518,5.0,1.46000003814697,0.953999996185303,13.0,53.7678985595703
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,23.0,0.845848083496094,12.0,0.0,2.0,14.0,0.0,0.919700026512146,2.0,2.45000004768372,0.896000027656555,16.0,68.782096862793
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,27.0,0.939542472362518,0.0,0.0,0.0,1.0,0.0,0.969299972057343,0.0,2.45000004768372,2.12700009346008,12.0,43.7625007629395
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,14.0,0.0427248887717724,6.0,0.0,0.0,7.0,1.0,0.206699997186661,0.0,2.00999999046326,0.535000026226044,7.0,34.5055999755859
\ No newline at end of file
+SMILES,nAtom,AMR,nAtomLAC,ALogp2,naAromAtom,nAromBond,nAtomLC,ALogP,nAtomP,nRotB,MLogP,nB,XLogP
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,32.0,60.601001739502,3.0,0.924097716808319,6.0,6.0,3.0,0.961300015449524,7.0,2.0,2.67000007629395,13.0,2.83299994468689
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,18.0,49.1528015136719,0.0,3.7939248085022,10.0,11.0,0.0,1.94780004024506,10.0,0.0,2.55999994277954,11.0,3.22399997711182
+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,29.0,94.7104034423828,2.0,16.7772159576416,12.0,12.0,6.0,4.09600019454956,6.0,3.0,2.33999991416931,21.0,3.36500000953674
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,26.0,36.6795997619629,8.0,0.602641701698303,0.0,0.0,9.0,-0.776300013065338,0.0,6.0,2.23000001907349,8.0,4.93900012969971
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,17.0,11.7442998886108,0.0,0.489020496606827,6.0,6.0,2.0,-0.699299991130829,12.0,2.0,1.67999994754791,12.0,1.37100005149841
+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%29,29.0,64.2021026611328,2.0,0.00708964001387358,6.0,6.0,2.0,0.0842000022530556,8.0,2.0,2.23000001907349,18.0,2.11100006103516
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,20.0,46.2430000305176,3.0,2.80026745796204,6.0,6.0,3.0,1.67340004444122,7.0,2.0,2.33999991416931,10.0,1.98300004005432
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,22.0,48.5723991394043,2.0,0.0416568107903004,6.0,6.0,3.0,0.204099997878075,10.0,3.0,2.11999988555908,12.0,1.01199996471405
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,19.0,20.5205001831055,0.0,3.80523037910461,0.0,0.0,0.0,-1.95070004463196,0.0,0.0,2.00999999046326,7.0,1.3289999961853
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,14.0,40.7458000183105,0.0,1.91573286056519,6.0,6.0,2.0,1.38409996032715,8.0,1.0,2.00999999046326,9.0,1.00699996948242
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,24.0,76.1539993286133,0.0,9.5753116607666,12.0,12.0,2.0,3.09439992904663,6.0,3.0,2.55999994277954,15.0,2.39199995994568
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,14.0,31.6683006286621,0.0,0.0272250007838011,6.0,6.0,0.0,0.165000006556511,6.0,0.0,2.00999999046326,7.0,0.140000000596046
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,17.0,,0.0,,0.0,6.0,0.0,,0.0,0.0,1.78999996185303,8.0,2.8989999294281
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,20.0,43.8916015625,2.0,0.133517161011696,6.0,6.0,4.0,0.365399986505508,7.0,3.0,2.11999988555908,10.0,0.558000028133392
+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%2C1-3H3,65.0,93.4414978027344,4.0,4.12374258041382,0.0,0.0,26.0,-2.03069996833801,5.0,21.0,2.55999994277954,25.0,2.78999996185303
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,22.0,49.3166007995605,0.0,0.000331240007653832,6.0,6.0,2.0,0.0182000007480383,10.0,3.0,2.11999988555908,12.0,0.910000026226044
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,41.8779983520508,2.0,11.4000768661499,0.0,0.0,8.0,3.37639999389648,0.0,1.0,1.01999998092651,7.0,3.88199996948242
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,18.0,26.5454998016357,4.0,1.5109326839447,0.0,0.0,10.0,1.22920000553131,0.0,2.0,1.46000003814697,9.0,2.16799998283386
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,40.0,72.6567001342773,0.0,16.0632629394531,6.0,6.0,3.0,4.00790023803711,7.0,2.0,3.0,16.0,4.46000003814697
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,14.0,34.1668014526367,0.0,0.076839841902256,6.0,6.0,0.0,0.277200013399124,8.0,0.0,1.89999997615814,8.0,1.08299994468689
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,16.0,19.7075996398926,0.0,1.97964894771576,6.0,6.0,3.0,1.40699994564056,9.0,1.0,1.78999996185303,11.0,2.63100004196167
+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%2C9H2,41.0,94.743797302246,0.0,0.00835395976901054,12.0,12.0,0.0,0.091399997472763,9.0,2.0,2.89000010490417,28.0,-0.104000002145767
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,6.0,16.37619972229,2.0,0.3331598341465,0.0,0.0,4.0,0.577199995517731,2.0,0.0,1.46000003814697,3.0,0.26800000667572
+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%29,17.0,40.9314994812012,0.0,0.0412496104836464,6.0,6.0,3.0,-0.203099995851517,12.0,2.0,1.67999994754791,12.0,-0.569000005722046
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,23.0,61.0769004821777,0.0,3.43175625801086,12.0,12.0,0.0,1.85249996185303,13.0,1.0,2.67000007629395,14.0,2.57100009918213
+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%2C1-5H3,9.0,22.2912998199463,0.0,0.854330480098724,0.0,0.0,5.0,0.924300014972687,0.0,2.0,1.35000002384186,4.0,0.833999991416931
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,23.0,49.0773010253906,3.0,1.93961334228516,6.0,6.0,3.0,1.39269995689392,8.0,2.0,2.45000004768372,11.0,2.42300009727478
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,22.0,32.9935989379883,5.0,8.10000017281709e-07,0.0,0.0,8.0,-0.000899999984540045,1.0,3.0,2.11999988555908,7.0,2.52600002288818
+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%29,44.0,73.2116012573242,8.0,1.90743720531464,6.0,6.0,9.0,-1.3811000585556,10.0,9.0,2.89000010490417,19.0,4.56300020217896
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,14.0,25.0331993103027,4.0,0.141150489449501,0.0,0.0,5.0,0.375699996948242,0.0,2.0,1.78999996185303,4.0,2.66300010681152
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,27.0,38.6211013793945,6.0,0.335704356431961,0.0,0.0,11.0,-0.57940000295639,5.0,7.0,2.23000001907349,10.0,3.02099990844727
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,34.0,50.8577003479004,3.0,0.00121103995479643,0.0,0.0,4.0,-0.0348000004887581,0.0,1.0,2.33999991416931,12.0,1.442999958992
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,23.0,62.4416999816895,0.0,2.4922935962677,12.0,12.0,0.0,1.5786999464035,13.0,2.0,2.45000004768372,16.0,1.97300004959106
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,16.0,22.5650005340576,5.0,0.465533286333084,0.0,0.0,6.0,-0.682299971580505,1.0,3.0,1.89999997615814,5.0,1.72500002384186
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,23.0,18.7175006866455,2.0,0.357484400272369,6.0,6.0,3.0,-0.597899973392487,11.0,3.0,1.78999996185303,13.0,2.49000000953674
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,28.0,48.0512008666992,6.0,0.0660490021109581,0.0,0.0,10.0,0.256999999284744,0.0,7.0,2.11999988555908,9.0,3.71399998664856
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,11.0,22.1215991973877,3.0,0.440497696399689,0.0,0.0,4.0,0.663699984550476,0.0,1.0,1.67999994754791,3.0,2.09400010108948
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,18.0,17.4696006774902,0.0,2.98598408699036,0.0,0.0,0.0,-1.72800004482269,0.0,0.0,2.11999988555908,6.0,3.41400003433228
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,9.0,16.6464996337891,3.0,0.0145926401019096,0.0,0.0,4.0,0.120800003409386,1.0,0.0,1.67999994754791,3.0,0.284000009298325
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,12.0,33.8956985473633,0.0,0.527802228927612,6.0,6.0,0.0,0.726499974727631,7.0,0.0,1.67999994754791,8.0,0.824000000953674
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,31.0,61.4402008056641,2.0,2.97493505477905,6.0,6.0,7.0,1.72479999065399,9.0,4.0,2.55999994277954,14.0,2.15199995040894
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,18.0,26.8162994384766,0.0,0.963931262493134,0.0,0.0,6.0,0.981800019741058,0.0,1.0,1.89999997615814,5.0,1.32000005245209
+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-,25.0,62.1725006103516,0.0,1.82276999950409,12.0,12.0,2.0,1.35010004043579,15.0,2.0,2.45000004768372,16.0,2.50799989700317
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,12.0,29.5827007293701,3.0,4.09536170959473,0.0,0.0,6.0,2.02369999885559,2.0,2.0,1.67999994754791,5.0,1.47800004482269
+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%2C1-4H3,38.0,77.2726974487305,4.0,3.85768890380859,0.0,0.0,19.0,1.96410000324249,4.0,11.0,1.57000005245209,18.0,2.00699996948242
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,26.0,40.4035987854004,0.0,0.722500026226044,0.0,0.0,0.0,-0.850000023841858,0.0,0.0,2.55999994277954,12.0,4.76599979400635
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,22.0,33.1419982910156,8.0,1.02616894245148,0.0,0.0,10.0,-1.01300001144409,2.0,5.0,2.11999988555908,9.0,1.36600005626678
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,17.0,49.9384994506836,2.0,2.86049580574036,6.0,6.0,3.0,1.69130003452301,8.0,1.0,2.00999999046326,11.0,1.76499998569489
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,19.0,27.0415000915527,6.0,0.553238451480865,0.0,0.0,7.0,-0.743799984455109,1.0,3.0,2.00999999046326,6.0,1.57599997520447
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,24.0,63.867000579834,0.0,2.2284517288208,12.0,12.0,0.0,1.49279999732971,13.0,2.0,2.67000007629395,14.0,1.89400005340576
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,22.0,45.407299041748,0.0,4.75022029876709,6.0,6.0,0.0,2.17950010299683,7.0,0.0,2.33999991416931,10.0,1.70000004768372
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,33.0,72.6323013305664,2.0,9.18393039703369,0.0,0.0,14.0,3.03049993515015,4.0,9.0,1.67999994754791,13.0,4.16699981689453
+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%2Fs1,29.0,51.6875991821289,0.0,0.0472627617418766,6.0,6.0,0.0,-0.217399999499321,6.0,1.0,2.67000007629395,14.0,2.51300001144409
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,19.0,40.3272018432617,3.0,5.48824310302734,0.0,0.0,10.0,2.34270000457764,2.0,3.0,2.33999991416931,9.0,0.866999983787537
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,17.0,25.2794990539551,2.0,0.25482302904129,0.0,0.0,6.0,-0.504800021648407,0.0,3.0,1.67999994754791,5.0,-0.462000012397766
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,16.0,32.1021995544434,6.0,3.29277324676514,0.0,0.0,6.0,1.81459999084473,4.0,1.0,2.11999988555908,5.0,3.00399994850159
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,28.0,54.5880012512207,3.0,10.5521020889282,0.0,0.0,10.0,3.24839997291565,0.0,3.0,2.11999988555908,9.0,3.66599988937378
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,25.0,76.6922988891602,0.0,4.44577217102051,12.0,12.0,2.0,2.1085000038147,15.0,3.0,2.45000004768372,18.0,2.5090000629425
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,26.0,49.8727989196777,4.0,0.203581437468529,6.0,6.0,4.0,-0.451200008392334,7.0,3.0,2.45000004768372,11.0,2.52900004386902
+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%2C1-2H3,36.0,70.6763000488281,3.0,3.63855624198914,6.0,6.0,12.0,1.90750002861023,6.0,8.0,2.55999994277954,18.0,2.86299991607666
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,44.0,60.3731994628906,6.0,2.94053912162781,0.0,0.0,18.0,-1.71480000019073,3.0,13.0,2.55999994277954,17.0,3.34800004959106
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,23.0,39.8740997314453,7.0,2.53669333457947,0.0,0.0,9.0,1.59270000457764,2.0,3.0,2.23000001907349,8.0,1.7960000038147
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,23.0,33.7680015563965,7.0,0.23843689262867,0.0,0.0,8.0,-0.488299995660782,0.0,5.0,2.11999988555908,7.0,4.36999988555908
+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%2C1H3,40.0,62.486499786377,9.0,1.5815577507019,6.0,6.0,9.0,-1.25759994983673,7.0,8.0,3.0,16.0,5.78499984741211
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,45.7897987365723,2.0,0.103555239737034,6.0,6.0,4.0,0.321799993515015,10.0,1.0,2.00999999046326,11.0,0.61599999666214
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,16.0,25.1109008789062,4.0,0.172474086284637,0.0,0.0,6.0,0.415300011634827,1.0,2.0,1.89999997615814,5.0,1.66400003433228
+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-,40.0,82.0260009765625,5.0,0.403479039669037,6.0,6.0,6.0,-0.635200023651123,15.0,4.0,2.89000010490417,23.0,2.51799988746643
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,23.0,50.9221000671387,0.0,0.296916007995605,6.0,6.0,2.0,-0.544900000095367,11.0,3.0,2.00999999046326,13.0,1.25800001621246
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,14.0,5.45039987564087,0.0,0.256947606801987,6.0,6.0,2.0,-0.506900012493134,10.0,1.0,1.46000003814697,10.0,1.35899996757507
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,28.0,69.9002990722656,0.0,0.680955052375793,12.0,12.0,2.0,0.825200021266937,8.0,3.0,2.67000007629395,16.0,1.65600001811981
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,40.0,47.8146018981934,6.0,6.75272178649902,0.0,0.0,13.0,-2.59859991073608,0.0,10.0,2.67000007629395,12.0,4.80000019073486
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,26.0,50.0533981323242,3.0,2.21414399147034,0.0,0.0,12.0,1.48800003528595,6.0,4.0,1.67999994754791,11.0,2.26799988746643
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,25.0,32.8647003173828,8.0,1.74187207221985,0.0,0.0,9.0,-1.31980001926422,1.0,5.0,2.23000001907349,8.0,2.71399998664856
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,13.0,16.86669921875,0.0,0.499707609415054,0.0,0.0,0.0,-0.706900000572205,0.0,0.0,1.78999996185303,5.0,0.526000022888184
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,34.0,57.8796005249023,4.0,0.0317552387714386,0.0,0.0,12.0,0.178200006484985,0.0,9.0,2.33999991416931,11.0,4.42999982833862
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,16.0,27.3187999725342,6.0,0.190969005227089,0.0,0.0,8.0,-0.437000006437302,2.0,3.0,1.89999997615814,7.0,0.228000000119209
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,13.0,42.9810981750488,0.0,4.56164169311523,0.0,0.0,0.0,2.13579988479614,0.0,0.0,1.24000000953674,8.0,1.71099996566772
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,25.0,65.397102355957,0.0,0.400562405586243,12.0,12.0,0.0,0.63289999961853,15.0,2.0,2.45000004768372,16.0,1.5789999961853
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,15.0,37.6351013183594,0.0,0.204575285315514,6.0,6.0,2.0,0.452300012111664,9.0,1.0,2.00999999046326,9.0,0.989000022411346
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,15.0,45.1693000793457,0.0,0.819024980068207,6.0,6.0,2.0,0.90499997138977,9.0,1.0,1.89999997615814,10.0,1.53100001811981
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,26.0,41.535701751709,7.0,2.38177490234375,0.0,0.0,10.0,1.54330003261566,2.0,3.0,2.33999991416931,9.0,2.40899991989136
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,16.0,36.8432998657227,0.0,1.65559685230255,6.0,6.0,0.0,1.28670001029968,7.0,0.0,2.11999988555908,8.0,1.33800005912781
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,17.0,40.3115997314453,0.0,2.13685917854309,6.0,6.0,1.0,1.4617999792099,8.0,1.0,2.23000001907349,9.0,1.45500004291534
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,18.0,46.440299987793,0.0,2.52079129219055,6.0,6.0,4.0,1.58770000934601,9.0,2.0,2.00999999046326,11.0,1.24699997901917
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,26.0,40.9855003356934,3.0,0.0933302491903305,0.0,0.0,7.0,0.305500000715256,5.0,4.0,2.11999988555908,12.0,1.06700003147125
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,18.0,11.8850002288818,0.0,0.349517434835434,6.0,6.0,3.0,0.591199994087219,10.0,2.0,1.46000003814697,14.0,2.83400011062622
+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-1,16.0,,0.0,,6.0,6.0,3.0,,10.0,1.0,1.78999996185303,10.0,1.71000003814697
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,12.0,32.5850982666016,3.0,1.6643580198288,0.0,0.0,6.0,1.29009997844696,0.0,2.0,1.46000003814697,5.0,1.5809999704361
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,8.0,36.3208999633789,2.0,8.33938884735107,0.0,0.0,7.0,2.88779997825623,0.0,1.0,1.12999999523163,6.0,3.22900009155273
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,19.0,41.6916999816895,2.0,0.905542552471161,6.0,6.0,2.0,0.951600015163422,7.0,1.0,2.23000001907349,9.0,1.80200004577637
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,19.0,50.75830078125,0.0,1.91739404201508,10.0,11.0,0.0,1.38469994068146,11.0,0.0,2.45000004768372,12.0,1.87699997425079
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,10.0,20.8950004577637,4.0,0.603729009628296,0.0,0.0,5.0,0.77700001001358,2.0,1.0,1.78999996185303,4.0,0.675999999046326
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,16.0,41.1487998962402,0.0,4.60102510452271,6.0,6.0,3.0,2.14499998092651,8.0,1.0,1.89999997615814,12.0,1.54799997806549
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,19.0,11.273699760437,0.0,0.301181435585022,6.0,6.0,2.0,0.548799991607666,12.0,2.0,1.57000005245209,13.0,2.68199992179871
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,16.0,45.7462997436523,0.0,2.49292516708374,6.0,6.0,3.0,1.57889997959137,9.0,1.0,1.89999997615814,10.0,1.50800001621246
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,20.0,39.2047996520996,0.0,0.116758890450001,6.0,6.0,4.0,0.341699987649918,12.0,3.0,1.67999994754791,14.0,0.975000023841858
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,38.0,57.7610015869141,3.0,3.8282835483551,0.0,0.0,4.0,-1.95659995079041,0.0,6.0,2.11999988555908,14.0,-1.12999999523163
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,32.0,47.4860000610352,6.0,0.000282240012893453,0.0,0.0,14.0,0.0167999994009733,3.0,9.0,2.11999988555908,13.0,1.49399995803833
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,13.0,41.9936981201172,0.0,2.48913717269897,6.0,6.0,0.0,1.57770001888275,7.0,0.0,1.78999996185303,9.0,1.88900005817413
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,20.0,29.7889003753662,0.0,0.0862596929073334,0.0,0.0,0.0,-0.293700009584427,0.0,0.0,2.11999988555908,9.0,1.22500002384186
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,29.0,45.2775993347168,3.0,0.102080248296261,0.0,0.0,10.0,-0.319499999284744,0.0,4.0,2.11999988555908,9.0,1.12000000476837
+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,31.0,85.9643020629883,0.0,7.24740219116211,18.0,18.0,0.0,2.69210004806519,18.0,2.0,3.22000002861023,20.0,2.77099990844727
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,33.0,64.6414031982422,2.0,4.54286575317383,0.0,0.0,14.0,2.1314001083374,4.0,9.0,1.67999994754791,13.0,2.21600008010864
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,19.0,27.7865009307861,4.0,0.0310112107545137,0.0,0.0,6.0,-0.176100000739098,0.0,1.0,1.89999997615814,5.0,0.972000002861023
+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%2C1-2H3,42.0,73.9672012329102,4.0,0.0384944416582584,6.0,6.0,7.0,-0.196199998259544,12.0,10.0,2.77999997138977,20.0,3.64599990844727
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,21.0,44.0035018920898,3.0,3.17089247703552,6.0,6.0,3.0,1.78069996833801,6.0,1.0,2.45000004768372,9.0,3.44199991226196
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,13.0,56.1422996520996,0.0,7.20278263092041,6.0,6.0,0.0,2.68379998207092,7.0,0.0,1.46000003814697,12.0,3.61999988555908
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,21.0,32.2430000305176,3.0,0.486227303743362,0.0,0.0,7.0,0.697300016880035,0.0,3.0,1.67999994754791,6.0,1.69799995422363
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,26.0,26.8626003265381,0.0,0.000585640023928136,6.0,6.0,4.0,-0.0241999998688698,15.0,5.0,1.78999996185303,17.0,1.79900002479553
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,12.0,36.4945983886719,0.0,0.698060274124146,6.0,6.0,0.0,0.835500001907349,7.0,0.0,1.67999994754791,8.0,1.0
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,13.0,19.6534004211426,4.0,0.155472487211227,0.0,0.0,5.0,-0.394300013780594,1.0,2.0,1.78999996185303,4.0,1.15600001811981
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,17.0,57.5004005432129,0.0,5.18973970413208,6.0,6.0,0.0,2.27810001373291,7.0,0.0,1.78999996185303,12.0,1.77900004386902
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,14.0,53.3703994750977,0.0,2.82744216918945,6.0,6.0,0.0,1.68149995803833,7.0,0.0,1.57000005245209,11.0,2.63199996948242
+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-1,29.0,,0.0,,10.0,11.0,3.0,,17.0,2.0,1.46000003814697,18.0,
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,28.0,44.1259002685547,0.0,2.4922935962677,0.0,0.0,0.0,-1.5786999464035,0.0,0.0,2.45000004768372,13.0,2.31200003623962
+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%2Fs1,52.0,90.3136978149414,3.0,1.89695525169373,0.0,0.0,3.0,1.37730002403259,4.0,2.0,3.44000005722046,24.0,6.11299991607666
+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,28.0,72.1032028198242,3.0,5.93068599700928,12.0,12.0,4.0,2.43530011177063,6.0,2.0,3.0,17.0,2.07500004768372
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,12.0,33.2155990600586,0.0,1.54306089878082,6.0,6.0,0.0,1.2422000169754,7.0,0.0,1.67999994754791,8.0,0.824000000953674
+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%2C1-5H3,40.0,81.5680999755859,2.0,4.06869220733643,6.0,6.0,9.0,2.0171000957489,11.0,7.0,2.00999999046326,19.0,3.07500004768372
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,18.0,39.5197982788086,0.0,5.27253437042236,6.0,6.0,0.0,2.29620003700256,6.0,0.0,2.33999991416931,8.0,2.8659999370575
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,13.0,32.4600982666016,0.0,0.448096364736557,6.0,6.0,2.0,-0.669399976730347,8.0,1.0,1.89999997615814,8.0,-0.426999986171722
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,28.0,33.975399017334,8.0,4.56976127624512,0.0,0.0,9.0,-2.13770008087158,0.0,5.0,2.23000001907349,8.0,2.95099997520447
+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%2Fs1,52.0,90.2817993164062,3.0,4.61562252044678,0.0,0.0,3.0,2.14840006828308,4.0,1.0,3.44000005722046,24.0,5.77600002288818
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,30.0,37.6071014404297,6.0,3.18051552772522,0.0,0.0,6.0,-1.78340005874634,3.0,5.0,2.33999991416931,12.0,3.31299996376038
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,28.0,57.7896003723145,2.0,10.731520652771,6.0,6.0,3.0,3.27589988708496,8.0,2.0,2.77999997138977,12.0,4.70900011062622
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,28.0,58.2363014221191,2.0,1.65688383579254,6.0,6.0,5.0,1.28719997406006,9.0,4.0,2.45000004768372,13.0,1.80999994277954
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,14.0,52.6082000732422,0.0,2.5115909576416,6.0,6.0,2.0,1.58480000495911,9.0,0.0,1.78999996185303,11.0,1.88199996948242
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,17.0,39.2047996520996,0.0,0.116758890450001,6.0,6.0,2.0,0.341699987649918,8.0,1.0,2.00999999046326,9.0,0.975000023841858
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,29.0,62.6654014587402,0.0,0.00559504004195333,6.0,6.0,2.0,0.0747999995946884,10.0,2.0,2.00999999046326,16.0,0.861000001430511
+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,35.0,97.8239974975586,0.0,3.65039229393005,18.0,18.0,2.0,1.91059994697571,20.0,3.0,3.22000002861023,22.0,1.97699999809265
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,19.0,32.6875991821289,0.0,0.00822648964822292,0.0,0.0,0.0,-0.0907000005245209,4.0,0.0,1.57000005245209,9.0,1.33200001716614
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,28.0,57.1595001220703,2.0,0.00913935992866755,6.0,6.0,7.0,0.095600001513958,7.0,5.0,2.23000001907349,13.0,0.14300000667572
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,21.0,30.2702007293701,2.0,0.110955610871315,0.0,0.0,2.0,-0.333099991083145,2.0,0.0,2.23000001907349,9.0,1.35000002384186
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,29.0,59.494701385498,0.0,0.737193942070007,6.0,6.0,0.0,0.85860002040863,6.0,2.0,2.45000004768372,14.0,0.559000015258789
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,17.0,45.1990013122559,0.0,1.05472898483276,6.0,6.0,2.0,1.02699995040894,13.0,2.0,1.35000002384186,13.0,0.903999984264374
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,17.0,43.5037994384766,0.0,1.04407525062561,6.0,6.0,0.0,1.02180004119873,7.0,0.0,2.00999999046326,9.0,1.29299998283386
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,8.0,16.3659992218018,3.0,0.166790559887886,0.0,0.0,4.0,0.408399999141693,4.0,1.0,1.67999994754791,3.0,0.293000012636185
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,15.0,5.45039987564087,0.0,0.256947606801987,6.0,6.0,2.0,-0.506900012493134,10.0,1.0,1.67999994754791,10.0,1.72000002861023
+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,29.0,73.7113037109375,0.0,2.35714602470398,12.0,12.0,0.0,1.5353000164032,9.0,1.0,2.89000010490417,19.0,1.87699997425079
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,29.0,44.032600402832,0.0,1.71845877170563,0.0,0.0,0.0,1.31089997291565,0.0,0.0,2.45000004768372,12.0,2.59500002861023
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.0,39.2218017578125,0.0,0.33108514547348,6.0,6.0,0.0,0.575399994850159,7.0,0.0,1.89999997615814,8.0,0.901000022888184
+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%29,53.0,49.9654006958008,3.0,4.12496089935303,12.0,12.0,5.0,-2.03099989891052,6.0,4.0,2.67000007629395,24.0,5.40000009536743
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,20.0,28.360200881958,7.0,0.311922252178192,0.0,0.0,8.0,-0.558499991893768,2.0,3.0,2.11999988555908,7.0,1.79100000858307
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,14.0,31.8628005981445,0.0,0.117580406367779,6.0,6.0,0.0,-0.342900007963181,6.0,0.0,2.00999999046326,7.0,0.140000000596046
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,17.0,30.7087001800537,6.0,1.34536802768707,0.0,0.0,7.0,1.15989995002747,2.0,3.0,2.00999999046326,6.0,1.20299994945526
+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%2Fs1,31.0,44.9238014221191,3.0,0.430729687213898,0.0,0.0,3.0,0.656300008296967,0.0,1.0,2.45000004768372,11.0,3.21099996566772
+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%29,27.0,70.1010971069336,0.0,2.30948805809021,12.0,12.0,3.0,1.519700050354,16.0,2.0,2.55999994277954,17.0,1.89600002765656
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,23.0,61.2478981018066,0.0,0.218088999390602,12.0,12.0,2.0,0.467000007629395,14.0,2.0,2.55999994277954,15.0,0.776000022888184
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,17.0,8.38790035247803,0.0,0.354501157999039,6.0,6.0,2.0,0.595399975776672,9.0,1.0,1.89999997615814,10.0,3.21700000762939
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,17.0,28.6380996704102,2.0,0.349990546703339,0.0,0.0,7.0,0.591600000858307,3.0,3.0,1.57000005245209,6.0,0.570999979972839
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,15.0,44.2002983093262,0.0,0.171810254454613,6.0,6.0,2.0,0.414499998092651,9.0,0.0,1.89999997615814,10.0,0.541999995708466
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,20.0,31.2166004180908,2.0,0.907065749168396,0.0,0.0,8.0,0.952400028705597,3.0,2.0,1.89999997615814,7.0,1.54100000858307
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,21.0,59.7458992004395,0.0,1.87115037441254,13.0,15.0,0.0,1.36790001392365,13.0,0.0,2.67000007629395,15.0,1.91700005531311
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,34.0,60.6614990234375,4.0,2.48629832267761,0.0,0.0,5.0,1.57679998874664,6.0,2.0,2.77999997138977,14.0,3.65000009536743
+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,38.0,101.859199523926,0.0,7.67899513244629,18.0,18.0,5.0,2.77110004425049,23.0,6.0,2.89000010490417,25.0,3.05100011825562
+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%29,28.0,55.0839004516602,3.0,3.73880887031555,6.0,6.0,4.0,1.93359994888306,9.0,2.0,2.45000004768372,13.0,2.02600002288818
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,33.0,36.4682998657227,10.0,7.29756212234497,0.0,0.0,11.0,-2.7014000415802,0.0,8.0,2.45000004768372,10.0,4.2649998664856
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,23.0,48.5247993469238,0.0,0.726926743984222,6.0,6.0,2.0,0.85259997844696,8.0,2.0,2.23000001907349,11.0,1.47699999809265
+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%2C1-2H3,37.0,65.877197265625,6.0,1.37639820575714,6.0,6.0,7.0,-1.17320001125336,10.0,8.0,2.67000007629395,17.0,3.39800000190735
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,9.0,28.215799331665,2.0,1.53636026382446,0.0,0.0,6.0,1.23950004577637,0.0,1.0,1.24000000953674,5.0,1.33700001239777
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,6.0,,0.0,,0.0,0.0,3.0,,3.0,0.0,1.01999998092651,2.0,-1.67900002002716
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,20.0,13.8382997512817,0.0,0.0078322496265173,6.0,6.0,2.0,0.0885000005364418,13.0,2.0,1.46000003814697,14.0,2.57699990272522
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,19.0,26.7140998840332,0.0,1.03286564350128,0.0,0.0,2.0,-1.01629996299744,3.0,0.0,1.89999997615814,8.0,1.16299998760223
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,28.0,32.3026008605957,8.0,5.83222484588623,0.0,0.0,9.0,-2.41499996185303,0.0,6.0,2.23000001907349,8.0,3.05999994277954
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,15.0,35.2378005981445,0.0,3.42176008224487,6.0,6.0,0.0,1.84979999065399,6.0,0.0,2.23000001907349,7.0,2.47399997711182
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,45.7897987365723,2.0,0.103555239737034,6.0,6.0,4.0,0.321799993515015,10.0,1.0,2.00999999046326,11.0,0.61599999666214
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,8.0,25.7096996307373,2.0,3.8239803314209,0.0,0.0,5.0,1.95550000667572,0.0,1.0,1.35000002384186,4.0,2.15799999237061
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,23.0,47.7383995056152,2.0,1.32641291618347,6.0,6.0,4.0,1.15170001983643,6.0,3.0,2.33999991416931,10.0,1.33899998664856
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,33.0,40.3105010986328,5.0,3.08458971977234,0.0,0.0,11.0,-1.75629997253418,0.0,8.0,2.45000004768372,10.0,3.85800004005432
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,11.0,21.3423004150391,4.0,0.614185690879822,0.0,0.0,5.0,0.783699989318848,2.0,0.0,1.78999996185303,4.0,0.368000000715256
+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%29,26.0,63.7247009277344,0.0,3.01439046859741,10.0,11.0,5.0,1.73619997501373,14.0,2.0,2.45000004768372,16.0,2.29200005531311
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,34.0,41.5994987487793,11.0,4.76898241043091,0.0,0.0,12.0,-2.18379998207092,1.0,8.0,2.55999994277954,11.0,4.4210000038147
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,12.0,35.6720008850098,0.0,3.14033842086792,6.0,6.0,0.0,1.77209997177124,6.0,0.0,2.00999999046326,7.0,1.60399997234344
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,11.0,19.6254005432129,4.0,0.0933302491903305,0.0,0.0,5.0,0.305500000715256,2.0,0.0,1.78999996185303,4.0,0.294999986886978
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,13.0,37.2775001525879,0.0,1.46168100833893,6.0,6.0,0.0,1.20899999141693,7.0,0.0,1.89999997615814,8.0,1.31200003623962
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,25.0,61.5298004150391,2.0,0.401702433824539,6.0,6.0,4.0,0.633800029754639,10.0,4.0,2.11999988555908,14.0,1.66600000858307
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,17.0,40.8736000061035,0.0,1.6741771697998,6.0,6.0,2.0,1.29390001296997,13.0,2.0,1.35000002384186,13.0,1.12300002574921
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,14.0,48.6542015075684,0.0,1.72344386577606,6.0,6.0,0.0,1.3128000497818,7.0,0.0,1.67999994754791,10.0,2.0550000667572
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,19.0,34.2309989929199,2.0,7.53941774368286,0.0,0.0,3.0,-2.74580001831055,6.0,1.0,2.00999999046326,9.0,0.787999987602234
+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%2C1-3H3,35.0,83.4536972045898,2.0,2.54945087432861,6.0,6.0,9.0,1.59669995307922,13.0,7.0,1.89999997615814,18.0,1.81099998950958
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,21.0,33.0928993225098,0.0,0.78872162103653,0.0,0.0,0.0,-0.888100028038025,5.0,0.0,1.57000005245209,9.0,1.12999999523163
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,17.0,32.8685989379883,0.0,0.0144480401650071,0.0,0.0,0.0,0.120200000703335,3.0,0.0,1.67999994754791,8.0,1.33299994468689
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,30.0,33.5567016601562,9.0,5.82449960708618,0.0,0.0,10.0,-2.41339993476868,0.0,7.0,2.33999991416931,9.0,3.69600009918213
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,24.0,39.128101348877,4.0,0.0730620920658112,0.0,0.0,9.0,0.270300000905991,1.0,3.0,2.00999999046326,8.0,0.160999998450279
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,32.0,40.8348999023438,2.0,0.595675230026245,0.0,0.0,5.0,-0.771799981594086,0.0,3.0,2.45000004768372,11.0,2.73699998855591
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,17.0,39.8465003967285,0.0,0.764050781726837,6.0,6.0,0.0,0.874100029468536,7.0,0.0,2.23000001907349,10.0,1.067999958992
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,17.0,25.2385997772217,3.0,0.0938196927309036,0.0,0.0,7.0,-0.306300014257431,3.0,3.0,1.78999996185303,6.0,1.02199995517731
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,22.0,42.6319999694824,3.0,0.534361004829407,0.0,0.0,8.0,0.731000006198883,0.0,5.0,1.89999997615814,7.0,2.99799990653992
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,46.7098999023438,0.0,3.78847289085388,6.0,6.0,0.0,1.94640004634857,7.0,0.0,1.67999994754791,10.0,2.46600008010864
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,31.0,43.4654998779297,3.0,0.438376396894455,0.0,0.0,10.0,-0.66210001707077,0.0,6.0,2.33999991416931,9.0,2.40599989891052
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,28.0,48.9063987731934,0.0,0.758466839790344,0.0,0.0,0.0,-0.870899975299835,6.0,0.0,1.67999994754791,15.0,-1.36300003528595
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,18.0,,0.0,,0.0,0.0,5.0,,0.0,0.0,1.67999994754791,4.0,0.38400000333786
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,23.0,48.7392997741699,0.0,2.06554388999939,6.0,6.0,4.0,1.4371999502182,6.0,2.0,2.33999991416931,10.0,1.15499997138977
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,21.0,31.9680995941162,0.0,0.00988036021590233,0.0,0.0,0.0,-0.0993999987840652,0.0,0.0,1.89999997615814,8.0,0.940999984741211
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,26.0,62.0632019042969,2.0,0.687572658061981,12.0,12.0,2.0,-0.829200029373169,6.0,3.0,2.55999994277954,15.0,0.151999995112419
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,19.0,35.5802993774414,3.0,3.17516756057739,0.0,0.0,9.0,1.78190004825592,5.0,4.0,2.00999999046326,8.0,1.3289999961853
+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%2Fs1,44.0,63.4715995788574,3.0,0.812521934509277,6.0,6.0,3.0,0.901400029659271,17.0,2.0,3.44000005722046,24.0,7.94600009918213
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,19.0,30.7434997558594,0.0,0.0668222531676292,0.0,0.0,0.0,-0.258500009775162,0.0,0.0,1.78999996185303,7.0,-0.532999992370605
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,10.0,17.423999786377,3.0,0.0669774413108826,0.0,0.0,4.0,0.258799999952316,2.0,1.0,1.67999994754791,3.0,0.11599999666214
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,12.0,32.6370010375977,0.0,0.101187609136105,6.0,6.0,2.0,-0.31810000538826,8.0,0.0,1.89999997615814,8.0,-0.400000005960464
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,14.0,36.029598236084,0.0,1.03103721141815,6.0,6.0,2.0,1.01540005207062,8.0,1.0,2.11999988555908,8.0,1.06299996376038
+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%29,31.0,56.019401550293,4.0,0.0901800915598869,0.0,0.0,4.0,-0.300300002098083,3.0,2.0,1.89999997615814,14.0,1.00399994850159
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,19.0,29.5874004364014,5.0,0.125174432992935,0.0,0.0,7.0,0.353799998760223,1.0,2.0,2.00999999046326,6.0,1.51499998569489
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,19.0,39.9272994995117,0.0,0.269568651914597,6.0,6.0,3.0,-0.519200026988983,7.0,1.0,2.00999999046326,9.0,0.493000000715256
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,26.0,73.0833969116211,0.0,1.75244641304016,12.0,12.0,1.0,1.32379996776581,15.0,2.0,2.55999994277954,17.0,1.72500002384186
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,17.0,40.5060997009277,2.0,0.90992522239685,6.0,6.0,3.0,0.95389997959137,8.0,1.0,2.23000001907349,9.0,1.24399995803833
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,27.0,40.6617012023926,4.0,0.189747363328934,0.0,0.0,9.0,-0.435600012540817,0.0,6.0,2.23000001907349,8.0,3.88100004196167
+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%2Fs1,29.0,44.2816009521484,0.0,0.889626264572144,0.0,0.0,0.0,0.94319999217987,0.0,0.0,2.45000004768372,12.0,2.73399996757507
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,19.0,28.9101009368896,5.0,0.0147136896848679,0.0,0.0,7.0,0.121299996972084,1.0,3.0,2.00999999046326,6.0,2.01799988746643
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,27.0,34.4873008728027,4.0,1.39310812950134,0.0,0.0,9.0,-1.18029999732971,0.0,6.0,2.23000001907349,8.0,2.72000002861023
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,20.0,44.855598449707,0.0,0.393881767988205,6.0,6.0,2.0,0.627600014209747,10.0,2.0,2.00999999046326,11.0,1.2059999704361
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,30.0,59.443000793457,2.0,1.77369129657745,6.0,6.0,6.0,1.33179998397827,7.0,4.0,2.45000004768372,13.0,1.66700005531311
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,8.0,26.2173004150391,2.0,4.11805868148804,0.0,0.0,5.0,2.02929997444153,0.0,0.0,1.35000002384186,4.0,2.46900010108948
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,24.0,63.7915992736816,0.0,1.43041598796844,12.0,12.0,0.0,1.19599997997284,14.0,2.0,2.55999994277954,15.0,1.87100005149841
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,17.0,23.17919921875,0.0,1.11978721618652,0.0,0.0,0.0,-1.05820000171661,2.0,0.0,2.00999999046326,7.0,0.9200000166893
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,20.0,30.8563995361328,6.0,0.0401200912892818,0.0,0.0,7.0,-0.200299993157387,0.0,4.0,2.00999999046326,6.0,3.80100011825562
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,22.0,34.0391998291016,6.0,0.37136834859848,0.0,0.0,8.0,0.609399974346161,1.0,3.0,2.11999988555908,7.0,2.08400011062622
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,30.0,45.8223991394043,5.0,0.0497736111283302,0.0,0.0,11.0,0.223100006580353,1.0,6.0,2.23000001907349,10.0,1.07200002670288
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,38.0,61.5191993713379,8.0,2.57025027275085,6.0,6.0,8.0,-1.60319995880127,7.0,7.0,2.89000010490417,15.0,4.80499982833862
+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.%2Fs1,101.0,148.869995117188,0.0,4.95507621765137,12.0,12.0,5.0,-2.2260000705719,9.0,0.0,4.65000009536743,66.0,1.69799995422363
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,26.0,55.9600982666016,0.0,0.23078416287899,6.0,6.0,2.0,-0.480399996042252,11.0,4.0,2.11999988555908,14.0,1.14999997615814
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,29.0,41.1623001098633,10.0,1.40327715873718,0.0,0.0,11.0,-1.1845999956131,2.0,5.0,2.45000004768372,10.0,3.67700004577637
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,30.0,61.0800018310547,2.0,2.35745310783386,6.0,6.0,5.0,1.53540003299713,12.0,6.0,2.33999991416931,16.0,1.79200005531311
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,15.0,35.3656005859375,0.0,3.09619212150574,6.0,6.0,0.0,1.75960004329681,6.0,0.0,2.11999988555908,8.0,1.32400000095367
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,14.0,43.9379997253418,0.0,0.891324818134308,6.0,6.0,0.0,0.944100022315979,7.0,0.0,1.78999996185303,9.0,1.47800004482269
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,19.0,19.2717990875244,2.0,0.196958437561989,6.0,6.0,3.0,0.443800002336502,11.0,2.0,1.78999996185303,13.0,2.28099989891052
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,18.0,9.99370002746582,0.0,0.710817635059357,6.0,6.0,2.0,-0.843100011348724,13.0,2.0,1.35000002384186,13.0,2.39800000190735
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,9.0,13.7114000320435,2.0,0.42172035574913,0.0,0.0,6.0,0.649399995803833,0.0,1.0,1.24000000953674,5.0,0.925999999046326
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,19.0,32.937198638916,3.0,0.00383161008358002,0.0,0.0,9.0,0.0619000010192394,5.0,4.0,1.78999996185303,8.0,0.284000009298325
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,31.0,35.2141990661621,9.0,7.30620908737183,0.0,0.0,10.0,-2.70300006866455,0.0,7.0,2.33999991416931,9.0,3.62899994850159
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,14.0,36.6685981750488,0.0,0.318547368049622,6.0,6.0,2.0,0.564400017261505,8.0,1.0,1.57000005245209,13.0,1.00999999046326
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,19.0,25.4766006469727,6.0,0.941482067108154,0.0,0.0,7.0,-0.970300018787384,1.0,4.0,2.00999999046326,6.0,2.29399991035461
+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%29,31.0,63.7770004272461,0.0,1.71767234802246,6.0,6.0,5.0,1.31060004234314,11.0,2.0,2.33999991416931,17.0,2.06800007820129
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,46.0,88.3620986938477,2.0,2.29068231582642,6.0,6.0,2.0,1.51349997520447,7.0,0.0,3.44000005722046,25.0,3.49300003051758
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,20.0,44.2428016662598,0.0,0.164998441934586,6.0,6.0,2.0,0.406199991703033,8.0,2.0,2.11999988555908,10.0,1.2960000038147
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,7.0,11.7182998657227,2.0,0.033306248486042,0.0,0.0,3.0,-0.182500004768372,1.0,0.0,1.57000005245209,2.0,0.333999991416931
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,21.0,45.6109008789062,0.0,0.235807359218597,6.0,6.0,0.0,0.485599994659424,7.0,0.0,2.33999991416931,11.0,1.09200000762939
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,14.0,20.9622993469238,2.0,0.606062233448029,0.0,0.0,5.0,-0.778500020503998,0.0,2.0,1.57000005245209,4.0,-0.755999982357025
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,20.0,44.5749015808105,0.0,1.37921535968781,6.0,6.0,3.0,1.17439997196198,7.0,1.0,2.23000001907349,9.0,1.56099998950958
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,15.0,13.0840997695923,0.0,0.525480031967163,5.0,5.0,0.0,0.724900007247925,5.0,0.0,2.00999999046326,7.0,2.01200008392334
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,22.0,56.4434013366699,0.0,2.82710599899292,10.0,11.0,0.0,1.6813999414444,10.0,0.0,2.77999997138977,14.0,3.45799994468689
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,19.0,28.0611000061035,3.0,0.668960392475128,0.0,0.0,6.0,0.817900002002716,0.0,1.0,1.89999997615814,5.0,0.907000005245209
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,19.0,41.125301361084,0.0,3.00363564491272,6.0,6.0,0.0,1.73310005664825,7.0,0.0,2.23000001907349,9.0,1.51900005340576
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,11.0,25.2399997711182,3.0,2.25330114364624,0.0,0.0,5.0,1.50109994411469,0.0,1.0,1.57000005245209,4.0,2.03699994087219
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,14.0,31.6683006286621,0.0,0.0272250007838011,6.0,6.0,0.0,0.165000006556511,6.0,0.0,2.00999999046326,7.0,0.351000010967255
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,12.0,23.117000579834,4.0,0.094249002635479,0.0,0.0,6.0,-0.307000011205673,2.0,0.0,1.67999994754791,5.0,-0.879999995231628
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,16.0,24.1298999786377,5.0,0.207753643393517,0.0,0.0,6.0,-0.455799996852875,1.0,2.0,1.89999997615814,5.0,1.00699996948242
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,22.0,49.6487007141113,0.0,0.618424952030182,6.0,6.0,3.0,0.786400020122528,9.0,2.0,2.23000001907349,11.0,0.96399998664856
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,12.0,18.8316993713379,3.0,2.84091019630432,0.0,0.0,10.0,1.68550002574921,0.0,2.0,1.01999998092651,9.0,2.38800001144409
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,18.0,70.5457992553711,0.0,18.1254539489746,6.0,6.0,2.0,4.25740003585815,6.0,2.0,1.89999997615814,12.0,4.25400018692017
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,22.0,50.4012985229492,4.0,0.525480031967163,6.0,6.0,6.0,0.724900007247925,8.0,3.0,2.33999991416931,12.0,1.28999996185303
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,14.0,39.2218017578125,0.0,0.33108514547348,6.0,6.0,0.0,0.575399994850159,7.0,0.0,1.89999997615814,8.0,0.901000022888184
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,13.0,51.4261016845703,0.0,5.35968780517578,6.0,6.0,0.0,2.3150999546051,7.0,0.0,1.57000005245209,11.0,3.04299998283386
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,20.0,34.0691986083984,0.0,0.0092160003259778,0.0,0.0,0.0,0.096000000834465,0.0,0.0,1.89999997615814,9.0,-0.504000008106232
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,16.0,22.6184005737305,0.0,4.57831621170044,6.0,6.0,3.0,2.13969993591309,12.0,2.0,1.12999999523163,15.0,2.85800004005432
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,30.0,78.0609970092773,0.0,3.67718982696533,12.0,12.0,4.0,1.91760003566742,6.0,4.0,2.77999997138977,17.0,0.935999989509583
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,18.0,51.1565017700195,0.0,3.82750105857849,6.0,6.0,4.0,1.95640003681183,9.0,2.0,1.89999997615814,12.0,1.82400000095367
+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%2C1-3H3,38.0,77.7130966186523,2.0,1.08284831047058,6.0,6.0,8.0,1.04059994220734,9.0,7.0,2.55999994277954,18.0,2.22199988365173
+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-1,33.0,32.7785987854004,0.0,4.93550634384155,6.0,6.0,6.0,-2.22160005569458,7.0,2.0,1.89999997615814,15.0,0.619000017642975
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,69.5197982788086,0.0,2.84866881370544,6.0,6.0,0.0,1.6878000497818,7.0,0.0,1.67999994754791,10.0,3.80399990081787
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,8.0,20.6555995941162,2.0,2.28553915023804,0.0,0.0,4.0,1.51180005073547,0.0,1.0,1.46000003814697,3.0,1.74000000953674
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,21.0,46.9668998718262,2.0,0.588595867156982,6.0,6.0,3.0,0.767199993133545,9.0,3.0,2.23000001907349,11.0,1.09300005435944
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,24.0,69.7322006225586,0.0,1.93766403198242,12.0,12.0,2.0,1.39199995994568,14.0,2.0,2.55999994277954,15.0,0.108000002801418
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,18.0,21.9102993011475,5.0,1.59113001823425,0.0,0.0,6.0,-1.26139998435974,0.0,3.0,1.89999997615814,5.0,1.41999995708466
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.0,34.6333999633789,0.0,0.0135722495615482,6.0,6.0,0.0,0.116499997675419,7.0,0.0,1.89999997615814,8.0,0.439999997615814
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,16.0,28.3528003692627,3.0,0.00527076004073024,0.0,0.0,8.0,0.0725999996066093,5.0,4.0,1.67999994754791,7.0,-0.175999999046326
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,14.0,35.1445999145508,0.0,0.0596824884414673,6.0,6.0,0.0,-0.244299992918968,7.0,0.0,1.46000003814697,12.0,0.903999984264374
+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-1,35.0,,5.0,,0.0,0.0,5.0,,8.0,5.0,2.11999988555908,17.0,3.2720000743866
+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%2C5H2,27.0,76.7157974243164,0.0,6.1652889251709,12.0,12.0,0.0,2.48300004005432,7.0,2.0,2.45000004768372,18.0,2.26699995994568
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,28.0,37.8881988525391,9.0,1.54654097557068,0.0,0.0,10.0,-1.24360001087189,1.0,6.0,2.33999991416931,9.0,2.96700000762939
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,23.0,41.502799987793,3.0,1.23298811912537,0.0,0.0,12.0,1.11039996147156,3.0,6.0,1.67999994754791,11.0,1.38699996471405
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,33.0,74.5431976318359,3.0,13.278736114502,0.0,0.0,8.0,3.64400005340576,0.0,2.0,1.35000002384186,14.0,3.96099996566772
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,25.0,10.1204996109009,0.0,0.295500963926315,12.0,12.0,3.0,0.543600022792816,16.0,3.0,2.23000001907349,18.0,4.66699981689453
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,19.0,27.831600189209,6.0,0.107518412172794,0.0,0.0,7.0,-0.327899992465973,2.0,3.0,2.00999999046326,6.0,1.56900000572205
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,11.0,51.2977981567383,0.0,9.34463787078857,6.0,6.0,0.0,3.05690002441406,6.0,0.0,1.35000002384186,11.0,3.21300005912781
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,40.0,43.9490013122559,12.0,12.7234888076782,0.0,0.0,13.0,-3.56699991226196,0.0,10.0,2.67000007629395,12.0,5.33599996566772
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,17.0,48.6371994018555,0.0,1.16445684432983,6.0,6.0,2.0,1.07910001277924,8.0,1.0,1.78999996185303,11.0,2.12899994850159
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,25.0,41.7549018859863,3.0,1.65019714832306,0.0,0.0,11.0,1.28460001945496,5.0,6.0,2.00999999046326,10.0,0.947000026702881
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,27.0,51.1352005004883,0.0,2.77622246742249,0.0,0.0,0.0,1.66620004177094,1.0,0.0,2.33999991416931,13.0,2.53099989891052
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,19.0,31.7752990722656,0.0,0.0244922507554293,0.0,0.0,1.0,-0.156499996781349,0.0,1.0,1.89999997615814,8.0,2.0239999294281
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,12.0,19.5755004882812,0.0,0.142657294869423,0.0,0.0,4.0,-0.377700001001358,2.0,0.0,1.46000003814697,3.0,-1.38499999046326
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,21.0,48.0999984741211,4.0,2.77888894081116,6.0,6.0,5.0,1.66700005531311,6.0,1.0,2.45000004768372,11.0,1.24000000953674
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,38.0,54.5499992370605,4.0,1.29686546325684,0.0,0.0,16.0,-1.13880002498627,3.0,11.0,2.33999991416931,15.0,2.63199996948242
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,25.0,67.2599029541016,0.0,1.87991523742676,12.0,12.0,2.0,1.37109994888306,15.0,3.0,2.67000007629395,16.0,1.56599998474121
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,29.0,35.1367988586426,9.0,3.54079484939575,0.0,0.0,11.0,-1.88170003890991,3.0,7.0,2.23000001907349,10.0,3.58699989318848
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,19.0,30.0331993103027,0.0,0.648186028003693,0.0,0.0,0.0,-0.80510002374649,0.0,0.0,1.78999996185303,7.0,-0.312000006437302
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,17.0,39.2047996520996,0.0,0.116758890450001,6.0,6.0,2.0,0.341699987649918,8.0,1.0,2.00999999046326,9.0,0.975000023841858
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,26.0,69.3609008789062,0.0,1.46289026737213,12.0,12.0,3.0,1.20949995517731,15.0,3.0,2.67000007629395,16.0,1.40799999237061
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,22.0,35.3549003601074,2.0,0.282598555088043,0.0,0.0,3.0,-0.531599998474121,0.0,2.0,1.78999996185303,9.0,-1.0460000038147
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,16.0,23.2810001373291,2.0,0.0812250003218651,0.0,0.0,5.0,0.284999996423721,0.0,2.0,1.78999996185303,4.0,0.670000016689301
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,12.0,22.1889991760254,3.0,0.0879122465848923,0.0,0.0,5.0,0.296499997377396,0.0,1.0,1.57000005245209,4.0,0.726000010967255
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,26.0,59.8922004699707,3.0,1.31675624847412,6.0,6.0,4.0,1.14750003814697,11.0,3.0,2.45000004768372,13.0,1.44700002670288
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,27.0,34.1161003112793,9.0,2.58309173583984,0.0,0.0,10.0,-1.60720002651215,1.0,6.0,2.33999991416931,9.0,3.69799995422363
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,18.0,29.6734008789062,0.0,0.055601641535759,0.0,0.0,0.0,0.235799998044968,0.0,0.0,1.89999997615814,8.0,2.71000003814697
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,45.7897987365723,2.0,0.103555239737034,6.0,6.0,4.0,0.321799993515015,10.0,1.0,2.00999999046326,11.0,0.61599999666214
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,17.0,29.3903999328613,5.0,0.419644832611084,0.0,0.0,7.0,0.647800028324127,0.0,4.0,1.78999996185303,6.0,2.81399989128113
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,12.0,29.4885005950928,4.0,4.65394306182861,0.0,0.0,6.0,2.15729999542236,2.0,2.0,1.67999994754791,5.0,2.02500009536743
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,12.0,33.0279006958008,0.0,0.00159201002679765,6.0,6.0,0.0,0.0399000011384487,7.0,0.0,1.67999994754791,8.0,0.455000013113022
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,11.0,19.4927997589111,4.0,0.326955229043961,0.0,0.0,5.0,0.571799993515015,2.0,1.0,1.78999996185303,4.0,-0.0729999989271164
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,14.0,36.7667007446289,0.0,1.50822961330414,6.0,6.0,0.0,1.22809994220734,6.0,0.0,1.89999997615814,8.0,1.08599996566772
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,17.0,46.8578987121582,0.0,1.1835263967514,10.0,11.0,0.0,1.08790004253387,10.0,0.0,2.33999991416931,11.0,0.874000012874603
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,25.0,50.4679985046387,3.0,4.84396076202393,6.0,6.0,4.0,2.20090007781982,7.0,1.0,2.45000004768372,11.0,2.71799993515015
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,21.0,32.7500991821289,2.0,0.0197683591395617,0.0,0.0,9.0,0.140599995851517,3.0,5.0,1.78999996185303,8.0,0.474000006914139
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,18.0,41.7619018554688,0.0,0.00497025018557906,6.0,6.0,3.0,-0.0705000013113022,10.0,1.0,1.89999997615814,10.0,0.902999997138977
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,32.0,63.6052017211914,2.0,2.23084092140198,6.0,6.0,9.0,1.49360001087189,6.0,6.0,2.23000001907349,15.0,1.45899999141693
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,25.0,48.0792007446289,3.0,0.432963997125626,0.0,0.0,13.0,0.657999992370605,6.0,5.0,1.35000002384186,12.0,0.270999997854233
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,20.0,9.5034999847412,2.0,6.57050704956055,0.0,6.0,4.0,-2.56329989433289,3.0,2.0,1.78999996185303,10.0,0.781000018119812
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,11.0,23.5671997070312,3.0,1.4976863861084,0.0,0.0,5.0,1.22379994392395,0.0,2.0,1.57000005245209,4.0,2.09800004959106
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,15.0,5.45039987564087,0.0,0.256947606801987,6.0,6.0,2.0,-0.506900012493134,10.0,1.0,1.67999994754791,10.0,2.57800006866455
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,22.0,29.9531002044678,7.0,1.06461119651794,0.0,0.0,8.0,-1.03180003166199,1.0,4.0,2.11999988555908,7.0,2.14499998092651
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,12.0,40.3881988525391,0.0,4.58302450180054,6.0,6.0,0.0,2.14079999923706,6.0,0.0,1.89999997615814,8.0,1.97000002861023
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,15.0,18.9986991882324,4.0,0.947507560253143,0.0,0.0,5.0,-0.973399996757507,0.0,2.0,1.78999996185303,4.0,0.851000010967255
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,16.0,39.2406005859375,0.0,0.0122766401618719,6.0,6.0,2.0,-0.110799998044968,10.0,1.0,1.89999997615814,10.0,0.697000026702881
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,16.0,26.2418003082275,5.0,0.00839055981487036,0.0,0.0,6.0,-0.0916000008583069,1.0,2.0,1.89999997615814,5.0,0.690999984741211
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,29.0,42.7302017211914,2.0,0.133809641003609,0.0,0.0,7.0,-0.365799993276596,4.0,4.0,2.00999999046326,13.0,2.95799994468689
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,14.0,36.157398223877,0.0,0.855995059013367,6.0,6.0,2.0,0.92519998550415,8.0,1.0,2.00999999046326,9.0,0.757000029087067
+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%2C1H3,44.0,67.342399597168,10.0,4.7489128112793,6.0,6.0,10.0,-2.17919993400574,7.0,9.0,3.10999989509583,17.0,5.94299983978271
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,21.0,35.9161987304688,3.0,1.24322497844696,0.0,0.0,9.0,1.11500000953674,5.0,3.0,2.00999999046326,8.0,1.59700000286102
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,18.0,39.5197982788086,0.0,5.27253437042236,6.0,6.0,0.0,2.29620003700256,6.0,0.0,2.33999991416931,8.0,2.8659999370575
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,21.0,48.4429016113281,3.0,1.57577812671661,6.0,6.0,4.0,1.25530004501343,7.0,3.0,2.33999991416931,10.0,1.61300003528595
+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%29,30.0,61.6697998046875,0.0,0.413577616214752,6.0,6.0,5.0,0.643100023269653,11.0,4.0,2.23000001907349,15.0,2.27300000190735
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,28.0,35.7762985229492,9.0,2.58502078056335,0.0,0.0,10.0,-1.60780000686646,1.0,6.0,2.33999991416931,9.0,3.28299999237061
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,17.0,39.4080009460449,0.0,0.300632894039154,6.0,6.0,2.0,0.54830002784729,7.0,1.0,2.00999999046326,9.0,0.902999997138977
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,27.0,30.6450996398926,8.0,4.51732492446899,0.0,0.0,9.0,-2.12540006637573,0.0,6.0,2.23000001907349,8.0,3.12700009346008
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,16.0,41.1487998962402,0.0,4.60102510452271,6.0,6.0,3.0,2.14499998092651,8.0,1.0,1.89999997615814,12.0,1.75899994373322
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,24.0,49.2165985107422,2.0,2.64387607574463,6.0,6.0,2.0,1.62600004673004,6.0,2.0,2.55999994277954,10.0,3.79399991035461
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,12.0,45.1044006347656,0.0,6.2975902557373,6.0,6.0,0.0,2.50950002670288,6.0,0.0,1.78999996185303,9.0,2.54699993133545
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,26.0,53.1624984741211,2.0,2.80629515647888,6.0,6.0,5.0,1.67519998550415,7.0,3.0,2.45000004768372,11.0,2.40700006484985
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,17.0,39.280200958252,0.0,0.407682240009308,6.0,6.0,2.0,0.638499975204468,7.0,1.0,2.11999988555908,8.0,0.998000025749207
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,15.0,26.0900001525879,5.0,0.223728999495506,0.0,0.0,7.0,-0.47299998998642,1.0,2.0,1.78999996185303,6.0,0.231000006198883
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,16.0,7.10790014266968,0.0,0.634412229061127,6.0,6.0,2.0,-0.796500027179718,10.0,1.0,1.67999994754791,10.0,1.65299999713898
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,22.0,26.4794006347656,6.0,3.38192105293274,0.0,0.0,7.0,-1.83899998664856,0.0,4.0,2.00999999046326,6.0,1.92200005054474
+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%2Fs1,52.0,89.8181991577148,2.0,3.8734176158905,0.0,0.0,2.0,1.96809995174408,3.0,2.0,3.44000005722046,24.0,6.31599998474121
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,14.0,53.0316009521484,0.0,3.06950402259827,6.0,6.0,0.0,1.75199997425079,8.0,0.0,1.46000003814697,12.0,3.39100003242493
+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-1,37.0,,2.0,,6.0,6.0,8.0,,6.0,5.0,2.67000007629395,14.0,4.56099987030029
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,17.0,29.6931991577148,0.0,0.184212639927864,0.0,0.0,0.0,0.429199993610382,2.0,0.0,2.23000001907349,8.0,2.99699997901917
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,21.0,34.8385009765625,3.0,0.0197121594101191,0.0,0.0,7.0,0.140400007367134,0.0,4.0,2.00999999046326,6.0,2.74300003051758
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,11.0,17.4127998352051,0.0,0.000445209996541962,0.0,0.0,5.0,0.0210999995470047,3.0,1.0,1.57000005245209,4.0,0.24099999666214
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,22.0,45.407299041748,0.0,4.75022029876709,6.0,6.0,0.0,2.17950010299683,7.0,0.0,2.33999991416931,10.0,1.70000004768372
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,14.0,24.4908008575439,5.0,0.135350406169891,0.0,0.0,6.0,0.367900013923645,2.0,1.0,1.89999997615814,5.0,0.386999994516373
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,16.0,24.4582996368408,4.0,0.0180364903062582,0.0,0.0,6.0,-0.134299993515015,1.0,2.0,1.89999997615814,5.0,1.44900000095367
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,18.0,10.3273000717163,0.0,0.464305967092514,6.0,6.0,3.0,-0.681400001049042,12.0,2.0,1.67999994754791,12.0,1.19200003147125
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,20.0,43.6360015869141,2.0,0.101124003529549,6.0,6.0,2.0,0.317999988794327,7.0,1.0,2.23000001907349,9.0,1.39100003242493
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,19.0,29.3173007965088,6.0,0.255631357431412,0.0,0.0,7.0,-0.505599975585938,2.0,3.0,2.00999999046326,6.0,1.47300004959106
+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%2C1-2H3,34.0,92.4509963989258,2.0,15.8834133148193,6.0,6.0,11.0,3.98539996147156,6.0,8.0,1.89999997615814,18.0,4.23000001907349
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,13.0,32.5612983703613,0.0,0.706104099750519,6.0,6.0,0.0,0.840300023555756,7.0,0.0,2.00999999046326,7.0,0.94599997997284
+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,42.0,73.6714019775391,12.0,13.7003622055054,0.0,0.0,16.0,3.7014000415802,2.0,7.0,3.0,15.0,4.28999996185303
+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%2C9H2,33.0,137.143600463867,0.0,8.86669731140137,6.0,6.0,4.0,2.97769999504089,6.0,3.0,2.23000001907349,18.0,3.79500007629395
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,16.0,28.8584003448486,4.0,5.32594060897827,0.0,0.0,6.0,2.30780005455017,4.0,1.0,2.11999988555908,5.0,2.74000000953674
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,15.0,23.1618003845215,0.0,0.30969226360321,0.0,0.0,0.0,-0.556500017642975,0.0,0.0,1.67999994754791,6.0,0.0209999997168779
+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%2C1-4H3,42.0,77.3302001953125,3.0,1.02697956562042,6.0,6.0,7.0,-1.01339995861053,9.0,9.0,2.45000004768372,19.0,1.1710000038147
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,16.0,9.17969989776611,0.0,0.0571210011839867,6.0,6.0,2.0,-0.238999992609024,11.0,2.0,1.78999996185303,11.0,2.33400011062622
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,18.0,40.0862007141113,2.0,2.2943160533905,6.0,6.0,2.0,1.51470005512238,6.0,1.0,2.33999991416931,8.0,2.93799996376038
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,19.0,29.3173007965088,6.0,0.255631357431412,0.0,0.0,7.0,-0.505599975585938,2.0,3.0,2.00999999046326,6.0,1.47300004959106
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,22.0,33.1856002807617,2.0,0.0519384108483791,0.0,0.0,3.0,0.227899998426437,0.0,2.0,1.78999996185303,8.0,1.84599995613098
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,14.0,20.7954998016357,3.0,1.43448531627655,0.0,0.0,5.0,-1.19770002365112,0.0,1.0,1.57000005245209,4.0,-0.814999997615814
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,22.0,40.2053985595703,6.0,9.68703365325928,0.0,0.0,8.0,3.11240005493164,4.0,1.0,2.33999991416931,7.0,3.12800002098083
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,14.0,43.5992012023926,0.0,1.02941310405731,6.0,6.0,0.0,1.01460003852844,8.0,0.0,1.67999994754791,10.0,2.23699998855591
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,23.0,47.8559989929199,2.0,1.78302609920502,6.0,6.0,3.0,1.33529996871948,7.0,2.0,2.33999991416931,10.0,1.81299996376038
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,44.0,59.1324005126953,10.0,1.28867900371552,0.0,0.0,18.0,-1.13520002365112,3.0,13.0,2.55999994277954,17.0,3.76999998092651
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,7.0,16.9463996887207,3.0,0.0108576398342848,0.0,0.0,5.0,0.10419999808073,2.0,0.0,1.57000005245209,4.0,-0.657000005245209
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,25.0,42.521800994873,0.0,0.728291571140289,0.0,0.0,0.0,-0.853399991989136,2.0,0.0,2.45000004768372,13.0,1.84200000762939
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,14.0,8.50139999389648,0.0,0.486785292625427,6.0,6.0,3.0,0.697700023651123,9.0,1.0,1.67999994754791,10.0,2.77900004386902
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,16.0,12.72350025177,0.0,0.00272484007291496,6.0,6.0,2.0,-0.0522000007331371,10.0,1.0,1.57000005245209,11.0,1.74899995326996
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,9.0,15.2531995773315,2.0,0.0197683591395617,0.0,0.0,4.0,-0.140599995851517,3.0,0.0,1.46000003814697,3.0,0.577000021934509
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,15.0,42.3512992858887,0.0,0.674040973186493,6.0,6.0,2.0,0.82099997997284,9.0,1.0,1.89999997615814,10.0,1.35500001907349
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,34.0,38.1258010864258,10.0,8.94608116149902,0.0,0.0,11.0,-2.9909999370575,0.0,8.0,2.45000004768372,10.0,4.19799995422363
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,23.0,31.2717990875244,8.0,0.716562271118164,0.0,0.0,9.0,-0.846499979496002,2.0,4.0,2.23000001907349,8.0,2.35999989509583
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,43.0,46.8605995178223,13.0,14.8610248565674,0.0,0.0,14.0,-3.85500001907349,0.0,11.0,2.77999997138977,13.0,5.90500020980835
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,25.0,4.5048999786377,0.0,0.0402804911136627,12.0,12.0,3.0,-0.200699999928474,16.0,3.0,2.33999991416931,17.0,4.78200006484985
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,17.0,27.1746006011963,5.0,0.0495062507688999,0.0,0.0,7.0,0.222499996423721,2.0,1.0,2.00999999046326,6.0,0.763000011444092
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,16.0,20.6562004089355,4.0,1.59516894817352,0.0,0.0,5.0,-1.26300001144409,0.0,2.0,1.78999996185303,4.0,0.783999979496002
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,12.0,46.0242004394531,0.0,5.33055734634399,6.0,6.0,0.0,2.30879998207092,6.0,0.0,1.89999997615814,8.0,2.32200002670288
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,5.0,45.6068992614746,0.0,0.51609855890274,0.0,0.0,3.0,0.718400001525879,0.0,0.0,1.24000000953674,3.0,3.68799996376038
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,9.0,23.8766002655029,2.0,1.26202750205994,0.0,0.0,6.0,1.12339997291565,3.0,1.0,1.24000000953674,5.0,0.976999998092651
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,21.0,32.9366989135742,0.0,0.301950246095657,0.0,0.0,0.0,-0.549499988555908,0.0,0.0,1.89999997615814,8.0,0.34400001168251
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,28.0,41.8714981079102,5.0,2.96390652656555,0.0,0.0,9.0,1.72160005569458,0.0,2.0,2.23000001907349,8.0,2.77500009536743
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,19.0,44.2785987854004,0.0,0.00214368989691138,6.0,6.0,2.0,-0.0463000014424324,10.0,2.0,2.00999999046326,11.0,0.58899998664856
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,19.0,49.1105003356934,0.0,2.62828946113586,6.0,6.0,3.0,1.62119996547699,9.0,1.0,2.00999999046326,11.0,1.21899998188019
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,21.0,43.8017997741699,0.0,7.52185487747192,6.0,6.0,0.0,2.74259996414185,6.0,0.0,2.45000004768372,9.0,3.25799989700317
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,21.0,35.3437995910645,3.0,1.1972736120224,0.0,0.0,9.0,1.09420001506805,5.0,4.0,2.00999999046326,8.0,1.61099994182587
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,26.0,33.9734001159668,6.0,1.36960208415985,0.0,0.0,10.0,-1.17030000686646,3.0,6.0,2.11999988555908,9.0,2.72900009155273
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,16.0,5.77159976959229,0.0,0.00868623983114958,6.0,6.0,3.0,-0.0931999981403351,12.0,2.0,1.46000003814697,12.0,2.5699999332428
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,11.0,29.534200668335,3.0,2.28856372833252,0.0,0.0,5.0,1.51279997825623,0.0,2.0,1.57000005245209,4.0,2.7739999294281
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,16.0,36.9365997314453,2.0,0.534214794635773,6.0,6.0,3.0,-0.73089998960495,8.0,1.0,2.00999999046326,9.0,-0.24600000679493
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,11.0,18.8031997680664,0.0,0.233965694904327,0.0,0.0,0.0,-0.483700007200241,3.0,0.0,1.78999996185303,5.0,0.757000029087067
+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%2C1-2H3,42.0,73.9672012329102,4.0,0.0384944416582584,6.0,6.0,7.0,-0.196199998259544,12.0,10.0,2.77999997138977,20.0,3.22399997711182
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,19.0,46.7025985717773,0.0,1.11957561969757,6.0,6.0,4.0,1.05809998512268,11.0,2.0,2.11999988555908,12.0,0.310999989509583
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,31.0,51.3498992919922,2.0,3.3441436290741,0.0,0.0,16.0,1.8286999464035,10.0,9.0,1.67999994754791,15.0,1.37399995326996
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,17.0,39.847900390625,0.0,1.03836095333099,6.0,6.0,3.0,1.01900005340576,7.0,1.0,1.67999994754791,12.0,1.32000005245209
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,16.0,47.6445007324219,0.0,3.47300505638123,6.0,6.0,3.0,1.86360001564026,9.0,1.0,1.78999996185303,11.0,1.90900003910065
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,13.0,17.7446002960205,3.0,0.950625002384186,0.0,0.0,4.0,-0.975000023841858,0.0,1.0,1.67999994754791,3.0,0.215000003576279
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,16.0,41.5595016479492,0.0,2.74034905433655,6.0,6.0,0.0,1.6554000377655,7.0,0.0,2.00999999046326,9.0,1.49300003051758
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,17.0,9.67249965667725,0.0,1.57954621315002,6.0,6.0,2.0,-1.25680005550385,11.0,1.0,1.57000005245209,11.0,1.54799997806549
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,11.0,16.2110996246338,2.0,1.40896904468536,0.0,0.0,4.0,-1.18700003623962,0.0,1.0,1.46000003814697,3.0,-1.27499997615814
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,28.0,55.3855018615723,4.0,2.75427222251892,6.0,6.0,6.0,1.65960001945496,6.0,3.0,2.55999994277954,12.0,2.61899995803833
+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%2C1-2H3,36.0,55.6199989318848,4.0,0.910116016864777,0.0,0.0,16.0,-0.953999996185303,8.0,10.0,2.33999991416931,15.0,2.92600011825562
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,44.0,60.3110008239746,4.0,2.68304395675659,0.0,0.0,17.0,-1.63800001144409,5.0,12.0,2.23000001907349,16.0,3.35999989509583
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,25.0,48.3367004394531,4.0,0.0837523564696312,6.0,6.0,5.0,0.289400011301041,7.0,4.0,2.45000004768372,11.0,2.61700010299683
+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%29,24.0,62.086799621582,0.0,3.32734084129333,6.0,6.0,6.0,1.82410001754761,10.0,2.0,1.89999997615814,14.0,2.31599998474121
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,20.0,40.9931983947754,2.0,0.0536385588347912,6.0,6.0,2.0,-0.231600001454353,6.0,1.0,2.23000001907349,9.0,0.785000026226044
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,14.0,26.4787998199463,4.0,0.875721633434296,0.0,0.0,6.0,0.935800015926361,0.0,3.0,1.67999994754791,5.0,2.45600008964539
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,25.0,38.0587005615234,0.0,2.38795208930969,0.0,0.0,0.0,1.54530000686646,0.0,0.0,2.23000001907349,9.0,2.27999997138977
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,15.0,20.7801990509033,3.0,3.11381316184998,0.0,0.0,5.0,-1.76460003852844,0.0,2.0,1.57000005245209,4.0,-0.984000027179718
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,17.0,8.33619976043701,0.0,0.306362241506577,6.0,6.0,2.0,-0.55349999666214,13.0,2.0,1.35000002384186,13.0,2.46499991416931
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,19.0,44.2785987854004,0.0,0.00214368989691138,6.0,6.0,2.0,-0.0463000014424324,10.0,2.0,2.00999999046326,11.0,1.01800000667572
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,36.0,42.8508987426758,12.0,6.10682964324951,0.0,0.0,13.0,-2.47119998931885,1.0,9.0,2.67000007629395,12.0,5.40500020980835
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,14.0,2.88579988479614,0.0,0.00217155995778739,6.0,6.0,3.0,-0.0465999990701675,9.0,1.0,1.78999996185303,9.0,2.89400005340576
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,20.0,32.6320991516113,5.0,1.06523036956787,0.0,0.0,8.0,1.0320999622345,2.0,1.0,2.11999988555908,7.0,1.05999994277954
+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-1,34.0,,5.0,,0.0,0.0,5.0,,8.0,4.0,2.00999999046326,16.0,2.61400008201599
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,21.0,55.9019012451172,0.0,0.534068644046783,12.0,12.0,0.0,0.730799973011017,12.0,1.0,2.55999994277954,13.0,1.79499995708466
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,25.0,29.3910007476807,7.0,4.52412891387939,0.0,0.0,8.0,-2.12700009346008,0.0,5.0,2.11999988555908,7.0,2.4909999370575
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,9.0,25.2765998840332,3.0,2.30493116378784,0.0,0.0,5.0,1.51820003986359,2.0,1.0,1.57000005245209,4.0,2.09899997711182
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,22.0,48.7551002502441,0.0,0.0116208400577307,6.0,6.0,2.0,-0.107799999415874,10.0,2.0,2.11999988555908,12.0,1.19900000095367
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,19.0,51.812801361084,0.0,0.165160953998566,6.0,6.0,2.0,0.406399995088577,10.0,2.0,1.89999997615814,12.0,1.34200000762939
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,26.0,67.9163970947266,0.0,2.28070402145386,12.0,12.0,3.0,1.51020002365112,16.0,3.0,2.55999994277954,17.0,2.125
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,17.0,39.8465003967285,0.0,0.764050781726837,6.0,6.0,0.0,0.874100029468536,7.0,0.0,2.23000001907349,10.0,1.067999958992
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,17.0,38.7876014709473,0.0,0.426539599895477,6.0,6.0,0.0,0.65310001373291,7.0,0.0,2.11999988555908,8.0,0.926999986171722
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,20.0,44.9351005554199,0.0,0.00861184019595385,6.0,6.0,4.0,0.092799998819828,11.0,2.0,1.89999997615814,12.0,0.936999976634979
+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%29,32.0,63.434398651123,0.0,6.51474571228027,6.0,6.0,5.0,2.5524001121521,10.0,3.0,2.45000004768372,15.0,3.13299989700317
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,19.0,44.0559005737305,2.0,0.0589518398046494,6.0,6.0,3.0,-0.242799997329712,9.0,1.0,2.11999988555908,10.0,0.119000002741814
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,23.0,49.567699432373,2.0,0.0743652880191803,6.0,6.0,5.0,0.272700011730194,10.0,3.0,2.11999988555908,12.0,0.601000010967255
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,16.0,14.7952995300293,0.0,0.255328088998795,6.0,6.0,2.0,0.505299985408783,11.0,2.0,1.67999994754791,12.0,2.4300000667572
+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-1,15.0,,0.0,,6.0,6.0,3.0,,9.0,1.0,1.89999997615814,9.0,2.18499994277954
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,16.0,22.3290004730225,4.0,0.971604466438293,0.0,0.0,5.0,-0.985700011253357,0.0,1.0,1.78999996185303,4.0,0.675000011920929
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,16.0,9.17969989776611,0.0,0.0571210011839867,6.0,6.0,2.0,-0.238999992609024,11.0,2.0,1.78999996185303,11.0,2.54500007629395
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,15.0,44.6702003479004,0.0,6.69360399246216,6.0,6.0,0.0,2.58719992637634,6.0,0.0,2.00999999046326,9.0,2.36199998855591
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,17.0,54.6547012329102,2.0,4.2435998916626,6.0,6.0,3.0,2.05999994277954,8.0,1.0,1.89999997615814,12.0,2.34200000762939
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,31.0,38.6879005432129,10.0,3.59405755996704,0.0,0.0,11.0,-1.89579999446869,1.0,7.0,2.45000004768372,10.0,3.85199999809265
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,17.0,39.8176002502441,0.0,0.317081600427628,6.0,6.0,3.0,0.563099980354309,10.0,1.0,1.89999997615814,10.0,1.31400001049042
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,8.0,15.0410003662109,3.0,0.0999824404716492,0.0,0.0,4.0,0.316199988126755,2.0,0.0,1.67999994754791,3.0,-0.231000006198883
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,22.0,47.6234016418457,2.0,0.821379661560059,6.0,6.0,5.0,0.906300008296967,10.0,3.0,2.11999988555908,12.0,1.65199995040894
+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%2Fs1,55.0,89.8442993164062,5.0,6.27151870727539,0.0,0.0,7.0,2.50430011749268,2.0,4.0,3.54999995231628,22.0,7.24399995803833
+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-1,25.0,,0.0,,6.0,6.0,4.0,,7.0,1.0,2.23000001907349,10.0,3.46499991416931
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,24.0,38.6932983398438,2.0,1.18265628814697,0.0,0.0,3.0,-1.08749997615814,0.0,2.0,1.78999996185303,9.0,-1.30900001525879
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,10.0,50.6963996887207,4.0,13.2059564590454,0.0,0.0,10.0,3.6340000629425,4.0,1.0,1.24000000953674,9.0,4.4520001411438
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,25.0,55.1688003540039,3.0,5.20843696594238,6.0,6.0,7.0,2.28220009803772,6.0,4.0,2.45000004768372,13.0,1.80599999427795
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,9.0,17.6046009063721,2.0,0.0943718403577805,0.0,0.0,4.0,0.307200014591217,0.0,1.0,1.46000003814697,3.0,0.266000002622604
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,12.0,30.9557991027832,0.0,1.96953153610229,6.0,6.0,0.0,1.40339994430542,6.0,0.0,2.11999988555908,6.0,2.08200001716614
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,55.1638984680176,0.0,4.83296251296997,6.0,6.0,0.0,2.19840002059937,7.0,0.0,1.67999994754791,10.0,2.99399995803833
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,24.0,64.8173980712891,0.0,4.6302433013916,12.0,12.0,2.0,2.15179991722107,14.0,2.0,2.77999997138977,15.0,2.26600003242493
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,26.0,35.464900970459,6.0,0.266565680503845,0.0,0.0,10.0,-0.516300022602081,3.0,6.0,2.11999988555908,9.0,2.62400007247925
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,27.0,46.7944984436035,3.0,7.0639009475708,0.0,0.0,9.0,2.65779995918274,0.0,2.0,2.23000001907349,8.0,3.41100001335144
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,26.0,56.0421981811523,0.0,0.0262764096260071,6.0,6.0,4.0,-0.162100002169609,13.0,4.0,2.00999999046326,15.0,0.460999995470047
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,20.0,26.4020004272461,6.0,1.03571331501007,0.0,0.0,8.0,-1.01769995689392,3.0,4.0,1.89999997615814,7.0,1.87999999523163
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,21.0,28.2206993103027,5.0,0.606996834278107,0.0,0.0,7.0,-0.779100000858307,0.0,2.0,2.00999999046326,6.0,1.51699995994568
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,21.0,24.8218994140625,6.0,2.40064024925232,0.0,0.0,7.0,-1.54939997196198,0.0,4.0,2.00999999046326,6.0,1.9889999628067
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,14.0,21.706600189209,2.0,0.0737122520804405,0.0,0.0,6.0,0.271499991416931,3.0,2.0,1.67999994754791,5.0,0.663999974727631
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,16.0,25.8570003509521,4.0,0.23078416287899,0.0,0.0,6.0,0.480399996042252,1.0,1.0,1.89999997615814,5.0,0.731000006198883
+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%29,33.0,35.7252006530762,0.0,1.33888041973114,6.0,6.0,5.0,-1.1570999622345,6.0,1.0,1.78999996185303,17.0,-0.279000014066696
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,20.0,14.8741998672485,0.0,0.00125315994955599,6.0,6.0,4.0,-0.0353999994695187,12.0,3.0,1.78999996185303,13.0,2.2409999370575
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,27.0,35.0635986328125,7.0,1.58911240100861,0.0,0.0,9.0,-1.26059997081757,0.0,5.0,2.23000001907349,8.0,2.85500001907349
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,37.0,44.511100769043,12.0,6.10979509353638,0.0,0.0,13.0,-2.47180008888245,1.0,9.0,2.67000007629395,12.0,4.98999977111816
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,28.0,55.3163986206055,4.0,3.48120975494385,6.0,6.0,5.0,1.86580002307892,7.0,2.0,2.55999994277954,12.0,3.28699994087219
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,19.0,48.9906005859375,2.0,6.12859535217285,6.0,6.0,2.0,2.47560000419617,8.0,2.0,2.33999991416931,10.0,2.72199988365173
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,14.0,62.1787986755371,0.0,1.54853141307831,6.0,6.0,2.0,1.24440002441406,9.0,0.0,1.78999996185303,11.0,2.42199993133545
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,17.0,39.847900390625,0.0,1.03836095333099,6.0,6.0,3.0,1.01900005340576,7.0,1.0,1.67999994754791,12.0,1.32000005245209
+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%2C1-2H3,29.0,91.2618026733398,4.0,3.9196081161499,6.0,6.0,4.0,1.97979998588562,13.0,4.0,1.78999996185303,17.0,4.05200004577637
+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,26.0,22.4853992462158,0.0,0.413191825151443,6.0,6.0,0.0,-0.642799973487854,6.0,2.0,2.23000001907349,13.0,3.64199995994568
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,12.0,17.8686008453369,2.0,2.18034744262695,0.0,0.0,4.0,-1.47660005092621,0.0,1.0,1.46000003814697,3.0,-1.34200000762939
+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%2C1-2H3,33.0,95.1718978881836,3.0,13.5306262969971,12.0,12.0,3.0,3.67840003967285,7.0,2.0,2.45000004768372,22.0,4.97800016403198
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,13.0,32.1264991760254,0.0,1.35536158084869,0.0,0.0,0.0,1.16419994831085,0.0,0.0,1.67999994754791,6.0,2.30599999427795
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,16.0,44.9324989318848,0.0,4.233717918396,6.0,6.0,1.0,2.0576000213623,8.0,0.0,2.11999988555908,10.0,1.63699996471405
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,6.0,25.2621994018555,2.0,3.03735184669495,0.0,0.0,5.0,1.74279999732971,2.0,0.0,1.35000002384186,4.0,2.64199995994568
+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%29,31.0,63.4287986755371,0.0,1.98584461212158,6.0,6.0,5.0,1.40919995307922,11.0,3.0,2.23000001907349,15.0,1.86500000953674
+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%2C1-2H3,29.0,79.4259033203125,2.0,13.7522306442261,6.0,6.0,9.0,3.70840001106262,11.0,6.0,1.46000003814697,18.0,4.17500019073486
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,22.0,49.0793991088867,3.0,0.0277555603533983,6.0,6.0,4.0,-0.166600003838539,9.0,2.0,2.23000001907349,11.0,0.372000008821487
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,15.0,21.5445995330811,3.0,0.0154256401583552,0.0,0.0,5.0,0.124200001358986,0.0,1.0,1.78999996185303,4.0,0.578999996185303
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,28.0,52.0564002990723,3.0,0.568817615509033,0.0,0.0,10.0,0.754199981689453,0.0,7.0,2.11999988555908,9.0,3.71399998664856
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,11.0,27.3862991333008,0.0,0.079185962677002,6.0,6.0,0.0,-0.281399995088577,6.0,0.0,1.89999997615814,6.0,-0.0410000011324883
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,19.0,23.5678005218506,5.0,2.40560102462769,0.0,0.0,6.0,-1.55099999904633,0.0,3.0,1.89999997615814,5.0,1.35300004482269
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,11.0,29.6690998077393,3.0,4.8651123046875,0.0,0.0,6.0,2.2056999206543,0.0,2.0,1.46000003814697,5.0,2.37899994850159
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,22.0,45.0168991088867,3.0,0.221276164054871,6.0,6.0,3.0,0.470400005578995,7.0,2.0,2.33999991416931,10.0,2.37100005149841
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,21.0,27.659200668335,0.0,0.0189612898975611,6.0,6.0,2.0,0.137700006365776,13.0,3.0,1.57000005245209,15.0,1.36099994182587
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,14.0,46.9721984863281,0.0,2.00732231140137,6.0,6.0,2.0,1.41680002212524,9.0,0.0,1.78999996185303,11.0,1.52999997138977
+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%29,22.0,58.6402015686035,3.0,2.88490223884583,6.0,6.0,5.0,1.6985000371933,9.0,2.0,2.00999999046326,13.0,2.10400009155273
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,24.0,27.7334995269775,7.0,3.37603878974915,0.0,0.0,8.0,-1.83739995956421,0.0,5.0,2.11999988555908,7.0,2.55800008773804
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,21.0,53.7331008911133,0.0,1.66952240467072,6.0,6.0,0.0,1.29209995269775,12.0,0.0,2.45000004768372,14.0,0.672999978065491
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,12.0,40.3881988525391,0.0,4.58302450180054,6.0,6.0,0.0,2.14079999923706,6.0,0.0,1.89999997615814,8.0,1.97000002861023
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,37.0,41.0373992919922,11.0,10.7518405914307,0.0,0.0,12.0,-3.27900004386902,0.0,9.0,2.55999994277954,11.0,4.76700019836426
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,14.0,40.8736000061035,0.0,1.6741771697998,6.0,6.0,2.0,1.29390001296997,8.0,1.0,1.89999997615814,10.0,1.12300002574921
+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-1,34.0,,5.0,,0.0,0.0,5.0,,8.0,4.0,2.00999999046326,16.0,3.06900000572205
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,23.0,62.1861000061035,0.0,3.09443283081055,12.0,12.0,0.0,1.75909996032715,13.0,2.0,2.67000007629395,14.0,2.16300010681152
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,33.0,57.7097015380859,6.0,2.20017886161804,6.0,6.0,7.0,-1.48329997062683,8.0,6.0,2.55999994277954,14.0,3.05200004577637
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,13.0,51.4261016845703,0.0,5.35968780517578,6.0,6.0,0.0,2.3150999546051,7.0,0.0,1.57000005245209,11.0,3.04299998283386
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,23.0,37.1136016845703,3.0,0.311363995075226,0.0,0.0,11.0,0.558000028133392,3.0,6.0,1.78999996185303,10.0,1.18900001049042
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,19.0,42.168701171875,0.0,0.831196904182434,6.0,6.0,1.0,0.911700010299683,9.0,0.0,2.00999999046326,11.0,0.25
+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%29,34.0,58.051399230957,4.0,0.0541492886841297,0.0,0.0,5.0,-0.232700005173683,8.0,4.0,2.11999988555908,16.0,3.06900000572205
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,30.0,41.6621017456055,4.0,2.99255394935608,0.0,0.0,11.0,-1.72990000247955,3.0,7.0,2.23000001907349,10.0,2.31599998474121
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,5.0,21.364200592041,0.0,2.6153359413147,0.0,0.0,3.0,1.6172000169754,0.0,0.0,1.24000000953674,3.0,2.07399988174438
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,29.0,59.8418006896973,2.0,0.524320781230927,6.0,6.0,5.0,0.72409999370575,10.0,4.0,2.33999991416931,14.0,2.15799999237061
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,16.0,40.2163009643555,0.0,2.85238313674927,6.0,6.0,1.0,1.68889999389648,8.0,0.0,2.23000001907349,9.0,1.48199999332428
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,22.0,45.9776000976562,3.0,1.65276730060577,0.0,0.0,8.0,1.28559994697571,0.0,3.0,1.89999997615814,7.0,2.87599992752075
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,16.0,38.212100982666,0.0,1.26832640171051,6.0,6.0,3.0,1.12619996070862,9.0,1.0,2.00999999046326,9.0,1.38800001144409
+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%29,32.0,37.1203994750977,2.0,0.860256254673004,6.0,6.0,5.0,-0.927500009536743,10.0,3.0,1.78999996185303,16.0,
+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%2C1-2H3,42.0,73.9672012329102,4.0,0.0384944416582584,6.0,6.0,7.0,-0.196199998259544,12.0,10.0,2.77999997138977,20.0,3.43499994277954
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,16.0,24.4801998138428,0.0,0.118542492389679,0.0,0.0,0.0,-0.344300001859665,0.0,0.0,1.67999994754791,6.0,-0.174999997019768
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,17.0,36.8862991333008,2.0,0.0711288899183273,6.0,6.0,2.0,-0.266699999570847,6.0,1.0,2.11999988555908,8.0,0.39300000667572
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,30.9454002380371,2.0,5.89906930923462,0.0,0.0,6.0,2.42880010604858,2.0,0.0,1.24000000953674,5.0,3.02600002288818
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,27.0,49.2346000671387,5.0,0.209306254982948,6.0,6.0,5.0,0.457500010728836,6.0,4.0,2.67000007629395,11.0,4.64499998092651
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,16.0,36.8432998657227,0.0,1.65559685230255,6.0,6.0,0.0,1.28670001029968,7.0,0.0,2.11999988555908,8.0,1.12699997425079
+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%2C14H2,28.0,71.4662017822266,0.0,0.0982822477817535,12.0,12.0,3.0,0.313499987125397,17.0,3.0,2.45000004768372,18.0,1.42200005054474
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,28.0,50.815601348877,4.0,1.77902245521545,0.0,0.0,10.0,1.33379995822906,0.0,7.0,2.11999988555908,9.0,3.71399998664856
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,19.0,32.7098999023438,3.0,0.391500502824783,0.0,0.0,9.0,0.625699996948242,5.0,4.0,1.78999996185303,8.0,0.00499999988824129
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,15.0,52.703498840332,0.0,1.84334933757782,6.0,6.0,2.0,1.35769999027252,9.0,1.0,1.78999996185303,11.0,2.28399991989136
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.0,42.0397987365723,0.0,0.434808373451233,6.0,6.0,0.0,0.65939998626709,7.0,0.0,1.89999997615814,8.0,1.07700002193451
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,8.0,30.7637996673584,2.0,5.75616073608398,0.0,0.0,6.0,2.39919996261597,0.0,1.0,1.24000000953674,5.0,2.57599997520447
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,23.0,48.8568992614746,0.0,2.62699270248413,6.0,6.0,2.0,1.62080001831055,7.0,1.0,2.33999991416931,10.0,1.95299994945526
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,20.0,40.3573989868164,0.0,0.946145296096802,0.0,0.0,10.0,0.972699999809265,6.0,3.0,1.46000003814697,9.0,1.63300001621246
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,17.0,41.2440986633301,0.0,3.67834043502808,6.0,6.0,3.0,1.91789996623993,8.0,2.0,1.89999997615814,12.0,1.52100002765656
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,13.0,37.2775001525879,0.0,1.46168100833893,6.0,6.0,0.0,1.20899999141693,7.0,0.0,1.89999997615814,8.0,1.31200003623962
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,28.0,40.8443984985352,10.0,0.599385619163513,0.0,0.0,10.0,0.774200022220612,2.0,7.0,2.55999994277954,9.0,5.2979998588562
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,25.0,34.3196983337402,3.0,0.961772501468658,0.0,0.0,5.0,-0.980700016021729,5.0,3.0,2.23000001907349,11.0,2.36100006103516
+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%2C1-3H3,37.0,85.1666030883789,3.0,7.46218490600586,12.0,12.0,4.0,2.73169994354248,15.0,4.0,3.10999989509583,20.0,3.33800005912781
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,20.0,28.1501998901367,4.0,0.35319247841835,0.0,0.0,8.0,-0.594299972057343,3.0,4.0,1.89999997615814,7.0,1.59099996089935
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,14.0,38.882999420166,0.0,0.417186796665192,6.0,6.0,0.0,0.645900011062622,8.0,0.0,1.78999996185303,9.0,1.6599999666214
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,17.0,38.6699981689453,0.0,0.220430254936218,6.0,6.0,2.0,0.469500005245209,6.0,1.0,2.11999988555908,8.0,0.526000022888184
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,24.0,34.4981002807617,5.0,0.403352022171021,0.0,0.0,8.0,0.63510000705719,0.0,2.0,2.11999988555908,7.0,1.69400000572205
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,15.0,22.4529991149902,3.0,2.21206140518188,0.0,0.0,5.0,-1.48730003833771,0.0,1.0,1.57000005245209,4.0,-0.882000029087067
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,25.0,52.3466987609863,2.0,0.584613144397736,0.0,0.0,2.0,0.764599978923798,8.0,2.0,1.78999996185303,13.0,-0.247999995946884
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,14.0,45.4620018005371,0.0,3.0723078250885,6.0,6.0,2.0,1.75279998779297,8.0,1.0,1.89999997615814,10.0,1.58399999141693
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,21.0,41.2200012207031,3.0,1.32549166679382,6.0,6.0,4.0,-1.15129995346069,6.0,3.0,2.11999988555908,10.0,-0.381000012159348
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,5.0,16.4382991790771,0.0,1.15111446380615,0.0,0.0,2.0,1.07290005683899,0.0,0.0,1.35000002384186,2.0,1.51900005340576
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,22.0,44.9924011230469,2.0,3.64733600616455,0.0,0.0,8.0,1.90980005264282,0.0,5.0,1.89999997615814,7.0,2.99799990653992
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,23.0,34.8680000305176,2.0,0.0792422518134117,0.0,0.0,8.0,0.28150001168251,0.0,4.0,1.89999997615814,7.0,0.200000002980232
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,14.0,104.348098754883,0.0,0.667652428150177,6.0,6.0,3.0,0.817099988460541,9.0,1.0,1.67999994754791,10.0,2.72399997711182
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,19.0,29.8971996307373,4.0,1.69598531723022,0.0,0.0,7.0,1.30229997634888,1.0,1.0,2.00999999046326,6.0,0.931999981403351
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,29.0,60.4365997314453,0.0,0.293655604124069,6.0,6.0,2.0,-0.541899979114532,11.0,4.0,2.23000001907349,15.0,1.3309999704361
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,40.0,47.4226989746094,13.0,7.61649608612061,0.0,0.0,14.0,-2.75979995727539,1.0,10.0,2.77999997138977,13.0,5.55900001525879
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,20.0,23.4437999725342,6.0,1.10124039649963,0.0,0.0,6.0,-1.04939997196198,0.0,3.0,2.11999988555908,5.0,3.75399994850159
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,15.0,54.5499992370605,0.0,9.88976669311523,6.0,6.0,2.0,3.14479994773865,6.0,1.0,1.78999996185303,11.0,2.80200004577637
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,27.0,53.7678985595703,2.0,0.283662766218185,0.0,0.0,14.0,0.532599985599518,9.0,5.0,1.46000003814697,13.0,0.953999996185303
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,23.0,68.782096862793,0.0,0.845848083496094,12.0,12.0,2.0,0.919700026512146,14.0,2.0,2.45000004768372,16.0,0.896000027656555
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,27.0,43.7625007629395,0.0,0.939542472362518,0.0,0.0,0.0,0.969299972057343,1.0,0.0,2.45000004768372,12.0,2.12700009346008
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,14.0,34.5055999755859,0.0,0.0427248887717724,6.0,6.0,0.0,0.206699997186661,7.0,0.0,2.00999999046326,7.0,0.535000026226044
\ 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 8d178f9..ca53b0a 100644
--- a/cv/data/csv/FHM_electronic_cpsa.csv
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -1,536 +1,536 @@
-SMILES,WNSA-1,FPSA-3,RNCG,RNCS,RPCG,RPCS,THSA,nHBAcc,apol,PNSA-1
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,30.7808132171631,0.0301446504890919,0.374400407075882,4.67544889450073,0.153885245323181,1.73276662826538,415.839172363281,1.0,34.8890686035156,71.8628845214844
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,49.9266738891602,0.036187756806612,0.123182572424412,1.64641845226288,0.125589475035667,2.74217867851257,346.175689697266,0.0,22.9343433380127,144.223510742188
-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,261.600921630859,0.0358079709112644,0.277961194515228,4.4883828163147,0.225426197052002,5.13268947601318,566.261413574219,1.0,42.3431358337402,416.777069091797
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,37.3418731689453,0.0222098641097546,0.278719544410706,22.3985805511475,0.0887477323412895,1.86511754989624,416.723205566406,0.0,28.4654808044434,89.6083374023438
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,84.3120498657227,0.0488426648080349,0.364716380834579,12.5990772247314,0.2204759567976,5.34073066711426,276.916015625,1.0,19.9619655609131,219.019104003906
-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%29,75.1693420410156,0.0514275915920734,0.204258933663368,2.61186099052429,0.218649342656136,1.51964616775513,285.986694335938,5.0,33.7275161743164,176.146759033203
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,40.997989654541,0.0471288487315178,0.461772978305817,10.2181482315063,0.27928751707077,5.83242082595825,313.115966796875,0.0,23.3099308013916,115.121742248535
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,48.4992065429688,0.0422583781182766,0.315129160881042,9.93479442596436,0.192031294107437,1.83519017696381,257.732574462891,1.0,24.9139308929443,134.098602294922
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,15.9708814620972,0.0468500442802906,0.653121173381805,18.7117500305176,0.349662035703659,13.2814073562622,257.244110107422,1.0,19.3635158538818,49.3115005493164
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,56.7205505371094,0.0455888919532299,0.495194613933563,23.6077194213867,0.249291017651558,11.1639699935913,288.567718505859,1.0,18.63596534729,168.689987182617
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,116.507186889648,0.031916294246912,0.0934474021196365,1.30482482910156,0.0952422767877579,1.92575621604919,492.542663574219,0.0,33.5879287719727,236.542327880859
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,19.1430568695068,0.0372838079929352,0.607515275478363,16.9265899658203,0.192901566624641,4.438072681427,268.786407470703,1.0,16.3275508880615,64.5311279296875
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,0.0,24.5243434906006,
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,40.3033142089844,0.0598932988941669,0.401069730520248,14.1404495239258,0.213947087526321,8.34891986846924,301.719757080078,1.0,22.3519306182861,105.472145080566
-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%2C1-3H3,91.9593048095703,0.0377071388065815,0.143050521612167,1.9758495092392,0.171554133296013,0.415827661752701,600.748046875,7.0,66.9289245605469,130.41535949707
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,44.7119293212891,0.0466895662248135,0.325333058834076,5.99453020095825,0.142002567648888,2.24629187583923,311.000122070312,1.0,24.9139308929443,113.988250732422
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,92.8682174682617,0.0,0.16666667163372,8.48928165435791,0.5,0.0,304.742858886719,0.0,16.6000003814697,304.742858886719
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,46.4765548706055,0.0306876469403505,0.308400213718414,6.72769212722778,0.268788844347,0.0,200.323226928711,1.0,17.1643447875977,153.614501953125
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,53.9133453369141,0.021865077316761,0.3845494389534,2.48599767684937,0.232796147465706,0.674640536308289,515.448547363281,0.0,43.2050323486328,102.729026794434
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,48.9898719787598,0.0664862468838692,0.400645881891251,13.246940612793,0.244030743837357,9.45810222625732,187.46826171875,0.0,16.164758682251,146.635131835938
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,78.3917388916016,0.0515691637992859,0.340445816516876,8.63869953155518,0.216835856437683,5.10385179519653,289.961151123047,2.0,21.9159641265869,214.288909912109
-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%2C9H2,212.330337524414,0.0557340122759342,0.168771281838417,4.54686784744263,0.118887647986412,3.21915507316589,403.769226074219,4.0,48.9206886291504,315.669921875
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,36.1303596496582,0.049459058791399,0.624770998954773,39.2677841186523,0.346915006637573,0.970990777015686,196.978286743164,1.0,8.13358592987061,139.053955078125
-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%29,80.6147079467773,0.0653697922825813,0.214274138212204,7.01152467727661,0.202936232089996,2.01673436164856,120.170959472656,5.0,19.9619655609131,214.354675292969
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,65.8949584960938,0.0535508915781975,0.412481009960175,10.4665689468384,0.249726191163063,9.28660869598389,362.033599853516,0.0,28.5899295806885,155.194702148438
-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%2C1-5H3,43.606029510498,0.0320649109780788,0.186859801411629,1.08559727668762,0.0904548093676567,0.0,572.242980957031,5.0,46.5249977111816,73.3193206787109
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,36.490406036377,0.0357447788119316,0.424511551856995,20.0929279327393,0.213705137372017,3.25955820083618,316.283905029297,1.0,26.4035167694092,100.354301452637
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,21.6050415039062,0.0249621979892254,0.527802407741547,24.2603797912598,0.214147835969925,1.3671361207962,276.327728271484,1.0,22.4571018218994,67.0354843139648
-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%29,75.4463424682617,0.0336909703910351,0.238273590803146,5.76789712905884,0.149945616722107,3.35027527809143,591.615112304688,2.0,47.5338249206543,114.999221801758
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,31.5881824493408,0.0223419833928347,0.475564211606979,38.5056114196777,0.151424869894981,3.62451434135437,348.809020996094,0.0,16.091136932373,90.5601043701172
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,36.366382598877,0.0315404795110226,0.339177906513214,2.65633535385132,0.309940248727798,2.03716540336609,359.039306640625,2.0,28.1126880645752,86.7381591796875
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,19.8469581604004,0.0369156114757061,0.332225292921066,5.26424551010132,0.121431134641171,1.44523227214813,358.42529296875,2.0,34.4694442749023,50.8744926452637
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,103.787696838379,0.0389127358794212,0.332711577415466,5.10715866088867,0.132301107048988,1.04017281532288,349.398040771484,0.0,28.3703441619873,224.804672241211
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,17.7479629516602,0.0305154379457235,0.64323902130127,33.9812202453613,0.254211097955704,2.72615718841553,236.903472900391,1.0,16.2699298858643,61.2565307617188
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,55.659252166748,0.0356219224631786,0.34218618273735,3.66414785385132,0.145012110471725,0.975933134555817,355.546752929688,1.0,25.3539295196533,144.331619262695
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,61.501220703125,0.0235851667821407,0.287759810686111,11.1761484146118,0.0660388022661209,0.533233463764191,478.883697509766,0.0,31.8822746276855,128.426208496094
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,39.0243759155273,0.0198558457195759,0.578054189682007,46.18603515625,0.184007868170738,4.43291711807251,338.521453857422,0.0,12.9975509643555,115.278877258301
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,2.7549204826355,0.0254160910844803,0.16666667163372,0.314486503601074,0.0833333358168602,2.07209849357605,272.051513671875,0.0,18.5615158081055,10.1264657974243
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,28.5212249755859,0.0385754853487015,0.836042761802673,52.5957794189453,0.36570930480957,22.5650882720947,249.450637817383,1.0,9.7139654159546,91.3085250854492
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,50.0415840148926,0.0544221326708794,0.46602588891983,12.7808284759521,0.284510135650635,10.8004131317139,238.838500976562,1.0,15.5491724014282,153.215591430664
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,53.2859764099121,0.0280171930789948,0.296509265899658,11.2055158615112,0.252203226089478,0.190354838967323,426.471801757812,2.0,34.357479095459,114.589057922363
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,12.1118259429932,0.0308065917342901,0.77616161108017,16.9539222717285,0.123332180082798,0.0,306.047119140625,1.0,17.603515625,36.9386405944824
-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-,83.6034088134766,0.0527589842677116,0.348272353410721,12.2194700241089,0.210458964109421,8.12899780273438,392.331146240234,2.0,30.7899303436279,179.390213012695
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,63.5556945800781,0.0251462813466787,0.359045296907425,24.6048736572266,0.152107939124107,0.487926125526428,342.170349121094,0.0,15.4007577896118,185.74284362793
-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%2C1-4H3,111.184005737305,0.0331989713013172,0.166259571909904,0.681823313236237,0.140999615192413,0.0,610.916564941406,6.0,44.5110664367676,156.101577758789
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,3.24737977981567,0.0268593952059746,0.106487363576889,0.160746440291405,0.0676003396511078,1.49396252632141,319.689605712891,0.0,28.2686882019043,10.1579141616821
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,53.916820526123,0.0385233834385872,0.370631188154221,23.3165550231934,0.162536129355431,9.96750736236572,300.281158447266,2.0,24.28151512146,126.587532043457
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,76.2445678710938,0.02046824619174,0.451696962118149,20.5435161590576,0.2481559664011,0.280950129032135,313.719055175781,1.0,23.2427577972412,212.262268066406
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,20.3603019714355,0.0236812848597765,0.633243381977081,29.0167922973633,0.273980647325516,1.13735437393188,280.485687255859,1.0,19.3635158538818,62.3959312438965
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,63.0756912231445,0.0415392965078354,0.323671162128448,2.90753531455994,0.16748870909214,2.13048624992371,410.469818115234,1.0,29.554723739624,150.376129150391
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,41.3840980529785,0.0298498496413231,0.535416007041931,13.7689800262451,0.324070870876312,3.85698199272156,347.298889160156,0.0,24.6435165405273,107.514358520508
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,67.326904296875,0.0222855880856514,0.313799649477005,1.76052153110504,0.213161021471024,0.234853640198708,511.417419433594,2.0,40.6830673217773,127.758331298828
-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%2Fs1,43.3290557861328,0.0459823794662952,0.430741906166077,9.91176891326904,0.23100072145462,7.95148515701294,366.536224365234,1.0,32.5906867980957,102.198623657227
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,71.979866027832,0.0515374653041363,0.301102817058563,1.59627771377563,0.137648597359657,7.70402431488037,409.444458007812,1.0,22.9411373138428,173.551727294922
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,13.5964393615723,0.0483046397566795,0.51308262348175,18.0019969940186,0.27290004491806,5.27643251419067,239.368377685547,2.0,16.2767238616943,45.8384552001953
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,16.4370288848877,0.0321905612945557,0.217903792858124,1.11015045642853,0.153654783964157,3.31417965888977,301.246368408203,0.0,17.2279300689697,54.5634117126465
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,32.9680976867676,0.0196205507963896,0.182692155241966,4.06505632400513,0.0512381382286549,1.41006469726562,413.738128662109,0.0,31.8822746276855,79.6834869384766
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,160.379440307617,0.0414492674171925,0.283772706985474,3.87913179397583,0.137083455920219,6.26401376724243,492.018432617188,1.0,34.1783447265625,290.081176757812
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,31.2760982513428,0.0397542007267475,0.402765035629272,8.80190753936768,0.165264591574669,3.78395104408264,373.2802734375,1.0,28.7018947601318,79.1531448364258
-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%2C1-2H3,111.761978149414,0.0408907346427441,0.19729195535183,0.0337119065225124,0.17197597026825,3.33158206939697,490.382690429688,4.0,39.8502731323242,185.250640869141
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,75.920036315918,0.0324015505611897,0.204083532094955,3.09201979637146,0.169062048196793,3.33893394470215,524.136474609375,4.0,45.1846199035645,119.651351928711
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,32.1539115905762,0.0322429873049259,0.510160505771637,23.3768272399902,0.221254453063011,6.57545566558838,351.690307617188,1.0,24.2171020507812,80.8877410888672
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,42.0533103942871,0.0235701873898506,0.310888767242432,25.6485347747803,0.0989908128976822,2.39791822433472,460.415466308594,0.0,25.3718948364258,91.3377456665039
-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%2C1H3,54.771068572998,0.0359554216265678,0.343831390142441,11.9559440612793,0.207774221897125,4.50446367263794,500.202056884766,0.0,43.2050323486328,98.3933181762695
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,44.7186546325684,0.0536498129367828,0.321144431829453,7.49957942962646,0.196444407105446,4.13281106948853,238.530227661133,2.0,22.7851371765137,126.171890258789
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,26.3444957733154,0.0245708432048559,0.64710658788681,34.701545715332,0.256288975477219,1.92632627487183,259.511291503906,1.0,16.2699298858643,84.1308975219727
-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-,158.137619018555,0.0443819053471088,0.199881196022034,5.00361061096191,0.14341676235199,4.26670980453491,576.768188476562,2.0,46.0950660705566,227.136108398438
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,56.9667625427246,0.0503518618643284,0.265454649925232,11.4456081390381,0.160900101065636,3.36367058753967,268.901428222656,1.0,25.7159309387207,139.140838623047
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,55.8071746826172,0.0512114875018597,0.394323974847794,10.8256235122681,0.271044045686722,0.664869606494904,229.579345703125,1.0,16.0731716156006,174.480651855469
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,109.871208190918,0.0469855777919292,0.30671900510788,2.35845255851746,0.11171367764473,3.26710534095764,509.160491943359,1.0,33.450309753418,197.864456176758
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,16.5012454986572,0.0303094238042831,0.368350714445114,1.23676598072052,0.142149403691292,2.85847425460815,453.398132324219,1.0,40.2234115600586,36.1270713806152
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,49.3651733398438,0.0423200055956841,0.286701619625092,9.8550786972046,0.268463432788849,2.12758898735046,309.393768310547,2.0,28.3591022491455,124.720703125
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,25.5594940185547,0.0235703829675913,0.516848385334015,24.3014907836914,0.223621174693108,0.836877524852753,336.693542480469,1.0,25.550687789917,66.6111145019531
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,15.2932271957397,0.0361311547458172,0.874144494533539,22.9279670715332,0.129341155290604,3.45930123329163,274.131561279297,1.0,13.1763439178467,50.9162254333496
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,48.0677299499512,0.0225369781255722,0.244894787669182,9.57698917388916,0.0573998279869556,0.994254767894745,476.9091796875,0.0,38.0694465637207,100.790115356445
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,51.6376495361328,0.0486225634813309,0.436140477657318,27.4891510009766,0.191265404224396,11.6872205734253,282.360137939453,2.0,18.0943431854248,126.433792114258
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,62.2574577331543,0.0370761267840862,0.304477363824844,0.905727446079254,0.168964266777039,0.191293150186539,309.950897216797,2.0,19.9639644622803,196.639450073242
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,90.847297668457,0.0573989786207676,0.285271525382996,9.85466575622559,0.172388166189194,6.63562774658203,312.549591064453,0.0,30.1939296722412,197.655883789062
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,44.7284545898438,0.0675433501601219,0.419312238693237,14.4850845336914,0.254016548395157,8.26608753204346,239.768676757812,1.0,17.9247589111328,129.013107299805
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,75.9943618774414,0.0525854900479317,0.421178668737411,11.2030401229858,0.255148530006409,5.46943140029907,301.763916015625,1.0,20.3079643249512,191.867370605469
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,45.5672836303711,0.0430482402443886,0.458809375762939,13.0533037185669,0.257470935583115,5.9236159324646,382.271881103516,1.0,27.3106880187988,105.059303283691
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,27.9942836761475,0.0445448644459248,0.574418127536774,19.7777614593506,0.347115725278854,7.38711214065552,236.734420776367,0.0,18.4563446044922,95.7243728637695
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,37.3321914672852,0.0381030924618244,0.487374514341354,25.40016746521,0.245790988206863,3.69484210014343,270.883239746094,1.0,20.216344833374,115.579704284668
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,70.404167175293,0.0364545285701752,0.361276686191559,7.37703323364258,0.335848987102509,2.53487944602966,343.463775634766,2.0,22.531551361084,174.201751708984
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,35.4619979858398,0.0319181680679321,0.335267573595047,4.00062847137451,0.257784575223923,0.243209302425385,314.0390625,3.0,27.5811023712158,93.7567520141602
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,103.685249328613,0.0492338575422764,0.303528368473053,10.4334802627563,0.352824836969376,4.18314123153687,314.948455810547,0.0,20.1641712188721,259.440887451172
-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,,,,,,,,2.0,41.6599655151367,
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,58.8749504089355,0.0475768372416496,0.587085962295532,27.4200496673584,0.312619924545288,13.6517763137817,258.707397460938,1.0,16.1827583312988,168.656661987305
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,101.334762573242,0.0158782359212637,0.225695297122002,15.020359992981,0.500237584114075,0.283172369003296,324.134490966797,0.0,15.0867929458618,299.247161865234
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,37.9546852111816,0.0400794744491577,0.53296959400177,19.4434909820557,0.322068750858307,6.94669961929321,285.590576171875,0.0,21.5499305725098,110.448654174805
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,47.234432220459,0.0518914498388767,0.480864614248276,16.6114025115967,0.291127324104309,8.62360572814941,288.202209472656,0.0,23.7363433837891,134.048400878906
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,43.0034217834473,0.0332765690982342,0.594525456428528,37.191707611084,0.270425617694855,5.0431809425354,249.127899169922,1.0,11.4739646911621,137.970825195312
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,94.6284103393555,0.050916749984026,0.272688388824463,17.010368347168,0.443430304527283,5.50838756561279,330.754058837891,1.0,19.5181713104248,233.32975769043
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,94.909065246582,0.0192850716412067,0.194819450378418,8.66079711914062,0.202244848012924,0.604231178760529,394.716217041016,0.0,21.7287578582764,240.448867797852
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,82.6427841186523,0.049151074141264,0.381090223789215,14.8686332702637,0.24265168607235,4.23531436920166,285.841461181641,2.0,21.2727584838867,218.592910766602
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,105.026275634766,0.0267742406576872,0.301402568817139,6.57504034042358,0.282447218894958,0.15988652408123,382.008361816406,2.0,24.5687580108643,239.260192871094
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,29.9023609161377,0.0502124987542629,0.248686894774437,5.39078330993652,0.0891024321317673,2.6787633895874,434.800018310547,4.0,38.0030326843262,61.4061584472656
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,68.5682678222656,0.028703760355711,0.237101957201958,2.53890037536621,0.196231469511986,0.771401882171631,417.758239746094,4.0,32.8102722167969,131.292358398438
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,72.3175582885742,0.0424882844090462,0.520342409610748,14.8187618255615,0.316354215145111,11.7223262786865,272.440124511719,0.0,18.3891716003418,213.974105834961
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,17.2464160919189,0.0458626598119736,0.640988647937775,15.6077070236206,0.34344345331192,12.2702417373657,270.232727050781,1.0,21.1235160827637,52.2129325866699
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,21.1779232025146,0.0327137559652328,0.443527340888977,15.1952800750732,0.235910564661026,2.96429252624512,317.300140380859,2.0,28.6510677337646,58.1610488891602
-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,124.508880615234,0.0360778421163559,0.258456826210022,2.72516131401062,0.0745031982660294,1.07779157161713,552.608459472656,1.0,39.6883087158203,221.092697143555
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,65.3234481811523,0.0259875152260065,0.251584976911545,0.730815172195435,0.315075814723969,0.902563869953156,408.93017578125,3.0,38.5850677490234,142.207061767578
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,20.2595882415771,0.0311205312609673,0.61592823266983,8.67119884490967,0.222987800836563,5.19439315795898,320.462677001953,1.0,18.5683097839355,60.5593681335449
-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%2C1-2H3,118.836357116699,0.0306770578026772,0.18797579407692,3.13705563545227,0.177267998456955,0.735878825187683,595.712280273438,4.0,46.0374450683594,176.184326171875
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,32.0606994628906,0.0305588394403458,0.127306953072548,1.72556531429291,0.127917096018791,1.69221341609955,354.102752685547,0.0,23.841516494751,90.5406646728516
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,119.89640045166,0.0293107107281685,0.362385421991348,10.0623168945312,0.221260190010071,6.47083139419556,324.4423828125,0.0,22.9287929534912,314.313659667969
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,,,,,,1.0,22.9283084869385,
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,108.330535888672,0.0350797288119793,0.208062425255775,3.60855746269226,0.194940939545631,0.147135108709335,387.207763671875,4.0,29.5131378173828,216.815826416016
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,70.1059951782227,0.0611785165965557,0.482346028089523,17.5005149841309,0.294250011444092,11.4826049804688,269.329528808594,1.0,16.4191722869873,185.91242980957
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,26.1734752655029,0.0278438199311495,0.72569751739502,38.5440330505371,0.286775320768356,3.02126336097717,248.552764892578,1.0,13.1763439178467,86.7631378173828
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,79.9817504882812,0.0315672047436237,0.360843002796173,3.75157952308655,0.17585751414299,2.843829870224,358.134918212891,1.0,25.4007587432861,217.028198242188
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,96.0376052856445,0.0269894972443581,0.366767317056656,6.44890689849854,0.152148872613907,3.40623497962952,343.526397705078,1.0,22.3803787231445,265.951507568359
-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,,,,,,,,2.0,55.01513671875,
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,8.0659408569336,0.0397089943289757,0.477567970752716,7.5813250541687,0.174712404608727,4.39450073242188,331.759094238281,1.0,30.0354804992676,23.2023963928223
-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%2Fs1,72.8311080932617,0.0297387409955263,0.237873703241348,7.01147603988647,0.190481677651405,2.76157069206238,522.954711914062,2.0,56.807788848877,120.37540435791
-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,92.1290283203125,0.0498362258076668,0.324983388185501,4.93299913406372,0.187145680189133,3.63910031318665,450.179046630859,1.0,35.2035140991211,190.033737182617
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,50.3636894226074,0.0585889145731926,0.463390409946442,16.1001358032227,0.295064926147461,12.0235452651978,214.084777832031,1.0,15.5491724014282,164.248641967773
-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%2C1-5H3,57.374828338623,0.0301741566509008,0.201694160699844,2.43546485900879,0.195726349949837,1.33699715137482,590.626708984375,4.0,46.2586517333984,90.6593475341797
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,30.5941562652588,0.0299280397593975,0.141303911805153,1.59977436065674,0.149598017334938,3.30610513687134,347.067016601562,0.0,20.7479305267334,88.1505737304688
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,33.2243919372559,0.0565985180437565,0.455542147159576,21.6524772644043,0.231710523366928,10.5078296661377,252.886459350586,2.0,15.7959651947021,101.334861755371
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,12.3725614547729,0.0334554761648178,0.471219152212143,8.79899978637695,0.170452907681465,2.5678927898407,367.884307861328,1.0,27.8490676879883,32.0070686340332
-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%2Fs1,61.7049560546875,0.026797765865922,0.240299105644226,7.36354780197144,0.192416131496429,0.0726147368550301,470.970764160156,2.0,56.807788848877,112.901290893555
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,32.9737319946289,0.0264817140996456,0.347093939781189,5.09069347381592,0.291010826826096,1.04331636428833,354.631042480469,2.0,31.2062740325928,77.5490341186523
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,42.7154426574707,0.0297278948128223,0.155320033431053,3.91256928443909,0.0986850187182426,1.35789740085602,412.719512939453,0.0,31.788688659668,103.497512817383
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,45.2339935302734,0.0364036895334721,0.344407230615616,18.1159801483154,0.173381194472313,2.61179757118225,355.102416992188,2.0,31.26389503479,109.672859191895
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,100.614059448242,0.0427081473171711,0.420676082372665,10.6864967346191,0.256668001413345,3.77588438987732,288.103393554688,1.0,22.3223781585693,257.473358154297
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,35.721752166748,0.0596768073737621,0.433552473783493,14.8411922454834,0.262060046195984,10.1336889266968,252.624633789062,0.0,19.2583446502686,103.710990905762
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,57.7029113769531,0.0363403037190437,0.254357188940048,3.81314158439636,0.205971166491508,0.241575598716736,342.310516357422,4.0,33.639102935791,133.76335144043
-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,121.699920654297,0.0406555570662022,0.258827358484268,7.45219135284424,0.142039716243744,1.74752283096313,538.084228515625,1.0,46.1138954162598,214.685104370117
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,44.2492294311523,0.0547428168356419,0.283175587654114,9.93318939208984,0.192339435219765,7.93972253799438,301.244018554688,3.0,20.9479293823242,124.96898651123
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,56.9029159545898,0.0476686656475067,0.296659052371979,7.0714054107666,0.157797455787659,3.13125038146973,345.473449707031,3.0,30.3058948516846,133.602966308594
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,42.7244567871094,0.0418132990598679,0.507853507995605,10.3121843338013,0.285227626562119,5.55264139175415,343.167755126953,1.0,22.8835163116455,111.56941986084
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,52.682861328125,0.0408914089202881,0.332853883504868,3.51940488815308,0.129535809159279,2.98595237731934,432.231506347656,2.0,32.228687286377,117.75350189209
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,101.846084594727,0.037150040268898,0.364541381597519,9.86263847351074,0.223060309886932,5.25529670715332,351.151733398438,0.0,19.4371719360352,253.495635986328
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,48.735034942627,0.0415906719863415,0.462675213813782,9.86588287353516,0.190973043441772,4.27118682861328,341.143615722656,1.0,20.9343433380127,134.453659057617
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,43.3696060180664,0.0503541231155396,0.704080760478973,38.0174942016602,0.33529144525528,17.2823753356934,266.272369384766,1.0,8.74917221069336,135.416488647461
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,64.9380340576172,0.0499434359371662,0.492988258600235,18.3218688964844,0.297909945249557,12.8512382507324,265.707214355469,0.0,17.3999652862549,187.676681518555
-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,81.389518737793,0.0435526333749294,0.293444722890854,3.6102123260498,0.146500036120415,3.57981657981873,420.569488525391,1.0,36.0055160522461,171.967666625977
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,10.0956983566284,0.024988504126668,0.588961839675903,3.42168498039246,0.106841154396534,0.0,346.676391601562,1.0,30.4042739868164,28.6414089202881
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,51.0590896606445,0.0468066595494747,0.51353257894516,10.9352178573608,0.210716232657433,6.30231332778931,328.918426513672,1.0,17.8407573699951,145.794570922852
-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,,,,,,,,6.0,58.658203125,
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,43.8237724304199,0.0476180799305439,0.500778317451477,14.9033699035645,0.278809010982513,11.102087020874,319.740600585938,1.0,21.1235160827637,112.564712524414
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,26.5492153167725,0.0346836298704147,0.611802160739899,12.7394752502441,0.195750147104263,5.70312929153442,276.525451660156,1.0,16.3275508880615,89.2865829467773
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,32.3291854858398,0.0441822670400143,0.518762111663818,16.620475769043,0.281464129686356,4.28387546539307,288.276123046875,1.0,18.0299301147461,96.3512115478516
-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%2Fs1,15.005425453186,0.0342285186052322,0.492011576890945,9.80835151672363,0.263627767562866,5.79699420928955,339.20947265625,1.0,31.7378597259521,39.3704719543457
-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%29,80.0326461791992,0.056536216288805,0.260224342346191,8.19644832611084,0.158806562423706,3.80120277404785,332.674468994141,2.0,32.9187240600586,175.984619140625
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,81.5994110107422,0.0450243838131428,0.31835675239563,13.0738048553467,0.213520795106888,4.86161708831787,387.727386474609,2.0,29.023136138916,177.464370727539
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,60.0745010375977,0.025578560307622,0.243740737438202,11.0438623428345,0.243635922670364,1.56305229663849,358.485137939453,0.0,19.6915512084961,167.57878112793
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,30.3240947723389,0.0324312523007393,0.784664988517761,29.8584976196289,0.30280938744545,7.93133640289307,292.961853027344,1.0,14.1411371231079,91.6095962524414
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,75.810302734375,0.0527183264493942,0.385465145111084,7.82213830947876,0.197033479809761,10.4967641830444,322.637390136719,2.0,20.0339641571045,188.439300537109
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,21.012020111084,0.0250061582773924,0.453695327043533,1.84766411781311,0.378768533468246,1.14352893829346,302.544067382812,2.0,20.1655158996582,61.9984703063965
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,50.940372467041,0.0386435426771641,0.432092308998108,9.72134399414062,0.126548081636429,0.811872363090515,344.602569580078,0.0,27.2563438415527,138.763961791992
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,46.5091285705566,0.0250053480267525,0.381623536348343,16.052339553833,0.197305977344513,1.11069619655609,431.557312011719,1.0,37.0178604125977,98.1991271972656
-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,201.2138671875,0.0500593930482864,0.145495057106018,3.69188904762268,0.278312683105469,6.55177974700928,579.91796875,1.0,48.5198936462402,297.518096923828
-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%29,55.5707664489746,0.0403210148215294,0.28043520450592,12.7544021606445,0.232679039239883,1.66105926036835,365.749816894531,2.0,31.26389503479,128.08415222168
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,51.7573356628418,0.0328186452388763,0.457969725131989,14.5945100784302,0.242723405361176,6.62064123153687,505.379425048828,1.0,33.0714454650879,91.6831817626953
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,24.6562366485596,0.0412814021110535,0.409353107213974,3.89374256134033,0.0947123765945435,0.586779594421387,372.395111083984,0.0,25.4455165863037,62.7135925292969
-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%2C1-2H3,72.5845031738281,0.0432546697556973,0.258870452642441,4.40865755081177,0.111979752779007,5.07816505432129,523.186645507812,1.0,40.3818588256836,122.995307922363
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,59.5744857788086,0.0352067276835442,0.532485544681549,16.4990673065186,0.395839780569077,0.0,227.343673706055,1.0,12.8623790740967,205.942398071289
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,,,,,3.0,28.233585357666,
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,88.7529907226562,0.0230337418615818,0.379169851541519,9.42693996429443,0.230917051434517,3.02925634384155,339.846466064453,0.0,22.5307579040527,234.903854370117
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,27.4712066650391,0.0516274645924568,0.455906242132187,13.6718282699585,0.422991335391998,19.4728221893311,270.200042724609,0.0,19.7967224121094,79.3451156616211
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,13.3903932571411,0.0349012054502964,0.464744687080383,10.4164619445801,0.166492521762848,2.92810869216919,374.888061523438,1.0,27.8490676879883,33.7033653259277
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,29.2350959777832,0.0329872071743011,0.157267838716507,5.38604307174683,0.157976180315018,3.38641929626465,301.822631835938,0.0,17.6543445587158,96.8618469238281
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,45.2255058288574,0.0529508925974369,0.337012231349945,11.6996278762817,0.204937219619751,4.23441123962402,224.434265136719,2.0,22.7851371765137,128.793151855469
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,77.7450408935547,0.0344518646597862,0.371445685625076,25.2306060791016,0.390548408031464,9.33448791503906,360.982208251953,0.0,12.0603790283203,215.370834350586
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,38.998363494873,0.0366840735077858,0.443287938833237,4.45206451416016,0.173523664474487,2.61799263954163,389.159271240234,1.0,25.6083087921143,97.690673828125
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,30.4391326904297,0.0267851538956165,0.484924793243408,2.56868004798889,0.0717489868402481,1.18566429615021,513.841003417969,1.0,33.0714454650879,58.6339797973633
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,44.7209129333496,0.0409380830824375,0.678773164749146,37.3468894958496,0.373988658189774,9.2000150680542,247.842864990234,1.0,11.8427581787109,136.567520141602
-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%29,76.3515853881836,0.0428197979927063,0.264996498823166,11.4635887145996,0.230691328644753,0.82706218957901,366.065521240234,2.0,31.1587238311768,169.08561706543
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,28.1538791656494,0.0243662353605032,0.405153214931488,17.4574527740479,0.175294801592827,0.496150642633438,424.366180419922,1.0,34.8314476013184,60.2280387878418
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,40.611270904541,0.0308095030486584,0.337058454751968,23.8549060821533,0.187653392553329,0.920625567436218,281.680511474609,0.0,16.0739650726318,144.174957275391
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,73.6843948364258,0.0419085249304771,0.633866548538208,31.7350635528564,0.352618426084518,8.5885066986084,326.024139404297,1.0,11.8427581787109,184.005645751953
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,56.8219375610352,0.0531919598579407,0.580948829650879,19.8040828704834,0.351063817739487,13.614236831665,281.518371582031,0.0,16.8759651184082,160.338424682617
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,72.7479782104492,0.035517729818821,0.290784299373627,5.39934682846069,0.151613429188728,0.143041133880615,383.994262695312,1.0,30.3907222747803,162.605941772461
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,84.4047775268555,0.0359962470829487,0.38882240653038,12.8449354171753,0.236620470881462,5.75798225402832,306.030670166016,0.0,19.4371719360352,232.263854980469
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,90.5986328125,0.0351516492664814,0.398700773715973,14.4905014038086,0.164421781897545,4.85222005844116,345.553924560547,1.0,20.8671722412109,237.232391357422
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,16.2560024261475,0.0375042408704758,0.497509658336639,0.879172146320343,0.243415161967278,1.55398094654083,296.279144287109,1.0,20.8899307250977,48.9271049499512
-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%2C1-3H3,90.9158325195312,0.0296295136213303,0.225085705518723,1.99356770515442,0.217419430613518,0.287454515695572,536.782165527344,3.0,43.3334808349609,148.181243896484
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,23.5805511474609,0.0563157089054585,0.257808536291122,9.30912590026855,0.175761759281158,4.21093130111694,263.398223876953,4.0,21.2015151977539,72.6514587402344
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,39.4627304077148,0.0503870770335197,0.399423480033875,13.9285669326782,0.256222575902939,10.2367115020752,290.143859863281,2.0,20.0511379241943,117.654411315918
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,17.7389144897461,0.0381169430911541,0.488007932901382,15.5378656387329,0.258643597364426,6.9805064201355,365.141540527344,1.0,29.9778594970703,41.8400421142578
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,25.3102149963379,0.0286008603870869,0.444196999073029,0.850374281406403,0.192425072193146,0.508326768875122,325.039672851562,2.0,24.2238941192627,69.2562484741211
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,9.40541076660156,0.0269356034696102,0.465961277484894,0.247026458382607,0.0720965266227722,0.858068466186523,387.442993164062,1.0,32.7026519775391,24.2424278259277
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,36.6291580200195,0.0371119193732738,0.604933142662048,13.920069694519,0.138233885169029,0.986830174922943,309.133148193359,0.0,20.216344833374,110.28092956543
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,20.2954845428467,0.0309710875153542,0.46658119559288,3.72055673599243,0.381613403558731,3.16832375526428,247.259155273438,2.0,17.0719299316406,64.8233947753906
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,32.6871490478516,0.0211244449019432,0.229195594787598,7.80330514907837,0.0946466848254204,1.8550877571106,379.786773681641,0.0,25.6951026916504,86.0671081542969
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,100.81364440918,0.0427938438951969,0.46854367852211,13.1701259613037,0.286295801401138,11.4762105941772,320.834716796875,0.0,19.9023780822754,259.142059326172
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,22.2433166503906,0.0245723035186529,0.480688333511353,0.0,0.0680053532123566,0.541590392589569,429.44140625,1.0,30.9426536560059,51.7959289550781
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,40.9714431762695,0.0388073213398457,0.190361648797989,2.23703861236572,0.189274147152901,0.958339095115662,322.483795166016,6.0,29.4191017150879,98.6562271118164
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,0.0,18.3215160369873,
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,28.8967590332031,0.0386875160038471,0.459243059158325,1.85303795337677,0.0937117338180542,1.94456362724304,359.105316162109,1.0,25.6083087921143,79.5746459960938
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,19.3976135253906,0.0339253954589367,0.474806219339371,6.96379995346069,0.165455833077431,3.56871628761292,313.400299072266,2.0,21.1303081512451,57.7074813842773
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,48.1045455932617,0.0427563600242138,0.319557011127472,9.9764347076416,0.101044669747353,3.4356791973114,386.640594482422,2.0,31.3215160369873,108.225311279297
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,45.2347717285156,0.0341931730508804,0.358534932136536,2.57308840751648,0.336031466722488,0.380438506603241,344.88916015625,2.0,20.5919303894043,115.988777160645
-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%2Fs1,68.645393371582,0.0385408587753773,0.239072218537331,2.44425344467163,0.208795085549355,0.07879588752985,507.632446289062,2.0,51.473445892334,119.123359680176
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,9.38229274749756,0.0384472571313381,0.498373985290527,7.45658922195435,0.193950444459915,3.12783360481262,301.720977783203,2.0,19.0015163421631,28.9825668334961
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,34.78271484375,0.0584496706724167,0.701161861419678,22.6839828491211,0.376232892274857,16.5212383270264,241.581634521484,1.0,10.0827579498291,109.432632446289
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,60.3821754455566,0.0545084364712238,0.407264024019241,25.6811141967773,0.2759148478508,17.2848815917969,274.241729736328,2.0,15.4271717071533,167.793548583984
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,55.9671173095703,0.0483360588550568,0.507710754871368,24.0308990478516,0.255588263273239,11.4459781646729,311.317077636719,1.0,17.1227588653564,156.049865722656
-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%29,53.8894577026367,0.0340575613081455,0.251945078372955,4.67817163467407,0.157146871089935,0.533742189407349,346.53857421875,4.0,34.0294799804688,129.4970703125
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,20.1960487365723,0.0224689804017544,0.637060701847076,28.2301445007324,0.276179373264313,0.729579329490662,269.247283935547,1.0,19.3635158538818,64.4087982177734
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,26.5472602844238,0.0401750318706036,0.40827602148056,2.72961187362671,0.166304036974907,0.941406786441803,310.406433105469,2.0,21.1879291534424,79.5605087280273
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,107.000480651855,0.0413652844727039,0.273009747266769,4.6636643409729,0.175796866416931,0.0331714451313019,440.677185058594,2.0,33.6299285888672,216.957077026367
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,40.979679107666,0.0330807752907276,0.50446617603302,20.2138385772705,0.273667603731155,1.747114777565,295.155792236328,1.0,20.216344833374,122.245086669922
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,23.0414848327637,0.0233446303755045,0.320008009672165,12.5680255889893,0.0750084295868874,1.49008738994598,399.311676025391,0.0,28.9822731018066,57.7030067443848
-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%2Fs1,16.3884353637695,0.0311977006494999,0.528392553329468,13.859227180481,0.283343851566315,4.12444019317627,302.048828125,1.0,30.4042739868164,47.8028106689453
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,22.6708889007568,0.0350179225206375,0.577921748161316,29.5431060791016,0.233971536159515,8.52802562713623,293.226409912109,1.0,19.3635158538818,65.837532043457
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,11.2918853759766,0.0293519496917725,0.560956358909607,6.7895450592041,0.082998275756836,1.69104051589966,365.507873535156,1.0,26.8842735290527,29.9034538269043
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,52.016357421875,0.0565354600548744,0.297381103038788,2.8794858455658,0.187592387199402,4.78901672363281,264.720581054688,2.0,22.7851371765137,137.681579589844
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,60.110538482666,0.0355786420404911,0.389753848314285,12.9534044265747,0.207315981388092,3.43051815032959,406.152557373047,2.0,32.5974807739258,131.53434753418
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,75.8095703125,0.0359877794981003,0.332887500524521,25.6122627258301,0.755373358726501,28.2690124511719,306.366607666016,0.0,12.0603790283203,220.510940551758
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,92.266372680664,0.0502006597816944,0.349955379962921,12.2286891937256,0.211476296186447,8.08876132965088,383.456817626953,0.0,29.3919296264648,196.000152587891
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,22.3863220214844,0.033381711691618,0.673323392868042,32.2339935302734,0.298523545265198,9.42571640014648,281.489440917969,1.0,18.0299301147461,67.9686584472656
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,34.5576171875,0.0226259380578995,0.351452738046646,28.0181484222412,0.111906878650188,2.69593858718872,388.707275390625,0.0,22.2783088684082,88.9039611816406
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,39.2340927124023,0.0204461365938187,0.574389457702637,27.1051387786865,0.248535916209221,0.977014899253845,326.608612060547,1.0,22.4571018218994,104.960655212402
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,24.962646484375,0.0266297813504934,0.400769293308258,0.708217799663544,0.171093374490738,0.387407213449478,356.888427734375,2.0,30.4110660552979,63.211109161377
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,44.0713119506836,0.0363665521144867,0.313850402832031,6.80333185195923,0.128780692815781,2.93151044845581,512.122314453125,1.0,41.0762405395508,82.5615768432617
-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,,,,,,,,12.0,118.308479309082,
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,49.577766418457,0.0463637374341488,0.257154077291489,5.12641954421997,0.112550802528858,1.61050474643707,383.436553955078,1.0,28.8095169067383,103.500129699707
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,67.5703659057617,0.0340625010430813,0.435015439987183,16.2912006378174,0.239683777093887,5.86433935165405,479.451507568359,1.0,30.4042739868164,124.814064025879
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,98.7254638671875,0.028183825314045,0.216043516993523,1.13824474811554,0.203545659780502,0.0768148377537727,448.394714355469,4.0,33.6631011962891,184.614974975586
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,35.093204498291,0.0319973342120647,0.446474432945251,18.0137939453125,0.272993803024292,2.11198043823242,264.712585449219,0.0,17.5445518493652,115.037300109863
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,72.3526611328125,0.0414041429758072,0.463573008775711,9.8031063079834,0.190252125263214,5.63553857803345,347.345733642578,1.0,19.3539657592773,196.347671508789
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,84.3603744506836,0.0209974087774754,0.377435147762299,15.9514036178589,0.204858437180519,1.12099874019623,329.060699462891,1.0,23.7667579650879,227.188446044922
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,75.1587982177734,0.0328697487711906,0.342803776264191,6.09822797775269,0.166753813624382,1.02785968780518,332.977935791016,1.0,20.4019641876221,214.269729614258
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,39.5367546081543,0.0485827066004276,0.433564394712448,14.4711780548096,0.461804836988449,0.0,183.290893554688,1.0,7.99337911605835,156.48161315918
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,36.4970893859863,0.0510351806879044,0.358029544353485,11.1547250747681,0.261761009693146,1.22657263278961,272.586669921875,3.0,19.6339302062988,97.4839782714844
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,13.5588998794556,0.0354913845658302,0.432430922985077,9.67946815490723,0.154916271567345,3.64639759063721,404.171112060547,1.0,30.9426536560059,31.786994934082
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,96.5527954101562,0.0538715235888958,0.228176265954971,10.3711290359497,0.153453320264816,4.47843503952026,125.688545227051,1.0,16.5737934112549,254.176544189453
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,23.0756797790527,0.0422553792595863,0.577871263027191,31.087495803833,0.228377759456635,14.1345157623291,325.089721679688,1.0,19.3635158538818,60.9039688110352
-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%29,59.8512229919434,0.0419087782502174,0.240300014615059,1.47134637832642,0.202323764562607,0.90988177061081,353.571044921875,2.0,34.6278953552246,131.252883911133
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,29.4576206207275,0.0388669446110725,0.520833790302277,15.8710479736328,0.483215779066086,13.5438785552979,263.304656982422,0.0,14.9431371688843,91.5385360717773
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,40.8395385742188,0.0400544926524162,0.428198307752609,8.88986492156982,0.0925065875053406,0.541112542152405,331.830444335938,0.0,22.3519306182861,109.779541015625
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,31.4138317108154,0.0354246012866497,0.971684873104095,56.4518661499023,0.373753756284714,11.0958242416382,231.91162109375,1.0,6.98917198181152,108.320381164551
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,31.9622459411621,0.0379826612770557,0.481080412864685,6.1918478012085,0.213993474841118,4.69610214233398,339.990051269531,1.0,24.2747230529785,90.5803298950195
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,18.4023818969727,0.050248708575964,0.538345456123352,9.82747077941895,0.166586115956306,3.83263516426086,270.511901855469,2.0,13.1831369400024,56.3074951171875
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,28.9088459014893,0.0363763459026814,0.493833303451538,3.30162215232849,0.11196544021368,1.45146632194519,321.896850585938,1.0,22.5147228240967,87.98046875
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,,,,,0.0,16.6963443756104,
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,43.248104095459,0.0345626920461655,0.122065909206867,1.58158898353577,0.124977208673954,2.84492969512939,369.081451416016,0.0,27.7879295349121,117.177673339844
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,10.690845489502,0.0339817330241203,0.617441117763519,13.711597442627,0.221564680337906,3.69570422172546,258.939971923828,1.0,18.5683097839355,38.025806427002
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,31.7219944000244,0.034613836556673,0.554238498210907,18.9093322753906,0.335192173719406,4.2637038230896,284.003387451172,0.0,21.5499305725098,95.882827758789
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,46.773323059082,0.025795491412282,0.449470728635788,30.8166656494141,0.199925646185875,2.89848756790161,327.360015869141,0.0,13.64075756073,142.880386352539
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,19.8353404998779,0.0376708172261715,0.60963761806488,16.5368404388428,0.192768275737762,5.68021965026855,272.997924804688,1.0,16.3275508880615,66.0905685424805
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,32.3734817504883,0.0777387619018555,0.420636683702469,15.7646999359131,0.23176221549511,9.44916248321533,160.652435302734,2.0,12.6447582244873,107.699829101562
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,21.9448986053467,0.0221160352230072,0.714009404182434,31.9856624603271,0.308901399374008,1.04916942119598,254.886581420898,1.0,16.2699298858643,73.2268371582031
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,41.4374885559082,0.0393646880984306,0.380082637071609,18.1307392120361,0.191340863704681,2.79809665679932,301.879241943359,2.0,25.0767230987549,116.310195922852
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,69.8404388427734,0.0304925888776779,0.272291779518127,7.50641441345215,0.306040614843369,0.0,231.931671142578,1.0,10.7575855255127,238.328414916992
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,129.965789794922,0.0154746435582638,0.162995100021362,10.7345304489136,0.217010170221329,0.0,413.664489746094,0.0,30.2807579040527,314.181640625
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,54.6952209472656,0.0321967490017414,0.33776119351387,14.3227729797363,0.191861912608147,0.681819260120392,299.059051513672,2.0,25.8719291687012,145.782760620117
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,52.1590957641602,0.0418664589524269,0.479131400585175,9.2007532119751,0.197765305638313,5.91496467590332,309.269866943359,1.0,17.8407573699951,158.792709350586
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,102.749382019043,0.0346585400402546,0.413545697927475,11.847975730896,0.251303434371948,9.37861728668213,300.143035888672,0.0,21.4155864715576,280.649627685547
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,5.92992925643921,0.0383988469839096,0.5,5.1099967956543,0.0734926536679268,1.5851628780365,267.0107421875,2.0,20.7615165710449,20.6167011260986
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,143.326095581055,0.0145454844459891,0.142810046672821,8.4466028213501,0.198917925357819,1.23862862586975,411.185302734375,0.0,23.1747932434082,348.568145751953
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,89.9090423583984,0.0362871438264847,0.276937991380692,11.1362743377686,0.0669617801904678,1.20580399036407,466.898101806641,1.0,37.6771011352539,177.296829223633
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,80.8144607543945,0.0265796612948179,0.339994519948959,3.76655411720276,0.318322151899338,0.240259259939194,331.858795166016,2.0,24.0447578430176,212.096054077148
-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%2C1-3H3,75.4894256591797,0.0306766927242279,0.260415077209473,3.54500365257263,0.162676706910133,0.0,458.057098388672,3.0,42.8598594665527,150.479797363281
-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,,,,,,,,4.0,36.143482208252,
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,145.359420776367,0.0297256279736757,0.653269469738007,15.1439599990845,0.396946519613266,15.3935661315918,384.840087890625,0.0,29.4123783111572,325.333068847656
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,34.5434494018555,0.0204432867467403,0.5,36.3754539489746,0.198054999113083,0.298971027135849,238.067016601562,0.0,10.5471715927124,145.099685668945
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,41.2762107849121,0.0398942790925503,0.40962690114975,4.25798368453979,0.177199512720108,2.66931629180908,306.486419677734,1.0,24.111930847168,113.374168395996
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,70.6429443359375,0.041331872344017,0.311061859130859,10.6570024490356,0.106447644531727,4.00941467285156,404.864135742188,1.0,31.4899291992188,160.872344970703
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,10.8126564025879,0.0438343957066536,0.661579966545105,17.6917419433594,0.350636571645737,9.46329498291016,246.724853515625,1.0,17.603515625,35.9875564575195
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,36.3730850219727,0.0494777783751488,0.471541583538055,10.1521615982056,0.193486675620079,5.8083963394165,227.316802978516,1.0,16.2177581787109,122.703178405762
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,40.0298156738281,0.0515910163521767,0.372160762548447,17.434886932373,0.270037800073624,1.47766447067261,220.149597167969,3.0,16.5403442382812,115.991493225098
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,82.1931381225586,0.0551005452871323,0.228948265314102,4.76061677932739,0.153675153851509,4.50907325744629,259.762359619141,1.0,15.7785863876343,230.563507080078
-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,,,,,,,,5.0,60.6614799499512,
-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%2C5H2,122.816055297852,0.037034060806036,0.301302284002304,4.30753517150879,0.18223349750042,5.27707386016846,397.829864501953,0.0,35.5119285583496,260.156219482422
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,60.3314361572266,0.0206637121737003,0.47148671746254,16.0591793060303,0.209037065505981,0.552210450172424,478.053833007812,1.0,28.6442737579346,117.808479309082
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,63.3429832458496,0.0252846106886864,0.226982742547989,3.51653051376343,0.213865876197815,0.59859561920166,300.280853271484,4.0,25.0427227020264,159.412506103516
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,,,,,,3.0,40.2346878051758,
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,129.445510864258,0.0296349450945854,0.308893978595734,2.51592779159546,0.157588109374046,0.713654458522797,475.668762207031,0.0,32.1403427124023,267.552368164062
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,23.5778865814209,0.0359832979738712,0.559560000896454,18.5012702941895,0.303332686424255,3.44911479949951,284.62890625,1.0,19.3635158538818,71.6514587402344
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,120.443374633789,0.0171232614666224,0.260772943496704,4.67736196517944,0.23927104473114,2.56594038009644,348.213043212891,1.0,20.7999992370605,328.945831298828
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,28.5358047485352,0.0318581722676754,0.357797801494598,8.25126552581787,0.128179311752319,3.06810736656189,515.986083984375,1.0,40.2234115600586,52.9374732971191
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,68.1575317382812,0.0363048501312733,0.370684623718262,12.6152296066284,0.225817576050758,3.91151356697083,289.322509765625,0.0,22.2847576141357,193.014343261719
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,50.8727416992188,0.0315253250300884,0.339600324630737,4.50688695907593,0.258689552545547,0.146437883377075,395.675018310547,3.0,25.821102142334,112.563819885254
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,43.5972709655762,0.0184639599174261,0.416658699512482,15.046046257019,0.223426312208176,0.0,329.421844482422,1.0,31.4538955688477,119.270401000977
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,25.1652851104736,0.0301119387149811,0.606658339500427,5.04486656188965,0.118422865867615,0.0,305.838989257812,1.0,21.7467231750488,80.1047210693359
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,7.28307580947876,0.0509193763136864,0.515679061412811,10.0696458816528,0.263350993394852,5.91907739639282,215.087371826172,2.0,11.0543441772461,29.746955871582
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,54.963005065918,0.0488739684224129,0.425906836986542,9.6428279876709,0.242122560739517,4.84204721450806,340.972625732422,1.0,25.0699291229248,143.277725219727
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,64.9758148193359,0.027183685451746,0.216248527169228,0.806765139102936,0.179498538374901,0.406439065933228,420.933258056641,4.0,38.997444152832,125.515182495117
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,83.4986953735352,0.050014603883028,0.307006597518921,4.18799257278442,0.1481723934412,6.89187717437744,410.55322265625,1.0,31.1519298553467,177.081665039062
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,49.1044654846191,0.0335424765944481,0.339877158403397,10.4730195999146,0.265375077724457,1.34365582466125,365.830963134766,2.0,29.4462738037109,104.198211669922
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,7.89921283721924,0.0444735586643219,0.465595871210098,4.01788854598999,0.181707128882408,3.36853718757629,289.420043945312,2.0,19.0015163421631,25.5511302947998
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,39.9805335998535,0.047885574400425,0.436047166585922,16.2056560516357,0.263501137495041,5.6135048866272,254.719192504883,0.0,19.2583446502686,120.563659667969
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,80.3377838134766,0.0527297966182232,0.281295627355576,11.8802833557129,0.196526169776917,7.070472240448,429.345275878906,2.0,32.1167221069336,170.358978271484
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,17.139289855957,0.0627523586153984,0.369088262319565,8.4825496673584,0.19631652534008,7.73908996582031,276.383209228516,3.0,21.9323081970215,47.2133255004883
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,22.7702579498291,0.0281583219766617,0.72658497095108,5.86351633071899,0.279890567064285,3.95652985572815,340.765502929688,1.0,15.4747228622437,65.2750625610352
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,28.4428730010986,0.0353653207421303,0.652766108512878,19.7798004150391,0.35086378455162,5.34013605117798,227.989105224609,1.0,12.9295511245728,103.991851806641
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,57.3744583129883,0.037661474198103,0.335459798574448,18.1134624481201,0.160438537597656,1.72054123878479,349.877502441406,2.0,29.9303092956543,139.506942749023
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,48.6916084289551,0.0330709777772427,0.413069576025009,25.9012088775635,0.181147009134293,11.0746355056763,439.520660400391,1.0,28.2754802703857,96.951805114746
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,37.4021530151367,0.019482085481286,0.337834596633911,20.9890327453613,0.164897680282593,0.0,308.183837890625,0.0,21.5879306793213,121.363128662109
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,45.0244140625,0.0530049987137318,0.338392823934555,11.8632001876831,0.205735564231873,4.37834310531616,220.19677734375,2.0,22.7851371765137,128.94499206543
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,47.9593811035156,0.0215050131082535,0.373046219348907,26.8394298553467,0.107733801007271,2.25221109390259,331.203704833984,0.0,19.8279304504395,144.803268432617
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,65.3238983154297,0.0251538269221783,0.340854078531265,20.3542346954346,0.193016529083252,0.0,347.932861328125,0.0,15.4007577896118,187.748580932617
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,54.5318145751953,0.0631891265511513,0.462030112743378,16.2897186279297,0.294157326221466,12.0646505355835,251.307281494141,1.0,15.5491724014282,155.966384887695
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,57.8522758483887,0.0614843256771564,0.638587474822998,32.5170097351074,0.339341580867767,15.0814237594604,312.602020263672,1.0,11.8427581787109,141.80680847168
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,42.024341583252,0.0264488812536001,0.487146615982056,7.89120864868164,0.335770219564438,1.82679712772369,286.718780517578,1.0,17.8407573699951,138.731918334961
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,35.7327919006348,0.0402972660958767,0.456806927919388,10.0501937866211,0.149195104837418,4.20483827590942,298.732879638672,1.0,21.607551574707,111.409484863281
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,32.1210098266602,0.0385273583233356,0.475043147802353,16.6673450469971,0.28706431388855,6.22979164123535,299.136047363281,0.0,27.7371025085449,90.2468948364258
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,21.7082653045654,0.0367382429540157,0.378663122653961,4.71256256103516,0.258468717336655,1.25178790092468,289.910369873047,3.0,20.9675159454346,62.0686340332031
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,51.5158538818359,0.0675924271345139,0.302698880434036,11.0859889984131,0.192760556936264,3.72269749641418,252.038162231445,3.0,20.656343460083,144.166107177734
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,78.6115646362305,0.0312955565750599,0.237950250506401,2.95457720756531,0.249823182821274,0.49544420838356,435.439147949219,3.0,36.7314796447754,159.193786621094
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,9.97565937042236,0.0254892334342003,0.706711530685425,3.98501563072205,0.111853905022144,1.22979545593262,321.611724853516,1.0,20.6971015930176,30.4832496643066
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,,,,,2.0,23.2051372528076,
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,59.8755569458008,0.0260365083813667,0.479308158159256,31.3204517364502,0.139952003955841,1.36880481243134,376.871215820312,0.0,13.64075756073,158.875381469727
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,59.5418128967285,0.0485896095633507,0.454008400440216,12.1538648605347,0.276288628578186,10.4883127212524,266.937255859375,0.0,17.3999652862549,179.521881103516
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,39.435489654541,0.0215574987232685,0.569150924682617,27.0524406433105,0.24625052511692,1.11517155170441,342.942626953125,1.0,22.4571018218994,100.993934631348
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,57.1098594665527,0.0248169470578432,0.286732971668243,18.0543975830078,0.218197420239449,1.1116464138031,303.052734375,0.0,17.5871715545654,188.448593139648
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,35.3603286743164,0.0459220074117184,0.726159512996674,37.5965995788574,0.384863525629044,17.3174133300781,308.950134277344,1.0,14.5099296569824,87.154312133789
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,55.5696296691895,0.0631368458271027,0.328806936740875,12.2013540267944,0.198836371302605,2.39727377891541,192.244750976562,1.0,18.7267570495605,161.445785522461
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,24.7161979675293,0.0210299808532,0.718996107578278,32.3523826599121,0.317445576190948,0.958390593528748,276.076843261719,1.0,16.2699298858643,76.9798812866211
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,59.7169456481934,0.0427038967609406,0.258839070796967,8.3813304901123,0.221418976783752,2.3396782875061,361.344390869141,3.0,31.3926887512207,132.165496826172
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,47.558235168457,0.0583723708987236,0.425883561372757,20.0972232818604,0.218627825379372,9.70140171051025,258.498748779297,1.0,17.0129642486572,137.645645141602
-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%2C1H3,45.7348442077637,0.0376684926450253,0.282651275396347,6.01880645751953,0.115978896617889,3.43802571296692,558.765014648438,1.0,47.2634124755859,78.8451385498047
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,30.0129833221436,0.0272401683032513,0.401249706745148,1.78263318538666,0.37431925535202,0.423786073923111,334.0341796875,2.0,21.92551612854,80.583625793457
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,32.4507064819336,0.0302660558372736,0.148478701710701,2.6802670955658,0.149769186973572,3.19061279296875,334.803131103516,0.0,20.7479305267334,96.9247436523438
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,42.8293876647949,0.0424008145928383,0.3874451816082,3.00114631652832,0.174585074186325,2.72669887542725,368.536956787109,1.0,24.2747230529785,113.822288513184
-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%29,68.4511489868164,0.0388344116508961,0.237805634737015,2.3094003200531,0.197957754135132,0.560295403003693,412.832824707031,2.0,32.8678932189941,140.712921142578
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,35.3344802856445,0.0228885989636183,0.473349720239639,20.6385879516602,0.20480090379715,0.502375543117523,400.419860839844,1.0,28.6442737579346,79.5783996582031
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,43.5394821166992,0.0376180931925774,0.454501152038574,5.75605058670044,0.198910474777222,3.70945906639099,278.616729736328,1.0,19.3113441467285,128.799575805664
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,14.7574806213379,0.0395261570811272,0.52226310968399,14.144660949707,0.276798814535141,7.39701509475708,338.156585693359,1.0,26.8842735290527,37.650146484375
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,84.3148803710938,0.0366784371435642,0.264708876609802,14.2750616073608,0.431733995676041,0.0,322.997314453125,1.0,19.5181713104248,223.69157409668
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,33.688346862793,0.0277728792279959,0.119644358754158,2.81446504592896,0.12166415899992,1.45069718360901,403.928192138672,0.0,26.9351024627686,83.4018249511719
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,90.2127532958984,0.0240692272782326,0.279885351657867,19.7522754669189,0.212951257824898,6.09429693222046,364.154418945312,0.0,19.1003799438477,247.732147216797
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,26.4446220397949,0.0333093293011189,0.423399031162262,2.1573326587677,0.0979548022150993,1.03797423839569,360.502868652344,1.0,28.7018947601318,72.3324890136719
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,44.0976066589355,0.0374570079147816,0.50793445110321,6.52251815795898,0.222293540835381,4.20453786849976,334.987274169922,1.0,19.4211368560791,126.779724121094
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,29.2027721405029,0.0255886726081371,0.491292715072632,20.0777435302734,0.224844977259636,0.93338143825531,216.436859130859,2.0,15.7383441925049,98.2022399902344
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,63.7266426086426,0.0433244369924068,0.43228867650032,16.144115447998,0.180824369192123,1.22832345962524,324.347045898438,1.0,18.3647575378418,176.190002441406
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,31.1654758453369,0.0325338952243328,0.546405911445618,25.1211452484131,0.195747256278992,3.54654049873352,349.487396240234,1.0,21.6618957519531,78.8076400756836
-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%2Fs1,60.6885681152344,0.0425224825739861,0.229145035147667,4.36575412750244,0.183492049574852,2.9372239112854,475.761108398438,2.0,56.807788848877,105.987861633301
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,125.196197509766,0.0458375923335552,0.293390810489655,8.44734668731689,0.179367944598198,5.24170970916748,305.380523681641,0.0,22.217586517334,302.487945556641
-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,,,,,,,,0.0,40.8294448852539,
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,21.6742515563965,0.0281024798750877,0.243879184126854,2.30090141296387,0.164927110075951,4.86713314056396,317.894348144531,0.0,18.9879302978516,68.1806793212891
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,25.5553798675537,0.0221121571958065,0.405542314052582,14.7993497848511,0.0950225442647934,1.88767981529236,372.346862792969,0.0,22.7951011657715,68.6332626342773
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,19.1890506744385,0.036766305565834,0.545291900634766,13.3707218170166,0.440886080265045,3.24447393417358,223.3935546875,2.0,10.8847579956055,64.9033355712891
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,39.5406150817871,0.0311649292707443,0.535645842552185,14.964747428894,0.324218541383743,4.19584131240845,320.378509521484,0.0,24.6435165405273,109.452667236328
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,54.1451568603516,0.0413384363055229,0.600044727325439,19.3101100921631,0.321850091218948,5.28302764892578,306.226501464844,1.0,14.9363441467285,152.598007202148
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,28.5373134613037,0.0240764394402504,0.643676042556763,32.8861045837402,0.260570973157883,1.3275260925293,267.23828125,1.0,16.2699298858643,89.6471328735352
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,71.7524337768555,0.0434511937201023,0.28859880566597,12.3942012786865,0.23945440351963,2.74863910675049,281.514495849609,2.0,20.9267578125,201.054748535156
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,32.0664749145508,0.0413573570549488,0.469004660844803,10.0837287902832,0.192444369196892,4.40626764297485,326.541656494141,1.0,22.5147228240967,92.1339492797852
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,25.0228500366211,0.051044087857008,0.580548107624054,19.3770885467529,0.307953417301178,13.6455593109131,293.372375488281,1.0,19.3635158538818,67.4361190795898
-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%2C1-2H3,129.373748779297,0.031895786523819,0.268412441015244,2.01039361953735,0.182991549372673,4.90593862533569,549.183837890625,2.0,46.1426887512207,217.282943725586
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,33.4780349731445,0.0599197149276733,0.595431268215179,20.5012626647949,0.35981348156929,13.7227153778076,229.610961914062,0.0,15.3627576828003,110.788276672363
-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,63.3317985534668,0.0338126122951508,0.336263597011566,11.3959226608276,0.184024453163147,3.40742516517639,531.372253417969,1.0,44.5386161804199,108.486053466797
-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%2C9H2,86.3472213745117,0.0407959446310997,0.237717106938362,0.245047137141228,0.280326962471008,4.95055723190308,468.658386230469,4.0,38.1946868896484,177.177322387695
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,34.6768646240234,0.0259756408631802,0.250435680150986,5.7887601852417,0.140902906656265,4.08023262023926,338.964141845703,0.0,17.2279300689697,102.302459716797
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,19.8475074768066,0.0430123209953308,0.51909738779068,13.2606239318848,0.177729547023773,4.02217197418213,265.288391113281,2.0,14.9431371688843,65.2374725341797
-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%2C1-4H3,39.7816314697266,0.0467891730368137,0.209955886006355,2.46347379684448,0.0740679726004601,0.335424661636353,554.107177734375,2.0,44.2842407226562,66.0532379150391
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,73.7755432128906,0.0447613559663296,0.4180548787117,19.7158851623535,0.210457667708397,9.54403591156006,339.276336669922,1.0,19.1599655151367,190.912063598633
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,29.6940269470215,0.0321821495890617,0.139904662966728,4.71219968795776,0.140554934740067,2.75489544868469,329.796234130859,0.0,20.7479305267334,90.0374908447266
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,25.0228500366211,0.051044087857008,0.580548107624054,19.3770885467529,0.307953417301178,13.6455593109131,293.372375488281,1.0,19.3635158538818,67.4361190795898
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,,,,,,1.0,24.6883087158203,
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,42.338752746582,0.0512319803237915,0.517098367214203,15.7719478607178,0.277611494064331,6.06763887405396,288.925415039062,2.0,13.1831369400024,107.177619934082
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,21.6233043670654,0.0241189952939749,0.1672582924366,0.689066231250763,0.136309921741486,0.955899119377136,356.626007080078,0.0,23.4151020050049,60.632999420166
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,89.078369140625,0.052328921854496,0.366105407476425,17.2763233184814,0.222823843359947,7.64044570922852,240.222503662109,0.0,19.1911716461182,234.275360107422
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,35.9062805175781,0.0326913818717003,0.453236699104309,3.99132776260376,0.200786650180817,2.8649685382843,376.524505615234,1.0,25.6083087921143,93.1830062866211
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,57.512035369873,0.0349762625992298,0.204458981752396,1.7759416103363,0.169215217232704,2.79915642738342,490.824493408203,4.0,45.1846199035645,99.0786437988281
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,35.9460601806641,0.0617704652249813,0.5,31.2637557983398,0.268515735864639,5.86045360565186,162.289794921875,2.0,8.81358623504639,125.08447265625
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,19.2416839599609,0.0331518985331059,0.507873058319092,23.1852283477783,0.236114040017128,6.13343667984009,312.230865478516,1.0,27.7371025085449,53.7653732299805
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,86.2413787841797,0.0230354517698288,0.252347499132156,18.0963649749756,0.248479709029198,1.4534695148468,364.336364746094,0.0,18.1111717224121,236.708114624023
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,79.8698272705078,0.0362776294350624,0.397027879953384,7.84629583358765,0.169525042176247,1.11424887180328,354.898895263672,1.0,19.877965927124,213.178649902344
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,29.1032829284668,0.0594929344952106,0.601848840713501,22.744743347168,0.557863891124725,26.6320762634277,213.54475402832,0.0,8.75596523284912,97.310791015625
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,72.0502777099609,0.0554972514510155,0.4108926653862,11.1985807418823,0.248917564749718,5.3689022064209,295.251495361328,1.0,19.4379653930664,184.631149291992
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,27.6531372070312,0.0319668352603912,0.404318630695343,9.19310474395752,0.144845172762871,3.31642150878906,478.581024169922,1.0,34.0362396240234,55.1608352661133
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,48.5002708435059,0.0366924144327641,0.46796640753746,13.4737501144409,0.260540932416916,5.28531169891357,366.775604248047,1.0,24.2171020507812,116.628211975098
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,19.45676612854,0.0330600030720234,0.338333487510681,7.68281745910645,0.121206320822239,2.79126667976379,502.463592529297,1.0,43.3169975280762,37.0484085083008
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,99.6921691894531,0.0347630456089973,0.336067259311676,4.57484912872314,0.137271896004677,0.90225636959076,449.811218261719,0.0,30.6271362304688,215.120803833008
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,43.6179656982422,0.0306193716824055,0.565056145191193,15.882960319519,0.317084610462189,3.44414949417114,299.246368408203,1.0,18.0299301147461,128.964462280273
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,32.0857315063477,0.0327785462141037,0.662882149219513,34.6932411193848,0.237474218010902,4.1712121963501,305.246215820312,1.0,15.4747228622437,89.7294158935547
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,60.7858734130859,0.0235169623047113,0.248176291584969,16.6716346740723,0.183937773108482,0.832981705665588,310.935607910156,0.0,19.3271713256836,195.493453979492
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,89.4465942382812,0.0113572971895337,0.333333343267441,26.6050891876221,0.640204966068268,9.50305080413818,323.276489257812,0.0,18.4767932891846,276.687591552734
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,56.3058052062988,0.0497993677854538,0.385570347309113,15.4387311935425,0.247555032372475,0.0467116311192513,191.702117919922,2.0,11.7823791503906,198.58659362793
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,17.6855354309082,0.0354739800095558,0.490729004144669,5.67401456832886,0.161214843392372,3.24185991287231,308.036071777344,2.0,21.1303081512451,53.1098175048828
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,14.0131425857544,0.0280525255948305,0.487777382135391,7.65720081329346,0.178148671984673,2.77841448783875,333.736755371094,1.0,27.8490676879883,40.1022987365723
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,45.4569854736328,0.0521653667092323,0.326055943965912,11.2264156341553,0.198689684271812,3.41524338722229,236.977630615234,1.0,21.8203449249268,130.41911315918
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,55.0062561035156,0.0407510288059711,0.398723244667053,14.3302431106567,0.248984649777412,3.25525784492493,288.157135009766,2.0,23.4963436126709,156.58837890625
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,25.1154079437256,0.0275213308632374,0.134284555912018,1.68922734260559,0.142807096242905,2.18615651130676,340.706634521484,0.0,23.841516494751,73.7156372070312
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,27.7352123260498,0.0349145494401455,0.385390371084213,0.713406205177307,0.352478742599487,2.91535019874573,331.675109863281,2.0,21.92551612854,73.7582092285156
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,43.9686698913574,0.0266097094863653,0.377485722303391,4.63340711593628,0.308752775192261,2.26239705085754,378.423919677734,2.0,26.3526878356934,98.1929168701172
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,94.7326354980469,0.0265827998518944,0.203294321894646,9.14176559448242,0.203030183911324,1.48132598400116,395.683166503906,0.0,18.6351718902588,239.415374755859
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,69.0511245727539,0.0213095713406801,0.464115828275681,34.4360733032227,0.147976875305176,3.67947173118591,389.617736816406,0.0,15.3807582855225,177.227874755859
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,36.5166091918945,0.0358362533152103,0.470096230506897,19.8675060272217,0.255195647478104,1.5409072637558,262.305603027344,2.0,18.8895511627197,110.15975189209
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,19.0161647796631,0.0402603559195995,0.838823616504669,23.5781898498535,0.210752800107002,6.21948623657227,247.771881103516,1.0,11.8427581787109,68.9289855957031
-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%2C1-2H3,116.173728942871,0.0317002199590206,0.19098873436451,1.92545640468597,0.179609343409538,0.745598316192627,581.342956542969,4.0,46.0374450683594,171.690811157227
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,75.7834854125977,0.0515567176043987,0.311341047286987,4.82345151901245,0.289427250623703,1.69299006462097,333.860107421875,3.0,23.2115516662598,166.051177978516
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,99.937515258789,0.024308105930686,0.167289659380913,1.96762263774872,0.197788462042809,0.335889756679535,393.03515625,7.0,31.7538948059082,190.350875854492
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,69.4797668457031,0.032912615686655,0.278384417295456,5.39500617980957,0.385559141635895,0.0,269.852081298828,1.0,18.9819641113281,206.773574829102
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,83.5192260742188,0.0535485669970512,0.352715224027634,8.5884141921997,0.224617183208466,6.50937986373901,287.569915771484,2.0,21.9159641265869,223.20573425293
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,7.61707735061646,0.0409487634897232,0.741925239562988,16.3449230194092,0.265783756971359,4.78606081008911,220.292633056641,1.0,12.3811368942261,31.4335651397705
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,51.3816680908203,0.039769995957613,0.560090601444244,19.5715637207031,0.338468432426453,7.2180609703064,297.286468505859,0.0,19.9695510864258,145.328369140625
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,58.3013229370117,0.0459671840071678,0.360040187835693,11.9556226730347,0.219104617834091,1.7691707611084,269.527648925781,1.0,19.1667575836182,175.365478515625
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,12.7765703201294,0.071058876812458,0.545916140079498,15.0340185165405,0.290357887744904,7.9135193824768,189.907440185547,2.0,10.0895509719849,48.1557655334473
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,45.7580718994141,0.0385176725685596,0.453823357820511,9.51233959197998,0.24506214261055,4.7653021812439,373.714141845703,1.0,30.8306884765625,110.494758605957
-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%2C1-2H3,65.3693695068359,0.0308236852288246,0.216476455330849,0.99256557226181,0.198368266224861,1.07924568653107,412.127471923828,4.0,37.6638603210449,123.037406921387
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,61.2764015197754,0.0273438170552254,0.186916083097458,0.888967394828796,0.299379050731659,0.725660681724548,536.801330566406,4.0,45.9614105224609,102.614547729492
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,44.293342590332,0.0326347015798092,0.467953950166702,2.86526155471802,0.102309085428715,0.579146921634674,427.815826416016,0.0,27.7371025085449,102.072792053223
-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%29,115.136528015137,0.0357423238456249,0.294774770736694,10.342456817627,0.19381158053875,4.28322172164917,397.417633056641,3.0,29.869930267334,242.417892456055
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,21.7754154205322,0.030631897971034,0.522183895111084,10.9656438827515,0.167834520339966,3.66828918457031,331.778198242188,1.0,22.5147228240967,61.7255859375
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,38.7040367126465,0.0214879363775253,0.421117931604385,27.6873455047607,0.121619291603565,2.97834777832031,288.663757324219,0.0,16.7343444824219,134.080001831055
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,17.3858661651611,0.0230157356709242,0.662963390350342,5.41868734359741,0.115164667367935,0.0,347.827758789062,1.0,25.550687789917,48.836540222168
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,39.0750770568848,0.0586295090615749,0.471571564674377,18.6944980621338,0.16896003484726,6.86249446868896,302.429046630859,2.0,14.1479301452637,102.454109191895
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,100.516418457031,0.0410046577453613,0.38908514380455,10.925573348999,0.236822351813316,9.02155017852783,341.582305908203,0.0,19.4371719360352,246.510818481445
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,42.3197555541992,0.052942905575037,0.314166814088821,8.45502281188965,0.191778019070625,3.22007465362549,239.703353881836,1.0,21.8203449249268,123.376609802246
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,39.2824440002441,0.0240048803389072,0.330121904611588,19.484676361084,0.144771233201027,1.60715961456299,390.973754882812,1.0,37.5562400817871,87.2950134277344
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,55.4785003662109,0.0316893942654133,0.254671931266785,11.4956359863281,0.254047274589539,1.67778337001801,330.674713134766,0.0,16.5979652404785,167.773635864258
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,33.5235366821289,0.0429968163371086,0.527730345726013,11.2418117523193,0.296375304460526,5.88111686706543,305.359771728516,1.0,21.1235160827637,96.7475051879883
-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,,,,,,,,4.0,60.9994812011719,
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,43.4535140991211,0.0424435660243034,0.398590117692947,10.8120317459106,0.126062422990799,3.52220273017883,336.531341552734,1.0,26.4611377716064,119.490379333496
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,19.4695491790771,0.0340378507971764,0.502277791500092,19.6602993011475,0.179938569664955,4.14381456375122,348.117980957031,1.0,24.7554817199707,50.2751045227051
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,70.8231887817383,0.0292602945119143,0.476484477519989,36.1017227172852,0.231378927826881,11.6038112640381,378.625305175781,0.0,12.3071718215942,187.053497314453
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,47.0814208984375,0.0379230566322803,0.332659155130386,11.2737684249878,0.201584324240685,1.46270227432251,272.369079589844,1.0,24.9139308929443,128.287857055664
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,69.2279815673828,0.0423486791551113,0.311620384454727,9.39819526672363,0.190625265240669,2.52177858352661,266.574157714844,1.0,24.2035503387451,185.704040527344
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,77.2923278808594,0.0503315255045891,0.269535571336746,5.18134498596191,0.225494459271431,0.255293875932693,314.104888916016,1.0,31.953929901123,178.694564819336
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,36.6291580200195,0.0371119193732738,0.604933142662048,13.920069694519,0.138233885169029,0.986830174922943,309.133148193359,0.0,20.216344833374,110.28092956543
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,33.21826171875,0.0421718917787075,0.507396936416626,10.8195085525513,0.208197668194771,4.76235485076904,315.814971923828,1.0,19.4211368560791,98.5299987792969
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,60.9608688354492,0.0527470149099827,0.262844502925873,9.22963809967041,0.215590640902519,1.86450958251953,245.628494262695,2.0,22.6223430633545,153.065368652344
-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%29,57.4973983764648,0.0413592047989368,0.262967467308044,6.04363536834717,0.228908434510231,1.2094087600708,418.236236572266,2.0,35.159481048584,115.102043151855
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,41.382942199707,0.0411188639700413,0.384555906057358,8.0075569152832,0.202815592288971,0.612314581871033,272.587951660156,2.0,21.9831371307373,122.174240112305
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,58.354133605957,0.0425904616713524,0.284440249204636,1.59580540657043,0.267242729663849,1.66407573223114,362.532867431641,3.0,25.8787231445312,136.161926269531
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,96.4364166259766,0.0377140156924725,0.389370679855347,18.3741989135742,0.198769107460976,8.63265895843506,355.736145019531,1.0,20.6731719970703,239.34049987793
-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,,,,,,,,2.0,40.8579635620117,
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,22.7351722717285,0.0317544117569923,0.679154396057129,14.1219396591187,0.245661273598671,5.55952453613281,311.712585449219,1.0,15.4747228622437,68.3752288818359
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,65.3834838867188,0.0423407293856144,0.39520263671875,19.2459163665771,0.202089697122574,6.65415477752686,304.141632080078,1.0,19.1599655151367,185.306060791016
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,68.1888732910156,0.0265775099396706,0.273102194070816,19.9782543182373,0.208355635404587,6.04140853881836,366.407592773438,0.0,20.680757522583,186.101135253906
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,104.869972229004,0.0230548549443483,0.38729339838028,17.2283554077148,0.212869361042976,0.241000354290009,369.416015625,1.0,24.7559642791748,253.370315551758
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,26.825532913208,0.0239615309983492,0.436604499816895,19.2726993560791,0.188902601599693,0.421791970729828,390.697723388672,1.0,31.7378597259521,61.6905860900879
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,55.7161102294922,0.0690983608365059,0.304292470216751,7.8253116607666,0.185684844851494,3.55729341506958,214.93830871582,2.0,19.6915512084961,157.442352294922
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,32.2531929016113,0.0610461756587029,0.662332355976105,24.9173278808594,0.364921301603317,9.12227153778076,197.137496948242,1.0,8.74917221069336,124.167266845703
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,60.4167976379395,0.0387006029486656,0.307228475809097,10.2631845474243,0.252720803022385,1.85976850986481,336.473846435547,2.0,24.9139308929443,145.241012573242
-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%2Fs1,48.8462982177734,0.0383136160671711,0.293146342039108,5.77714443206787,0.160423412919044,5.34818410873413,538.055725097656,1.0,58.6729621887207,82.6361236572266
-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,,,,,,,,0.0,31.6251010894775,
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,13.0162563323975,0.0548261478543282,0.349363148212433,6.57505083084106,0.129669025540352,1.90471351146698,315.181945800781,3.0,23.8618946075439,36.9628028869629
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,124.904182434082,0.00280094076879323,0.183313235640526,9.89004611968994,0.289203733205795,0.600274443626404,356.069427490234,0.0,20.1200008392334,350.786041259766
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,64.4463195800781,0.0359554179012775,0.3036068379879,1.91084957122803,0.285148501396179,0.699467778205872,399.319305419922,2.0,28.9655151367188,144.480041503906
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,28.6373844146729,0.053351067006588,0.697343468666077,25.0826110839844,0.371335417032242,12.03453540802,205.583267211914,1.0,9.83596515655518,104.530921936035
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,23.6588001251221,0.0399861261248589,0.16666667163372,2.26430296897888,0.16666667163372,5.40515375137329,259.056243896484,0.0,14.5607576370239,91.3268814086914
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,117.439880371094,0.03779636323452,0.518916308879852,12.827431678772,0.316302448511124,12.4271297454834,349.909973144531,0.0,22.512378692627,283.727142333984
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,94.6649932861328,0.0418331325054169,0.33417209982872,13.1522750854492,0.224007546901703,5.1003885269165,434.345550537109,1.0,30.3499298095703,199.840255737305
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,63.2571182250977,0.0233122315257788,0.375631362199783,4.85668992996216,0.310881644487381,1.51540529727936,432.605651855469,2.0,26.3526878356934,127.037422180176
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,16.5948791503906,0.0212308038026094,0.32842031121254,5.92094326019287,0.0535108782351017,1.14707338809967,359.635192871094,0.0,28.9822731018066,46.1436462402344
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,72.3674468994141,0.0448146685957909,0.199860855937004,2.55562281608582,0.186783105134964,0.769504010677338,305.581024169922,5.0,29.2427234649658,161.861404418945
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,29.2802925109863,0.0323540382087231,0.406344592571259,14.1181240081787,0.317272663116455,1.18735778331757,228.835678100586,2.0,20.1655158996582,88.8733444213867
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,25.4440002441406,0.0295026339590549,0.643463611602783,11.6181221008301,0.347709894180298,6.26133298873901,306.307159423828,1.0,20.6971015930176,74.3172378540039
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,15.9323682785034,0.0489942207932472,0.607556700706482,19.655668258667,0.322004318237305,14.4035053253174,302.482757568359,1.0,20.6971015930176,41.9752769470215
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,15.706995010376,0.0337019748985767,0.507239401340485,4.75260305404663,0.414494305849075,3.18060994148254,224.432434082031,2.0,13.978343963623,55.8619918823242
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,34.7847900390625,0.0188737437129021,0.718521237373352,34.1317329406738,0.317218124866486,0.468875855207443,286.712951660156,1.0,16.2699298858643,104.078872680664
-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,,,,,,,,6.0,36.5766868591309,
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,77.112548828125,0.0364925637841225,0.320595443248749,3.49686431884766,0.298031270503998,2.24944353103638,359.854797363281,2.0,23.0555515289307,187.451263427734
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,12.0804452896118,0.0397859290242195,0.525565028190613,8.51650524139404,0.278763711452484,7.48652458190918,329.424987792969,1.0,26.8842735290527,32.4319763183594
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,31.1413516998291,0.0240117143839598,0.377928704023361,16.6610946655273,0.163515761494637,0.550231456756592,469.300933837891,1.0,37.9250335693359,60.6587219238281
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,35.1823463439941,0.0378063805401325,0.444610953330994,15.7388849258423,0.268674403429031,5.93174076080322,330.212127685547,0.0,30.8306884765625,90.7488555908203
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,69.4569931030273,0.0319301560521126,0.278834581375122,19.444522857666,0.122726194560528,0.439991354942322,391.355407714844,0.0,24.0211372375488,177.478057861328
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,116.036407470703,0.0376535765826702,0.477038651704788,10.5695343017578,0.29011145234108,3.65176200866699,312.629943847656,1.0,26.9223785400391,283.552276611328
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,68.4143981933594,0.0364998318254948,0.274702072143555,5.7039041519165,0.380970895290375,0.0,285.712646484375,1.0,18.9819641113281,201.383026123047
-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%2C1-2H3,106.236106872559,0.0220052599906921,0.328552484512329,4.36026954650879,0.200098872184753,1.58914828300476,455.535003662109,0.0,31.8115158081055,222.834930419922
-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,,,,,,,,2.0,30.6483097076416,
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,9.2614107131958,0.0686368569731712,0.5,7.56927490234375,0.179841175675392,4.78210306167603,208.18896484375,2.0,11.0543441772461,37.6696586608887
-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%2C1-2H3,224.564651489258,0.0304710827767849,0.235388368368149,7.1795482635498,0.143682554364204,1.97705948352814,520.901794433594,0.0,44.7255172729492,364.325500488281
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,33.7969703674316,0.0209254771471024,0.486536622047424,23.4125423431396,0.162756025791168,0.030710743740201,278.219696044922,0.0,17.6575508117676,121.475830078125
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,64.9751281738281,0.0262156017124653,0.421857237815857,22.8987598419189,0.254720419645309,2.83575749397278,296.308807373047,1.0,21.3607578277588,185.330993652344
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,92.8363647460938,0.0461459383368492,0.384534329175949,31.9054126739502,0.531400680541992,29.078592300415,387.357543945312,0.0,10.7267932891846,239.665817260742
-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%29,63.9511375427246,0.0428288653492928,0.249498307704926,7.90123653411865,0.217183887958527,0.901578545570374,400.904815673828,3.0,33.8326873779297,128.393264770508
-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%2C1-2H3,158.156021118164,0.0361914448440075,0.203916251659393,0.383282005786896,0.197927236557007,1.25753450393677,597.795532226562,3.0,39.7507247924805,251.577392578125
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,39.6302642822266,0.039960939437151,0.359585016965866,7.47700071334839,0.192894145846367,0.727951288223267,300.666839599609,2.0,25.0767230987549,109.938613891602
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,20.5032749176025,0.0497242324054241,0.731956720352173,34.3113594055176,0.388215303421021,16.9529438018799,259.865051269531,1.0,14.5099296569824,58.5122108459473
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,64.6903228759766,0.021056579425931,0.287921130657196,11.1920623779297,0.0693169757723808,0.0736048072576523,480.528778076172,0.0,31.8822746276855,134.623199462891
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,18.7512359619141,0.0442636981606483,0.643164932727814,17.5788917541504,0.203332528471947,5.73062038421631,222.030624389648,1.0,13.2339649200439,75.1967010498047
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,10.0696420669556,0.0374742075800896,0.59903472661972,13.5145606994629,0.214601278305054,4.99903297424316,279.971435546875,1.0,18.5683097839355,33.284553527832
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,51.70458984375,0.018677981570363,0.336679548025131,22.1470375061035,0.192337721586227,0.0,281.14892578125,0.0,15.1539649963379,183.904647827148
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,40.3020172119141,0.0392426438629627,0.49431374669075,25.0016288757324,0.298709332942963,6.40982055664062,303.633117675781,0.0,24.6435165405273,107.280380249023
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,116.982833862305,0.0368741899728775,0.259337365627289,8.65596294403076,0.158669963479042,2.18328499794006,339.327331542969,1.0,26.240758895874,260.786590576172
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,92.7538223266602,0.04470569267869,0.396290302276611,11.1504669189453,0.242146223783493,3.36940860748291,274.871063232422,1.0,20.5823783874512,244.651397705078
-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%29,86.8162002563477,0.0287960413843393,0.359549582004547,12.4308309555054,0.226403653621674,3.74135875701904,341.560668945312,2.0,28.1031360626221,213.059616088867
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,18.4588394165039,0.041199266910553,0.561690390110016,17.7079086303711,0.297695219516754,8.70620059967041,338.389739990234,1.0,23.7906875610352,46.2440719604492
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,52.6393585205078,0.0330740921199322,0.342278242111206,14.2803745269775,0.224318832159042,1.43912303447723,286.241607666016,2.0,26.2983436584473,145.666564941406
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,61.4950866699219,0.0226983167231083,0.321488827466965,22.7422122955322,0.183834508061409,0.965484976768494,307.543090820312,0.0,17.5871715545654,199.955993652344
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,33.8533325195312,0.0313174054026604,0.379638344049454,19.8579406738281,0.136003583669662,3.15309453010559,471.961151123047,1.0,37.129825592041,64.5724945068359
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,67.3694610595703,0.0443194806575775,0.395281612873077,16.4354705810547,0.205633968114853,7.58568668365479,270.873870849609,1.0,18.5261726379395,191.404571533203
-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,,,,,,,,5.0,58.901481628418,
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,62.2904434204102,0.0401671379804611,0.38914880156517,5.24203014373779,0.103620365262032,0.293284863233566,399.3193359375,0.0,28.5899295806885,150.901107788086
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,44.7068824768066,0.0390993431210518,0.330033451318741,3.43062686920166,0.11857133358717,2.73320841789246,457.598083496094,1.0,35.6910667419434,91.3330078125
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,104.887397766113,0.0307382997125387,0.409644156694412,11.3045482635498,0.250082403421402,7.44099092483521,307.777160644531,0.0,21.4155864715576,287.262542724609
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,55.0200729370117,0.0291115045547485,0.253748625516891,3.07125115394592,0.218229219317436,0.899054944515228,299.227752685547,4.0,23.5295162200928,135.046157836914
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,44.6221580505371,0.0421034768223763,0.361336678266525,10.7123670578003,0.230767548084259,5.49303483963013,221.652618408203,2.0,22.4163436889648,128.814346313477
-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%29,66.7371139526367,0.0347689352929592,0.212690114974976,2.78629970550537,0.227494657039642,1.49526965618134,312.986083984375,5.0,35.9682731628418,150.368194580078
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,25.3563003540039,0.0321513563394547,0.333715349435806,13.6475067138672,0.222106233239174,2.26312112808228,377.934509277344,2.0,30.4110660552979,59.9630889892578
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,65.9949340820312,0.0306878555566072,0.333333343267441,22.7199974060059,0.712559044361115,14.745135307312,264.560455322266,0.0,8.96679306030273,231.355255126953
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,55.4733390808105,0.0506635122001171,0.315648287534714,8.6477108001709,0.191249772906303,6.9089560508728,331.061614990234,2.0,32.0658950805664,122.778114318848
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,43.1252555847168,0.0339127220213413,0.465333878993988,30.6585636138916,0.277167707681656,4.06191253662109,262.253082275391,1.0,19.8475513458252,131.424072265625
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,36.6144027709961,0.0198096074163914,0.230910569429398,6.71648645401001,0.106442138552666,2.22520875930786,375.793884277344,0.0,25.6951026916504,97.432144165039
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,55.9911918640137,0.0591647326946259,0.379434138536453,14.9120779037476,0.241596788167953,4.24896955490112,260.602600097656,2.0,18.8895511627197,158.412490844727
-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,,,,,,,,6.0,35.6118965148926,
-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%2C1-2H3,117.200561523438,0.0389752425253391,0.190817102789879,1.26618134975433,0.179461821913719,1.08361577987671,553.610046386719,4.0,46.0374450683594,176.154922485352
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,15.0968236923218,0.0442416183650494,0.471505552530289,4.8187837600708,0.193905726075172,4.43972778320312,285.568389892578,2.0,15.9079303741455,48.799243927002
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,27.9216289520264,0.0332465097308159,0.546760857105255,9.93582057952881,0.175126060843468,5.09837770462036,310.315521240234,1.0,19.4211368560791,85.0005340576172
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,69.7170562744141,0.00874211173504591,0.25,16.0765762329102,0.5,2.35864877700806,258.532135009766,0.0,12.2399997711182,258.532135009766
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,39.3795623779297,0.0305837709456682,0.108760438859463,0.738799750804901,0.103349797427654,2.10340452194214,424.325988769531,0.0,30.0286884307861,92.8049697875977
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,37.6603698730469,0.0425911173224449,0.57377564907074,24.6414413452148,0.347007542848587,7.30804443359375,260.912536621094,0.0,18.4563446044922,115.906997680664
-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%2C14H2,107.389022827148,0.059139434248209,0.233461573719978,8.74971675872803,0.195346176624298,3.60616040229797,369.442535400391,2.0,33.7207221984863,208.318069458008
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,43.0353813171387,0.023493941873312,0.291741669178009,11.5165481567383,0.0682657137513161,0.687130689620972,431.732574462891,0.0,31.8822746276855,99.6806411743164
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,38.2185134887695,0.0427451245486736,0.361556887626648,13.1798143386841,0.265050649642944,0.241729080677032,244.090911865234,3.0,19.6339302062988,110.268020629883
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,94.7537841796875,0.0405863896012306,0.398048311471939,10.5084390640259,0.242370620369911,3.01329493522644,295.845794677734,1.0,22.6911716461182,248.336166381836
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,55.1248168945312,0.0437028296291828,0.532572686672211,11.2465467453003,0.218528717756271,6.53597736358643,336.647674560547,1.0,18.7107582092285,154.0810546875
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,63.5803642272949,0.0117880180478096,0.25,13.8313856124878,0.354643374681473,0.0,272.488403320312,0.0,13.5735864639282,233.332366943359
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,36.4612007141113,0.0313186161220074,0.475317060947418,3.27582287788391,0.107782803475857,1.35671019554138,379.294586181641,1.0,25.6083087921143,94.4134674072266
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,54.5711631774902,0.0426542013883591,0.326332598924637,11.1151247024536,0.305621832609177,2.82574987411499,292.575042724609,2.0,22.1719303131104,143.15544128418
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,85.1322860717773,0.0509436875581741,0.298063278198242,13.9635887145996,0.417248457670212,5.10441923141479,332.659912109375,1.0,19.8869647979736,217.317687988281
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,57.2023277282715,0.0490653477609158,0.534971296787262,15.3115520477295,0.325246334075928,12.1741352081299,262.550231933594,0.0,16.8759651184082,174.077850341797
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,66.2888641357422,0.0299533382058144,0.154963120818138,7.37342548370361,0.0855061486363411,1.98993289470673,506.085083007812,0.0,29.60227394104,130.983627319336
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,33.042781829834,0.0298436339944601,0.35540983080864,4.66608905792236,0.3285813331604,1.47768187522888,316.002838134766,2.0,26.7791023254395,87.5139389038086
-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%2C1-3H3,95.839210510254,0.0352512784302235,0.265791296958923,3.61818957328796,0.128366842865944,2.05077791213989,491.839813232422,1.0,43.5262756347656,173.419998168945
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,23.205322265625,0.0297798942774534,0.432473361492157,3.02982211112976,0.353728055953979,2.65870046615601,289.075775146484,2.0,20.1655158996582,65.6405258178711
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,57.5984573364258,0.0615954324603081,0.392114788293839,11.2898206710815,0.238836407661438,5.50017595291138,210.12028503418,0.0,17.6779651641846,172.759689331055
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,44.0701484680176,0.0482330359518528,0.494645655155182,8.95963764190674,0.179773390293121,6.23188924789429,339.009582519531,1.0,19.4211368560791,123.403327941895
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,20.8575115203857,0.0270174331963062,0.58131068944931,11.9693145751953,0.311669677495956,3.46117544174194,314.143646240234,1.0,23.7906875610352,60.3098640441895
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,27.7891502380371,0.0531089715659618,0.466913968324661,23.9555511474609,0.168452322483063,3.43211603164673,293.909423828125,2.0,14.1479301452637,76.3610534667969
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,51.4672470092773,0.0263621006160975,0.258083432912827,8.92280673980713,0.200389608740807,0.857069671154022,319.719207763672,4.0,28.7855167388916,129.893646240234
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,81.245491027832,0.0384701415896416,0.454972088336945,21.3791961669922,0.232139989733696,10.3447933197021,321.521850585938,1.0,20.1491718292236,220.46907043457
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,33.5867614746094,0.0592471621930599,0.472192406654358,14.8863859176636,0.250268638134003,11.4936809539795,273.217010498047,2.0,23.316722869873,88.9508209228516
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,59.5121383666992,0.0443972088396549,0.5,40.5810012817383,0.500762104988098,26.362642288208,324.193969726562,0.0,7.45358610153198,183.569549560547
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,36.3682479858398,0.0232235174626112,0.355240732431412,13.2494096755981,0.0853804126381874,2.01156091690063,390.587005615234,0.0,25.6951026916504,93.1117630004883
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,29.2745113372803,0.0407577492296696,0.487601637840271,19.2603549957275,0.259353280067444,7.06277132034302,308.795349121094,2.0,22.4638957977295,77.5905227661133
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,63.4699668884277,0.028605617582798,0.365022003650665,17.1284503936768,0.224032253026962,1.55001270771027,281.102111816406,0.0,16.4881725311279,193.490325927734
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,30.6632843017578,0.0192407369613647,0.644374489784241,25.1409454345703,0.290758311748505,0.438909947872162,293.686492919922,1.0,19.3635158538818,92.1642684936523
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,41.3253211975098,0.0409817174077034,0.246498793363571,2.35872197151184,0.115472048521042,0.174309119582176,391.571411132812,1.0,31.9031028747559,90.7352447509766
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,44.3268928527832,0.023477939888835,0.35413259267807,16.1768112182617,0.153220057487488,0.43367075920105,533.282104492188,1.0,41.0186195373535,76.5626754760742
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,4.7350025177002,0.0233612153679132,0.187427252531052,1.26728188991547,0.0759071484208107,1.17545509338379,314.985321044922,0.0,19.8951015472412,15.0324554443359
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,95.7854690551758,0.0176502279937267,0.208334013819695,11.7775201797485,0.28050097823143,0.0,361.018646240234,0.0,23.7071723937988,265.320007324219
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,83.1749801635742,0.0374115481972694,0.217999920248985,7.17069053649902,0.204176470637321,1.5410578250885,388.616424560547,4.0,29.5943088531494,163.383804321289
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,107.890419006348,0.0402574241161346,0.311814188957214,12.6452827453613,0.210690677165985,4.63153028488159,426.930633544922,2.0,31.406343460083,218.14518737793
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,20.4790649414062,0.0218785889446735,0.493609577417374,20.2708282470703,0.230346888303757,0.0,299.901672363281,1.0,29.0706882476807,60.0615081787109
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,28.2429008483887,0.0530203767120838,0.526972889900208,11.5163097381592,0.216230019927025,6.46722555160522,274.155914306641,1.0,16.3275508880615,95.4121017456055
\ No newline at end of file
+SMILES,WNSA-1,apol,RNCG,THSA,nHBAcc
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,30.7808132171631,34.8890686035156,0.374400407075882,415.839172363281,1.0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,49.9266738891602,22.9343433380127,0.123182572424412,346.175689697266,0.0
+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,261.600921630859,42.3431358337402,0.277961194515228,566.261413574219,1.0
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,37.3418731689453,28.4654808044434,0.278719544410706,416.723205566406,0.0
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,84.3120498657227,19.9619655609131,0.364716380834579,276.916015625,1.0
+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%29,75.1693420410156,33.7275161743164,0.204258933663368,285.986694335938,5.0
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,40.997989654541,23.3099308013916,0.461772978305817,313.115966796875,0.0
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,48.4992065429688,24.9139308929443,0.315129160881042,257.732574462891,1.0
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,15.9708814620972,19.3635158538818,0.653121173381805,257.244110107422,1.0
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,56.7205505371094,18.63596534729,0.495194613933563,288.567718505859,1.0
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,116.507186889648,33.5879287719727,0.0934474021196365,492.542663574219,0.0
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,19.1430568695068,16.3275508880615,0.607515275478363,268.786407470703,1.0
+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%2C6-7H2,40.3033142089844,22.3519306182861,0.401069730520248,301.719757080078,1.0
+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%2C1-3H3,91.9593048095703,66.9289245605469,0.143050521612167,600.748046875,7.0
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,44.7119293212891,24.9139308929443,0.325333058834076,311.000122070312,1.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,92.8682174682617,16.6000003814697,0.16666667163372,304.742858886719,0.0
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,46.4765548706055,17.1643447875977,0.308400213718414,200.323226928711,1.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,53.9133453369141,43.2050323486328,0.3845494389534,515.448547363281,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,48.9898719787598,16.164758682251,0.400645881891251,187.46826171875,0.0
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,78.3917388916016,21.9159641265869,0.340445816516876,289.961151123047,2.0
+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%2C9H2,212.330337524414,48.9206886291504,0.168771281838417,403.769226074219,4.0
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,36.1303596496582,8.13358592987061,0.624770998954773,196.978286743164,1.0
+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%29,80.6147079467773,19.9619655609131,0.214274138212204,120.170959472656,5.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,65.8949584960938,28.5899295806885,0.412481009960175,362.033599853516,0.0
+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%2C1-5H3,43.606029510498,46.5249977111816,0.186859801411629,572.242980957031,5.0
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,36.490406036377,26.4035167694092,0.424511551856995,316.283905029297,1.0
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,21.6050415039062,22.4571018218994,0.527802407741547,276.327728271484,1.0
+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%29,75.4463424682617,47.5338249206543,0.238273590803146,591.615112304688,2.0
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,31.5881824493408,16.091136932373,0.475564211606979,348.809020996094,0.0
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,36.366382598877,28.1126880645752,0.339177906513214,359.039306640625,2.0
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,19.8469581604004,34.4694442749023,0.332225292921066,358.42529296875,2.0
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,103.787696838379,28.3703441619873,0.332711577415466,349.398040771484,0.0
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,17.7479629516602,16.2699298858643,0.64323902130127,236.903472900391,1.0
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,55.659252166748,25.3539295196533,0.34218618273735,355.546752929688,1.0
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,61.501220703125,31.8822746276855,0.287759810686111,478.883697509766,0.0
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,39.0243759155273,12.9975509643555,0.578054189682007,338.521453857422,0.0
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,2.7549204826355,18.5615158081055,0.16666667163372,272.051513671875,0.0
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,28.5212249755859,9.7139654159546,0.836042761802673,249.450637817383,1.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,50.0415840148926,15.5491724014282,0.46602588891983,238.838500976562,1.0
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,53.2859764099121,34.357479095459,0.296509265899658,426.471801757812,2.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,12.1118259429932,17.603515625,0.77616161108017,306.047119140625,1.0
+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-,83.6034088134766,30.7899303436279,0.348272353410721,392.331146240234,2.0
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,63.5556945800781,15.4007577896118,0.359045296907425,342.170349121094,0.0
+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%2C1-4H3,111.184005737305,44.5110664367676,0.166259571909904,610.916564941406,6.0
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,3.24737977981567,28.2686882019043,0.106487363576889,319.689605712891,0.0
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,53.916820526123,24.28151512146,0.370631188154221,300.281158447266,2.0
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,76.2445678710938,23.2427577972412,0.451696962118149,313.719055175781,1.0
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,20.3603019714355,19.3635158538818,0.633243381977081,280.485687255859,1.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,63.0756912231445,29.554723739624,0.323671162128448,410.469818115234,1.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,41.3840980529785,24.6435165405273,0.535416007041931,347.298889160156,0.0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,67.326904296875,40.6830673217773,0.313799649477005,511.417419433594,2.0
+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%2Fs1,43.3290557861328,32.5906867980957,0.430741906166077,366.536224365234,1.0
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,71.979866027832,22.9411373138428,0.301102817058563,409.444458007812,1.0
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,13.5964393615723,16.2767238616943,0.51308262348175,239.368377685547,2.0
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,16.4370288848877,17.2279300689697,0.217903792858124,301.246368408203,0.0
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,32.9680976867676,31.8822746276855,0.182692155241966,413.738128662109,0.0
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,160.379440307617,34.1783447265625,0.283772706985474,492.018432617188,1.0
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,31.2760982513428,28.7018947601318,0.402765035629272,373.2802734375,1.0
+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%2C1-2H3,111.761978149414,39.8502731323242,0.19729195535183,490.382690429688,4.0
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,75.920036315918,45.1846199035645,0.204083532094955,524.136474609375,4.0
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,32.1539115905762,24.2171020507812,0.510160505771637,351.690307617188,1.0
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,42.0533103942871,25.3718948364258,0.310888767242432,460.415466308594,0.0
+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%2C1H3,54.771068572998,43.2050323486328,0.343831390142441,500.202056884766,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,44.7186546325684,22.7851371765137,0.321144431829453,238.530227661133,2.0
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,26.3444957733154,16.2699298858643,0.64710658788681,259.511291503906,1.0
+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-,158.137619018555,46.0950660705566,0.199881196022034,576.768188476562,2.0
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,56.9667625427246,25.7159309387207,0.265454649925232,268.901428222656,1.0
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,55.8071746826172,16.0731716156006,0.394323974847794,229.579345703125,1.0
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,109.871208190918,33.450309753418,0.30671900510788,509.160491943359,1.0
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,16.5012454986572,40.2234115600586,0.368350714445114,453.398132324219,1.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,49.3651733398438,28.3591022491455,0.286701619625092,309.393768310547,2.0
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,25.5594940185547,25.550687789917,0.516848385334015,336.693542480469,1.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,15.2932271957397,13.1763439178467,0.874144494533539,274.131561279297,1.0
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,48.0677299499512,38.0694465637207,0.244894787669182,476.9091796875,0.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,51.6376495361328,18.0943431854248,0.436140477657318,282.360137939453,2.0
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,62.2574577331543,19.9639644622803,0.304477363824844,309.950897216797,2.0
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,90.847297668457,30.1939296722412,0.285271525382996,312.549591064453,0.0
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,44.7284545898438,17.9247589111328,0.419312238693237,239.768676757812,1.0
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,75.9943618774414,20.3079643249512,0.421178668737411,301.763916015625,1.0
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,45.5672836303711,27.3106880187988,0.458809375762939,382.271881103516,1.0
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,27.9942836761475,18.4563446044922,0.574418127536774,236.734420776367,0.0
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,37.3321914672852,20.216344833374,0.487374514341354,270.883239746094,1.0
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,70.404167175293,22.531551361084,0.361276686191559,343.463775634766,2.0
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,35.4619979858398,27.5811023712158,0.335267573595047,314.0390625,3.0
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,103.685249328613,20.1641712188721,0.303528368473053,314.948455810547,0.0
+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,,41.6599655151367,,,2.0
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,58.8749504089355,16.1827583312988,0.587085962295532,258.707397460938,1.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,101.334762573242,15.0867929458618,0.225695297122002,324.134490966797,0.0
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,37.9546852111816,21.5499305725098,0.53296959400177,285.590576171875,0.0
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,47.234432220459,23.7363433837891,0.480864614248276,288.202209472656,0.0
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,43.0034217834473,11.4739646911621,0.594525456428528,249.127899169922,1.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,94.6284103393555,19.5181713104248,0.272688388824463,330.754058837891,1.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,94.909065246582,21.7287578582764,0.194819450378418,394.716217041016,0.0
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,82.6427841186523,21.2727584838867,0.381090223789215,285.841461181641,2.0
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,105.026275634766,24.5687580108643,0.301402568817139,382.008361816406,2.0
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,29.9023609161377,38.0030326843262,0.248686894774437,434.800018310547,4.0
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,68.5682678222656,32.8102722167969,0.237101957201958,417.758239746094,4.0
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,72.3175582885742,18.3891716003418,0.520342409610748,272.440124511719,0.0
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,17.2464160919189,21.1235160827637,0.640988647937775,270.232727050781,1.0
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,21.1779232025146,28.6510677337646,0.443527340888977,317.300140380859,2.0
+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,124.508880615234,39.6883087158203,0.258456826210022,552.608459472656,1.0
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,65.3234481811523,38.5850677490234,0.251584976911545,408.93017578125,3.0
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,20.2595882415771,18.5683097839355,0.61592823266983,320.462677001953,1.0
+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%2C1-2H3,118.836357116699,46.0374450683594,0.18797579407692,595.712280273438,4.0
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,32.0606994628906,23.841516494751,0.127306953072548,354.102752685547,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,119.89640045166,22.9287929534912,0.362385421991348,324.4423828125,0.0
+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%2C1-2H3,108.330535888672,29.5131378173828,0.208062425255775,387.207763671875,4.0
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,70.1059951782227,16.4191722869873,0.482346028089523,269.329528808594,1.0
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,26.1734752655029,13.1763439178467,0.72569751739502,248.552764892578,1.0
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,79.9817504882812,25.4007587432861,0.360843002796173,358.134918212891,1.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,96.0376052856445,22.3803787231445,0.366767317056656,343.526397705078,1.0
+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,,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%2C11H2,8.0659408569336,30.0354804992676,0.477567970752716,331.759094238281,1.0
+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%2Fs1,72.8311080932617,56.807788848877,0.237873703241348,522.954711914062,2.0
+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,92.1290283203125,35.2035140991211,0.324983388185501,450.179046630859,1.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,50.3636894226074,15.5491724014282,0.463390409946442,214.084777832031,1.0
+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%2C1-5H3,57.374828338623,46.2586517333984,0.201694160699844,590.626708984375,4.0
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,30.5941562652588,20.7479305267334,0.141303911805153,347.067016601562,0.0
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,33.2243919372559,15.7959651947021,0.455542147159576,252.886459350586,2.0
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,12.3725614547729,27.8490676879883,0.471219152212143,367.884307861328,1.0
+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%2Fs1,61.7049560546875,56.807788848877,0.240299105644226,470.970764160156,2.0
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,32.9737319946289,31.2062740325928,0.347093939781189,354.631042480469,2.0
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,42.7154426574707,31.788688659668,0.155320033431053,412.719512939453,0.0
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,45.2339935302734,31.26389503479,0.344407230615616,355.102416992188,2.0
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,100.614059448242,22.3223781585693,0.420676082372665,288.103393554688,1.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,35.721752166748,19.2583446502686,0.433552473783493,252.624633789062,0.0
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,57.7029113769531,33.639102935791,0.254357188940048,342.310516357422,4.0
+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,121.699920654297,46.1138954162598,0.258827358484268,538.084228515625,1.0
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,44.2492294311523,20.9479293823242,0.283175587654114,301.244018554688,3.0
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,56.9029159545898,30.3058948516846,0.296659052371979,345.473449707031,3.0
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,42.7244567871094,22.8835163116455,0.507853507995605,343.167755126953,1.0
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,52.682861328125,32.228687286377,0.332853883504868,432.231506347656,2.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,101.846084594727,19.4371719360352,0.364541381597519,351.151733398438,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,48.735034942627,20.9343433380127,0.462675213813782,341.143615722656,1.0
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,43.3696060180664,8.74917221069336,0.704080760478973,266.272369384766,1.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,64.9380340576172,17.3999652862549,0.492988258600235,265.707214355469,0.0
+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,81.389518737793,36.0055160522461,0.293444722890854,420.569488525391,1.0
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,10.0956983566284,30.4042739868164,0.588961839675903,346.676391601562,1.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,51.0590896606445,17.8407573699951,0.51353257894516,328.918426513672,1.0
+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,,58.658203125,,,6.0
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,43.8237724304199,21.1235160827637,0.500778317451477,319.740600585938,1.0
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,26.5492153167725,16.3275508880615,0.611802160739899,276.525451660156,1.0
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,32.3291854858398,18.0299301147461,0.518762111663818,288.276123046875,1.0
+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%2Fs1,15.005425453186,31.7378597259521,0.492011576890945,339.20947265625,1.0
+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%29,80.0326461791992,32.9187240600586,0.260224342346191,332.674468994141,2.0
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,81.5994110107422,29.023136138916,0.31835675239563,387.727386474609,2.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,60.0745010375977,19.6915512084961,0.243740737438202,358.485137939453,0.0
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,30.3240947723389,14.1411371231079,0.784664988517761,292.961853027344,1.0
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,75.810302734375,20.0339641571045,0.385465145111084,322.637390136719,2.0
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,21.012020111084,20.1655158996582,0.453695327043533,302.544067382812,2.0
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,50.940372467041,27.2563438415527,0.432092308998108,344.602569580078,0.0
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,46.5091285705566,37.0178604125977,0.381623536348343,431.557312011719,1.0
+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,201.2138671875,48.5198936462402,0.145495057106018,579.91796875,1.0
+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%29,55.5707664489746,31.26389503479,0.28043520450592,365.749816894531,2.0
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,51.7573356628418,33.0714454650879,0.457969725131989,505.379425048828,1.0
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,24.6562366485596,25.4455165863037,0.409353107213974,372.395111083984,0.0
+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%2C1-2H3,72.5845031738281,40.3818588256836,0.258870452642441,523.186645507812,1.0
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,59.5744857788086,12.8623790740967,0.532485544681549,227.343673706055,1.0
+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%2C1H3,88.7529907226562,22.5307579040527,0.379169851541519,339.846466064453,0.0
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,27.4712066650391,19.7967224121094,0.455906242132187,270.200042724609,0.0
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,13.3903932571411,27.8490676879883,0.464744687080383,374.888061523438,1.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,29.2350959777832,17.6543445587158,0.157267838716507,301.822631835938,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,45.2255058288574,22.7851371765137,0.337012231349945,224.434265136719,2.0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,77.7450408935547,12.0603790283203,0.371445685625076,360.982208251953,0.0
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,38.998363494873,25.6083087921143,0.443287938833237,389.159271240234,1.0
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,30.4391326904297,33.0714454650879,0.484924793243408,513.841003417969,1.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,44.7209129333496,11.8427581787109,0.678773164749146,247.842864990234,1.0
+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%29,76.3515853881836,31.1587238311768,0.264996498823166,366.065521240234,2.0
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,28.1538791656494,34.8314476013184,0.405153214931488,424.366180419922,1.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,40.611270904541,16.0739650726318,0.337058454751968,281.680511474609,0.0
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,73.6843948364258,11.8427581787109,0.633866548538208,326.024139404297,1.0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,56.8219375610352,16.8759651184082,0.580948829650879,281.518371582031,0.0
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,72.7479782104492,30.3907222747803,0.290784299373627,383.994262695312,1.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,84.4047775268555,19.4371719360352,0.38882240653038,306.030670166016,0.0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,90.5986328125,20.8671722412109,0.398700773715973,345.553924560547,1.0
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,16.2560024261475,20.8899307250977,0.497509658336639,296.279144287109,1.0
+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%2C1-3H3,90.9158325195312,43.3334808349609,0.225085705518723,536.782165527344,3.0
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,23.5805511474609,21.2015151977539,0.257808536291122,263.398223876953,4.0
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,39.4627304077148,20.0511379241943,0.399423480033875,290.143859863281,2.0
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,17.7389144897461,29.9778594970703,0.488007932901382,365.141540527344,1.0
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,25.3102149963379,24.2238941192627,0.444196999073029,325.039672851562,2.0
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,9.40541076660156,32.7026519775391,0.465961277484894,387.442993164062,1.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,36.6291580200195,20.216344833374,0.604933142662048,309.133148193359,0.0
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,20.2954845428467,17.0719299316406,0.46658119559288,247.259155273438,2.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,32.6871490478516,25.6951026916504,0.229195594787598,379.786773681641,0.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,100.81364440918,19.9023780822754,0.46854367852211,320.834716796875,0.0
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,22.2433166503906,30.9426536560059,0.480688333511353,429.44140625,1.0
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,40.9714431762695,29.4191017150879,0.190361648797989,322.483795166016,6.0
+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%2C1-2H3,28.8967590332031,25.6083087921143,0.459243059158325,359.105316162109,1.0
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,19.3976135253906,21.1303081512451,0.474806219339371,313.400299072266,2.0
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,48.1045455932617,31.3215160369873,0.319557011127472,386.640594482422,2.0
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,45.2347717285156,20.5919303894043,0.358534932136536,344.88916015625,2.0
+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%2Fs1,68.645393371582,51.473445892334,0.239072218537331,507.632446289062,2.0
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,9.38229274749756,19.0015163421631,0.498373985290527,301.720977783203,2.0
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,34.78271484375,10.0827579498291,0.701161861419678,241.581634521484,1.0
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,60.3821754455566,15.4271717071533,0.407264024019241,274.241729736328,2.0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,55.9671173095703,17.1227588653564,0.507710754871368,311.317077636719,1.0
+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%29,53.8894577026367,34.0294799804688,0.251945078372955,346.53857421875,4.0
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,20.1960487365723,19.3635158538818,0.637060701847076,269.247283935547,1.0
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,26.5472602844238,21.1879291534424,0.40827602148056,310.406433105469,2.0
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,107.000480651855,33.6299285888672,0.273009747266769,440.677185058594,2.0
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,40.979679107666,20.216344833374,0.50446617603302,295.155792236328,1.0
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,23.0414848327637,28.9822731018066,0.320008009672165,399.311676025391,0.0
+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%2Fs1,16.3884353637695,30.4042739868164,0.528392553329468,302.048828125,1.0
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,22.6708889007568,19.3635158538818,0.577921748161316,293.226409912109,1.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,11.2918853759766,26.8842735290527,0.560956358909607,365.507873535156,1.0
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,52.016357421875,22.7851371765137,0.297381103038788,264.720581054688,2.0
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,60.110538482666,32.5974807739258,0.389753848314285,406.152557373047,2.0
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,75.8095703125,12.0603790283203,0.332887500524521,306.366607666016,0.0
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,92.266372680664,29.3919296264648,0.349955379962921,383.456817626953,0.0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,22.3863220214844,18.0299301147461,0.673323392868042,281.489440917969,1.0
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,34.5576171875,22.2783088684082,0.351452738046646,388.707275390625,0.0
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,39.2340927124023,22.4571018218994,0.574389457702637,326.608612060547,1.0
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,24.962646484375,30.4110660552979,0.400769293308258,356.888427734375,2.0
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,44.0713119506836,41.0762405395508,0.313850402832031,512.122314453125,1.0
+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,,118.308479309082,,,12.0
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,49.577766418457,28.8095169067383,0.257154077291489,383.436553955078,1.0
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,67.5703659057617,30.4042739868164,0.435015439987183,479.451507568359,1.0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,98.7254638671875,33.6631011962891,0.216043516993523,448.394714355469,4.0
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,35.093204498291,17.5445518493652,0.446474432945251,264.712585449219,0.0
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,72.3526611328125,19.3539657592773,0.463573008775711,347.345733642578,1.0
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,84.3603744506836,23.7667579650879,0.377435147762299,329.060699462891,1.0
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,75.1587982177734,20.4019641876221,0.342803776264191,332.977935791016,1.0
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,39.5367546081543,7.99337911605835,0.433564394712448,183.290893554688,1.0
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,36.4970893859863,19.6339302062988,0.358029544353485,272.586669921875,3.0
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,13.5588998794556,30.9426536560059,0.432430922985077,404.171112060547,1.0
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,96.5527954101562,16.5737934112549,0.228176265954971,125.688545227051,1.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,23.0756797790527,19.3635158538818,0.577871263027191,325.089721679688,1.0
+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%29,59.8512229919434,34.6278953552246,0.240300014615059,353.571044921875,2.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,29.4576206207275,14.9431371688843,0.520833790302277,263.304656982422,0.0
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,40.8395385742188,22.3519306182861,0.428198307752609,331.830444335938,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,31.4138317108154,6.98917198181152,0.971684873104095,231.91162109375,1.0
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,31.9622459411621,24.2747230529785,0.481080412864685,339.990051269531,1.0
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,18.4023818969727,13.1831369400024,0.538345456123352,270.511901855469,2.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,28.9088459014893,22.5147228240967,0.493833303451538,321.896850585938,1.0
+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%2C7-8H2,43.248104095459,27.7879295349121,0.122065909206867,369.081451416016,0.0
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,10.690845489502,18.5683097839355,0.617441117763519,258.939971923828,1.0
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,31.7219944000244,21.5499305725098,0.554238498210907,284.003387451172,0.0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,46.773323059082,13.64075756073,0.449470728635788,327.360015869141,0.0
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,19.8353404998779,16.3275508880615,0.60963761806488,272.997924804688,1.0
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,32.3734817504883,12.6447582244873,0.420636683702469,160.652435302734,2.0
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,21.9448986053467,16.2699298858643,0.714009404182434,254.886581420898,1.0
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,41.4374885559082,25.0767230987549,0.380082637071609,301.879241943359,2.0
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,69.8404388427734,10.7575855255127,0.272291779518127,231.931671142578,1.0
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,129.965789794922,30.2807579040527,0.162995100021362,413.664489746094,0.0
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,54.6952209472656,25.8719291687012,0.33776119351387,299.059051513672,2.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,52.1590957641602,17.8407573699951,0.479131400585175,309.269866943359,1.0
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,102.749382019043,21.4155864715576,0.413545697927475,300.143035888672,0.0
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,5.92992925643921,20.7615165710449,0.5,267.0107421875,2.0
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,143.326095581055,23.1747932434082,0.142810046672821,411.185302734375,0.0
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,89.9090423583984,37.6771011352539,0.276937991380692,466.898101806641,1.0
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,80.8144607543945,24.0447578430176,0.339994519948959,331.858795166016,2.0
+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%2C1-3H3,75.4894256591797,42.8598594665527,0.260415077209473,458.057098388672,3.0
+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,,36.143482208252,,,4.0
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,145.359420776367,29.4123783111572,0.653269469738007,384.840087890625,0.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,34.5434494018555,10.5471715927124,0.5,238.067016601562,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,41.2762107849121,24.111930847168,0.40962690114975,306.486419677734,1.0
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,70.6429443359375,31.4899291992188,0.311061859130859,404.864135742188,1.0
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,10.8126564025879,17.603515625,0.661579966545105,246.724853515625,1.0
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,36.3730850219727,16.2177581787109,0.471541583538055,227.316802978516,1.0
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,40.0298156738281,16.5403442382812,0.372160762548447,220.149597167969,3.0
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,82.1931381225586,15.7785863876343,0.228948265314102,259.762359619141,1.0
+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,,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%2C5H2,122.816055297852,35.5119285583496,0.301302284002304,397.829864501953,0.0
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,60.3314361572266,28.6442737579346,0.47148671746254,478.053833007812,1.0
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,63.3429832458496,25.0427227020264,0.226982742547989,300.280853271484,4.0
+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,129.445510864258,32.1403427124023,0.308893978595734,475.668762207031,0.0
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,23.5778865814209,19.3635158538818,0.559560000896454,284.62890625,1.0
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,120.443374633789,20.7999992370605,0.260772943496704,348.213043212891,1.0
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,28.5358047485352,40.2234115600586,0.357797801494598,515.986083984375,1.0
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,68.1575317382812,22.2847576141357,0.370684623718262,289.322509765625,0.0
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,50.8727416992188,25.821102142334,0.339600324630737,395.675018310547,3.0
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,43.5972709655762,31.4538955688477,0.416658699512482,329.421844482422,1.0
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,25.1652851104736,21.7467231750488,0.606658339500427,305.838989257812,1.0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,7.28307580947876,11.0543441772461,0.515679061412811,215.087371826172,2.0
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,54.963005065918,25.0699291229248,0.425906836986542,340.972625732422,1.0
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,64.9758148193359,38.997444152832,0.216248527169228,420.933258056641,4.0
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,83.4986953735352,31.1519298553467,0.307006597518921,410.55322265625,1.0
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,49.1044654846191,29.4462738037109,0.339877158403397,365.830963134766,2.0
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,7.89921283721924,19.0015163421631,0.465595871210098,289.420043945312,2.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,39.9805335998535,19.2583446502686,0.436047166585922,254.719192504883,0.0
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,80.3377838134766,32.1167221069336,0.281295627355576,429.345275878906,2.0
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,17.139289855957,21.9323081970215,0.369088262319565,276.383209228516,3.0
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,22.7702579498291,15.4747228622437,0.72658497095108,340.765502929688,1.0
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,28.4428730010986,12.9295511245728,0.652766108512878,227.989105224609,1.0
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,57.3744583129883,29.9303092956543,0.335459798574448,349.877502441406,2.0
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,48.6916084289551,28.2754802703857,0.413069576025009,439.520660400391,1.0
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,37.4021530151367,21.5879306793213,0.337834596633911,308.183837890625,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,45.0244140625,22.7851371765137,0.338392823934555,220.19677734375,2.0
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,47.9593811035156,19.8279304504395,0.373046219348907,331.203704833984,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,65.3238983154297,15.4007577896118,0.340854078531265,347.932861328125,0.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,54.5318145751953,15.5491724014282,0.462030112743378,251.307281494141,1.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,57.8522758483887,11.8427581787109,0.638587474822998,312.602020263672,1.0
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,42.024341583252,17.8407573699951,0.487146615982056,286.718780517578,1.0
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,35.7327919006348,21.607551574707,0.456806927919388,298.732879638672,1.0
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,32.1210098266602,27.7371025085449,0.475043147802353,299.136047363281,0.0
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,21.7082653045654,20.9675159454346,0.378663122653961,289.910369873047,3.0
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,51.5158538818359,20.656343460083,0.302698880434036,252.038162231445,3.0
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,78.6115646362305,36.7314796447754,0.237950250506401,435.439147949219,3.0
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,9.97565937042236,20.6971015930176,0.706711530685425,321.611724853516,1.0
+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%2Fh1-3H2,59.8755569458008,13.64075756073,0.479308158159256,376.871215820312,0.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,59.5418128967285,17.3999652862549,0.454008400440216,266.937255859375,0.0
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,39.435489654541,22.4571018218994,0.569150924682617,342.942626953125,1.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,57.1098594665527,17.5871715545654,0.286732971668243,303.052734375,0.0
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,35.3603286743164,14.5099296569824,0.726159512996674,308.950134277344,1.0
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,55.5696296691895,18.7267570495605,0.328806936740875,192.244750976562,1.0
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,24.7161979675293,16.2699298858643,0.718996107578278,276.076843261719,1.0
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,59.7169456481934,31.3926887512207,0.258839070796967,361.344390869141,3.0
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,47.558235168457,17.0129642486572,0.425883561372757,258.498748779297,1.0
+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%2C1H3,45.7348442077637,47.2634124755859,0.282651275396347,558.765014648438,1.0
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,30.0129833221436,21.92551612854,0.401249706745148,334.0341796875,2.0
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,32.4507064819336,20.7479305267334,0.148478701710701,334.803131103516,0.0
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,42.8293876647949,24.2747230529785,0.3874451816082,368.536956787109,1.0
+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%29,68.4511489868164,32.8678932189941,0.237805634737015,412.832824707031,2.0
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,35.3344802856445,28.6442737579346,0.473349720239639,400.419860839844,1.0
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,43.5394821166992,19.3113441467285,0.454501152038574,278.616729736328,1.0
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,14.7574806213379,26.8842735290527,0.52226310968399,338.156585693359,1.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,84.3148803710938,19.5181713104248,0.264708876609802,322.997314453125,1.0
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,33.688346862793,26.9351024627686,0.119644358754158,403.928192138672,0.0
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,90.2127532958984,19.1003799438477,0.279885351657867,364.154418945312,0.0
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,26.4446220397949,28.7018947601318,0.423399031162262,360.502868652344,1.0
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,44.0976066589355,19.4211368560791,0.50793445110321,334.987274169922,1.0
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,29.2027721405029,15.7383441925049,0.491292715072632,216.436859130859,2.0
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,63.7266426086426,18.3647575378418,0.43228867650032,324.347045898438,1.0
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,31.1654758453369,21.6618957519531,0.546405911445618,349.487396240234,1.0
+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%2Fs1,60.6885681152344,56.807788848877,0.229145035147667,475.761108398438,2.0
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,125.196197509766,22.217586517334,0.293390810489655,305.380523681641,0.0
+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,,40.8294448852539,,,0.0
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,21.6742515563965,18.9879302978516,0.243879184126854,317.894348144531,0.0
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,25.5553798675537,22.7951011657715,0.405542314052582,372.346862792969,0.0
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,19.1890506744385,10.8847579956055,0.545291900634766,223.3935546875,2.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,39.5406150817871,24.6435165405273,0.535645842552185,320.378509521484,0.0
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,54.1451568603516,14.9363441467285,0.600044727325439,306.226501464844,1.0
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,28.5373134613037,16.2699298858643,0.643676042556763,267.23828125,1.0
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,71.7524337768555,20.9267578125,0.28859880566597,281.514495849609,2.0
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,32.0664749145508,22.5147228240967,0.469004660844803,326.541656494141,1.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,25.0228500366211,19.3635158538818,0.580548107624054,293.372375488281,1.0
+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%2C1-2H3,129.373748779297,46.1426887512207,0.268412441015244,549.183837890625,2.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,33.4780349731445,15.3627576828003,0.595431268215179,229.610961914062,0.0
+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,63.3317985534668,44.5386161804199,0.336263597011566,531.372253417969,1.0
+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%2C9H2,86.3472213745117,38.1946868896484,0.237717106938362,468.658386230469,4.0
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,34.6768646240234,17.2279300689697,0.250435680150986,338.964141845703,0.0
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,19.8475074768066,14.9431371688843,0.51909738779068,265.288391113281,2.0
+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%2C1-4H3,39.7816314697266,44.2842407226562,0.209955886006355,554.107177734375,2.0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,73.7755432128906,19.1599655151367,0.4180548787117,339.276336669922,1.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,29.6940269470215,20.7479305267334,0.139904662966728,329.796234130859,0.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,25.0228500366211,19.3635158538818,0.580548107624054,293.372375488281,1.0
+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%2C1H3,42.338752746582,13.1831369400024,0.517098367214203,288.925415039062,2.0
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,21.6233043670654,23.4151020050049,0.1672582924366,356.626007080078,0.0
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,89.078369140625,19.1911716461182,0.366105407476425,240.222503662109,0.0
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,35.9062805175781,25.6083087921143,0.453236699104309,376.524505615234,1.0
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,57.512035369873,45.1846199035645,0.204458981752396,490.824493408203,4.0
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,35.9460601806641,8.81358623504639,0.5,162.289794921875,2.0
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,19.2416839599609,27.7371025085449,0.507873058319092,312.230865478516,1.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,86.2413787841797,18.1111717224121,0.252347499132156,364.336364746094,0.0
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,79.8698272705078,19.877965927124,0.397027879953384,354.898895263672,1.0
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,29.1032829284668,8.75596523284912,0.601848840713501,213.54475402832,0.0
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,72.0502777099609,19.4379653930664,0.4108926653862,295.251495361328,1.0
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,27.6531372070312,34.0362396240234,0.404318630695343,478.581024169922,1.0
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,48.5002708435059,24.2171020507812,0.46796640753746,366.775604248047,1.0
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,19.45676612854,43.3169975280762,0.338333487510681,502.463592529297,1.0
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,99.6921691894531,30.6271362304688,0.336067259311676,449.811218261719,0.0
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,43.6179656982422,18.0299301147461,0.565056145191193,299.246368408203,1.0
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,32.0857315063477,15.4747228622437,0.662882149219513,305.246215820312,1.0
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,60.7858734130859,19.3271713256836,0.248176291584969,310.935607910156,0.0
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,89.4465942382812,18.4767932891846,0.333333343267441,323.276489257812,0.0
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,56.3058052062988,11.7823791503906,0.385570347309113,191.702117919922,2.0
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,17.6855354309082,21.1303081512451,0.490729004144669,308.036071777344,2.0
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,14.0131425857544,27.8490676879883,0.487777382135391,333.736755371094,1.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,45.4569854736328,21.8203449249268,0.326055943965912,236.977630615234,1.0
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,55.0062561035156,23.4963436126709,0.398723244667053,288.157135009766,2.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,25.1154079437256,23.841516494751,0.134284555912018,340.706634521484,0.0
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,27.7352123260498,21.92551612854,0.385390371084213,331.675109863281,2.0
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,43.9686698913574,26.3526878356934,0.377485722303391,378.423919677734,2.0
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,94.7326354980469,18.6351718902588,0.203294321894646,395.683166503906,0.0
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,69.0511245727539,15.3807582855225,0.464115828275681,389.617736816406,0.0
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,36.5166091918945,18.8895511627197,0.470096230506897,262.305603027344,2.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,19.0161647796631,11.8427581787109,0.838823616504669,247.771881103516,1.0
+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%2C1-2H3,116.173728942871,46.0374450683594,0.19098873436451,581.342956542969,4.0
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,75.7834854125977,23.2115516662598,0.311341047286987,333.860107421875,3.0
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,99.937515258789,31.7538948059082,0.167289659380913,393.03515625,7.0
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,69.4797668457031,18.9819641113281,0.278384417295456,269.852081298828,1.0
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,83.5192260742188,21.9159641265869,0.352715224027634,287.569915771484,2.0
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,7.61707735061646,12.3811368942261,0.741925239562988,220.292633056641,1.0
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,51.3816680908203,19.9695510864258,0.560090601444244,297.286468505859,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,58.3013229370117,19.1667575836182,0.360040187835693,269.527648925781,1.0
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,12.7765703201294,10.0895509719849,0.545916140079498,189.907440185547,2.0
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,45.7580718994141,30.8306884765625,0.453823357820511,373.714141845703,1.0
+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%2C1-2H3,65.3693695068359,37.6638603210449,0.216476455330849,412.127471923828,4.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,61.2764015197754,45.9614105224609,0.186916083097458,536.801330566406,4.0
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,44.293342590332,27.7371025085449,0.467953950166702,427.815826416016,0.0
+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%29,115.136528015137,29.869930267334,0.294774770736694,397.417633056641,3.0
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,21.7754154205322,22.5147228240967,0.522183895111084,331.778198242188,1.0
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,38.7040367126465,16.7343444824219,0.421117931604385,288.663757324219,0.0
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,17.3858661651611,25.550687789917,0.662963390350342,347.827758789062,1.0
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,39.0750770568848,14.1479301452637,0.471571564674377,302.429046630859,2.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,100.516418457031,19.4371719360352,0.38908514380455,341.582305908203,0.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,42.3197555541992,21.8203449249268,0.314166814088821,239.703353881836,1.0
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,39.2824440002441,37.5562400817871,0.330121904611588,390.973754882812,1.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,55.4785003662109,16.5979652404785,0.254671931266785,330.674713134766,0.0
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,33.5235366821289,21.1235160827637,0.527730345726013,305.359771728516,1.0
+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,,60.9994812011719,,,4.0
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,43.4535140991211,26.4611377716064,0.398590117692947,336.531341552734,1.0
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,19.4695491790771,24.7554817199707,0.502277791500092,348.117980957031,1.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,70.8231887817383,12.3071718215942,0.476484477519989,378.625305175781,0.0
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,47.0814208984375,24.9139308929443,0.332659155130386,272.369079589844,1.0
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,69.2279815673828,24.2035503387451,0.311620384454727,266.574157714844,1.0
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,77.2923278808594,31.953929901123,0.269535571336746,314.104888916016,1.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,36.6291580200195,20.216344833374,0.604933142662048,309.133148193359,0.0
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,33.21826171875,19.4211368560791,0.507396936416626,315.814971923828,1.0
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,60.9608688354492,22.6223430633545,0.262844502925873,245.628494262695,2.0
+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%29,57.4973983764648,35.159481048584,0.262967467308044,418.236236572266,2.0
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,41.382942199707,21.9831371307373,0.384555906057358,272.587951660156,2.0
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,58.354133605957,25.8787231445312,0.284440249204636,362.532867431641,3.0
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,96.4364166259766,20.6731719970703,0.389370679855347,355.736145019531,1.0
+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,,40.8579635620117,,,2.0
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,22.7351722717285,15.4747228622437,0.679154396057129,311.712585449219,1.0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,65.3834838867188,19.1599655151367,0.39520263671875,304.141632080078,1.0
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,68.1888732910156,20.680757522583,0.273102194070816,366.407592773438,0.0
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,104.869972229004,24.7559642791748,0.38729339838028,369.416015625,1.0
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,26.825532913208,31.7378597259521,0.436604499816895,390.697723388672,1.0
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,55.7161102294922,19.6915512084961,0.304292470216751,214.93830871582,2.0
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,32.2531929016113,8.74917221069336,0.662332355976105,197.137496948242,1.0
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,60.4167976379395,24.9139308929443,0.307228475809097,336.473846435547,2.0
+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%2Fs1,48.8462982177734,58.6729621887207,0.293146342039108,538.055725097656,1.0
+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,,31.6251010894775,,,0.0
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,13.0162563323975,23.8618946075439,0.349363148212433,315.181945800781,3.0
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,124.904182434082,20.1200008392334,0.183313235640526,356.069427490234,0.0
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,64.4463195800781,28.9655151367188,0.3036068379879,399.319305419922,2.0
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,28.6373844146729,9.83596515655518,0.697343468666077,205.583267211914,1.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,23.6588001251221,14.5607576370239,0.16666667163372,259.056243896484,0.0
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,117.439880371094,22.512378692627,0.518916308879852,349.909973144531,0.0
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,94.6649932861328,30.3499298095703,0.33417209982872,434.345550537109,1.0
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,63.2571182250977,26.3526878356934,0.375631362199783,432.605651855469,2.0
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,16.5948791503906,28.9822731018066,0.32842031121254,359.635192871094,0.0
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,72.3674468994141,29.2427234649658,0.199860855937004,305.581024169922,5.0
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,29.2802925109863,20.1655158996582,0.406344592571259,228.835678100586,2.0
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,25.4440002441406,20.6971015930176,0.643463611602783,306.307159423828,1.0
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,15.9323682785034,20.6971015930176,0.607556700706482,302.482757568359,1.0
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,15.706995010376,13.978343963623,0.507239401340485,224.432434082031,2.0
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,34.7847900390625,16.2699298858643,0.718521237373352,286.712951660156,1.0
+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,,36.5766868591309,,,6.0
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,77.112548828125,23.0555515289307,0.320595443248749,359.854797363281,2.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,12.0804452896118,26.8842735290527,0.525565028190613,329.424987792969,1.0
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,31.1413516998291,37.9250335693359,0.377928704023361,469.300933837891,1.0
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,35.1823463439941,30.8306884765625,0.444610953330994,330.212127685547,0.0
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,69.4569931030273,24.0211372375488,0.278834581375122,391.355407714844,0.0
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,116.036407470703,26.9223785400391,0.477038651704788,312.629943847656,1.0
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,68.4143981933594,18.9819641113281,0.274702072143555,285.712646484375,1.0
+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%2C1-2H3,106.236106872559,31.8115158081055,0.328552484512329,455.535003662109,0.0
+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,,30.6483097076416,,,2.0
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,9.2614107131958,11.0543441772461,0.5,208.18896484375,2.0
+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%2C1-2H3,224.564651489258,44.7255172729492,0.235388368368149,520.901794433594,0.0
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,33.7969703674316,17.6575508117676,0.486536622047424,278.219696044922,0.0
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,64.9751281738281,21.3607578277588,0.421857237815857,296.308807373047,1.0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,92.8363647460938,10.7267932891846,0.384534329175949,387.357543945312,0.0
+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%29,63.9511375427246,33.8326873779297,0.249498307704926,400.904815673828,3.0
+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%2C1-2H3,158.156021118164,39.7507247924805,0.203916251659393,597.795532226562,3.0
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,39.6302642822266,25.0767230987549,0.359585016965866,300.666839599609,2.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,20.5032749176025,14.5099296569824,0.731956720352173,259.865051269531,1.0
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,64.6903228759766,31.8822746276855,0.287921130657196,480.528778076172,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,18.7512359619141,13.2339649200439,0.643164932727814,222.030624389648,1.0
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,10.0696420669556,18.5683097839355,0.59903472661972,279.971435546875,1.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,51.70458984375,15.1539649963379,0.336679548025131,281.14892578125,0.0
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,40.3020172119141,24.6435165405273,0.49431374669075,303.633117675781,0.0
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,116.982833862305,26.240758895874,0.259337365627289,339.327331542969,1.0
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,92.7538223266602,20.5823783874512,0.396290302276611,274.871063232422,1.0
+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%29,86.8162002563477,28.1031360626221,0.359549582004547,341.560668945312,2.0
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,18.4588394165039,23.7906875610352,0.561690390110016,338.389739990234,1.0
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,52.6393585205078,26.2983436584473,0.342278242111206,286.241607666016,2.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,61.4950866699219,17.5871715545654,0.321488827466965,307.543090820312,0.0
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,33.8533325195312,37.129825592041,0.379638344049454,471.961151123047,1.0
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,67.3694610595703,18.5261726379395,0.395281612873077,270.873870849609,1.0
+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,,58.901481628418,,,5.0
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,62.2904434204102,28.5899295806885,0.38914880156517,399.3193359375,0.0
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,44.7068824768066,35.6910667419434,0.330033451318741,457.598083496094,1.0
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,104.887397766113,21.4155864715576,0.409644156694412,307.777160644531,0.0
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,55.0200729370117,23.5295162200928,0.253748625516891,299.227752685547,4.0
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,44.6221580505371,22.4163436889648,0.361336678266525,221.652618408203,2.0
+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%29,66.7371139526367,35.9682731628418,0.212690114974976,312.986083984375,5.0
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,25.3563003540039,30.4110660552979,0.333715349435806,377.934509277344,2.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,65.9949340820312,8.96679306030273,0.333333343267441,264.560455322266,0.0
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,55.4733390808105,32.0658950805664,0.315648287534714,331.061614990234,2.0
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,43.1252555847168,19.8475513458252,0.465333878993988,262.253082275391,1.0
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,36.6144027709961,25.6951026916504,0.230910569429398,375.793884277344,0.0
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,55.9911918640137,18.8895511627197,0.379434138536453,260.602600097656,2.0
+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,,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%2C1-2H3,117.200561523438,46.0374450683594,0.190817102789879,553.610046386719,4.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,15.0968236923218,15.9079303741455,0.471505552530289,285.568389892578,2.0
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,27.9216289520264,19.4211368560791,0.546760857105255,310.315521240234,1.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,69.7170562744141,12.2399997711182,0.25,258.532135009766,0.0
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,39.3795623779297,30.0286884307861,0.108760438859463,424.325988769531,0.0
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,37.6603698730469,18.4563446044922,0.57377564907074,260.912536621094,0.0
+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%2C14H2,107.389022827148,33.7207221984863,0.233461573719978,369.442535400391,2.0
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,43.0353813171387,31.8822746276855,0.291741669178009,431.732574462891,0.0
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,38.2185134887695,19.6339302062988,0.361556887626648,244.090911865234,3.0
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,94.7537841796875,22.6911716461182,0.398048311471939,295.845794677734,1.0
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,55.1248168945312,18.7107582092285,0.532572686672211,336.647674560547,1.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,63.5803642272949,13.5735864639282,0.25,272.488403320312,0.0
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,36.4612007141113,25.6083087921143,0.475317060947418,379.294586181641,1.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,54.5711631774902,22.1719303131104,0.326332598924637,292.575042724609,2.0
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,85.1322860717773,19.8869647979736,0.298063278198242,332.659912109375,1.0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,57.2023277282715,16.8759651184082,0.534971296787262,262.550231933594,0.0
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,66.2888641357422,29.60227394104,0.154963120818138,506.085083007812,0.0
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,33.042781829834,26.7791023254395,0.35540983080864,316.002838134766,2.0
+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%2C1-3H3,95.839210510254,43.5262756347656,0.265791296958923,491.839813232422,1.0
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,23.205322265625,20.1655158996582,0.432473361492157,289.075775146484,2.0
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,57.5984573364258,17.6779651641846,0.392114788293839,210.12028503418,0.0
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,44.0701484680176,19.4211368560791,0.494645655155182,339.009582519531,1.0
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,20.8575115203857,23.7906875610352,0.58131068944931,314.143646240234,1.0
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,27.7891502380371,14.1479301452637,0.466913968324661,293.909423828125,2.0
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,51.4672470092773,28.7855167388916,0.258083432912827,319.719207763672,4.0
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,81.245491027832,20.1491718292236,0.454972088336945,321.521850585938,1.0
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,33.5867614746094,23.316722869873,0.472192406654358,273.217010498047,2.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,59.5121383666992,7.45358610153198,0.5,324.193969726562,0.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,36.3682479858398,25.6951026916504,0.355240732431412,390.587005615234,0.0
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,29.2745113372803,22.4638957977295,0.487601637840271,308.795349121094,2.0
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,63.4699668884277,16.4881725311279,0.365022003650665,281.102111816406,0.0
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,30.6632843017578,19.3635158538818,0.644374489784241,293.686492919922,1.0
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,41.3253211975098,31.9031028747559,0.246498793363571,391.571411132812,1.0
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,44.3268928527832,41.0186195373535,0.35413259267807,533.282104492188,1.0
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,4.7350025177002,19.8951015472412,0.187427252531052,314.985321044922,0.0
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,95.7854690551758,23.7071723937988,0.208334013819695,361.018646240234,0.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,83.1749801635742,29.5943088531494,0.217999920248985,388.616424560547,4.0
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,107.890419006348,31.406343460083,0.311814188957214,426.930633544922,2.0
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,20.4790649414062,29.0706882476807,0.493609577417374,299.901672363281,1.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,28.2429008483887,16.3275508880615,0.526972889900208,274.155914306641,1.0
\ No newline at end of file
diff --git a/cv/data/csv/FHM_joelib.csv b/cv/data/csv/FHM_joelib.csv
index 72f23d4..743e3e7 100644
--- a/cv/data/csv/FHM_joelib.csv
+++ b/cv/data/csv/FHM_joelib.csv
@@ -1,536 +1,536 @@
-SMILES,HeavyBonds,AromaticOHGroups,HBA2,HydrophobicGroups,RotatableBonds,HeteroCycles,MolarRefractivity,FractionRotatableBonds,NumberOfAtoms,GraphShapeCoefficient,LogP,NumberOfBonds,KierShape1,HBD1,ZagrebIndex1,HBD2,TopologicalDiameter,KierShape2,PolarSurfaceArea,AromaticBonds,AliphaticOHGroups,KierShape3,NumberOfHal,HBA1,MolecularWeight
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,13.0,0.0,1.0,0.0,2.0,0.0,59.0324,0.153846153846154,13.0,5.0,3.5156,13.0,11.0769230769231,1.0,62.0,0.0,6.0,4.48148148148148,26.02,6.0,0.0,2.47933884297521,0.0,1.0,158.138996124268
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,11.0,0.0,0.0,0.0,0.0,0.0,43.948,0.0,10.0,4.0,2.8398,11.0,6.69421487603306,0.0,50.0,0.0,5.0,2.93877551020408,0.0,11.0,0.0,1.38271604938272,0.0,0.0,120.109996795654
-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,21.0,0.0,1.0,0.0,3.0,0.0,86.1928,0.142857142857143,20.0,9.0,5.5995,21.0,16.3718820861678,1.0,106.0,1.0,10.0,6.01171875,20.23,12.0,1.0,3.27662105889352,5.0,1.0,361.417990684509
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,8.0,0.0,0.0,6.0,6.0,0.0,47.17,0.75,9.0,7.0,3.7418,8.0,9.0,0.0,30.0,0.0,8.0,8.0,0.0,0.0,0.0,8.0,1.0,0.0,175.991996765137
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,12.0,1.0,2.0,0.0,2.0,0.0,42.3163,0.166666666666667,12.0,5.0,1.6361,12.0,10.0833333333333,1.0,56.0,1.0,6.0,4.296875,83.12,6.0,0.0,2.49307479224377,0.0,4.0,162.079996109009
-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%29,18.0,0.0,5.0,1.0,2.0,1.0,58.317,0.111111111111111,17.0,7.0,1.2522,18.0,13.4320987654321,2.0,88.0,2.0,8.0,5.32544378698225,82.25,6.0,2.0,2.29072315558802,0.0,5.0,220.142994880676
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,10.0,1.0,1.0,0.0,2.0,0.0,42.0078,0.2,10.0,5.0,2.1207,10.0,8.1,1.0,44.0,1.0,6.0,4.0,20.23,6.0,0.0,2.28571428571429,0.0,1.0,124.097996711731
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,12.0,1.0,3.0,0.0,3.0,0.0,44.6633,0.25,12.0,6.0,1.6034,12.0,10.0833333333333,1.0,54.0,1.0,7.0,4.88888888888889,46.53,6.0,0.0,2.77777777777778,0.0,3.0,156.095995903015
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,7.0,0.0,1.0,3.0,0.0,0.0,29.0918,0.0,7.0,3.0,1.3114,7.0,5.14285714285714,1.0,30.0,1.0,4.0,2.34375,20.23,0.0,1.0,1.5,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,9.0,0.0,1.0,0.0,1.0,0.0,36.8395,0.111111111111111,9.0,5.0,2.1525,9.0,7.11111111111111,0.0,40.0,0.0,6.0,3.2396694214876,17.07,6.0,0.0,2.0,1.0,1.0,135.52899646759
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,15.0,0.0,2.0,0.0,3.0,0.0,64.598,0.2,14.0,8.0,4.486,15.0,10.5155555555556,0.0,66.0,0.0,9.0,5.77777777777778,50.6,12.0,0.0,3.59183673469388,0.0,2.0,208.265998840332
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,7.0,0.0,1.0,0.0,0.0,1.0,28.974,0.0,7.0,3.0,1.39,7.0,5.14285714285714,0.0,30.0,0.0,4.0,2.34375,12.89,6.0,0.0,1.5,0.0,1.0,86.072998046875
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,8.0,0.0,0.0,0.0,0.0,1.0,34.762,0.0,8.0,3.0,1.1645,8.0,6.125,0.0,36.0,0.0,4.0,2.52,3.88,6.0,0.0,1.48760330578512,1.0,0.0,121.525997161865
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,10.0,0.0,2.0,0.0,3.0,0.0,39.0228,0.3,10.0,6.0,1.0577,10.0,8.1,1.0,42.0,1.0,7.0,4.7603305785124,29.46,6.0,1.0,3.11111111111111,0.0,2.0,128.085996627808
-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%2C1-3H3,25.0,0.0,7.0,6.0,21.0,0.0,102.6435,0.84,26.0,15.0,4.5944,25.0,26.0,0.0,104.0,0.0,16.0,19.7530864197531,82.26,0.0,0.0,18.1728395061728,0.0,7.0,359.164992332458
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,12.0,0.0,3.0,0.0,3.0,0.0,44.9335,0.25,12.0,6.0,1.5163,12.0,10.0833333333333,0.0,54.0,0.0,7.0,4.88888888888889,35.53,6.0,0.0,2.49307479224377,0.0,3.0,156.095995903015
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,7.0,0.0,0.0,0.0,1.0,0.0,40.58,0.142857142857143,8.0,2.0,3.7268,7.0,8.0,0.0,38.0,0.0,3.0,1.75,0.0,0.0,0.0,2.22222222222222,6.0,0.0,236.739994049072
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,9.0,0.0,1.0,0.0,2.0,0.0,27.2488,0.222222222222222,10.0,3.0,1.6577,9.0,10.0,1.0,48.0,1.0,4.0,2.56,20.23,0.0,1.0,1.99111111111111,4.0,1.0,152.045994758606
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,16.0,1.0,1.0,0.0,2.0,0.0,70.2438,0.125,16.0,5.0,4.2956,16.0,14.0625,1.0,84.0,1.0,6.0,4.3491124260355,20.23,6.0,0.0,3.25,0.0,1.0,196.163994789124
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,8.0,2.0,2.0,0.0,0.0,0.0,29.7716,0.0,8.0,3.0,1.0978,8.0,6.125,2.0,36.0,2.0,4.0,2.52,40.46,6.0,0.0,1.48760330578512,0.0,2.0,104.063997268677
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,11.0,0.0,2.0,0.0,1.0,0.0,45.9195,0.0909090909090909,11.0,4.0,2.8768,11.0,9.09090909090909,2.0,52.0,2.0,5.0,3.6,44.08,6.0,1.0,1.97530864197531,2.0,2.0,184.988995552063
-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%2C9H2,28.0,2.0,6.0,0.0,2.0,2.0,91.1036,0.0714285714285714,25.0,11.0,2.9014,28.0,18.3673469387755,2.0,138.0,2.0,12.0,7.55264723378941,100.88,22.0,0.0,3.45303210463734,0.0,4.0,324.202991485596
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,3.0,0.0,1.0,0.0,0.0,0.0,16.333,0.0,4.0,2.0,0.74878,3.0,4.0,0.0,10.0,0.0,3.0,3.0,23.79,0.0,0.0,4.0,1.0,1.0,73.4819984436035
-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%29,12.0,0.0,5.0,0.0,2.0,1.0,34.271,0.166666666666667,12.0,5.0,-2.1914,12.0,10.0833333333333,0.0,56.0,2.0,6.0,4.296875,93.15,6.0,0.0,2.77777777777778,0.0,3.0,162.079996109009
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,14.0,1.0,1.0,0.0,1.0,0.0,53.5428,0.0714285714285714,13.0,6.0,3.0592,14.0,9.55102040816327,1.0,64.0,1.0,7.0,4.48148148148148,20.23,12.0,0.0,2.26843100189036,0.0,1.0,160.130995750427
-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%2C1-5H3,17.0,0.0,4.0,0.0,12.0,0.0,72.8347,0.705882352941177,18.0,9.0,0.299300000000001,17.0,18.0,1.0,72.0,1.0,10.0,12.0554016620499,41.36,0.0,0.0,9.6,0.0,4.0,234.145994186401
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,11.0,0.0,1.0,0.0,2.0,0.0,45.9185,0.181818181818182,11.0,6.0,2.6225,11.0,9.09090909090909,0.0,50.0,0.0,7.0,4.13265306122449,17.07,6.0,0.0,2.5,0.0,1.0,136.108996391296
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,7.0,0.0,1.0,5.0,3.0,0.0,34.683,0.428571428571429,8.0,4.0,1.8675,7.0,8.0,0.0,30.0,0.0,5.0,3.9375,17.07,0.0,0.0,2.8125,0.0,1.0,100.0759973526
-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%29,19.0,0.0,3.0,6.0,9.0,0.0,80.7108,0.473684210526316,19.0,12.0,5.0338,19.0,17.0526315789474,1.0,82.0,1.0,13.0,10.7479338842975,41.82,6.0,1.0,8.0,0.0,3.0,238.180994033813
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,4.0,0.0,0.0,2.0,2.0,0.0,28.702,0.5,5.0,3.0,2.1814,4.0,5.0,0.0,14.0,0.0,4.0,4.0,0.0,0.0,0.0,4.0,1.0,0.0,127.947998046875
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,10.0,0.0,2.0,4.0,7.0,0.0,45.298,0.7,11.0,8.0,2.2959,10.0,11.0,0.0,40.0,0.0,9.0,8.1,26.3,0.0,0.0,7.90123456790123,0.0,2.0,140.096996307373
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,12.0,0.0,0.0,2.0,1.0,0.0,54.4862,0.0833333333333333,12.0,5.0,0.1977,12.0,10.0833333333333,2.0,62.0,0.0,6.0,3.04709141274238,55.28,0.0,0.0,2.77777777777778,0.0,0.0,148.123996734619
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,16.0,0.0,1.0,0.0,2.0,0.0,52.874,0.125,15.0,9.0,3.7571,16.0,11.484375,0.0,74.0,0.0,10.0,5.36507936507936,9.23,12.0,0.0,3.5,2.0,1.0,198.126994132996
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,5.0,0.0,1.0,3.0,3.0,0.0,25.589,0.6,6.0,4.0,1.3755,5.0,6.0,0.0,18.0,0.0,5.0,5.0,17.07,0.0,0.0,5.33333333333333,0.0,1.0,76.0539979934692
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,13.0,0.0,2.0,0.0,3.0,0.0,50.8454,0.230769230769231,13.0,6.0,2.0989,13.0,11.0769230769231,1.0,60.0,0.0,7.0,5.0242214532872,81.07,6.0,0.0,3.0,0.0,4.0,172.098996162415
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,9.0,0.0,2.0,2.0,7.0,0.0,55.232,0.777777777777778,10.0,8.0,3.2728,9.0,10.0,0.0,34.0,0.0,9.0,9.0,50.6,0.0,0.0,9.14285714285714,0.0,2.0,160.22200012207
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,3.0,0.0,0.0,1.0,1.0,0.0,24.085,0.333333333333333,4.0,2.0,1.7913,3.0,4.0,0.0,10.0,0.0,3.0,3.0,0.0,0.0,0.0,4.0,1.0,0.0,115.93699836731
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,6.0,0.0,0.0,6.0,0.0,0.0,27.702,0.0,6.0,2.0,2.3406,6.0,4.16666666666667,0.0,24.0,0.0,3.0,2.22222222222222,0.0,0.0,0.0,1.33333333333333,0.0,0.0,72.0659980773926
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,3.0,0.0,1.0,1.0,0.0,0.0,15.904,0.0,4.0,2.0,0.91998,3.0,4.0,0.0,10.0,0.0,3.0,3.0,23.79,0.0,0.0,4.0,0.0,1.0,50.0399990081787
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,8.0,1.0,2.0,0.0,0.0,1.0,30.9118,0.0,8.0,3.0,1.4406,8.0,6.125,1.0,36.0,1.0,4.0,2.52,33.12,6.0,0.0,1.48760330578512,1.0,2.0,125.513997077942
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,14.0,0.0,2.0,0.0,4.0,0.0,58.4305,0.285714285714286,14.0,6.0,2.477,14.0,12.0714285714286,0.0,64.0,0.0,7.0,5.77777777777778,20.31,6.0,0.0,3.27272727272727,0.0,2.0,174.13799571991
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,5.0,0.0,1.0,0.0,1.0,0.0,26.762,0.2,6.0,2.0,1.4313,5.0,6.0,0.0,24.0,0.0,3.0,1.63265306122449,9.23,0.0,0.0,5.33333333333333,0.0,1.0,76.0539979934692
-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-,16.0,1.0,3.0,0.0,2.0,0.0,58.7248,0.125,15.0,9.0,3.8076,16.0,11.484375,1.0,72.0,1.0,10.0,5.915,44.95,12.0,0.0,3.8109640831758,0.0,3.0,188.144995689392
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,5.0,0.0,0.0,0.0,2.0,0.0,30.58,0.4,6.0,3.0,2.0202,5.0,6.0,0.0,20.0,0.0,4.0,3.2,0.0,0.0,0.0,3.0,2.0,0.0,118.949996948242
-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%2C1-4H3,18.0,0.0,8.0,0.0,11.0,0.0,77.791,0.611111111111111,19.0,8.0,2.7724,18.0,19.0,0.0,82.0,0.0,9.0,9.8336483931947,138.26,0.0,0.0,7.3728,0.0,8.0,311.21199798584
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,12.0,0.0,0.0,10.0,0.0,0.0,41.662,0.0,10.0,3.0,2.8326,12.0,5.625,0.0,60.0,0.0,4.0,1.77777777777778,0.0,0.0,0.0,0.777777777777778,0.0,0.0,120.109996795654
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,9.0,0.0,2.0,4.0,5.0,0.0,38.928,0.555555555555556,10.0,8.0,2.37416,9.0,10.0,0.0,34.0,0.0,9.0,9.0,47.58,0.0,0.0,9.14285714285714,0.0,2.0,124.101997375488
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,11.0,0.0,1.0,0.0,1.0,0.0,46.4665,0.0909090909090909,11.0,5.0,3.196,11.0,9.09090909090909,0.0,52.0,0.0,6.0,3.6,17.07,6.0,0.0,2.21453287197232,2.0,1.0,182.992995262146
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,6.0,0.0,1.0,3.0,3.0,0.0,30.206,0.5,7.0,4.0,1.7656,6.0,7.0,0.0,24.0,0.0,5.0,4.16666666666667,17.07,0.0,0.0,6.0,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,14.0,0.0,0.0,0.0,2.0,0.0,56.1667,0.142857142857143,13.0,7.0,3.4302,14.0,9.55102040816327,1.0,62.0,1.0,8.0,5.0242214532872,12.03,12.0,0.0,3.0,0.0,1.0,158.138996124268
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,10.0,1.0,1.0,0.0,0.0,0.0,42.3178,0.0,10.0,4.0,2.3174,10.0,8.1,1.0,48.0,1.0,5.0,2.93877551020408,20.23,6.0,0.0,1.75,0.0,1.0,124.097996711731
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,13.0,0.0,5.0,0.0,9.0,0.0,73.22,0.692307692307692,14.0,8.0,4.4208,13.0,14.0,0.0,56.0,0.0,9.0,8.32,110.96,0.0,0.0,7.04,0.0,5.0,255.261001586914
-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%2Fs1,14.0,0.0,1.0,2.0,1.0,0.0,53.6578,0.0714285714285714,13.0,6.0,2.7051,14.0,9.55102040816327,1.0,64.0,1.0,7.0,4.48148148148148,20.23,6.0,1.0,2.26843100189036,0.0,1.0,160.130995750427
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,9.0,0.0,0.0,0.0,3.0,0.0,44.1967,0.333333333333333,10.0,5.0,-1.2291,9.0,10.0,1.0,36.0,1.0,6.0,7.11111111111111,4.44,0.0,0.0,5.53086419753086,0.0,0.0,122.105997085571
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,5.0,0.0,1.0,0.0,3.0,0.0,26.5532,0.6,6.0,4.0,-1.438,5.0,6.0,2.0,18.0,1.0,5.0,5.0,36.84,0.0,1.0,5.33333333333333,0.0,1.0,78.0499982833862
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,5.0,0.0,0.0,0.0,1.0,0.0,29.628,0.2,6.0,4.0,2.1386,5.0,6.0,0.0,18.0,0.0,5.0,5.0,0.0,0.0,0.0,5.33333333333333,0.0,0.0,72.0659980773926
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,9.0,0.0,2.0,0.0,3.0,0.0,54.688,0.333333333333333,10.0,4.0,3.9648,9.0,10.0,0.0,46.0,0.0,5.0,2.93877551020408,50.6,0.0,0.0,9.14285714285714,0.0,2.0,160.22200012207
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,18.0,0.0,2.0,0.0,3.0,0.0,68.3655,0.166666666666667,17.0,9.0,4.5982,18.0,13.4320987654321,0.0,84.0,0.0,10.0,6.25,26.3,12.0,0.0,3.72889417360285,2.0,2.0,259.046993255615
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,11.0,0.0,1.0,2.0,3.0,0.0,49.4664,0.272727272727273,11.0,7.0,2.6114,11.0,9.09090909090909,1.0,48.0,0.0,8.0,4.79289940828402,26.02,6.0,0.0,3.26530612244898,0.0,1.0,134.116996765137
-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%2C1-2H3,18.0,0.0,4.0,0.0,8.0,0.0,66.902,0.444444444444444,18.0,8.0,1.9715,18.0,16.0555555555556,0.0,80.0,0.0,9.0,8.99173553719008,52.6,6.0,0.0,5.68047337278106,0.0,4.0,232.149993896484
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,17.0,0.0,4.0,6.0,13.0,0.0,70.202,0.764705882352941,18.0,14.0,3.2334,17.0,18.0,0.0,70.0,0.0,15.0,13.4320987654321,52.6,0.0,0.0,13.2871972318339,0.0,4.0,232.149993896484
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,8.0,0.0,1.0,0.0,3.0,0.0,39.346,0.375,9.0,5.0,2.3218,8.0,9.0,0.0,34.0,0.0,6.0,4.83950617283951,17.07,0.0,0.0,8.0,0.0,1.0,112.086997032166
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,7.0,0.0,0.0,5.0,5.0,0.0,42.553,0.714285714285714,8.0,6.0,3.3517,7.0,8.0,0.0,26.0,0.0,7.0,7.0,0.0,0.0,0.0,7.2,1.0,0.0,163.980997085571
-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%2C1H3,16.0,1.0,1.0,7.0,8.0,0.0,69.8038,0.5,16.0,12.0,4.6853,16.0,14.0625,1.0,68.0,1.0,13.0,9.07407407407407,20.23,6.0,0.0,7.05817174515235,0.0,1.0,196.163994789124
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,1.0,3.0,0.0,1.0,0.0,43.5046,0.0909090909090909,11.0,5.0,2.0001,11.0,9.09090909090909,2.0,50.0,2.0,6.0,4.13265306122449,52.82,6.0,1.0,2.84444444444444,0.0,3.0,142.09299659729
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,5.0,0.0,1.0,3.0,2.0,0.0,25.519,0.4,6.0,3.0,1.2314,5.0,6.0,0.0,20.0,0.0,4.0,3.2,17.07,0.0,0.0,5.33333333333333,0.0,1.0,76.0539979934692
-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-,23.0,0.0,4.0,1.0,4.0,2.0,78.9502,0.173913043478261,21.0,12.0,2.9351,23.0,15.8790170132325,0.0,106.0,0.0,13.0,8.02222222222222,38.77,6.0,0.0,4.48753462603878,0.0,4.0,266.190993309021
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,13.0,1.0,4.0,0.0,3.0,0.0,46.5983,0.230769230769231,13.0,6.0,1.2219,13.0,11.0769230769231,1.0,60.0,1.0,7.0,5.0242214532872,55.76,6.0,0.0,2.47933884297521,0.0,4.0,172.094995498657
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,10.0,1.0,2.0,0.0,1.0,1.0,34.7238,0.1,10.0,4.0,1.2186,10.0,8.1,1.0,46.0,1.0,5.0,3.40828402366864,78.94,6.0,0.0,1.99111111111111,0.0,4.0,136.065997123718
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,16.0,0.0,2.0,0.0,3.0,0.0,61.6284,0.1875,15.0,8.0,2.8478,16.0,11.484375,1.0,72.0,0.0,9.0,5.915,35.25,12.0,0.0,3.8109640831758,0.0,2.0,186.148995399475
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,12.0,0.0,0.0,8.0,10.0,0.0,62.0774,0.833333333333333,13.0,11.0,2.7104,12.0,13.0,1.0,46.0,0.0,12.0,12.0,16.61,0.0,0.0,12.0,0.0,0.0,158.138996124268
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,11.0,0.0,5.0,0.0,4.0,0.0,53.1588,0.363636363636364,12.0,7.0,1.6742,11.0,12.0,1.0,50.0,1.0,8.0,5.61224489795918,79.48,0.0,1.0,6.25,0.0,5.0,176.15599822998
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,8.0,0.0,1.0,5.0,5.0,0.0,39.44,0.625,9.0,6.0,2.5458,8.0,9.0,0.0,32.0,0.0,7.0,6.125,17.07,0.0,0.0,8.0,0.0,1.0,112.086997032166
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,5.0,0.0,1.0,0.0,0.0,1.0,20.053,0.0,5.0,1.0,0.7968,5.0,3.2,0.0,20.0,0.0,2.0,1.44,9.23,0.0,0.0,0.64,0.0,1.0,64.0429983139038
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,11.0,0.0,2.0,2.0,9.0,0.0,64.466,0.818181818181818,12.0,10.0,4.053,11.0,12.0,0.0,42.0,0.0,11.0,11.0,50.6,0.0,0.0,11.1111111111111,0.0,2.0,184.243999481201
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,7.0,0.0,2.0,2.0,3.0,0.0,29.694,0.428571428571429,8.0,6.0,1.59396,7.0,8.0,0.0,26.0,0.0,7.0,7.0,47.58,0.0,0.0,7.2,0.0,2.0,100.079998016357
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,8.0,0.0,1.0,0.0,0.0,1.0,41.6877,0.0,8.0,3.0,2.6972,8.0,6.125,1.0,38.0,1.0,4.0,2.08264462809917,28.68,5.0,0.0,1.25,3.0,1.0,303.758996963501
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,16.0,2.0,3.0,0.0,2.0,0.0,56.2876,0.125,15.0,9.0,2.8901,16.0,11.484375,2.0,74.0,2.0,10.0,5.36507936507936,49.69,12.0,0.0,3.5,0.0,3.0,192.128994941711
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,9.0,1.0,2.0,0.0,1.0,0.0,33.4943,0.111111111111111,9.0,4.0,1.2047,9.0,7.11111111111111,1.0,40.0,1.0,5.0,3.2396694214876,37.3,6.0,0.0,1.70414201183432,0.0,2.0,116.074996948242
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,10.0,1.0,2.0,0.0,1.0,0.0,41.1943,0.1,10.0,4.0,1.9672,10.0,8.1,1.0,46.0,1.0,5.0,3.40828402366864,37.3,6.0,0.0,1.99111111111111,1.0,2.0,195.978996276855
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,9.0,0.0,1.0,4.0,3.0,0.0,43.5288,0.333333333333333,10.0,5.0,1.8068,9.0,10.0,1.0,42.0,1.0,6.0,4.0,20.23,0.0,1.0,5.53086419753086,0.0,1.0,124.097996711731
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,8.0,1.0,1.0,0.0,0.0,0.0,32.8438,0.0,8.0,4.0,1.7006,8.0,6.125,1.0,36.0,1.0,5.0,2.52,20.23,6.0,0.0,1.8,0.0,1.0,100.0759973526
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,9.0,0.0,1.0,0.0,1.0,0.0,36.5665,0.111111111111111,9.0,4.0,1.8075,9.0,7.11111111111111,0.0,40.0,0.0,5.0,3.2396694214876,17.07,6.0,0.0,1.70414201183432,0.0,1.0,112.086997032166
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,11.0,0.0,2.0,0.0,2.0,0.0,42.7915,0.181818181818182,11.0,6.0,2.1266,11.0,9.09090909090909,0.0,50.0,0.0,7.0,4.13265306122449,26.3,6.0,0.0,2.5,1.0,2.0,163.538995742798
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,12.0,0.0,3.0,0.0,4.0,1.0,44.747,0.333333333333333,12.0,6.0,1.2847,12.0,10.0833333333333,0.0,54.0,0.0,7.0,4.88888888888889,35.53,0.0,0.0,3.515625,0.0,3.0,156.095995903015
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,14.0,1.0,1.0,0.0,2.0,0.0,41.9308,0.142857142857143,14.0,5.0,2.8424,14.0,12.0714285714286,1.0,70.0,1.0,6.0,4.24489795918367,66.05,6.0,0.0,2.99432892249527,3.0,3.0,203.074994087219
-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-1,10.0,0.0,3.0,0.0,1.0,0.0,31.5915,0.1,10.0,4.0,0.1939,10.0,8.1,0.0,46.0,2.0,5.0,3.40828402366864,63.19,6.0,0.0,1.99111111111111,0.0,1.0,132.073996543884
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,5.0,0.0,1.0,0.0,2.0,0.0,33.5948,0.4,6.0,3.0,1.1371,5.0,6.0,1.0,20.0,1.0,4.0,3.2,20.23,0.0,1.0,3.0,2.0,1.0,211.839997291565
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,6.0,0.0,0.0,0.0,1.0,0.0,35.784,0.166666666666667,7.0,2.0,3.1603,6.0,7.0,0.0,30.0,0.0,3.0,1.85185185185185,0.0,0.0,0.0,2.66666666666667,5.0,0.0,201.286994934082
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,9.0,1.0,1.0,0.0,1.0,0.0,37.4848,0.111111111111111,9.0,5.0,1.9546,9.0,7.11111111111111,1.0,40.0,1.0,6.0,3.2396694214876,20.23,6.0,0.0,2.0,0.0,1.0,112.086997032166
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,12.0,1.0,1.0,0.0,0.0,0.0,45.6128,0.0,11.0,4.0,2.5454,12.0,7.63888888888889,1.0,56.0,1.0,5.0,3.1640625,20.23,11.0,0.0,1.45124716553288,0.0,1.0,136.108996391296
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,4.0,0.0,1.0,0.0,1.0,0.0,20.427,0.25,5.0,3.0,1.08608,4.0,5.0,0.0,14.0,0.0,4.0,4.0,23.79,0.0,0.0,4.0,0.0,1.0,62.0509986877441
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,12.0,0.0,1.0,0.0,1.0,0.0,36.159,0.0833333333333333,12.0,5.0,2.57708,12.0,10.0833333333333,0.0,58.0,0.0,6.0,3.80622837370242,23.79,6.0,0.0,2.77777777777778,3.0,1.0,167.088994979858
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,0.0,0.0,0.0,2.0,0.0,48.823,0.153846153846154,13.0,5.0,2.8578,13.0,11.0769230769231,0.0,62.0,0.0,6.0,4.48148148148148,91.64,6.0,0.0,2.72108843537415,0.0,4.0,176.086996078491
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,10.0,0.0,2.0,0.0,1.0,0.0,43.5995,0.1,10.0,4.0,2.3325,10.0,8.1,2.0,46.0,2.0,5.0,3.40828402366864,44.08,6.0,1.0,2.28571428571429,1.0,2.0,193.986996650696
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,14.0,0.0,2.0,0.0,3.0,0.0,51.6135,0.214285714285714,14.0,6.0,2.558,14.0,12.0714285714286,0.0,66.0,0.0,7.0,5.18559556786704,72.12,6.0,0.0,2.99432892249527,1.0,4.0,209.543994903564
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,14.0,0.0,0.0,0.0,6.0,1.0,59.378,0.428571428571429,14.0,10.0,-1.8278,14.0,12.0714285714286,4.0,60.0,2.0,11.0,7.3125,64.16,0.0,0.0,4.88888888888889,0.0,0.0,176.137996673584
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,13.0,0.0,4.0,2.0,9.0,0.0,51.734,0.692307692307692,14.0,10.0,1.673,13.0,14.0,0.0,54.0,0.0,11.0,9.55102040816327,52.6,0.0,0.0,9.37278106508876,0.0,4.0,184.105995178223
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,9.0,1.0,1.0,0.0,0.0,0.0,38.1268,0.0,9.0,4.0,2.699,9.0,7.11111111111111,1.0,42.0,1.0,5.0,2.72222222222222,20.23,6.0,0.0,1.70414201183432,2.0,1.0,158.970995903015
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,9.0,0.0,1.0,4.0,0.0,0.0,31.4548,0.0,8.0,3.0,1.1673,9.0,4.83950617283951,1.0,44.0,1.0,4.0,1.49112426035503,20.23,0.0,1.0,0.622837370242215,0.0,1.0,100.0759973526
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,9.0,0.0,1.0,0.0,4.0,0.0,45.3215,0.444444444444444,10.0,4.0,-0.3196,9.0,10.0,2.0,40.0,2.0,5.0,4.7603305785124,24.67,0.0,1.0,3.70247933884298,0.0,1.0,126.093997001648
-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,20.0,0.0,1.0,0.0,2.0,1.0,75.109,0.1,18.0,9.0,4.4156,20.0,13.005,0.0,92.0,0.0,10.0,6.43786982248521,12.89,18.0,0.0,3.32179930795848,0.0,1.0,218.193994522095
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,13.0,0.0,5.0,0.0,9.0,0.0,66.3155,0.692307692307692,14.0,8.0,3.6538,13.0,14.0,0.0,56.0,0.0,9.0,8.32,95.94,0.0,0.0,7.04,0.0,5.0,239.192999839783
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,5.0,0.0,0.0,2.0,1.0,0.0,29.3221,0.2,6.0,2.0,0.2728,5.0,6.0,1.0,22.0,0.0,3.0,2.22222222222222,27.64,0.0,0.0,3.0,0.0,0.0,74.0619983673096
-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%2C1-2H3,20.0,0.0,4.0,4.0,10.0,0.0,76.823,0.5,20.0,12.0,3.6004,20.0,18.05,0.0,88.0,0.0,13.0,10.6875,52.6,6.0,0.0,6.54934601664685,0.0,4.0,256.171993255615
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,9.0,0.0,0.0,0.0,1.0,0.0,40.531,0.111111111111111,9.0,4.0,2.81,9.0,7.11111111111111,0.0,40.0,0.0,5.0,3.2396694214876,0.0,6.0,0.0,2.0,0.0,0.0,108.098997116089
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,12.0,1.0,1.0,0.0,0.0,0.0,53.1568,0.0,12.0,4.0,4.6592,12.0,10.0833333333333,1.0,60.0,1.0,5.0,3.39506172839506,20.23,6.0,0.0,1.5625,5.0,1.0,265.329993247986
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,6.0,0.0,0.0,0.0,3.0,0.0,35.1487,0.5,7.0,4.0,-0.2402,6.0,7.0,1.0,24.0,1.0,5.0,4.16666666666667,4.44,0.0,0.0,6.0,1.0,0.0,109.5149974823
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,17.0,0.0,4.0,0.0,5.0,0.0,57.943,0.294117647058824,17.0,8.0,1.6912,17.0,15.0588235294118,0.0,80.0,0.0,9.0,6.80529300567108,98.42,6.0,0.0,3.72889417360285,0.0,6.0,230.110994338989
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,8.0,1.0,2.0,0.0,0.0,1.0,33.6018,0.0,8.0,3.0,1.5497,8.0,6.125,1.0,36.0,1.0,4.0,2.52,33.12,6.0,0.0,1.48760330578512,1.0,2.0,169.964997291565
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,4.0,0.0,1.0,2.0,2.0,0.0,20.972,0.5,5.0,3.0,0.9854,4.0,5.0,0.0,14.0,0.0,4.0,4.0,17.07,0.0,0.0,4.0,0.0,1.0,64.0429983139038
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,12.0,0.0,3.0,0.0,0.0,1.0,51.882,0.0,11.0,5.0,3.2384,12.0,7.63888888888889,1.0,58.0,1.0,6.0,2.80276816608997,79.93,10.0,0.0,1.45124716553288,1.0,2.0,197.670999526978
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,11.0,0.0,1.0,0.0,0.0,0.0,50.8944,0.0,11.0,4.0,3.8824,11.0,9.09090909090909,1.0,54.0,0.0,5.0,3.1640625,26.02,6.0,0.0,1.6,4.0,1.0,227.884994506836
-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-1,18.0,0.0,1.0,0.0,2.0,0.0,61.7245,0.111111111111111,17.0,6.0,3.8464,18.0,13.4320987654321,0.0,88.0,1.0,7.0,5.32544378698225,114.7,11.0,0.0,2.56,0.0,4.0,228.11899471283
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,13.0,0.0,0.0,6.0,0.0,0.0,45.9251,0.0,11.0,3.0,1.1971,13.0,6.50887573964497,1.0,68.0,0.0,4.0,1.83673469387755,27.64,0.0,0.0,0.877914951989026,0.0,0.0,134.116996765137
-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%2Fs1,24.0,0.0,2.0,10.0,2.0,0.0,87.5935,0.0833333333333333,22.0,9.0,3.8715,24.0,16.84375,0.0,124.0,1.0,10.0,5.81717451523546,40.13,0.0,0.0,2.60631001371742,0.0,1.0,272.217992782593
-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,17.0,0.0,1.0,0.0,2.0,0.0,64.7158,0.117647058823529,16.0,7.0,2.5557,17.0,12.4567474048443,1.0,80.0,1.0,8.0,5.55765595463138,20.23,12.0,1.0,2.65140478668054,0.0,1.0,196.163994789124
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,8.0,1.0,2.0,0.0,0.0,1.0,30.9118,0.0,8.0,3.0,1.4406,8.0,6.125,1.0,36.0,1.0,4.0,2.52,33.12,6.0,0.0,1.8,1.0,2.0,125.513997077942
-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%2C1-5H3,19.0,0.0,6.0,0.0,7.0,1.0,79.249,0.368421052631579,19.0,8.0,4.2353,19.0,17.0526315789474,0.0,90.0,0.0,9.0,7.69526627218935,95.37,6.0,0.0,5.47919143876338,0.0,6.0,283.183997154236
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,8.0,0.0,0.0,0.0,0.0,0.0,35.916,0.0,8.0,4.0,2.3034,8.0,6.125,0.0,36.0,0.0,5.0,2.52,0.0,6.0,0.0,1.8,0.0,0.0,96.0879974365234
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,8.0,0.0,2.0,0.0,1.0,1.0,29.6245,0.125,8.0,4.0,0.8941,8.0,6.125,0.0,34.0,0.0,5.0,3.11111111111111,29.96,6.0,0.0,1.8,0.0,2.0,102.071997642517
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,8.0,0.0,0.0,5.0,5.0,0.0,43.2431,0.625,9.0,6.0,1.5872,8.0,9.0,1.0,32.0,0.0,7.0,6.125,27.64,0.0,0.0,8.0,0.0,0.0,110.094997406006
-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%2Fs1,24.0,0.0,2.0,9.0,1.0,0.0,87.6635,0.0416666666666667,22.0,9.0,4.0156,24.0,16.84375,0.0,124.0,1.0,10.0,5.81717451523546,40.13,0.0,0.0,2.60631001371742,0.0,1.0,272.217992782593
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,12.0,0.0,2.0,5.0,5.0,1.0,47.873,0.416666666666667,12.0,8.0,2.6624,12.0,10.0833333333333,0.0,52.0,0.0,9.0,5.61224489795918,26.3,0.0,0.0,4.0,0.0,2.0,152.107995986938
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,12.0,0.0,0.0,0.0,2.0,0.0,55.233,0.166666666666667,12.0,6.0,3.6271,12.0,10.0833333333333,0.0,58.0,0.0,7.0,3.80622837370242,0.0,6.0,0.0,2.77777777777778,0.0,0.0,144.131996154785
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,13.0,0.0,2.0,0.0,4.0,0.0,55.3905,0.307692307692308,13.0,7.0,2.3453,13.0,11.0769230769231,0.0,58.0,0.0,8.0,5.671875,20.31,6.0,0.0,3.0,0.0,2.0,162.126996040344
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,11.0,1.0,2.0,0.0,0.0,0.0,48.2218,0.0,11.0,5.0,2.78888,11.0,9.09090909090909,1.0,52.0,1.0,6.0,3.6,44.02,6.0,0.0,1.97530864197531,2.0,2.0,273.890995979309
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,9.0,1.0,2.0,0.0,1.0,0.0,34.6588,0.111111111111111,9.0,4.0,1.4008,9.0,7.11111111111111,1.0,40.0,1.0,5.0,3.2396694214876,29.46,6.0,0.0,2.0,0.0,2.0,116.074996948242
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,16.0,0.0,4.0,0.0,2.0,1.0,56.034,0.125,15.0,7.0,2.5093,16.0,11.484375,0.0,78.0,0.0,8.0,4.47258979206049,60.34,11.0,0.0,2.39714625445898,0.0,3.0,212.188997268677
-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,22.0,0.0,1.0,0.0,3.0,0.0,85.8345,0.136363636363636,20.0,7.0,3.326,22.0,14.9173553719008,0.0,104.0,0.0,8.0,6.84,26.88,18.0,0.0,3.12244897959184,0.0,1.0,263.170994758606
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,9.0,0.0,2.0,0.0,0.0,1.0,34.1894,0.0,9.0,3.0,0.851,9.0,7.11111111111111,2.0,42.0,2.0,4.0,2.72222222222222,52.53,6.0,0.0,2.0,1.0,2.0,137.528997421265
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,13.0,0.0,3.0,0.0,5.0,0.0,52.8266,0.384615384615385,13.0,6.0,0.4776,13.0,11.0769230769231,2.0,56.0,2.0,7.0,6.45333333333333,43.7,6.0,2.0,3.7037037037037,0.0,3.0,166.114995956421
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,9.0,0.0,1.0,3.0,0.0,0.0,36.8678,0.0,9.0,4.0,1.3148,9.0,7.11111111111111,1.0,42.0,1.0,5.0,2.72222222222222,20.23,0.0,1.0,1.70414201183432,0.0,1.0,112.086997032166
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,14.0,0.0,0.0,0.0,2.0,1.0,51.7405,0.142857142857143,13.0,7.0,1.7869,14.0,9.55102040816327,2.0,62.0,1.0,8.0,5.0242214532872,21.05,6.0,0.0,3.0,0.0,0.0,160.134996414185
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,13.0,1.0,1.0,0.0,2.0,0.0,45.7508,0.153846153846154,13.0,5.0,2.255,13.0,11.0769230769231,1.0,62.0,1.0,6.0,4.48148148148148,111.87,6.0,0.0,2.47933884297521,0.0,5.0,180.074995994568
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,9.0,0.0,1.0,0.0,0.0,0.0,40.6014,0.0,9.0,4.0,2.2306,9.0,7.11111111111111,1.0,42.0,0.0,5.0,2.72222222222222,26.02,6.0,0.0,1.70414201183432,1.0,1.0,133.536996841431
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,3.0,0.0,1.0,0.0,1.0,0.0,16.261,0.333333333333333,4.0,2.0,0.3713,3.0,4.0,0.0,10.0,0.0,3.0,3.0,17.07,0.0,0.0,4.0,0.0,1.0,52.0319986343384
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,10.0,1.0,1.0,0.0,1.0,0.0,36.9288,0.1,10.0,5.0,1.8236,10.0,8.1,1.0,46.0,1.0,6.0,3.40828402366864,66.05,6.0,0.0,2.28571428571429,0.0,3.0,134.069996833801
-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,19.0,0.0,2.0,0.0,1.0,1.0,67.92,0.0526315789473684,17.0,8.0,3.46,19.0,12.0554016620499,0.0,90.0,0.0,9.0,5.32544378698225,30.21,17.0,0.0,2.56,0.0,1.0,212.162994384766
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,12.0,0.0,1.0,2.0,0.0,1.0,45.527,0.0,11.0,3.0,2.7441,12.0,7.63888888888889,0.0,64.0,0.0,4.0,2.025,9.23,0.0,0.0,1.11111111111111,0.0,1.0,136.108996391296
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,0.0,1.0,0.0,0.0,0.0,35.8644,0.0,8.0,4.0,1.9222,8.0,6.125,1.0,36.0,0.0,5.0,2.52,26.02,6.0,0.0,1.8,1.0,1.0,121.525997161865
-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%29,10.0,0.0,0.0,0.0,2.0,0.0,44.6301,0.2,10.0,5.0,0.8595,10.0,8.1,1.0,44.0,0.0,6.0,4.0,27.64,6.0,0.0,3.11111111111111,0.0,0.0,122.105997085571
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,7.0,0.0,1.0,3.0,3.0,0.0,34.3648,0.428571428571429,8.0,5.0,1.1707,7.0,8.0,1.0,28.0,1.0,6.0,5.14285714285714,20.23,0.0,1.0,5.0,0.0,1.0,100.0759973526
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,7.0,0.0,1.0,0.0,0.0,1.0,28.974,0.0,7.0,3.0,1.39,7.0,5.14285714285714,0.0,30.0,0.0,4.0,2.34375,12.89,6.0,0.0,1.5,0.0,1.0,86.072998046875
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,6.0,0.0,1.0,0.0,3.0,0.0,31.0178,0.5,7.0,4.0,1.1094,6.0,7.0,1.0,24.0,1.0,5.0,4.16666666666667,20.23,0.0,1.0,3.84,0.0,1.0,88.0649976730347
-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%2Fs1,11.0,0.0,1.0,7.0,1.0,0.0,47.3498,0.0909090909090909,11.0,5.0,2.4395,11.0,9.09090909090909,1.0,52.0,1.0,6.0,3.6,20.23,0.0,1.0,2.21453287197232,0.0,1.0,136.108996391296
-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%29,17.0,1.0,3.0,0.0,2.0,0.0,63.3746,0.117647058823529,16.0,8.0,3.0285,17.0,12.4567474048443,2.0,78.0,2.0,9.0,6.07438016528926,52.82,12.0,1.0,3.49519890260631,0.0,3.0,202.147994995117
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,15.0,0.0,2.0,0.0,2.0,1.0,54.1115,0.133333333333333,14.0,7.0,2.3126,15.0,10.5155555555556,0.0,68.0,0.0,8.0,5.18559556786704,29.96,12.0,0.0,2.75,0.0,2.0,174.13799571991
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,10.0,0.0,0.0,0.0,1.0,0.0,40.001,0.1,10.0,4.0,2.4264,10.0,8.1,0.0,46.0,0.0,5.0,3.40828402366864,45.82,6.0,0.0,2.28571428571429,0.0,2.0,130.081996917725
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,5.0,0.0,0.0,0.0,0.0,1.0,20.7927,0.0,5.0,1.0,1.0147,5.0,3.2,1.0,20.0,1.0,2.0,1.44,15.79,5.0,0.0,0.64,0.0,0.0,62.0509986877441
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,10.0,0.0,2.0,0.0,0.0,0.0,40.5794,0.0,10.0,4.0,1.79388,10.0,8.1,1.0,46.0,0.0,5.0,3.40828402366864,49.81,6.0,0.0,1.99111111111111,1.0,2.0,147.543996810913
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,7.0,0.0,2.0,0.0,2.0,0.0,31.519,0.285714285714286,8.0,3.0,1.348,7.0,8.0,0.0,34.0,0.0,4.0,2.52,26.3,0.0,0.0,7.2,0.0,2.0,104.063997268677
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,15.0,0.0,1.0,0.0,0.0,1.0,53.72,0.0,13.0,5.0,3.586,15.0,8.32,0.0,72.0,0.0,6.0,3.29251700680272,13.14,15.0,0.0,1.33333333333333,0.0,0.0,160.130995750427
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,14.0,0.0,1.0,4.0,2.0,0.0,60.153,0.142857142857143,14.0,6.0,3.6582,14.0,12.0714285714286,0.0,68.0,0.0,7.0,4.68,17.07,0.0,0.0,3.27272727272727,0.0,1.0,172.141995429993
-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,25.0,0.0,4.0,0.0,6.0,0.0,88.8165,0.24,23.0,9.0,5.3315,25.0,17.8112,0.0,116.0,0.0,10.0,8.90909090909091,54.57,18.0,0.0,5.78566732412886,0.0,4.0,311.167993545532
-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%29,13.0,0.0,2.0,0.0,2.0,0.0,53.6599,0.153846153846154,13.0,6.0,2.083,13.0,11.0769230769231,1.0,64.0,0.0,7.0,4.02216066481994,43.09,6.0,0.0,3.0,0.0,2.0,162.126996040344
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,10.0,0.0,1.0,8.0,8.0,0.0,49.6958,0.8,11.0,9.0,3.1194,10.0,11.0,1.0,38.0,1.0,10.0,10.0,20.23,0.0,1.0,10.0,0.0,1.0,136.108996391296
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,11.0,0.0,2.0,0.0,2.0,0.0,44.283,0.181818181818182,11.0,5.0,2.0122,11.0,9.09090909090909,0.0,50.0,0.0,6.0,4.13265306122449,18.46,6.0,0.0,1.97530864197531,0.0,2.0,140.096996307373
-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%2C1-2H3,17.0,0.0,3.0,4.0,8.0,0.0,68.0185,0.470588235294118,17.0,11.0,3.4668,17.0,15.0588235294118,0.0,74.0,0.0,12.0,9.0,35.53,6.0,0.0,5.44444444444444,0.0,3.0,216.150994300842
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,5.0,0.0,1.0,0.0,1.0,0.0,27.3758,0.2,6.0,2.0,1.3489,5.0,6.0,1.0,24.0,1.0,3.0,1.63265306122449,20.23,0.0,1.0,5.33333333333333,3.0,1.0,146.379996299744
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,2.0,0.0,2.0,0.0,0.0,0.0,9.9744,0.0,3.0,1.0,-0.1183,2.0,3.0,1.0,6.0,1.0,2.0,2.0,38.38,0.0,0.0,0.0,0.0,2.0,42.0209999084473
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,14.0,1.0,1.0,0.0,2.0,0.0,50.4878,0.142857142857143,14.0,5.0,2.5634,14.0,12.0714285714286,1.0,68.0,1.0,6.0,4.68,111.87,6.0,0.0,2.75,0.0,5.0,192.085995674133
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,8.0,0.0,2.0,3.0,0.0,0.0,32.3065,0.0,8.0,4.0,1.7807,8.0,6.125,1.0,34.0,1.0,5.0,3.11111111111111,32.59,0.0,0.0,1.8,0.0,2.0,102.071997642517
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,8.0,0.0,0.0,6.0,6.0,0.0,43.2651,0.75,9.0,7.0,1.5888,8.0,9.0,1.0,30.0,0.0,8.0,8.0,27.64,0.0,0.0,8.0,0.0,0.0,110.094997406006
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,7.0,0.0,0.0,0.0,0.0,0.0,31.179,0.0,7.0,3.0,1.995,7.0,5.14285714285714,0.0,30.0,0.0,4.0,2.34375,0.0,6.0,0.0,1.5,0.0,0.0,84.076997756958
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,1.0,3.0,0.0,1.0,0.0,43.5046,0.0909090909090909,11.0,5.0,2.0001,11.0,9.09090909090909,2.0,50.0,2.0,6.0,4.13265306122449,52.82,6.0,1.0,3.26530612244898,0.0,3.0,142.09299659729
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,4.0,0.0,0.0,0.0,1.0,0.0,26.214,0.25,5.0,2.0,2.0289,4.0,5.0,0.0,16.0,0.0,3.0,2.25,0.0,0.0,0.0,4.0,3.0,0.0,130.380996704102
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,10.0,0.0,0.0,0.0,3.0,0.0,44.7464,0.3,10.0,6.0,0.7699,10.0,8.1,1.0,42.0,0.0,7.0,4.7603305785124,16.61,6.0,0.0,3.11111111111111,0.0,0.0,122.105997085571
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,10.0,0.0,1.0,6.0,8.0,0.0,49.869,0.8,11.0,9.0,3.3834,10.0,11.0,0.0,38.0,0.0,10.0,10.0,9.23,0.0,0.0,10.0,0.0,1.0,136.108996391296
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,4.0,0.0,1.0,0.0,0.0,0.0,20.5358,0.0,5.0,3.0,0.00200000000000006,4.0,5.0,1.0,14.0,1.0,4.0,4.0,20.23,0.0,1.0,4.0,0.0,1.0,64.0429983139038
-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%29,16.0,0.0,3.0,0.0,2.0,0.0,60.5638,0.125,15.0,7.0,2.7624,16.0,11.484375,1.0,74.0,1.0,8.0,5.36507936507936,41.82,11.0,1.0,2.76543209876543,0.0,3.0,190.136995315552
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,11.0,0.0,1.0,8.0,8.0,0.0,53.291,0.727272727272727,12.0,9.0,3.7161,11.0,12.0,0.0,44.0,0.0,10.0,9.09090909090909,17.07,0.0,0.0,11.1111111111111,0.0,1.0,148.119996070862
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,7.0,0.0,0.0,0.0,0.0,0.0,31.452,0.0,7.0,3.0,2.34,7.0,5.14285714285714,0.0,30.0,0.0,4.0,2.34375,0.0,6.0,0.0,1.5,1.0,0.0,107.518997192383
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,4.0,0.0,1.0,0.0,0.0,0.0,20.5138,0.0,5.0,2.0,0.0003999999999999,4.0,5.0,1.0,16.0,1.0,3.0,2.25,20.23,0.0,1.0,4.0,0.0,1.0,64.0429983139038
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,8.0,1.0,1.0,0.0,0.0,0.0,33.1168,0.0,8.0,4.0,2.0456,8.0,6.125,1.0,36.0,1.0,5.0,2.52,20.23,6.0,0.0,1.8,1.0,1.0,123.517996788025
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,14.0,0.0,3.0,0.0,4.0,0.0,57.6705,0.285714285714286,14.0,6.0,2.2814,14.0,12.0714285714286,0.0,64.0,0.0,7.0,5.77777777777778,35.53,6.0,0.0,2.99432892249527,1.0,3.0,248.010994911194
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,13.0,1.0,1.0,0.0,2.0,0.0,45.7508,0.153846153846154,13.0,5.0,2.255,13.0,11.0769230769231,1.0,62.0,1.0,6.0,4.48148148148148,111.87,6.0,0.0,2.72108843537415,0.0,5.0,180.074995994568
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,10.0,0.0,1.0,0.0,0.0,0.0,45.8844,0.0,10.0,4.0,3.229,10.0,8.1,1.0,48.0,0.0,5.0,2.93877551020408,26.02,6.0,0.0,1.55017301038062,3.0,1.0,192.431995391846
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,9.0,0.0,2.0,0.0,1.0,1.0,35.4175,0.111111111111111,9.0,3.0,1.2277,9.0,7.11111111111111,0.0,42.0,0.0,4.0,2.72222222222222,22.0,5.0,0.0,1.46938775510204,0.0,1.0,114.082997322083
-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%2C1-3H3,18.0,0.0,5.0,0.0,7.0,0.0,77.3005,0.388888888888889,18.0,9.0,4.6166,18.0,16.0555555555556,0.0,84.0,0.0,10.0,7.55555555555556,105.87,6.0,0.0,5.26748971193416,0.0,5.0,291.224998474121
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,9.0,0.0,3.0,0.0,0.0,1.0,31.7114,0.0,9.0,4.0,-0.0989999999999998,9.0,7.11111111111111,2.0,42.0,2.0,5.0,2.72222222222222,65.42,6.0,0.0,1.70414201183432,0.0,3.0,116.082998275757
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,8.0,0.0,1.0,0.0,0.0,1.0,34.3474,0.0,8.0,4.0,1.2567,8.0,6.125,2.0,36.0,2.0,5.0,2.52,39.64,6.0,0.0,1.8,1.0,1.0,167.972997665405
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,9.0,0.0,1.0,7.0,7.0,0.0,45.0788,0.777777777777778,10.0,8.0,2.7293,9.0,10.0,1.0,34.0,1.0,9.0,9.0,20.23,0.0,1.0,9.14285714285714,0.0,1.0,124.097996711731
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,8.0,0.0,1.0,1.0,3.0,0.0,39.6567,0.375,9.0,4.0,-0.644,8.0,9.0,1.0,36.0,1.0,5.0,3.92,21.51,0.0,0.0,4.5,0.0,1.0,114.082997322083
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,11.0,0.0,0.0,3.0,3.0,0.0,51.0517,0.272727272727273,11.0,5.0,1.2438,11.0,9.09090909090909,1.0,48.0,1.0,6.0,4.79289940828402,4.44,0.0,0.0,2.5,0.0,0.0,134.116996765137
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,10.0,0.0,1.0,0.0,0.0,1.0,35.641,0.0,9.0,3.0,1.6215,10.0,5.76,0.0,46.0,0.0,4.0,2.31952662721893,9.23,6.0,0.0,0.996539792387543,0.0,1.0,112.086997032166
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,6.0,0.0,2.0,1.0,3.0,0.0,26.924,0.5,7.0,4.0,0.9595,6.0,7.0,0.0,24.0,0.0,5.0,4.16666666666667,26.3,0.0,0.0,6.0,0.0,2.0,92.0529975891113
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,7.0,0.0,2.0,2.0,5.0,0.0,45.498,0.714285714285714,8.0,6.0,3.1878,7.0,8.0,0.0,26.0,0.0,7.0,7.0,50.6,0.0,0.0,7.2,0.0,2.0,136.200000762939
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,10.0,1.0,1.0,0.0,0.0,0.0,43.1368,0.0,10.0,4.0,3.3524,10.0,8.1,1.0,48.0,1.0,5.0,2.93877551020408,20.23,6.0,0.0,1.75,3.0,1.0,194.423995018005
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,9.0,0.0,0.0,3.0,6.0,0.0,48.5707,0.666666666666667,10.0,5.0,1.1013,9.0,10.0,1.0,36.0,1.0,6.0,7.11111111111111,4.44,0.0,0.0,5.53086419753086,0.0,0.0,122.105997085571
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,15.0,0.0,6.0,0.0,0.0,2.0,51.196,0.0,14.0,5.0,-1.0293,15.0,10.5155555555556,0.0,76.0,0.0,6.0,3.53875236294896,61.82,10.0,0.0,1.45454545454545,0.0,3.0,184.113996505737
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,4.0,0.0,0.0,0.0,0.0,0.0,23.9564,0.0,5.0,1.0,0.3224,4.0,5.0,0.0,20.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,62.0509986877441
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,10.0,0.0,0.0,0.0,2.0,0.0,45.0907,0.2,10.0,5.0,0.3311,10.0,8.1,1.0,44.0,1.0,6.0,4.0,4.44,6.0,0.0,3.11111111111111,0.0,0.0,122.105997085571
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,8.0,0.0,2.0,0.0,0.0,1.0,30.714,0.0,8.0,3.0,1.5998,8.0,6.125,0.0,38.0,0.0,4.0,2.08264462809917,26.03,5.0,0.0,1.25,0.0,1.0,102.071997642517
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,15.0,0.0,2.0,0.0,3.0,2.0,55.882,0.2,14.0,8.0,2.2618,15.0,10.5155555555556,0.0,66.0,0.0,9.0,5.77777777777778,25.78,12.0,0.0,3.59183673469388,0.0,2.0,172.14599609375
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,8.0,0.0,2.0,0.0,4.0,0.0,35.97,0.5,9.0,5.0,1.2917,8.0,9.0,0.0,34.0,0.0,6.0,4.83950617283951,26.3,0.0,0.0,4.5,0.0,2.0,116.074996948242
-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%2Fs1,24.0,0.0,2.0,3.0,2.0,0.0,87.3455,0.0833333333333333,22.0,9.0,3.5702,24.0,16.84375,0.0,124.0,1.0,10.0,5.81717451523546,40.13,6.0,0.0,2.60631001371742,0.0,1.0,272.217992782593
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,7.0,0.0,0.0,0.0,0.0,1.0,27.5185,0.0,7.0,3.0,0.2165,7.0,5.14285714285714,2.0,30.0,1.0,4.0,2.34375,21.05,0.0,0.0,1.5,0.0,0.0,88.068998336792
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,3.0,0.0,1.0,0.0,1.0,0.0,17.2828,0.333333333333333,4.0,2.0,0.1647,3.0,4.0,1.0,10.0,1.0,3.0,3.0,20.23,0.0,1.0,4.0,0.0,1.0,52.0319986343384
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,8.0,0.0,2.0,0.0,0.0,1.0,28.952,0.0,8.0,4.0,0.95328,8.0,6.125,0.0,34.0,0.0,5.0,3.11111111111111,36.68,6.0,0.0,1.8,0.0,2.0,100.079998016357
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,8.0,0.0,1.0,0.0,1.0,0.0,31.8295,0.125,8.0,4.0,1.4991,8.0,6.125,0.0,34.0,0.0,5.0,3.11111111111111,17.07,6.0,0.0,1.8,0.0,1.0,100.0759973526
-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%29,14.0,1.0,4.0,1.0,2.0,1.0,57.6008,0.142857142857143,14.0,6.0,1.9908,14.0,12.0714285714286,1.0,68.0,1.0,7.0,4.68,55.12,6.0,0.0,2.34319526627219,1.0,3.0,248.014995574951
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,6.0,0.0,1.0,3.0,2.0,0.0,30.136,0.333333333333333,7.0,3.0,1.6215,6.0,7.0,0.0,26.0,0.0,4.0,3.06122448979592,17.07,0.0,0.0,6.0,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,9.0,0.0,2.0,0.0,1.0,1.0,38.564,0.111111111111111,9.0,4.0,1.1476,9.0,7.11111111111111,0.0,40.0,0.0,5.0,3.2396694214876,16.13,6.0,0.0,2.0,0.0,2.0,112.090997695923
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,17.0,0.0,2.0,0.0,2.0,0.0,65.7389,0.117647058823529,16.0,8.0,3.1532,17.0,12.4567474048443,1.0,80.0,0.0,9.0,5.55765595463138,43.09,12.0,0.0,3.02972651605232,1.0,2.0,221.601994514465
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,9.0,0.0,1.0,0.0,1.0,0.0,36.4465,0.111111111111111,9.0,4.0,1.8892,9.0,7.11111111111111,0.0,40.0,0.0,5.0,3.2396694214876,17.07,6.0,0.0,2.0,0.0,1.0,112.086997032166
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,8.0,0.0,1.0,4.0,6.0,0.0,47.141,0.75,9.0,7.0,3.3198,8.0,9.0,0.0,30.0,0.0,8.0,8.0,25.3,0.0,0.0,8.0,0.0,1.0,128.154998779297
-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%2Fs1,12.0,0.0,1.0,7.0,0.0,0.0,45.2358,0.0,11.0,3.0,2.1935,12.0,7.63888888888889,1.0,66.0,1.0,4.0,1.83673469387755,20.23,0.0,1.0,0.665972944849116,0.0,1.0,136.108996391296
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,6.0,0.0,1.0,4.0,3.0,0.0,30.136,0.5,7.0,4.0,1.6215,6.0,7.0,0.0,24.0,0.0,5.0,4.16666666666667,17.07,0.0,0.0,3.84,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,8.0,0.0,1.0,4.0,6.0,0.0,40.635,0.75,9.0,7.0,2.6032,8.0,9.0,0.0,30.0,0.0,8.0,8.0,9.23,0.0,0.0,8.0,0.0,1.0,112.086997032166
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,11.0,0.0,3.0,0.0,2.0,0.0,42.4515,0.181818181818182,11.0,4.0,1.5786,11.0,9.09090909090909,2.0,50.0,2.0,5.0,4.13265306122449,53.31,6.0,1.0,2.21453287197232,0.0,3.0,142.09299659729
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,13.0,0.0,2.0,0.0,4.0,0.0,56.1518,0.307692307692308,13.0,6.0,1.8136,13.0,11.0769230769231,1.0,58.0,1.0,7.0,5.671875,23.47,6.0,1.0,3.32409972299169,0.0,2.0,162.126996040344
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,4.0,0.0,0.0,0.0,0.0,0.0,25.964,0.0,5.0,1.0,2.3765,4.0,5.0,0.0,20.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,3.0,0.0,130.380996704102
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,15.0,1.0,2.0,0.0,2.0,0.0,54.6228,0.133333333333333,14.0,8.0,3.1845,15.0,10.5155555555556,1.0,68.0,1.0,9.0,5.18559556786704,29.46,12.0,0.0,3.27272727272727,0.0,2.0,176.129995346069
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,7.0,0.0,1.0,3.0,0.0,0.0,28.092,0.0,7.0,3.0,1.5196,7.0,5.14285714285714,0.0,30.0,0.0,4.0,2.34375,17.07,0.0,0.0,1.5,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,6.0,0.0,0.0,4.0,4.0,0.0,37.936,0.666666666666667,7.0,5.0,2.9616,6.0,7.0,0.0,22.0,0.0,6.0,6.0,0.0,0.0,0.0,6.0,1.0,0.0,151.969997406006
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,7.0,0.0,1.0,4.0,3.0,0.0,34.753,0.428571428571429,8.0,4.0,2.0116,7.0,8.0,0.0,30.0,0.0,5.0,3.9375,17.07,0.0,0.0,7.2,0.0,1.0,100.0759973526
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,10.0,0.0,1.0,0.0,6.0,0.0,48.9607,0.6,11.0,6.0,0.2803,10.0,11.0,1.0,42.0,1.0,7.0,6.69421487603306,21.51,0.0,0.0,6.4,0.0,1.0,138.104996681213
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,15.0,0.0,1.0,6.0,7.0,0.0,67.9344,0.466666666666667,15.0,11.0,4.1718,15.0,13.0666666666667,1.0,64.0,0.0,12.0,8.18685121107266,26.02,6.0,0.0,6.22222222222222,0.0,1.0,182.160995483398
-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.%2Fs1,31.0,0.0,3.0,0.0,0.0,5.0,88.9521,0.0,25.0,7.0,2.3096,31.0,14.9843912591051,1.0,164.0,1.0,8.0,4.88119953863898,33.98,6.0,0.0,1.6077508650519,0.0,3.0,312.242992401123
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,14.0,0.0,4.0,0.0,4.0,0.0,51.4855,0.285714285714286,14.0,6.0,1.5249,14.0,12.0714285714286,0.0,64.0,0.0,7.0,5.77777777777778,44.76,6.0,0.0,2.75,0.0,4.0,184.105995178223
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,10.0,0.0,1.0,6.0,5.0,0.0,48.2378,0.5,11.0,9.0,2.3426,10.0,11.0,1.0,38.0,1.0,10.0,10.0,20.23,0.0,1.0,10.0,0.0,1.0,136.108996391296
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,16.0,0.0,4.0,0.0,6.0,0.0,58.355,0.375,16.0,8.0,2.04,16.0,14.0625,0.0,72.0,0.0,9.0,7.35,52.6,6.0,0.0,4.0768,0.0,4.0,208.127994537354
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,8.0,0.0,0.0,0.0,0.0,0.0,31.137,0.0,8.0,3.0,2.1341,8.0,6.125,0.0,36.0,0.0,4.0,2.52,0.0,6.0,0.0,1.48760330578512,1.0,0.0,103.074996948242
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,9.0,0.0,1.0,0.0,0.0,0.0,40.8744,0.0,9.0,4.0,2.5756,9.0,7.11111111111111,1.0,42.0,0.0,5.0,2.72222222222222,26.02,6.0,0.0,1.70414201183432,2.0,1.0,156.978996276855
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,13.0,0.0,1.0,0.0,2.0,0.0,50.2785,0.153846153846154,13.0,5.0,2.974,13.0,11.0769230769231,0.0,62.0,0.0,6.0,4.48148148148148,62.89,6.0,0.0,2.72108843537415,1.0,3.0,193.544995307922
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,13.0,0.0,1.0,0.0,2.0,0.0,48.4984,0.153846153846154,13.0,5.0,2.1316,13.0,11.0769230769231,1.0,62.0,0.0,6.0,4.48148148148148,117.66,6.0,0.0,2.72108843537415,0.0,5.0,178.082996368408
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,5.0,0.0,1.0,0.0,1.0,0.0,13.1408,0.2,6.0,2.0,0.541,5.0,6.0,1.0,24.0,1.0,3.0,1.63265306122449,20.23,0.0,1.0,5.33333333333333,3.0,1.0,97.0149965286255
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,8.0,0.0,3.0,0.0,4.0,0.0,32.8368,0.5,9.0,5.0,0.0963999999999998,8.0,9.0,1.0,34.0,1.0,6.0,4.83950617283951,46.53,0.0,1.0,5.87755102040816,0.0,3.0,120.062996864319
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,9.0,0.0,0.0,7.0,7.0,0.0,47.8821,0.777777777777778,10.0,8.0,1.9789,9.0,10.0,1.0,34.0,0.0,9.0,9.0,27.64,0.0,0.0,9.14285714285714,0.0,0.0,122.105997085571
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,13.0,0.0,1.0,0.0,1.0,0.0,31.6195,0.0769230769230769,13.0,5.0,2.1946,13.0,11.0769230769231,0.0,64.0,0.0,6.0,4.02216066481994,17.07,6.0,0.0,1.77514792899408,5.0,1.0,195.065993309021
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,6.0,0.0,1.0,4.0,4.0,0.0,30.206,0.666666666666667,7.0,5.0,1.7656,6.0,7.0,0.0,22.0,0.0,6.0,6.0,17.07,0.0,0.0,6.0,0.0,1.0,88.0649976730347
-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%29,17.0,0.0,4.0,0.0,2.0,1.0,61.4688,0.117647058823529,16.0,7.0,2.3227,17.0,12.4567474048443,1.0,84.0,1.0,8.0,4.704,51.05,6.0,1.0,2.83111111111111,0.0,4.0,206.135994911194
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,5.0,0.0,2.0,1.0,1.0,0.0,25.1865,0.2,6.0,3.0,1.2465,5.0,6.0,1.0,20.0,1.0,4.0,3.2,32.59,0.0,0.0,3.0,0.0,2.0,78.0499982833862
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,10.0,0.0,2.0,0.0,2.0,0.0,39.546,0.2,10.0,6.0,1.7038,10.0,8.1,0.0,44.0,0.0,7.0,4.0,18.46,6.0,0.0,2.28571428571429,0.0,2.0,128.085996627808
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,2.0,0.0,1.0,0.0,0.0,0.0,11.738,0.0,3.0,1.0,0.2052,2.0,3.0,0.0,6.0,0.0,2.0,2.0,17.07,0.0,0.0,0.0,0.0,1.0,40.0209989547729
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,11.0,0.0,0.0,0.0,0.0,1.0,43.0357,0.0,10.0,4.0,2.4763,11.0,6.69421487603306,1.0,52.0,1.0,5.0,2.56,15.79,10.0,0.0,1.12,0.0,0.0,122.105997085571
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,4.0,0.0,1.0,0.0,2.0,0.0,21.7651,0.5,5.0,3.0,-1.1253,4.0,5.0,1.0,14.0,0.0,4.0,4.0,36.87,0.0,0.0,4.0,0.0,1.0,66.0389986038208
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,9.0,0.0,1.0,0.0,1.0,0.0,40.769,0.111111111111111,9.0,4.0,1.7526,9.0,7.11111111111111,0.0,40.0,0.0,5.0,3.2396694214876,3.24,6.0,0.0,2.0,0.0,1.0,110.094997406006
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,7.0,0.0,1.0,0.0,0.0,1.0,28.182,0.0,7.0,3.0,1.8964,7.0,5.14285714285714,0.0,32.0,0.0,4.0,1.85185185185185,13.14,5.0,0.0,1.18518518518519,0.0,0.0,88.0649976730347
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,14.0,0.0,0.0,0.0,0.0,0.0,51.356,0.0,12.0,4.0,2.9384,14.0,7.40816326530612,0.0,68.0,0.0,5.0,2.75,0.0,11.0,0.0,1.07015457788347,0.0,0.0,144.131996154785
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,5.0,0.0,0.0,3.0,1.0,0.0,29.3441,0.2,6.0,2.0,0.2744,5.0,6.0,1.0,24.0,0.0,3.0,1.63265306122449,27.64,0.0,0.0,5.33333333333333,0.0,0.0,74.0619983673096
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,9.0,1.0,1.0,0.0,0.0,0.0,37.5808,0.0,9.0,4.0,2.009,9.0,7.11111111111111,1.0,42.0,1.0,5.0,2.72222222222222,20.23,6.0,0.0,1.70414201183432,0.0,1.0,112.086997032166
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,4.0,0.0,0.0,0.0,1.0,0.0,26.035,0.25,5.0,2.0,1.8525,4.0,5.0,0.0,16.0,0.0,3.0,2.25,0.0,0.0,0.0,4.0,2.0,0.0,106.938997268677
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,7.0,0.0,1.0,0.0,0.0,1.0,28.974,0.0,7.0,3.0,1.39,7.0,5.14285714285714,0.0,30.0,0.0,4.0,2.34375,12.89,6.0,0.0,1.5,0.0,1.0,86.072998046875
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,5.0,0.0,2.0,0.0,0.0,0.0,21.9476,0.0,6.0,4.0,-1.0256,5.0,6.0,2.0,18.0,2.0,5.0,5.0,40.46,0.0,2.0,5.33333333333333,0.0,2.0,80.0419979095459
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,5.0,0.0,1.0,2.0,2.0,0.0,25.589,0.4,6.0,3.0,1.3755,5.0,6.0,0.0,20.0,0.0,4.0,3.2,17.07,0.0,0.0,5.33333333333333,0.0,1.0,76.0539979934692
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,11.0,0.0,2.0,0.0,2.0,0.0,46.1565,0.181818181818182,11.0,6.0,1.5651,11.0,9.09090909090909,0.0,50.0,0.0,7.0,4.13265306122449,20.31,6.0,0.0,2.5,0.0,2.0,138.104996681213
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,9.0,0.0,1.0,0.0,2.0,0.0,18.1168,0.222222222222222,10.0,3.0,1.4719,9.0,10.0,1.0,48.0,1.0,4.0,2.56,20.23,0.0,1.0,3.11111111111111,6.0,1.0,166.019993782043
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,12.0,0.0,0.0,0.0,2.0,0.0,67.632,0.166666666666667,12.0,4.0,5.2634,12.0,10.0833333333333,0.0,56.0,0.0,5.0,4.296875,0.0,6.0,0.0,2.49307479224377,4.0,0.0,415.703994750977
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,12.0,0.0,2.0,0.0,3.0,0.0,46.0705,0.25,12.0,6.0,1.8484,12.0,10.0833333333333,0.0,54.0,0.0,7.0,4.88888888888889,34.14,6.0,0.0,3.515625,0.0,2.0,152.107995986938
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,8.0,0.0,1.0,0.0,0.0,0.0,35.8644,0.0,8.0,3.0,1.9222,8.0,6.125,1.0,36.0,0.0,4.0,2.52,26.02,6.0,0.0,1.48760330578512,1.0,1.0,121.525997161865
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,11.0,1.0,1.0,0.0,0.0,0.0,48.1468,0.0,11.0,4.0,4.0058,11.0,9.09090909090909,1.0,54.0,1.0,5.0,3.1640625,20.23,6.0,0.0,1.6,4.0,1.0,229.876994132996
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,9.0,0.0,0.0,0.0,0.0,2.0,30.3658,0.0,8.0,2.0,-0.0782,9.0,4.83950617283951,2.0,42.0,2.0,3.0,1.75,8.88,0.0,0.0,0.8,0.0,0.0,100.079998016357
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,15.0,0.0,0.0,0.0,2.0,0.0,59.116,0.133333333333333,15.0,5.0,4.5096,15.0,13.0666666666667,0.0,74.0,0.0,6.0,4.88842975206612,91.64,6.0,0.0,2.57142857142857,3.0,4.0,270.434993743896
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,17.0,0.0,1.0,0.0,4.0,0.0,68.5695,0.235294117647059,16.0,9.0,4.0012,17.0,12.4567474048443,0.0,76.0,0.0,10.0,6.66666666666667,36.28,12.0,0.0,4.42361111111111,0.0,1.0,216.219996452332
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,12.0,0.0,2.0,0.0,2.0,0.0,47.8015,0.166666666666667,12.0,5.0,2.78,12.0,10.0833333333333,0.0,56.0,0.0,6.0,4.296875,26.3,6.0,0.0,2.49307479224377,2.0,2.0,198.991994857788
-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%2C1-3H3,18.0,0.0,3.0,0.0,7.0,0.0,75.28,0.388888888888889,18.0,6.0,2.9871,18.0,16.0555555555556,0.0,82.0,0.0,7.0,8.22684310018904,29.54,6.0,0.0,3.99583766909469,1.0,3.0,249.611993789673
-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-1,10.0,0.0,0.0,0.0,1.0,0.0,46.008,0.1,10.0,4.0,1.8833,10.0,8.1,0.0,48.0,0.0,5.0,2.93877551020408,0.0,6.0,0.0,2.28571428571429,0.0,0.0,122.105997085571
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,10.0,1.0,1.0,0.0,0.0,0.0,66.2578,0.0,10.0,4.0,3.206,10.0,8.1,1.0,48.0,1.0,5.0,2.93877551020408,20.23,6.0,0.0,1.75,3.0,1.0,468.776995658875
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,3.0,0.0,0.0,0.0,1.0,0.0,21.44,0.333333333333333,4.0,2.0,1.464,3.0,4.0,0.0,10.0,0.0,3.0,3.0,0.0,0.0,0.0,4.0,2.0,0.0,94.9279975891113
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,11.0,0.0,2.0,0.0,3.0,0.0,42.9985,0.272727272727273,11.0,7.0,1.8978,11.0,9.09090909090909,0.0,48.0,0.0,8.0,4.79289940828402,26.3,6.0,0.0,2.84444444444444,0.0,2.0,140.096996307373
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,15.0,0.0,1.0,0.0,2.0,0.0,57.6935,0.133333333333333,14.0,7.0,3.719,15.0,10.5155555555556,0.0,68.0,0.0,8.0,5.18559556786704,36.28,12.0,0.0,2.75,0.0,1.0,192.197997093201
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,5.0,0.0,1.0,3.0,3.0,0.0,26.6108,0.6,6.0,4.0,1.1689,5.0,6.0,1.0,18.0,1.0,5.0,5.0,20.23,0.0,1.0,5.33333333333333,0.0,1.0,76.0539979934692
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,0.0,1.0,0.0,0.0,0.0,30.8124,0.0,8.0,4.0,1.4079,8.0,6.125,1.0,36.0,0.0,5.0,2.52,26.02,6.0,0.0,1.8,1.0,1.0,105.070997238159
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,7.0,0.0,3.0,0.0,4.0,0.0,28.2418,0.571428571428571,8.0,5.0,-0.2921,7.0,8.0,1.0,28.0,1.0,6.0,5.14285714285714,46.53,0.0,1.0,5.0,0.0,3.0,108.051997184753
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,12.0,0.0,1.0,0.0,0.0,0.0,30.6444,0.0,12.0,4.0,1.9643,12.0,10.0833333333333,1.0,60.0,0.0,5.0,3.39506172839506,26.02,6.0,0.0,1.5625,5.0,1.0,181.062994003296
-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-1,17.0,0.0,5.0,5.0,5.0,1.0,59.2827,0.294117647058824,17.0,7.0,1.7754,17.0,15.0588235294118,1.0,82.0,2.0,8.0,6.25,85.08,0.0,1.0,2.87970615243343,0.0,4.0,220.142994880676
-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%2C5H2,18.0,2.0,2.0,0.0,2.0,0.0,69.0396,0.111111111111111,17.0,7.0,3.9954,18.0,13.4320987654321,2.0,86.0,2.0,8.0,5.76,40.46,12.0,0.0,3.48444444444444,2.0,2.0,259.046993255615
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,9.0,0.0,1.0,6.0,6.0,0.0,44.057,0.666666666666667,10.0,7.0,2.9359,9.0,10.0,0.0,36.0,0.0,8.0,7.11111111111111,17.07,0.0,0.0,7.0,0.0,1.0,124.097996711731
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,11.0,0.0,4.0,0.0,6.0,0.0,42.907,0.545454545454545,12.0,7.0,0.72,11.0,12.0,0.0,48.0,0.0,8.0,6.50887573964497,52.6,0.0,0.0,4.59183673469388,1.0,4.0,183.525995254517
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,7.0,0.0,1.0,0.0,1.0,0.0,36.5878,0.142857142857143,8.0,2.0,2.1275,7.0,8.0,1.0,38.0,1.0,3.0,1.75,20.23,0.0,1.0,2.22222222222222,3.0,1.0,170.401995658875
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,18.0,0.0,1.0,0.0,3.0,0.0,66.79,0.166666666666667,17.0,8.0,4.5637,18.0,13.4320987654321,0.0,84.0,0.0,9.0,6.25,55.05,12.0,0.0,3.72889417360285,1.0,3.0,241.588994026184
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,6.0,0.0,1.0,2.0,3.0,0.0,31.1118,0.5,7.0,4.0,1.3334,6.0,7.0,1.0,24.0,1.0,5.0,4.16666666666667,20.23,0.0,1.0,3.84,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,11.0,0.0,1.0,0.0,0.0,1.0,49.287,0.0,11.0,4.0,4.3486,11.0,9.09090909090909,0.0,54.0,0.0,5.0,3.1640625,12.89,6.0,0.0,1.6,5.0,1.0,251.326993942261
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,12.0,0.0,0.0,10.0,10.0,0.0,61.7331,0.833333333333333,13.0,11.0,3.1492,12.0,13.0,1.0,46.0,0.0,12.0,12.0,27.64,0.0,0.0,12.0,0.0,0.0,158.138996124268
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,11.0,1.0,2.0,0.0,1.0,0.0,44.6788,0.0909090909090909,11.0,5.0,2.7076,11.0,9.09090909090909,1.0,52.0,1.0,6.0,3.6,29.46,6.0,0.0,1.97530864197531,2.0,2.0,186.980995178223
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,10.0,0.0,3.0,0.0,6.0,0.0,42.266,0.6,11.0,7.0,1.1422,10.0,11.0,0.0,42.0,0.0,8.0,6.69421487603306,35.53,0.0,0.0,6.4,0.0,3.0,144.08499622345
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,13.0,0.0,1.0,6.0,0.0,0.0,52.334,0.0,12.0,3.0,2.7751,13.0,8.59171597633136,0.0,72.0,0.0,4.0,2.07939508506616,17.07,0.0,0.0,0.73469387755102,1.0,1.0,216.01299571991
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,8.0,0.0,1.0,1.0,1.0,1.0,37.385,0.125,8.0,4.0,1.9504,8.0,6.125,0.0,34.0,0.0,5.0,3.11111111111111,9.23,0.0,0.0,1.8,1.0,1.0,167.968997001648
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,3.0,0.0,2.0,0.0,0.0,0.0,17.8744,0.0,4.0,1.0,-0.5783,3.0,4.0,1.0,12.0,0.0,2.0,1.33333333333333,29.26,0.0,0.0,0.0,0.0,2.0,52.0359992980957
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,11.0,0.0,1.0,0.0,1.0,0.0,44.8458,0.0909090909090909,11.0,5.0,1.5273,11.0,9.09090909090909,1.0,52.0,1.0,6.0,3.6,20.23,6.0,1.0,2.21453287197232,0.0,1.0,136.108996391296
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,15.0,0.0,4.0,4.0,11.0,0.0,60.968,0.733333333333333,16.0,12.0,2.4532,15.0,16.0,0.0,62.0,0.0,13.0,11.484375,52.6,0.0,0.0,11.3244444444444,0.0,4.0,208.127994537354
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,16.0,0.0,2.0,0.0,3.0,0.0,58.3455,0.1875,15.0,9.0,3.2914,16.0,11.484375,0.0,72.0,0.0,10.0,5.915,26.3,12.0,0.0,3.5,0.0,2.0,188.140995025635
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,10.0,0.0,2.0,7.0,7.0,0.0,43.6865,0.7,11.0,8.0,1.4869,10.0,11.0,0.0,40.0,1.0,9.0,8.1,40.13,0.0,0.0,10.0,0.0,1.0,140.096996307373
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,7.0,0.0,0.0,0.0,0.0,1.0,27.1522,0.0,7.0,3.0,0.6537,7.0,5.14285714285714,2.0,30.0,0.0,4.0,2.34375,33.22,0.0,0.0,1.5,0.0,0.0,88.068998336792
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,9.0,1.0,2.0,0.0,1.0,0.0,34.6588,0.111111111111111,9.0,5.0,1.4008,9.0,7.11111111111111,1.0,40.0,1.0,6.0,3.2396694214876,29.46,6.0,0.0,2.0,0.0,2.0,116.074996948242
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,16.0,0.0,1.0,0.0,3.0,0.0,61.087,0.1875,15.0,7.0,2.9811,16.0,11.484375,0.0,72.0,0.0,8.0,5.915,20.31,12.0,0.0,2.98224852071006,0.0,2.0,186.148995399475
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,9.0,0.0,2.0,0.0,2.0,1.0,33.0877,0.222222222222222,9.0,5.0,-0.537,9.0,7.11111111111111,2.0,38.0,2.0,6.0,3.92,33.9,0.0,1.0,2.3801652892562,0.0,2.0,118.070997238159
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,4.0,0.0,0.0,0.0,2.0,0.0,25.1414,0.5,5.0,3.0,-0.4104,4.0,5.0,1.0,14.0,0.0,4.0,4.0,16.61,0.0,0.0,4.0,0.0,0.0,62.0509986877441
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,4.0,0.0,1.0,0.0,1.0,0.0,22.4008,0.25,5.0,2.0,0.606,4.0,5.0,1.0,16.0,1.0,3.0,2.25,20.23,0.0,1.0,4.0,1.0,1.0,87.4849977493286
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,13.0,0.0,2.0,0.0,3.0,0.0,55.867,0.230769230769231,13.0,8.0,1.9647,13.0,11.0769230769231,0.0,58.0,0.0,9.0,5.671875,20.31,6.0,0.0,3.7037037037037,0.0,2.0,162.126996040344
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,9.0,0.0,1.0,7.0,6.0,0.0,43.606,0.666666666666667,10.0,8.0,3.26058,9.0,10.0,0.0,34.0,0.0,9.0,9.0,23.79,0.0,0.0,9.14285714285714,0.0,1.0,122.105997085571
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,8.0,0.0,0.0,2.0,0.0,0.0,37.75,0.0,8.0,3.0,2.7752,8.0,6.125,0.0,36.0,0.0,4.0,2.52,0.0,0.0,0.0,1.48760330578512,2.0,0.0,142.971996307373
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,1.0,3.0,0.0,1.0,0.0,43.5046,0.0909090909090909,11.0,6.0,2.0001,11.0,9.09090909090909,2.0,50.0,2.0,7.0,4.13265306122449,52.82,6.0,1.0,3.26530612244898,0.0,3.0,142.09299659729
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,6.0,0.0,0.0,1.0,4.0,0.0,35.291,0.666666666666667,7.0,5.0,2.6343,6.0,7.0,0.0,22.0,0.0,6.0,6.0,0.0,0.0,0.0,6.0,2.0,0.0,130.960996627808
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,5.0,0.0,0.0,0.0,2.0,0.0,30.558,0.4,6.0,3.0,2.0186,5.0,6.0,0.0,20.0,0.0,4.0,3.2,0.0,0.0,0.0,3.0,2.0,0.0,118.949996948242
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,8.0,1.0,2.0,0.0,0.0,1.0,30.9118,0.0,8.0,4.0,1.4406,8.0,6.125,1.0,36.0,1.0,5.0,2.52,33.12,6.0,0.0,1.8,1.0,2.0,125.513997077942
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,4.0,0.0,1.0,0.0,1.0,0.0,20.5358,0.25,5.0,3.0,0.00199999999999995,4.0,5.0,1.0,14.0,1.0,4.0,4.0,20.23,0.0,1.0,4.0,0.0,1.0,64.0429983139038
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,8.0,0.0,1.0,0.0,0.0,1.0,33.984,0.0,8.0,3.0,2.0434,8.0,6.125,0.0,36.0,0.0,4.0,2.52,12.89,6.0,0.0,1.8,1.0,1.0,121.525997161865
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,11.0,0.0,1.0,0.0,0.0,1.0,41.743,0.0,10.0,4.0,2.2348,11.0,6.69421487603306,0.0,50.0,0.0,5.0,2.93877551020408,12.89,11.0,0.0,1.38271604938272,0.0,1.0,122.105997085571
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,11.0,1.0,1.0,0.0,1.0,0.0,46.8068,0.0909090909090909,11.0,5.0,2.6897,11.0,9.09090909090909,1.0,54.0,1.0,6.0,3.1640625,20.23,6.0,0.0,2.5,0.0,1.0,136.108996391296
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,8.0,0.0,3.0,0.0,5.0,0.0,33.126,0.625,9.0,6.0,0.586,8.0,9.0,0.0,32.0,0.0,7.0,6.125,35.53,0.0,0.0,8.0,0.0,3.0,120.062996864319
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,10.0,0.0,3.0,0.0,1.0,0.0,40.3119,0.1,10.0,4.0,1.1522,10.0,8.1,3.0,46.0,2.0,5.0,3.40828402366864,70.1,6.0,1.0,1.99111111111111,0.0,3.0,128.089997291565
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,15.0,0.0,3.0,0.0,6.0,0.0,61.0045,0.4,15.0,7.0,3.4527,15.0,13.0666666666667,0.0,68.0,0.0,8.0,6.55401662049861,45.34,6.0,0.0,4.57142857142857,0.0,3.0,211.091996192932
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,6.0,0.0,1.0,0.0,2.0,0.0,31.357,0.333333333333333,7.0,3.0,1.8198,6.0,7.0,0.0,26.0,0.0,4.0,3.06122448979592,9.23,0.0,0.0,6.0,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,10.0,0.0,2.0,0.0,2.0,1.0,34.4645,0.2,10.0,5.0,-1.276,10.0,8.1,0.0,44.0,1.0,6.0,4.0,44.01,6.0,0.0,3.11111111111111,0.0,1.0,130.081996917725
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,4.0,0.0,0.0,0.0,2.0,0.0,26.057,0.5,5.0,3.0,1.8541,4.0,5.0,0.0,14.0,0.0,4.0,4.0,0.0,0.0,0.0,4.0,2.0,0.0,106.938997268677
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,10.0,1.0,1.0,0.0,1.0,0.0,36.9288,0.1,10.0,4.0,1.8236,10.0,8.1,1.0,46.0,1.0,5.0,3.40828402366864,66.05,6.0,0.0,1.99111111111111,0.0,3.0,134.069996833801
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,7.0,0.0,1.0,4.0,4.0,0.0,34.823,0.571428571428571,8.0,5.0,2.1557,7.0,8.0,0.0,28.0,0.0,6.0,5.14285714285714,17.07,0.0,0.0,7.2,0.0,1.0,100.0759973526
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,8.0,0.0,0.0,0.0,0.0,0.0,36.462,0.0,8.0,3.0,2.9934,8.0,6.125,0.0,36.0,0.0,4.0,2.52,0.0,6.0,0.0,1.48760330578512,2.0,0.0,142.971996307373
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,4.0,0.0,1.0,2.0,2.0,0.0,21.9938,0.5,5.0,3.0,0.7788,4.0,5.0,1.0,14.0,1.0,4.0,4.0,20.23,0.0,1.0,4.0,0.0,1.0,64.0429983139038
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,10.0,2.0,3.0,0.0,1.0,0.0,35.1591,0.1,10.0,5.0,0.9103,10.0,8.1,2.0,46.0,2.0,6.0,3.40828402366864,57.53,6.0,0.0,1.99111111111111,0.0,3.0,132.073996543884
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,5.0,0.0,1.0,2.0,2.0,0.0,25.589,0.4,6.0,3.0,1.3755,5.0,6.0,0.0,20.0,0.0,4.0,3.2,17.07,0.0,0.0,3.0,0.0,1.0,76.0539979934692
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,13.0,0.0,3.0,3.0,4.0,0.0,53.6088,0.307692307692308,13.0,8.0,2.4885,13.0,11.0769230769231,1.0,56.0,1.0,9.0,6.45333333333333,41.82,0.0,1.0,4.6875,1.0,3.0,189.556995391846
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,9.0,0.0,1.0,0.0,1.0,0.0,31.7875,0.111111111111111,9.0,4.0,1.6382,9.0,7.11111111111111,0.0,40.0,0.0,5.0,3.2396694214876,17.07,6.0,0.0,1.70414201183432,1.0,1.0,119.073996543884
-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%2C1H3,17.0,0.0,1.0,8.0,9.0,0.0,77.1684,0.529411764705882,17.0,13.0,4.952,17.0,15.0588235294118,1.0,72.0,0.0,14.0,9.97229916897507,26.02,6.0,0.0,7.84,0.0,1.0,206.182994842529
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,8.0,0.0,2.0,0.0,3.0,0.0,36.042,0.375,9.0,4.0,1.5141,8.0,9.0,0.0,36.0,0.0,5.0,3.92,26.3,0.0,0.0,4.5,0.0,2.0,116.074996948242
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,8.0,0.0,0.0,0.0,0.0,0.0,35.916,0.0,8.0,3.0,2.3034,8.0,6.125,0.0,36.0,0.0,4.0,2.52,0.0,6.0,0.0,1.48760330578512,0.0,0.0,96.0879974365234
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,10.0,0.0,1.0,0.0,3.0,0.0,45.1287,0.3,10.0,6.0,2.2845,10.0,8.1,1.0,42.0,1.0,7.0,4.7603305785124,12.03,6.0,0.0,3.11111111111111,0.0,1.0,122.105997085571
-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%29,15.0,0.0,4.0,0.0,4.0,0.0,58.8218,0.266666666666667,15.0,7.0,2.3964,15.0,13.0666666666667,1.0,68.0,1.0,8.0,6.55401662049861,51.05,6.0,1.0,4.57142857142857,0.0,4.0,194.124995231628
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,9.0,0.0,1.0,6.0,6.0,0.0,44.057,0.666666666666667,10.0,7.0,2.9359,9.0,10.0,0.0,36.0,0.0,8.0,7.11111111111111,17.07,0.0,0.0,9.14285714285714,0.0,1.0,124.097996711731
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,9.0,0.0,1.0,0.0,1.0,0.0,35.9467,0.111111111111111,9.0,5.0,1.8674,9.0,7.11111111111111,1.0,40.0,1.0,6.0,3.2396694214876,12.03,6.0,0.0,2.0,1.0,1.0,117.081996917725
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,8.0,0.0,1.0,6.0,6.0,0.0,40.4618,0.75,9.0,7.0,2.3392,8.0,9.0,1.0,30.0,1.0,8.0,8.0,20.23,0.0,1.0,8.0,0.0,1.0,112.086997032166
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,12.0,0.0,1.0,0.0,1.0,0.0,36.159,0.0833333333333333,12.0,4.0,2.57708,12.0,10.0833333333333,0.0,58.0,0.0,5.0,3.80622837370242,23.79,6.0,0.0,2.49307479224377,3.0,1.0,167.088994979858
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,10.0,0.0,0.0,0.0,2.0,0.0,45.198,0.2,10.0,5.0,2.8114,10.0,8.1,0.0,44.0,0.0,6.0,4.0,0.0,6.0,0.0,2.28571428571429,0.0,0.0,120.109996795654
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,9.0,0.0,0.0,0.0,0.0,0.0,41.472,0.0,9.0,4.0,3.6468,9.0,7.11111111111111,0.0,42.0,0.0,5.0,2.72222222222222,0.0,6.0,0.0,1.70414201183432,3.0,0.0,178.424995422363
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,11.0,0.0,1.0,0.0,3.0,0.0,50.003,0.272727272727273,11.0,5.0,2.5328,11.0,9.09090909090909,0.0,48.0,0.0,6.0,4.79289940828402,3.24,6.0,0.0,2.5,0.0,1.0,134.116996765137
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,8.0,0.0,1.0,0.0,1.0,0.0,35.9887,0.125,8.0,4.0,1.7283,8.0,6.125,1.0,34.0,1.0,5.0,3.11111111111111,12.03,6.0,0.0,1.8,0.0,1.0,98.0839977264404
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,6.0,0.0,2.0,0.0,2.0,0.0,25.979,0.333333333333333,7.0,3.0,0.5545,6.0,7.0,0.0,26.0,0.0,4.0,3.06122448979592,34.14,0.0,0.0,6.0,0.0,2.0,92.0529975891113
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,10.0,0.0,1.0,0.0,1.0,0.0,39.6764,0.1,10.0,5.0,1.7002,10.0,8.1,1.0,46.0,0.0,6.0,3.40828402366864,71.84,6.0,0.0,2.28571428571429,0.0,3.0,132.077997207642
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,6.0,0.0,0.0,4.0,4.0,0.0,34.0311,0.666666666666667,7.0,5.0,0.8086,6.0,7.0,1.0,22.0,0.0,6.0,6.0,27.64,0.0,0.0,6.0,0.0,0.0,86.072998046875
-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%2Fs1,24.0,0.0,2.0,10.0,2.0,0.0,87.5935,0.0833333333333333,22.0,9.0,3.8715,24.0,16.84375,0.0,126.0,1.0,10.0,5.52268244575937,40.13,0.0,0.0,2.51239669421488,0.0,1.0,272.217992782593
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,12.0,2.0,2.0,0.0,0.0,0.0,49.8116,0.0,12.0,4.0,3.7114,12.0,10.0833333333333,2.0,60.0,2.0,5.0,3.39506172839506,40.46,6.0,0.0,1.5625,4.0,2.0,245.875993728638
-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-1,14.0,0.0,0.0,0.0,5.0,0.0,62.0294,0.357142857142857,14.0,6.0,3.0631,14.0,12.0714285714286,0.0,64.0,0.0,7.0,5.77777777777778,0.0,6.0,0.0,3.27272727272727,0.0,0.0,170.149995803833
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,8.0,0.0,0.0,3.0,0.0,0.0,29.971,0.0,7.0,2.0,1.9725,8.0,3.9375,0.0,38.0,0.0,3.0,1.2396694214876,0.0,0.0,0.0,0.489795918367347,0.0,0.0,84.076997756958
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,6.0,0.0,1.0,2.0,4.0,0.0,37.907,0.666666666666667,7.0,5.0,2.5396,6.0,7.0,0.0,22.0,0.0,6.0,6.0,25.3,0.0,0.0,6.0,0.0,1.0,104.132999420166
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,4.0,0.0,2.0,0.0,1.0,0.0,17.69,0.25,5.0,2.0,0.1793,4.0,5.0,0.0,16.0,0.0,3.0,2.25,26.3,0.0,0.0,4.0,0.0,2.0,68.0309982299805
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,10.0,1.0,1.0,0.0,0.0,0.0,42.3178,0.0,10.0,4.0,2.3174,10.0,8.1,1.0,48.0,1.0,5.0,2.93877551020408,20.23,6.0,0.0,1.55017301038062,0.0,1.0,124.097996711731
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,5.0,0.0,1.0,0.0,1.0,0.0,25.1308,0.2,6.0,3.0,0.3905,5.0,6.0,1.0,20.0,1.0,4.0,3.2,20.23,0.0,1.0,5.33333333333333,0.0,1.0,76.0539979934692
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,5.0,0.0,1.0,3.0,2.0,0.0,25.519,0.4,6.0,3.0,1.2314,5.0,6.0,0.0,20.0,0.0,4.0,3.2,17.07,0.0,0.0,3.0,0.0,1.0,76.0539979934692
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,12.0,0.0,2.0,0.0,2.0,0.0,43.7819,0.166666666666667,12.0,6.0,1.2169,12.0,10.0833333333333,1.0,56.0,0.0,7.0,4.296875,88.91,6.0,0.0,2.77777777777778,0.0,4.0,160.087996482849
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,9.0,0.0,1.0,0.0,1.0,0.0,40.2324,0.111111111111111,9.0,5.0,1.8312,9.0,7.11111111111111,1.0,40.0,0.0,6.0,3.2396694214876,26.02,6.0,0.0,2.0,0.0,1.0,110.094997406006
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,6.0,0.0,1.0,1.0,3.0,0.0,31.1338,0.5,7.0,5.0,1.335,6.0,7.0,1.0,22.0,1.0,6.0,6.0,20.23,0.0,1.0,6.0,0.0,1.0,88.0649976730347
-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%2C1-2H3,18.0,0.0,5.0,0.0,8.0,0.0,87.53,0.444444444444444,18.0,10.0,6.0709,18.0,16.0555555555556,0.0,82.0,0.0,11.0,8.22684310018904,110.96,6.0,0.0,6.144,1.0,5.0,326.746999740601
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,7.0,1.0,1.0,0.0,0.0,0.0,28.1068,0.0,7.0,3.0,1.3922,7.0,5.14285714285714,1.0,30.0,1.0,4.0,2.34375,20.23,6.0,0.0,1.5,0.0,1.0,88.0649976730347
-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,15.0,0.0,1.0,0.0,7.0,0.0,72.4768,0.466666666666667,16.0,10.0,4.3963,15.0,16.0,1.0,68.0,1.0,11.0,8.14404432132964,20.23,0.0,1.0,9.953125,0.0,1.0,196.163994789124
-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%2C9H2,18.0,0.0,3.0,0.0,3.0,1.0,62.0055,0.166666666666667,17.0,8.0,1.5718,18.0,13.4320987654321,0.0,86.0,0.0,9.0,5.76,87.18,12.0,0.0,4.0,0.0,3.0,238.202996253967
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,5.0,0.0,0.0,0.0,1.0,0.0,29.628,0.2,6.0,2.0,2.1386,5.0,6.0,0.0,22.0,0.0,3.0,2.22222222222222,0.0,0.0,0.0,3.0,0.0,0.0,72.0659980773926
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,6.0,0.0,2.0,0.0,0.0,1.0,21.24,0.0,6.0,2.0,0.983,6.0,4.16666666666667,0.0,26.0,0.0,3.0,1.63265306122449,26.03,5.0,0.0,0.979591836734694,0.0,1.0,78.0499982833862
-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%2C1-4H3,19.0,0.0,4.0,0.0,9.0,0.0,75.2214,0.473684210526316,19.0,11.0,0.812299999999999,19.0,17.0526315789474,1.0,84.0,0.0,12.0,9.8336483931947,53.53,6.0,0.0,5.47919143876338,0.0,4.0,246.156993865967
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,11.0,0.0,1.0,0.0,2.0,0.0,40.6515,0.181818181818182,11.0,6.0,1.9305,11.0,9.09090909090909,0.0,50.0,0.0,7.0,4.13265306122449,62.89,6.0,0.0,2.5,0.0,3.0,146.080996513367
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,8.0,0.0,0.0,0.0,1.0,0.0,35.82,0.125,8.0,4.0,2.249,8.0,6.125,0.0,34.0,0.0,5.0,3.11111111111111,0.0,6.0,0.0,1.8,0.0,0.0,96.0879974365234
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,6.0,0.0,1.0,1.0,3.0,0.0,31.1338,0.5,7.0,5.0,1.335,6.0,7.0,1.0,22.0,1.0,6.0,6.0,20.23,0.0,1.0,6.0,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,8.0,0.0,0.0,0.0,2.0,1.0,35.1369,0.25,8.0,4.0,1.4731,8.0,6.125,1.0,34.0,1.0,5.0,3.11111111111111,4.44,0.0,0.0,1.8,1.0,0.0,121.525997161865
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,4.0,0.0,1.0,0.0,1.0,0.0,21.5699,0.25,5.0,2.0,-1.3909,4.0,5.0,2.0,16.0,1.0,3.0,2.25,47.87,0.0,1.0,4.0,0.0,1.0,66.0389986038208
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,7.0,0.0,0.0,0.0,1.0,0.0,38.862,0.142857142857143,8.0,4.0,2.9188,7.0,8.0,0.0,30.0,0.0,5.0,3.9375,0.0,0.0,0.0,7.2,0.0,0.0,96.0879974365234
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,10.0,2.0,2.0,0.0,0.0,0.0,39.7916,0.0,10.0,4.0,2.4046,10.0,8.1,2.0,48.0,2.0,5.0,2.93877551020408,40.46,6.0,0.0,1.75,2.0,2.0,174.969995498657
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,10.0,0.0,1.0,0.0,2.0,0.0,45.3427,0.2,10.0,5.0,2.4268,10.0,8.1,1.0,44.0,1.0,6.0,4.0,12.03,6.0,0.0,2.6508875739645,0.0,1.0,122.105997085571
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,17.0,0.0,4.0,6.0,13.0,0.0,70.202,0.764705882352941,18.0,14.0,3.2334,17.0,18.0,0.0,70.0,0.0,15.0,13.4320987654321,52.6,0.0,0.0,13.2871972318339,0.0,4.0,232.149993896484
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,4.0,0.0,2.0,0.0,0.0,0.0,15.843,0.0,5.0,3.0,0.42366,4.0,5.0,0.0,14.0,0.0,4.0,4.0,47.58,0.0,0.0,4.0,0.0,2.0,64.0469989776611
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,13.0,0.0,1.0,7.0,0.0,0.0,42.052,0.0,11.0,4.0,2.0116,13.0,6.50887573964497,0.0,66.0,0.0,5.0,2.025,17.07,0.0,0.0,0.816326530612245,0.0,1.0,136.108996391296
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,10.0,0.0,0.0,0.0,1.0,0.0,40.274,0.1,10.0,4.0,2.7714,10.0,8.1,0.0,46.0,0.0,5.0,3.40828402366864,45.82,6.0,0.0,2.28571428571429,1.0,2.0,153.523996353149
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,11.0,0.0,1.0,0.0,1.0,0.0,44.6864,0.0909090909090909,11.0,5.0,2.3536,11.0,9.09090909090909,1.0,52.0,0.0,6.0,3.6,71.84,6.0,0.0,2.21453287197232,1.0,3.0,167.530996322632
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,3.0,0.0,2.0,0.0,0.0,0.0,15.9525,0.0,4.0,2.0,0.4663,3.0,4.0,1.0,10.0,1.0,3.0,3.0,32.59,0.0,0.0,4.0,0.0,2.0,54.0279989242554
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,10.0,1.0,2.0,0.0,1.0,0.0,38.5043,0.1,10.0,4.0,1.8581,10.0,8.1,1.0,46.0,1.0,5.0,3.40828402366864,37.3,6.0,0.0,1.99111111111111,1.0,2.0,151.527996063232
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,10.0,0.0,0.0,8.0,8.0,0.0,52.4991,0.8,11.0,9.0,2.369,10.0,11.0,1.0,38.0,0.0,10.0,10.0,27.64,0.0,0.0,10.0,0.0,0.0,134.116996765137
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,8.0,0.0,1.0,4.0,4.0,0.0,38.9818,0.5,9.0,6.0,1.5608,8.0,9.0,1.0,32.0,1.0,7.0,6.125,20.23,0.0,1.0,5.87755102040816,0.0,1.0,112.086997032166
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,13.0,0.0,0.0,11.0,11.0,0.0,66.3501,0.846153846153846,14.0,12.0,3.5393,13.0,14.0,1.0,50.0,0.0,13.0,13.0,27.64,0.0,0.0,13.0909090909091,0.0,0.0,170.149995803833
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,17.0,0.0,1.0,0.0,3.0,0.0,61.78,0.176470588235294,16.0,9.0,3.9103,17.0,12.4567474048443,0.0,78.0,0.0,10.0,6.07438016528926,55.05,12.0,0.0,3.76923076923077,0.0,3.0,206.135994911194
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,6.0,0.0,1.0,1.0,1.0,0.0,29.7478,0.166666666666667,7.0,3.0,0.7806,6.0,7.0,1.0,28.0,1.0,4.0,2.34375,20.23,0.0,1.0,2.66666666666667,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,4.0,0.0,0.0,2.0,2.0,0.0,24.7971,0.5,5.0,3.0,0.0284,4.0,5.0,1.0,14.0,0.0,4.0,4.0,27.64,0.0,0.0,4.0,0.0,0.0,62.0509986877441
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,8.0,0.0,0.0,0.0,0.0,0.0,41.842,0.0,8.0,3.0,3.2116,8.0,6.125,0.0,36.0,0.0,4.0,2.52,0.0,6.0,0.0,1.48760330578512,2.0,0.0,231.873996734619
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,3.0,0.0,0.0,0.0,0.0,0.0,45.848,0.0,4.0,1.0,2.575,3.0,4.0,0.0,12.0,0.0,2.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,392.722997665405
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,5.0,0.0,2.0,0.0,1.0,0.0,25.8495,0.2,6.0,2.0,1.3254,5.0,6.0,2.0,22.0,2.0,3.0,2.22222222222222,44.08,0.0,1.0,3.0,2.0,2.0,124.933997154236
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,8.0,0.0,1.0,0.0,0.0,1.0,31.2876,0.0,8.0,3.0,0.9262,8.0,6.125,1.0,36.0,0.0,4.0,2.52,25.84,0.0,0.0,1.8,0.0,1.0,102.071997642517
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,8.0,0.0,0.0,4.0,2.0,0.0,43.1731,0.25,9.0,3.0,1.4431,8.0,9.0,1.0,42.0,0.0,4.0,2.31952662721893,27.64,0.0,0.0,8.0,0.0,0.0,110.094997406006
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,11.0,1.0,3.0,0.0,2.0,0.0,40.0463,0.181818181818182,11.0,5.0,1.2133,11.0,9.09090909090909,1.0,50.0,1.0,6.0,4.13265306122449,46.53,6.0,0.0,2.21453287197232,0.0,3.0,144.08499622345
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,11.0,0.0,2.0,0.0,1.0,0.0,46.9698,0.0909090909090909,11.0,5.0,2.8662,11.0,9.09090909090909,1.0,50.0,1.0,6.0,4.13265306122449,32.59,6.0,1.0,2.21453287197232,1.0,2.0,161.546996116638
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,9.0,0.0,0.0,0.0,0.0,0.0,40.653,0.0,9.0,4.0,2.6118,9.0,7.11111111111111,0.0,42.0,0.0,5.0,2.72222222222222,0.0,6.0,0.0,1.70414201183432,0.0,0.0,108.098997116089
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,8.0,0.0,2.0,2.0,4.0,0.0,35.994,0.5,9.0,5.0,1.3716,8.0,9.0,0.0,34.0,0.0,6.0,4.83950617283951,26.3,0.0,0.0,5.87755102040816,0.0,2.0,116.074996948242
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,9.0,0.0,2.0,4.0,6.0,0.0,40.775,0.666666666666667,10.0,7.0,2.1298,9.0,10.0,0.0,36.0,0.0,8.0,7.11111111111111,26.3,0.0,0.0,9.14285714285714,0.0,2.0,128.085996627808
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,12.0,0.0,0.0,0.0,2.0,0.0,44.086,0.166666666666667,12.0,6.0,2.5494,12.0,10.0833333333333,0.0,56.0,0.0,7.0,4.296875,91.64,6.0,0.0,2.77777777777778,0.0,4.0,164.075996398926
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,4.0,0.0,0.0,0.0,2.0,0.0,32.205,0.5,5.0,3.0,2.1663,4.0,5.0,0.0,14.0,0.0,4.0,4.0,0.0,0.0,0.0,4.0,2.0,0.0,195.840997695923
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,9.0,0.0,2.0,0.0,1.0,1.0,34.2415,0.111111111111111,9.0,4.0,1.2842,9.0,7.11111111111111,0.0,40.0,0.0,5.0,3.2396694214876,29.96,6.0,0.0,2.0,0.0,2.0,114.082997322083
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,5.0,0.0,1.0,0.0,0.0,1.0,18.708,0.0,5.0,1.0,1.2796,5.0,3.2,0.0,20.0,0.0,2.0,1.44,13.14,5.0,0.0,0.64,0.0,0.0,64.0429983139038
-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%2C1-2H3,20.0,0.0,4.0,4.0,10.0,0.0,76.823,0.5,20.0,14.0,3.6004,20.0,18.05,0.0,88.0,0.0,15.0,10.6875,52.6,6.0,0.0,7.02551020408163,0.0,4.0,256.171993255615
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,12.0,0.0,3.0,0.0,2.0,0.0,42.4965,0.166666666666667,12.0,7.0,1.34488,12.0,10.0833333333333,0.0,54.0,0.0,8.0,4.88888888888889,50.09,6.0,0.0,2.77777777777778,0.0,3.0,154.103996276855
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,15.0,0.0,7.0,0.0,9.0,0.0,52.905,0.6,16.0,7.0,1.7579,15.0,16.0,0.0,66.0,0.0,8.0,9.07407407407407,82.14,0.0,0.0,5.77777777777778,0.0,7.0,218.099994659424
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,12.0,0.0,1.0,0.0,1.0,0.0,35.8144,0.0833333333333333,12.0,4.0,2.4267,12.0,10.0833333333333,1.0,60.0,0.0,5.0,3.39506172839506,26.02,6.0,0.0,2.49307479224377,4.0,1.0,174.075994491577
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,11.0,0.0,2.0,0.0,1.0,0.0,45.9195,0.0909090909090909,11.0,5.0,2.8768,11.0,9.09090909090909,2.0,52.0,2.0,6.0,3.6,44.08,6.0,1.0,2.21453287197232,2.0,2.0,184.988995552063
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,3.0,0.0,0.0,1.0,1.0,0.0,20.1801,0.333333333333333,4.0,2.0,-0.3617,3.0,4.0,1.0,10.0,0.0,3.0,3.0,27.64,0.0,0.0,4.0,0.0,0.0,50.0399990081787
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,9.0,1.0,1.0,0.0,0.0,0.0,37.8538,0.0,9.0,4.0,2.354,9.0,7.11111111111111,1.0,42.0,1.0,5.0,2.72222222222222,20.23,6.0,0.0,1.70414201183432,1.0,1.0,135.52899646759
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,11.0,1.0,2.0,0.0,1.0,0.0,41.3412,0.0909090909090909,11.0,4.0,1.4058,11.0,9.09090909090909,2.0,52.0,1.0,5.0,3.6,92.07,6.0,0.0,2.21453287197232,0.0,4.0,148.076996803284
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,3.0,0.0,1.0,0.0,1.0,0.0,16.9749,0.333333333333333,4.0,2.0,-1.7794,3.0,4.0,2.0,10.0,1.0,3.0,3.0,47.87,0.0,1.0,4.0,0.0,1.0,54.0279989242554
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,12.0,0.0,1.0,0.0,3.0,0.0,51.0608,0.25,12.0,6.0,2.3901,12.0,10.0833333333333,1.0,56.0,1.0,7.0,4.296875,20.23,6.0,1.0,4.59183673469388,0.0,1.0,148.119996070862
-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%2C1-2H3,15.0,0.0,4.0,4.0,10.0,0.0,60.874,0.666666666666667,16.0,12.0,2.2292,15.0,16.0,0.0,62.0,0.0,13.0,11.484375,52.6,0.0,0.0,11.3244444444444,0.0,4.0,208.127994537354
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,16.0,0.0,4.0,6.0,12.0,0.0,70.1865,0.75,17.0,9.0,4.5446,16.0,17.0,0.0,68.0,0.0,10.0,11.1111111111111,54.57,0.0,0.0,9.679012345679,0.0,4.0,239.10199546814
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,11.0,0.0,1.0,2.0,4.0,0.0,46.845,0.363636363636364,11.0,7.0,2.8655,11.0,9.09090909090909,0.0,46.0,0.0,8.0,5.625,9.23,6.0,0.0,3.78698224852071,0.0,1.0,136.108996391296
-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%29,14.0,0.0,3.0,0.0,2.0,0.0,59.8728,0.142857142857143,14.0,7.0,3.1005,14.0,12.0714285714286,1.0,66.0,1.0,8.0,5.18559556786704,35.83,6.0,1.0,3.59183673469388,2.0,3.0,223.017994880676
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,9.0,0.0,1.0,0.0,1.0,1.0,38.352,0.111111111111111,9.0,5.0,1.9524,9.0,7.11111111111111,0.0,40.0,0.0,6.0,3.2396694214876,12.89,6.0,0.0,2.0,0.0,1.0,110.094997406006
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,5.0,0.0,0.0,0.0,3.0,0.0,30.674,0.6,6.0,4.0,2.2442,5.0,6.0,0.0,18.0,0.0,5.0,5.0,0.0,0.0,0.0,5.33333333333333,2.0,0.0,118.949996948242
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,9.0,0.0,1.0,0.0,0.0,1.0,38.477,0.0,9.0,3.0,2.354,9.0,7.11111111111111,0.0,48.0,0.0,4.0,1.74222222222222,9.23,0.0,0.0,1.70414201183432,0.0,1.0,112.086997032166
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,4.0,0.0,0.0,0.0,2.0,0.0,24.3952,0.5,5.0,3.0,-2.1397,4.0,5.0,2.0,14.0,0.0,4.0,4.0,55.28,0.0,0.0,4.0,0.0,0.0,64.0469989776611
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,13.0,1.0,1.0,0.0,2.0,0.0,45.7508,0.153846153846154,13.0,6.0,2.255,13.0,11.0769230769231,1.0,62.0,1.0,7.0,4.48148148148148,111.87,6.0,0.0,2.72108843537415,0.0,5.0,180.074995994568
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,11.0,1.0,3.0,0.0,2.0,0.0,40.0463,0.181818181818182,11.0,5.0,1.2133,11.0,9.09090909090909,1.0,50.0,1.0,6.0,4.13265306122449,46.53,6.0,0.0,1.97530864197531,0.0,3.0,144.08499622345
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,12.0,0.0,1.0,10.0,9.0,0.0,57.457,0.75,13.0,11.0,4.43088,12.0,13.0,0.0,46.0,0.0,12.0,12.0,23.79,0.0,0.0,12.0,0.0,1.0,158.138996124268
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,9.0,0.0,0.0,0.0,1.0,0.0,35.264,0.111111111111111,9.0,4.0,2.118,9.0,7.11111111111111,0.0,40.0,0.0,5.0,3.2396694214876,45.82,6.0,0.0,2.0,0.0,2.0,118.070997238159
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,7.0,0.0,1.0,2.0,1.0,0.0,34.2948,0.142857142857143,8.0,3.0,1.0266,7.0,8.0,1.0,34.0,1.0,4.0,2.52,20.23,0.0,1.0,2.22222222222222,0.0,1.0,100.0759973526
-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-1,16.0,0.0,5.0,7.0,4.0,1.0,61.9617,0.25,16.0,7.0,1.7742,16.0,14.0625,1.0,78.0,2.0,8.0,5.55765595463138,100.1,0.0,1.0,2.48828125,0.0,4.0,224.199996948242
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,13.0,0.0,1.0,0.0,1.0,1.0,49.673,0.0769230769230769,12.0,6.0,2.7486,13.0,8.59171597633136,0.0,58.0,0.0,7.0,4.296875,12.89,12.0,0.0,2.25,0.0,1.0,146.127996444702
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,7.0,0.0,0.0,5.0,5.0,0.0,38.6481,0.714285714285714,8.0,6.0,1.1987,7.0,8.0,1.0,26.0,0.0,7.0,7.0,27.64,0.0,0.0,7.2,0.0,0.0,98.0839977264404
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,4.0,0.0,0.0,0.0,1.0,0.0,25.713,0.25,5.0,3.0,1.9777,4.0,5.0,0.0,14.0,0.0,4.0,4.0,0.0,0.0,0.0,4.0,2.0,0.0,106.938997268677
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,12.0,1.0,3.0,0.0,2.0,0.0,44.6633,0.166666666666667,12.0,6.0,1.6034,12.0,10.0833333333333,1.0,56.0,1.0,7.0,4.296875,46.53,6.0,0.0,2.49307479224377,0.0,3.0,156.095995903015
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,12.0,1.0,3.0,0.0,2.0,0.0,47.7463,0.166666666666667,12.0,5.0,1.9758,12.0,10.0833333333333,1.0,56.0,1.0,6.0,4.296875,46.53,6.0,0.0,2.25,1.0,3.0,223.988995552063
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,17.0,1.0,3.0,0.0,3.0,0.0,59.5073,0.176470588235294,16.0,8.0,2.6114,17.0,12.4567474048443,1.0,78.0,1.0,9.0,6.07438016528926,46.53,12.0,0.0,3.49519890260631,0.0,3.0,204.139994621277
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,10.0,0.0,1.0,0.0,0.0,1.0,36.214,0.0,9.0,3.0,2.4328,10.0,5.76,0.0,46.0,0.0,4.0,2.31952662721893,13.14,10.0,0.0,0.996539792387543,0.0,0.0,112.086997032166
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,8.0,0.0,1.0,0.0,0.0,0.0,35.5914,0.0,8.0,4.0,1.5772,8.0,6.125,1.0,36.0,0.0,5.0,2.52,26.02,6.0,0.0,1.8,0.0,1.0,98.0839977264404
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,12.0,2.0,4.0,0.0,2.0,0.0,41.1111,0.166666666666667,12.0,6.0,0.8844,12.0,10.0833333333333,2.0,56.0,2.0,7.0,4.296875,66.76,6.0,0.0,2.49307479224377,0.0,4.0,160.083995819092
-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%29,15.0,0.0,3.0,0.0,3.0,0.0,61.7578,0.2,15.0,8.0,2.9067,15.0,13.0666666666667,1.0,72.0,1.0,9.0,5.36507936507936,41.82,6.0,1.0,4.16528925619835,0.0,3.0,190.136995315552
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,10.0,0.0,2.0,0.0,1.0,0.0,40.8589,0.1,10.0,4.0,1.4714,10.0,8.1,1.0,46.0,0.0,5.0,3.40828402366864,43.09,6.0,0.0,2.28571428571429,0.0,2.0,126.093997001648
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,12.0,0.0,3.0,0.0,3.0,0.0,46.8109,0.25,12.0,7.0,1.4455,12.0,10.0833333333333,1.0,54.0,0.0,8.0,4.88888888888889,52.32,6.0,0.0,3.11418685121107,0.0,3.0,154.103996276855
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,12.0,0.0,1.0,0.0,2.0,0.0,45.6615,0.166666666666667,12.0,5.0,2.5839,12.0,10.0833333333333,0.0,56.0,0.0,6.0,4.296875,62.89,6.0,0.0,2.49307479224377,1.0,3.0,181.533995628357
-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-1,9.0,0.0,2.0,0.0,1.0,0.0,31.459,0.111111111111111,9.0,4.0,0.0501,9.0,7.11111111111111,0.0,40.0,1.0,5.0,3.2396694214876,40.13,6.0,0.0,2.0,0.0,1.0,116.074996948242
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,4.0,0.0,0.0,1.0,1.0,0.0,24.7751,0.25,5.0,2.0,0.0268000000000002,4.0,5.0,1.0,16.0,0.0,3.0,2.25,27.64,0.0,0.0,4.0,0.0,0.0,62.0509986877441
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,11.0,0.0,1.0,0.0,2.0,0.0,40.6515,0.181818181818182,11.0,4.0,1.9305,11.0,9.09090909090909,0.0,50.0,0.0,5.0,4.13265306122449,62.89,6.0,0.0,2.21453287197232,0.0,3.0,146.080996513367
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,9.0,0.0,0.0,0.0,0.0,0.0,41.199,0.0,9.0,4.0,3.3018,9.0,7.11111111111111,0.0,42.0,0.0,5.0,2.72222222222222,0.0,6.0,0.0,1.70414201183432,2.0,0.0,154.982995986938
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,12.0,0.0,1.0,0.0,1.0,0.0,51.4765,0.0833333333333333,12.0,5.0,3.8494,12.0,10.0833333333333,0.0,58.0,0.0,6.0,3.80622837370242,17.07,6.0,0.0,2.04081632653061,3.0,1.0,218.445994377136
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,10.0,0.0,1.0,7.0,7.0,0.0,48.674,0.7,11.0,8.0,3.326,10.0,11.0,0.0,40.0,0.0,9.0,8.1,17.07,0.0,0.0,10.0,0.0,1.0,136.108996391296
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,10.0,1.0,3.0,0.0,1.0,0.0,37.5643,0.1,10.0,4.0,1.2756,10.0,8.1,3.0,46.0,3.0,5.0,3.40828402366864,64.31,6.0,1.0,1.99111111111111,0.0,3.0,130.081996917725
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,3.0,0.0,1.0,0.0,0.0,0.0,15.9188,0.0,4.0,2.0,-0.3881,3.0,4.0,1.0,10.0,1.0,3.0,3.0,20.23,0.0,1.0,4.0,0.0,1.0,52.0319986343384
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,12.0,1.0,3.0,0.0,3.0,0.0,44.0633,0.25,12.0,6.0,1.5689,12.0,10.0833333333333,1.0,54.0,1.0,7.0,4.88888888888889,46.53,6.0,0.0,2.77777777777778,0.0,3.0,156.095995903015
-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%2Fs1,22.0,0.0,1.0,11.0,4.0,0.0,91.1478,0.181818181818182,21.0,8.0,5.5024,22.0,17.3553719008264,1.0,114.0,1.0,9.0,5.89387755102041,20.23,0.0,1.0,3.34710743801653,0.0,1.0,256.218993186951
-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-1,10.0,0.0,0.0,0.0,1.0,0.0,46.008,0.1,10.0,4.0,1.8833,10.0,8.1,0.0,48.0,0.0,5.0,2.93877551020408,0.0,6.0,0.0,2.28571428571429,0.0,0.0,122.105997085571
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,9.0,0.0,0.0,0.0,2.0,1.0,36.3506,0.222222222222222,9.0,5.0,-1.1714,9.0,7.11111111111111,3.0,38.0,1.0,6.0,3.92,48.69,0.0,0.0,2.3801652892562,0.0,0.0,114.08699798584
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,9.0,0.0,0.0,0.0,1.0,0.0,49.17,0.111111111111111,10.0,4.0,4.7574,9.0,10.0,0.0,42.0,0.0,5.0,4.0,0.0,0.0,0.0,3.11111111111111,6.0,0.0,260.761993408203
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,13.0,0.0,2.0,0.0,4.0,0.0,51.052,0.307692307692308,13.0,7.0,2.3059,13.0,11.0769230769231,0.0,58.0,0.0,8.0,5.671875,26.3,6.0,0.0,4.1522491349481,0.0,2.0,164.118995666504
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,3.0,0.0,1.0,0.0,1.0,0.0,17.8058,0.333333333333333,4.0,2.0,0.2175,3.0,4.0,1.0,10.0,1.0,3.0,3.0,20.23,0.0,1.0,4.0,1.0,1.0,75.4739980697632
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,0.0,0.0,0.0,0.0,0.0,26.442,0.0,6.0,2.0,1.6866,6.0,4.16666666666667,0.0,24.0,0.0,3.0,2.22222222222222,0.0,6.0,0.0,1.33333333333333,0.0,0.0,72.0659980773926
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,10.0,1.0,1.0,0.0,0.0,0.0,51.2068,0.0,10.0,4.0,3.6797,10.0,8.1,1.0,48.0,1.0,5.0,2.93877551020408,20.23,6.0,0.0,1.75,3.0,1.0,327.776995658875
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,15.0,0.0,1.0,0.0,2.0,0.0,56.3165,0.133333333333333,14.0,7.0,2.9176,15.0,10.5155555555556,0.0,68.0,0.0,8.0,5.18559556786704,17.07,12.0,0.0,2.75,0.0,1.0,172.141995429993
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,9.0,0.0,2.0,4.0,6.0,0.0,40.775,0.666666666666667,10.0,7.0,2.1298,9.0,10.0,0.0,36.0,0.0,8.0,7.11111111111111,26.3,0.0,0.0,7.0,0.0,2.0,128.085996627808
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,8.0,0.0,1.0,0.0,2.0,0.0,47.097,0.25,9.0,3.0,3.3166,8.0,9.0,0.0,42.0,0.0,4.0,2.31952662721893,25.3,0.0,0.0,8.0,0.0,1.0,128.154998779297
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,15.0,0.0,5.0,0.0,4.0,0.0,53.5334,0.266666666666667,15.0,8.0,0.842,15.0,13.0666666666667,1.0,70.0,0.0,9.0,5.915,78.62,6.0,0.0,3.2256,0.0,5.0,198.112995147705
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,7.0,0.0,2.0,4.0,4.0,0.0,29.8355,0.571428571428571,8.0,5.0,0.3166,7.0,8.0,0.0,28.0,1.0,6.0,5.14285714285714,40.13,0.0,0.0,7.2,0.0,1.0,104.063997268677
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,6.0,0.0,1.0,2.0,2.0,0.0,31.2058,0.333333333333333,7.0,3.0,1.5574,6.0,7.0,1.0,28.0,1.0,4.0,2.34375,20.23,0.0,1.0,2.66666666666667,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,6.0,0.0,1.0,4.0,4.0,0.0,31.2278,0.666666666666667,7.0,5.0,1.559,6.0,7.0,1.0,22.0,1.0,6.0,6.0,20.23,0.0,1.0,6.0,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,5.0,0.0,2.0,0.0,2.0,0.0,22.307,0.4,6.0,3.0,0.5694,5.0,6.0,0.0,20.0,0.0,4.0,3.2,26.3,0.0,0.0,5.33333333333333,0.0,2.0,80.0419979095459
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,5.0,0.0,1.0,2.0,1.0,0.0,25.519,0.2,6.0,2.0,1.2314,5.0,6.0,0.0,22.0,0.0,3.0,2.22222222222222,17.07,0.0,0.0,3.0,0.0,1.0,76.0539979934692
-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%29,13.0,0.0,1.0,0.0,1.0,2.0,47.5849,0.0769230769230769,12.0,5.0,2.0004,13.0,8.59171597633136,1.0,60.0,1.0,6.0,3.80622837370242,17.33,6.0,0.0,1.8595041322314,0.0,1.0,148.123996734619
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,13.0,0.0,2.0,0.0,3.0,0.0,46.6035,0.230769230769231,13.0,7.0,1.9046,13.0,11.0769230769231,0.0,60.0,0.0,8.0,5.0242214532872,72.12,6.0,0.0,3.0,0.0,4.0,174.090995788574
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,8.0,0.0,1.0,6.0,5.0,0.0,40.3918,0.625,9.0,5.0,2.1951,8.0,9.0,1.0,32.0,1.0,6.0,6.125,20.23,0.0,1.0,4.5,0.0,1.0,112.086997032166
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,12.0,0.0,1.0,9.0,9.0,0.0,57.908,0.75,13.0,10.0,4.1062,12.0,13.0,0.0,48.0,0.0,11.0,10.0833333333333,17.07,0.0,0.0,12.0,0.0,1.0,160.130995750427
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,12.0,1.0,1.0,1.0,2.0,0.0,51.4238,0.166666666666667,12.0,6.0,3.0798,12.0,10.0833333333333,1.0,58.0,1.0,7.0,3.80622837370242,20.23,6.0,0.0,2.49307479224377,0.0,1.0,148.119996070862
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,10.0,0.0,0.0,0.0,2.0,0.0,46.09,0.2,10.0,5.0,3.0684,10.0,8.1,0.0,44.0,0.0,6.0,4.0,0.0,6.0,0.0,2.28571428571429,1.0,0.0,143.551996231079
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,11.0,1.0,2.0,0.0,0.0,0.0,58.2558,0.0,11.0,5.0,2.47308,11.0,9.09090909090909,1.0,52.0,1.0,6.0,3.6,44.02,6.0,0.0,1.97530864197531,2.0,2.0,367.890995979309
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,12.0,0.0,1.0,0.0,1.0,0.0,35.8144,0.0833333333333333,12.0,4.0,2.4267,12.0,10.0833333333333,1.0,60.0,0.0,5.0,3.39506172839506,26.02,6.0,0.0,2.49307479224377,4.0,1.0,174.075994491577
-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%2C1-2H3,17.0,1.0,1.0,1.0,4.0,0.0,64.4568,0.235294117647059,17.0,6.0,3.7685,17.0,15.0588235294118,1.0,82.0,1.0,7.0,6.25,111.87,6.0,0.0,3.48444444444444,0.0,5.0,228.11899471283
-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,13.0,0.0,2.0,0.0,2.0,1.0,45.0881,0.153846153846154,12.0,6.0,0.9952,13.0,8.59171597633136,1.0,58.0,1.0,7.0,4.296875,24.39,6.0,0.0,2.49307479224377,0.0,2.0,148.123996734619
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,3.0,0.0,0.0,0.0,1.0,0.0,19.7782,0.333333333333333,4.0,2.0,-2.5298,3.0,4.0,2.0,10.0,0.0,3.0,3.0,55.28,0.0,0.0,4.0,0.0,0.0,52.0359992980957
-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%2C1-2H3,22.0,2.0,2.0,0.0,2.0,0.0,88.3816,0.0909090909090909,21.0,9.0,6.0373,22.0,17.3553719008264,2.0,112.0,2.0,10.0,6.24567474048443,40.46,12.0,0.0,3.34710743801653,4.0,2.0,353.974990844727
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,6.0,0.0,1.0,0.0,0.0,1.0,32.019,0.0,6.0,2.0,2.5106,6.0,4.16666666666667,0.0,26.0,0.0,3.0,1.63265306122449,28.24,5.0,0.0,0.979591836734694,1.0,0.0,160.014999389648
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,10.0,0.0,1.0,0.0,0.0,0.0,40.904,0.0,10.0,4.0,2.52008,10.0,8.1,0.0,46.0,0.0,5.0,3.40828402366864,23.79,6.0,0.0,1.75,1.0,1.0,145.547996520996
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,4.0,0.0,0.0,0.0,0.0,0.0,25.642,0.0,5.0,2.0,2.5017,4.0,5.0,0.0,16.0,0.0,3.0,2.25,0.0,0.0,0.0,4.0,3.0,0.0,130.380996704102
-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%29,15.0,0.0,4.0,0.0,3.0,0.0,62.1218,0.2,15.0,8.0,1.9836,15.0,13.0666666666667,1.0,70.0,1.0,9.0,5.915,45.06,6.0,1.0,3.8109640831758,0.0,4.0,192.132995605469
-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%2C1-2H3,18.0,0.0,5.0,0.0,6.0,1.0,77.658,0.333333333333333,18.0,8.0,5.3687,18.0,16.0555555555556,0.0,86.0,0.0,9.0,6.9632,82.48,6.0,0.0,4.56599286563615,3.0,5.0,339.502995491028
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,11.0,0.0,2.0,1.0,2.0,0.0,45.4759,0.181818181818182,11.0,6.0,1.8615,11.0,9.09090909090909,1.0,50.0,0.0,7.0,4.13265306122449,43.09,6.0,0.0,2.5,0.0,2.0,138.104996681213
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,4.0,0.0,1.0,2.0,1.0,0.0,21.9238,0.25,5.0,2.0,0.6347,4.0,5.0,1.0,16.0,1.0,3.0,2.25,20.23,0.0,1.0,4.0,0.0,1.0,64.0429983139038
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,9.0,0.0,2.0,2.0,7.0,0.0,55.232,0.777777777777778,10.0,8.0,3.2728,9.0,10.0,0.0,34.0,0.0,9.0,9.0,50.6,0.0,0.0,9.14285714285714,0.0,2.0,160.22200012207
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,6.0,0.0,1.0,0.0,0.0,1.0,24.237,0.0,6.0,2.0,1.0816,6.0,4.16666666666667,0.0,24.0,0.0,3.0,2.22222222222222,12.89,6.0,0.0,1.33333333333333,0.0,1.0,74.0619983673096
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,5.0,0.0,0.0,3.0,3.0,0.0,29.4141,0.6,6.0,4.0,0.4185,5.0,6.0,1.0,18.0,0.0,5.0,5.0,27.64,0.0,0.0,5.33333333333333,0.0,0.0,74.0619983673096
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,5.0,0.0,0.0,0.0,2.0,0.0,31.081,0.4,6.0,3.0,2.0714,5.0,6.0,0.0,20.0,0.0,4.0,3.2,0.0,0.0,0.0,3.0,3.0,0.0,142.391996383667
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,10.0,1.0,1.0,1.0,2.0,0.0,42.1018,0.2,10.0,6.0,2.3447,10.0,8.1,1.0,44.0,1.0,7.0,4.0,20.23,6.0,0.0,2.6508875739645,0.0,1.0,124.097996711731
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,15.0,1.0,3.0,0.0,3.0,0.0,56.5683,0.2,15.0,5.0,2.4072,15.0,13.0666666666667,1.0,72.0,1.0,6.0,5.36507936507936,92.35,6.0,0.0,2.57142857142857,1.0,5.0,269.99399471283
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,11.0,1.0,2.0,0.0,0.0,0.0,42.8418,0.0,11.0,5.0,2.57068,11.0,9.09090909090909,1.0,52.0,1.0,6.0,3.6,44.02,6.0,0.0,1.97530864197531,2.0,2.0,184.988995552063
-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%29,13.0,0.0,2.0,1.0,2.0,0.0,56.4768,0.153846153846154,13.0,7.0,3.9914,13.0,11.0769230769231,1.0,60.0,1.0,8.0,5.0242214532872,32.59,6.0,1.0,3.32409972299169,2.0,2.0,209.010994911194
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,7.0,0.0,1.0,5.0,5.0,0.0,35.8448,0.714285714285714,8.0,6.0,1.9491,7.0,8.0,1.0,26.0,1.0,7.0,7.0,20.23,0.0,1.0,7.2,0.0,1.0,100.0759973526
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,14.0,0.0,2.0,0.0,0.0,0.0,48.86,0.0,13.0,5.0,2.0119,14.0,9.55102040816327,0.0,68.0,0.0,6.0,3.63,34.14,6.0,0.0,1.64609053497942,0.0,2.0,164.118995666504
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,8.0,0.0,0.0,0.0,0.0,0.0,36.462,0.0,8.0,3.0,2.9934,8.0,6.125,0.0,36.0,0.0,4.0,2.52,0.0,6.0,0.0,1.8,2.0,0.0,142.971996307373
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,11.0,0.0,0.0,9.0,9.0,0.0,57.1161,0.818181818181818,12.0,10.0,2.7591,11.0,12.0,1.0,42.0,0.0,11.0,11.0,27.64,0.0,0.0,11.1111111111111,0.0,0.0,146.127996444702
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,10.0,0.0,1.0,0.0,1.0,0.0,36.7975,0.1,10.0,4.0,2.2916,10.0,8.1,0.0,46.0,0.0,5.0,3.40828402366864,17.07,6.0,0.0,1.75,2.0,1.0,154.526995658875
-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-1,16.0,0.0,5.0,7.0,4.0,1.0,54.7597,0.25,16.0,7.0,1.6093,16.0,14.0625,1.0,78.0,2.0,8.0,5.55765595463138,85.08,0.0,1.0,2.48828125,0.0,4.0,208.131995201111
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,14.0,0.0,1.0,0.0,2.0,0.0,52.958,0.142857142857143,13.0,7.0,3.4789,14.0,9.55102040816327,0.0,62.0,0.0,8.0,5.0242214532872,9.23,12.0,0.0,3.0,0.0,1.0,160.130995750427
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,14.0,0.0,2.0,4.0,6.0,0.0,60.4914,0.428571428571429,14.0,10.0,3.2279,14.0,12.0714285714286,1.0,60.0,0.0,11.0,7.3125,35.25,6.0,0.0,5.48096885813149,0.0,2.0,174.13799571991
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,11.0,1.0,1.0,0.0,0.0,0.0,48.1468,0.0,11.0,4.0,4.0058,11.0,9.09090909090909,1.0,54.0,1.0,5.0,3.1640625,20.23,6.0,0.0,1.6,4.0,1.0,229.876994132996
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,10.0,0.0,4.0,0.0,6.0,0.0,37.883,0.6,11.0,7.0,0.5027,10.0,11.0,0.0,42.0,0.0,8.0,6.69421487603306,52.6,0.0,0.0,6.4,0.0,4.0,148.072996139526
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,11.0,1.0,3.0,0.0,0.0,1.0,40.0908,0.0,11.0,5.0,1.27568,11.0,9.09090909090909,1.0,52.0,1.0,6.0,3.6,56.91,6.0,0.0,1.97530864197531,0.0,3.0,140.10099697113
-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%29,16.0,0.0,5.0,7.0,4.0,1.0,56.702,0.25,16.0,7.0,1.7368,16.0,14.0625,2.0,78.0,2.0,8.0,5.55765595463138,82.25,0.0,2.0,3.02972651605232,0.0,5.0,208.131995201111
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,10.0,0.0,2.0,4.0,7.0,0.0,47.453,0.7,11.0,7.0,2.045,10.0,11.0,0.0,40.0,0.0,8.0,8.1,20.31,0.0,0.0,6.4,0.0,2.0,138.104996681213
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,0.0,0.0,0.0,0.0,0.0,21.347,0.0,4.0,1.0,1.9864,3.0,4.0,0.0,12.0,0.0,2.0,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,118.369997024536
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,14.0,1.0,3.0,0.0,4.0,0.0,57.0553,0.285714285714286,14.0,7.0,2.0509,14.0,12.0714285714286,1.0,64.0,1.0,8.0,5.77777777777778,40.54,6.0,0.0,2.99432892249527,0.0,3.0,178.125995635986
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,9.0,0.0,1.0,0.0,0.0,0.0,35.894,0.0,9.0,4.0,1.86668,9.0,7.11111111111111,0.0,40.0,0.0,5.0,3.2396694214876,23.79,6.0,0.0,1.70414201183432,0.0,1.0,110.094997406006
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,7.0,0.0,2.0,0.0,3.0,0.0,45.454,0.428571428571429,8.0,4.0,3.1846,7.0,8.0,0.0,30.0,0.0,5.0,3.9375,50.6,0.0,0.0,7.2,0.0,2.0,136.200000762939
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,9.0,0.0,2.0,0.0,1.0,0.0,35.8995,0.111111111111111,9.0,4.0,1.57,9.0,7.11111111111111,2.0,40.0,2.0,5.0,3.2396694214876,44.08,6.0,1.0,2.0,0.0,2.0,114.082997322083
-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%29,12.0,0.0,3.0,0.0,3.0,0.0,46.8109,0.25,12.0,6.0,1.4455,12.0,10.0833333333333,1.0,54.0,0.0,7.0,4.88888888888889,52.32,6.0,0.0,3.11418685121107,0.0,3.0,154.103996276855
-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%2C1-2H3,20.0,0.0,4.0,4.0,10.0,0.0,76.823,0.5,20.0,13.0,3.6004,20.0,18.05,0.0,88.0,0.0,14.0,10.6875,52.6,6.0,0.0,7.02551020408163,0.0,4.0,256.171993255615
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,6.0,0.0,1.0,0.0,0.0,1.0,23.3247,0.0,6.0,2.0,0.7181,6.0,4.16666666666667,1.0,26.0,1.0,3.0,1.63265306122449,28.68,5.0,0.0,0.979591836734694,0.0,1.0,76.0579986572266
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,8.0,0.0,1.0,0.0,1.0,1.0,33.615,0.125,8.0,4.0,1.644,8.0,6.125,0.0,34.0,0.0,5.0,3.11111111111111,12.89,6.0,0.0,1.8,0.0,1.0,98.0839977264404
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.0,0.0,0.0,0.0,0.0,0.0,30.438,0.0,6.0,2.0,3.0682,5.0,6.0,0.0,22.0,0.0,3.0,2.22222222222222,0.0,0.0,0.0,3.0,4.0,0.0,165.833995819092
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,11.0,0.0,0.0,3.0,4.0,0.0,49.671,0.363636363636364,11.0,7.0,3.4193,11.0,9.09090909090909,0.0,46.0,0.0,8.0,5.625,0.0,6.0,0.0,3.78698224852071,0.0,0.0,132.12099647522
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,8.0,1.0,1.0,0.0,0.0,0.0,32.8438,0.0,8.0,3.0,1.7006,8.0,6.125,1.0,36.0,1.0,4.0,2.52,20.23,6.0,0.0,1.48760330578512,0.0,1.0,100.0759973526
-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%2C14H2,18.0,1.0,4.0,0.0,3.0,0.0,63.9197,0.166666666666667,17.0,9.0,2.1936,18.0,13.4320987654321,2.0,84.0,1.0,10.0,6.25,72.55,12.0,0.0,3.72889417360285,0.0,4.0,218.146994590759
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,9.0,0.0,2.0,0.0,7.0,0.0,55.232,0.777777777777778,10.0,8.0,3.2728,9.0,10.0,0.0,34.0,0.0,9.0,9.0,50.6,0.0,0.0,9.14285714285714,0.0,2.0,160.22200012207
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,8.0,0.0,3.0,0.0,4.0,0.0,32.8588,0.5,9.0,5.0,0.0979999999999999,8.0,9.0,1.0,34.0,1.0,6.0,4.83950617283951,46.53,0.0,1.0,4.5,0.0,3.0,120.062996864319
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,11.0,1.0,2.0,0.0,1.0,0.0,48.8943,0.0909090909090909,11.0,4.0,2.7297,11.0,9.09090909090909,1.0,52.0,1.0,5.0,3.6,37.3,6.0,0.0,1.97530864197531,2.0,2.0,275.882995605469
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,0.0,1.0,0.0,0.0,0.0,38.5544,0.0,8.0,4.0,2.0313,8.0,6.125,1.0,36.0,0.0,5.0,2.52,26.02,6.0,0.0,1.8,1.0,1.0,165.976997375488
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.0,0.0,0.0,0.0,1.0,0.0,30.988,0.2,6.0,2.0,2.5938,5.0,6.0,0.0,22.0,0.0,3.0,2.22222222222222,0.0,0.0,0.0,3.0,4.0,0.0,165.833995819092
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,10.0,0.0,1.0,0.0,1.0,0.0,45.506,0.1,10.0,5.0,2.061,10.0,8.1,0.0,46.0,0.0,6.0,3.40828402366864,3.24,6.0,0.0,2.28571428571429,0.0,1.0,122.105997085571
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,9.0,0.0,5.0,0.0,3.0,0.0,43.6968,0.333333333333333,10.0,6.0,1.2432,9.0,10.0,1.0,38.0,1.0,7.0,5.76,79.48,0.0,1.0,5.53086419753086,0.0,5.0,152.13399887085
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,12.0,0.0,1.0,0.0,2.0,0.0,36.8315,0.166666666666667,12.0,5.0,2.5179,12.0,10.0833333333333,0.0,58.0,0.0,6.0,3.80622837370242,17.07,6.0,0.0,2.77777777777778,3.0,1.0,169.080994606018
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,8.0,1.0,1.0,0.0,0.0,0.0,33.1168,0.0,8.0,3.0,2.0456,8.0,6.125,1.0,36.0,1.0,4.0,2.52,20.23,6.0,0.0,1.48760330578512,1.0,1.0,123.517996788025
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,9.0,0.0,0.0,4.0,7.0,0.0,48.096,0.777777777777778,10.0,8.0,3.699,9.0,10.0,0.0,34.0,0.0,9.0,9.0,0.0,0.0,0.0,9.14285714285714,0.0,0.0,120.109996795654
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,11.0,0.0,2.0,3.0,3.0,0.0,43.162,0.272727272727273,11.0,6.0,2.0483,11.0,9.09090909090909,0.0,48.0,0.0,7.0,4.79289940828402,26.3,0.0,0.0,3.26530612244898,0.0,2.0,140.096996307373
-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%2C1-3H3,20.0,0.0,2.0,0.0,4.0,0.0,77.0455,0.2,19.0,10.0,4.5889,20.0,15.39,0.0,96.0,0.0,11.0,6.63520408163265,26.3,12.0,0.0,4.5,0.0,2.0,236.184993743896
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,7.0,0.0,2.0,2.0,4.0,0.0,31.541,0.571428571428571,8.0,5.0,1.3496,7.0,8.0,0.0,28.0,0.0,6.0,5.14285714285714,26.3,0.0,0.0,7.2,0.0,2.0,104.063997268677
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,9.0,2.0,2.0,0.0,0.0,0.0,34.7816,0.0,9.0,4.0,1.7512,9.0,7.11111111111111,2.0,42.0,2.0,5.0,2.72222222222222,40.46,6.0,0.0,1.70414201183432,1.0,2.0,139.516996383667
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,8.0,0.0,0.0,0.0,1.0,0.0,35.1681,0.125,8.0,4.0,0.4285,8.0,6.125,1.0,34.0,0.0,5.0,3.11111111111111,27.64,6.0,0.0,1.8,0.0,0.0,98.0839977264404
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,7.0,0.0,1.0,4.0,2.0,0.0,35.6828,0.285714285714286,8.0,3.0,1.6593,7.0,8.0,1.0,32.0,1.0,4.0,3.11111111111111,20.23,0.0,1.0,2.8125,0.0,1.0,100.0759973526
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,4.0,0.0,0.0,0.0,1.0,0.0,24.3732,0.25,5.0,2.0,-2.1413,4.0,5.0,2.0,16.0,0.0,3.0,2.25,55.28,0.0,0.0,4.0,0.0,0.0,64.0469989776611
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,13.0,0.0,5.0,0.0,2.0,1.0,47.5494,0.153846153846154,13.0,5.0,0.2478,13.0,11.0769230769231,0.0,62.0,0.0,6.0,4.48148148148148,72.71,0.0,0.0,2.08333333333333,0.0,5.0,188.166997909546
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,10.0,0.0,1.0,0.0,1.0,0.0,41.8495,0.1,10.0,5.0,2.8059,10.0,8.1,0.0,46.0,0.0,6.0,3.40828402366864,17.07,6.0,0.0,1.99111111111111,2.0,1.0,170.981995582581
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,10.0,0.0,2.0,0.0,3.0,1.0,39.6438,0.3,10.0,6.0,1.0065,10.0,8.1,1.0,42.0,1.0,7.0,4.7603305785124,33.12,6.0,1.0,3.11111111111111,0.0,2.0,126.093997001648
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,0.0,0.0,0.0,0.0,0.0,16.573,0.0,3.0,1.0,1.4215,2.0,3.0,0.0,6.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,82.9169979095459
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,7.0,0.0,2.0,0.0,5.0,0.0,45.998,0.714285714285714,8.0,6.0,2.4926,7.0,8.0,0.0,26.0,0.0,7.0,7.0,50.6,0.0,0.0,7.2,0.0,2.0,136.200000762939
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,7.0,0.0,1.0,0.0,4.0,0.0,36.1315,0.571428571428571,8.0,4.0,-1.0966,7.0,8.0,2.0,28.0,2.0,5.0,5.14285714285714,24.67,0.0,1.0,3.6734693877551,0.0,1.0,102.071997642517
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,10.0,0.0,0.0,0.0,1.0,0.0,35.222,0.1,10.0,5.0,2.2571,10.0,8.1,0.0,46.0,0.0,6.0,3.40828402366864,45.82,6.0,0.0,2.28571428571429,1.0,2.0,137.068996429443
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,6.0,0.0,1.0,3.0,1.0,0.0,30.136,0.166666666666667,7.0,2.0,1.6215,6.0,7.0,0.0,30.0,0.0,3.0,1.85185185185185,17.07,0.0,0.0,2.66666666666667,0.0,1.0,88.0649976730347
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,15.0,0.0,4.0,0.0,4.0,0.0,56.1025,0.266666666666667,15.0,6.0,1.915,15.0,13.0666666666667,0.0,70.0,0.0,7.0,5.915,44.76,6.0,0.0,2.76543209876543,0.0,4.0,196.116994857788
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,13.0,0.0,1.0,10.0,10.0,0.0,62.525,0.769230769230769,14.0,11.0,4.4963,13.0,14.0,0.0,52.0,0.0,12.0,11.0769230769231,17.07,0.0,0.0,13.0909090909091,0.0,1.0,172.141995429993
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,5.0,0.0,0.0,6.0,3.0,0.0,29.816,0.6,6.0,4.0,2.5866,5.0,6.0,0.0,18.0,0.0,5.0,5.0,0.0,0.0,0.0,5.33333333333333,0.0,0.0,72.0659980773926
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,11.0,0.0,0.0,0.0,1.0,0.0,50.909,0.0909090909090909,11.0,4.0,4.4696,11.0,9.09090909090909,0.0,52.0,0.0,5.0,3.6,0.0,6.0,0.0,1.97530864197531,4.0,0.0,225.888994216919
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,13.0,0.0,7.0,0.0,5.0,0.0,56.7168,0.384615384615385,14.0,7.0,0.3115,13.0,14.0,1.0,58.0,1.0,8.0,7.3125,99.79,0.0,1.0,5.48096885813149,0.0,7.0,206.161997795105
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,16.0,0.0,2.0,0.0,2.0,1.0,61.8115,0.125,15.0,8.0,3.0751,16.0,11.484375,0.0,74.0,0.0,9.0,5.36507936507936,29.96,12.0,0.0,2.98224852071006,1.0,2.0,254.041995048523
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,12.0,0.0,1.0,7.0,0.0,0.0,44.236,0.0,11.0,3.0,2.4017,12.0,7.63888888888889,0.0,66.0,0.0,4.0,1.83673469387755,17.07,0.0,0.0,0.665972944849116,0.0,1.0,136.108996391296
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,7.0,0.0,1.0,0.0,0.0,0.0,30.8544,0.0,7.0,3.0,1.2688,7.0,5.14285714285714,1.0,30.0,0.0,4.0,2.34375,26.02,6.0,0.0,1.5,0.0,1.0,86.072998046875
\ No newline at end of file
+SMILES,NumberOfHal,MolecularWeight,HeteroCycles,MolarRefractivity,RotatableBonds,FractionRotatableBonds,LogP,NumberOfAtoms,TopologicalDiameter,GraphShapeCoefficient,PolarSurfaceArea,NumberOfBonds,ZagrebIndex1,HBD1,HBD2,BasicGroups,HeavyBonds,AromaticOHGroups,AliphaticOHGroups,KierShape1,HBA1,KierShape2,HBA2,HydrophobicGroups,KierShape3
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,158.138996124268,0.0,59.0324,2.0,0.153846153846154,3.5156,13.0,6.0,5.0,26.02,13.0,62.0,1.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,1.0,4.48148148148148,1.0,0.0,2.47933884297521
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,120.109996795654,0.0,43.948,0.0,0.0,2.8398,10.0,5.0,4.0,0.0,11.0,50.0,0.0,0.0,0.0,11.0,0.0,0.0,6.69421487603306,0.0,2.93877551020408,0.0,0.0,1.38271604938272
+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,5.0,361.417990684509,0.0,86.1928,3.0,0.142857142857143,5.5995,20.0,10.0,9.0,20.23,21.0,106.0,1.0,1.0,0.0,21.0,0.0,1.0,16.3718820861678,1.0,6.01171875,1.0,0.0,3.27662105889352
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,1.0,175.991996765137,0.0,47.17,6.0,0.75,3.7418,9.0,8.0,7.0,0.0,8.0,30.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,0.0,8.0,0.0,6.0,8.0
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,162.079996109009,0.0,42.3163,2.0,0.166666666666667,1.6361,12.0,6.0,5.0,83.12,12.0,56.0,1.0,1.0,0.0,12.0,1.0,0.0,10.0833333333333,4.0,4.296875,2.0,0.0,2.49307479224377
+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%29,0.0,220.142994880676,1.0,58.317,2.0,0.111111111111111,1.2522,17.0,8.0,7.0,82.25,18.0,88.0,2.0,2.0,0.0,18.0,0.0,2.0,13.4320987654321,5.0,5.32544378698225,5.0,1.0,2.29072315558802
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,124.097996711731,0.0,42.0078,2.0,0.2,2.1207,10.0,6.0,5.0,20.23,10.0,44.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,1.0,4.0,1.0,0.0,2.28571428571429
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,156.095995903015,0.0,44.6633,3.0,0.25,1.6034,12.0,7.0,6.0,46.53,12.0,54.0,1.0,1.0,0.0,12.0,1.0,0.0,10.0833333333333,3.0,4.88888888888889,3.0,0.0,2.77777777777778
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,88.0649976730347,0.0,29.0918,0.0,0.0,1.3114,7.0,4.0,3.0,20.23,7.0,30.0,1.0,1.0,0.0,7.0,0.0,1.0,5.14285714285714,1.0,2.34375,1.0,3.0,1.5
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,1.0,135.52899646759,0.0,36.8395,1.0,0.111111111111111,2.1525,9.0,6.0,5.0,17.07,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,2.0
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,208.265998840332,0.0,64.598,3.0,0.2,4.486,14.0,9.0,8.0,50.6,15.0,66.0,0.0,0.0,0.0,15.0,0.0,0.0,10.5155555555556,2.0,5.77777777777778,2.0,0.0,3.59183673469388
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,86.072998046875,1.0,28.974,0.0,0.0,1.39,7.0,4.0,3.0,12.89,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,5.14285714285714,1.0,2.34375,1.0,0.0,1.5
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,1.0,121.525997161865,1.0,34.762,0.0,0.0,1.1645,8.0,4.0,3.0,3.88,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,2.52,0.0,0.0,1.48760330578512
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,128.085996627808,0.0,39.0228,3.0,0.3,1.0577,10.0,7.0,6.0,29.46,10.0,42.0,1.0,1.0,0.0,10.0,0.0,1.0,8.1,2.0,4.7603305785124,2.0,0.0,3.11111111111111
+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%2C1-3H3,0.0,359.164992332458,0.0,102.6435,21.0,0.84,4.5944,26.0,16.0,15.0,82.26,25.0,104.0,0.0,0.0,0.0,25.0,0.0,0.0,26.0,7.0,19.7530864197531,7.0,6.0,18.1728395061728
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,156.095995903015,0.0,44.9335,3.0,0.25,1.5163,12.0,7.0,6.0,35.53,12.0,54.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,3.0,4.88888888888889,3.0,0.0,2.49307479224377
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,6.0,236.739994049072,0.0,40.58,1.0,0.142857142857143,3.7268,8.0,3.0,2.0,0.0,7.0,38.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,0.0,1.75,0.0,0.0,2.22222222222222
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,4.0,152.045994758606,0.0,27.2488,2.0,0.222222222222222,1.6577,10.0,4.0,3.0,20.23,9.0,48.0,1.0,1.0,0.0,9.0,0.0,1.0,10.0,1.0,2.56,1.0,0.0,1.99111111111111
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,196.163994789124,0.0,70.2438,2.0,0.125,4.2956,16.0,6.0,5.0,20.23,16.0,84.0,1.0,1.0,0.0,16.0,1.0,0.0,14.0625,1.0,4.3491124260355,1.0,0.0,3.25
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,104.063997268677,0.0,29.7716,0.0,0.0,1.0978,8.0,4.0,3.0,40.46,8.0,36.0,2.0,2.0,0.0,8.0,2.0,0.0,6.125,2.0,2.52,2.0,0.0,1.48760330578512
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,2.0,184.988995552063,0.0,45.9195,1.0,0.0909090909090909,2.8768,11.0,5.0,4.0,44.08,11.0,52.0,2.0,2.0,0.0,11.0,0.0,1.0,9.09090909090909,2.0,3.6,2.0,0.0,1.97530864197531
+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%2C9H2,0.0,324.202991485596,2.0,91.1036,2.0,0.0714285714285714,2.9014,25.0,12.0,11.0,100.88,28.0,138.0,2.0,2.0,0.0,28.0,2.0,0.0,18.3673469387755,4.0,7.55264723378941,6.0,0.0,3.45303210463734
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,1.0,73.4819984436035,0.0,16.333,0.0,0.0,0.74878,4.0,3.0,2.0,23.79,3.0,10.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,1.0,3.0,1.0,0.0,4.0
+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%29,0.0,162.079996109009,1.0,34.271,2.0,0.166666666666667,-2.1914,12.0,6.0,5.0,93.15,12.0,56.0,0.0,2.0,0.0,12.0,0.0,0.0,10.0833333333333,3.0,4.296875,5.0,0.0,2.77777777777778
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,160.130995750427,0.0,53.5428,1.0,0.0714285714285714,3.0592,13.0,7.0,6.0,20.23,14.0,64.0,1.0,1.0,0.0,14.0,1.0,0.0,9.55102040816327,1.0,4.48148148148148,1.0,0.0,2.26843100189036
+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%2C1-5H3,0.0,234.145994186401,0.0,72.8347,12.0,0.705882352941177,0.299300000000001,18.0,10.0,9.0,41.36,17.0,72.0,1.0,1.0,1.0,17.0,0.0,0.0,18.0,4.0,12.0554016620499,4.0,0.0,9.6
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,136.108996391296,0.0,45.9185,2.0,0.181818181818182,2.6225,11.0,7.0,6.0,17.07,11.0,50.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,1.0,4.13265306122449,1.0,0.0,2.5
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,100.0759973526,0.0,34.683,3.0,0.428571428571429,1.8675,8.0,5.0,4.0,17.07,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,1.0,3.9375,1.0,5.0,2.8125
+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%29,0.0,238.180994033813,0.0,80.7108,9.0,0.473684210526316,5.0338,19.0,13.0,12.0,41.82,19.0,82.0,1.0,1.0,0.0,19.0,0.0,1.0,17.0526315789474,3.0,10.7479338842975,3.0,6.0,8.0
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,1.0,127.947998046875,0.0,28.702,2.0,0.5,2.1814,5.0,4.0,3.0,0.0,4.0,14.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,4.0,0.0,2.0,4.0
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,140.096996307373,0.0,45.298,7.0,0.7,2.2959,11.0,9.0,8.0,26.3,10.0,40.0,0.0,0.0,0.0,10.0,0.0,0.0,11.0,2.0,8.1,2.0,4.0,7.90123456790123
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,148.123996734619,0.0,54.4862,1.0,0.0833333333333333,0.1977,12.0,6.0,5.0,55.28,12.0,62.0,2.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,0.0,3.04709141274238,0.0,2.0,2.77777777777778
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,2.0,198.126994132996,0.0,52.874,2.0,0.125,3.7571,15.0,10.0,9.0,9.23,16.0,74.0,0.0,0.0,0.0,16.0,0.0,0.0,11.484375,1.0,5.36507936507936,1.0,0.0,3.5
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,76.0539979934692,0.0,25.589,3.0,0.6,1.3755,6.0,5.0,4.0,17.07,5.0,18.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,1.0,5.0,1.0,3.0,5.33333333333333
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,172.098996162415,0.0,50.8454,3.0,0.230769230769231,2.0989,13.0,7.0,6.0,81.07,13.0,60.0,1.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,4.0,5.0242214532872,2.0,0.0,3.0
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,160.22200012207,0.0,55.232,7.0,0.777777777777778,3.2728,10.0,9.0,8.0,50.6,9.0,34.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,2.0,9.0,2.0,2.0,9.14285714285714
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,1.0,115.93699836731,0.0,24.085,1.0,0.333333333333333,1.7913,4.0,3.0,2.0,0.0,3.0,10.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,3.0,0.0,1.0,4.0
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,72.0659980773926,0.0,27.702,0.0,0.0,2.3406,6.0,3.0,2.0,0.0,6.0,24.0,0.0,0.0,0.0,6.0,0.0,0.0,4.16666666666667,0.0,2.22222222222222,0.0,6.0,1.33333333333333
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,50.0399990081787,0.0,15.904,0.0,0.0,0.91998,4.0,3.0,2.0,23.79,3.0,10.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,1.0,3.0,1.0,1.0,4.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,125.513997077942,1.0,30.9118,0.0,0.0,1.4406,8.0,4.0,3.0,33.12,8.0,36.0,1.0,1.0,0.0,8.0,1.0,0.0,6.125,2.0,2.52,2.0,0.0,1.48760330578512
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,174.13799571991,0.0,58.4305,4.0,0.285714285714286,2.477,14.0,7.0,6.0,20.31,14.0,64.0,0.0,0.0,0.0,14.0,0.0,0.0,12.0714285714286,2.0,5.77777777777778,2.0,0.0,3.27272727272727
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,76.0539979934692,0.0,26.762,1.0,0.2,1.4313,6.0,3.0,2.0,9.23,5.0,24.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,1.0,1.63265306122449,1.0,0.0,5.33333333333333
+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-,0.0,188.144995689392,0.0,58.7248,2.0,0.125,3.8076,15.0,10.0,9.0,44.95,16.0,72.0,1.0,1.0,0.0,16.0,1.0,0.0,11.484375,3.0,5.915,3.0,0.0,3.8109640831758
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,2.0,118.949996948242,0.0,30.58,2.0,0.4,2.0202,6.0,4.0,3.0,0.0,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,3.2,0.0,0.0,3.0
+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%2C1-4H3,0.0,311.21199798584,0.0,77.791,11.0,0.611111111111111,2.7724,19.0,9.0,8.0,138.26,18.0,82.0,0.0,0.0,0.0,18.0,0.0,0.0,19.0,8.0,9.8336483931947,8.0,0.0,7.3728
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,120.109996795654,0.0,41.662,0.0,0.0,2.8326,10.0,4.0,3.0,0.0,12.0,60.0,0.0,0.0,0.0,12.0,0.0,0.0,5.625,0.0,1.77777777777778,0.0,10.0,0.777777777777778
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,124.101997375488,0.0,38.928,5.0,0.555555555555556,2.37416,10.0,9.0,8.0,47.58,9.0,34.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,2.0,9.0,2.0,4.0,9.14285714285714
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,2.0,182.992995262146,0.0,46.4665,1.0,0.0909090909090909,3.196,11.0,6.0,5.0,17.07,11.0,52.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,1.0,3.6,1.0,0.0,2.21453287197232
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,88.0649976730347,0.0,30.206,3.0,0.5,1.7656,7.0,5.0,4.0,17.07,6.0,24.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,1.0,4.16666666666667,1.0,3.0,6.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,158.138996124268,0.0,56.1667,2.0,0.142857142857143,3.4302,13.0,8.0,7.0,12.03,14.0,62.0,1.0,1.0,0.0,14.0,0.0,0.0,9.55102040816327,1.0,5.0242214532872,0.0,0.0,3.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,124.097996711731,0.0,42.3178,0.0,0.0,2.3174,10.0,5.0,4.0,20.23,10.0,48.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,1.0,2.93877551020408,1.0,0.0,1.75
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,255.261001586914,0.0,73.22,9.0,0.692307692307692,4.4208,14.0,9.0,8.0,110.96,13.0,56.0,0.0,0.0,0.0,13.0,0.0,0.0,14.0,5.0,8.32,5.0,0.0,7.04
+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%2Fs1,0.0,160.130995750427,0.0,53.6578,1.0,0.0714285714285714,2.7051,13.0,7.0,6.0,20.23,14.0,64.0,1.0,1.0,0.0,14.0,0.0,1.0,9.55102040816327,1.0,4.48148148148148,1.0,2.0,2.26843100189036
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,122.105997085571,0.0,44.1967,3.0,0.333333333333333,-1.2291,10.0,6.0,5.0,4.44,9.0,36.0,1.0,1.0,1.0,9.0,0.0,0.0,10.0,0.0,7.11111111111111,0.0,0.0,5.53086419753086
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,78.0499982833862,0.0,26.5532,3.0,0.6,-1.438,6.0,5.0,4.0,36.84,5.0,18.0,2.0,1.0,1.0,5.0,0.0,1.0,6.0,1.0,5.0,1.0,0.0,5.33333333333333
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,72.0659980773926,0.0,29.628,1.0,0.2,2.1386,6.0,5.0,4.0,0.0,5.0,18.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,5.0,0.0,0.0,5.33333333333333
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,160.22200012207,0.0,54.688,3.0,0.333333333333333,3.9648,10.0,5.0,4.0,50.6,9.0,46.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,2.0,2.93877551020408,2.0,0.0,9.14285714285714
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,2.0,259.046993255615,0.0,68.3655,3.0,0.166666666666667,4.5982,17.0,10.0,9.0,26.3,18.0,84.0,0.0,0.0,0.0,18.0,0.0,0.0,13.4320987654321,2.0,6.25,2.0,0.0,3.72889417360285
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0,134.116996765137,0.0,49.4664,3.0,0.272727272727273,2.6114,11.0,8.0,7.0,26.02,11.0,48.0,1.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,1.0,4.79289940828402,1.0,2.0,3.26530612244898
+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%2C1-2H3,0.0,232.149993896484,0.0,66.902,8.0,0.444444444444444,1.9715,18.0,9.0,8.0,52.6,18.0,80.0,0.0,0.0,0.0,18.0,0.0,0.0,16.0555555555556,4.0,8.99173553719008,4.0,0.0,5.68047337278106
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,232.149993896484,0.0,70.202,13.0,0.764705882352941,3.2334,18.0,15.0,14.0,52.6,17.0,70.0,0.0,0.0,0.0,17.0,0.0,0.0,18.0,4.0,13.4320987654321,4.0,6.0,13.2871972318339
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,112.086997032166,0.0,39.346,3.0,0.375,2.3218,9.0,6.0,5.0,17.07,8.0,34.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,1.0,4.83950617283951,1.0,0.0,8.0
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,1.0,163.980997085571,0.0,42.553,5.0,0.714285714285714,3.3517,8.0,7.0,6.0,0.0,7.0,26.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,0.0,7.0,0.0,5.0,7.2
+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%2C1H3,0.0,196.163994789124,0.0,69.8038,8.0,0.5,4.6853,16.0,13.0,12.0,20.23,16.0,68.0,1.0,1.0,0.0,16.0,1.0,0.0,14.0625,1.0,9.07407407407407,1.0,7.0,7.05817174515235
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,142.09299659729,0.0,43.5046,1.0,0.0909090909090909,2.0001,11.0,6.0,5.0,52.82,11.0,50.0,2.0,2.0,0.0,11.0,1.0,1.0,9.09090909090909,3.0,4.13265306122449,3.0,0.0,2.84444444444444
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,76.0539979934692,0.0,25.519,2.0,0.4,1.2314,6.0,4.0,3.0,17.07,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,1.0,3.2,1.0,3.0,5.33333333333333
+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-,0.0,266.190993309021,2.0,78.9502,4.0,0.173913043478261,2.9351,21.0,13.0,12.0,38.77,23.0,106.0,0.0,0.0,0.0,23.0,0.0,0.0,15.8790170132325,4.0,8.02222222222222,4.0,1.0,4.48753462603878
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0,172.094995498657,0.0,46.5983,3.0,0.230769230769231,1.2219,13.0,7.0,6.0,55.76,13.0,60.0,1.0,1.0,0.0,13.0,1.0,0.0,11.0769230769231,4.0,5.0242214532872,4.0,0.0,2.47933884297521
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.0,136.065997123718,1.0,34.7238,1.0,0.1,1.2186,10.0,5.0,4.0,78.94,10.0,46.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,4.0,3.40828402366864,2.0,0.0,1.99111111111111
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0,186.148995399475,0.0,61.6284,3.0,0.1875,2.8478,15.0,9.0,8.0,35.25,16.0,72.0,1.0,0.0,0.0,16.0,0.0,0.0,11.484375,2.0,5.915,2.0,0.0,3.8109640831758
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,158.138996124268,0.0,62.0774,10.0,0.833333333333333,2.7104,13.0,12.0,11.0,16.61,12.0,46.0,1.0,0.0,1.0,12.0,0.0,0.0,13.0,0.0,12.0,0.0,8.0,12.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,176.15599822998,0.0,53.1588,4.0,0.363636363636364,1.6742,12.0,8.0,7.0,79.48,11.0,50.0,1.0,1.0,0.0,11.0,0.0,1.0,12.0,5.0,5.61224489795918,5.0,0.0,6.25
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,112.086997032166,0.0,39.44,5.0,0.625,2.5458,9.0,7.0,6.0,17.07,8.0,32.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,1.0,6.125,1.0,5.0,8.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,64.0429983139038,1.0,20.053,0.0,0.0,0.7968,5.0,2.0,1.0,9.23,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,3.2,1.0,1.44,1.0,0.0,0.64
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,184.243999481201,0.0,64.466,9.0,0.818181818181818,4.053,12.0,11.0,10.0,50.6,11.0,42.0,0.0,0.0,0.0,11.0,0.0,0.0,12.0,2.0,11.0,2.0,2.0,11.1111111111111
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,100.079998016357,0.0,29.694,3.0,0.428571428571429,1.59396,8.0,7.0,6.0,47.58,7.0,26.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,2.0,7.0,2.0,2.0,7.2
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,3.0,303.758996963501,1.0,41.6877,0.0,0.0,2.6972,8.0,4.0,3.0,28.68,8.0,38.0,1.0,1.0,0.0,8.0,0.0,0.0,6.125,1.0,2.08264462809917,1.0,0.0,1.25
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0,192.128994941711,0.0,56.2876,2.0,0.125,2.8901,15.0,10.0,9.0,49.69,16.0,74.0,2.0,2.0,0.0,16.0,2.0,0.0,11.484375,3.0,5.36507936507936,3.0,0.0,3.5
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0,116.074996948242,0.0,33.4943,1.0,0.111111111111111,1.2047,9.0,5.0,4.0,37.3,9.0,40.0,1.0,1.0,0.0,9.0,1.0,0.0,7.11111111111111,2.0,3.2396694214876,2.0,0.0,1.70414201183432
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,1.0,195.978996276855,0.0,41.1943,1.0,0.1,1.9672,10.0,5.0,4.0,37.3,10.0,46.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,2.0,3.40828402366864,2.0,0.0,1.99111111111111
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0,124.097996711731,0.0,43.5288,3.0,0.333333333333333,1.8068,10.0,6.0,5.0,20.23,9.0,42.0,1.0,1.0,0.0,9.0,0.0,1.0,10.0,1.0,4.0,1.0,4.0,5.53086419753086
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0,100.0759973526,0.0,32.8438,0.0,0.0,1.7006,8.0,5.0,4.0,20.23,8.0,36.0,1.0,1.0,0.0,8.0,1.0,0.0,6.125,1.0,2.52,1.0,0.0,1.8
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,112.086997032166,0.0,36.5665,1.0,0.111111111111111,1.8075,9.0,5.0,4.0,17.07,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,1.70414201183432
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,1.0,163.538995742798,0.0,42.7915,2.0,0.181818181818182,2.1266,11.0,7.0,6.0,26.3,11.0,50.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,2.0,4.13265306122449,2.0,0.0,2.5
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,156.095995903015,1.0,44.747,4.0,0.333333333333333,1.2847,12.0,7.0,6.0,35.53,12.0,54.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,3.0,4.88888888888889,3.0,0.0,3.515625
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,3.0,203.074994087219,0.0,41.9308,2.0,0.142857142857143,2.8424,14.0,6.0,5.0,66.05,14.0,70.0,1.0,1.0,0.0,14.0,1.0,0.0,12.0714285714286,3.0,4.24489795918367,1.0,0.0,2.99432892249527
+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-1,0.0,132.073996543884,0.0,31.5915,1.0,0.1,0.1939,10.0,5.0,4.0,63.19,10.0,46.0,0.0,2.0,0.0,10.0,0.0,0.0,8.1,1.0,3.40828402366864,3.0,0.0,1.99111111111111
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,2.0,211.839997291565,0.0,33.5948,2.0,0.4,1.1371,6.0,4.0,3.0,20.23,5.0,20.0,1.0,1.0,0.0,5.0,0.0,1.0,6.0,1.0,3.2,1.0,0.0,3.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,5.0,201.286994934082,0.0,35.784,1.0,0.166666666666667,3.1603,7.0,3.0,2.0,0.0,6.0,30.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,0.0,1.85185185185185,0.0,0.0,2.66666666666667
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0,112.086997032166,0.0,37.4848,1.0,0.111111111111111,1.9546,9.0,6.0,5.0,20.23,9.0,40.0,1.0,1.0,0.0,9.0,1.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,2.0
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0,136.108996391296,0.0,45.6128,0.0,0.0,2.5454,11.0,5.0,4.0,20.23,12.0,56.0,1.0,1.0,0.0,12.0,1.0,0.0,7.63888888888889,1.0,3.1640625,1.0,0.0,1.45124716553288
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,62.0509986877441,0.0,20.427,1.0,0.25,1.08608,5.0,4.0,3.0,23.79,4.0,14.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,1.0,4.0,1.0,0.0,4.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,3.0,167.088994979858,0.0,36.159,1.0,0.0833333333333333,2.57708,12.0,6.0,5.0,23.79,12.0,58.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,1.0,3.80622837370242,1.0,0.0,2.77777777777778
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,176.086996078491,0.0,48.823,2.0,0.153846153846154,2.8578,13.0,6.0,5.0,91.64,13.0,62.0,0.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,4.0,4.48148148148148,0.0,0.0,2.72108843537415
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,1.0,193.986996650696,0.0,43.5995,1.0,0.1,2.3325,10.0,5.0,4.0,44.08,10.0,46.0,2.0,2.0,0.0,10.0,0.0,1.0,8.1,2.0,3.40828402366864,2.0,0.0,2.28571428571429
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,1.0,209.543994903564,0.0,51.6135,3.0,0.214285714285714,2.558,14.0,7.0,6.0,72.12,14.0,66.0,0.0,0.0,0.0,14.0,0.0,0.0,12.0714285714286,4.0,5.18559556786704,2.0,0.0,2.99432892249527
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,176.137996673584,1.0,59.378,6.0,0.428571428571429,-1.8278,14.0,11.0,10.0,64.16,14.0,60.0,4.0,2.0,2.0,14.0,0.0,0.0,12.0714285714286,0.0,7.3125,0.0,0.0,4.88888888888889
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,184.105995178223,0.0,51.734,9.0,0.692307692307692,1.673,14.0,11.0,10.0,52.6,13.0,54.0,0.0,0.0,0.0,13.0,0.0,0.0,14.0,4.0,9.55102040816327,4.0,2.0,9.37278106508876
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,2.0,158.970995903015,0.0,38.1268,0.0,0.0,2.699,9.0,5.0,4.0,20.23,9.0,42.0,1.0,1.0,0.0,9.0,1.0,0.0,7.11111111111111,1.0,2.72222222222222,1.0,0.0,1.70414201183432
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,100.0759973526,0.0,31.4548,0.0,0.0,1.1673,8.0,4.0,3.0,20.23,9.0,44.0,1.0,1.0,0.0,9.0,0.0,1.0,4.83950617283951,1.0,1.49112426035503,1.0,4.0,0.622837370242215
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,126.093997001648,0.0,45.3215,4.0,0.444444444444444,-0.3196,10.0,5.0,4.0,24.67,9.0,40.0,2.0,2.0,1.0,9.0,0.0,1.0,10.0,1.0,4.7603305785124,1.0,0.0,3.70247933884298
+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,0.0,218.193994522095,1.0,75.109,2.0,0.1,4.4156,18.0,10.0,9.0,12.89,20.0,92.0,0.0,0.0,0.0,20.0,0.0,0.0,13.005,1.0,6.43786982248521,1.0,0.0,3.32179930795848
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,239.192999839783,0.0,66.3155,9.0,0.692307692307692,3.6538,14.0,9.0,8.0,95.94,13.0,56.0,0.0,0.0,0.0,13.0,0.0,0.0,14.0,5.0,8.32,5.0,0.0,7.04
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,74.0619983673096,0.0,29.3221,1.0,0.2,0.2728,6.0,3.0,2.0,27.64,5.0,22.0,1.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,2.22222222222222,0.0,2.0,3.0
+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%2C1-2H3,0.0,256.171993255615,0.0,76.823,10.0,0.5,3.6004,20.0,13.0,12.0,52.6,20.0,88.0,0.0,0.0,0.0,20.0,0.0,0.0,18.05,4.0,10.6875,4.0,4.0,6.54934601664685
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,108.098997116089,0.0,40.531,1.0,0.111111111111111,2.81,9.0,5.0,4.0,0.0,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,0.0,3.2396694214876,0.0,0.0,2.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,5.0,265.329993247986,0.0,53.1568,0.0,0.0,4.6592,12.0,5.0,4.0,20.23,12.0,60.0,1.0,1.0,0.0,12.0,1.0,0.0,10.0833333333333,1.0,3.39506172839506,1.0,0.0,1.5625
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,1.0,109.5149974823,0.0,35.1487,3.0,0.5,-0.2402,7.0,5.0,4.0,4.44,6.0,24.0,1.0,1.0,1.0,6.0,0.0,0.0,7.0,0.0,4.16666666666667,0.0,0.0,6.0
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,230.110994338989,0.0,57.943,5.0,0.294117647058824,1.6912,17.0,9.0,8.0,98.42,17.0,80.0,0.0,0.0,0.0,17.0,0.0,0.0,15.0588235294118,6.0,6.80529300567108,4.0,0.0,3.72889417360285
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,169.964997291565,1.0,33.6018,0.0,0.0,1.5497,8.0,4.0,3.0,33.12,8.0,36.0,1.0,1.0,0.0,8.0,1.0,0.0,6.125,2.0,2.52,2.0,0.0,1.48760330578512
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,64.0429983139038,0.0,20.972,2.0,0.5,0.9854,5.0,4.0,3.0,17.07,4.0,14.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,1.0,4.0,1.0,2.0,4.0
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,1.0,197.670999526978,1.0,51.882,0.0,0.0,3.2384,11.0,6.0,5.0,79.93,12.0,58.0,1.0,1.0,0.0,12.0,0.0,0.0,7.63888888888889,2.0,2.80276816608997,3.0,0.0,1.45124716553288
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,4.0,227.884994506836,0.0,50.8944,0.0,0.0,3.8824,11.0,5.0,4.0,26.02,11.0,54.0,1.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,1.0,3.1640625,1.0,0.0,1.6
+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-1,0.0,228.11899471283,0.0,61.7245,2.0,0.111111111111111,3.8464,17.0,7.0,6.0,114.7,18.0,88.0,0.0,1.0,0.0,18.0,0.0,0.0,13.4320987654321,4.0,5.32544378698225,1.0,0.0,2.56
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,134.116996765137,0.0,45.9251,0.0,0.0,1.1971,11.0,4.0,3.0,27.64,13.0,68.0,1.0,0.0,0.0,13.0,0.0,0.0,6.50887573964497,0.0,1.83673469387755,0.0,6.0,0.877914951989026
+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%2Fs1,0.0,272.217992782593,0.0,87.5935,2.0,0.0833333333333333,3.8715,22.0,10.0,9.0,40.13,24.0,124.0,0.0,1.0,0.0,24.0,0.0,0.0,16.84375,1.0,5.81717451523546,2.0,10.0,2.60631001371742
+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,0.0,196.163994789124,0.0,64.7158,2.0,0.117647058823529,2.5557,16.0,8.0,7.0,20.23,17.0,80.0,1.0,1.0,0.0,17.0,0.0,1.0,12.4567474048443,1.0,5.55765595463138,1.0,0.0,2.65140478668054
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,125.513997077942,1.0,30.9118,0.0,0.0,1.4406,8.0,4.0,3.0,33.12,8.0,36.0,1.0,1.0,0.0,8.0,1.0,0.0,6.125,2.0,2.52,2.0,0.0,1.8
+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%2C1-5H3,0.0,283.183997154236,1.0,79.249,7.0,0.368421052631579,4.2353,19.0,9.0,8.0,95.37,19.0,90.0,0.0,0.0,0.0,19.0,0.0,0.0,17.0526315789474,6.0,7.69526627218935,6.0,0.0,5.47919143876338
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,96.0879974365234,0.0,35.916,0.0,0.0,2.3034,8.0,5.0,4.0,0.0,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,2.52,0.0,0.0,1.8
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0,102.071997642517,1.0,29.6245,1.0,0.125,0.8941,8.0,5.0,4.0,29.96,8.0,34.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,2.0,3.11111111111111,2.0,0.0,1.8
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,110.094997406006,0.0,43.2431,5.0,0.625,1.5872,9.0,7.0,6.0,27.64,8.0,32.0,1.0,0.0,0.0,8.0,0.0,0.0,9.0,0.0,6.125,0.0,5.0,8.0
+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%2Fs1,0.0,272.217992782593,0.0,87.6635,1.0,0.0416666666666667,4.0156,22.0,10.0,9.0,40.13,24.0,124.0,0.0,1.0,0.0,24.0,0.0,0.0,16.84375,1.0,5.81717451523546,2.0,9.0,2.60631001371742
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,152.107995986938,1.0,47.873,5.0,0.416666666666667,2.6624,12.0,9.0,8.0,26.3,12.0,52.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,2.0,5.61224489795918,2.0,5.0,4.0
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,144.131996154785,0.0,55.233,2.0,0.166666666666667,3.6271,12.0,7.0,6.0,0.0,12.0,58.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,0.0,3.80622837370242,0.0,0.0,2.77777777777778
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,162.126996040344,0.0,55.3905,4.0,0.307692307692308,2.3453,13.0,8.0,7.0,20.31,13.0,58.0,0.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,2.0,5.671875,2.0,0.0,3.0
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,2.0,273.890995979309,0.0,48.2218,0.0,0.0,2.78888,11.0,6.0,5.0,44.02,11.0,52.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,2.0,3.6,2.0,0.0,1.97530864197531
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0,116.074996948242,0.0,34.6588,1.0,0.111111111111111,1.4008,9.0,5.0,4.0,29.46,9.0,40.0,1.0,1.0,0.0,9.0,1.0,0.0,7.11111111111111,2.0,3.2396694214876,2.0,0.0,2.0
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0,212.188997268677,1.0,56.034,2.0,0.125,2.5093,15.0,8.0,7.0,60.34,16.0,78.0,0.0,0.0,0.0,16.0,0.0,0.0,11.484375,3.0,4.47258979206049,4.0,0.0,2.39714625445898
+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,0.0,263.170994758606,0.0,85.8345,3.0,0.136363636363636,3.326,20.0,8.0,7.0,26.88,22.0,104.0,0.0,0.0,0.0,22.0,0.0,0.0,14.9173553719008,1.0,6.84,1.0,0.0,3.12244897959184
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,1.0,137.528997421265,1.0,34.1894,0.0,0.0,0.851,9.0,4.0,3.0,52.53,9.0,42.0,2.0,2.0,0.0,9.0,0.0,0.0,7.11111111111111,2.0,2.72222222222222,2.0,0.0,2.0
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0,166.114995956421,0.0,52.8266,5.0,0.384615384615385,0.4776,13.0,7.0,6.0,43.7,13.0,56.0,2.0,2.0,0.0,13.0,0.0,2.0,11.0769230769231,3.0,6.45333333333333,3.0,0.0,3.7037037037037
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0,112.086997032166,0.0,36.8678,0.0,0.0,1.3148,9.0,5.0,4.0,20.23,9.0,42.0,1.0,1.0,0.0,9.0,0.0,1.0,7.11111111111111,1.0,2.72222222222222,1.0,3.0,1.70414201183432
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.0,160.134996414185,1.0,51.7405,2.0,0.142857142857143,1.7869,13.0,8.0,7.0,21.05,14.0,62.0,2.0,1.0,2.0,14.0,0.0,0.0,9.55102040816327,0.0,5.0242214532872,0.0,0.0,3.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,180.074995994568,0.0,45.7508,2.0,0.153846153846154,2.255,13.0,6.0,5.0,111.87,13.0,62.0,1.0,1.0,0.0,13.0,1.0,0.0,11.0769230769231,5.0,4.48148148148148,1.0,0.0,2.47933884297521
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,1.0,133.536996841431,0.0,40.6014,0.0,0.0,2.2306,9.0,5.0,4.0,26.02,9.0,42.0,1.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,2.72222222222222,1.0,0.0,1.70414201183432
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,52.0319986343384,0.0,16.261,1.0,0.333333333333333,0.3713,4.0,3.0,2.0,17.07,3.0,10.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,1.0,3.0,1.0,0.0,4.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0,134.069996833801,0.0,36.9288,1.0,0.1,1.8236,10.0,6.0,5.0,66.05,10.0,46.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,3.0,3.40828402366864,1.0,0.0,2.28571428571429
+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,0.0,212.162994384766,1.0,67.92,1.0,0.0526315789473684,3.46,17.0,9.0,8.0,30.21,19.0,90.0,0.0,0.0,0.0,19.0,0.0,0.0,12.0554016620499,1.0,5.32544378698225,2.0,0.0,2.56
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,136.108996391296,1.0,45.527,0.0,0.0,2.7441,11.0,4.0,3.0,9.23,12.0,64.0,0.0,0.0,0.0,12.0,0.0,0.0,7.63888888888889,1.0,2.025,1.0,2.0,1.11111111111111
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,121.525997161865,0.0,35.8644,0.0,0.0,1.9222,8.0,5.0,4.0,26.02,8.0,36.0,1.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,2.52,1.0,0.0,1.8
+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%29,0.0,122.105997085571,0.0,44.6301,2.0,0.2,0.8595,10.0,6.0,5.0,27.64,10.0,44.0,1.0,0.0,0.0,10.0,0.0,0.0,8.1,0.0,4.0,0.0,0.0,3.11111111111111
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0,100.0759973526,0.0,34.3648,3.0,0.428571428571429,1.1707,8.0,6.0,5.0,20.23,7.0,28.0,1.0,1.0,0.0,7.0,0.0,1.0,8.0,1.0,5.14285714285714,1.0,3.0,5.0
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,86.072998046875,1.0,28.974,0.0,0.0,1.39,7.0,4.0,3.0,12.89,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,5.14285714285714,1.0,2.34375,1.0,0.0,1.5
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,88.0649976730347,0.0,31.0178,3.0,0.5,1.1094,7.0,5.0,4.0,20.23,6.0,24.0,1.0,1.0,0.0,6.0,0.0,1.0,7.0,1.0,4.16666666666667,1.0,0.0,3.84
+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%2Fs1,0.0,136.108996391296,0.0,47.3498,1.0,0.0909090909090909,2.4395,11.0,6.0,5.0,20.23,11.0,52.0,1.0,1.0,0.0,11.0,0.0,1.0,9.09090909090909,1.0,3.6,1.0,7.0,2.21453287197232
+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%29,0.0,202.147994995117,0.0,63.3746,2.0,0.117647058823529,3.0285,16.0,9.0,8.0,52.82,17.0,78.0,2.0,2.0,0.0,17.0,1.0,1.0,12.4567474048443,3.0,6.07438016528926,3.0,0.0,3.49519890260631
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0,174.13799571991,1.0,54.1115,2.0,0.133333333333333,2.3126,14.0,8.0,7.0,29.96,15.0,68.0,0.0,0.0,0.0,15.0,0.0,0.0,10.5155555555556,2.0,5.18559556786704,2.0,0.0,2.75
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,130.081996917725,0.0,40.001,1.0,0.1,2.4264,10.0,5.0,4.0,45.82,10.0,46.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,2.0,3.40828402366864,0.0,0.0,2.28571428571429
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,62.0509986877441,1.0,20.7927,0.0,0.0,1.0147,5.0,2.0,1.0,15.79,5.0,20.0,1.0,1.0,0.0,5.0,0.0,0.0,3.2,0.0,1.44,0.0,0.0,0.64
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,1.0,147.543996810913,0.0,40.5794,0.0,0.0,1.79388,10.0,5.0,4.0,49.81,10.0,46.0,1.0,0.0,0.0,10.0,0.0,0.0,8.1,2.0,3.40828402366864,2.0,0.0,1.99111111111111
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,104.063997268677,0.0,31.519,2.0,0.285714285714286,1.348,8.0,4.0,3.0,26.3,7.0,34.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,2.0,2.52,2.0,0.0,7.2
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,160.130995750427,1.0,53.72,0.0,0.0,3.586,13.0,6.0,5.0,13.14,15.0,72.0,0.0,0.0,0.0,15.0,0.0,0.0,8.32,0.0,3.29251700680272,1.0,0.0,1.33333333333333
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,172.141995429993,0.0,60.153,2.0,0.142857142857143,3.6582,14.0,7.0,6.0,17.07,14.0,68.0,0.0,0.0,0.0,14.0,0.0,0.0,12.0714285714286,1.0,4.68,1.0,4.0,3.27272727272727
+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,0.0,311.167993545532,0.0,88.8165,6.0,0.24,5.3315,23.0,10.0,9.0,54.57,25.0,116.0,0.0,0.0,0.0,25.0,0.0,0.0,17.8112,4.0,8.90909090909091,4.0,0.0,5.78566732412886
+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%29,0.0,162.126996040344,0.0,53.6599,2.0,0.153846153846154,2.083,13.0,7.0,6.0,43.09,13.0,64.0,1.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,2.0,4.02216066481994,2.0,0.0,3.0
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,136.108996391296,0.0,49.6958,8.0,0.8,3.1194,11.0,10.0,9.0,20.23,10.0,38.0,1.0,1.0,0.0,10.0,0.0,1.0,11.0,1.0,10.0,1.0,8.0,10.0
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,140.096996307373,0.0,44.283,2.0,0.181818181818182,2.0122,11.0,6.0,5.0,18.46,11.0,50.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,2.0,4.13265306122449,2.0,0.0,1.97530864197531
+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%2C1-2H3,0.0,216.150994300842,0.0,68.0185,8.0,0.470588235294118,3.4668,17.0,12.0,11.0,35.53,17.0,74.0,0.0,0.0,0.0,17.0,0.0,0.0,15.0588235294118,3.0,9.0,3.0,4.0,5.44444444444444
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,3.0,146.379996299744,0.0,27.3758,1.0,0.2,1.3489,6.0,3.0,2.0,20.23,5.0,24.0,1.0,1.0,0.0,5.0,0.0,1.0,6.0,1.0,1.63265306122449,1.0,0.0,5.33333333333333
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,42.0209999084473,0.0,9.9744,0.0,0.0,-0.1183,3.0,2.0,1.0,38.38,2.0,6.0,1.0,1.0,0.0,2.0,0.0,0.0,3.0,2.0,2.0,2.0,0.0,0.0
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0,192.085995674133,0.0,50.4878,2.0,0.142857142857143,2.5634,14.0,6.0,5.0,111.87,14.0,68.0,1.0,1.0,0.0,14.0,1.0,0.0,12.0714285714286,5.0,4.68,1.0,0.0,2.75
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,102.071997642517,0.0,32.3065,0.0,0.0,1.7807,8.0,5.0,4.0,32.59,8.0,34.0,1.0,1.0,0.0,8.0,0.0,0.0,6.125,2.0,3.11111111111111,2.0,3.0,1.8
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,110.094997406006,0.0,43.2651,6.0,0.75,1.5888,9.0,8.0,7.0,27.64,8.0,30.0,1.0,0.0,0.0,8.0,0.0,0.0,9.0,0.0,8.0,0.0,6.0,8.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,84.076997756958,0.0,31.179,0.0,0.0,1.995,7.0,4.0,3.0,0.0,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,5.14285714285714,0.0,2.34375,0.0,0.0,1.5
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,142.09299659729,0.0,43.5046,1.0,0.0909090909090909,2.0001,11.0,6.0,5.0,52.82,11.0,50.0,2.0,2.0,0.0,11.0,1.0,1.0,9.09090909090909,3.0,4.13265306122449,3.0,0.0,3.26530612244898
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,3.0,130.380996704102,0.0,26.214,1.0,0.25,2.0289,5.0,3.0,2.0,0.0,4.0,16.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,2.25,0.0,0.0,4.0
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0,122.105997085571,0.0,44.7464,3.0,0.3,0.7699,10.0,7.0,6.0,16.61,10.0,42.0,1.0,0.0,1.0,10.0,0.0,0.0,8.1,0.0,4.7603305785124,0.0,0.0,3.11111111111111
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,136.108996391296,0.0,49.869,8.0,0.8,3.3834,11.0,10.0,9.0,9.23,10.0,38.0,0.0,0.0,0.0,10.0,0.0,0.0,11.0,1.0,10.0,1.0,6.0,10.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,64.0429983139038,0.0,20.5358,0.0,0.0,0.00200000000000006,5.0,4.0,3.0,20.23,4.0,14.0,1.0,1.0,0.0,4.0,0.0,1.0,5.0,1.0,4.0,1.0,0.0,4.0
+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%29,0.0,190.136995315552,0.0,60.5638,2.0,0.125,2.7624,15.0,8.0,7.0,41.82,16.0,74.0,1.0,1.0,0.0,16.0,0.0,1.0,11.484375,3.0,5.36507936507936,3.0,0.0,2.76543209876543
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,148.119996070862,0.0,53.291,8.0,0.727272727272727,3.7161,12.0,10.0,9.0,17.07,11.0,44.0,0.0,0.0,0.0,11.0,0.0,0.0,12.0,1.0,9.09090909090909,1.0,8.0,11.1111111111111
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.0,107.518997192383,0.0,31.452,0.0,0.0,2.34,7.0,4.0,3.0,0.0,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,5.14285714285714,0.0,2.34375,0.0,0.0,1.5
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,64.0429983139038,0.0,20.5138,0.0,0.0,0.0003999999999999,5.0,3.0,2.0,20.23,4.0,16.0,1.0,1.0,0.0,4.0,0.0,1.0,5.0,1.0,2.25,1.0,0.0,4.0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,1.0,123.517996788025,0.0,33.1168,0.0,0.0,2.0456,8.0,5.0,4.0,20.23,8.0,36.0,1.0,1.0,0.0,8.0,1.0,0.0,6.125,1.0,2.52,1.0,0.0,1.8
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,1.0,248.010994911194,0.0,57.6705,4.0,0.285714285714286,2.2814,14.0,7.0,6.0,35.53,14.0,64.0,0.0,0.0,0.0,14.0,0.0,0.0,12.0714285714286,3.0,5.77777777777778,3.0,0.0,2.99432892249527
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,180.074995994568,0.0,45.7508,2.0,0.153846153846154,2.255,13.0,6.0,5.0,111.87,13.0,62.0,1.0,1.0,0.0,13.0,1.0,0.0,11.0769230769231,5.0,4.48148148148148,1.0,0.0,2.72108843537415
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,3.0,192.431995391846,0.0,45.8844,0.0,0.0,3.229,10.0,5.0,4.0,26.02,10.0,48.0,1.0,0.0,0.0,10.0,0.0,0.0,8.1,1.0,2.93877551020408,1.0,0.0,1.55017301038062
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,114.082997322083,1.0,35.4175,1.0,0.111111111111111,1.2277,9.0,4.0,3.0,22.0,9.0,42.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,2.72222222222222,2.0,0.0,1.46938775510204
+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%2C1-3H3,0.0,291.224998474121,0.0,77.3005,7.0,0.388888888888889,4.6166,18.0,10.0,9.0,105.87,18.0,84.0,0.0,0.0,0.0,18.0,0.0,0.0,16.0555555555556,5.0,7.55555555555556,5.0,0.0,5.26748971193416
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,116.082998275757,1.0,31.7114,0.0,0.0,-0.0989999999999998,9.0,5.0,4.0,65.42,9.0,42.0,2.0,2.0,0.0,9.0,0.0,0.0,7.11111111111111,3.0,2.72222222222222,3.0,0.0,1.70414201183432
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,1.0,167.972997665405,1.0,34.3474,0.0,0.0,1.2567,8.0,5.0,4.0,39.64,8.0,36.0,2.0,2.0,0.0,8.0,0.0,0.0,6.125,1.0,2.52,1.0,0.0,1.8
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,124.097996711731,0.0,45.0788,7.0,0.777777777777778,2.7293,10.0,9.0,8.0,20.23,9.0,34.0,1.0,1.0,0.0,9.0,0.0,1.0,10.0,1.0,9.0,1.0,7.0,9.14285714285714
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,114.082997322083,0.0,39.6567,3.0,0.375,-0.644,9.0,5.0,4.0,21.51,8.0,36.0,1.0,1.0,1.0,8.0,0.0,0.0,9.0,1.0,3.92,1.0,1.0,4.5
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,134.116996765137,0.0,51.0517,3.0,0.272727272727273,1.2438,11.0,6.0,5.0,4.44,11.0,48.0,1.0,1.0,1.0,11.0,0.0,0.0,9.09090909090909,0.0,4.79289940828402,0.0,3.0,2.5
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0,112.086997032166,1.0,35.641,0.0,0.0,1.6215,9.0,4.0,3.0,9.23,10.0,46.0,0.0,0.0,0.0,10.0,0.0,0.0,5.76,1.0,2.31952662721893,1.0,0.0,0.996539792387543
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,92.0529975891113,0.0,26.924,3.0,0.5,0.9595,7.0,5.0,4.0,26.3,6.0,24.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,2.0,4.16666666666667,2.0,1.0,6.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,136.200000762939,0.0,45.498,5.0,0.714285714285714,3.1878,8.0,7.0,6.0,50.6,7.0,26.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,2.0,7.0,2.0,2.0,7.2
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.0,194.423995018005,0.0,43.1368,0.0,0.0,3.3524,10.0,5.0,4.0,20.23,10.0,48.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,1.0,2.93877551020408,1.0,0.0,1.75
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,122.105997085571,0.0,48.5707,6.0,0.666666666666667,1.1013,10.0,6.0,5.0,4.44,9.0,36.0,1.0,1.0,1.0,9.0,0.0,0.0,10.0,0.0,7.11111111111111,0.0,3.0,5.53086419753086
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,184.113996505737,2.0,51.196,0.0,0.0,-1.0293,14.0,6.0,5.0,61.82,15.0,76.0,0.0,0.0,0.0,15.0,0.0,0.0,10.5155555555556,3.0,3.53875236294896,6.0,0.0,1.45454545454545
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,62.0509986877441,0.0,23.9564,0.0,0.0,0.3224,5.0,2.0,1.0,0.0,4.0,20.0,0.0,0.0,1.0,4.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,122.105997085571,0.0,45.0907,2.0,0.2,0.3311,10.0,6.0,5.0,4.44,10.0,44.0,1.0,1.0,1.0,10.0,0.0,0.0,8.1,0.0,4.0,0.0,0.0,3.11111111111111
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,102.071997642517,1.0,30.714,0.0,0.0,1.5998,8.0,4.0,3.0,26.03,8.0,38.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,2.08264462809917,2.0,0.0,1.25
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0,172.14599609375,2.0,55.882,3.0,0.2,2.2618,14.0,9.0,8.0,25.78,15.0,66.0,0.0,0.0,0.0,15.0,0.0,0.0,10.5155555555556,2.0,5.77777777777778,2.0,0.0,3.59183673469388
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,116.074996948242,0.0,35.97,4.0,0.5,1.2917,9.0,6.0,5.0,26.3,8.0,34.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,2.0,4.83950617283951,2.0,0.0,4.5
+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%2Fs1,0.0,272.217992782593,0.0,87.3455,2.0,0.0833333333333333,3.5702,22.0,10.0,9.0,40.13,24.0,124.0,0.0,1.0,0.0,24.0,0.0,0.0,16.84375,1.0,5.81717451523546,2.0,3.0,2.60631001371742
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,88.068998336792,1.0,27.5185,0.0,0.0,0.2165,7.0,4.0,3.0,21.05,7.0,30.0,2.0,1.0,2.0,7.0,0.0,0.0,5.14285714285714,0.0,2.34375,0.0,0.0,1.5
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,52.0319986343384,0.0,17.2828,1.0,0.333333333333333,0.1647,4.0,3.0,2.0,20.23,3.0,10.0,1.0,1.0,0.0,3.0,0.0,1.0,4.0,1.0,3.0,1.0,0.0,4.0
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0,100.079998016357,1.0,28.952,0.0,0.0,0.95328,8.0,5.0,4.0,36.68,8.0,34.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,2.0,3.11111111111111,2.0,0.0,1.8
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,100.0759973526,0.0,31.8295,1.0,0.125,1.4991,8.0,5.0,4.0,17.07,8.0,34.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,3.11111111111111,1.0,0.0,1.8
+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%29,1.0,248.014995574951,1.0,57.6008,2.0,0.142857142857143,1.9908,14.0,7.0,6.0,55.12,14.0,68.0,1.0,1.0,0.0,14.0,1.0,0.0,12.0714285714286,3.0,4.68,4.0,1.0,2.34319526627219
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,88.0649976730347,0.0,30.136,2.0,0.333333333333333,1.6215,7.0,4.0,3.0,17.07,6.0,26.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,1.0,3.06122448979592,1.0,3.0,6.0
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0,112.090997695923,1.0,38.564,1.0,0.111111111111111,1.1476,9.0,5.0,4.0,16.13,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,2.0,3.2396694214876,2.0,0.0,2.0
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,1.0,221.601994514465,0.0,65.7389,2.0,0.117647058823529,3.1532,16.0,9.0,8.0,43.09,17.0,80.0,1.0,0.0,0.0,17.0,0.0,0.0,12.4567474048443,2.0,5.55765595463138,2.0,0.0,3.02972651605232
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,112.086997032166,0.0,36.4465,1.0,0.111111111111111,1.8892,9.0,5.0,4.0,17.07,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,2.0
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,128.154998779297,0.0,47.141,6.0,0.75,3.3198,9.0,8.0,7.0,25.3,8.0,30.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,1.0,8.0,1.0,4.0,8.0
+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%2Fs1,0.0,136.108996391296,0.0,45.2358,0.0,0.0,2.1935,11.0,4.0,3.0,20.23,12.0,66.0,1.0,1.0,0.0,12.0,0.0,1.0,7.63888888888889,1.0,1.83673469387755,1.0,7.0,0.665972944849116
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,88.0649976730347,0.0,30.136,3.0,0.5,1.6215,7.0,5.0,4.0,17.07,6.0,24.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,1.0,4.16666666666667,1.0,4.0,3.84
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,112.086997032166,0.0,40.635,6.0,0.75,2.6032,9.0,8.0,7.0,9.23,8.0,30.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,1.0,8.0,1.0,4.0,8.0
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0,142.09299659729,0.0,42.4515,2.0,0.181818181818182,1.5786,11.0,5.0,4.0,53.31,11.0,50.0,2.0,2.0,0.0,11.0,0.0,1.0,9.09090909090909,3.0,4.13265306122449,3.0,0.0,2.21453287197232
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0,162.126996040344,0.0,56.1518,4.0,0.307692307692308,1.8136,13.0,7.0,6.0,23.47,13.0,58.0,1.0,1.0,0.0,13.0,0.0,1.0,11.0769230769231,2.0,5.671875,2.0,0.0,3.32409972299169
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,3.0,130.380996704102,0.0,25.964,0.0,0.0,2.3765,5.0,2.0,1.0,0.0,4.0,20.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,1.0,0.0,0.0,0.0
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0,176.129995346069,0.0,54.6228,2.0,0.133333333333333,3.1845,14.0,9.0,8.0,29.46,15.0,68.0,1.0,1.0,0.0,15.0,1.0,0.0,10.5155555555556,2.0,5.18559556786704,2.0,0.0,3.27272727272727
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,88.0649976730347,0.0,28.092,0.0,0.0,1.5196,7.0,4.0,3.0,17.07,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,5.14285714285714,1.0,2.34375,1.0,3.0,1.5
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,1.0,151.969997406006,0.0,37.936,4.0,0.666666666666667,2.9616,7.0,6.0,5.0,0.0,6.0,22.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,0.0,6.0,0.0,4.0,6.0
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,100.0759973526,0.0,34.753,3.0,0.428571428571429,2.0116,8.0,5.0,4.0,17.07,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,1.0,3.9375,1.0,4.0,7.2
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,138.104996681213,0.0,48.9607,6.0,0.6,0.2803,11.0,7.0,6.0,21.51,10.0,42.0,1.0,1.0,1.0,10.0,0.0,0.0,11.0,1.0,6.69421487603306,1.0,0.0,6.4
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0,182.160995483398,0.0,67.9344,7.0,0.466666666666667,4.1718,15.0,12.0,11.0,26.02,15.0,64.0,1.0,0.0,0.0,15.0,0.0,0.0,13.0666666666667,1.0,8.18685121107266,1.0,6.0,6.22222222222222
+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.%2Fs1,0.0,312.242992401123,5.0,88.9521,0.0,0.0,2.3096,25.0,8.0,7.0,33.98,31.0,164.0,1.0,1.0,1.0,31.0,0.0,0.0,14.9843912591051,3.0,4.88119953863898,3.0,0.0,1.6077508650519
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,184.105995178223,0.0,51.4855,4.0,0.285714285714286,1.5249,14.0,7.0,6.0,44.76,14.0,64.0,0.0,0.0,0.0,14.0,0.0,0.0,12.0714285714286,4.0,5.77777777777778,4.0,0.0,2.75
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0,136.108996391296,0.0,48.2378,5.0,0.5,2.3426,11.0,10.0,9.0,20.23,10.0,38.0,1.0,1.0,0.0,10.0,0.0,1.0,11.0,1.0,10.0,1.0,6.0,10.0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,208.127994537354,0.0,58.355,6.0,0.375,2.04,16.0,9.0,8.0,52.6,16.0,72.0,0.0,0.0,0.0,16.0,0.0,0.0,14.0625,4.0,7.35,4.0,0.0,4.0768
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,1.0,103.074996948242,0.0,31.137,0.0,0.0,2.1341,8.0,4.0,3.0,0.0,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,2.52,0.0,0.0,1.48760330578512
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,2.0,156.978996276855,0.0,40.8744,0.0,0.0,2.5756,9.0,5.0,4.0,26.02,9.0,42.0,1.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,2.72222222222222,1.0,0.0,1.70414201183432
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,1.0,193.544995307922,0.0,50.2785,2.0,0.153846153846154,2.974,13.0,6.0,5.0,62.89,13.0,62.0,0.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,3.0,4.48148148148148,1.0,0.0,2.72108843537415
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0,178.082996368408,0.0,48.4984,2.0,0.153846153846154,2.1316,13.0,6.0,5.0,117.66,13.0,62.0,1.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,5.0,4.48148148148148,1.0,0.0,2.72108843537415
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,3.0,97.0149965286255,0.0,13.1408,1.0,0.2,0.541,6.0,3.0,2.0,20.23,5.0,24.0,1.0,1.0,0.0,5.0,0.0,1.0,6.0,1.0,1.63265306122449,1.0,0.0,5.33333333333333
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,120.062996864319,0.0,32.8368,4.0,0.5,0.0963999999999998,9.0,6.0,5.0,46.53,8.0,34.0,1.0,1.0,0.0,8.0,0.0,1.0,9.0,3.0,4.83950617283951,3.0,0.0,5.87755102040816
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,122.105997085571,0.0,47.8821,7.0,0.777777777777778,1.9789,10.0,9.0,8.0,27.64,9.0,34.0,1.0,0.0,0.0,9.0,0.0,0.0,10.0,0.0,9.0,0.0,7.0,9.14285714285714
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,5.0,195.065993309021,0.0,31.6195,1.0,0.0769230769230769,2.1946,13.0,6.0,5.0,17.07,13.0,64.0,0.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,1.0,4.02216066481994,1.0,0.0,1.77514792899408
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,88.0649976730347,0.0,30.206,4.0,0.666666666666667,1.7656,7.0,6.0,5.0,17.07,6.0,22.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,1.0,6.0,1.0,4.0,6.0
+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%29,0.0,206.135994911194,1.0,61.4688,2.0,0.117647058823529,2.3227,16.0,8.0,7.0,51.05,17.0,84.0,1.0,1.0,0.0,17.0,0.0,1.0,12.4567474048443,4.0,4.704,4.0,0.0,2.83111111111111
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,78.0499982833862,0.0,25.1865,1.0,0.2,1.2465,6.0,4.0,3.0,32.59,5.0,20.0,1.0,1.0,0.0,5.0,0.0,0.0,6.0,2.0,3.2,2.0,1.0,3.0
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,128.085996627808,0.0,39.546,2.0,0.2,1.7038,10.0,7.0,6.0,18.46,10.0,44.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,2.0,4.0,2.0,0.0,2.28571428571429
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,40.0209989547729,0.0,11.738,0.0,0.0,0.2052,3.0,2.0,1.0,17.07,2.0,6.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,1.0,2.0,1.0,0.0,0.0
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.0,122.105997085571,1.0,43.0357,0.0,0.0,2.4763,10.0,5.0,4.0,15.79,11.0,52.0,1.0,1.0,0.0,11.0,0.0,0.0,6.69421487603306,0.0,2.56,0.0,0.0,1.12
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,66.0389986038208,0.0,21.7651,2.0,0.5,-1.1253,5.0,4.0,3.0,36.87,4.0,14.0,1.0,0.0,0.0,4.0,0.0,0.0,5.0,1.0,4.0,1.0,0.0,4.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,110.094997406006,0.0,40.769,1.0,0.111111111111111,1.7526,9.0,5.0,4.0,3.24,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,2.0
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.0,88.0649976730347,1.0,28.182,0.0,0.0,1.8964,7.0,4.0,3.0,13.14,7.0,32.0,0.0,0.0,0.0,7.0,0.0,0.0,5.14285714285714,0.0,1.85185185185185,1.0,0.0,1.18518518518519
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,144.131996154785,0.0,51.356,0.0,0.0,2.9384,12.0,5.0,4.0,0.0,14.0,68.0,0.0,0.0,0.0,14.0,0.0,0.0,7.40816326530612,0.0,2.75,0.0,0.0,1.07015457788347
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,74.0619983673096,0.0,29.3441,1.0,0.2,0.2744,6.0,3.0,2.0,27.64,5.0,24.0,1.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,1.63265306122449,0.0,3.0,5.33333333333333
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.0,112.086997032166,0.0,37.5808,0.0,0.0,2.009,9.0,5.0,4.0,20.23,9.0,42.0,1.0,1.0,0.0,9.0,1.0,0.0,7.11111111111111,1.0,2.72222222222222,1.0,0.0,1.70414201183432
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.0,106.938997268677,0.0,26.035,1.0,0.25,1.8525,5.0,3.0,2.0,0.0,4.0,16.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,2.25,0.0,0.0,4.0
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0,86.072998046875,1.0,28.974,0.0,0.0,1.39,7.0,4.0,3.0,12.89,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,5.14285714285714,1.0,2.34375,1.0,0.0,1.5
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,80.0419979095459,0.0,21.9476,0.0,0.0,-1.0256,6.0,5.0,4.0,40.46,5.0,18.0,2.0,2.0,0.0,5.0,0.0,2.0,6.0,2.0,5.0,2.0,0.0,5.33333333333333
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,76.0539979934692,0.0,25.589,2.0,0.4,1.3755,6.0,4.0,3.0,17.07,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,1.0,3.2,1.0,2.0,5.33333333333333
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,138.104996681213,0.0,46.1565,2.0,0.181818181818182,1.5651,11.0,7.0,6.0,20.31,11.0,50.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,2.0,4.13265306122449,2.0,0.0,2.5
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,6.0,166.019993782043,0.0,18.1168,2.0,0.222222222222222,1.4719,10.0,4.0,3.0,20.23,9.0,48.0,1.0,1.0,0.0,9.0,0.0,1.0,10.0,1.0,2.56,1.0,0.0,3.11111111111111
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,4.0,415.703994750977,0.0,67.632,2.0,0.166666666666667,5.2634,12.0,5.0,4.0,0.0,12.0,56.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,0.0,4.296875,0.0,0.0,2.49307479224377
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,152.107995986938,0.0,46.0705,3.0,0.25,1.8484,12.0,7.0,6.0,34.14,12.0,54.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,2.0,4.88888888888889,2.0,0.0,3.515625
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,1.0,121.525997161865,0.0,35.8644,0.0,0.0,1.9222,8.0,4.0,3.0,26.02,8.0,36.0,1.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,2.52,1.0,0.0,1.48760330578512
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,4.0,229.876994132996,0.0,48.1468,0.0,0.0,4.0058,11.0,5.0,4.0,20.23,11.0,54.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,1.0,3.1640625,1.0,0.0,1.6
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,100.079998016357,2.0,30.3658,0.0,0.0,-0.0782,8.0,3.0,2.0,8.88,9.0,42.0,2.0,2.0,2.0,9.0,0.0,0.0,4.83950617283951,0.0,1.75,0.0,0.0,0.8
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,3.0,270.434993743896,0.0,59.116,2.0,0.133333333333333,4.5096,15.0,6.0,5.0,91.64,15.0,74.0,0.0,0.0,0.0,15.0,0.0,0.0,13.0666666666667,4.0,4.88842975206612,0.0,0.0,2.57142857142857
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,216.219996452332,0.0,68.5695,4.0,0.235294117647059,4.0012,16.0,10.0,9.0,36.28,17.0,76.0,0.0,0.0,0.0,17.0,0.0,0.0,12.4567474048443,1.0,6.66666666666667,1.0,0.0,4.42361111111111
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,2.0,198.991994857788,0.0,47.8015,2.0,0.166666666666667,2.78,12.0,6.0,5.0,26.3,12.0,56.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,2.0,4.296875,2.0,0.0,2.49307479224377
+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%2C1-3H3,1.0,249.611993789673,0.0,75.28,7.0,0.388888888888889,2.9871,18.0,7.0,6.0,29.54,18.0,82.0,0.0,0.0,0.0,18.0,0.0,0.0,16.0555555555556,3.0,8.22684310018904,3.0,0.0,3.99583766909469
+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-1,0.0,122.105997085571,0.0,46.008,1.0,0.1,1.8833,10.0,5.0,4.0,0.0,10.0,48.0,0.0,0.0,1.0,10.0,0.0,0.0,8.1,0.0,2.93877551020408,0.0,0.0,2.28571428571429
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.0,468.776995658875,0.0,66.2578,0.0,0.0,3.206,10.0,5.0,4.0,20.23,10.0,48.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,1.0,2.93877551020408,1.0,0.0,1.75
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,2.0,94.9279975891113,0.0,21.44,1.0,0.333333333333333,1.464,4.0,3.0,2.0,0.0,3.0,10.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,4.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,140.096996307373,0.0,42.9985,3.0,0.272727272727273,1.8978,11.0,8.0,7.0,26.3,11.0,48.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,2.0,4.79289940828402,2.0,0.0,2.84444444444444
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,192.197997093201,0.0,57.6935,2.0,0.133333333333333,3.719,14.0,8.0,7.0,36.28,15.0,68.0,0.0,0.0,0.0,15.0,0.0,0.0,10.5155555555556,1.0,5.18559556786704,1.0,0.0,2.75
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,76.0539979934692,0.0,26.6108,3.0,0.6,1.1689,6.0,5.0,4.0,20.23,5.0,18.0,1.0,1.0,0.0,5.0,0.0,1.0,6.0,1.0,5.0,1.0,3.0,5.33333333333333
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,105.070997238159,0.0,30.8124,0.0,0.0,1.4079,8.0,5.0,4.0,26.02,8.0,36.0,1.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,2.52,1.0,0.0,1.8
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,108.051997184753,0.0,28.2418,4.0,0.571428571428571,-0.2921,8.0,6.0,5.0,46.53,7.0,28.0,1.0,1.0,0.0,7.0,0.0,1.0,8.0,3.0,5.14285714285714,3.0,0.0,5.0
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,5.0,181.062994003296,0.0,30.6444,0.0,0.0,1.9643,12.0,5.0,4.0,26.02,12.0,60.0,1.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,1.0,3.39506172839506,1.0,0.0,1.5625
+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-1,0.0,220.142994880676,1.0,59.2827,5.0,0.294117647058824,1.7754,17.0,8.0,7.0,85.08,17.0,82.0,1.0,2.0,0.0,17.0,0.0,1.0,15.0588235294118,4.0,6.25,5.0,5.0,2.87970615243343
+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%2C5H2,2.0,259.046993255615,0.0,69.0396,2.0,0.111111111111111,3.9954,17.0,8.0,7.0,40.46,18.0,86.0,2.0,2.0,0.0,18.0,2.0,0.0,13.4320987654321,2.0,5.76,2.0,0.0,3.48444444444444
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,124.097996711731,0.0,44.057,6.0,0.666666666666667,2.9359,10.0,8.0,7.0,17.07,9.0,36.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,1.0,7.11111111111111,1.0,6.0,7.0
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,1.0,183.525995254517,0.0,42.907,6.0,0.545454545454545,0.72,12.0,8.0,7.0,52.6,11.0,48.0,0.0,0.0,0.0,11.0,0.0,0.0,12.0,4.0,6.50887573964497,4.0,0.0,4.59183673469388
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,3.0,170.401995658875,0.0,36.5878,1.0,0.142857142857143,2.1275,8.0,3.0,2.0,20.23,7.0,38.0,1.0,1.0,0.0,7.0,0.0,1.0,8.0,1.0,1.75,1.0,0.0,2.22222222222222
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,1.0,241.588994026184,0.0,66.79,3.0,0.166666666666667,4.5637,17.0,9.0,8.0,55.05,18.0,84.0,0.0,0.0,0.0,18.0,0.0,0.0,13.4320987654321,3.0,6.25,1.0,0.0,3.72889417360285
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,88.0649976730347,0.0,31.1118,3.0,0.5,1.3334,7.0,5.0,4.0,20.23,6.0,24.0,1.0,1.0,0.0,6.0,0.0,1.0,7.0,1.0,4.16666666666667,1.0,2.0,3.84
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,5.0,251.326993942261,1.0,49.287,0.0,0.0,4.3486,11.0,5.0,4.0,12.89,11.0,54.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,1.0,3.1640625,1.0,0.0,1.6
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,158.138996124268,0.0,61.7331,10.0,0.833333333333333,3.1492,13.0,12.0,11.0,27.64,12.0,46.0,1.0,0.0,0.0,12.0,0.0,0.0,13.0,0.0,12.0,0.0,10.0,12.0
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,2.0,186.980995178223,0.0,44.6788,1.0,0.0909090909090909,2.7076,11.0,6.0,5.0,29.46,11.0,52.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,2.0,3.6,2.0,0.0,1.97530864197531
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,144.08499622345,0.0,42.266,6.0,0.6,1.1422,11.0,8.0,7.0,35.53,10.0,42.0,0.0,0.0,0.0,10.0,0.0,0.0,11.0,3.0,6.69421487603306,3.0,0.0,6.4
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,1.0,216.01299571991,0.0,52.334,0.0,0.0,2.7751,12.0,4.0,3.0,17.07,13.0,72.0,0.0,0.0,0.0,13.0,0.0,0.0,8.59171597633136,1.0,2.07939508506616,1.0,6.0,0.73469387755102
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,1.0,167.968997001648,1.0,37.385,1.0,0.125,1.9504,8.0,5.0,4.0,9.23,8.0,34.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,3.11111111111111,1.0,1.0,1.8
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,52.0359992980957,0.0,17.8744,0.0,0.0,-0.5783,4.0,2.0,1.0,29.26,3.0,12.0,1.0,0.0,0.0,3.0,0.0,0.0,4.0,2.0,1.33333333333333,2.0,0.0,0.0
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.0,136.108996391296,0.0,44.8458,1.0,0.0909090909090909,1.5273,11.0,6.0,5.0,20.23,11.0,52.0,1.0,1.0,0.0,11.0,0.0,1.0,9.09090909090909,1.0,3.6,1.0,0.0,2.21453287197232
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,208.127994537354,0.0,60.968,11.0,0.733333333333333,2.4532,16.0,13.0,12.0,52.6,15.0,62.0,0.0,0.0,0.0,15.0,0.0,0.0,16.0,4.0,11.484375,4.0,4.0,11.3244444444444
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,188.140995025635,0.0,58.3455,3.0,0.1875,3.2914,15.0,10.0,9.0,26.3,16.0,72.0,0.0,0.0,0.0,16.0,0.0,0.0,11.484375,2.0,5.915,2.0,0.0,3.5
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,140.096996307373,0.0,43.6865,7.0,0.7,1.4869,11.0,9.0,8.0,40.13,10.0,40.0,0.0,1.0,0.0,10.0,0.0,0.0,11.0,1.0,8.1,2.0,7.0,10.0
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,88.068998336792,1.0,27.1522,0.0,0.0,0.6537,7.0,4.0,3.0,33.22,7.0,30.0,2.0,0.0,2.0,7.0,0.0,0.0,5.14285714285714,0.0,2.34375,0.0,0.0,1.5
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,116.074996948242,0.0,34.6588,1.0,0.111111111111111,1.4008,9.0,6.0,5.0,29.46,9.0,40.0,1.0,1.0,0.0,9.0,1.0,0.0,7.11111111111111,2.0,3.2396694214876,2.0,0.0,2.0
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,186.148995399475,0.0,61.087,3.0,0.1875,2.9811,15.0,8.0,7.0,20.31,16.0,72.0,0.0,0.0,0.0,16.0,0.0,0.0,11.484375,2.0,5.915,1.0,0.0,2.98224852071006
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,118.070997238159,1.0,33.0877,2.0,0.222222222222222,-0.537,9.0,6.0,5.0,33.9,9.0,38.0,2.0,2.0,1.0,9.0,0.0,1.0,7.11111111111111,2.0,3.92,2.0,0.0,2.3801652892562
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,62.0509986877441,0.0,25.1414,2.0,0.5,-0.4104,5.0,4.0,3.0,16.61,4.0,14.0,1.0,0.0,1.0,4.0,0.0,0.0,5.0,0.0,4.0,0.0,0.0,4.0
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,1.0,87.4849977493286,0.0,22.4008,1.0,0.25,0.606,5.0,3.0,2.0,20.23,4.0,16.0,1.0,1.0,0.0,4.0,0.0,1.0,5.0,1.0,2.25,1.0,0.0,4.0
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,162.126996040344,0.0,55.867,3.0,0.230769230769231,1.9647,13.0,9.0,8.0,20.31,13.0,58.0,0.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,2.0,5.671875,2.0,0.0,3.7037037037037
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,122.105997085571,0.0,43.606,6.0,0.666666666666667,3.26058,10.0,9.0,8.0,23.79,9.0,34.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,1.0,9.0,1.0,7.0,9.14285714285714
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,2.0,142.971996307373,0.0,37.75,0.0,0.0,2.7752,8.0,4.0,3.0,0.0,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,2.52,0.0,2.0,1.48760330578512
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,142.09299659729,0.0,43.5046,1.0,0.0909090909090909,2.0001,11.0,7.0,6.0,52.82,11.0,50.0,2.0,2.0,0.0,11.0,1.0,1.0,9.09090909090909,3.0,4.13265306122449,3.0,0.0,3.26530612244898
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,2.0,130.960996627808,0.0,35.291,4.0,0.666666666666667,2.6343,7.0,6.0,5.0,0.0,6.0,22.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,0.0,6.0,0.0,1.0,6.0
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,2.0,118.949996948242,0.0,30.558,2.0,0.4,2.0186,6.0,4.0,3.0,0.0,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,3.2,0.0,0.0,3.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,125.513997077942,1.0,30.9118,0.0,0.0,1.4406,8.0,5.0,4.0,33.12,8.0,36.0,1.0,1.0,0.0,8.0,1.0,0.0,6.125,2.0,2.52,2.0,0.0,1.8
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,64.0429983139038,0.0,20.5358,1.0,0.25,0.00199999999999995,5.0,4.0,3.0,20.23,4.0,14.0,1.0,1.0,0.0,4.0,0.0,1.0,5.0,1.0,4.0,1.0,0.0,4.0
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,1.0,121.525997161865,1.0,33.984,0.0,0.0,2.0434,8.0,4.0,3.0,12.89,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,2.52,1.0,0.0,1.8
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,122.105997085571,1.0,41.743,0.0,0.0,2.2348,10.0,5.0,4.0,12.89,11.0,50.0,0.0,0.0,0.0,11.0,0.0,0.0,6.69421487603306,1.0,2.93877551020408,1.0,0.0,1.38271604938272
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,136.108996391296,0.0,46.8068,1.0,0.0909090909090909,2.6897,11.0,6.0,5.0,20.23,11.0,54.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,1.0,3.1640625,1.0,0.0,2.5
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,120.062996864319,0.0,33.126,5.0,0.625,0.586,9.0,7.0,6.0,35.53,8.0,32.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,3.0,6.125,3.0,0.0,8.0
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0,128.089997291565,0.0,40.3119,1.0,0.1,1.1522,10.0,5.0,4.0,70.1,10.0,46.0,3.0,2.0,0.0,10.0,0.0,1.0,8.1,3.0,3.40828402366864,3.0,0.0,1.99111111111111
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,211.091996192932,0.0,61.0045,6.0,0.4,3.4527,15.0,8.0,7.0,45.34,15.0,68.0,0.0,0.0,0.0,15.0,0.0,0.0,13.0666666666667,3.0,6.55401662049861,3.0,0.0,4.57142857142857
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,88.0649976730347,0.0,31.357,2.0,0.333333333333333,1.8198,7.0,4.0,3.0,9.23,6.0,26.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,1.0,3.06122448979592,1.0,0.0,6.0
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,130.081996917725,1.0,34.4645,2.0,0.2,-1.276,10.0,6.0,5.0,44.01,10.0,44.0,0.0,1.0,0.0,10.0,0.0,0.0,8.1,1.0,4.0,2.0,0.0,3.11111111111111
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,2.0,106.938997268677,0.0,26.057,2.0,0.5,1.8541,5.0,4.0,3.0,0.0,4.0,14.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,4.0,0.0,0.0,4.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,134.069996833801,0.0,36.9288,1.0,0.1,1.8236,10.0,5.0,4.0,66.05,10.0,46.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,3.0,3.40828402366864,1.0,0.0,1.99111111111111
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,100.0759973526,0.0,34.823,4.0,0.571428571428571,2.1557,8.0,6.0,5.0,17.07,7.0,28.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,1.0,5.14285714285714,1.0,4.0,7.2
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.0,142.971996307373,0.0,36.462,0.0,0.0,2.9934,8.0,4.0,3.0,0.0,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,2.52,0.0,0.0,1.48760330578512
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,64.0429983139038,0.0,21.9938,2.0,0.5,0.7788,5.0,4.0,3.0,20.23,4.0,14.0,1.0,1.0,0.0,4.0,0.0,1.0,5.0,1.0,4.0,1.0,2.0,4.0
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0,132.073996543884,0.0,35.1591,1.0,0.1,0.9103,10.0,6.0,5.0,57.53,10.0,46.0,2.0,2.0,0.0,10.0,2.0,0.0,8.1,3.0,3.40828402366864,3.0,0.0,1.99111111111111
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,76.0539979934692,0.0,25.589,2.0,0.4,1.3755,6.0,4.0,3.0,17.07,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,1.0,3.2,1.0,2.0,3.0
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,1.0,189.556995391846,0.0,53.6088,4.0,0.307692307692308,2.4885,13.0,9.0,8.0,41.82,13.0,56.0,1.0,1.0,0.0,13.0,0.0,1.0,11.0769230769231,3.0,6.45333333333333,3.0,3.0,4.6875
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,1.0,119.073996543884,0.0,31.7875,1.0,0.111111111111111,1.6382,9.0,5.0,4.0,17.07,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,1.70414201183432
+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%2C1H3,0.0,206.182994842529,0.0,77.1684,9.0,0.529411764705882,4.952,17.0,14.0,13.0,26.02,17.0,72.0,1.0,0.0,0.0,17.0,0.0,0.0,15.0588235294118,1.0,9.97229916897507,1.0,8.0,7.84
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,116.074996948242,0.0,36.042,3.0,0.375,1.5141,9.0,5.0,4.0,26.3,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,2.0,3.92,2.0,0.0,4.5
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,96.0879974365234,0.0,35.916,0.0,0.0,2.3034,8.0,4.0,3.0,0.0,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,2.52,0.0,0.0,1.48760330578512
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0,122.105997085571,0.0,45.1287,3.0,0.3,2.2845,10.0,7.0,6.0,12.03,10.0,42.0,1.0,1.0,0.0,10.0,0.0,0.0,8.1,1.0,4.7603305785124,1.0,0.0,3.11111111111111
+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%29,0.0,194.124995231628,0.0,58.8218,4.0,0.266666666666667,2.3964,15.0,8.0,7.0,51.05,15.0,68.0,1.0,1.0,0.0,15.0,0.0,1.0,13.0666666666667,4.0,6.55401662049861,4.0,0.0,4.57142857142857
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,124.097996711731,0.0,44.057,6.0,0.666666666666667,2.9359,10.0,8.0,7.0,17.07,9.0,36.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,1.0,7.11111111111111,1.0,6.0,9.14285714285714
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,1.0,117.081996917725,0.0,35.9467,1.0,0.111111111111111,1.8674,9.0,6.0,5.0,12.03,9.0,40.0,1.0,1.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,2.0
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,112.086997032166,0.0,40.4618,6.0,0.75,2.3392,9.0,8.0,7.0,20.23,8.0,30.0,1.0,1.0,0.0,8.0,0.0,1.0,9.0,1.0,8.0,1.0,6.0,8.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,3.0,167.088994979858,0.0,36.159,1.0,0.0833333333333333,2.57708,12.0,5.0,4.0,23.79,12.0,58.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,1.0,3.80622837370242,1.0,0.0,2.49307479224377
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,120.109996795654,0.0,45.198,2.0,0.2,2.8114,10.0,6.0,5.0,0.0,10.0,44.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,0.0,4.0,0.0,0.0,2.28571428571429
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,3.0,178.424995422363,0.0,41.472,0.0,0.0,3.6468,9.0,5.0,4.0,0.0,9.0,42.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,0.0,2.72222222222222,0.0,0.0,1.70414201183432
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,134.116996765137,0.0,50.003,3.0,0.272727272727273,2.5328,11.0,6.0,5.0,3.24,11.0,48.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,1.0,4.79289940828402,1.0,0.0,2.5
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,98.0839977264404,0.0,35.9887,1.0,0.125,1.7283,8.0,5.0,4.0,12.03,8.0,34.0,1.0,1.0,0.0,8.0,0.0,0.0,6.125,1.0,3.11111111111111,1.0,0.0,1.8
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,92.0529975891113,0.0,25.979,2.0,0.333333333333333,0.5545,7.0,4.0,3.0,34.14,6.0,26.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,2.0,3.06122448979592,2.0,0.0,6.0
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,132.077997207642,0.0,39.6764,1.0,0.1,1.7002,10.0,6.0,5.0,71.84,10.0,46.0,1.0,0.0,0.0,10.0,0.0,0.0,8.1,3.0,3.40828402366864,1.0,0.0,2.28571428571429
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,86.072998046875,0.0,34.0311,4.0,0.666666666666667,0.8086,7.0,6.0,5.0,27.64,6.0,22.0,1.0,0.0,0.0,6.0,0.0,0.0,7.0,0.0,6.0,0.0,4.0,6.0
+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%2Fs1,0.0,272.217992782593,0.0,87.5935,2.0,0.0833333333333333,3.8715,22.0,10.0,9.0,40.13,24.0,126.0,0.0,1.0,0.0,24.0,0.0,0.0,16.84375,1.0,5.52268244575937,2.0,10.0,2.51239669421488
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,4.0,245.875993728638,0.0,49.8116,0.0,0.0,3.7114,12.0,5.0,4.0,40.46,12.0,60.0,2.0,2.0,0.0,12.0,2.0,0.0,10.0833333333333,2.0,3.39506172839506,2.0,0.0,1.5625
+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-1,0.0,170.149995803833,0.0,62.0294,5.0,0.357142857142857,3.0631,14.0,7.0,6.0,0.0,14.0,64.0,0.0,0.0,1.0,14.0,0.0,0.0,12.0714285714286,0.0,5.77777777777778,0.0,0.0,3.27272727272727
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,84.076997756958,0.0,29.971,0.0,0.0,1.9725,7.0,3.0,2.0,0.0,8.0,38.0,0.0,0.0,0.0,8.0,0.0,0.0,3.9375,0.0,1.2396694214876,0.0,3.0,0.489795918367347
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,104.132999420166,0.0,37.907,4.0,0.666666666666667,2.5396,7.0,6.0,5.0,25.3,6.0,22.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,1.0,6.0,1.0,2.0,6.0
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,68.0309982299805,0.0,17.69,1.0,0.25,0.1793,5.0,3.0,2.0,26.3,4.0,16.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,2.0,2.25,2.0,0.0,4.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,124.097996711731,0.0,42.3178,0.0,0.0,2.3174,10.0,5.0,4.0,20.23,10.0,48.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,1.0,2.93877551020408,1.0,0.0,1.55017301038062
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,76.0539979934692,0.0,25.1308,1.0,0.2,0.3905,6.0,4.0,3.0,20.23,5.0,20.0,1.0,1.0,0.0,5.0,0.0,1.0,6.0,1.0,3.2,1.0,0.0,5.33333333333333
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,76.0539979934692,0.0,25.519,2.0,0.4,1.2314,6.0,4.0,3.0,17.07,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,1.0,3.2,1.0,3.0,3.0
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,160.087996482849,0.0,43.7819,2.0,0.166666666666667,1.2169,12.0,7.0,6.0,88.91,12.0,56.0,1.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,4.0,4.296875,2.0,0.0,2.77777777777778
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,110.094997406006,0.0,40.2324,1.0,0.111111111111111,1.8312,9.0,6.0,5.0,26.02,9.0,40.0,1.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,2.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,88.0649976730347,0.0,31.1338,3.0,0.5,1.335,7.0,6.0,5.0,20.23,6.0,22.0,1.0,1.0,0.0,6.0,0.0,1.0,7.0,1.0,6.0,1.0,1.0,6.0
+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%2C1-2H3,1.0,326.746999740601,0.0,87.53,8.0,0.444444444444444,6.0709,18.0,11.0,10.0,110.96,18.0,82.0,0.0,0.0,0.0,18.0,0.0,0.0,16.0555555555556,5.0,8.22684310018904,5.0,0.0,6.144
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,88.0649976730347,0.0,28.1068,0.0,0.0,1.3922,7.0,4.0,3.0,20.23,7.0,30.0,1.0,1.0,0.0,7.0,1.0,0.0,5.14285714285714,1.0,2.34375,1.0,0.0,1.5
+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,0.0,196.163994789124,0.0,72.4768,7.0,0.466666666666667,4.3963,16.0,11.0,10.0,20.23,15.0,68.0,1.0,1.0,0.0,15.0,0.0,1.0,16.0,1.0,8.14404432132964,1.0,0.0,9.953125
+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%2C9H2,0.0,238.202996253967,1.0,62.0055,3.0,0.166666666666667,1.5718,17.0,9.0,8.0,87.18,18.0,86.0,0.0,0.0,0.0,18.0,0.0,0.0,13.4320987654321,3.0,5.76,3.0,0.0,4.0
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,72.0659980773926,0.0,29.628,1.0,0.2,2.1386,6.0,3.0,2.0,0.0,5.0,22.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,2.22222222222222,0.0,0.0,3.0
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,78.0499982833862,1.0,21.24,0.0,0.0,0.983,6.0,3.0,2.0,26.03,6.0,26.0,0.0,0.0,0.0,6.0,0.0,0.0,4.16666666666667,1.0,1.63265306122449,2.0,0.0,0.979591836734694
+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%2C1-4H3,0.0,246.156993865967,0.0,75.2214,9.0,0.473684210526316,0.812299999999999,19.0,12.0,11.0,53.53,19.0,84.0,1.0,0.0,1.0,19.0,0.0,0.0,17.0526315789474,4.0,9.8336483931947,4.0,0.0,5.47919143876338
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,146.080996513367,0.0,40.6515,2.0,0.181818181818182,1.9305,11.0,7.0,6.0,62.89,11.0,50.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,3.0,4.13265306122449,1.0,0.0,2.5
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,96.0879974365234,0.0,35.82,1.0,0.125,2.249,8.0,5.0,4.0,0.0,8.0,34.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,3.11111111111111,0.0,0.0,1.8
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,88.0649976730347,0.0,31.1338,3.0,0.5,1.335,7.0,6.0,5.0,20.23,6.0,22.0,1.0,1.0,0.0,6.0,0.0,1.0,7.0,1.0,6.0,1.0,1.0,6.0
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,1.0,121.525997161865,1.0,35.1369,2.0,0.25,1.4731,8.0,5.0,4.0,4.44,8.0,34.0,1.0,1.0,1.0,8.0,0.0,0.0,6.125,0.0,3.11111111111111,0.0,0.0,1.8
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,66.0389986038208,0.0,21.5699,1.0,0.25,-1.3909,5.0,3.0,2.0,47.87,4.0,16.0,2.0,1.0,0.0,4.0,0.0,1.0,5.0,1.0,2.25,1.0,0.0,4.0
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,96.0879974365234,0.0,38.862,1.0,0.142857142857143,2.9188,8.0,5.0,4.0,0.0,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,0.0,3.9375,0.0,0.0,7.2
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,2.0,174.969995498657,0.0,39.7916,0.0,0.0,2.4046,10.0,5.0,4.0,40.46,10.0,48.0,2.0,2.0,0.0,10.0,2.0,0.0,8.1,2.0,2.93877551020408,2.0,0.0,1.75
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,122.105997085571,0.0,45.3427,2.0,0.2,2.4268,10.0,6.0,5.0,12.03,10.0,44.0,1.0,1.0,0.0,10.0,0.0,0.0,8.1,1.0,4.0,1.0,0.0,2.6508875739645
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,232.149993896484,0.0,70.202,13.0,0.764705882352941,3.2334,18.0,15.0,14.0,52.6,17.0,70.0,0.0,0.0,0.0,17.0,0.0,0.0,18.0,4.0,13.4320987654321,4.0,6.0,13.2871972318339
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,64.0469989776611,0.0,15.843,0.0,0.0,0.42366,5.0,4.0,3.0,47.58,4.0,14.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,2.0,4.0,2.0,0.0,4.0
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,136.108996391296,0.0,42.052,0.0,0.0,2.0116,11.0,5.0,4.0,17.07,13.0,66.0,0.0,0.0,0.0,13.0,0.0,0.0,6.50887573964497,1.0,2.025,1.0,7.0,0.816326530612245
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,1.0,153.523996353149,0.0,40.274,1.0,0.1,2.7714,10.0,5.0,4.0,45.82,10.0,46.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,2.0,3.40828402366864,0.0,0.0,2.28571428571429
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,1.0,167.530996322632,0.0,44.6864,1.0,0.0909090909090909,2.3536,11.0,6.0,5.0,71.84,11.0,52.0,1.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,3.0,3.6,1.0,0.0,2.21453287197232
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,54.0279989242554,0.0,15.9525,0.0,0.0,0.4663,4.0,3.0,2.0,32.59,3.0,10.0,1.0,1.0,0.0,3.0,0.0,0.0,4.0,2.0,3.0,2.0,0.0,4.0
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,1.0,151.527996063232,0.0,38.5043,1.0,0.1,1.8581,10.0,5.0,4.0,37.3,10.0,46.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,2.0,3.40828402366864,2.0,0.0,1.99111111111111
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,134.116996765137,0.0,52.4991,8.0,0.8,2.369,11.0,10.0,9.0,27.64,10.0,38.0,1.0,0.0,0.0,10.0,0.0,0.0,11.0,0.0,10.0,0.0,8.0,10.0
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,112.086997032166,0.0,38.9818,4.0,0.5,1.5608,9.0,7.0,6.0,20.23,8.0,32.0,1.0,1.0,0.0,8.0,0.0,1.0,9.0,1.0,6.125,1.0,4.0,5.87755102040816
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,170.149995803833,0.0,66.3501,11.0,0.846153846153846,3.5393,14.0,13.0,12.0,27.64,13.0,50.0,1.0,0.0,0.0,13.0,0.0,0.0,14.0,0.0,13.0,0.0,11.0,13.0909090909091
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,206.135994911194,0.0,61.78,3.0,0.176470588235294,3.9103,16.0,10.0,9.0,55.05,17.0,78.0,0.0,0.0,0.0,17.0,0.0,0.0,12.4567474048443,3.0,6.07438016528926,1.0,0.0,3.76923076923077
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,88.0649976730347,0.0,29.7478,1.0,0.166666666666667,0.7806,7.0,4.0,3.0,20.23,6.0,28.0,1.0,1.0,0.0,6.0,0.0,1.0,7.0,1.0,2.34375,1.0,1.0,2.66666666666667
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,62.0509986877441,0.0,24.7971,2.0,0.5,0.0284,5.0,4.0,3.0,27.64,4.0,14.0,1.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,4.0,0.0,2.0,4.0
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.0,231.873996734619,0.0,41.842,0.0,0.0,3.2116,8.0,4.0,3.0,0.0,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,2.52,0.0,0.0,1.48760330578512
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,3.0,392.722997665405,0.0,45.848,0.0,0.0,2.575,4.0,2.0,1.0,0.0,3.0,12.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,2.0,124.933997154236,0.0,25.8495,1.0,0.2,1.3254,6.0,3.0,2.0,44.08,5.0,22.0,2.0,2.0,0.0,5.0,0.0,1.0,6.0,2.0,2.22222222222222,2.0,0.0,3.0
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,102.071997642517,1.0,31.2876,0.0,0.0,0.9262,8.0,4.0,3.0,25.84,8.0,36.0,1.0,0.0,1.0,8.0,0.0,0.0,6.125,1.0,2.52,1.0,0.0,1.8
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,110.094997406006,0.0,43.1731,2.0,0.25,1.4431,9.0,4.0,3.0,27.64,8.0,42.0,1.0,0.0,0.0,8.0,0.0,0.0,9.0,0.0,2.31952662721893,0.0,4.0,8.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,144.08499622345,0.0,40.0463,2.0,0.181818181818182,1.2133,11.0,6.0,5.0,46.53,11.0,50.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,3.0,4.13265306122449,3.0,0.0,2.21453287197232
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,1.0,161.546996116638,0.0,46.9698,1.0,0.0909090909090909,2.8662,11.0,6.0,5.0,32.59,11.0,50.0,1.0,1.0,0.0,11.0,0.0,1.0,9.09090909090909,2.0,4.13265306122449,2.0,0.0,2.21453287197232
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,108.098997116089,0.0,40.653,0.0,0.0,2.6118,9.0,5.0,4.0,0.0,9.0,42.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,0.0,2.72222222222222,0.0,0.0,1.70414201183432
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,116.074996948242,0.0,35.994,4.0,0.5,1.3716,9.0,6.0,5.0,26.3,8.0,34.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,2.0,4.83950617283951,2.0,2.0,5.87755102040816
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,128.085996627808,0.0,40.775,6.0,0.666666666666667,2.1298,10.0,8.0,7.0,26.3,9.0,36.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,2.0,7.11111111111111,2.0,4.0,9.14285714285714
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,164.075996398926,0.0,44.086,2.0,0.166666666666667,2.5494,12.0,7.0,6.0,91.64,12.0,56.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,4.0,4.296875,0.0,0.0,2.77777777777778
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,2.0,195.840997695923,0.0,32.205,2.0,0.5,2.1663,5.0,4.0,3.0,0.0,4.0,14.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,4.0,0.0,0.0,4.0
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,114.082997322083,1.0,34.2415,1.0,0.111111111111111,1.2842,9.0,5.0,4.0,29.96,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,2.0,3.2396694214876,2.0,0.0,2.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,64.0429983139038,1.0,18.708,0.0,0.0,1.2796,5.0,2.0,1.0,13.14,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,3.2,0.0,1.44,1.0,0.0,0.64
+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%2C1-2H3,0.0,256.171993255615,0.0,76.823,10.0,0.5,3.6004,20.0,15.0,14.0,52.6,20.0,88.0,0.0,0.0,0.0,20.0,0.0,0.0,18.05,4.0,10.6875,4.0,4.0,7.02551020408163
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,154.103996276855,0.0,42.4965,2.0,0.166666666666667,1.34488,12.0,8.0,7.0,50.09,12.0,54.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,3.0,4.88888888888889,3.0,0.0,2.77777777777778
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,218.099994659424,0.0,52.905,9.0,0.6,1.7579,16.0,8.0,7.0,82.14,15.0,66.0,0.0,0.0,0.0,15.0,0.0,0.0,16.0,7.0,9.07407407407407,7.0,0.0,5.77777777777778
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,4.0,174.075994491577,0.0,35.8144,1.0,0.0833333333333333,2.4267,12.0,5.0,4.0,26.02,12.0,60.0,1.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,1.0,3.39506172839506,1.0,0.0,2.49307479224377
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,2.0,184.988995552063,0.0,45.9195,1.0,0.0909090909090909,2.8768,11.0,6.0,5.0,44.08,11.0,52.0,2.0,2.0,0.0,11.0,0.0,1.0,9.09090909090909,2.0,3.6,2.0,0.0,2.21453287197232
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,50.0399990081787,0.0,20.1801,1.0,0.333333333333333,-0.3617,4.0,3.0,2.0,27.64,3.0,10.0,1.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,3.0,0.0,1.0,4.0
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,1.0,135.52899646759,0.0,37.8538,0.0,0.0,2.354,9.0,5.0,4.0,20.23,9.0,42.0,1.0,1.0,0.0,9.0,1.0,0.0,7.11111111111111,1.0,2.72222222222222,1.0,0.0,1.70414201183432
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,148.076996803284,0.0,41.3412,1.0,0.0909090909090909,1.4058,11.0,5.0,4.0,92.07,11.0,52.0,2.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,4.0,3.6,2.0,0.0,2.21453287197232
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,54.0279989242554,0.0,16.9749,1.0,0.333333333333333,-1.7794,4.0,3.0,2.0,47.87,3.0,10.0,2.0,1.0,0.0,3.0,0.0,1.0,4.0,1.0,3.0,1.0,0.0,4.0
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,148.119996070862,0.0,51.0608,3.0,0.25,2.3901,12.0,7.0,6.0,20.23,12.0,56.0,1.0,1.0,0.0,12.0,0.0,1.0,10.0833333333333,1.0,4.296875,1.0,0.0,4.59183673469388
+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%2C1-2H3,0.0,208.127994537354,0.0,60.874,10.0,0.666666666666667,2.2292,16.0,13.0,12.0,52.6,15.0,62.0,0.0,0.0,0.0,15.0,0.0,0.0,16.0,4.0,11.484375,4.0,4.0,11.3244444444444
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,239.10199546814,0.0,70.1865,12.0,0.75,4.5446,17.0,10.0,9.0,54.57,16.0,68.0,0.0,0.0,0.0,16.0,0.0,0.0,17.0,4.0,11.1111111111111,4.0,6.0,9.679012345679
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,136.108996391296,0.0,46.845,4.0,0.363636363636364,2.8655,11.0,8.0,7.0,9.23,11.0,46.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,1.0,5.625,1.0,2.0,3.78698224852071
+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%29,2.0,223.017994880676,0.0,59.8728,2.0,0.142857142857143,3.1005,14.0,8.0,7.0,35.83,14.0,66.0,1.0,1.0,1.0,14.0,0.0,1.0,12.0714285714286,3.0,5.18559556786704,3.0,0.0,3.59183673469388
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0,110.094997406006,1.0,38.352,1.0,0.111111111111111,1.9524,9.0,6.0,5.0,12.89,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,2.0
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,2.0,118.949996948242,0.0,30.674,3.0,0.6,2.2442,6.0,5.0,4.0,0.0,5.0,18.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,5.0,0.0,0.0,5.33333333333333
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,112.086997032166,1.0,38.477,0.0,0.0,2.354,9.0,4.0,3.0,9.23,9.0,48.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,1.74222222222222,1.0,0.0,1.70414201183432
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,64.0469989776611,0.0,24.3952,2.0,0.5,-2.1397,5.0,4.0,3.0,55.28,4.0,14.0,2.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,4.0,0.0,0.0,4.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,180.074995994568,0.0,45.7508,2.0,0.153846153846154,2.255,13.0,7.0,6.0,111.87,13.0,62.0,1.0,1.0,0.0,13.0,1.0,0.0,11.0769230769231,5.0,4.48148148148148,1.0,0.0,2.72108843537415
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.0,144.08499622345,0.0,40.0463,2.0,0.181818181818182,1.2133,11.0,6.0,5.0,46.53,11.0,50.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,3.0,4.13265306122449,3.0,0.0,1.97530864197531
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,158.138996124268,0.0,57.457,9.0,0.75,4.43088,13.0,12.0,11.0,23.79,12.0,46.0,0.0,0.0,0.0,12.0,0.0,0.0,13.0,1.0,12.0,1.0,10.0,12.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,118.070997238159,0.0,35.264,1.0,0.111111111111111,2.118,9.0,5.0,4.0,45.82,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,2.0,3.2396694214876,0.0,0.0,2.0
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0,100.0759973526,0.0,34.2948,1.0,0.142857142857143,1.0266,8.0,4.0,3.0,20.23,7.0,34.0,1.0,1.0,0.0,7.0,0.0,1.0,8.0,1.0,2.52,1.0,2.0,2.22222222222222
+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-1,0.0,224.199996948242,1.0,61.9617,4.0,0.25,1.7742,16.0,8.0,7.0,100.1,16.0,78.0,1.0,2.0,0.0,16.0,0.0,1.0,14.0625,4.0,5.55765595463138,5.0,7.0,2.48828125
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0,146.127996444702,1.0,49.673,1.0,0.0769230769230769,2.7486,12.0,7.0,6.0,12.89,13.0,58.0,0.0,0.0,0.0,13.0,0.0,0.0,8.59171597633136,1.0,4.296875,1.0,0.0,2.25
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,98.0839977264404,0.0,38.6481,5.0,0.714285714285714,1.1987,8.0,7.0,6.0,27.64,7.0,26.0,1.0,0.0,0.0,7.0,0.0,0.0,8.0,0.0,7.0,0.0,5.0,7.2
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,2.0,106.938997268677,0.0,25.713,1.0,0.25,1.9777,5.0,4.0,3.0,0.0,4.0,14.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,4.0,0.0,0.0,4.0
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,156.095995903015,0.0,44.6633,2.0,0.166666666666667,1.6034,12.0,7.0,6.0,46.53,12.0,56.0,1.0,1.0,0.0,12.0,1.0,0.0,10.0833333333333,3.0,4.296875,3.0,0.0,2.49307479224377
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,1.0,223.988995552063,0.0,47.7463,2.0,0.166666666666667,1.9758,12.0,6.0,5.0,46.53,12.0,56.0,1.0,1.0,0.0,12.0,1.0,0.0,10.0833333333333,3.0,4.296875,3.0,0.0,2.25
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0,204.139994621277,0.0,59.5073,3.0,0.176470588235294,2.6114,16.0,9.0,8.0,46.53,17.0,78.0,1.0,1.0,0.0,17.0,1.0,0.0,12.4567474048443,3.0,6.07438016528926,3.0,0.0,3.49519890260631
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,112.086997032166,1.0,36.214,0.0,0.0,2.4328,9.0,4.0,3.0,13.14,10.0,46.0,0.0,0.0,0.0,10.0,0.0,0.0,5.76,0.0,2.31952662721893,1.0,0.0,0.996539792387543
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,98.0839977264404,0.0,35.5914,0.0,0.0,1.5772,8.0,5.0,4.0,26.02,8.0,36.0,1.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,2.52,1.0,0.0,1.8
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0,160.083995819092,0.0,41.1111,2.0,0.166666666666667,0.8844,12.0,7.0,6.0,66.76,12.0,56.0,2.0,2.0,0.0,12.0,2.0,0.0,10.0833333333333,4.0,4.296875,4.0,0.0,2.49307479224377
+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%29,0.0,190.136995315552,0.0,61.7578,3.0,0.2,2.9067,15.0,9.0,8.0,41.82,15.0,72.0,1.0,1.0,0.0,15.0,0.0,1.0,13.0666666666667,3.0,5.36507936507936,3.0,0.0,4.16528925619835
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,126.093997001648,0.0,40.8589,1.0,0.1,1.4714,10.0,5.0,4.0,43.09,10.0,46.0,1.0,0.0,0.0,10.0,0.0,0.0,8.1,2.0,3.40828402366864,2.0,0.0,2.28571428571429
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,154.103996276855,0.0,46.8109,3.0,0.25,1.4455,12.0,8.0,7.0,52.32,12.0,54.0,1.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,3.0,4.88888888888889,3.0,0.0,3.11418685121107
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,1.0,181.533995628357,0.0,45.6615,2.0,0.166666666666667,2.5839,12.0,6.0,5.0,62.89,12.0,56.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,3.0,4.296875,1.0,0.0,2.49307479224377
+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-1,0.0,116.074996948242,0.0,31.459,1.0,0.111111111111111,0.0501,9.0,5.0,4.0,40.13,9.0,40.0,0.0,1.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,2.0,0.0,2.0
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,62.0509986877441,0.0,24.7751,1.0,0.25,0.0268000000000002,5.0,3.0,2.0,27.64,4.0,16.0,1.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,2.25,0.0,1.0,4.0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,146.080996513367,0.0,40.6515,2.0,0.181818181818182,1.9305,11.0,5.0,4.0,62.89,11.0,50.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,3.0,4.13265306122449,1.0,0.0,2.21453287197232
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,2.0,154.982995986938,0.0,41.199,0.0,0.0,3.3018,9.0,5.0,4.0,0.0,9.0,42.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,0.0,2.72222222222222,0.0,0.0,1.70414201183432
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,3.0,218.445994377136,0.0,51.4765,1.0,0.0833333333333333,3.8494,12.0,6.0,5.0,17.07,12.0,58.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,1.0,3.80622837370242,1.0,0.0,2.04081632653061
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,136.108996391296,0.0,48.674,7.0,0.7,3.326,11.0,9.0,8.0,17.07,10.0,40.0,0.0,0.0,0.0,10.0,0.0,0.0,11.0,1.0,8.1,1.0,7.0,10.0
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0,130.081996917725,0.0,37.5643,1.0,0.1,1.2756,10.0,5.0,4.0,64.31,10.0,46.0,3.0,3.0,0.0,10.0,1.0,1.0,8.1,3.0,3.40828402366864,3.0,0.0,1.99111111111111
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,52.0319986343384,0.0,15.9188,0.0,0.0,-0.3881,4.0,3.0,2.0,20.23,3.0,10.0,1.0,1.0,0.0,3.0,0.0,1.0,4.0,1.0,3.0,1.0,0.0,4.0
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0,156.095995903015,0.0,44.0633,3.0,0.25,1.5689,12.0,7.0,6.0,46.53,12.0,54.0,1.0,1.0,0.0,12.0,1.0,0.0,10.0833333333333,3.0,4.88888888888889,3.0,0.0,2.77777777777778
+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%2Fs1,0.0,256.218993186951,0.0,91.1478,4.0,0.181818181818182,5.5024,21.0,9.0,8.0,20.23,22.0,114.0,1.0,1.0,0.0,22.0,0.0,1.0,17.3553719008264,1.0,5.89387755102041,1.0,11.0,3.34710743801653
+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-1,0.0,122.105997085571,0.0,46.008,1.0,0.1,1.8833,10.0,5.0,4.0,0.0,10.0,48.0,0.0,0.0,1.0,10.0,0.0,0.0,8.1,0.0,2.93877551020408,0.0,0.0,2.28571428571429
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,114.08699798584,1.0,36.3506,2.0,0.222222222222222,-1.1714,9.0,6.0,5.0,48.69,9.0,38.0,3.0,1.0,2.0,9.0,0.0,0.0,7.11111111111111,0.0,3.92,0.0,0.0,2.3801652892562
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,6.0,260.761993408203,0.0,49.17,1.0,0.111111111111111,4.7574,10.0,5.0,4.0,0.0,9.0,42.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,0.0,4.0,0.0,0.0,3.11111111111111
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,164.118995666504,0.0,51.052,4.0,0.307692307692308,2.3059,13.0,8.0,7.0,26.3,13.0,58.0,0.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,2.0,5.671875,2.0,0.0,4.1522491349481
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,1.0,75.4739980697632,0.0,17.8058,1.0,0.333333333333333,0.2175,4.0,3.0,2.0,20.23,3.0,10.0,1.0,1.0,0.0,3.0,0.0,1.0,4.0,1.0,3.0,1.0,0.0,4.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,72.0659980773926,0.0,26.442,0.0,0.0,1.6866,6.0,3.0,2.0,0.0,6.0,24.0,0.0,0.0,0.0,6.0,0.0,0.0,4.16666666666667,0.0,2.22222222222222,0.0,0.0,1.33333333333333
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.0,327.776995658875,0.0,51.2068,0.0,0.0,3.6797,10.0,5.0,4.0,20.23,10.0,48.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,1.0,2.93877551020408,1.0,0.0,1.75
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,172.141995429993,0.0,56.3165,2.0,0.133333333333333,2.9176,14.0,8.0,7.0,17.07,15.0,68.0,0.0,0.0,0.0,15.0,0.0,0.0,10.5155555555556,1.0,5.18559556786704,1.0,0.0,2.75
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,128.085996627808,0.0,40.775,6.0,0.666666666666667,2.1298,10.0,8.0,7.0,26.3,9.0,36.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,2.0,7.11111111111111,2.0,4.0,7.0
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,128.154998779297,0.0,47.097,2.0,0.25,3.3166,9.0,4.0,3.0,25.3,8.0,42.0,0.0,0.0,0.0,8.0,0.0,0.0,9.0,1.0,2.31952662721893,1.0,0.0,8.0
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,198.112995147705,0.0,53.5334,4.0,0.266666666666667,0.842,15.0,9.0,8.0,78.62,15.0,70.0,1.0,0.0,0.0,15.0,0.0,0.0,13.0666666666667,5.0,5.915,5.0,0.0,3.2256
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,104.063997268677,0.0,29.8355,4.0,0.571428571428571,0.3166,8.0,6.0,5.0,40.13,7.0,28.0,0.0,1.0,0.0,7.0,0.0,0.0,8.0,1.0,5.14285714285714,2.0,4.0,7.2
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,88.0649976730347,0.0,31.2058,2.0,0.333333333333333,1.5574,7.0,4.0,3.0,20.23,6.0,28.0,1.0,1.0,0.0,6.0,0.0,1.0,7.0,1.0,2.34375,1.0,2.0,2.66666666666667
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,88.0649976730347,0.0,31.2278,4.0,0.666666666666667,1.559,7.0,6.0,5.0,20.23,6.0,22.0,1.0,1.0,0.0,6.0,0.0,1.0,7.0,1.0,6.0,1.0,4.0,6.0
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,80.0419979095459,0.0,22.307,2.0,0.4,0.5694,6.0,4.0,3.0,26.3,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,2.0,3.2,2.0,0.0,5.33333333333333
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,76.0539979934692,0.0,25.519,1.0,0.2,1.2314,6.0,3.0,2.0,17.07,5.0,22.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,1.0,2.22222222222222,1.0,2.0,3.0
+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%29,0.0,148.123996734619,2.0,47.5849,1.0,0.0769230769230769,2.0004,12.0,6.0,5.0,17.33,13.0,60.0,1.0,1.0,1.0,13.0,0.0,0.0,8.59171597633136,1.0,3.80622837370242,1.0,0.0,1.8595041322314
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,174.090995788574,0.0,46.6035,3.0,0.230769230769231,1.9046,13.0,8.0,7.0,72.12,13.0,60.0,0.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,4.0,5.0242214532872,2.0,0.0,3.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,112.086997032166,0.0,40.3918,5.0,0.625,2.1951,9.0,6.0,5.0,20.23,8.0,32.0,1.0,1.0,0.0,8.0,0.0,1.0,9.0,1.0,6.125,1.0,6.0,4.5
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,160.130995750427,0.0,57.908,9.0,0.75,4.1062,13.0,11.0,10.0,17.07,12.0,48.0,0.0,0.0,0.0,12.0,0.0,0.0,13.0,1.0,10.0833333333333,1.0,9.0,12.0
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0,148.119996070862,0.0,51.4238,2.0,0.166666666666667,3.0798,12.0,7.0,6.0,20.23,12.0,58.0,1.0,1.0,0.0,12.0,1.0,0.0,10.0833333333333,1.0,3.80622837370242,1.0,1.0,2.49307479224377
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,1.0,143.551996231079,0.0,46.09,2.0,0.2,3.0684,10.0,6.0,5.0,0.0,10.0,44.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,0.0,4.0,0.0,0.0,2.28571428571429
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,2.0,367.890995979309,0.0,58.2558,0.0,0.0,2.47308,11.0,6.0,5.0,44.02,11.0,52.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,2.0,3.6,2.0,0.0,1.97530864197531
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,4.0,174.075994491577,0.0,35.8144,1.0,0.0833333333333333,2.4267,12.0,5.0,4.0,26.02,12.0,60.0,1.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,1.0,3.39506172839506,1.0,0.0,2.49307479224377
+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%2C1-2H3,0.0,228.11899471283,0.0,64.4568,4.0,0.235294117647059,3.7685,17.0,7.0,6.0,111.87,17.0,82.0,1.0,1.0,0.0,17.0,1.0,0.0,15.0588235294118,5.0,6.25,1.0,1.0,3.48444444444444
+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,0.0,148.123996734619,1.0,45.0881,2.0,0.153846153846154,0.9952,12.0,7.0,6.0,24.39,13.0,58.0,1.0,1.0,1.0,13.0,0.0,0.0,8.59171597633136,2.0,4.296875,2.0,0.0,2.49307479224377
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,52.0359992980957,0.0,19.7782,1.0,0.333333333333333,-2.5298,4.0,3.0,2.0,55.28,3.0,10.0,2.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,3.0,0.0,0.0,4.0
+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%2C1-2H3,4.0,353.974990844727,0.0,88.3816,2.0,0.0909090909090909,6.0373,21.0,10.0,9.0,40.46,22.0,112.0,2.0,2.0,0.0,22.0,2.0,0.0,17.3553719008264,2.0,6.24567474048443,2.0,0.0,3.34710743801653
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.0,160.014999389648,1.0,32.019,0.0,0.0,2.5106,6.0,3.0,2.0,28.24,6.0,26.0,0.0,0.0,0.0,6.0,0.0,0.0,4.16666666666667,0.0,1.63265306122449,1.0,0.0,0.979591836734694
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,1.0,145.547996520996,0.0,40.904,0.0,0.0,2.52008,10.0,5.0,4.0,23.79,10.0,46.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,1.0,3.40828402366864,1.0,0.0,1.75
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,3.0,130.380996704102,0.0,25.642,0.0,0.0,2.5017,5.0,3.0,2.0,0.0,4.0,16.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,2.25,0.0,0.0,4.0
+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%29,0.0,192.132995605469,0.0,62.1218,3.0,0.2,1.9836,15.0,9.0,8.0,45.06,15.0,70.0,1.0,1.0,0.0,15.0,0.0,1.0,13.0666666666667,4.0,5.915,4.0,0.0,3.8109640831758
+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%2C1-2H3,3.0,339.502995491028,1.0,77.658,6.0,0.333333333333333,5.3687,18.0,9.0,8.0,82.48,18.0,86.0,0.0,0.0,0.0,18.0,0.0,0.0,16.0555555555556,5.0,6.9632,5.0,0.0,4.56599286563615
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,138.104996681213,0.0,45.4759,2.0,0.181818181818182,1.8615,11.0,7.0,6.0,43.09,11.0,50.0,1.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,2.0,4.13265306122449,2.0,1.0,2.5
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,64.0429983139038,0.0,21.9238,1.0,0.25,0.6347,5.0,3.0,2.0,20.23,4.0,16.0,1.0,1.0,0.0,4.0,0.0,1.0,5.0,1.0,2.25,1.0,2.0,4.0
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,160.22200012207,0.0,55.232,7.0,0.777777777777778,3.2728,10.0,9.0,8.0,50.6,9.0,34.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,2.0,9.0,2.0,2.0,9.14285714285714
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,74.0619983673096,1.0,24.237,0.0,0.0,1.0816,6.0,3.0,2.0,12.89,6.0,24.0,0.0,0.0,0.0,6.0,0.0,0.0,4.16666666666667,1.0,2.22222222222222,1.0,0.0,1.33333333333333
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,74.0619983673096,0.0,29.4141,3.0,0.6,0.4185,6.0,5.0,4.0,27.64,5.0,18.0,1.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,5.0,0.0,3.0,5.33333333333333
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.0,142.391996383667,0.0,31.081,2.0,0.4,2.0714,6.0,4.0,3.0,0.0,5.0,20.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,3.2,0.0,0.0,3.0
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,124.097996711731,0.0,42.1018,2.0,0.2,2.3447,10.0,7.0,6.0,20.23,10.0,44.0,1.0,1.0,0.0,10.0,1.0,0.0,8.1,1.0,4.0,1.0,1.0,2.6508875739645
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,1.0,269.99399471283,0.0,56.5683,3.0,0.2,2.4072,15.0,6.0,5.0,92.35,15.0,72.0,1.0,1.0,0.0,15.0,1.0,0.0,13.0666666666667,5.0,5.36507936507936,3.0,0.0,2.57142857142857
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,2.0,184.988995552063,0.0,42.8418,0.0,0.0,2.57068,11.0,6.0,5.0,44.02,11.0,52.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,2.0,3.6,2.0,0.0,1.97530864197531
+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%29,2.0,209.010994911194,0.0,56.4768,2.0,0.153846153846154,3.9914,13.0,8.0,7.0,32.59,13.0,60.0,1.0,1.0,0.0,13.0,0.0,1.0,11.0769230769231,2.0,5.0242214532872,2.0,1.0,3.32409972299169
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,100.0759973526,0.0,35.8448,5.0,0.714285714285714,1.9491,8.0,7.0,6.0,20.23,7.0,26.0,1.0,1.0,0.0,7.0,0.0,1.0,8.0,1.0,7.0,1.0,5.0,7.2
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,164.118995666504,0.0,48.86,0.0,0.0,2.0119,13.0,6.0,5.0,34.14,14.0,68.0,0.0,0.0,0.0,14.0,0.0,0.0,9.55102040816327,2.0,3.63,2.0,0.0,1.64609053497942
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,2.0,142.971996307373,0.0,36.462,0.0,0.0,2.9934,8.0,4.0,3.0,0.0,8.0,36.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,2.52,0.0,0.0,1.8
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,146.127996444702,0.0,57.1161,9.0,0.818181818181818,2.7591,12.0,11.0,10.0,27.64,11.0,42.0,1.0,0.0,0.0,11.0,0.0,0.0,12.0,0.0,11.0,0.0,9.0,11.1111111111111
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,2.0,154.526995658875,0.0,36.7975,1.0,0.1,2.2916,10.0,5.0,4.0,17.07,10.0,46.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,1.0,3.40828402366864,1.0,0.0,1.75
+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-1,0.0,208.131995201111,1.0,54.7597,4.0,0.25,1.6093,16.0,8.0,7.0,85.08,16.0,78.0,1.0,2.0,0.0,16.0,0.0,1.0,14.0625,4.0,5.55765595463138,5.0,7.0,2.48828125
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,160.130995750427,0.0,52.958,2.0,0.142857142857143,3.4789,13.0,8.0,7.0,9.23,14.0,62.0,0.0,0.0,0.0,14.0,0.0,0.0,9.55102040816327,1.0,5.0242214532872,1.0,0.0,3.0
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0,174.13799571991,0.0,60.4914,6.0,0.428571428571429,3.2279,14.0,11.0,10.0,35.25,14.0,60.0,1.0,0.0,0.0,14.0,0.0,0.0,12.0714285714286,2.0,7.3125,2.0,4.0,5.48096885813149
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,4.0,229.876994132996,0.0,48.1468,0.0,0.0,4.0058,11.0,5.0,4.0,20.23,11.0,54.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,1.0,3.1640625,1.0,0.0,1.6
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,148.072996139526,0.0,37.883,6.0,0.6,0.5027,11.0,8.0,7.0,52.6,10.0,42.0,0.0,0.0,0.0,10.0,0.0,0.0,11.0,4.0,6.69421487603306,4.0,0.0,6.4
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.0,140.10099697113,1.0,40.0908,0.0,0.0,1.27568,11.0,6.0,5.0,56.91,11.0,52.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,3.0,3.6,3.0,0.0,1.97530864197531
+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%29,0.0,208.131995201111,1.0,56.702,4.0,0.25,1.7368,16.0,8.0,7.0,82.25,16.0,78.0,2.0,2.0,0.0,16.0,0.0,2.0,14.0625,5.0,5.55765595463138,5.0,7.0,3.02972651605232
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,138.104996681213,0.0,47.453,7.0,0.7,2.045,11.0,8.0,7.0,20.31,10.0,40.0,0.0,0.0,0.0,10.0,0.0,0.0,11.0,2.0,8.1,2.0,4.0,6.4
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,118.369997024536,0.0,21.347,0.0,0.0,1.9864,4.0,2.0,1.0,0.0,3.0,12.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,178.125995635986,0.0,57.0553,4.0,0.285714285714286,2.0509,14.0,8.0,7.0,40.54,14.0,64.0,1.0,1.0,0.0,14.0,1.0,0.0,12.0714285714286,3.0,5.77777777777778,3.0,0.0,2.99432892249527
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,110.094997406006,0.0,35.894,0.0,0.0,1.86668,9.0,5.0,4.0,23.79,9.0,40.0,0.0,0.0,0.0,9.0,0.0,0.0,7.11111111111111,1.0,3.2396694214876,1.0,0.0,1.70414201183432
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,136.200000762939,0.0,45.454,3.0,0.428571428571429,3.1846,8.0,5.0,4.0,50.6,7.0,30.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,2.0,3.9375,2.0,0.0,7.2
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0,114.082997322083,0.0,35.8995,1.0,0.111111111111111,1.57,9.0,5.0,4.0,44.08,9.0,40.0,2.0,2.0,0.0,9.0,0.0,1.0,7.11111111111111,2.0,3.2396694214876,2.0,0.0,2.0
+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%29,0.0,154.103996276855,0.0,46.8109,3.0,0.25,1.4455,12.0,7.0,6.0,52.32,12.0,54.0,1.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,3.0,4.88888888888889,3.0,0.0,3.11418685121107
+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%2C1-2H3,0.0,256.171993255615,0.0,76.823,10.0,0.5,3.6004,20.0,14.0,13.0,52.6,20.0,88.0,0.0,0.0,0.0,20.0,0.0,0.0,18.05,4.0,10.6875,4.0,4.0,7.02551020408163
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,76.0579986572266,1.0,23.3247,0.0,0.0,0.7181,6.0,3.0,2.0,28.68,6.0,26.0,1.0,1.0,0.0,6.0,0.0,0.0,4.16666666666667,1.0,1.63265306122449,1.0,0.0,0.979591836734694
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0,98.0839977264404,1.0,33.615,1.0,0.125,1.644,8.0,5.0,4.0,12.89,8.0,34.0,0.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,3.11111111111111,1.0,0.0,1.8
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,4.0,165.833995819092,0.0,30.438,0.0,0.0,3.0682,6.0,3.0,2.0,0.0,5.0,22.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,2.22222222222222,0.0,0.0,3.0
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,132.12099647522,0.0,49.671,4.0,0.363636363636364,3.4193,11.0,8.0,7.0,0.0,11.0,46.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,0.0,5.625,0.0,3.0,3.78698224852071
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,100.0759973526,0.0,32.8438,0.0,0.0,1.7006,8.0,4.0,3.0,20.23,8.0,36.0,1.0,1.0,0.0,8.0,1.0,0.0,6.125,1.0,2.52,1.0,0.0,1.48760330578512
+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%2C14H2,0.0,218.146994590759,0.0,63.9197,3.0,0.166666666666667,2.1936,17.0,10.0,9.0,72.55,18.0,84.0,2.0,1.0,0.0,18.0,1.0,0.0,13.4320987654321,4.0,6.25,4.0,0.0,3.72889417360285
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,160.22200012207,0.0,55.232,7.0,0.777777777777778,3.2728,10.0,9.0,8.0,50.6,9.0,34.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,2.0,9.0,2.0,0.0,9.14285714285714
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,120.062996864319,0.0,32.8588,4.0,0.5,0.0979999999999999,9.0,6.0,5.0,46.53,8.0,34.0,1.0,1.0,0.0,8.0,0.0,1.0,9.0,3.0,4.83950617283951,3.0,0.0,4.5
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,2.0,275.882995605469,0.0,48.8943,1.0,0.0909090909090909,2.7297,11.0,5.0,4.0,37.3,11.0,52.0,1.0,1.0,0.0,11.0,1.0,0.0,9.09090909090909,2.0,3.6,2.0,0.0,1.97530864197531
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,165.976997375488,0.0,38.5544,0.0,0.0,2.0313,8.0,5.0,4.0,26.02,8.0,36.0,1.0,0.0,0.0,8.0,0.0,0.0,6.125,1.0,2.52,1.0,0.0,1.8
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,4.0,165.833995819092,0.0,30.988,1.0,0.2,2.5938,6.0,3.0,2.0,0.0,5.0,22.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,2.22222222222222,0.0,0.0,3.0
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,122.105997085571,0.0,45.506,1.0,0.1,2.061,10.0,6.0,5.0,3.24,10.0,46.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,1.0,3.40828402366864,1.0,0.0,2.28571428571429
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,152.13399887085,0.0,43.6968,3.0,0.333333333333333,1.2432,10.0,7.0,6.0,79.48,9.0,38.0,1.0,1.0,0.0,9.0,0.0,1.0,10.0,5.0,5.76,5.0,0.0,5.53086419753086
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,3.0,169.080994606018,0.0,36.8315,2.0,0.166666666666667,2.5179,12.0,6.0,5.0,17.07,12.0,58.0,0.0,0.0,0.0,12.0,0.0,0.0,10.0833333333333,1.0,3.80622837370242,1.0,0.0,2.77777777777778
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,1.0,123.517996788025,0.0,33.1168,0.0,0.0,2.0456,8.0,4.0,3.0,20.23,8.0,36.0,1.0,1.0,0.0,8.0,1.0,0.0,6.125,1.0,2.52,1.0,0.0,1.48760330578512
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,120.109996795654,0.0,48.096,7.0,0.777777777777778,3.699,10.0,9.0,8.0,0.0,9.0,34.0,0.0,0.0,0.0,9.0,0.0,0.0,10.0,0.0,9.0,0.0,4.0,9.14285714285714
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,140.096996307373,0.0,43.162,3.0,0.272727272727273,2.0483,11.0,7.0,6.0,26.3,11.0,48.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,2.0,4.79289940828402,2.0,3.0,3.26530612244898
+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%2C1-3H3,0.0,236.184993743896,0.0,77.0455,4.0,0.2,4.5889,19.0,11.0,10.0,26.3,20.0,96.0,0.0,0.0,0.0,20.0,0.0,0.0,15.39,2.0,6.63520408163265,2.0,0.0,4.5
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,104.063997268677,0.0,31.541,4.0,0.571428571428571,1.3496,8.0,6.0,5.0,26.3,7.0,28.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,2.0,5.14285714285714,2.0,2.0,7.2
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,1.0,139.516996383667,0.0,34.7816,0.0,0.0,1.7512,9.0,5.0,4.0,40.46,9.0,42.0,2.0,2.0,0.0,9.0,2.0,0.0,7.11111111111111,2.0,2.72222222222222,2.0,0.0,1.70414201183432
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,98.0839977264404,0.0,35.1681,1.0,0.125,0.4285,8.0,5.0,4.0,27.64,8.0,34.0,1.0,0.0,0.0,8.0,0.0,0.0,6.125,0.0,3.11111111111111,0.0,0.0,1.8
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,100.0759973526,0.0,35.6828,2.0,0.285714285714286,1.6593,8.0,4.0,3.0,20.23,7.0,32.0,1.0,1.0,0.0,7.0,0.0,1.0,8.0,1.0,3.11111111111111,1.0,4.0,2.8125
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,64.0469989776611,0.0,24.3732,1.0,0.25,-2.1413,5.0,3.0,2.0,55.28,4.0,16.0,2.0,0.0,0.0,4.0,0.0,0.0,5.0,0.0,2.25,0.0,0.0,4.0
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,188.166997909546,1.0,47.5494,2.0,0.153846153846154,0.2478,13.0,6.0,5.0,72.71,13.0,62.0,0.0,0.0,0.0,13.0,0.0,0.0,11.0769230769231,5.0,4.48148148148148,5.0,0.0,2.08333333333333
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,2.0,170.981995582581,0.0,41.8495,1.0,0.1,2.8059,10.0,6.0,5.0,17.07,10.0,46.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,1.0,3.40828402366864,1.0,0.0,1.99111111111111
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.0,126.093997001648,1.0,39.6438,3.0,0.3,1.0065,10.0,7.0,6.0,33.12,10.0,42.0,1.0,1.0,0.0,10.0,0.0,1.0,8.1,2.0,4.7603305785124,2.0,0.0,3.11111111111111
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,82.9169979095459,0.0,16.573,0.0,0.0,1.4215,3.0,2.0,1.0,0.0,2.0,6.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,0.0,2.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,136.200000762939,0.0,45.998,5.0,0.714285714285714,2.4926,8.0,7.0,6.0,50.6,7.0,26.0,0.0,0.0,0.0,7.0,0.0,0.0,8.0,2.0,7.0,2.0,0.0,7.2
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,102.071997642517,0.0,36.1315,4.0,0.571428571428571,-1.0966,8.0,5.0,4.0,24.67,7.0,28.0,2.0,2.0,1.0,7.0,0.0,1.0,8.0,1.0,5.14285714285714,1.0,0.0,3.6734693877551
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,1.0,137.068996429443,0.0,35.222,1.0,0.1,2.2571,10.0,6.0,5.0,45.82,10.0,46.0,0.0,0.0,0.0,10.0,0.0,0.0,8.1,2.0,3.40828402366864,0.0,0.0,2.28571428571429
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,88.0649976730347,0.0,30.136,1.0,0.166666666666667,1.6215,7.0,3.0,2.0,17.07,6.0,30.0,0.0,0.0,0.0,6.0,0.0,0.0,7.0,1.0,1.85185185185185,1.0,3.0,2.66666666666667
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,196.116994857788,0.0,56.1025,4.0,0.266666666666667,1.915,15.0,7.0,6.0,44.76,15.0,70.0,0.0,0.0,0.0,15.0,0.0,0.0,13.0666666666667,4.0,5.915,4.0,0.0,2.76543209876543
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,172.141995429993,0.0,62.525,10.0,0.769230769230769,4.4963,14.0,12.0,11.0,17.07,13.0,52.0,0.0,0.0,0.0,13.0,0.0,0.0,14.0,1.0,11.0769230769231,1.0,10.0,13.0909090909091
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,72.0659980773926,0.0,29.816,3.0,0.6,2.5866,6.0,5.0,4.0,0.0,5.0,18.0,0.0,0.0,0.0,5.0,0.0,0.0,6.0,0.0,5.0,0.0,6.0,5.33333333333333
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,4.0,225.888994216919,0.0,50.909,1.0,0.0909090909090909,4.4696,11.0,5.0,4.0,0.0,11.0,52.0,0.0,0.0,0.0,11.0,0.0,0.0,9.09090909090909,0.0,3.6,0.0,0.0,1.97530864197531
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,206.161997795105,0.0,56.7168,5.0,0.384615384615385,0.3115,14.0,8.0,7.0,99.79,13.0,58.0,1.0,1.0,0.0,13.0,0.0,1.0,14.0,7.0,7.3125,7.0,0.0,5.48096885813149
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,1.0,254.041995048523,1.0,61.8115,2.0,0.125,3.0751,15.0,9.0,8.0,29.96,16.0,74.0,0.0,0.0,0.0,16.0,0.0,0.0,11.484375,2.0,5.36507936507936,2.0,0.0,2.98224852071006
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,136.108996391296,0.0,44.236,0.0,0.0,2.4017,11.0,4.0,3.0,17.07,12.0,66.0,0.0,0.0,0.0,12.0,0.0,0.0,7.63888888888889,1.0,1.83673469387755,1.0,7.0,0.665972944849116
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,86.072998046875,0.0,30.8544,0.0,0.0,1.2688,7.0,4.0,3.0,26.02,7.0,30.0,1.0,0.0,0.0,7.0,0.0,0.0,5.14285714285714,1.0,2.34375,1.0,0.0,1.5
\ No newline at end of file
diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv
index b72e709..2108dff 100644
--- a/cv/data/csv/FHM_topological.csv
+++ b/cv/data/csv/FHM_topological.csv
@@ -1,536 +1,536 @@
-SMILES,SC-3,ATSp3,SP-1,ATSm5,khs.sCH3,SC-4,ATSp4,SP-2,SC-5,ATSp5,MDEN-11,SP-3,SC-6,khs.dsssP,MDEN-12,khs.dCH2,SP-4,khs.ssCH2,MDEN-13,SP-5,VP-0,VPC-4,SP-6,VP-1,MDEO-22,VPC-5,topoShape,VC-3,MDEC-11,SP-7,VPC-6,VC-4,MDEC-12,khs.dssC,khs.tCH,VP-2,VC-5,MDEC-13,VP-3,VAdjMat,VC-6,MDEC-14,VP-4,VP-5,khs.aasC,VP-6,MDEC-44,VP-7,Zagreb,khs.dNH,ATSc1,khs.ddsN,khs.sF,ATSc2,TopoPSA,khs.dO,SPC-4,ATSc3,MDEN-22,SPC-5,SCH-3,ATSc4,khs.ssssC,MDEN-23,khs.sBr,C3SP2,SPC-6,SCH-4,ATSc5,C3SP3,WPATH,SCH-5,khs.dsN,khs.dS,khs.dsCH,khs.ssNH,ECCEN,C4SP3,MDEC-22,PetitjeanNumber,khs.aaN,VCH-3,SCH-6,Kier1,MDEC-23,VCH-4,SCH-7,Kier2,MDEC-24,khs.aaCH,khs.aaO,Kier3,fragC,VCH-5,khs.sssN,khs.ssO,khs.sCl,VCH-6,VCH-7,geomShape,khs.sssCH,MDEO-11,khs.ssS,MDEO-12,C2SP1,MDEN-33,C2SP2,C2SP3,khs.sOH,khs.tsC,WPOL,ATSm1,C1SP1,MDEC-33,ATSm2,MDEC-34,C1SP2,ATSp1,khs.sNH2,ATSm3,C1SP3,ATSp2,khs.tN,SP-0,ATSm4,khs.aaaC
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,1.13128232955933,1260.35021972656,6.03658103942871,16.8309268951416,4.0,0.0,1231.07763671875,5.60576343536377,0.429300367832184,890.813903808594,0.0,4.13821697235107,0.0,,0.0,0.0,3.31346035003662,0.0,0.0,1.93341875076294,8.96410179138184,1.39779186248779,1.08348917961121,4.91944360733032,0.0,1.62147402763367,1.0,0.816185712814331,1.44224953651428,0.54997193813324,1.6768753528595,0.0,3.06523776054382,0.0,0.0,4.15954303741455,0.214779183268547,7.67703914642334,2.4175922870636,4.70043992996216,0.0,0.0,1.60858237743378,0.859116733074188,3.0,0.473373651504517,0.0,0.191298648715019,62.0,0.0,0.015455124899745,0.0,,-0.00742755923420191,26.0200004577637,,2.51677393913269,0.00429212581366301,0.0,3.77983808517456,0.0,-0.00341051910072565,0.0,0.0,,2.0,4.35032272338867,0.0,-0.00165036402177066,2.0,234.0,0.0,0.0,,0.0,0.0,119.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0680413842201233,11.0769233703613,6.5518536567688,0.0,0.146608799695969,4.48148155212402,0.0,3.0,,2.47933888435364,868.010009765625,0.0,0.0,,,0.0240562614053488,0.0416666679084301,0.574114501476288,2.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,19.0,13.3599882125854,0.0,5.67623996734619,13.1661853790283,0.0,0.0,847.81689453125,1.0,18.3323707580566,4.0,948.015991210938,0.0,10.0080718994141,19.6647415161133,0.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.333333343267441,835.183166503906,4.96632671356201,6.0,0.0,0.0,681.418579101562,4.08907318115234,0.0833333358168602,303.666290283203,0.0,3.46632647514343,0.0,0.0,0.0,0.0,2.85758924484253,0.0,0.0,2.31649661064148,5.61880207061768,0.38490018248558,1.14011943340302,3.40470051765442,0.0,0.5,0.666666686534882,0.16666667163372,0.0,0.70412415266037,0.513200223445892,0.0,0.0,0.0,0.0,2.34715056419373,0.0277777779847383,0.0,1.65868926048279,4.32192802429199,0.0,0.0,1.13290584087372,0.756600141525269,0.0,0.303561210632324,0.0,0.153877794742584,50.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.942809045314789,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,2.0,1.88561809062958,0.0,0.0,0.0,109.0,0.0,0.0,0.0,0.0,0.0,90.0,0.0,11.6786317825317,0.400000005960464,0.0,0.0,0.16666667163372,6.69421482086182,8.59655952453613,0.0,0.235702261328697,2.93877553939819,0.0,8.0,0.0,1.38271605968475,271.0,0.0,0.0,0.0,0.0,0.0555555559694767,0.0641500279307365,0.846294403076172,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,12.0,10.0,0.0,1.0,11.0,0.0,0.0,575.871765136719,0.0,14.0,0.0,650.17529296875,0.0,6.81155490875244,12.0,2.0
-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,2.65470051765442,3077.27563476562,9.24803733825684,60.6526908874512,0.0,0.333333343267441,3252.53540039062,9.4462833404541,1.51036298274994,2800.99780273438,0.0,7.34388542175293,0.705341815948486,,0.0,0.0,5.27759647369385,0.0,0.0,4.07032012939453,13.7354831695557,3.2610764503479,2.62091851234436,7.45107460021973,0.0,4.27517080307007,1.0,2.46805334091187,0.0,1.85684418678284,5.03488159179688,0.392416596412659,0.0,0.0,0.0,7.37605953216553,0.788515388965607,0.0,4.25868463516235,5.32192802429199,0.380554795265198,0.0,2.78280520439148,1.83735752105713,4.0,1.0295535326004,1.0,0.785712778568268,106.0,0.0,0.276212781667709,0.0,,-0.0928479954600334,20.2299995422363,,5.67183017730713,-0.105688974261284,0.0,8.12655830383301,0.0,0.0800458118319511,2.0,0.0,,2.0,11.0436019897461,0.0,0.043412908911705,1.0,744.0,0.0,0.0,,0.0,0.0,301.0,0.0,8.69190216064453,0.5,0.0,0.0,0.16666667163372,16.3718814849854,12.3619976043701,0.0,0.25,6.01171875,5.49271249771118,8.0,,3.27662110328674,520.059997558594,0.0,0.0,,,0.0555555559694767,0.0907718539237976,0.652080416679382,0.0,0.0,,0.0,0.0,0.0,10.0,0.0,1.0,0.0,35.0,59.3382377624512,0.0,1.53261888027191,31.0907783508301,3.18108296394348,0.0,1788.92126464844,0.0,69.7966995239258,1.0,2118.89111328125,0.0,14.9662551879883,64.6417007446289,0.0
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,366.785461425781,4.41421365737915,10.6526756286621,1.0,0.0,310.006652832031,2.76776695251465,0.0,252.537536621094,0.0,1.70710682868958,0.0,0.0,0.0,0.0,1.03033006191254,7.0,0.0,0.603553414344788,7.91370868682861,0.0,0.338388353586197,5.09583711624146,0.0,0.0,1.0,0.0,0.0,0.176776692271233,0.0,0.0,2.07099652290344,0.0,0.0,3.24974751472473,0.0,0.0,2.04791855812073,4.16992521286011,0.0,0.0,1.27132034301758,0.773959219455719,0.0,0.458883464336395,0.0,0.261979609727859,30.0,0.0,0.0292395427823067,0.0,0.0,-0.011964843608439,0.0,0.0,0.0,-0.0024591232649982,0.0,0.0,0.0,-0.000189749858691357,0.0,0.0,1.0,0.0,0.0,0.0,-5.97926509726676e-06,0.0,120.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,9.33325862884521,0.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,8.0,553.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.747771799564362,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,6.0,52.2580909729004,0.0,0.0,13.6526756286621,0.0,0.0,458.41357421875,0.0,12.6526756286621,2.0,421.990631103516,0.0,6.94974756240845,11.6526756286621,0.0
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.924757897853851,703.291687011719,5.64706563949585,17.0405712127686,0.0,0.0,630.570190429688,4.99442386627197,0.20412415266037,384.719879150391,0.0,3.68409848213196,0.0,,0.0,0.0,2.86921977996826,0.0,0.0,2.07458186149597,5.92857313156128,0.446027129888535,1.12707018852234,3.07477331161499,0.0,0.499379187822342,1.0,0.259686440229416,0.0,0.349179059267044,0.447219699621201,0.0,0.0,0.0,0.0,2.118079662323,0.0322748608887196,0.0,1.33477747440338,4.58496236801147,0.0,0.0,0.802576720714569,0.437486439943314,3.0,0.160906478762627,0.0,0.0395117923617363,56.0,0.0,0.254011958837509,,,-0.0572173036634922,71.4400024414062,,1.83675169944763,0.0199058409780264,0.0,2.6833279132843,0.0,-0.0163180157542229,0.0,0.0,,1.0,3.34901905059814,0.0,-0.195209011435509,0.0,191.0,0.0,,,1.0,0.0,108.0,0.0,2.62074136734009,0.5,,0.0,0.0680413842201233,10.0833330154419,7.48569059371948,0.0,0.155437618494034,4.296875,0.0,3.0,,2.49307489395142,157.050003051758,0.0,,,,0.0240562614053488,0.0354054644703865,0.593384027481079,0.0,1.31556057929993,,0.0,0.0,0.0,5.0,0.0,,0.0,16.0,15.4578638076782,0.0,1.65096366405487,13.9373016357422,0.0,1.0,481.136322021484,0.0,18.7672996520996,0.0,542.975708007812,,9.13782787322998,19.1552925109863,0.0
-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%29,1.29103946685791,1854.34838867188,8.10822582244873,35.7520942687988,1.0,0.0680413842201233,2014.71813964844,7.17953109741211,0.635379731655121,1560.09875488281,0.0,6.324462890625,0.130245730280876,,0.0,0.0,5.65824890136719,1.0,0.0,3.53914260864258,9.29096126556396,1.46950852870941,2.31121063232422,5.26710891723633,0.0,2.1247763633728,1.0,0.551823198795319,0.0,1.17533838748932,1.86323297023773,0.0441941730678082,1.63976919651031,3.0,0.0,3.77830338478088,0.175469577312469,1.17348229885101,2.96345019340515,5.08746290206909,0.0324090607464314,0.5,1.9982715845108,1.08343553543091,1.0,0.519090533256531,0.0,0.242734625935555,88.0,0.0,0.415953427553177,,,-0.294875830411911,82.25,,3.75820827484131,0.26962611079216,0.5,7.24003458023071,0.0,-0.326041221618652,1.0,0.0,,1.0,8.61607551574707,0.0,0.146636709570885,0.0,458.0,0.0,,,0.0,0.0,210.0,1.0,6.94562911987305,0.5,,0.0,0.150174587965012,13.4320983886719,7.5181999206543,0.0,0.25716707110405,5.32544374465942,2.62074136734009,5.0,,2.29072308540344,628.049987792969,0.0,,,,0.0445750132203102,0.0474097840487957,0.65050858259201,0.0,0.75,,0.0,0.0,0.0,5.0,1.0,,0.0,31.0,20.0433826446533,0.0,2.67269611358643,19.6610164642334,3.03934264183044,2.0,1080.85302734375,0.0,29.570405960083,1.0,1282.33203125,,12.4662551879883,35.3180313110352,0.0
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.402368932962418,637.192199707031,4.8425350189209,7.66418409347534,0.0,0.0,541.065551757812,3.81049561500549,0.117851130664349,300.1474609375,0.0,2.94858479499817,0.0,,0.0,1.0,2.19270539283752,1.0,0.0,1.5618349313736,5.74817848205566,0.342599391937256,0.601007580757141,3.22100710868835,0.0,0.38172909617424,1.0,0.166611790657043,0.0,0.27335324883461,0.344208955764771,0.0,1.84057867527008,0.0,0.0,2.12151169776917,0.0263523142784834,0.577350258827209,1.35586738586426,4.32192802429199,0.0,0.0,0.838941693305969,0.481691300868988,2.0,0.1582852602005,0.0,0.0613909624516964,44.0,,0.0568943209946156,,,-0.0203997883945704,20.2299995422363,,1.02022004127502,-4.73992258775979e-05,0.0,1.35947573184967,0.0,-0.0117712048813701,0.0,0.0,,1.0,1.58925569057465,0.0,0.00307098194025457,0.0,121.0,0.0,,,1.0,,90.0,0.0,6.63197565078735,0.5,,0.0,0.0833333358168602,8.10000038146973,6.4474196434021,0.0,0.142258897423744,4.0,0.0,4.0,,2.28571438789368,310.010009765625,0.0,,,,0.0277777779847383,0.0320644564926624,0.753799796104431,0.0,0.0,,0.0,0.0,0.0,6.0,1.0,,0.0,11.0,10.7744693756104,0.0,1.0,10.3320922851562,0.0,1.0,500.467834472656,0.0,12.6641836166382,0.0,534.588684082031,,7.39734125137329,11.9962759017944,0.0
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.606493055820465,740.329162597656,5.77438688278198,12.9925518035889,1.0,0.0,674.451782226562,4.61336469650269,0.117851130664349,434.857788085938,0.0,3.70789361000061,0.0,,0.0,0.0,2.6565580368042,1.0,0.0,2.108154296875,6.78021812438965,0.375342160463333,1.16717576980591,3.68592405319214,0.0,0.423247992992401,0.75,0.219700336456299,0.0,0.484883576631546,0.444397449493408,0.0,1.34123075008392,0.0,0.0,2.27802586555481,0.0152145158499479,0.766309440135956,1.41978800296783,4.58496236801147,0.0,0.0,0.875136196613312,0.547721326351166,3.0,0.222697079181671,0.0,0.0763129368424416,54.0,0.0,0.343913793563843,,,-0.139459997415543,46.5299987792969,,1.46490681171417,-0.0706979557871819,0.0,1.89699304103851,0.0,0.0953141078352928,0.0,0.0,,1.0,2.52574181556702,0.0,-0.104221865534782,0.0,202.0,0.0,,,1.0,0.0,126.0,0.0,3.68599390983582,0.428571432828903,,0.0,0.0680413842201233,10.0833330154419,7.9441785812378,0.0,0.164266422390938,4.88888883590698,0.0,3.0,,2.77777767181396,352.029998779297,0.0,,,,0.0240562614053488,0.0344681032001972,0.797283291816711,0.0,0.16666667163372,,0.516397774219513,0.0,0.0,5.0,0.0,,0.0,15.0,14.3234071731567,0.0,1.65096366405487,13.3283681869507,0.0,1.0,538.579895019531,0.0,16.9925518035889,2.0,590.96435546875,,8.97469139099121,17.7670211791992,0.0
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.288675129413605,337.466003417969,3.3938467502594,1.33209192752838,0.0,0.0,199.294494628906,2.74318218231201,0.0,30.8566970825195,0.0,1.89384686946869,0.0,0.0,0.0,0.0,1.30671286582947,5.0,0.0,0.901047587394714,4.56009769439697,0.182574182748795,0.20412415266037,3.0746955871582,0.0,0.193649172782898,0.333333343267441,0.129099443554878,0.0,0.0,0.182574182748795,0.0,0.0,0.0,0.0,2.29183387756348,0.0,0.0,1.57469546794891,3.80735492706299,0.0,0.0,1.0810387134552,0.741471886634827,0.0,0.0912870913743973,0.0,0.0,30.0,0.0,0.0754449218511581,0.0,0.0,-0.023737970739603,20.2299995422363,0.0,0.40824830532074,-0.0129378978163004,0.0,0.433012694120407,0.0,-0.00100534723605961,0.0,0.0,0.0,0.0,0.40824830532074,0.0,-4.12444060202688e-05,0.0,42.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,6.08364343643188,0.25,0.0,0.0,0.102062076330185,5.14285707473755,3.04182171821594,0.0,0.102062076330185,2.34375,0.0,0.0,0.0,1.5,319.010009765625,0.0,0.0,0.0,0.0,0.102062076330185,0.0456435456871986,0.478681206703186,1.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,0.0,5.0,7.77446889877319,0.0,0.0,7.33209180831909,0.0,0.0,296.036651611328,0.0,8.66418361663818,0.0,306.966735839844,0.0,5.11288404464722,5.66418409347534,0.0
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.492799282073975,565.161804199219,4.3256983757019,6.61592149734497,0.0,0.0,414.021270751953,3.53414583206177,0.0,154.834548950195,0.0,2.7127788066864,0.0,,0.0,0.0,1.73736357688904,0.0,0.0,1.37377345561981,5.42889308929443,0.368612706661224,0.686886727809906,2.91269135475159,0.0,0.305094510316849,1.0,0.285207271575928,0.0,0.117851130664349,0.338806807994843,0.0,0.0,0.0,0.0,2.10583806037903,0.0,0.0,1.25806415081024,4.16992521286011,0.0,0.0,0.66733592748642,0.479723811149597,2.0,0.162293091416359,0.0,0.0130945695564151,40.0,0.0,0.162755757570267,,,-0.0641821697354317,17.0699996948242,,0.901047587394714,-0.011807625181973,0.0,0.937443673610687,0.0,0.00860602036118507,0.0,0.0,,1.0,1.06903564929962,0.0,0.00501632550731301,0.0,90.0,0.0,,,1.0,0.0,77.0,0.0,4.88359355926514,0.5,,0.0,0.0833333358168602,7.11111116409302,6.59753942489624,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,2.0,124.019996643066,0.0,,,,0.0277777779847383,0.0475345477461815,0.699293315410614,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,9.0,17.4872226715088,0.0,0.333333343267441,11.2838296890259,0.0,1.0,442.905914306641,0.0,15.2355670928955,0.0,476.026092529297,,6.69023466110229,13.5676584243774,0.0
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.40824830532074,1554.90222167969,6.94948959350586,20.0187110900879,0.0,0.0,1333.18139648438,5.58542203903198,0.0,926.999145507812,0.0,4.43265295028687,0.0,,0.0,0.0,3.42303419113159,0.0,0.0,2.70790815353394,8.89349842071533,0.782525181770325,1.28445708751678,6.00496053695679,0.0,0.973070681095123,0.800000011920929,0.35333263874054,0.0,0.870790839195251,0.954155564308167,0.0,0.0,0.0,0.0,4.5022759437561,0.0,0.0,3.4992253780365,4.80735492706299,0.0,0.0,2.48962092399597,1.80199110507965,2.0,1.03439390659332,0.0,0.643533170223236,66.0,0.0,0.00778403365984559,,,-7.53078056732193e-05,50.5999984741211,,0.866025388240814,-0.0047908453270793,0.0,1.18728744983673,0.0,-0.000177898575202562,0.0,0.0,,0.0,1.33742988109589,0.0,0.000870581716299057,0.0,343.0,0.0,0.0,,0.0,0.0,212.0,0.0,12.7378730773926,0.444444447755814,0.0,0.0,0.20412415266037,10.5155553817749,7.16293048858643,0.0,0.144337564706802,5.77777767181396,0.0,10.0,,3.59183669090271,443.019989013672,0.0,0.0,,,0.0641500279307365,0.067998893558979,0.44621479511261,0.0,0.0,,0.0,0.0,0.0,12.0,0.0,,0.0,15.0,26.2555065155029,0.0,0.333333343267441,24.4673233032227,0.0,0.0,1181.72241210938,0.0,28.0187110900879,0.0,1296.48864746094,0.0,9.63998222351074,28.3582820892334,0.0
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.288675129413605,326.683502197266,3.3938467502594,1.0,1.0,0.0,195.449951171875,2.74318218231201,0.0,34.0589179992676,0.0,1.89384686946869,0.0,0.0,0.0,0.0,1.30671286582947,0.0,0.0,0.901047587394714,4.25661468505859,0.17076064646244,0.20412415266037,2.26041460037231,0.0,0.141621857881546,0.333333343267441,0.16666667163372,0.0,0.0,0.099380798637867,0.0,1.51967132091522,0.0,0.0,1.53037548065186,0.0,1.0,0.809419989585876,3.80735492706299,0.0,0.0,0.448139190673828,0.235137492418289,1.0,0.0496903993189335,0.0,0.0,30.0,0.0,0.0790878608822823,0.0,0.0,-0.045289009809494,12.8900003433228,0.0,0.40824830532074,0.00784213375300169,0.0,0.433012694120407,0.0,-0.00532555440440774,0.0,0.0,0.0,1.0,0.40824830532074,0.0,0.00322850118391216,0.0,42.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,3.53277564048767,0.25,1.0,0.0,0.102062076330185,5.14285707473755,2.55577230453491,0.0,0.102062076330185,2.34375,0.0,4.0,0.0,1.5,154.009994506836,0.0,0.0,0.0,0.0,0.0248451996594667,0.0248451996594667,0.692720949649811,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,7.35998821258545,0.0,0.0,7.33237028121948,0.0,2.0,285.550262451172,0.0,8.33237075805664,1.0,294.057678222656,0.0,5.11288404464722,5.33237028121948,0.0
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.471404522657394,484.187622070312,3.80453038215637,3.95173740386963,1.0,0.0,342.791625976562,3.23902487754822,0.16666667163372,74.2046737670898,0.0,2.54033637046814,0.0,0.0,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,8.10499858856201,1.11529469490051,0.333333343267441,3.55177116394043,0.0,0.811570227146149,999.0009765625,0.502963483333588,0.0,0.0833333358168602,0.743529796600342,0.0,1.3731781244278,0.0,0.0,2.96502661705017,0.154303357005119,0.5,2.19974064826965,4.16992521286011,0.0,0.0,1.01717698574066,0.593535959720612,1.0,0.193590745329857,0.0,0.0514344498515129,36.0,0.0,0.130238905549049,0.0,0.0,-0.101551689207554,0.0,0.0,1.13807117938995,0.0528423488140106,0.0,1.04044008255005,0.0,-0.0143275251612067,0.0,0.0,0.0,0.0,1.13807117938995,0.0,-0.0020825860556215,0.0,8000000000.0,0.0,0.0,0.0,0.0,0.0,-1179869184.0,0.0,3.96540641784668,0.999000012874603,1.0,0.0,0.0833333358168602,9.0,2.14913988113403,0.0,0.16666667163372,3.92000007629395,0.0,4.0,0.0,2.38016533851624,184.029998779297,0.0,0.0,0.0,1.0,0.0453609228134155,0.0967953726649284,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,8.0,127.711402893066,0.0,0.0,10.4502935409546,0.0,0.0,414.335418701172,0.0,14.7263803482056,2.0,405.963470458984,0.0,5.98312759399414,14.0213975906372,0.0
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.20412415266037,482.756378173828,4.93185186386108,6.66418409347534,0.0,0.0,381.728149414062,3.64626431465149,0.0,228.256210327148,0.0,2.69067072868347,0.0,,0.0,0.0,1.96861410140991,2.0,0.0,1.51341998577118,5.65642690658569,0.126679942011833,0.637136876583099,3.2197105884552,0.0,0.157617628574371,0.75,0.0680413842201233,0.0,0.348461717367172,0.138951525092125,0.0,0.0,0.0,0.0,1.88512098789215,0.0,0.0,1.10322093963623,4.32192802429199,0.0,0.0,0.680214941501617,0.414112567901611,1.0,0.127976894378662,0.0,0.0587671883404255,42.0,0.0,0.245297655463219,,,-0.0937759652733803,29.4599990844727,,0.433012694120407,-0.108415715396404,0.0,0.61237245798111,0.0,0.0994012281298637,0.0,0.0,,0.0,0.679412364959717,0.0,-0.00924781616777182,0.0,133.0,0.0,,,0.0,0.0,107.0,0.0,8.36400413513184,0.428571432828903,,0.0,0.102062076330185,8.10000038146973,3.79983568191528,0.0,0.0721687823534012,4.76033067703247,0.0,5.0,,3.11111116409302,310.019989013672,0.0,,,,0.0320750139653683,0.0130945695564151,0.831319272518158,0.0,0.0,,0.333333343267441,0.0,0.0,6.0,0.0,,0.0,9.0,11.5489377975464,0.0,0.0,10.9962759017944,0.0,0.0,410.590240478516,0.0,12.3283681869507,2.0,430.084625244141,,7.23420429229736,10.4386529922485,0.0
-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%2C1-3H3,0.926776707172394,939.019348144531,12.6819801330566,39.2871360778809,3.0,0.176776692271233,936.070983886719,9.3639612197876,0.0,933.927307128906,0.0,6.40165042877197,0.0,1.0,0.0,0.0,4.37132024765015,15.0,0.0,2.98115539550781,17.1354961395264,0.290619105100632,2.03033018112183,10.3153896331787,3.63291311264038,0.3820461332798,1.0,0.182665541768074,0.1875,1.38074266910553,0.305605411529541,0.0186432246118784,5.92270755767822,0.0,0.0,6.26254415512085,0.0,0.0,3.73256421089172,5.70043992996216,0.0,0.0,2.06110692024231,1.20912551879883,0.0,0.714866280555725,0.0,0.387459248304367,104.0,0.0,1.10208320617676,0.0,0.0,-0.837706208229065,82.2600021362305,1.0,1.43566012382507,0.350542187690735,0.0,2.03033018112183,0.0,0.190811038017273,0.0,0.0,0.0,0.0,1.88832521438599,0.0,-0.865942060947418,0.0,2221.0,0.0,0.0,0.0,0.0,0.0,593.0,0.0,17.7129859924316,0.5,0.0,0.0,0.0,26.0,0.0,0.0,0.0,19.7530860900879,0.0,0.0,0.0,18.1728401184082,3446.080078125,0.0,0.0,6.0,0.0,0.0,0.0,0.785784542560577,0.0,0.0,0.0,1.89736664295197,0.0,0.0,0.0,6.0,0.0,0.0,27.0,37.0716972351074,0.0,0.0,37.7298355102539,0.0,0.0,924.474060058594,0.0,39.3721618652344,12.0,914.166259765625,0.0,19.3492431640625,38.0450286865234,0.0
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.537457466125488,766.81103515625,5.81239175796509,14.8773059844971,2.0,0.0,719.283264160156,4.4239821434021,0.0833333358168602,447.932495117188,0.0,3.87456035614014,0.0,,0.0,0.0,2.83218264579773,0.0,0.0,2.06467866897583,7.03414583206177,0.462041944265366,1.19622039794922,3.48715615272522,0.25,0.520306885242462,0.75,0.210300281643867,0.16666667163372,0.570295572280884,0.471386075019836,0.0,2.05947661399841,0.0,0.0,2.22573184967041,0.0196418557316065,1.91031968593597,1.56761157512665,4.58496236801147,0.0,0.0,0.91580218076706,0.543842554092407,3.0,0.241511642932892,0.0,0.0851461440324783,54.0,,0.443446218967438,,,-0.215441599488258,35.5299987792969,,1.4851268529892,-0.00253133801743388,0.0,2.15966129302979,0.0,-0.116136096417904,0.0,0.0,,1.0,2.48246502876282,0.0,0.253804117441177,0.0,198.0,0.0,,,1.0,,122.0,0.0,2.7494592666626,0.428571432828903,,0.0,0.0680413842201233,10.0833330154419,7.30836629867554,0.0,0.144337564706802,4.88888883590698,0.0,3.0,,2.49307489395142,352.029998779297,0.0,,,,0.0240562614053488,0.0335307456552982,0.689739942550659,0.0,0.0,,0.40824830532074,0.0,0.0,5.0,0.0,,0.0,16.0,14.3234071731567,0.0,1.65096366405487,13.6604595184326,0.0,1.0,544.865600585938,0.0,16.6604595184326,0.0,602.513793945312,,8.97469139099121,18.3246440887451,0.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.5,998.993408203125,3.25,0.0,0.0,0.5,581.665893554688,4.5,2.25,0.0,0.0,2.25,1.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.80336046218872,6.56038331985474,0.0,3.65168023109436,0.0,2.47959184646606,0.5,3.38643431663513,0.0,0.0,0.0,0.728931486606598,0.0,0.0,0.0,5.55798292160034,3.7193877696991,0.0,2.89285707473755,4.0,2.81159281730652,0.0,0.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,0.292480915784836,0.0,0.0,-0.109680347144604,0.0,0.0,4.5,-0.146240457892418,0.0,1.5,0.0,0.109680347144604,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.0,0.0,0.0,0.0,0.0,0.0,34.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,8.0,0.0,0.0,0.0,1.75,0.0,0.0,0.0,2.22222232818604,7.05999994277954,0.0,0.0,0.0,6.0,0.0,0.0,0.592920899391174,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,54.2765197753906,0.0,0.0,18.7104244232178,0.0,0.0,708.911071777344,0.0,69.986946105957,2.0,771.783020019531,0.0,7.0,78.4147796630859,0.0
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,2.36602544784546,383.960540771484,4.19337558746338,10.5413064956665,2.0,0.394337564706802,298.736053466797,5.12638854980469,2.19337558746338,101.58854675293,0.0,3.37638831138611,1.11602544784546,0.0,0.0,0.0,0.866025388240814,0.0,0.0,0.0,5.53642177581787,1.15130972862244,0.0,2.57668209075928,0.0,0.674115240573883,1.0,0.924515426158905,0.5,0.0,0.282251864671707,0.132423058152199,0.0,0.0,0.0,2.48267984390259,0.295835375785828,0.666666686534882,1.08977091312408,4.32192802429199,0.106775015592575,2.82842707633972,0.267012894153595,0.0,0.0,0.0,1.0,0.0,48.0,0.0,0.504469215869904,0.0,4.0,-0.111231498420238,20.2299995422363,0.0,5.4254264831543,-0.275249153375626,0.0,4.39711427688599,0.0,0.0797630771994591,2.0,0.0,0.0,0.0,3.31976413726807,0.0,0.0544829741120338,1.0,108.0,0.0,0.0,0.0,0.0,0.0,55.0,0.0,0.0,0.5,0.0,0.0,0.0,10.0,0.0,0.0,0.0,2.55999994277954,0.0,0.0,0.0,1.99111115932465,199.050003051758,0.0,0.0,0.0,0.0,0.0,0.0,0.538465738296509,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,15.0,16.7826461791992,0.0,0.0,11.6592321395874,1.41421353816986,0.0,254.938232421875,0.0,22.4910755157471,3.0,276.4599609375,0.0,8.57735061645508,27.04514503479,0.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,3.44887828826904,1959.61437988281,7.03171062469482,27.3246440887451,7.0,0.577350258827209,1870.52038574219,8.38072967529297,0.843189537525177,1646.66882324219,0.0,4.80670404434204,0.235702261328697,,0.0,0.0,3.95738744735718,0.0,0.0,3.03390645980835,11.6019144058228,2.54504346847534,1.39334714412689,5.8783073425293,0.0,3.04190325737,0.5,2.86690592765808,5.04674816131592,0.768928706645966,4.01235008239746,0.5,3.97268962860107,0.0,0.0,6.70864915847778,0.465287566184998,9.26410293579102,2.8702826499939,5.0,0.144337564706802,5.76183605194092,1.92223536968231,1.46375644207001,4.0,0.662971496582031,0.25,0.305070132017136,84.0,0.0,0.0542099289596081,0.0,0.0,-0.022729180753231,20.2299995422363,0.0,4.23766851425171,0.00218277052044868,0.0,6.63111352920532,0.0,-0.00586500903591514,2.0,0.0,,3.0,9.6698064804077,0.0,0.00385320861823857,0.0,392.0,0.0,0.0,,0.0,0.0,154.0,2.0,0.5,0.333333343267441,0.0,0.0,0.0555555559694767,14.0625,5.11154460906982,0.0,0.16666667163372,4.34911251068115,1.41421353816986,2.0,0.0,3.25,1360.01000976562,0.0,0.0,0.0,,0.020833333954215,0.050983615219593,0.824921488761902,0.0,0.0,,0.0,0.0,0.0,3.0,0.0,1.0,0.0,25.0,16.7744693756104,0.0,3.53277564048767,16.3320922851562,3.88393425941467,0.0,1162.05151367188,0.0,26.6641845703125,7.0,1343.06982421875,0.0,12.723614692688,26.3283672332764,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.471404522657394,393.240386962891,3.80453038215637,2.66418385505676,0.0,0.0,277.594329833984,3.23902487754822,0.16666667163372,60.4979057312012,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,4.20382833480835,0.206806227564812,0.333333343267441,2.27456378936768,0.0,0.16243277490139,0.333333343267441,0.129099443554878,0.0,0.0833333358168602,0.137870818376541,0.0,0.0,0.0,0.0,1.48871433734894,0.0166666675359011,0.0,0.881731867790222,4.0,0.0,0.0,0.464163094758987,0.259390205144882,2.0,0.0496903993189335,0.0,0.00555555569007993,36.0,,0.121545106172562,,,-0.0249763056635857,40.4599990844727,,1.13807117938995,-0.0598856881260872,0.0,1.04044008255005,0.0,0.0249763056635857,0.0,0.0,,0.0,1.13807117938995,0.0,-0.000886865018401295,0.0,60.0,0.0,,,0.0,,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,140.020004272461,0.0,,,,0.0277777779847383,0.0248451996594667,0.462202519178391,0.0,0.333333343267441,,0.0,0.0,0.0,6.0,0.0,,0.0,8.0,9.54893779754639,0.0,1.0,8.66418361663818,0.0,0.0,310.432037353516,,11.3283681869507,0.0,331.359985351562,,5.98312759399414,10.1028366088867,0.0
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.915848970413208,1002.55749511719,5.1258978843689,35.3612976074219,0.0,0.0,902.379516601562,4.70683860778809,0.268245965242386,525.154418945312,0.0,3.40286374092102,0.0,,0.0,0.0,3.02167391777039,0.0,0.0,1.35738360881805,6.94705104827881,0.84531706571579,0.740749597549438,3.60151720046997,0.0,1.25614786148071,0.666666686534882,0.445728540420532,0.0,0.235702261328697,1.02566778659821,0.0,0.0,1.0,0.0,2.75966572761536,0.095807135105133,0.0,1.8295065164566,4.45943164825439,0.0,0.0,1.30049479007721,0.474984616041183,3.0,0.240596994757652,0.0,0.0500636547803879,52.0,1.0,0.155389010906219,0.0,,-0.0541837848722935,44.0800018310547,,1.86414384841919,0.0290083233267069,0.0,3.48024153709412,0.0,-0.127295270562172,0.0,0.0,,1.0,3.38205671310425,0.0,0.0755996406078339,0.0,144.0,0.0,0.0,,0.0,0.0,83.0,0.0,2.38110160827637,0.400000005960464,0.0,0.0,0.0680413842201233,9.09090900421143,5.3686580657959,0.0,0.175366476178169,3.59999990463257,0.0,3.0,,1.9753086566925,146.039993286133,0.0,0.0,,,0.0240562614053488,0.0665826052427292,0.827045500278473,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,15.0,27.559965133667,0.0,4.24264049530029,15.4017524719238,0.0,1.0,686.434875488281,0.0,23.8586921691895,0.0,769.510070800781,0.0,8.43072128295898,27.7069778442383,0.0
-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%2C9H2,1.73396909236908,2842.82934570312,12.0585508346558,48.4113464355469,0.0,0.0,3028.8447265625,11.124400138855,0.642802536487579,2482.31469726562,0.0,9.99233055114746,0.0,0.0,0.0,0.0,8.62665748596191,1.0,0.0,7.00285577774048,13.16273021698,1.75835132598877,5.02311611175537,8.03370666503906,0.16666667163372,2.39826345443726,1.0,0.76551628112793,0.0,3.21812272071838,3.01021718978882,0.0,0.0,2.0,0.0,6.25621032714844,0.174305200576782,0.0,4.77203464508057,5.64385604858398,0.0,0.0,3.41888070106506,2.45335483551025,4.0,1.43301689624786,0.0,0.872915267944336,138.0,0.0,0.666153132915497,0.0,0.0,-0.294239223003387,93.0599975585938,2.0,4.78044605255127,0.161400079727173,0.0,8.13694477081299,0.0,-0.280518293380737,0.0,0.0,0.0,2.0,12.0677890777588,0.0,0.245600312948227,2.0,1424.0,0.0,0.0,0.0,0.0,0.0,512.0,0.0,7.91660976409912,0.5,0.0,0.0,0.25738850235939,18.3673477172852,21.7918262481689,0.0,0.587969958782196,7.55264711380005,0.0,8.0,0.0,3.45303201675415,1336.06005859375,0.0,0.0,2.0,0.0,0.089576244354248,0.147198855876923,0.94617259502411,4.0,1.14471423625946,0.0,1.94196712970734,0.0,0.0,10.0,3.0,2.0,0.0,46.0,29.6468143463135,0.0,15.5104522705078,30.6567363739014,0.0,2.0,1623.82202148438,0.0,46.5340423583984,0.0,1957.96643066406,0.0,17.5516777038574,53.306022644043,0.0
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,2.87827062606812,1690.16064453125,8.22198104858398,28.8032245635986,2.0,0.40824830532074,1475.34790039062,8.92741012573242,0.873700141906738,1248.18127441406,0.0,6.22370290756226,0.20412415266037,0.0,0.0,0.0,3.81488442420959,1.0,0.0,3.0507926940918,11.6253547668457,2.33361291885376,1.79766476154327,6.3803915977478,0.0,2.13516902923584,1.0,2.25885272026062,0.5,1.38413953781128,2.20566248893738,0.364507406949997,1.99053585529327,1.0,0.0,6.54668951034546,0.248154699802399,2.00788974761963,3.6277871131897,5.16992521286011,0.0186339002102613,1.41421353816986,1.9515814781189,1.29303812980652,2.0,0.654129087924957,0.142857149243355,0.438279777765274,98.0,0.0,0.428459763526917,0.0,0.0,-0.172083809971809,46.5299987792969,1.0,4.65575790405273,-0.156778424978256,0.0,4.4578537940979,0.20412415266037,0.15294186770916,2.0,0.0,0.0,1.0,5.38220500946045,0.526099443435669,0.00575218442827463,2.0,660.0,0.235702261328697,0.0,0.0,0.0,0.0,292.0,0.0,4.25141477584839,0.5,0.0,0.20412415266037,0.534517824649811,14.4099721908569,8.66465663909912,0.564972102642059,0.611966192722321,4.83555555343628,3.04661583900452,4.0,0.0,3.32179927825928,783.049987792969,0.231455028057098,0.0,1.0,2.0,0.363080412149429,0.332137167453766,0.855293333530426,1.0,0.5,0.0,0.666666686534882,0.0,0.0,5.0,2.0,1.0,0.0,24.0,35.7489128112793,0.0,1.77103018760681,24.2318420410156,2.77290391921997,1.0,1129.82739257812,0.0,45.6188163757324,2.0,1334.72595214844,0.0,13.5520420074463,31.4449653625488,0.0
-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%29,1.0,676.992797851562,5.60906076431274,13.6567354202271,0.0,0.0,593.524169921875,5.1747989654541,0.333333343267441,380.358093261719,0.0,3.64094686508179,0.0,0.0,0.0,0.0,2.47779703140259,0.0,0.0,1.94273996353149,5.89018821716309,0.343054443597794,1.09033453464508,3.04669237136841,0.0,0.319667249917984,1.0,0.220386534929276,0.0,0.542035043239594,0.30288428068161,0.0,0.0,2.0,0.0,2.01837277412415,0.0235702265053988,0.0,1.18732845783234,4.58496236801147,0.0,0.0,0.672928333282471,0.399838238954544,2.0,0.148555740714073,0.0,0.0573924332857132,56.0,0.0,0.504102468490601,0.0,0.0,-0.232951000332832,87.4899978637695,2.0,2.03762817382812,-0.17574118077755,0.0,2.01174688339233,0.0,0.276300132274628,0.0,0.0,0.0,0.0,2.56613421440125,0.0,0.0136987492442131,0.0,197.0,0.0,0.0,0.0,0.0,0.0,112.0,0.0,2.38110160827637,0.5,1.0,0.0,0.0833333358168602,10.0833330154419,5.24148273468018,0.0,0.096225045621395,4.296875,0.0,3.0,0.0,2.77777767181396,157.050003051758,0.0,0.0,0.0,0.0,0.0215165745466948,0.0215165745466948,0.831853210926056,0.0,1.44224953651428,0.0,0.0,0.0,0.0,5.0,0.0,2.0,0.0,15.0,15.4578638076782,0.0,2.94168281555176,13.660737991333,0.0,2.0,478.036590576172,0.0,19.5420475006104,0.0,531.720031738281,0.0,9.13782787322998,18.7084178924561,0.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.538451671600342,1113.91076660156,6.37700986862183,13.9962759017944,0.0,0.0,1015.08331298828,5.32368564605713,0.164266422390938,706.953125,0.0,4.43315410614014,0.0,,0.0,0.0,3.60758376121521,0.0,0.0,2.79330086708069,7.14336585998535,0.491756230592728,1.37313032150269,4.21164083480835,0.0,0.650328814983368,0.75,0.220051839947701,0.0,0.885919213294983,0.685604989528656,0.0,0.0,0.0,0.0,2.88317441940308,0.0426901616156101,0.0,1.9888436794281,4.70043992996216,0.0,0.0,1.3354606628418,0.861140131950378,3.0,0.345625728368759,0.0,0.18893301486969,64.0,,0.0548681356012821,,,-0.0177934914827347,20.2299995422363,,1.44017744064331,-0.00858548190444708,0.0,2.34362530708313,0.0,-0.00100874260533601,0.0,0.0,,2.0,3.05891346931458,0.0,-4.63296273665037e-05,0.0,240.0,0.0,,,0.0,,151.0,0.0,12.4071960449219,0.428571432828903,,0.0,0.185395404696465,9.55102062225342,11.3998241424561,0.0,0.190371423959732,4.48148155212402,0.0,9.0,,2.26843094825745,420.010009765625,0.0,,,,0.0598527938127518,0.0423489958047867,0.726621627807617,0.0,0.0,,0.0,0.0,0.0,10.0,0.0,,0.0,17.0,13.7744693756104,0.0,2.38110160827637,14.3320922851562,0.0,0.0,761.106994628906,0.0,18.6641845703125,0.0,861.534057617188,,9.09601211547852,17.9962768554688,0.0
-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%2C1-5H3,0.696923434734344,956.205322265625,8.67176342010498,27.649845123291,5.0,0.0,994.242980957031,6.46332740783691,0.0,1034.62365722656,0.0,4.25909805297852,0.0,0.0,0.0,0.0,3.62736916542053,6.0,0.0,2.1256582736969,12.4775476455688,0.511507034301758,1.47831320762634,6.82210254669189,1.44224953651428,0.735803067684174,1.0,0.359689563512802,1.35865521430969,0.464615613222122,0.707739114761353,0.0,6.7946605682373,0.0,0.0,3.90169477462769,0.0,2.3751335144043,2.33172631263733,5.16992521286011,0.0,0.0,1.63411009311676,0.88487446308136,0.0,0.591871440410614,0.0,0.156339138746262,72.0,0.0,0.763079643249512,0.0,0.0,-0.528468549251556,40.1599998474121,0.0,1.14638590812683,0.049226138740778,0.0,2.08480620384216,0.0,0.381618171930313,0.0,0.0,0.0,0.0,2.17900776863098,0.0,-0.370739459991455,0.0,707.0,0.0,0.0,0.0,0.0,0.0,263.0,0.0,3.32123494148254,0.5,0.0,0.0,0.0,18.0,4.36449432373047,0.0,0.0,12.055401802063,0.0,0.0,0.0,9.60000038146973,1810.05004882812,0.0,1.0,4.0,0.0,0.0,0.0,0.952231466770172,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,21.4578647613525,0.0,0.25,20.1552925109863,0.0,0.0,808.315673828125,0.0,23.5380439758301,12.0,833.894470214844,0.0,13.8031187057495,23.5422325134277,0.0
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.70412415266037,778.275756835938,5.23638200759888,8.66418361663818,2.0,0.0,660.813903808594,4.43307065963745,0.16666667163372,365.826873779297,0.0,3.41157078742981,0.0,,0.0,0.0,2.26314687728882,0.0,0.0,1.55943465232849,6.87234973907471,0.787289381027222,1.06115663051605,3.78912019729614,0.0,0.635294377803802,0.75,0.481125235557556,0.5,0.582466721534729,0.533577799797058,0.0,2.58640933036804,0.0,0.0,2.93921828269958,0.096225045621395,2.78495335578918,1.73921644687653,4.45943164825439,0.0,0.0,0.959478914737701,0.565067112445831,2.0,0.331733167171478,0.0,0.122605517506599,50.0,0.0,0.13846130669117,,,-0.0564054474234581,17.0699996948242,,1.53323936462402,-0.0115168718621135,0.0,1.58155786991119,0.0,-0.00465531554073095,0.0,0.0,,2.0,1.48758697509766,0.0,-0.00187033414840698,1.0,162.0,0.0,0.0,,1.0,0.0,113.0,0.0,4.88359355926514,0.428571432828903,0.0,0.0,0.0833333358168602,9.09090900421143,8.04132747650146,0.0,0.107038088142872,4.13265323638916,0.0,4.0,,2.5,419.010009765625,0.0,0.0,,,0.0277777779847383,0.0320750139653683,0.81294333934784,1.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,13.0,11.7744693756104,0.0,1.31037068367004,11.3320922851562,0.0,1.0,576.357177734375,0.0,14.3320922851562,2.0,627.252624511719,0.0,8.26758480072021,13.6641836166382,0.0
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.471404522657394,361.222198486328,3.71874403953552,4.66418409347534,3.0,0.0,289.51123046875,2.77106428146362,0.16666667163372,115.820037841797,0.0,2.25930571556091,0.0,0.0,0.0,0.0,0.804737865924835,1.0,0.0,0.16666667163372,5.84740591049194,1.01458752155304,0.0,3.17242455482483,0.0,0.697546303272247,0.666666686534882,0.428152352571487,0.908560276031494,0.0,0.302749425172806,0.0,2.62074136734009,0.0,0.0,2.3807315826416,0.136082768440247,3.53277564048767,1.75616919994354,4.0,0.0,0.0,0.505908012390137,0.0555555559694767,0.0,0.0,0.0,0.0,30.0,0.0,0.130903840065002,0.0,0.0,-0.0452871806919575,17.0699996948242,1.0,1.27614235877991,-0.0154798505827785,0.0,1.13807117938995,0.0,-0.00441589532420039,0.0,0.0,0.0,0.0,0.666666686534882,0.0,-0.000265082897385582,2.0,68.0,0.0,0.0,0.0,1.0,0.0,52.0,0.0,0.333333343267441,0.400000005960464,0.0,0.0,0.0,8.0,2.82842707633972,0.0,0.0,3.9375,0.0,0.0,0.0,2.8125,385.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.659735381603241,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,8.0,8.77446937561035,0.0,1.0,7.33209180831909,0.0,1.0,337.836486816406,0.0,8.33209228515625,3.0,335.172180175781,0.0,6.56891393661499,8.66418361663818,0.0
-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%29,0.741581618785858,1213.06457519531,9.23638248443604,21.9928302764893,2.0,0.0,1165.58325195312,7.34416103363037,0.0833333358168602,1035.12072753906,0.0,5.01911878585815,0.0,,0.0,0.0,3.94392991065979,7.0,0.0,3.0041675567627,12.0618238449097,0.319223135709763,1.78693354129791,7.1980767250061,0.0,0.432943671941757,0.857142865657806,0.22347529232502,0.0769230797886848,1.151740193367,0.463865697383881,0.0,3.61924481391907,1.0,0.0,4.74297046661377,0.0152145158499479,1.23798990249634,2.90296697616577,5.24792766571045,0.0,0.0,1.91042149066925,1.21117663383484,2.0,0.646665751934052,0.0,0.370756596326828,82.0,0.0,0.278708189725876,,,-0.146171599626541,41.8199996948242,,1.15688526630402,-0.0354526564478874,0.0,1.85069835186005,0.0,0.0979612991213799,0.0,0.0,,0.0,2.47696924209595,0.0,-0.0950894504785538,0.0,894.0,0.0,1.0,,0.0,0.0,386.0,0.0,14.6996955871582,0.461538463830948,,0.0,0.0833333358168602,17.0526313781738,7.8262038230896,0.0,0.117851130664349,10.7479343414307,0.0,4.0,,8.0,1594.03002929688,0.0,,,,0.0277777779847383,0.0237628296017647,0.752377510070801,0.0,0.0,,0.200000002980232,0.0,0.0,6.0,6.0,,0.0,21.0,20.9089260101318,0.0,1.65096366405487,20.3286457061768,0.0,1.0,984.041931152344,0.0,24.3803901672363,3.0,1040.23107910156,0.0,13.9244394302368,23.214204788208,0.0
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,135.48616027832,2.41421365737915,6.65267562866211,1.0,0.0,82.0307235717773,1.35355341434479,0.0,32.4839515686035,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,3.0,0.0,0.0,5.08528137207031,0.0,0.0,3.09583687782288,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,1.83553385734558,0.0,0.0,1.04791843891144,3.32192802429199,0.0,0.0,0.694365084171295,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0292395427823067,0.0,0.0,-0.0119648426771164,0.0,0.0,0.0,-0.00245911232195795,0.0,0.0,0.0,-0.000189699014299549,0.0,0.0,1.0,0.0,0.0,0.0,-6.11731093158596e-06,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,149.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.818113803863525,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,48.2580909729004,0.0,0.0,9.6526756286621,0.0,0.0,225.033569335938,0.0,8.65267562866211,2.0,189.21467590332,0.0,4.12132024765015,7.65267562866211,0.0
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.288675129413605,388.178955078125,5.30806064605713,7.66418409347534,1.0,0.0,340.226745605469,3.71630859375,0.0,274.882537841797,0.0,2.49740028381348,0.0,0.0,0.0,1.0,1.30047678947449,5.0,0.0,0.794575989246368,7.13648748397827,0.0680413842201233,0.473461717367172,4.10095357894897,0.0,0.0481125228106976,0.800000011920929,0.0481125228106976,0.111111111938953,0.267537385225296,0.0340206921100616,0.0,3.24871182441711,1.0,0.0,2.4322817325592,0.0,0.534522473812103,1.40887856483459,4.45943164825439,0.0,0.0,0.760525345802307,0.412772625684738,0.0,0.188012078404427,0.0,0.0924824476242065,40.0,0.0,0.272670775651932,0.0,0.0,-0.184270486235619,26.2999992370605,1.0,0.492799282073975,0.0762014463543892,0.0,0.348461717367172,0.0,-0.0233154874294996,0.0,0.0,0.0,0.0,0.246399641036987,0.0,-0.00465518468990922,0.0,206.0,0.0,0.0,0.0,1.0,0.0,137.0,0.0,6.10058832168579,0.444444447755814,0.0,0.0,0.0,11.0,2.00414514541626,0.0,0.0,8.10000038146973,0.0,0.0,0.0,7.90123462677002,566.02001953125,0.0,0.0,1.0,0.0,0.0,0.0,0.790048122406006,0.0,0.0,0.0,0.5,0.0,0.0,1.0,4.0,0.0,0.0,9.0,12.5489377975464,0.0,0.0,10.9962759017944,0.0,2.0,421.639038085938,0.0,11.7707452774048,2.0,403.521545410156,0.0,8.52709770202637,10.3283681869507,0.0
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,2.71746969223022,1233.36328125,5.31227827072144,9.49855613708496,3.0,0.538675129413605,971.455139160156,6.30451250076294,0.433012694120407,555.290466308594,0.16666667163372,3.56389689445496,0.144337564706802,0.0,0.0,0.0,2.26529908180237,4.0,0.0,1.66501092910767,8.56047821044922,2.30213809013367,1.53305554389954,4.88962888717651,0.0,2.44797587394714,1.0,1.85760700702667,0.721124768257141,0.216506347060204,2.4212372303009,0.311004221439362,3.88832259178162,0.0,0.0,5.24967098236084,0.311004221439362,1.19055080413818,3.18002581596375,4.58496236801147,0.0833333358168602,2.68328166007996,2.02128219604492,1.45672941207886,0.0,1.14967703819275,0.25,0.186004236340523,62.0,0.0,0.0502910949289799,0.0,0.0,-0.0120915835723281,52.0400009155273,0.0,3.06898856163025,-0.0113337887451053,0.0,3.36135387420654,0.0,0.00287771923467517,2.0,0.0,0.0,0.0,3.32276844978333,0.0,0.000572712568100542,3.0,192.0,0.0,0.0,0.0,0.0,0.0,110.0,0.0,3.30192732810974,0.5,0.0,0.0,0.0721687823534012,10.0833330154419,2.82842707633972,0.0,0.180421963334084,3.04709148406982,4.29827976226807,0.0,0.0,2.77777767181396,1024.02001953125,0.0,0.0,0.0,0.0,0.0721687823534012,0.149919837713242,0.786758959293365,1.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,15.0,12.7199764251709,0.0,0.0,12.3323707580566,1.15470051765442,0.0,786.697631835938,2.0,19.9971122741699,3.0,882.97705078125,0.0,9.40577697753906,15.664740562439,0.0
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.98559856414795,1002.00207519531,7.23718357086182,13.8277540206909,0.0,0.0,862.959045410156,6.48749780654907,0.0,596.886108398438,0.0,4.93752384185791,0.0,,0.0,0.0,3.60103964805603,0.0,0.0,3.21497464179993,7.7829794883728,0.370654821395874,1.65425360202789,4.42894697189331,0.0,0.395798534154892,1.0,0.262070924043655,0.0,1.06531405448914,0.420812040567398,0.0,0.0,0.0,0.0,3.0099024772644,0.0,0.0,1.8629777431488,4.90689039230347,0.0,0.0,1.14135885238647,0.761250734329224,4.0,0.276286244392395,0.0,0.143097996711731,74.0,0.0,0.244632333517075,0.0,2.0,-0.0863670408725739,9.22999954223633,0.0,1.62954914569855,-0.0182252880185843,0.0,1.96420383453369,0.0,-0.019428139552474,0.0,0.0,,0.0,2.76322031021118,0.0,-0.111233666539192,0.0,404.0,0.0,0.0,,0.0,0.0,240.0,0.0,8.69190216064453,0.5,0.0,0.0,0.16666667163372,11.484375,12.3619976043701,0.0,0.284517794847488,5.36507940292358,0.0,8.0,0.0,3.5,366.029998779297,0.0,0.0,1.0,,0.0555555559694767,0.0436784885823727,0.754663228988647,0.0,0.0,,0.0,0.0,0.0,12.0,0.0,0.0,0.0,18.0,18.7785568237305,0.0,1.53261888027191,17.8277549743652,0.0,0.0,700.469360351562,0.0,24.6555080413818,0.0,785.176208496094,0.0,10.6733617782593,21.6555080413818,0.0
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,123.370758056641,2.91421365737915,2.33209204673767,1.0,0.0,83.2615280151367,1.70710682868958,0.0,45.4917640686035,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,3.0,0.0,0.25,4.1069188117981,0.0,0.0,2.35105729103088,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.80720400810242,0.0,0.0,1.30889523029327,0.0,0.0,0.675528645515442,3.58496260643005,0.0,0.0,0.287457466125488,0.0833333358168602,0.0,0.0,0.0,0.0,18.0,0.0,0.132066652178764,0.0,0.0,-0.0442661456763744,17.0699996948242,1.0,0.0,-0.0192883852869272,0.0,0.0,0.0,-0.00233783689327538,0.0,0.0,0.0,0.0,0.0,0.0,-0.000136941438540816,0.0,35.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,3.96540641784668,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,195.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.954895555973053,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,3.0,6.77446889877319,0.0,0.0,5.33209180831909,0.0,1.0,178.732498168945,0.0,4.33209180831909,1.0,157.791107177734,0.0,4.8284273147583,3.33209204673767,0.0
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.909242510795593,809.54248046875,6.14706563949585,17.6532287597656,1.0,0.0,750.838500976562,5.35290861129761,0.232307806611061,511.282897949219,0.0,3.91988563537598,0.0,,0.0,0.0,3.04739737510681,1.0,0.333333343267441,2.15503549575806,7.18846654891968,0.454575330018997,1.20045137405396,3.8153703212738,0.0,0.509370684623718,0.75,0.253192245960236,0.0,0.754487633705139,0.484732776880264,0.0,1.33748066425323,0.0,0.0,2.41074442863464,0.0322748608887196,0.669432938098907,1.50960218906403,4.70043992996216,0.0,0.0,0.938047885894775,0.542672276496887,3.0,0.23803748190403,0.0,0.114446640014648,60.0,0.0,0.22432616353035,,,-0.058200765401125,69.3899993896484,,1.88713550567627,-0.0277833975851536,0.0,2.71081566810608,0.0,-0.072716124355793,0.0,0.0,,0.0,3.3209023475647,0.0,-0.0327961854636669,0.0,250.0,0.0,,,0.0,0.0,141.0,0.0,2.44948983192444,0.428571432828903,,0.0,0.0680413842201233,11.0769233703613,6.39105892181396,0.0,0.155437618494034,5.02422142028809,0.0,3.0,,3.0,373.049987792969,0.0,,,,0.0240562614053488,0.0344681032001972,0.935338020324707,0.0,0.5,,0.400000005960464,0.0,0.0,6.0,0.0,,0.0,17.0,16.0433826446533,0.0,1.65096366405487,15.1034860610962,0.0,0.0,569.604309082031,1.0,20.0996704101562,2.0,631.015258789062,,9.8449354171753,20.0172805786133,0.0
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,524.813903808594,4.91421365737915,9.33957004547119,2.0,0.0,449.368469238281,3.12132024765015,0.0,381.743591308594,0.0,1.95710682868958,0.0,0.0,0.0,0.0,1.20710682868958,6.0,0.0,0.728553414344788,8.69213008880615,0.0,0.426776707172394,6.68154048919678,0.0,0.0,0.800000011920929,0.0,0.111111111938953,0.239276692271233,0.0,0.0,2.89807415008545,0.0,0.0,4.371009349823,0.0,0.0,2.84077024459839,4.32192802429199,0.0,0.0,1.83195126056671,1.17038512229919,0.0,0.739198923110962,0.0,0.493686228990555,34.0,0.0,0.0553007423877716,0.0,0.0,-0.0339591838419437,50.5999984741211,0.0,0.0,0.00485041877254844,0.0,0.0,0.0,0.0015949261141941,0.0,0.0,0.0,0.0,0.0,0.0,0.00121087522711605,0.0,165.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,7.47342491149902,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,639.02001953125,0.0,0.0,0.0,0.0,0.0,0.0,0.683770179748535,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,7.0,22.2555065155029,0.0,0.0,15.6791410446167,0.0,0.0,636.993957519531,0.0,11.3395700454712,2.0,587.43359375,0.0,7.65685415267944,10.3395700454712,0.0
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,80.8474044799805,1.91421353816986,0.0,1.0,0.0,32.1213531494141,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.37817478179932,0.0,0.0,2.59583687782288,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,1.48198056221008,0.0,0.0,0.981980502605438,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0292397048324347,0.0,0.0,-0.0119639169424772,0.0,0.0,0.0,-0.00245509226806462,0.0,0.0,0.0,-0.00020084239076823,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,88.0100021362305,0.0,0.0,0.0,0.0,0.0,0.0,0.435103386640549,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,47.2580909729004,0.0,0.0,8.65267562866211,0.0,0.0,167.500930786133,0.0,7.65267562866211,2.0,132.469711303711,0.0,3.41421365737915,6.65267562866211,0.0
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,257.709838867188,3.0,0.0,0.0,0.0,128.854919433594,2.12132024765015,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,1.06066012382507,6.0,0.0,0.75,4.24264049530029,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,1.5,3.58496260643005,0.0,0.0,1.06066012382507,0.75,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,9.1254653930664,0.0,0.0,0.0,0.125,4.16666650772095,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,1.33333337306976,294.0,0.0,0.0,0.0,0.0,0.125,0.0,0.299616307020187,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,3.0,6.0,0.0,0.0,6.0,0.0,0.0,257.709838867188,0.0,6.0,0.0,257.709838867188,0.0,4.24264049530029,3.0,0.0
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,36.895450592041,1.91421353816986,0.0,1.0,0.0,14.7974395751953,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.65432047843933,0.0,0.0,1.28426694869995,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.511667251586914,0.0,0.0,0.15811388194561,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0985156670212746,0.0,0.0,-0.0160895828157663,23.7900009155273,0.0,0.0,-0.0282708369195461,0.0,0.0,0.0,-0.00489741191267967,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,52.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.718672454357147,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,1.0,4.35998821258545,1.0,0.0,3.16618514060974,0.0,0.0,77.4922561645508,0.0,2.16618514060974,1.0,60.7300796508789,1.0,3.41421365737915,1.16618525981903,0.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.471404522657394,449.601135253906,3.80453038215637,4.28382921218872,0.0,0.0,317.459136962891,3.23902487754822,0.16666667163372,69.1072845458984,0.0,2.54033637046814,0.0,0.0,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,4.76037120819092,0.342407494783401,0.333333343267441,2.47770094871521,0.0,0.256613433361053,0.333333343267441,0.191322863101959,0.0,0.0833333358168602,0.217172205448151,0.0,0.0,0.0,0.0,1.67135083675385,0.0327326841652393,0.0,1.0306168794632,4.0,0.0,0.0,0.496889412403107,0.268360584974289,2.0,0.0680400133132935,0.0,0.0109108947217464,36.0,0.0,0.174045920372009,0.0,0.0,-0.0772964432835579,33.1199989318848,0.0,1.13807117938995,-0.0458218418061733,0.0,1.04044008255005,0.0,0.0573931410908699,0.0,0.0,0.0,0.0,1.13807117938995,0.0,-0.0212978087365627,0.0,60.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,2.38110160827637,0.25,1.0,0.0,0.0833333358168602,6.125,2.94168281555176,0.0,0.16666667163372,2.51999998092651,0.0,3.0,0.0,1.48760330677032,88.0299987792969,0.0,0.0,0.0,1.0,0.0215165745466948,0.0340200066566467,0.464667469263077,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,8.0,16.8472099304199,0.0,1.0,10.6161994934082,0.0,2.0,354.185516357422,0.0,15.3905649185181,0.0,378.327575683594,0.0,5.98312759399414,15.8872041702271,0.0
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.814458549022675,1105.91613769531,6.68507051467896,17.660737991333,3.0,0.0,1074.99365234375,5.46755027770996,0.19245009124279,832.702331542969,0.0,4.51285171508789,0.0,,0.0,0.0,3.37571668624878,2.0,0.0,2.05620241165161,9.07907676696777,0.783032476902008,1.07868075370789,5.04576730728149,0.0,0.987431168556213,0.75,0.407446950674057,0.516459047794342,0.656120359897614,0.900614023208618,0.0,4.86080026626587,1.0,0.0,3.34692239761353,0.0380362905561924,2.63993310928345,2.315678358078,4.80735492706299,0.0,0.0,1.4714879989624,0.730466902256012,2.0,0.349321097135544,0.0,0.177195966243744,64.0,0.0,0.196656435728073,0.0,,-0.136885419487953,20.3099994659424,1.0,1.98831474781036,0.0705021992325783,0.0,2.9260528087616,0.0,-0.0294865146279335,0.0,0.0,,2.0,3.41326022148132,0.0,0.00964931026101112,0.0,307.0,0.0,0.0,,0.0,0.0,153.0,0.0,5.08756160736084,0.428571432828903,0.0,0.0,0.0833333358168602,12.0714282989502,8.1523790359497,0.0,0.131445854902267,5.77777767181396,0.0,4.0,,3.27272725105286,779.02001953125,0.0,1.0,,,0.0277777779847383,0.0416666679084301,0.706647098064423,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,0.0,0.0,19.0,15.1344566345215,0.0,1.65096366405487,14.8306474685669,0.0,1.0,797.337768554688,0.0,19.3841133117676,5.0,874.696411132812,0.0,10.5520420074463,20.660737991333,0.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,1.56066012382507,230.946090698242,2.56066012382507,0.0,4.0,0.353553384542465,79.263427734375,2.91421365737915,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.90824842453003,0.61237245798111,0.0,2.11237239837646,0.0,0.20412415266037,0.5,1.11237239837646,2.44948983192444,0.0,0.0,0.20412415266037,0.0,0.0,0.0,2.31649661064148,0.0,0.0,0.61237245798111,3.58496260643005,0.0,3.36358571052551,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.168171614408493,0.0,0.0,-0.0867317318916321,9.22999954223633,0.0,1.06066012382507,-0.0128095149993896,0.0,0.353553384542465,0.0,0.0154554387554526,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,28.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.63265311717987,0.0,0.0,0.0,5.33333349227905,259.010009765625,0.0,0.0,1.0,0.0,0.0,0.0,0.608366429805756,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,6.77446889877319,0.0,0.0,5.66418409347534,0.0,0.0,208.438781738281,0.0,7.99627590179443,3.0,198.32487487793,0.0,5.207106590271,3.0,0.0
-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-,0.696923434734344,1033.84521484375,7.34333658218384,12.3292036056519,0.0,0.0,872.560852050781,6.20728397369385,0.0,586.196228027344,0.0,4.84333658218384,0.0,,0.0,0.0,3.56500959396362,0.0,0.0,2.99202513694763,8.03779315948486,0.32486554980278,1.54319143295288,4.60287141799927,0.0,0.320605665445328,1.0,0.223606795072556,0.0,0.90241128206253,0.31369560956955,0.0,0.0,0.0,0.0,3.05194687843323,0.0,0.0,1.88684296607971,4.90689039230347,0.0,0.0,1.129429936409,0.733363449573517,3.0,0.247645229101181,0.0,0.115817748010159,72.0,0.0,0.122532144188881,,,-0.0151886167004704,44.9500007629395,,1.2742737531662,-0.0406317636370659,1.0,1.52986979484558,0.0,-0.00580787239596248,0.0,0.0,,0.0,1.92463731765747,0.0,-0.0391524136066437,0.0,420.0,0.0,2.0,,0.0,0.0,246.0,0.0,10.268575668335,0.5,,0.0,0.185395404696465,11.484375,9.12838077545166,0.0,0.214427679777145,5.91499996185303,0.0,9.0,,3.81096410751343,466.029998779297,0.0,,,,0.0598527938127518,0.0391895808279514,0.961654782295227,0.0,0.0,,0.0,0.0,0.0,12.0,0.0,,0.0,17.0,16.4944458007812,0.0,0.793700516223907,17.024450302124,0.0,0.0,764.685791015625,0.0,21.6612949371338,0.0,841.208984375,0.0,10.5102252960205,18.9936656951904,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.288675129413605,249.004043579102,2.80806040763855,8.71275329589844,0.0,0.0,155.134475708008,1.92166829109192,0.0,31.1350059509277,0.0,1.39384686946869,0.0,0.0,0.0,1.0,0.288675129413605,2.0,0.0,0.0,4.88910722732544,0.400891870260239,0.0,2.66422772407532,0.0,0.227284327149391,1.0,0.176776692271233,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.55178368091583,0.0,1.0,1.13389337062836,3.58496260643005,0.0,0.0,0.321428567171097,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0975742936134338,0.0,0.0,-0.048042967915535,0.0,0.0,0.577350258827209,0.0221733059734106,0.0,0.288675129413605,0.0,-0.0470553115010262,0.0,0.0,0.0,1.0,0.0,0.0,0.0241378266364336,0.0,31.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.5,0.5,0.0,0.0,0.0,6.0,2.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,91.0199966430664,0.0,0.0,0.0,2.0,0.0,0.0,0.693244993686676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,21.4255065917969,0.0,0.0,8.90347480773926,0.0,1.0,290.575775146484,0.0,8.90347480773926,2.0,268.065887451172,0.0,4.99156379699707,11.8069496154785,0.0
-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%2C1-4H3,1.61782073974609,1486.51208496094,8.91836261749268,44.8924179077148,4.0,0.176776692271233,1519.185546875,7.3774790763855,0.117851130664349,1433.15270996094,0.0,5.4974422454834,0.0,1.0,0.0,0.0,3.507000207901,3.0,0.0,2.22840571403503,13.9392910003662,4.71259880065918,1.44038736820221,9.76392078399658,1.31556057929993,5.73584890365601,0.800000011920929,2.54792833328247,0.793700516223907,0.83536410331726,5.20302581787109,0.335410207509995,2.58456468582153,2.0,0.0,9.78234958648682,0.0416666679084301,2.60027813911438,7.77814102172852,5.24792766571045,0.0,0.0,4.95241498947144,3.24008440971375,0.0,1.84157657623291,0.0,0.96600329875946,82.0,0.0,0.866661727428436,0.0,0.0,-0.566419005393982,138.259994506836,2.0,3.07915759086609,0.359758257865906,0.0,3.79847741127014,0.0,-0.214574784040451,0.0,0.0,0.0,0.0,4.12832593917847,0.0,-0.477301210165024,0.0,738.0,0.0,0.0,1.0,0.0,0.0,251.0,0.0,0.685006737709045,0.444444447755814,0.0,0.0,0.0,19.0,3.79021191596985,0.0,0.0,9.83364868164062,0.0,0.0,0.0,7.37279987335205,1027.08996582031,0.0,0.0,4.0,0.0,0.0,0.0,0.910636842250824,1.0,0.200000002980232,1.0,1.92224907875061,0.0,0.0,0.0,2.0,0.0,0.0,25.0,41.552734375,0.0,1.65096366405487,38.9669189453125,0.0,2.0,1081.07934570312,0.0,51.7453994750977,4.0,1187.5966796875,0.0,14.8889055252075,46.610107421875,0.0
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.81649661064148,1242.92724609375,4.89897966384888,3.0,0.0,0.0,849.596374511719,4.87831497192383,0.0,195.138717651367,0.0,4.0,0.0,0.0,0.0,0.0,3.98312759399414,6.0,0.0,3.26598644256592,6.55204153060913,1.41421353816986,2.20345520973206,4.89897966384888,0.0,2.81649661064148,0.333333343267441,0.81649661064148,0.0,1.33333337306976,3.81765508651733,0.0,0.0,0.0,0.0,4.87831497192383,0.0,0.0,4.0,4.32192802429199,0.0,0.0,3.98312759399414,3.26598644256592,0.0,2.20345520973206,0.0,1.33333337306976,60.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,2.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,3.81765508651733,0.0,0.0,4.0,96.0,0.0,0.0,0.0,0.0,0.0,84.0,0.0,6.52912902832031,0.25,0.0,0.0,0.272165536880493,5.625,13.856406211853,0.0,0.577350258827209,1.77777779102325,0.0,0.0,0.0,0.777777791023254,694.0,0.0,0.0,0.0,0.0,0.272165536880493,0.577350258827209,0.268679767847061,4.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,12.0,10.0,0.0,3.0,12.0,0.0,0.0,698.525695800781,0.0,18.0,0.0,849.596374511719,0.0,6.55204153060913,12.0,0.0
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,308.104827880859,4.91421365737915,6.33237028121948,0.0,0.0,262.674133300781,3.12132024765015,0.0,212.838973999023,0.111111111938953,1.95710682868958,0.0,0.0,0.0,0.0,1.20710682868958,6.0,0.0,0.728553414344788,6.1370677947998,0.0,0.426776707172394,3.65432047843933,0.0,0.0,0.800000011920929,0.0,0.0,0.239276692271233,0.0,0.0,0.0,0.0,0.0,2.2304413318634,0.0,0.0,1.32716023921967,4.32192802429199,0.0,0.0,0.761667251586914,0.41358008980751,0.0,0.204056948423386,0.0,0.0871516987681389,34.0,0.0,0.196927860379219,0.0,0.0,-0.032428715378046,47.5800018310547,0.0,0.0,-0.0564901493489742,0.0,0.0,0.0,-0.00824443250894547,0.0,0.0,0.0,0.0,0.0,0.0,0.00375056429766119,0.0,165.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,11.2405834197998,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,351.019989013672,0.0,0.0,0.0,0.0,0.0,0.0,0.81193345785141,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,2.0,7.0,10.7199764251709,2.0,0.0,9.33237075805664,0.0,0.0,358.535797119141,0.0,8.33237075805664,0.0,341.387145996094,2.0,7.65685415267944,7.33237028121948,0.0
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.993793487548828,961.0703125,5.10906076431274,27.164134979248,1.0,0.0,830.575073242188,4.80337953567505,0.232307806611061,471.058563232422,0.0,3.35415959358215,0.0,,0.0,0.0,2.6792049407959,0.0,0.0,1.46274888515472,7.40808582305908,0.838507831096649,1.04373681545258,3.82605147361755,0.0,1.12839567661285,1.0,0.526876509189606,0.0,0.196418553590775,0.993425488471985,0.0,0.825481832027435,1.0,0.0,3.02399039268494,0.0767083391547203,1.70914804935455,1.85823261737823,4.45943164825439,0.0,0.0,1.31655657291412,0.583172500133514,3.0,0.374105483293533,0.0,0.0475158058106899,52.0,0.0,0.177293866872787,,,-0.0383771881461143,17.0699996948242,,1.83847367763519,-0.0222157519310713,0.0,2.72335362434387,0.0,-0.0529356710612774,0.0,0.0,,1.0,2.77096581459045,0.0,0.0392295382916927,0.0,150.0,0.0,0.0,,0.0,0.0,95.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0680413842201233,9.09090900421143,6.83080291748047,0.0,0.175366476178169,3.59999990463257,0.0,3.0,,2.21453285217285,179.029998779297,0.0,0.0,,,0.0240562614053488,0.0665826052427292,0.845437586307526,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,14.0,27.1999759674072,0.0,3.14734530448914,15.2355670928955,0.0,0.0,671.4677734375,0.0,23.471134185791,1.0,745.075927734375,0.0,8.43072128295898,24.4228706359863,0.0
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.40824830532074,204.05598449707,3.27005553245544,3.33209204673767,2.0,0.0,136.50715637207,2.53607535362244,0.0,89.5338745117188,0.0,1.13502776622772,0.0,0.0,0.0,0.0,0.61237245798111,3.0,0.0,0.40824830532074,5.02956867218018,0.102062076330185,0.0,2.76478433609009,0.0,0.0721687823534012,0.666666686534882,0.144337564706802,0.200000002980232,0.0,0.0721687823534012,0.0,2.62074136734009,1.0,0.0,1.80556845664978,0.0,1.0,0.882392168045044,3.80735492706299,0.0,0.0,0.425722181797028,0.248945474624634,0.0,0.0,0.0,0.0,24.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.035192534327507,0.0,0.20412415266037,0.0,-0.00172984669916332,0.0,0.0,0.0,0.0,0.20412415266037,0.0,-0.000106045532447752,0.0,52.0,0.0,0.0,0.0,0.0,0.0,47.0,0.0,2.38110160827637,0.400000005960464,0.0,0.0,0.0,7.0,1.65096366405487,0.0,0.0,4.16666650772095,0.0,0.0,0.0,6.0,282.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.95544958114624,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,4.0,7.77446889877319,0.0,0.0,6.33209180831909,0.0,0.0,240.251922607422,0.0,6.66418409347534,2.0,221.124282836914,0.0,5.69867038726807,4.33209180831909,0.0
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.40824830532074,995.543273925781,6.44948959350586,10.3323707580566,0.0,0.0,833.965148925781,5.24377393722534,0.0,588.9658203125,0.0,4.11615657806396,0.0,,0.0,0.0,3.31708836555481,0.0,0.0,2.63299322128296,7.27350282669067,0.27578341960907,1.23148417472839,4.32136726379395,0.0,0.359116762876511,1.0,0.16666667163372,0.0,0.833333313465118,0.364411175251007,0.0,0.0,0.0,0.0,2.85705089569092,0.0,0.0,1.83625328540802,4.70043992996216,0.0,0.0,1.20963907241821,0.78468644618988,2.0,0.286372244358063,0.0,0.160375073552132,62.0,0.0,0.0349450334906578,,,-0.0157572962343693,12.0299997329712,,0.813052535057068,-0.00495727034285665,0.0,1.27903914451599,0.0,0.00224458891898394,0.0,0.0,,0.0,1.57908487319946,0.0,0.000875008758157492,0.0,264.0,0.0,0.0,,0.0,1.0,174.0,0.0,13.9952611923218,0.5,0.0,0.0,0.20412415266037,9.55102062225342,8.07939052581787,0.0,0.144337564706802,5.02422142028809,0.0,10.0,,3.0,469.010009765625,0.0,0.0,,,0.0641500279307365,0.0320750139653683,0.840761065483093,0.0,0.0,,0.0,0.0,0.0,12.0,0.0,,0.0,14.0,13.3599882125854,0.0,0.5,14.3323707580566,0.0,0.0,739.75537109375,0.0,17.6647415161133,0.0,814.43408203125,0.0,8.93287467956543,14.664740562439,0.0
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.952529728412628,774.794738769531,4.60906076431274,7.33209180831909,3.0,0.0,652.351623535156,4.39026069641113,0.272165536880493,303.747253417969,0.0,3.34344482421875,0.0,,0.0,0.0,2.35571956634521,0.0,0.0,1.30466866493225,6.6019139289856,0.760794341564178,0.69780433177948,3.3783073425293,0.0,1.05508720874786,0.666666686534882,0.511243522167206,0.75,0.111111111938953,0.97766613960266,0.0,2.38110160827637,0.0,0.0,2.74732422828674,0.0645497217774391,5.4989185333252,1.63539826869965,4.32192802429199,0.0,0.0,1.17240214347839,0.454488426446915,4.0,0.257469356060028,0.0,0.0186339002102613,48.0,0.0,0.0554654262959957,,,-0.0229606665670872,20.2299995422363,,2.00613451004028,0.00449051754549146,0.0,2.69851565361023,0.0,-0.0141614200547338,0.0,0.0,,3.0,3.27736973762512,0.0,0.0108567327260971,0.0,110.0,0.0,,,0.0,0.0,76.0,0.0,0.5,0.400000005960464,,0.0,0.0555555559694767,8.10000038146973,5.11154460906982,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.75,394.010009765625,0.0,,,,0.020833333954215,0.0718169510364532,0.511587560176849,0.0,0.0,,0.0,0.0,0.0,3.0,0.0,,0.0,13.0,10.7744693756104,0.0,3.53277564048767,10.3320922851562,0.0,0.0,536.335998535156,0.0,14.6641836166382,3.0,590.284484863281,,7.72361469268799,14.3283681869507,0.0
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.926776707172394,1127.88452148438,6.6819806098938,32.2320251464844,3.0,0.176776692271233,1077.31469726562,5.12132024765015,0.0,950.176452636719,0.0,3.3409903049469,0.0,1.0,0.0,0.0,2.56066012382507,5.0,0.0,1.24371838569641,12.3679056167603,3.29203581809998,0.728553414344788,10.1785268783569,0.5,4.97582483291626,0.800000011920929,2.19089031219482,0.381571412086487,0.426776707172394,4.23374700546265,0.335410207509995,3.74262523651123,0.0,0.0,10.1363344192505,0.0,0.0,7.97686815261841,4.80735492706299,0.0,0.0,6.64284229278564,4.66457080841064,0.0,3.33097386360168,0.0,2.44410824775696,56.0,0.0,0.323851048946381,0.0,0.0,-0.247291162610054,110.959999084473,0.0,1.43566012382507,0.179173097014427,0.0,2.31066012382507,0.0,-0.112907931208611,0.0,0.0,0.0,0.0,1.73299515247345,0.0,-0.0558276250958443,0.0,356.0,0.0,0.0,1.0,0.0,0.0,180.0,0.0,2.70865225791931,0.444444447755814,0.0,0.0,0.0,14.0,0.0,0.0,0.0,8.31999969482422,0.0,0.0,0.0,7.03999996185303,842.059997558594,0.0,0.0,2.0,0.0,0.0,0.0,0.867984473705292,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,39.5826110839844,0.0,0.0,35.3139381408691,0.0,0.0,974.154479980469,0.0,42.5378799438477,8.0,1006.76617431641,0.0,10.8639612197876,35.5415649414062,0.0
-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%2Fs1,0.538451671600342,1163.80651855469,6.37700986862183,13.9962759017944,0.0,0.0,1059.57580566406,5.32368564605713,0.164266422390938,736.548522949219,0.0,4.43315410614014,0.0,0.0,0.0,0.0,3.60758376121521,4.0,0.0,2.79330086708069,7.81709241867065,0.791937947273254,1.37313032150269,5.10738754272461,0.0,1.15334379673004,0.75,0.319485425949097,0.0,0.885919213294983,1.3539696931839,0.0,0.0,0.0,0.0,3.86898136138916,0.0765515118837357,0.0,2.95720601081848,4.70043992996216,0.0,0.0,2.20034623146057,1.58622527122498,1.0,0.681880831718445,0.0,0.396014004945755,64.0,0.0,0.0787063166499138,0.0,0.0,-0.021764824166894,20.2299995422363,0.0,1.44017744064331,-0.0196638964116573,0.0,2.34362530708313,0.0,0.00064987363293767,0.0,0.0,0.0,1.0,3.05891346931458,0.0,0.00132326711900532,1.0,240.0,0.0,0.0,0.0,0.0,0.0,151.0,0.0,12.4071960449219,0.428571432828903,0.0,0.0,0.185395404696465,9.55102062225342,11.3998241424561,0.0,0.190371423959732,4.48148155212402,0.0,5.0,0.0,2.26843094825745,744.010009765625,0.0,0.0,0.0,0.0,0.115408346056938,0.0974529832601547,0.725555837154388,2.0,0.0,0.0,0.0,0.0,0.0,5.0,5.0,1.0,0.0,17.0,13.7744693756104,0.0,2.38110160827637,14.3320922851562,0.0,0.0,794.780578613281,0.0,18.6641845703125,0.0,900.232055664062,0.0,9.09601211547852,17.9962768554688,0.0
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.20412415266037,417.742858886719,4.84606504440308,9.0,0.0,0.0,381.503784179688,3.23205089569092,0.0,309.803619384766,0.0,2.09077024459839,0.0,0.0,0.0,0.0,1.65775752067566,3.0,0.0,0.866025388240814,5.80058479309082,0.237170830368996,0.433012694120407,2.87536883354187,0.0,0.255516052246094,1.0,0.15811388194561,0.5,0.0,0.136930644512177,0.0,5.90777826309204,0.0,3.0,1.75753450393677,0.0,0.0,0.944681644439697,4.32192802429199,0.0,0.0,0.55500340461731,0.193649172782898,0.0,0.0559016987681389,0.0,0.0,36.0,0.0,0.137965649366379,0.0,0.0,-0.134289294481277,3.24000000953674,0.0,0.433012694120407,0.106705017387867,0.0,0.739198923110962,0.0,-0.0455887913703918,0.0,0.0,0.0,0.0,0.61237245798111,0.0,-0.000863379798829556,0.0,138.0,0.0,0.0,0.0,0.0,0.0,81.0,0.0,6.37712240219116,0.5,0.0,0.0,0.0,10.0,0.0,0.0,0.0,7.11111116409302,0.0,0.0,0.0,5.53086423873901,234.009994506836,0.0,1.0,0.0,0.0,0.0,0.0,0.98052477836609,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,3.0,9.0,10.3599882125854,3.0,0.0,9.49855613708496,0.0,0.0,405.862365722656,0.0,9.49855613708496,3.0,402.781585693359,0.0,7.81999111175537,9.49855613708496,0.0
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,123.331535339355,2.91421365737915,2.33209204673767,1.0,0.0,85.7261734008789,1.70710682868958,0.0,49.2192535400391,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,3.0,0.0,0.25,4.0685338973999,0.0,0.0,2.2304413318634,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.0,0.0,1.07716023921967,0.0,0.0,0.538580119609833,3.58496260643005,0.0,0.0,0.255833625793457,0.079056940972805,0.0,0.0,0.0,0.0,18.0,0.0,0.158862069249153,0.0,0.0,-0.0632346495985985,32.2599983215332,0.0,0.0,-0.0640473663806915,0.0,0.0,0.0,0.0677055940032005,0.0,0.0,0.0,0.0,0.0,0.0,-0.0153458695858717,0.0,35.0,0.0,0.0,0.0,0.0,1.0,38.0,0.0,1.65096366405487,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,226.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.96907901763916,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,7.13445711135864,0.0,0.0,5.66446256637573,0.0,0.0,178.663284301758,0.0,4.66446256637573,4.0,157.189636230469,0.0,4.8284273147583,3.55346608161926,0.0
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,160.094619750977,2.91421365737915,2.0,2.0,0.0,112.805770874023,1.70710682868958,0.0,66.7220077514648,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.25,4.30940103530884,0.0,0.0,2.15470051765442,0.0,0.0,0.666666686534882,0.0,0.200000002980232,0.0,0.0,0.0,3.61440801620483,0.0,0.0,1.05156683921814,0.0,0.0,0.496011286973953,3.58496260643005,0.0,0.0,0.222222223877907,0.111111111938953,0.0,0.0,0.0,0.0,18.0,0.0,0.00322314188815653,0.0,0.0,-0.0013001092011109,0.0,0.0,0.0,-4.49999570264481e-05,0.0,0.0,0.0,0.00037234285264276,0.0,0.0,0.0,0.0,0.0,0.0,-0.00156657095067203,0.0,35.0,0.0,0.0,0.0,4.0,0.0,38.0,0.0,3.96540641784668,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,195.0,0.0,0.0,0.0,0.0,0.0,0.0,0.623282968997955,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,6.0,0.0,0.0,5.0,0.0,0.0,230.989303588867,0.0,4.0,2.0,201.844818115234,0.0,4.8284273147583,3.0,0.0
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,3.12132024765015,1181.5283203125,4.207106590271,6.0,6.0,0.70710676908493,682.0400390625,5.62132024765015,0.0,544.869812011719,0.0,1.625,0.0,0.0,0.0,0.0,0.75,0.0,0.0,1.125,9.11999607086182,3.37078642845154,0.0,5.18359327316284,0.0,2.80898880958557,0.666666686534882,4.17999362945557,4.32809972763062,0.0,5.61797761917114,1.05999791622162,0.0,0.0,0.0,7.30358934402466,0.0,0.0,3.6516854763031,4.32192802429199,0.0,6.0,1.68539321422577,2.52809000015259,0.0,0.0,0.333333343267441,0.0,46.0,0.0,0.0196872893720865,0.0,0.0,0.00226076738908887,50.5999984741211,0.0,1.5,-0.0132690677419305,0.0,1.25,0.0,-0.00348744099028409,2.0,0.0,0.0,0.0,2.5,0.0,0.00342542259022593,2.0,127.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,10.0,0.0,0.0,0.0,2.93877553939819,0.0,0.0,0.0,9.14285755157471,639.02001953125,0.0,0.0,0.0,0.0,0.0,0.0,0.833685100078583,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,22.2555065155029,0.0,0.0,18.4673233032227,0.0,0.0,909.141418457031,0.0,27.3582820892334,6.0,954.89501953125,0.0,8.41421318054199,17.0187110900879,0.0
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,1.08377695083618,1552.82861328125,8.18587207794189,25.4959201812744,0.0,0.0,1411.50964355469,7.17625284194946,0.16666667163372,1025.44458007812,0.0,5.84220790863037,0.0,,0.0,0.0,4.33170986175537,0.0,0.0,3.44466972351074,10.203085899353,1.09406077861786,2.07976794242859,5.62592029571533,0.0,1.00937259197235,1.0,0.559634625911713,0.0,1.35886800289154,1.07637071609497,0.0,0.0,0.0,0.0,4.18271827697754,0.107142858207226,0.0,2.85997247695923,5.08746290206909,0.0,0.0,1.61584985256195,1.0370796918869,5.0,0.493082731962204,0.0,0.250931710004807,84.0,0.0,0.312301576137543,0.0,,-0.11192474514246,26.2999992370605,,2.33387970924377,-0.0392301380634308,0.0,2.97453165054321,0.0,-0.0194635111838579,0.0,0.0,,1.0,3.86205959320068,0.0,-0.0845113769173622,0.0,556.0,0.0,0.0,,1.0,0.0,274.0,0.0,8.4110107421875,0.5,0.0,0.0,0.151374712586403,13.4320983886719,13.8095893859863,0.0,0.302046418190002,6.25,0.0,7.0,,3.72889423370361,404.040008544922,0.0,0.0,,,0.0518340393900871,0.091753140091896,0.782906055450439,0.0,0.0,,0.200000002980232,0.0,0.0,11.0,0.0,,0.0,23.0,33.9744453430176,0.0,3.23105955123901,22.8997497558594,0.0,1.0,1053.9765625,0.0,33.4674110412598,0.0,1191.32189941406,0.0,12.2507123947144,40.5122566223145,0.0
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.492799282073975,721.422973632812,5.3256983757019,7.16618537902832,1.0,0.0,597.119262695312,4.26812601089478,0.0,365.232666015625,0.0,3.10135436058044,0.0,,0.0,0.0,2.11058974266052,3.0,0.0,1.79753708839417,7.00807189941406,0.33052721619606,0.891010880470276,4.17070245742798,0.0,0.35010626912117,1.0,0.214076176285744,0.0,0.402368932962418,0.396364331245422,0.0,2.05068492889404,0.0,0.0,2.845134973526,0.0,0.377964466810226,1.79872441291809,4.45943164825439,0.0,0.0,1.06520485877991,0.76361358165741,2.0,0.34436047077179,0.0,0.154744729399681,48.0,0.0,0.0165861845016479,,,-0.00550848431885242,26.0200004577637,,0.841260969638824,-0.00387956527993083,0.0,0.95495480298996,0.0,-0.000308232178213075,0.0,0.0,,1.0,1.26661968231201,0.0,0.00419229129329324,0.0,174.0,0.0,,,0.0,0.0,129.0,0.0,8.56995296478271,0.5,,0.0,0.0833333358168602,9.09090900421143,7.17834424972534,0.0,0.142258897423744,4.79289960861206,0.0,4.0,,3.26530623435974,566.010009765625,0.0,,,,0.0277777779847383,0.0356793627142906,0.718197047710419,0.0,0.0,,0.0,0.0,0.0,5.0,3.0,,0.0,11.0,11.3599882125854,0.0,0.333333343267441,11.1661853790283,0.0,0.0,582.018005371094,1.0,13.3323707580566,1.0,615.16796875,,8.10444831848145,11.3323707580566,0.0
-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%2C1-2H3,0.811611413955688,1214.66809082031,8.6850700378418,28.0904273986816,2.0,0.0,1225.19287109375,6.93551063537598,0.19245009124279,1121.29919433594,0.0,5.28008127212524,0.0,,0.0,0.0,4.17203426361084,3.0,0.0,2.80516242980957,10.7184152603149,0.606017112731934,1.62443268299103,6.05789613723755,0.25,0.757164776325226,0.800000011920929,0.316138237714767,0.125,0.972706854343414,0.813956320285797,0.0,2.84960174560547,2.0,0.0,3.74640512466431,0.0340206921100616,1.83659911155701,2.42487955093384,5.16992521286011,0.0,0.0,1.59838962554932,1.00626921653748,1.0,0.487436830997467,0.0,0.267081439495087,80.0,0.0,0.562454223632812,,,-0.290809392929077,52.5999984741211,,1.88854146003723,0.122864536941051,0.0,2.9395010471344,0.0,-0.390939861536026,0.0,0.0,,1.0,3.74841833114624,0.0,0.432518512010574,1.0,636.0,0.0,0.0,,0.0,0.0,249.0,0.0,8.42936229705811,0.444444447755814,0.0,0.0,0.102062076330185,16.0555553436279,10.5222234725952,0.0,0.0721687823534012,8.99173545837402,0.0,5.0,,5.68047332763672,990.039978027344,0.0,,,,0.0320750139653683,0.0226804614067078,0.876133561134338,1.0,0.25,,1.41421353816986,0.0,0.0,5.0,1.0,,0.0,23.0,21.0978755950928,0.0,3.30192732810974,19.9925518035889,0.0,2.0,897.025817871094,0.0,25.5414905548096,4.0,980.922912597656,0.0,13.3804693222046,26.3209190368652,0.0
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.577350258827209,748.130004882812,8.70190715789795,18.6567363739014,2.0,0.0,705.587524414062,6.48636436462402,0.0,661.895568847656,0.0,4.24480056762695,0.0,0.0,0.0,0.0,2.75987219810486,10.0,0.0,1.76585531234741,11.7040605545044,0.16666667163372,1.21032977104187,7.01516723632812,0.142857149243355,0.176776692271233,0.875,0.117851130664349,0.0666666701436043,0.674646198749542,0.16666667163372,0.0,3.47721409797668,2.0,0.0,4.35515403747559,0.0,0.565685451030731,2.53368306159973,5.16992521286011,0.0,0.0,1.3436963558197,0.776073515415192,0.0,0.479556053876877,0.0,0.251981914043427,70.0,0.0,0.536570012569427,0.0,0.0,-0.333994030952454,52.5999984741211,2.0,0.81649661064148,0.121945731341839,0.0,0.866025388240814,0.0,-0.032109722495079,0.0,0.0,0.0,0.0,0.81649661064148,0.0,0.0332669951021671,0.0,859.0,0.0,0.0,0.0,0.0,0.0,380.0,0.0,10.4985466003418,0.466666668653488,0.0,0.0,0.0,18.0,5.6851863861084,0.0,0.0,13.4320983886719,0.0,0.0,0.0,13.2871971130371,1543.0400390625,0.0,0.0,2.0,0.0,0.0,0.0,0.64102178812027,0.0,0.142857149243355,0.0,1.06904494762421,0.0,0.0,0.0,8.0,0.0,0.0,17.0,21.0978755950928,0.0,0.200000002980232,18.9925518035889,0.0,2.0,734.391906738281,0.0,21.5414905548096,4.0,728.161254882812,0.0,13.6399822235107,19.6567363739014,0.0
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.81649661064148,376.451599121094,4.1258978843689,5.33209180831909,3.0,0.0,265.290100097656,3.71859741210938,0.0,206.350921630859,0.0,1.56294882297516,0.0,0.0,0.0,0.0,0.934347689151764,2.0,0.0,0.471404522657394,6.3998122215271,0.306186228990555,0.471404522657394,3.2546010017395,0.0,0.203263133764267,1.0,0.433012694120407,0.721124768257141,0.0,0.101631566882133,0.0,3.12012577056885,2.0,0.0,2.52216458320618,0.0,2.68328166007996,1.04898548126221,4.16992521286011,0.0,0.0,0.564107060432434,0.245969131588936,0.0,0.203263133764267,0.0,0.0,34.0,0.0,0.127675086259842,0.0,0.0,-0.0230213887989521,17.0699996948242,1.0,0.577350258827209,-0.0375570096075535,0.0,0.40824830532074,0.0,-0.0143013447523117,0.0,0.0,0.0,1.0,0.235702261328697,0.0,0.00411556288599968,0.0,108.0,0.0,0.0,0.0,1.0,0.0,76.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,9.0,3.30192732810974,0.0,0.0,4.83950614929199,0.0,0.0,0.0,8.0,412.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.80708771944046,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,6.0,9.77446937561035,0.0,0.25,8.33209228515625,0.0,0.0,382.160522460938,0.0,9.66418361663818,3.0,367.763519287109,0.0,7.27602100372314,6.33209180831909,0.0
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,308.427764892578,3.91421365737915,9.6526756286621,1.0,0.0,251.769500732422,2.41421365737915,0.0,194.621551513672,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.853553414344788,6.0,0.0,0.478553384542465,7.20660161972046,0.0,0.25,4.59583711624146,0.0,0.0,0.75,0.0,0.0,0.125,0.0,0.0,2.00414514541626,0.0,0.0,2.89619398117065,0.0,0.0,1.79791843891144,4.0,0.0,0.0,1.09454369544983,0.648959219455719,0.0,0.370495140552521,0.0,0.24549512565136,26.0,0.0,0.0292395427823067,0.0,0.0,-0.011964843608439,0.0,0.0,0.0,-0.0024591232649982,0.0,0.0,0.0,-0.000189749858691357,0.0,0.0,1.0,0.0,0.0,0.0,-5.97926509726676e-06,0.0,84.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,7.47342491149902,0.428571432828903,0.0,0.0,0.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,7.19999980926514,428.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.892717897891998,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,5.0,51.2580909729004,0.0,0.0,12.6526756286621,0.0,0.0,399.975402832031,0.0,11.6526756286621,2.0,363.579956054688,0.0,6.24264049530029,10.6526756286621,0.0
-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%2C1H3,0.492799282073975,980.807983398438,7.8256983757019,12.3320922851562,1.0,0.0,870.217651367188,6.03589296340942,0.0,662.081115722656,0.0,4.35135412216187,0.0,,0.0,0.0,3.00790977478027,8.0,0.0,2.36682486534119,10.4134693145752,0.305482387542725,1.34950733184814,6.6056342124939,0.0,0.330354064702988,0.857142865657806,0.192386731505394,0.0,0.773894667625427,0.346936464309692,0.0,2.26545667648315,0.0,0.0,4.53776741027832,0.0,0.19245009124279,3.00534558296204,5.0,0.0,0.0,1.94884550571442,1.31613290309906,2.0,0.758106887340546,0.0,0.455994307994843,68.0,0.0,0.0561558976769447,0.0,,-0.0182656440883875,20.2299995422363,,0.841260969638824,-0.0116285877302289,0.0,0.95495480298996,0.0,-0.000778372399508953,0.0,0.0,,1.0,1.23672640323639,0.0,0.0079177813604474,0.0,594.0,0.0,0.0,,0.0,0.0,317.0,0.0,18.6067581176758,0.461538463830948,0.0,0.0,0.0833333358168602,14.0625,7.14251279830933,0.0,0.142258897423744,9.0740737915039,0.0,4.0,,7.05817174911499,1360.01000976562,0.0,0.0,,,0.0277777779847383,0.0320644564926624,0.906186699867249,0.0,0.0,,0.0,0.0,0.0,5.0,8.0,,0.0,16.0,16.7744693756104,0.0,0.333333343267441,16.3320922851562,0.0,0.0,844.865783691406,0.0,18.6641845703125,1.0,878.37109375,0.0,11.6399822235107,16.6641845703125,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.810617208480835,664.541748046875,5.19837713241577,10.494553565979,1.0,0.0,555.12841796875,4.65136957168579,0.117851130664349,362.627777099609,0.0,3.06327271461487,0.0,,0.0,0.0,2.34871697425842,0.0,0.0,1.79927670955658,6.15104198455811,0.28908109664917,0.694305300712585,3.22177743911743,0.0,0.329144209623337,1.0,0.229099437594414,0.0,0.34104311466217,0.328480511903763,0.0,0.80820620059967,1.0,0.0,2.1477313041687,0.0166666675359011,1.31037068367004,1.16398668289185,4.45943164825439,0.0,0.0,0.733024716377258,0.436364114284515,2.0,0.130977600812912,0.0,0.0515258498489857,50.0,,0.193338453769684,,,-0.0884026512503624,52.8199996948242,,1.23429620265961,-0.0306450296193361,0.0,1.66298806667328,0.0,0.0540235042572021,0.0,0.0,,0.0,2.23812651634216,0.0,-0.0462022200226784,0.0,158.0,0.0,,,0.0,,101.0,0.0,3.96540641784668,0.5,,0.0,0.0833333358168602,9.09090900421143,5.02304172515869,0.0,0.142258897423744,4.13265323638916,0.0,4.0,,2.84444451332092,290.029998779297,0.0,,,,0.0277777779847383,0.0248451996594667,0.89695554971695,0.0,0.200000002980232,,0.0,0.0,0.0,6.0,0.0,,0.0,12.0,12.9089260101318,0.0,1.65096366405487,11.9965543746948,0.0,1.0,499.414001464844,0.0,16.0482978820801,1.0,540.00927734375,,8.26758480072021,13.8821125030518,0.0
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.40824830532074,160.587356567383,2.77005553245544,2.66418385505676,2.0,0.0,80.716552734375,2.18252205848694,0.0,38.0709648132324,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.577350258827209,1.0,0.0,0.0,4.27005577087402,0.235702261328697,0.0,2.20689940452576,0.0,0.096225045621395,1.0,0.40824830532074,0.5,0.0,0.0,0.0,1.63299322128296,0.0,0.0,1.79621577262878,0.0,2.0,0.56762957572937,3.58496260643005,0.0,0.0,0.19245009124279,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.132057368755341,0.0,0.0,-0.0442985966801643,17.0699996948242,1.0,0.288675129413605,-0.0193438325077295,0.0,0.288675129413605,0.0,-0.00210653175599873,0.0,0.0,0.0,0.0,0.0,0.0,-0.000279725209111348,1.0,32.0,0.0,0.0,0.0,1.0,0.0,31.0,0.0,1.0,0.5,0.0,0.0,0.0,6.0,1.41421353816986,0.0,0.0,3.20000004768372,0.0,0.0,0.0,5.33333349227905,195.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.706087470054626,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,6.77446889877319,0.0,0.0,5.33209180831909,0.0,1.0,191.229797363281,0.0,5.33209180831909,2.0,175.201019287109,0.0,4.99156379699707,3.33209204673767,0.0
-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-,0.939826428890228,1784.51037597656,10.3264999389648,23.1587371826172,0.0,0.0,1595.63342285156,8.78997230529785,0.201184466481209,1232.630859375,0.0,7.37469148635864,0.0,,0.0,0.0,5.90017509460449,6.0,0.0,4.36853170394897,11.9560508728027,0.795466125011444,2.67214632034302,7.36116933822632,0.5,1.01061379909515,0.857142865657806,0.378584206104279,0.0,1.91190683841705,0.995388627052307,0.0,0.0,1.0,0.0,5.21687841415405,0.0402412042021751,0.0,3.70294976234436,5.39231729507446,0.0,0.0,2.54104065895081,1.67231631278992,3.0,0.74518209695816,0.0,0.430970817804337,106.0,0.0,0.496383905410767,0.0,,-0.367459028959274,38.7700004577637,,2.34792923927307,0.152542471885681,0.0,3.40674638748169,0.0,-0.0262532401829958,0.0,0.0,,1.0,3.89488863945007,0.0,-0.00626372825354338,0.0,1131.0,0.117851130664349,0.0,,4.0,0.0,479.0,0.0,18.127649307251,0.461538463830948,0.0,0.0,0.336770117282867,15.8790168762207,13.060170173645,0.0,0.369226783514023,8.0222225189209,0.0,3.0,,4.48753452301025,1344.0400390625,0.0294627826660872,1.0,,,0.137133896350861,0.101206243038177,0.93906682729721,0.0,0.0,,0.210818514227867,0.0,0.0,9.0,3.0,,0.0,27.0,23.6833953857422,0.0,1.74020218849182,25.1590156555176,0.0,1.0,1235.34497070312,0.0,33.4869499206543,2.0,1390.98779296875,0.0,14.4933528900146,29.6570148468018,0.0
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.742575824260712,884.554748535156,6.22307538986206,21.5328044891357,2.0,0.0,867.864990234375,4.96339273452759,0.164266422390938,591.192504882812,0.0,4.25073385238647,0.0,,0.0,0.0,3.40281295776367,0.0,0.0,2.31909418106079,7.4040093421936,0.56430584192276,1.27050149440765,3.62742948532104,0.25,0.662814736366272,0.75,0.263685464859009,0.16666667163372,0.641010880470276,0.652977764606476,0.0,1.55976951122284,0.0,0.0,2.38030982017517,0.035644244402647,2.39767932891846,1.66720950603485,4.70043992996216,0.0,0.0,0.992534101009369,0.580881655216217,4.0,0.249732464551926,0.0,0.0942435786128044,60.0,0.0,0.506510674953461,,,-0.212684229016304,55.7599983215332,,1.91646718978882,0.010284423828125,0.0,3.18009567260742,0.0,-0.296291530132294,0.0,0.0,,1.0,3.91641092300415,0.0,0.44714629650116,0.0,238.0,0.0,0.0,,1.0,0.0,131.0,0.0,1.14471423625946,0.428571432828903,,0.0,0.0555555559694767,11.0769233703613,7.06555128097534,0.0,0.173406690359116,5.02422142028809,0.0,2.0,,2.47933888435364,373.040008544922,0.0,,,,0.020833333954215,0.0383554250001907,0.791323781013489,0.0,0.25,,0.903602004051208,0.0,0.0,5.0,0.0,,0.0,19.0,16.0978755950928,0.0,3.53277564048767,14.9925518035889,0.0,1.0,595.540466308594,0.0,19.3246440887451,0.0,670.293884277344,0.0,9.8449354171753,22.3209190368652,0.0
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.705118358135223,468.666900634766,4.71521425247192,11.3755836486816,0.0,0.0,383.856811523438,4.16961240768433,0.232307806611061,187.234619140625,0.0,3.03412985801697,0.0,0.0,0.0,0.0,2.33534574508667,0.0,0.0,1.34171581268311,4.89018821716309,0.251223921775818,0.565641164779663,2.49950957298279,0.0,0.252108752727509,0.666666686534882,0.151817515492439,0.0,0.240562617778778,0.190256372094154,0.0,0.0,0.0,0.0,1.60324442386627,0.0212432779371738,0.0,0.939016819000244,4.32192802429199,0.0,0.0,0.529153943061829,0.263418287038803,2.0,0.0717717111110687,0.0,0.0200167987495661,46.0,0.0,0.2427788823843,1.0,0.0,-0.0477595590054989,78.9400024414062,2.0,1.49826681613922,-0.119515009224415,0.0,2.17455840110779,0.0,0.0470188111066818,0.0,0.5,0.0,0.0,2.13370633125305,0.0,0.0045747053809464,0.0,114.0,0.0,0.0,0.0,0.0,0.0,76.0,0.0,2.38110160827637,0.400000005960464,1.0,0.0,0.0833333358168602,8.10000038146973,2.94168281555176,0.0,0.131445854902267,3.40828394889832,0.0,3.0,0.0,1.99111115932465,106.050003051758,0.0,0.0,0.0,0.0,0.0215165745466948,0.0192450098693371,0.56652957201004,0.0,0.94494080543518,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,12.0,13.0433835983276,0.0,1.0,11.9375801086426,0.0,0.0,344.152435302734,0.0,15.9613809585571,2.0,378.235931396484,0.0,7.56047773361206,15.7086954116821,0.0
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.696923434734344,1101.30541992188,7.34333658218384,13.7159271240234,0.0,0.0,936.406616210938,6.21918916702271,0.0,662.014221191406,0.0,4.75290632247925,0.0,,0.0,0.0,3.76913380622864,1.0,0.0,2.87761092185974,8.3888578414917,0.409280300140381,1.5170863866806,4.86707878112793,0.0,0.462231695652008,0.800000011920929,0.282117545604706,0.0,0.961336851119995,0.433283030986786,0.0,0.0,0.0,0.0,3.34676361083984,0.0,0.0,2.10641884803772,4.90689039230347,0.0,0.0,1.34523582458496,0.853196442127228,3.0,0.344421952962875,0.0,0.178317874670029,72.0,0.0,0.163337916135788,,,-0.084105484187603,35.25,,1.21032977104187,-0.00287097902037203,0.0,1.74684321880341,0.0,-0.018313929438591,0.0,0.0,,1.0,2.01040077209473,0.0,0.0390456914901733,0.0,412.0,0.0,,,0.0,0.0,229.0,0.0,13.0774021148682,0.444444447755814,,0.0,0.185395404696465,11.484375,10.4424104690552,0.0,0.214427679777145,5.91499996185303,0.0,9.0,,3.81096410751343,631.02001953125,0.0,,,,0.0598527938127518,0.0500581972301006,0.91248744726181,0.0,0.0,,0.0,0.0,0.0,11.0,0.0,,0.0,17.0,16.1344566345215,0.0,0.965489387512207,16.8303699493408,0.0,0.0,813.228393554688,1.0,21.3286457061768,1.0,893.828674316406,,10.5102252960205,18.660737991333,0.0
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,536.286193847656,6.41421365737915,9.33237075805664,2.0,0.0,486.080657958984,4.1819806098938,0.0,432.689544677734,0.0,2.70710682868958,0.0,0.0,0.0,0.0,1.73743689060211,10.0,0.0,1.10355341434479,9.5710678100586,0.0,0.691941738128662,6.12132024765015,0.0,0.0,1.0,0.0,0.0833333358168602,0.426776707172394,0.0,0.0,4.15651702880859,0.0,0.0,3.87132024765015,0.0,0.0,2.41421365737915,4.70043992996216,0.0,0.0,1.47855341434479,0.883883476257324,0.0,0.489276707172394,0.0,0.301776707172394,46.0,0.0,0.0639917030930519,0.0,0.0,-0.0352888740599155,12.0299997329712,0.0,0.0,-7.01408644090407e-05,0.0,0.0,0.0,0.00270004174672067,0.0,0.0,0.0,0.0,0.0,0.0,0.000595284102018923,0.0,364.0,0.0,0.0,0.0,0.0,1.0,216.0,0.0,13.4067392349243,0.5,0.0,0.0,0.0,13.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,12.0,1365.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.634812712669373,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,10.0,13.3599882125854,0.0,0.0,12.3323707580566,0.0,0.0,607.655700683594,0.0,11.3323707580566,4.0,579.352478027344,0.0,9.7781744003296,10.3323707580566,0.0
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,1.49578189849854,762.169738769531,5.51516723632812,12.0512313842773,4.0,0.25,582.986389160156,4.92341566085815,0.0,389.864227294922,0.0,3.20450711250305,0.0,0.0,0.0,0.0,1.30997800827026,0.0,0.0,0.719861328601837,8.55198383331299,1.82388865947723,0.615999102592468,4.66511678695679,0.0,1.03849744796753,1.0,1.64897918701172,1.37001347541809,0.31856843829155,0.300362586975098,0.353553384542465,1.43721640110016,1.0,0.0,4.09999752044678,0.0,0.961124539375305,2.37295699119568,4.58496236801147,0.0,2.14913988113403,0.442390441894531,0.196669667959213,0.0,0.120067939162254,0.0,0.0668714940547943,50.0,0.0,0.290997445583344,0.0,0.0,-0.213393092155457,79.4800033569336,0.0,1.94990611076355,0.0626395270228386,0.333333343267441,1.55556845664978,0.0,0.0446662381291389,1.0,0.0,0.0,0.0,0.837906002998352,0.0,-0.0251282285898924,1.0,233.0,0.0,2.0,0.0,1.0,0.0,135.0,0.0,0.0,0.5,0.0,0.0,0.0,12.0,0.333333343267441,0.0,0.0,5.61224508285522,1.0,0.0,0.0,6.25,493.049987792969,0.0,0.0,1.0,0.0,0.0,0.0,0.793936967849731,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,12.0,20.3966674804688,0.0,0.0,16.0557765960693,0.25,1.0,637.70361328125,0.0,21.5552196502686,2.0,651.527893066406,0.0,9.61288452148438,16.3555641174316,0.0
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.40824830532074,317.03271484375,4.27005577087402,5.33209180831909,2.0,0.0,245.973724365234,3.24318218231201,0.0,193.842208862305,0.0,1.63502776622772,0.0,0.0,0.0,0.0,0.979362547397614,5.0,0.0,0.567513883113861,6.44378232955933,0.102062076330185,0.306186228990555,3.76478433609009,0.0,0.0721687823534012,0.75,0.144337564706802,0.142857149243355,0.20412415266037,0.0510310381650925,0.0,3.20884418487549,1.0,0.0,2.51267528533936,0.0,0.81649661064148,1.38239216804504,4.16992521286011,0.0,0.0,0.800722181797028,0.441196084022522,0.0,0.212861090898514,0.0,0.124472737312317,32.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000106062878330704,0.0,114.0,0.0,0.0,0.0,0.0,0.0,87.0,0.0,5.67623996734619,0.428571432828903,0.0,0.0,0.0,9.0,1.91925978660583,0.0,0.0,6.125,0.0,0.0,0.0,8.0,504.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.780838012695312,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0,0.0,6.0,9.77446937561035,0.0,0.0,8.33209228515625,0.0,0.0,354.655151367188,0.0,8.66418361663818,2.0,335.078582763672,0.0,7.11288404464722,6.33209180831909,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,150.034713745117,2.5,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.883883476257324,4.0,0.0,0.0,3.23667550086975,0.0,0.0,2.0773503780365,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31947922706604,0.0,0.0,0.82735025882721,3.32192802429199,0.0,0.0,0.510310351848602,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.168022021651268,0.0,0.0,-0.0895852074027061,9.22999954223633,0.0,0.0,0.00557419145479798,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.176776692271233,0.0,0.0,0.0,0.0,20.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.44000005722046,0.0,0.0,0.0,0.639999985694885,149.009994506836,0.102062076330185,0.0,1.0,0.0,0.0,0.0,0.294995725154877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.77446889877319,0.0,0.0,5.66418409347534,0.0,0.0,150.798736572266,0.0,5.66418409347534,2.0,150.494125366211,0.0,3.5355339050293,0.0,0.0
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,714.576721191406,5.91421365737915,11.3395700454712,2.0,0.0,635.462036132812,3.82842707633972,0.0,555.460754394531,0.0,2.45710682868958,0.0,0.0,0.0,0.0,1.56066012382507,8.0,0.0,0.978553414344788,10.1063442230225,0.0,0.603553414344788,7.37831497192383,0.0,0.0,0.833333313465118,0.0,0.090909093618393,0.364276707172394,0.0,0.0,3.60309743881226,0.0,0.0,5.38134145736694,0.0,0.0,4.07282114028931,4.58496236801147,0.0,0.0,2.70314264297485,1.85339784622192,0.0,1.2695289850235,0.0,0.868686199188232,42.0,0.0,0.0531855337321758,0.0,0.0,-0.029333308339119,50.5999984741211,0.0,0.0,0.00139558664523065,0.0,0.0,0.0,0.0023224176838994,0.0,0.0,0.0,0.0,0.0,0.0,-0.0143098924309015,0.0,286.0,0.0,0.0,0.0,0.0,0.0,182.0,0.0,8.88671493530273,0.454545468091965,0.0,0.0,0.0,12.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,11.1111106872559,957.02001953125,0.0,0.0,0.0,0.0,0.0,0.0,0.724383890628815,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,9.0,24.2555065155029,0.0,0.0,17.6791400909424,0.0,0.0,812.207763671875,0.0,16.6791400909424,6.0,775.087524414062,0.0,9.0710678100586,15.6791410446167,0.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,196.422775268555,3.91421365737915,4.33237028121948,0.0,0.0,154.321517944336,2.41421365737915,0.0,110.238548278809,0.142857149243355,1.45710682868958,0.0,0.0,0.0,0.0,0.853553414344788,4.0,0.0,0.478553384542465,4.72285413742065,0.0,0.25,2.65432047843933,0.0,0.0,0.75,0.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0,1.52333450317383,0.0,0.0,0.827160179615021,4.0,0.0,0.0,0.408113896846771,0.174303397536278,0.0,0.0559016987681389,0.0,0.0125000001862645,26.0,0.0,0.197031334042549,0.0,0.0,-0.0318293534219265,47.5800018310547,0.0,0.0,-0.0521659031510353,0.0,0.0,0.0,0.00860859267413616,0.0,0.0,0.0,0.0,0.0,0.0,0.0197225213050842,0.0,84.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,7.47342491149902,0.428571432828903,0.0,0.0,0.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,7.19999980926514,169.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.705347180366516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0,5.0,8.7199764251709,2.0,0.0,7.33237028121948,0.0,0.0,244.528839111328,0.0,6.33237028121948,0.0,227.976898193359,2.0,6.24264049530029,5.33237028121948,0.0
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.760079681873322,1034.06103515625,3.69837737083435,88.5161819458008,0.0,0.0,557.648315429688,3.5311439037323,0.16666667163372,120.459175109863,0.0,2.51971244812012,0.0,0.0,0.0,0.0,1.83019411563873,0.0,0.0,0.849515795707703,8.62393379211426,2.31833243370056,0.096225045621395,4.88971424102783,0.0,2.97789216041565,0.333333343267441,0.938127040863037,0.0,0.0,4.05593919754028,0.0,0.0,0.0,0.0,4.38809823989868,0.321428567171097,0.0,3.69212532043457,4.0,0.0,0.0,2.60953259468079,1.30925416946411,0.0,0.185576871037483,0.0,0.0,38.0,0.0,0.226065590977669,0.0,0.0,-0.172798112034798,25.7800006866455,0.0,1.41023671627045,0.0812896341085434,0.5,1.74368977546692,0.0,-0.0416566878557205,0.0,0.0,3.0,0.0,1.61931610107422,0.0,0.0201323684304953,0.0,59.0,0.096225045621395,0.0,0.0,0.0,2.0,51.0,0.0,0.0,0.25,0.0,0.0,0.288675129413605,6.125,0.0,0.0,0.288675129413605,2.08264470100403,0.0,0.0,0.0,1.25,113.050003051758,0.0481125228106976,0.0,0.0,0.0,0.283473342657089,0.556730628013611,0.286864817142487,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,138.494247436523,0.0,1.88988161087036,25.622766494751,0.0,0.0,740.877014160156,0.0,50.0307159423828,2.0,814.04443359375,0.0,6.14626455307007,86.3852996826172,0.0
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.98559856414795,1080.40161132812,7.23718357086182,13.3283681869507,0.0,0.0,928.997131347656,6.48749780654907,0.0,640.563598632812,0.0,4.93752384185791,0.0,,0.0,0.0,3.60103964805603,0.0,0.0,3.21497464179993,7.92147779464722,0.397308826446533,1.65425360202789,4.49819612503052,0.0,0.416819870471954,1.0,0.285153955221176,0.0,1.06531405448914,0.447082191705704,0.0,0.0,0.0,0.0,3.0898642539978,0.0,0.0,1.90914392471313,4.90689039230347,0.0,0.0,1.16444194316864,0.784001350402832,4.0,0.28869241476059,0.0,0.14853872358799,74.0,0.0,0.227745860815048,0.0,0.0,-0.081594318151474,49.689998626709,0.0,1.62954914569855,-0.0167389214038849,0.0,1.96420383453369,0.0,-0.0170879382640123,0.0,0.0,,0.0,2.76322031021118,0.0,-0.103683143854141,0.0,404.0,0.0,0.0,,0.0,0.0,240.0,0.0,8.69190216064453,0.5,0.0,0.0,0.16666667163372,11.484375,12.3619976043701,0.0,0.284517794847488,5.36507940292358,0.0,8.0,0.0,3.5,466.029998779297,0.0,0.0,1.0,,0.0555555559694767,0.0475256592035294,0.746359705924988,0.0,0.100000001490116,,0.400000005960464,0.0,0.0,12.0,0.0,2.0,0.0,18.0,17.3234062194824,0.0,1.53261888027191,17.3283672332764,0.0,0.0,757.068176269531,0.0,23.6567363739014,0.0,845.770385742188,0.0,10.6733617782593,20.6567363739014,0.0
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.402368932962418,487.115997314453,4.3425350189209,6.77074480056763,0.0,0.0,380.551849365234,3.43006896972656,0.117851130664349,142.357681274414,0.0,2.81349611282349,0.0,,0.0,0.0,1.99955224990845,0.0,0.0,1.20977282524109,4.74221324920654,0.279316931962967,0.469913214445114,2.5753345489502,0.0,0.260628938674927,0.666666686534882,0.147883057594299,0.0,0.176776692271233,0.203779503703117,0.0,0.0,0.0,0.0,1.67666685581207,0.0215165745466948,0.0,1.06372153759003,4.16992521286011,0.0,0.0,0.587186932563782,0.315203547477722,2.0,0.0813550129532814,0.0,0.0202667620033026,40.0,,0.196223646402359,,,-0.0632289424538612,37.2999992370605,,1.06903564929962,-0.00166911992710084,0.0,1.40829122066498,0.0,-0.0791966766119003,0.0,0.0,,1.0,1.30473780632019,0.0,0.0466096736490726,0.0,86.0,0.0,,,1.0,,67.0,0.0,5.08567523956299,0.400000005960464,,0.0,0.0833333358168602,7.11111116409302,5.67623996734619,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,1.70414197444916,153.020004272461,0.0,,,,0.0277777779847383,0.0284601077437401,0.569608628749847,0.0,0.25,,0.0,0.0,0.0,5.0,0.0,,0.0,10.0,10.5489377975464,0.0,1.0,9.66418361663818,0.0,1.0,374.6103515625,0.0,11.9962759017944,0.0,405.678802490234,,6.69023466110229,11.6604595184326,0.0
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.6910440325737,767.8984375,4.73638200759888,20.0760955810547,0.0,0.0,623.418884277344,4.06383609771729,0.117851130664349,294.087585449219,0.0,3.14904141426086,0.0,,0.0,0.0,2.21913194656372,0.0,0.0,1.67126762866974,6.62882375717163,0.625516712665558,0.587806642055511,3.46799850463867,0.0,0.689043164253235,0.666666686534882,0.475209891796112,0.0,0.212378948926926,0.780669569969177,0.0,0.0,0.0,0.0,2.73666429519653,0.0215165745466948,0.0,1.60979604721069,4.32192802429199,0.0,0.0,0.998562455177307,0.642663598060608,3.0,0.212192192673683,0.0,0.036839447915554,46.0,,0.211717575788498,,,-0.0657668933272362,37.2999992370605,,1.4182003736496,0.00831478927284479,0.0,1.83720648288727,0.0,-0.0708924755454063,0.0,0.0,,1.0,2.34755921363831,0.0,-0.0199925117194653,0.0,115.0,0.0,,,1.0,,80.0,0.0,2.62074136734009,0.400000005960464,,0.0,0.0680413842201233,8.10000038146973,7.48569059371948,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.99111115932465,135.029998779297,0.0,,,,0.0240562614053488,0.0718927383422852,0.545226752758026,0.0,0.25,,0.0,0.0,0.0,5.0,0.0,,0.0,12.0,54.8070297241211,0.0,1.65096366405487,16.3168601989746,0.0,1.0,563.718017578125,0.0,25.3016262054443,0.0,617.113403320312,,7.56047773361206,24.9658107757568,0.0
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,1.61535501480103,549.5869140625,4.47716236114502,6.33209180831909,3.0,0.25,396.225341796875,4.45028877258301,0.0,276.602081298828,0.0,2.35557126998901,0.0,0.0,0.0,0.0,0.856189012527466,2.0,0.0,0.883536458015442,7.01612758636475,0.793635547161102,0.20412415266037,3.67878413200378,0.0,0.519319832324982,1.0,0.933999180793762,1.43247032165527,0.0,0.71161824464798,0.079056940972805,4.49915361404419,0.0,1.0,3.3507137298584,0.0,1.89148318767548,1.51944065093994,4.32192802429199,0.0,1.68179285526276,0.64190000295639,0.603778839111328,0.0,0.0833333358168602,0.0,0.0,42.0,0.0,0.0844341218471527,0.0,0.0,-0.0301464945077896,20.2299995422363,0.0,1.74578189849854,-0.0126842586323619,0.0,1.27312934398651,0.0,0.000686282524839044,1.0,0.0,0.0,0.0,1.39384686946869,0.0,-7.02377146808431e-05,2.0,131.0,0.0,0.0,0.0,0.0,0.0,83.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0,10.0,1.5,0.0,0.0,4.0,2.38110160827637,0.0,0.0,5.53086423873901,535.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.710581958293915,1.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,1.0,1.0,9.0,10.7744693756104,1.0,0.0,9.33209228515625,0.333333343267441,0.0,459.172515869141,0.0,12.9962759017944,3.0,467.463012695312,0.0,8.19867038726807,9.66418361663818,0.0
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.577350258827209,438.293243408203,3.78769373893738,2.33209204673767,1.0,0.0,290.995086669922,3.3650438785553,0.0,75.1603927612305,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,4.75661468505859,0.278516381978989,0.333333343267441,2.54497408866882,0.0,0.219658941030502,0.666666686534882,0.241202265024185,0.0,0.0,0.246867805719376,0.0,1.63299322128296,0.0,0.0,1.83554911613464,0.0,1.0,1.03397142887115,4.0,0.0,0.0,0.544763445854187,0.380460470914841,2.0,0.0804007574915886,0.0,0.0,36.0,,0.0563906729221344,,,-0.0184875503182411,20.2299995422363,,0.81649661064148,-0.0115306871011853,0.0,0.760079681873322,0.0,-0.000449547660537064,0.0,0.0,,1.0,1.13807117938995,0.0,0.00821309071034193,0.0,62.0,0.0,,,0.0,,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,200.009994506836,0.0,,,,0.0277777779847383,0.0402003787457943,0.709857225418091,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,7.0,8.77446937561035,0.0,0.333333343267441,8.33209228515625,0.0,0.0,349.810272216797,,10.6641836166382,1.0,369.928619384766,,5.98312759399414,7.66418409347534,0.0
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.402368932962418,549.718139648438,4.3425350189209,5.99627590179443,1.0,0.0,432.431579589844,3.43006896972656,0.117851130664349,161.649627685547,0.0,2.81349611282349,0.0,,0.0,0.0,1.99955224990845,0.0,0.0,1.20977282524109,5.29499959945679,0.463579058647156,0.469913214445114,2.85172772407532,0.0,0.431221038103104,0.666666686534882,0.227670907974243,0.0,0.176776692271233,0.348336428403854,0.0,1.70639371871948,0.0,0.0,1.97443914413452,0.0481125228106976,1.41421353816986,1.31542837619781,4.16992521286011,0.0,0.0,0.719017624855042,0.372509866952896,2.0,0.112065367400646,0.0,0.0291320774704218,40.0,0.0,0.138233870267868,,,-0.0584898926317692,17.0699996948242,,1.06903564929962,-0.0137306666001678,0.0,1.40829122066498,0.0,0.0108015416190028,0.0,0.0,,2.0,1.30473780632019,0.0,-0.00779237831011415,0.0,86.0,0.0,,,1.0,,67.0,0.0,5.08567523956299,0.400000005960464,,0.0,0.0833333358168602,7.11111116409302,5.67623996734619,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,1.70414197444916,217.009994506836,0.0,,,,0.0277777779847383,0.0438152849674225,0.574230194091797,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,10.0,9.77446937561035,0.0,1.0,9.33209228515625,0.0,1.0,421.653839111328,0.0,11.3320922851562,1.0,454.935119628906,,6.69023466110229,10.6641836166382,0.0
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.6910440325737,724.135009765625,5.23638200759888,11.2801055908203,1.0,0.0,607.418395996094,4.40548419952393,0.117851130664349,337.951782226562,0.0,3.509202003479,0.0,,0.0,0.0,2.18823194503784,0.0,0.0,1.62847018241882,6.75979089736938,0.472263514995575,0.95981514453888,3.45481038093567,0.0,0.436471730470657,0.75,0.313982248306274,0.0,0.396574229001999,0.440813153982162,0.0,0.894427180290222,1.0,0.0,2.43491053581238,0.0138888889923692,0.908560276031494,1.51729559898376,4.45943164825439,0.0,0.0,0.829810678958893,0.554462015628815,2.0,0.241227939724922,0.0,0.0808981508016586,50.0,0.0,0.305643141269684,,,-0.206847339868546,26.2999992370605,,1.49750399589539,0.0992873162031174,0.0,1.6887115240097,0.0,-0.0288956817239523,0.0,0.0,,1.0,1.85322630405426,0.0,0.000288777780951932,0.0,160.0,0.0,,,0.0,0.0,113.0,0.0,3.30192732810974,0.428571432828903,,0.0,0.0833333358168602,9.09090900421143,7.06555128097534,0.0,0.131445854902267,4.13265323638916,0.0,4.0,,2.5,214.029998779297,0.0,,,,0.0277777779847383,0.0453859269618988,0.901446044445038,0.0,0.0,,0.5,0.0,0.0,5.0,0.0,,0.0,13.0,20.2616920471191,0.0,1.31037068367004,13.9480133056641,0.0,1.0,539.812255859375,0.0,19.3421268463135,0.0,587.377868652344,0.0,8.26758480072021,18.5639343261719,0.0
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.773159742355347,638.505493164062,5.69837713241577,9.32836818695068,1.0,0.0,443.938842773438,4.94913339614868,0.235702261328697,347.950439453125,0.0,3.64307284355164,0.0,0.0,0.0,1.0,2.1309654712677,4.0,0.0,1.13915002346039,7.33762884140015,0.459708988666534,0.797245919704437,4.14135074615479,0.333333343267441,0.387211829423904,0.75,0.336294502019882,0.5,0.461675941944122,0.202289432287216,0.0,1.36611783504486,2.0,0.0,3.01381969451904,0.0294627826660872,2.78495335578918,1.77277231216431,4.58496236801147,0.0,0.0,1.06761682033539,0.432068049907684,0.0,0.233612984418869,0.0,0.122363425791264,54.0,0.0,0.445106387138367,0.0,0.0,-0.265867084264755,35.5299987792969,1.0,1.64011943340302,0.0227506589144468,0.0,1.18986868858337,0.0,0.107959978282452,0.0,0.0,0.0,1.0,0.985059142112732,0.0,-0.170092031359673,0.0,223.0,0.144337564706802,0.0,0.0,0.0,0.0,136.0,0.0,3.30192732810974,0.428571432828903,0.0,0.0,0.102062076330185,10.0833330154419,4.06965494155884,0.0,0.0721687823534012,4.88888883590698,0.0,0.0,0.0,3.515625,544.030029296875,0.0833333358168602,0.0,2.0,0.0,0.0589255653321743,0.0240562614053488,0.813347935676575,1.0,0.0,0.0,0.63245552778244,0.0,0.0,0.0,3.0,0.0,0.0,11.0,14.3234071731567,0.0,1.31037068367004,13.6604595184326,0.0,2.0,506.88427734375,0.0,17.7670211791992,3.0,537.266418457031,0.0,8.97469139099121,13.7670211791992,0.0
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,2.24196767807007,772.481567382812,6.32038593292236,27.8475952148438,0.0,0.288675129413605,713.579223632812,6.79861450195312,0.537748694419861,511.052795410156,0.0,4.13460493087769,0.117851130664349,,0.0,0.0,3.19801902770996,0.0,0.0,2.78661441802979,6.57686805725098,0.587254524230957,1.2486971616745,3.36734247207642,0.0,0.663491129875183,1.0,0.382662236690521,0.0,0.525238394737244,0.681526958942413,0.0134987309575081,0.0,0.0,0.0,2.45632076263428,0.0603216663002968,0.0,1.48223352432251,4.80735492706299,0.00389674794860184,0.0,0.910287320613861,0.5373694896698,3.0,0.185482487082481,0.0,0.0607890188694,70.0,0.0,0.381280779838562,,,-0.168750241398811,54.3699989318848,,3.01694202423096,0.113098442554474,0.0,4.18998670578003,0.0,-0.028072252869606,1.0,0.0,,1.0,6.80650806427002,0.0,-0.317457616329193,0.0,279.0,0.0,,,0.0,0.0,126.0,0.0,1.65096366405487,0.5,,0.0,0.0680413842201233,12.0714282989502,5.85380077362061,0.0,0.141345784068108,4.24489784240723,1.04004192352295,3.0,,2.99432897567749,142.070007324219,0.0,,,,0.0240562614053488,0.0335447043180466,0.745844066143036,0.0,0.721124768257141,,0.0,0.0,0.0,5.0,0.0,,0.0,20.0,21.1895275115967,0.0,1.65096366405487,17.350564956665,1.65096366405487,0.0,487.724243164062,0.0,29.686695098877,1.0,563.487915039062,,10.930721282959,25.981819152832,0.0
-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-1,0.705118358135223,547.607177734375,4.71521425247192,11.2093982696533,0.0,0.0,451.277282714844,4.16961240768433,0.232307806611061,226.817337036133,0.0,3.03412985801697,0.0,,0.0,0.0,2.33534574508667,0.0,0.0,1.34171581268311,4.66486310958862,0.19424507021904,0.565641164779663,2.50508117675781,0.0,0.171847939491272,999.0009765625,0.1178123280406,0.0,0.240562617778778,0.1283198595047,0.0,0.0,1.0,0.0,1.58139872550964,0.0131761571392417,0.0,0.939471364021301,4.45943164825439,0.0,0.0,0.526366531848907,0.295303374528885,2.0,0.0721198245882988,0.0,0.0237628296017647,46.0,,0.359296292066574,,,-0.113232351839542,60.3600006103516,,1.49826681613922,0.0085165724158287,0.0,2.17455840110779,0.0,-0.186019986867905,0.0,0.0,,0.0,2.13370633125305,0.0,0.112789168953896,1.0,10000000000.0,0.0,,,0.0,,-1474836480.0,0.0,3.96540641784668,0.999000012874603,,0.0,0.0833333358168602,11.0,5.55315780639648,0.0,0.131445854902267,4.79289960861206,0.0,4.0,,2.84444451332092,115.040000915527,0.0,,,,0.0277777779847383,0.0138888889923692,,0.0,0.94494080543518,,0.0,0.0,0.0,0.0,5.0,,0.0,12.0,15.9871921539307,0.0,2.38110160827637,10.9962759017944,0.0,1.0,400.765594482422,0.0,15.1028366088867,0.0,440.647491455078,,7.56047773361206,14.3246440887451,0.0
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.288675129413605,306.55859375,2.80806040763855,8.86197566986084,0.0,0.0,180.809051513672,1.92166829109192,0.0,33.2800483703613,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,2.0,0.0,0.0,6.36669921875,1.36700749397278,0.0,3.65534782409668,0.0,0.497954994440079,1.0,0.566946685314178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.87660050392151,0.0,0.0,2.62928676605225,3.58496260643005,0.0,0.0,0.253546267747879,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.159825444221497,0.0,0.0,-0.0318429954349995,20.2299995422363,0.0,0.577350258827209,-0.0662257596850395,0.0,0.288675129413605,0.0,-0.0101871890947223,0.0,0.0,2.0,0.0,0.0,0.0,0.0283432155847549,0.0,31.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.5,0.5,0.0,0.0,0.0,6.0,2.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,91.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.521568953990936,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,4.0,93.2906494140625,0.0,0.0,16.6374435424805,0.0,0.0,364.503234863281,0.0,22.2901191711426,2.0,339.024841308594,0.0,4.99156379699707,61.1048355102539,0.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.65470051765442,628.735656738281,2.94337558746338,0.0,0.0,0.288675129413605,319.885223388672,3.52072596549988,0.866025388240814,0.0,0.0,1.73205077648163,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.74681758880615,3.78763914108276,0.0,3.29882264137268,0.0,0.954395353794098,0.5,2.21354651451111,0.0,0.0,0.0,0.420848786830902,0.0,0.0,0.0,4.30751323699951,1.43159306049347,0.0,2.22692251205444,3.80735492706299,0.541091322898865,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.0,0.0,0.249357908964157,0.0,0.0,-0.0902454033493996,0.0,0.0,2.5980761051178,-0.121731474995613,0.0,0.577350258827209,0.0,0.0872979238629341,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,42.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,7.0,0.0,0.0,0.0,1.85185182094574,0.0,0.0,0.0,2.66666674613953,7.05000019073486,0.0,0.0,0.0,5.0,0.0,0.0,0.597106635570526,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,45.5637664794922,0.0,0.0,15.7586870193481,1.0,0.0,522.301208496094,0.0,49.6097030639648,2.0,541.497863769531,0.0,6.07735013961792,52.2765197753906,0.0
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.492799282073975,530.289916992188,4.3256983757019,4.33209180831909,1.0,0.0,405.135162353516,3.53414583206177,0.0,163.543014526367,0.0,2.7127788066864,0.0,,0.0,0.0,1.73736357688904,1.0,0.0,1.37377345561981,5.46372127532959,0.340000182390213,0.686886727809906,3.1056342124939,0.0,0.311286211013794,1.0,0.192386731505394,0.0,0.117851130664349,0.257157266139984,0.0,1.85053586959839,0.0,0.0,2.02000045776367,0.0,0.63245552778244,1.34458863735199,4.16992521286011,0.0,0.0,0.731650173664093,0.448296964168549,2.0,0.184874922037125,0.0,0.039283711463213,40.0,,0.056159932166338,,,-0.0182580482214689,20.2299995422363,,0.901047587394714,-0.0116461254656315,0.0,0.937443673610687,0.0,-0.000771599356085062,0.0,0.0,,1.0,1.06903564929962,0.0,0.00794073846191168,0.0,90.0,0.0,,,0.0,,77.0,0.0,4.88359355926514,0.5,,0.0,0.0833333358168602,7.11111116409302,6.59753942489624,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,2.0,289.010009765625,0.0,,,,0.0277777779847383,0.0320644564926624,0.820757329463959,0.0,0.0,,0.0,0.0,0.0,5.0,1.0,,0.0,9.0,9.77446937561035,0.0,0.333333343267441,9.33209228515625,0.0,0.0,420.4736328125,0.0,11.6641836166382,1.0,446.806182861328,,6.69023466110229,9.66418361663818,0.0
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.538451671600342,954.6337890625,5.37700986862183,9.99627590179443,0.0,0.0,833.53857421875,4.61657905578613,0.164266422390938,431.436798095703,0.0,3.93315386772156,0.0,0.0,0.0,0.0,3.25998306274414,0.0,0.0,2.51337766647339,5.98866558074951,0.491756230592728,1.37143313884735,3.54497408866882,0.0,0.650328814983368,0.666666686534882,0.220051839947701,0.0,0.810480415821075,0.681792080402374,0.0,0.0,0.0,0.0,2.49827432632446,0.0426901616156101,0.0,1.76662147045135,4.45943164825439,0.0,0.0,1.20831203460693,0.781921207904816,1.0,0.333568274974823,0.0,0.164222106337547,56.0,0.0,0.0548681356012821,0.0,0.0,-0.0177934989333153,20.2299995422363,0.0,1.44017744064331,-0.00858565140515566,0.0,2.34362530708313,0.0,-0.0010085750836879,0.0,0.0,0.0,2.0,3.03280854225159,0.0,-4.61583003925625e-05,0.0,140.0,0.0,0.0,0.0,0.0,0.0,99.0,0.0,8.73702907562256,0.400000005960464,0.0,0.0,0.151374712586403,7.63888883590698,10.127366065979,0.0,0.27130451798439,3.1640625,0.0,7.0,0.0,1.451247215271,290.010009765625,0.0,0.0,0.0,0.0,0.0518340393900871,0.068462461233139,0.852088451385498,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,1.0,0.0,15.0,11.7744693756104,0.0,2.38110160827637,12.3320922851562,0.0,0.0,626.8232421875,0.0,16.6641845703125,0.0,718.60205078125,0.0,7.68179845809937,15.9962759017944,2.0
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,77.774055480957,2.41421365737915,1.16618525981903,0.0,0.0,43.5082511901855,1.35355341434479,0.0,16.8470191955566,0.0,0.70710676908493,0.0,0.0,0.0,1.0,0.353553384542465,1.0,0.0,0.0,2.93877744674683,0.0,0.0,1.39365673065186,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.650913178920746,0.0,0.0,0.2356246560812,3.32192802429199,0.0,0.0,0.0645497217774391,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.10608883947134,0.0,0.0,-0.0167555343359709,23.7900009155273,0.0,0.0,-0.0390853472054005,0.0,0.0,0.0,0.00180173292756081,0.0,0.0,0.0,0.0,0.0,0.0,0.000994729925878346,0.0,20.0,0.0,0.0,0.0,1.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,61.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.551418423652649,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,1.0,2.0,5.35998821258545,1.0,0.0,4.16618537902832,0.0,1.0,128.36474609375,0.0,3.16618514060974,0.0,108.484382629395,1.0,4.12132024765015,2.16618514060974,0.0
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,1.71448707580566,635.586669921875,5.53702354431152,14.8230810165405,0.0,0.288675129413605,537.312866210938,5.50382852554321,0.433012694120407,325.811096191406,0.0,3.58490467071533,0.144337564706802,,0.0,0.0,2.4483540058136,0.0,0.0,1.93622601032257,5.89050817489624,0.435035198926926,1.01307117938995,3.11192059516907,0.0,0.417628526687622,1.0,0.300806999206543,0.0,0.534517824649811,0.395844787359238,0.0134987309575081,0.0,0.0,0.0,2.1903669834137,0.0357142873108387,0.0,1.31899738311768,4.58496236801147,0.00449957698583603,0.0,0.765069484710693,0.461895495653152,2.0,0.16195285320282,0.0,0.0629374012351036,58.0,0.0,0.358319878578186,,,-0.201477602124214,23.7900009155273,,2.30946588516235,0.044655941426754,0.0,2.58978915214539,0.0,0.0289988331496716,1.0,0.0,,2.0,3.20201301574707,0.0,0.0113197425380349,0.0,193.0,0.0,,,0.0,0.0,112.0,0.0,4.94145393371582,0.5,,0.0,0.0833333358168602,10.0833330154419,6.26120090484619,0.0,0.100592233240604,3.80622839927673,1.74706780910492,4.0,,2.77777767181396,124.040000915527,0.0,,,,0.0277777779847383,0.0277777779847383,0.771942436695099,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,1.0,15.0,16.8661212921143,1.0,0.5,13.9115409851074,1.15470051765442,0.0,440.087921142578,0.0,23.4176731109619,1.0,492.637237548828,,9.19023418426514,18.8230819702148,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.20511829853058,780.119567871094,6.01974439620972,18.0132789611816,1.0,0.0,712.9287109375,5.70230436325073,0.398974478244781,442.694610595703,0.0,4.09772968292236,0.0,,0.0,0.0,2.92551803588867,0.0,0.0,2.08057975769043,6.75947093963623,0.642356038093567,1.45856332778931,3.41554427146912,0.0,0.643627762794495,1.0,0.357958495616913,0.0,0.481853455305099,0.635187149047852,0.0,1.14471423625946,0.0,0.0,2.48500919342041,0.0604486875236034,1.5,1.60023438930511,4.70043992996216,0.0,0.0,0.908044517040253,0.545857548713684,3.0,0.23871710896492,0.0,0.0595029816031456,62.0,0.0,0.115718580782413,,,0.00488941185176373,68.2799987792969,,2.49942326545715,-0.00726375402882695,0.0,3.04623436927795,0.0,-0.00685753207653761,0.0,0.0,,1.0,3.673011302948,0.0,-0.0708917006850243,0.0,240.0,0.0,,,0.0,,123.0,0.0,1.65096366405487,0.5,,0.0,0.0680413842201233,11.0769233703613,5.85380077362061,0.0,0.146608799695969,4.48148155212402,0.0,3.0,,2.72108840942383,205.059997558594,0.0,,,,0.0240562614053488,0.0455728359520435,0.547506332397461,0.0,1.44224953651428,,0.0,0.0,0.25,5.0,0.0,,0.0,18.0,16.8178520202637,0.0,1.65096366405487,15.5462341308594,0.0,0.0,520.869018554688,0.0,21.5420475006104,1.0,590.211669921875,,10.0080718994141,21.4876613616943,0.0
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.788675129413605,795.302795410156,4.69837713241577,19.3019046783447,0.0,0.0,632.570495605469,4.27587413787842,0.16666667163372,346.881408691406,0.0,2.91976571083069,0.0,,0.0,0.0,2.08652830123901,0.0,0.0,1.57210290431976,6.72057580947876,0.585909008979797,0.603098630905151,3.52695441246033,0.0,0.657456278800964,0.666666686534882,0.466561853885651,0.0,0.328532844781876,0.691475987434387,0.0,0.0,1.0,0.0,2.77462959289551,0.0186339002102613,0.0,1.59130620956421,4.32192802429199,0.0,0.0,1.03501641750336,0.623056411743164,2.0,0.229705110192299,0.0,0.0710631236433983,46.0,,0.113161109387875,,,-0.0592368766665459,44.0800018310547,,1.38960480690002,0.0120586138218641,0.0,1.52280783653259,0.0,0.00657617952674627,0.0,0.0,,1.0,1.98179233074188,0.0,-0.0402447357773781,0.0,117.0,0.0,,,0.0,,80.0,0.0,3.53277564048767,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,6.4474196434021,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,166.029998779297,0.0,,,,0.0277777779847383,0.0684433579444885,0.639151751995087,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,11.0,54.3925476074219,0.0,1.65096366405487,16.1509532928467,0.0,1.0,597.243713378906,,25.3570938110352,0.0,648.301635742188,,7.56047773361206,23.3019046783447,0.0
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,1.12987625598907,993.983459472656,6.55774927139282,26.9880466461182,1.0,0.0,956.203857421875,5.8754825592041,0.287863373756409,703.240417480469,0.0,4.4484338760376,0.0,,0.0,0.0,3.22411012649536,0.0,0.0,2.65014052391052,7.94615077972412,0.659362733364105,1.38608133792877,3.96023225784302,0.0,0.765138983726501,0.75,0.404635220766068,0.0,0.636042535305023,0.862528324127197,0.0,0.646330416202545,1.0,0.0,2.84659814834595,0.0414203181862831,1.15470051765442,1.79688107967377,4.80735492706299,0.0,0.0,1.10475945472717,0.719706177711487,3.0,0.313050210475922,0.0,0.114158689975739,66.0,0.0,0.369688898324966,,,-0.185617685317993,60.439998626709,,2.36624550819397,0.13026137650013,0.0,3.30146932601929,0.0,-0.121132485568523,0.0,0.0,,1.0,4.91273880004883,0.0,-0.127798691391945,0.0,291.0,0.0,0.0,,0.0,0.0,144.0,0.0,1.65096366405487,0.428571432828903,0.0,0.0,0.0680413842201233,12.0714282989502,6.83080291748047,0.0,0.146608799695969,5.18559551239014,0.0,3.0,,2.99432897567749,218.059997558594,0.0,,,,0.0240562614053488,0.0500636547803879,0.895174264907837,0.0,0.814325273036957,,0.814325273036957,0.0,0.0,5.0,0.0,,0.0,20.0,25.170618057251,0.0,3.14734530448914,18.2211303710938,0.0,1.0,665.404541015625,0.0,26.113151550293,0.0,753.2607421875,0.0,10.7151784896851,27.3908576965332,0.0
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.40824830532074,970.084289550781,6.86370325088501,13.0523462295532,0.0,0.0,887.898559570312,5.17120838165283,0.0,665.654907226562,0.090909093618393,3.89817810058594,0.0,0.0,0.0,0.0,2.79443311691284,10.0,0.755928933620453,2.31893181800842,9.12019538879395,0.670820415019989,1.35105729103088,5.71386337280273,0.0,0.832455515861511,0.833333313465118,0.31622776389122,0.0,0.819035589694977,0.8805792927742,0.0,0.0,0.0,0.0,3.96773862838745,0.0,0.0,2.82184267044067,4.80735492706299,0.0,0.0,1.86629354953766,1.37442660331726,0.0,0.748259603977203,0.0,0.431649655103683,60.0,0.0,0.251008808612823,0.0,0.0,-0.135843008756638,58.5200004577637,0.0,0.866025388240814,-0.06846883893013,0.0,1.14982986450195,0.0,0.0499100051820278,0.0,0.0,0.0,0.0,1.43560826778412,0.0,0.0844330415129662,0.0,367.0,0.0,0.0,0.0,0.0,0.0,220.0,0.0,14.3451738357544,0.454545468091965,0.0,0.0,0.0833333358168602,12.0714282989502,0.0,0.0,0.117851130664349,7.3125,0.0,0.0,0.0,4.88888883590698,1262.0400390625,0.0,2.0,0.0,0.0,0.0500000007450581,0.0707106813788414,0.830419421195984,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,2.0,0.0,0.0,15.0,15.4399518966675,0.0,0.0,15.3294820785522,0.0,0.0,775.592712402344,2.0,17.3294811248779,8.0,823.873962402344,0.0,10.2257680892944,16.0247287750244,0.0
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.577350258827209,529.416748046875,6.70190715789795,13.9925518035889,2.0,0.0,488.577301025391,5.07215070724487,0.0,435.421325683594,0.0,3.20679569244385,0.0,0.0,0.0,0.0,2.25987219810486,6.0,0.0,1.06893193721771,8.87563419342041,0.16666667163372,0.632979512214661,5.01516723632812,0.142857149243355,0.201184466481209,0.833333313465118,0.117851130664349,0.090909093618393,0.47052201628685,0.142258897423744,0.0,2.66155052185059,2.0,0.0,2.81714916229248,0.0,0.81649661064148,1.62245213985443,4.80735492706299,0.0,0.0,1.00498795509338,0.513023793697357,0.0,0.27629292011261,0.0,0.149919837713242,54.0,0.0,0.536981642246246,0.0,0.0,-0.333402872085571,52.5999984741211,2.0,0.81649661064148,0.119543395936489,0.0,0.98559856414795,0.0,-0.0290765035897493,0.0,0.0,0.0,0.0,0.696923434734344,0.0,0.0309501327574253,0.0,401.0,0.0,0.0,0.0,0.0,0.0,216.0,0.0,5.00828838348389,0.454545468091965,0.0,0.0,0.0,14.0,4.55118703842163,0.0,0.0,9.55102062225342,0.0,0.0,0.0,9.37278079986572,779.039978027344,0.0,0.0,2.0,0.0,0.0,0.0,0.66148966550827,0.0,0.142857149243355,0.0,1.06904494762421,0.0,0.0,0.0,4.0,0.0,0.0,13.0,17.0978755950928,0.0,0.200000002980232,14.9925518035889,0.0,2.0,513.386962890625,0.0,17.5414905548096,4.0,508.504150390625,0.0,10.8115549087524,14.9925518035889,0.0
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.760079681873322,683.856628417969,4.19837713241577,15.9483203887939,0.0,0.0,516.554626464844,3.87279200553894,0.16666667163372,180.296020507812,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,5.94705104827881,0.600843489170074,0.504473328590393,3.09553408622742,0.0,0.642969727516174,0.666666686534882,0.417195379734039,0.0,0.0680413842201233,0.647317230701447,0.0,0.0,0.0,0.0,2.43936944007874,0.0422577112913132,0.0,1.44755816459656,4.16992521286011,0.0,0.0,0.889762163162231,0.45963317155838,3.0,0.184196949005127,0.0,0.0121987508609891,42.0,0.0,0.114974081516266,,,-0.022205026820302,20.2299995422363,,1.47827804088593,-0.0325732119381428,0.0,1.55802857875824,0.0,-0.00457754777744412,0.0,0.0,,0.0,2.07593297958374,0.0,-0.0225321538746357,0.0,84.0,0.0,0.0,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,0.0,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,97.0299987792969,0.0,,,,0.0240562614053488,0.0653127580881119,0.573747277259827,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,10.0,25.1999759674072,0.0,1.65096366405487,13.2355670928955,0.0,0.0,505.498382568359,0.0,20.471134185791,0.0,550.802978515625,0.0,6.85337114334106,21.4031200408936,0.0
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.606493055820465,688.863647460938,3.86017346382141,1.33209192752838,0.0,0.0,213.708572387695,3.65214371681213,0.117851130664349,34.421516418457,0.0,3.09164476394653,0.0,0.0,0.0,0.0,2.56276822090149,4.0,0.0,1.48591458797455,5.00769138336182,0.9964320063591,0.628882050514221,3.54102206230164,0.0,1.44535183906555,1.0,0.476200073957443,0.0,0.096225045621395,1.15643382072449,0.0,0.0,0.0,0.0,3.24220752716064,0.0527046285569668,0.0,2.70076560974121,4.0,0.0,0.0,2.21115040779114,1.20800042152405,0.0,0.440820276737213,0.0,0.0430331490933895,44.0,0.0,0.0752639174461365,0.0,0.0,-0.0240267813205719,20.2299995422363,0.0,1.3480498790741,-0.011879407800734,0.0,1.95994281768799,0.0,-0.0016848286613822,0.0,0.0,0.0,0.0,1.81275022029877,0.0,-4.09425483667292e-05,2.0,54.0,0.214076176285744,0.0,0.0,0.0,0.0,54.0,0.0,3.14734530448914,0.5,0.0,0.0,0.451723903417587,4.83950614929199,8.2033634185791,0.0,0.657065689563751,1.4911242723465,0.0,0.0,0.0,0.622837364673615,385.010009765625,0.214076176285744,0.0,0.0,0.0,0.398532003164291,0.506616294384003,0.57368403673172,3.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,1.0,0.0,5.0,8.77446937561035,0.0,1.88988161087036,9.33209228515625,0.0,0.0,416.158935546875,0.0,13.6641836166382,0.0,491.715637207031,0.0,5.56047773361206,5.99627590179443,0.0
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.802749454975128,598.121948242188,4.59142303466797,10.6641836166382,4.0,0.0,543.469909667969,3.94056367874146,0.272165536880493,375.974487304688,0.0,2.33461785316467,0.0,0.0,0.0,0.0,1.76980030536652,2.0,0.0,0.666666686534882,7.4633412361145,1.15946340560913,0.0,3.95825433731079,0.0,1.6075963973999,0.666666686534882,0.621807038784027,1.88988161087036,0.0,0.968582808971405,0.0,2.30940103530884,0.0,0.0,3.14892935752869,0.210818514227867,4.61880207061768,1.68478047847748,4.32192802429199,0.0,0.0,1.22815263271332,0.230940103530884,0.0,0.0,0.0,0.0,40.0,0.0,0.182133629918098,0.0,0.0,-0.0790947452187538,23.4699993133545,0.0,1.49686074256897,-0.0810563489794731,0.0,2.12858986854553,0.0,0.094440884888172,0.0,0.0,0.0,0.0,1.64746475219727,0.0,-0.00999803934246302,0.0,124.0,0.0,0.0,0.0,0.0,0.0,72.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0,10.0,1.63299322128296,0.0,0.0,4.76033067703247,0.0,0.0,0.0,3.70247936248779,694.02001953125,0.0,1.0,0.0,0.0,0.0,0.0,0.830256998538971,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,11.0,11.1344566345215,0.0,0.5,9.83064746856689,0.0,0.0,497.759918212891,0.0,12.1630182266235,6.0,512.032104492188,0.0,8.14626407623291,11.5534658432007,0.0
-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,0.666666686534882,1795.0126953125,8.93265342712402,21.6647415161133,0.0,0.0,1724.3916015625,7.48294544219971,0.16666667163372,1408.36169433594,0.0,6.38832187652588,0.0,,0.0,0.0,5.33424663543701,0.0,0.0,4.43013048171997,9.95276737213135,0.651367247104645,2.4943151473999,6.01259756088257,0.0,0.853179216384888,1.0,0.295766115188599,0.0,1.92760765552521,0.941291570663452,0.0,0.0,0.0,0.0,4.14011859893799,0.0430331490933895,0.0,2.88820123672485,5.16992521286011,0.0,0.0,1.97408437728882,1.3435115814209,4.0,0.620542407035828,0.0,0.388428390026093,92.0,0.0,0.0749742612242699,0.0,0.0,-0.0335966683924198,12.8900003433228,0.0,1.84236586093903,-0.00958143826574087,0.0,2.95819163322449,0.0,0.00394858559593558,0.0,0.0,,2.0,4.02241134643555,0.0,0.00147627212572843,0.0,621.0,0.0,0.0,,0.0,0.0,304.0,0.0,19.704891204834,0.5,1.0,0.0,0.287457466125488,13.0050001144409,17.0738658905029,0.0,0.214076176285744,6.43787002563477,0.0,13.0,0.0,3.32179927825928,783.010009765625,0.0,0.0,0.0,,0.0856666043400764,0.0535915903747082,0.927175343036652,0.0,0.0,,0.0,0.0,0.0,15.0,0.0,0.0,0.0,25.0,18.3599872589111,0.0,2.94168281555176,20.3323707580566,0.0,0.0,1182.35034179688,0.0,26.6647415161133,0.0,1358.77526855469,0.0,12.2088956832886,25.8309268951416,0.0
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.926776707172394,807.718505859375,6.6819806098938,28.2189464569092,3.0,0.176776692271233,790.220275878906,5.12132024765015,0.0,720.290954589844,0.0,3.3409903049469,0.0,1.0,0.0,0.0,2.56066012382507,5.0,0.0,1.24371838569641,10.8809242248535,0.742693245410919,0.728553414344788,7.44073677062988,0.5,1.14154875278473,0.800000011920929,0.456663846969604,0.381571412086487,0.426776707172394,1.00915479660034,0.05592967197299,3.74262523651123,0.0,0.0,5.5915355682373,0.0,0.0,4.09670829772949,4.80735492706299,0.0,0.0,3.15254950523376,2.18748736381531,0.0,1.37570118904114,0.0,0.932046473026276,56.0,0.0,0.444515347480774,0.0,0.0,-0.403440684080124,95.9400024414062,1.0,1.43566012382507,0.353955000638962,0.0,2.31066012382507,0.0,-0.172457680106163,0.0,0.0,0.0,0.0,1.73299515247345,0.0,-0.100829318165779,0.0,356.0,0.0,0.0,0.0,0.0,0.0,180.0,0.0,2.70865225791931,0.444444447755814,0.0,0.0,0.0,14.0,0.0,0.0,0.0,8.31999969482422,0.0,0.0,0.0,7.03999996185303,842.059997558594,0.0,0.0,2.0,0.0,0.0,0.0,0.84816974401474,0.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,34.2293281555176,0.0,0.0,31.8642425537109,0.0,0.0,744.970886230469,0.0,35.4026641845703,8.0,750.739501953125,0.0,10.8639612197876,31.5284862518311,0.0
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.666666686534882,232.482452392578,2.64273452758789,0.0,3.0,0.0,126.55876159668,2.48803377151489,0.333333343267441,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.73205089569092,0.910683631896973,0.0,2.39871740341187,0.0,0.0,0.5,0.52578341960907,1.14471423625946,0.0,0.0,0.0,0.0,0.0,0.0,2.10313367843628,0.19245009124279,4.24264049530029,1.05156683921814,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.0269859880208969,0.0,0.0,-0.0086546540260315,26.0200004577637,0.0,1.33333337306976,-0.00449029682204127,0.0,0.0,0.0,-0.000348042667610571,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,29.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,294.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.191823378205299,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,6.35998821258545,0.0,1.0,5.16618537902832,0.0,0.0,239.745712280273,1.0,6.33237028121948,3.0,225.758651733398,0.0,5.154700756073,4.33237028121948,0.0
-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%2C1-2H3,0.743570029735565,1343.42150878906,9.70190715789795,31.3134708404541,2.0,0.0,1391.48449707031,7.55829763412476,0.248005643486977,1276.85510253906,0.0,5.86270046234131,0.0,,0.0,0.0,4.46201848983765,6.0,0.0,3.31807971000671,12.1850347518921,0.505391359329224,2.07509207725525,7.13541078567505,0.200000002980232,0.659422278404236,0.857142865657806,0.227670907974243,0.0769230797886848,1.24196720123291,0.714704036712646,0.0,3.55308365821838,2.0,0.0,4.52452898025513,0.0448895953595638,1.24957597255707,2.82898664474487,5.32192802429199,0.0,0.0,1.61302578449249,0.969862282276154,2.0,0.51934140920639,0.0,0.285608470439911,88.0,0.0,0.545336365699768,0.0,,-0.363818198442459,52.5999984741211,,1.94548285007477,0.193818584084511,0.0,3.09814167022705,0.0,-0.032525472342968,0.0,0.0,,2.0,4.37448453903198,0.0,-0.324566423892975,0.0,912.0,0.0,0.0,,0.0,0.0,370.0,0.0,10.3424243927002,0.461538463830948,0.0,0.0,0.0833333358168602,18.0499992370605,11.9466505050659,0.0,0.096225045621395,10.6875,0.0,4.0,,6.54934597015381,1384.0400390625,0.0,0.0,,,0.0277777779847383,0.0277777779847383,0.697412610054016,0.0,0.200000002980232,,1.26491105556488,0.0,0.0,4.0,4.0,,0.0,26.0,23.0978755950928,0.0,3.96540641784668,21.9925518035889,0.0,2.0,1005.46380615234,0.0,27.5414905548096,4.0,1093.39733886719,0.0,14.7946825027466,29.9851036071777,0.0
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.5,589.866333007812,4.30453062057495,5.0,2.0,0.0,456.686920166016,3.6421070098877,0.16666667163372,221.348648071289,0.0,2.59263896942139,0.0,,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,5.96410179138184,0.636894524097443,0.451184451580048,3.35405921936035,0.0,0.51089733839035,0.666666686534882,0.38490018248558,0.5,0.235702261328697,0.42459636926651,0.0,2.68246150016785,0.0,0.0,2.56538414955139,0.096225045621395,2.82842707633972,1.46623921394348,4.16992521286011,0.0,0.0,0.837939083576202,0.478822350502014,1.0,0.165337100625038,0.0,0.0740740746259689,40.0,0.0,0.00105927919503301,,,-0.000127162595163099,0.0,,1.04044008255005,-0.000321628234814852,0.0,1.05473780632019,0.0,-7.63912903494202e-05,0.0,0.0,,1.0,1.04044008255005,0.0,-4.38154120274703e-06,1.0,88.0,0.0,,,0.0,0.0,69.0,0.0,6.08364343643188,0.400000005960464,,0.0,0.102062076330185,7.11111116409302,4.74510288238525,0.0,0.0589255653321743,3.23966932296753,0.0,5.0,,2.0,369.0,0.0,,,,0.0320750139653683,0.0185185186564922,0.630860924720764,1.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,9.0,9.0,0.0,1.0,9.0,0.0,0.0,469.146789550781,0.0,11.0,2.0,497.826446533203,,6.69023466110229,9.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.15470051765442,1599.27185058594,5.46410179138184,58.8057632446289,0.0,0.0,1551.85754394531,5.154700756073,0.666666686534882,752.326538085938,0.0,4.97606754302979,0.0,,0.0,0.0,2.87293410301208,0.0,0.0,1.65868926048279,9.11668109893799,2.30384564399719,0.829344630241394,4.55834054946899,0.0,2.87501883506775,0.25,0.764585077762604,0.0,0.222222223877907,3.63859963417053,0.0,0.0,0.0,0.0,3.80834031105042,0.384815126657486,0.0,3.44343066215515,4.58496236801147,0.0,0.0,1.72171533107758,0.860857665538788,6.0,0.383553832769394,0.0,0.0962037816643715,60.0,,0.226349651813507,,,-0.00179769203532487,20.2299995422363,,3.64273452758789,-0.111216224730015,0.0,4.97606754302979,0.0,-0.0553342513740063,0.0,0.0,,0.0,7.01965713500977,0.0,-4.31625630881172e-06,0.0,174.0,0.0,,,0.0,,102.0,0.0,0.0,0.200000002980232,,0.0,0.0370370373129845,10.0833330154419,0.0,0.0,0.222222223877907,3.3950617313385,0.0,0.0,,1.5625,37.060001373291,0.0,,,,0.015625,0.0955731347203255,0.395747035741806,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,21.0,51.3382377624512,0.0,9.1254653930664,22.0907783508301,0.0,0.0,991.575927734375,0.0,38.1815567016602,0.0,1146.26867675781,,9.46410179138184,77.8965454101562,0.0
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.40824830532074,254.70182800293,3.27005553245544,5.44227266311646,2.0,0.0,170.074371337891,2.53607535362244,0.0,115.966453552246,0.0,1.13502776622772,0.0,0.0,0.0,0.0,0.61237245798111,3.0,0.0,0.40824830532074,6.92717218399048,0.223606795072556,0.0,3.01243877410889,0.0,0.15811388194561,999.0009765625,0.31622776389122,0.5,0.0,0.179284289479256,0.0,2.0800838470459,0.0,0.0,2.22377610206604,0.0,0.0,1.00621938705444,4.0,0.0,0.0,0.495512068271637,0.358568578958511,0.0,0.0,0.0,0.0,24.0,0.0,0.140168607234955,0.0,0.0,-0.0810559466481209,3.24000000953674,0.0,0.288675129413605,0.0127998143434525,0.0,0.20412415266037,0.0,-0.0405138731002808,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0674254223704338,0.0,7000000000.0,0.0,0.0,0.0,0.0,0.0,-884901888.0,0.0,2.38110160827637,0.999000012874603,0.0,0.0,0.0,10.8888893127441,0.0,0.0,0.0,7.0,0.0,0.0,0.0,11.25,305.029998779297,0.0,1.0,0.0,1.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,23.7854957580566,0.0,0.0,8.45029354095459,0.0,0.0,305.032531738281,0.0,8.11792278289795,2.0,274.638977050781,0.0,5.69867038726807,6.11792278289795,0.0
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,1.24357008934021,1159.99279785156,8.00643730163574,30.0885906219482,2.0,0.0,1201.1923828125,6.91592264175415,0.405714482069016,967.086853027344,0.0,5.67549467086792,0.0,,0.0,0.0,3.88879680633545,0.0,0.0,3.02648329734802,9.12875461578369,0.70336240530014,1.9883234500885,4.45978212356567,0.142857149243355,0.81500232219696,0.800000011920929,0.340652972459793,0.111111111938953,1.28085112571716,0.83116090297699,0.0,1.34164083003998,2.0,0.0,2.97220134735107,0.0553092062473297,2.45254445075989,2.02083516120911,5.08746290206909,0.0,0.0,1.21008813381195,0.737505972385406,3.0,0.362695246934891,0.0,0.181199073791504,80.0,0.0,0.62351667881012,1.0,,-0.378775507211685,86.7399978637695,,3.06308436393738,0.235454678535461,0.0,4.1180157661438,0.0,-0.119339421391487,0.0,0.0,,2.0,5.59544849395752,0.0,-0.134551256895065,0.0,512.0,0.0,0.0,,0.0,0.0,221.0,0.0,1.65096366405487,0.444444447755814,0.0,0.0,0.0680413842201233,15.0588235855103,8.09800910949707,0.0,0.117851130664349,6.80529308319092,0.0,3.0,,3.72889423370361,404.070007324219,0.0,0.0,,,0.0240562614053488,0.0348145477473736,0.755145967006683,0.0,1.24381601810455,,1.76716732978821,0.0,0.0,4.0,0.0,,0.0,26.0,22.0068016052246,0.0,4.50879764556885,20.2656688690186,0.0,2.0,754.697692871094,0.0,27.6483287811279,0.0,863.143127441406,0.0,12.9996356964111,31.1478443145752,0.0
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.471404522657394,528.894348144531,3.80453038215637,7.9847674369812,0.0,0.0,373.115783691406,3.23902487754822,0.16666667163372,80.9054412841797,0.0,2.54033637046814,0.0,0.0,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,5.59043884277344,0.544652760028839,0.333333343267441,2.89273476600647,0.0,0.404314607381821,0.333333343267441,0.284127235412598,0.0,0.0833333358168602,0.347976624965668,0.0,0.0,0.0,0.0,2.06447649002075,0.0566946715116501,0.0,1.35039246082306,4.0,0.0,0.0,0.627931296825409,0.344017654657364,2.0,0.103760436177254,0.0,0.0188982244580984,36.0,0.0,0.161398991942406,0.0,0.0,-0.0698763430118561,33.1199989318848,0.0,1.13807117938995,-0.0459087863564491,0.0,1.04044008255005,0.0,0.055652778595686,0.0,0.0,1.0,0.0,1.13807117938995,0.0,-0.0205671451985836,0.0,60.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,2.38110160827637,0.25,1.0,0.0,0.0833333358168602,6.125,2.94168281555176,0.0,0.16666667163372,2.51999998092651,0.0,3.0,0.0,1.48760330677032,88.0299987792969,0.0,0.0,0.0,0.0,0.0215165745466948,0.0518802180886269,0.48992583155632,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,8.0,52.3925476074219,0.0,1.0,14.3171377182007,0.0,2.0,418.745025634766,0.0,23.4074821472168,0.0,445.874176025391,0.0,5.98312759399414,28.2190704345703,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,76.2373657226562,2.41421365737915,1.33209192752838,1.0,0.0,42.6425933837891,1.35355341434479,0.0,16.088550567627,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,2.0,0.0,0.0,3.3998122215271,0.0,0.0,1.85105729103088,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.955341815948486,0.0,0.0,0.406526267528534,3.32192802429199,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.132066667079926,0.0,0.0,-0.0442660227417946,17.0699996948242,1.0,0.0,-0.0192874670028687,0.0,0.0,0.0,-0.0023360603954643,0.0,0.0,0.0,0.0,0.0,0.0,-0.00014378092600964,0.0,20.0,0.0,0.0,0.0,1.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,124.01000213623,0.0,0.0,0.0,0.0,0.0,0.0,0.638643324375153,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,5.77446889877319,0.0,0.0,4.33209180831909,0.0,1.0,126.468162536621,0.0,3.33209204673767,1.0,107.010704040527,0.0,4.12132024765015,2.33209204673767,0.0
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.910683631896973,1584.22985839844,5.25402021408081,17.5695514678955,0.0,0.0,1152.43151855469,5.01495981216431,0.0833333358168602,667.251220703125,0.0,3.81227850914001,0.0,,0.0,0.0,3.29027557373047,0.0,0.0,2.49594521522522,8.00967979431152,1.28032231330872,1.43803977966309,4.93773174285889,0.0,1.85782849788666,1.0,0.912269353866577,0.0,0.850435793399811,2.1601881980896,0.0,0.0,0.0,0.0,4.70416975021362,0.0510310381650925,0.0,3.090651512146,4.45943164825439,0.0,0.0,2.47024846076965,1.77303957939148,3.0,0.906905889511108,0.0,0.579456865787506,58.0,0.0,0.104978561401367,,,-0.0729134604334831,79.9300003051758,,1.58205497264862,0.0307510402053595,0.0,2.52096581459045,0.0,-0.022639213129878,0.0,0.0,,0.0,3.1835150718689,0.0,0.0245623905211687,0.0,143.0,0.096225045621395,0.0,,0.0,1.0,107.0,0.0,1.65096366405487,0.5,0.0,0.0,0.300349175930023,7.63888883590698,6.4474196434021,0.0,0.435857951641083,2.80276823043823,0.0,3.0,,1.451247215271,214.039993286133,0.0883883461356163,0.0,,,0.244703739881516,0.290139883756638,0.914123237133026,1.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,13.0,31.3282470703125,0.0,2.80396580696106,19.2934627532959,0.0,0.0,1006.36181640625,0.0,34.9300956726074,0.0,1163.3671875,0.0,7.84493494033813,23.9149856567383,0.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,1.04875481128693,1320.0009765625,5.03658103942871,37.2831878662109,0.0,0.0,1200.6396484375,4.76762008666992,0.494387745857239,541.991394042969,0.0,4.19739627838135,0.0,,0.0,0.0,2.53098058700562,0.0,0.0,1.52339267730713,8.19027423858643,1.72480487823486,0.753461480140686,4.13381242752075,0.0,1.86332905292511,0.666666686534882,0.682968974113464,0.0,0.181443691253662,2.45481300354004,0.0,0.0,0.0,0.0,3.4521815776825,0.267408579587936,0.0,2.74979710578918,4.45943164825439,0.0,0.0,1.4157600402832,0.812574446201324,5.0,0.318315088748932,0.0,0.0700169950723648,54.0,0.0,0.139836192131042,0.0,,-0.0080687515437603,26.0200004577637,0.0,2.88704609870911,-0.0597498714923859,0.0,3.69016051292419,0.0,-0.029264448210597,0.0,0.0,,0.0,5.03910875320435,0.0,-0.00505507923662663,0.0,140.0,0.0,0.0,,0.0,0.0,89.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0453609228134155,9.09090900421143,3.04182171821594,0.0,0.226804599165916,3.1640625,0.0,1.0,,1.60000002384186,86.0500030517578,0.0,0.0,0.0,,0.0180421955883503,0.092248372733593,0.548416256904602,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,0.0,0.0,17.0,42.2110023498535,0.0,6.08364343643188,18.9731349945068,0.0,0.0,858.806213378906,1.0,31.9462699890137,0.0,975.056274414062,0.0,8.59385776519775,53.2563209533691,0.0
-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-1,1.40344786643982,1475.90795898438,8.01974487304688,34.0570487976074,0.0,0.0,1528.11572265625,7.52272844314575,0.540411472320557,1168.08032226562,0.0,6.03243446350098,0.0,0.0,0.0,0.0,5.03968477249146,0.0,0.0,4.05884408950806,8.91417217254639,0.700938820838928,2.9439594745636,4.33221101760864,0.0,0.897090971469879,999.0009765625,0.347972601652145,0.0,1.65479731559753,1.04515826702118,0.0,0.0,0.0,0.0,3.09962177276611,0.060983806848526,0.0,2.13258790969849,5.32192802429199,0.0,0.0,1.44619250297546,0.989161133766174,3.0,0.484936118125916,0.0,0.252273172140121,88.0,0.0,0.315698623657227,2.0,0.0,0.013379342854023,114.699996948242,4.0,3.37307858467102,-0.0538613796234131,0.0,5.28289127349854,0.0,-0.0804107561707497,0.0,0.0,0.0,0.0,7.81871652603149,0.0,-0.0872345045208931,2.0,54000001024.0,0.0,0.0,0.0,0.0,0.0,1640261632.0,0.0,4.50879764556885,0.999000012874603,0.0,0.0,0.128694251179695,22.2839508056641,10.5838384628296,0.0,0.258114278316498,9.1065092086792,0.0,5.0,0.0,4.4963264465332,349.100006103516,0.0,0.0,0.0,0.0,0.0458199754357338,0.064748540520668,,0.0,2.25160002708435,0.0,0.0,0.0,0.25,0.0,8.0,0.0,0.0,29.0,28.8050441741943,0.0,6.08364343643188,20.8783264160156,0.0,0.0,864.517761230469,0.0,30.2062301635742,0.0,1031.89477539062,0.0,12.5769853591919,34.0374031066895,2.0
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,1.5391491651535,1532.45581054688,5.23489475250244,6.4985556602478,0.0,0.176776692271233,1112.50512695312,5.72821569442749,0.0,374.199279785156,0.0,4.34442329406738,0.0,0.0,0.0,0.0,4.54365921020508,6.0,0.0,3.43781685829163,7.05204153060913,1.81947922706604,2.67336773872375,5.02357006072998,0.0,3.80547738075256,0.333333343267441,1.22216188907623,0.0,1.35882472991943,4.96651601791382,0.102062076330185,0.0,0.0,0.0,5.2799277305603,0.0,0.0,4.08560419082642,4.45943164825439,0.0,0.0,4.17763376235962,3.22649216651917,0.0,2.37450933456421,0.0,1.27255165576935,68.0,0.0,0.0250725504010916,0.0,0.0,-0.00619121035560966,26.0200004577637,0.0,2.1855046749115,-0.00590305589139462,0.0,4.68759679794312,0.0,-0.000406366802053526,1.0,0.0,0.0,0.0,6.07968759536743,0.0,-3.56415366695728e-05,4.0,124.0,0.0,0.0,0.0,0.0,0.0,91.0,0.0,6.52912902832031,0.25,0.0,0.0,0.244818076491356,6.50887584686279,10.3923044204712,0.0,0.696114242076874,1.83673465251923,3.46410155296326,0.0,0.0,0.87791496515274,790.010009765625,0.0,0.0,0.0,0.0,0.244818076491356,0.621399641036987,0.486600309610367,3.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,15.0,11.3599882125854,0.0,1.5,13.1661853790283,1.5,0.0,811.104614257812,1.0,21.498556137085,0.0,999.517272949219,0.0,7.47469139099121,15.498556137085,0.0
-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%2Fs1,2.56078720092773,3721.16259765625,10.2873649597168,41.9925537109375,4.0,0.235702261328697,4108.52294921875,10.3335494995117,1.25924348831177,3375.8896484375,0.0,8.98092079162598,0.249296993017197,0.0,0.0,0.0,7.22001552581787,6.0,0.0,5.74754571914673,14.4848537445068,4.8248929977417,4.27081966400146,8.92723751068115,0.0,7.69778823852539,1.0,2.07258558273315,1.06624269485474,3.32086515426636,10.2784471511841,0.219913199543953,7.41192483901978,3.0,0.0,8.53961753845215,0.733939111232758,6.50168895721436,7.06827259063721,5.45943164825439,0.138051629066467,2.30940103530884,5.60057640075684,4.08029556274414,0.0,2.96027112007141,0.5,2.09733986854553,124.0,0.0,0.194334834814072,0.0,0.0,-0.09685567766428,37.2999992370605,1.0,6.67987442016602,0.0181352011859417,0.0,10.3507375717163,0.0,-0.00550732528790832,2.0,0.0,0.0,2.0,14.9735403060913,0.0,-0.0188785586506128,3.0,943.0,0.0,0.0,0.0,2.0,0.0,354.0,2.0,9.12534141540527,0.5,0.0,0.0,0.167184934020042,16.84375,16.7050762176514,0.0,0.492719799280167,5.81717443466187,6.39922857284546,0.0,0.0,2.60631012916565,2454.02001953125,0.0,0.0,0.0,0.0,0.126718387007713,0.380856037139893,0.923486530780792,3.0,0.5,0.0,0.0,0.0,0.0,2.0,6.0,1.0,0.0,45.0,23.5489387512207,0.0,4.77054214477539,24.6641845703125,4.79417181015015,1.0,1961.06262207031,0.0,39.4386520385742,4.0,2405.86889648438,0.0,16.1209564208984,46.9925537109375,0.0
-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,0.98144119977951,1619.15881347656,7.77100372314453,23.3283672332764,0.0,0.117851130664349,1642.61169433594,6.52923965454102,0.488641947507858,1304.64587402344,0.0,5.8373966217041,0.117851130664349,,0.0,0.0,4.43479299545288,0.0,0.0,3.32569861412048,8.79806613922119,0.936822950839996,1.65226519107819,5.08364915847778,0.0,1.21835017204285,1.0,0.396871775388718,0.0,1.14184153079987,1.24099361896515,0.0279508493840694,2.67182993888855,0.0,1.0,3.58679866790771,0.116202265024185,0.666666686534882,2.59201455116272,5.0,0.0186339002102613,0.5,1.69204354286194,1.06320285797119,2.0,0.447173774242401,0.0,0.253213882446289,80.0,0.0,0.091385506093502,0.0,,-0.0436969622969627,20.2299995422363,,2.97590184211731,-0.00435632048174739,0.0,4.71365213394165,0.0,0.0021397341042757,1.0,0.0,,2.0,5.68887901306152,0.0,0.000201807095436379,1.0,412.0,0.0,0.0,,0.0,0.0,203.0,0.0,16.6514511108398,0.5,0.0,0.0,0.20412415266037,12.4567470550537,9.06131935119629,0.0,0.102062076330185,5.55765581130981,4.45618438720703,10.0,,2.6514048576355,601.010009765625,0.0,0.0,,,0.0641500279307365,0.0320750139653683,0.772931098937988,0.0,0.0,,0.0,1.0,0.0,10.0,0.0,,1.0,25.0,16.7744693756104,1.0,0.5,17.3320922851562,2.0,0.0,1028.39196777344,0.0,23.9962768554688,0.0,1187.21118164062,0.0,11.4328746795654,26.6604595184326,0.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.577350258827209,435.537506103516,3.78769373893738,8.2158145904541,0.0,0.0,292.399688720703,3.37694931030273,0.0,97.0791244506836,0.0,2.19858479499817,0.0,0.0,0.0,0.0,1.73736357688904,0.0,0.0,0.971404492855072,4.76037120819092,0.219908773899078,0.451184451580048,2.4817841053009,0.0,0.25135412812233,0.333333343267441,0.20412003993988,0.0,0.0,0.192774698138237,0.0,0.0,0.0,0.0,1.70575821399689,0.0,0.0,0.910911679267883,4.0,0.0,0.0,0.556878983974457,0.264094859361649,2.0,0.0924375131726265,0.0,0.0,36.0,0.0,0.159899801015854,0.0,0.0,-0.115299142897129,33.1199989318848,0.0,0.741581618785858,0.0677288994193077,0.0,1.09341299533844,0.0,-0.0390674099326134,0.0,0.0,0.0,0.0,1.02022004127502,0.0,0.00668775010854006,0.0,61.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,2.38110160827637,0.25,1.0,0.0,0.0833333358168602,6.125,3.30192732810974,0.0,0.16666667163372,2.51999998092651,0.0,3.0,0.0,1.79999995231628,88.0299987792969,0.0,0.0,0.0,1.0,0.0215165745466948,0.0340200066566467,0.450983196496964,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,7.0,16.8472099304199,0.0,0.5,10.6161994934082,0.0,2.0,349.284240722656,0.0,15.6119384765625,0.0,370.818786621094,0.0,5.98312759399414,11.7338438034058,0.0
-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%2C1-5H3,1.91957592964172,1464.86462402344,8.8979959487915,41.7638168334961,5.0,0.176776692271233,1459.27624511719,8.19718456268311,0.16666667163372,1386.63256835938,0.0,5.50829362869263,0.0,1.0,0.0,0.0,4.7468409538269,2.0,0.0,3.09187316894531,13.7544717788696,1.90711963176727,2.04244256019592,8.89717674255371,1.5,2.66581845283508,0.800000011920929,1.44108521938324,1.54871988296509,1.26112627983093,2.37209272384644,0.111803397536278,3.25366878509521,0.0,0.0,7.16955280303955,0.0577350258827209,5.53954696655273,4.55974721908569,5.24792766571045,0.0,0.0,3.38412761688232,1.54264938831329,3.0,0.986797273159027,0.0,0.517177760601044,90.0,0.0,0.543546617031097,0.0,0.0,-0.45906063914299,95.370002746582,0.0,3.01612949371338,0.413914769887924,0.5,4.7674298286438,0.0,-0.362432897090912,0.0,0.0,0.0,0.0,5.52602338790894,0.0,0.218080326914787,1.0,720.0,0.0,0.0,1.0,0.0,0.0,266.0,0.0,0.646330416202545,0.444444447755814,2.0,0.0,0.0680413842201233,17.0526313781738,3.08086538314819,0.0,0.155437618494034,7.69526624679565,0.0,1.0,0.0,5.47919130325317,1258.06994628906,0.0,0.0,3.0,0.0,0.0144337564706802,0.0286596473306417,0.748925566673279,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,26.0,33.8215484619141,0.0,2.94168281555176,33.8517189025879,0.0,2.0,1001.29431152344,0.0,43.4697799682617,7.0,1111.78576660156,0.0,14.4662551879883,41.4071273803711,0.0
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.577350258827209,491.501800537109,3.78769373893738,2.0,2.0,0.0,330.009063720703,3.3650438785553,0.0,89.550033569336,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,5.30940103530884,0.38490018248558,0.333333343267441,2.82136726379395,0.0,0.303561210632324,0.666666686534882,0.333333343267441,0.200000002980232,0.0,0.414672315120697,0.0,3.26598644256592,0.0,0.0,2.15470051765442,0.0,2.0,1.21823346614838,4.0,0.0,0.0,0.636894524097443,0.52578341960907,2.0,0.111111111938953,0.0,0.0,36.0,,0.00292761926539242,,,-0.00091627036454156,0.0,,0.81649661064148,-0.00011880823149113,0.0,0.760079681873322,0.0,-2.99999337585177e-05,0.0,0.0,,2.0,1.13807117938995,0.0,-0.00134500139392912,0.0,62.0,0.0,,,0.0,,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,268.0,0.0,,,,0.0277777779847383,0.0555555559694767,0.541871786117554,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,7.0,8.0,0.0,0.333333343267441,8.0,0.0,0.0,392.244659423828,0.0,10.0,2.0,412.980255126953,,5.98312759399414,7.0,0.0
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.20412415266037,360.330718994141,3.9318516254425,3.88555788993835,0.0,0.0,248.425170898438,2.91228413581848,0.0,80.5889587402344,0.0,2.30209517478943,0.0,0.0,0.0,0.0,1.59538793563843,0.0,0.0,1.10517168045044,4.24221324920654,0.137872412800789,0.348461717367172,2.28479218482971,0.0,0.122014082968235,0.666666686534882,0.096225045621395,0.0,0.144337564706802,0.0806151106953621,0.0,0.0,0.0,0.0,1.40420973300934,0.0,0.0,0.820497274398804,4.0,0.0,0.0,0.445679992437363,0.239010274410248,1.0,0.0489747859537601,0.0,0.0117121394723654,34.0,0.0,0.219635352492332,0.0,0.0,-0.0921366959810257,29.9599990844727,1.0,0.492799282073975,0.000681488832924515,0.0,0.594861328601837,0.0,-0.0765260607004166,0.0,0.0,0.0,1.0,0.492799282073975,0.0,0.0862133204936981,0.0,64.0,0.0,0.0,0.0,1.0,0.0,60.0,0.0,4.94145393371582,0.400000005960464,1.0,0.0,0.102062076330185,6.125,3.49413561820984,0.0,0.0721687823534012,3.11111116409302,0.0,4.0,0.0,1.79999995231628,113.019996643066,0.0,0.0,0.0,0.0,0.0248451996594667,0.0143443830311298,0.762246966362,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,7.0,9.13445663452148,0.0,0.0,8.66446208953857,0.0,3.0,304.821563720703,0.0,9.66446208953857,0.0,321.233123779297,0.0,5.81999111175537,7.99655437469482,0.0
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.40824830532074,357.642852783203,4.27005577087402,5.16618537902832,2.0,0.0,273.8193359375,3.24318218231201,0.0,218.594940185547,0.0,1.63502776622772,0.0,0.0,0.0,0.0,0.979362547397614,5.0,0.0,0.567513883113861,6.69023466110229,0.16666667163372,0.306186228990555,4.026038646698,0.0,0.117851130664349,0.75,0.235702261328697,0.142857149243355,0.20412415266037,0.0833333358168602,0.0,3.20884418487549,0.0,0.0,2.82661914825439,0.0,0.81649661064148,1.513019323349,4.16992521286011,0.0,0.0,0.893089532852173,0.5065096616745,0.0,0.263049721717834,0.0,0.160987630486488,32.0,0.0,0.0270459596067667,0.0,0.0,-0.008552186191082,26.0200004577637,0.0,0.288675129413605,-0.00479573383927345,0.0,0.20412415266037,0.0,-0.000169157283380628,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-5.81604672333924e-06,0.0,114.0,0.0,0.0,0.0,0.0,0.0,87.0,0.0,5.67623996734619,0.428571432828903,0.0,0.0,0.0,9.0,1.91925978660583,0.0,0.0,6.125,0.0,0.0,0.0,8.0,657.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.477324694395065,1.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,6.0,9.35998821258545,0.0,0.0,8.16618537902832,0.0,0.0,397.029541015625,1.0,8.33237075805664,2.0,376.363250732422,0.0,7.11288404464722,6.16618537902832,0.0
-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%2Fs1,2.56078720092773,3714.4404296875,10.2873649597168,41.9925537109375,4.0,0.235702261328697,4100.34765625,10.3335494995117,1.25924348831177,3376.17309570312,0.0,8.98092079162598,0.249296993017197,0.0,0.0,0.0,7.22001552581787,7.0,0.0,5.74754571914673,14.537260055542,4.80327558517456,4.27081966400146,8.8904914855957,0.0,7.94043684005737,1.0,2.03974747657776,1.06624269485474,3.32086515426636,10.7882375717163,0.219913199543953,7.41192483901978,4.0,0.0,8.50900459289551,0.725796043872833,6.50168895721436,7.13479328155518,5.45943164825439,0.138051629066467,2.30940103530884,5.82088851928711,4.30048274993896,0.0,3.12341356277466,0.5,2.20435452461243,124.0,0.0,0.196543991565704,0.0,0.0,-0.0988880395889282,37.2999992370605,1.0,6.67987442016602,0.0151889445260167,0.0,10.3507375717163,0.0,-0.00609705271199346,2.0,0.0,0.0,3.0,14.9735403060913,0.0,0.00306482356972992,2.0,943.0,0.0,0.0,0.0,1.0,0.0,354.0,2.0,9.12534141540527,0.5,0.0,0.0,0.167184934020042,16.84375,16.7050762176514,0.0,0.492719799280167,5.81717443466187,6.39922857284546,0.0,0.0,2.60631012916565,2454.02001953125,0.0,0.0,0.0,0.0,0.134364366531372,0.409736037254333,0.942942321300507,2.0,0.5,0.0,0.0,0.0,0.0,1.0,7.0,1.0,0.0,45.0,23.5489387512207,0.0,4.77054214477539,24.6641845703125,4.79417181015015,1.0,1958.99682617188,0.0,39.4386520385742,4.0,2400.87768554688,0.0,16.1209564208984,46.9925537109375,0.0
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.492799282073975,640.880310058594,5.8256983757019,8.66418361663818,1.0,0.0,458.829498291016,4.63358497619629,0.0,370.085113525391,0.0,3.26934242248535,0.0,0.0,0.0,0.0,2.4469358921051,7.0,0.0,1.47309613227844,7.84359455108643,0.301279574632645,0.779862940311432,5.02110719680786,0.0,0.404799103736877,0.800000011920929,0.176776692271233,0.0,0.521553039550781,0.290794104337692,0.0,1.9876092672348,1.0,0.0,3.49987840652466,0.0,0.288675129413605,2.34820222854614,4.58496236801147,0.0,0.0,1.58463072776794,0.894559383392334,0.0,0.503421604633331,0.0,0.317145675420761,52.0,0.0,0.2642782330513,0.0,0.0,-0.152339711785316,26.2999992370605,1.0,0.777317047119141,0.0612950883805752,0.0,1.12671315670013,0.0,-0.0332842506468296,0.0,0.0,0.0,0.0,0.904447615146637,0.0,-0.00712899630889297,0.0,241.0,0.117851130664349,0.0,0.0,0.0,0.0,166.0,0.0,8.07365989685059,0.444444447755814,0.0,0.0,0.201184466481209,10.0833330154419,5.1481785774231,0.0,0.142258897423744,5.61224508285522,0.0,0.0,0.0,4.0,768.02001953125,0.0589255653321743,0.0,1.0,0.0,0.0657229274511337,0.0464731268584728,0.7557293176651,1.0,0.0,0.0,0.5,0.0,0.0,0.0,8.0,0.0,0.0,10.0,13.5489377975464,0.0,0.5,12.9962759017944,0.0,1.0,538.637634277344,0.0,16.1028366088867,1.0,562.342590332031,0.0,8.81155490875244,10.9962759017944,0.0
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,1.71448707580566,1094.2109375,5.53702354431152,10.0,3.0,0.288675129413605,922.826721191406,5.4919228553772,0.433012694120407,574.133850097656,0.0,3.64884853363037,0.144337564706802,,0.0,1.0,2.43672227859497,0.0,0.0,1.63807117938995,8.09385776519775,1.39140295982361,1.19280898571014,4.26829051971436,0.0,1.3194385766983,0.75,1.42955839633942,1.60356748104095,0.721404492855072,1.06422424316406,0.25,5.65763330459595,0.0,0.0,4.07613277435303,0.25,2.52982211112976,2.01241135597229,4.58496236801147,0.0833333358168602,2.55577230453491,1.11920237541199,0.636488676071167,2.0,0.421832323074341,0.0,0.208075866103172,58.0,0.0,0.000915230135433376,,,-6.11804280197248e-05,0.0,,2.35468101501465,-0.000313612486934289,0.0,2.63406991958618,0.0,-7.96215899754316e-05,1.0,0.0,,2.0,2.49030327796936,0.0,-3.20055914926343e-06,0.0,201.0,0.0,0.0,,1.0,0.0,126.0,1.0,4.88359355926514,0.428571432828903,0.0,0.0,0.0833333358168602,10.0833330154419,6.59753942489624,0.0,0.100592233240604,3.80622839927673,1.76976454257965,4.0,,2.77777767181396,652.0,0.0,0.0,,,0.0277777779847383,0.0299263969063759,0.781902611255646,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,15.0,12.0,0.0,0.333333343267441,12.0,1.0,1.0,751.80029296875,0.0,17.0,3.0,828.0185546875,0.0,9.19023418426514,15.0,0.0
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.537457466125488,975.334838867188,6.31239175796509,13.8303689956665,2.0,0.0,934.811218261719,4.76563024520874,0.0833333358168602,641.571044921875,0.0,4.18418312072754,0.0,,0.0,0.0,3.0232264995575,2.0,0.0,1.9181045293808,8.15642642974854,0.694576621055603,1.17389130592346,4.61602067947388,0.0,0.872533082962036,1.0,0.282564043998718,0.25,0.831284165382385,0.672693192958832,0.0,3.85049629211426,0.0,0.0,2.88167333602905,0.0372678004205227,0.942809045314789,2.15776062011719,4.70043992996216,0.0,0.0,1.35246288776398,0.663800001144409,2.0,0.32429426908493,0.0,0.194792315363884,58.0,0.0,0.215062648057938,,,-0.0999526754021645,20.3099994659424,,1.53323936462402,-0.0127471759915352,0.0,2.15059351921082,0.0,0.0100571168586612,0.0,0.0,,1.0,2.02712869644165,0.0,-0.0061690709553659,0.0,262.0,0.0,,,1.0,0.0,153.0,0.0,7.58572816848755,0.5,,0.0,0.0833333358168602,11.0769233703613,7.48614168167114,0.0,0.107038088142872,5.671875,0.0,4.0,,3.0,628.02001953125,0.0,,,,0.0277777779847383,0.0284601077437401,0.715131878852844,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,17.0,14.1344566345215,0.0,0.333333343267441,13.8306474685669,0.0,1.0,716.533081054688,0.0,16.9968338012695,4.0,783.171875,0.0,9.6817979812622,17.9965553283691,0.0
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.867978751659393,1152.01550292969,5.14706563949585,75.5332565307617,0.0,0.0,1014.08013916016,4.55936288833618,0.272165536880493,511.976257324219,0.0,3.78272390365601,0.0,,0.0,0.0,2.47126626968384,0.0,0.0,1.70471298694611,8.47704982757568,1.22522139549255,0.922798097133636,4.31587505340576,0.0,1.95103788375854,0.5,0.706181764602661,0.0,0.300789654254913,1.85537922382355,0.0,0.0,0.0,0.0,3.60897612571716,0.12677313387394,0.0,2.3549702167511,4.45943164825439,0.0,0.0,1.81652009487152,0.695075154304504,4.0,0.465284466743469,0.0,0.0776064842939377,52.0,,0.246697813272476,,,-0.02916538156569,44.0200004577637,,2.11262774467468,-0.0739815384149551,0.0,2.67232036590576,0.0,0.0212206728756428,0.0,0.0,,0.0,3.43565249443054,0.0,-0.0908070653676987,1.0,148.0,0.0,,,0.0,,99.0,0.0,1.5,0.333333343267441,,0.0,0.0555555559694767,9.09090900421143,6.60385465621948,0.0,0.205950379371643,3.59999990463257,0.0,2.0,,1.9753086566925,86.0400009155273,0.0,,,,0.020833333954215,0.101565323770046,0.556484639644623,0.0,0.0,,0.0,0.0,0.0,0.0,5.0,,1.0,15.0,98.6506423950195,1.0,3.53277564048767,22.8036289215088,0.0,0.0,792.205749511719,0.0,38.4410705566406,0.0,884.969421386719,,8.43072128295898,54.3312072753906,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.492799282073975,469.590850830078,4.3256983757019,6.43865299224854,1.0,0.0,356.202514648438,3.5460512638092,0.0,163.389038085938,0.0,2.62234830856323,0.0,,0.0,0.0,1.93051660060883,0.0,0.0,1.33122432231903,5.16486310958862,0.221646726131439,0.534517824649811,2.65734648704529,0.0,0.233575955033302,0.666666686534882,0.142576977610588,0.0,0.201184466481209,0.194154977798462,0.0,1.09204828739166,0.0,0.0,1.70147967338562,0.0,0.70710676908493,1.05332136154175,4.16992521286011,0.0,0.0,0.610485792160034,0.348640233278275,2.0,0.095593474805355,0.0,0.0314645655453205,40.0,0.0,0.249281093478203,,,-0.111612625420094,29.4599990844727,,0.83710366487503,-0.0094042494893074,0.0,1.14665949344635,0.0,-0.0589460916817188,0.0,0.0,,0.0,1.24013328552246,0.0,0.088468424975872,0.0,88.0,0.0,,,0.0,0.0,71.0,0.0,3.53277564048767,0.400000005960464,,0.0,0.0833333358168602,7.11111116409302,5.11154460906982,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,2.0,217.020004272461,0.0,,,,0.0277777779847383,0.0237628296017647,0.815709114074707,0.0,0.0,,0.25,0.0,0.0,0.0,6.0,,0.0,9.0,10.5489377975464,0.0,0.5,9.99627590179443,0.0,0.0,367.964691162109,0.0,12.3283681869507,0.0,393.156127929688,,6.69023466110229,10.3283681869507,0.0
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,1.48803389072418,1882.26538085938,7.10419034957886,23.2678241729736,1.0,0.16666667163372,1647.87585449219,6.75954341888428,0.622008442878723,1295.595703125,0.0,5.47542476654053,0.16666667163372,,0.0,0.0,4.00725889205933,3.0,0.0,2.59161996841431,9.06154155731201,1.61278927326202,1.82472658157349,5.69026041030884,0.0,1.89693927764893,1.0,0.800278306007385,0.0,0.77901428937912,1.98512732982635,0.0323152802884579,1.78772068023682,0.0,0.0,4.74074220657349,0.188328251242638,1.0,3.52985572814941,4.90689039230347,0.0269294008612633,0.0,2.32155704498291,1.43973910808563,2.0,0.885969281196594,0.0,0.404000610113144,78.0,0.0,0.27726799249649,,,-0.204911693930626,60.3400001525879,,3.31981921195984,0.158059909939766,0.0,4.45655536651611,0.0,-0.129307955503464,0.0,0.5,,1.0,5.37926387786865,0.0,0.0369317010045052,0.0,355.0,0.144337564706802,,,0.0,,195.0,0.0,6.77558326721191,0.5,,0.0,0.155502110719681,11.484375,5.98999404907227,0.0,0.311004221439362,4.47258996963501,0.0,4.0,,2.39714622497559,690.049987792969,0.079056940972805,,,,0.0963288396596909,0.142111405730247,0.729136943817139,0.0,0.5,,0.0,0.0,0.0,5.0,0.0,,0.0,21.0,23.3966674804688,0.0,0.333333343267441,25.5607891082764,0.0,0.0,1158.73913574219,0.0,33.0832710266113,3.0,1340.94848632812,,10.8889055252075,31.1119251251221,0.0
-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,1.02923774719238,2039.94165039062,9.81551551818848,39.7290725708008,0.0,0.096225045621395,2194.0341796875,8.3708267211914,0.644337594509125,2042.57165527344,0.0,7.4544734954834,0.144337564706802,1.0,0.0,0.0,6.17379140853882,0.0,0.0,5.00382280349731,11.2396583557129,1.62526738643646,2.73919892311096,7.01278305053711,0.0,2.43876361846924,1.0,0.624971270561218,0.0,2.07395315170288,2.93491411209106,0.0342497900128365,0.0,0.0,0.0,5.30889177322388,0.220893666148186,0.0,4.12957859039307,5.32192802429199,0.0342497900128365,0.0,3.02958607673645,2.12173843383789,3.0,1.11537158489227,0.0,0.69855123758316,104.0,0.0,0.122577577829361,0.0,0.0,-0.0313583686947823,26.8799991607666,1.0,3.36784696578979,-0.0252282340079546,0.0,5.95037889480591,0.0,-0.00465832697227597,0.0,0.0,,0.0,8.62758731842041,0.0,-5.28544915141538e-05,0.0,730.0,0.0,0.0,0.0,0.0,0.0,270.0,0.0,26.958890914917,0.5,0.0,0.0,0.306186228990555,14.9173555374146,15.8594980239868,0.0,0.153093114495277,6.84000015258789,0.0,15.0,0.0,3.12244892120361,989.02001953125,0.0,0.0,0.0,0.0,0.096225045621395,0.0645820200443268,0.709863722324371,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,33.0,26.4248828887939,0.0,1.5,29.1717700958252,0.0,0.0,1247.37170410156,0.0,40.4693145751953,0.0,1464.16076660156,0.0,13.8386526107788,44.4655914306641,0.0
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.866025388240814,668.719604492188,4.18154048919678,13.3348379135132,1.0,0.0,490.197021484375,4.02262210845947,0.0,241.670928955078,0.0,2.41421365737915,0.0,0.0,1.0,0.0,2.34933519363403,1.0,0.0,0.98559856414795,5.99570083618164,0.54144012928009,0.696923434734344,3.37585067749023,0.0,0.88539719581604,0.333333343267441,0.498079180717468,0.0,0.0,0.672627210617065,0.0,0.5,1.0,0.0,2.79478597640991,0.0,1.44224953651428,1.53946602344513,4.16992521286011,0.0,0.0,1.24931144714355,0.450355350971222,0.0,0.265319645404816,0.0,0.0,42.0,1.0,0.173901379108429,0.0,0.0,-0.139572754502296,47.9099998474121,0.0,1.0,0.125052362680435,0.5,1.99578189849854,0.0,-0.0976873189210892,0.0,0.0,0.0,0.0,1.74740028381348,0.0,0.025257021188736,0.0,84.0,0.0,0.0,0.0,0.0,2.0,63.0,0.0,0.0,0.25,0.0,0.0,0.0680413842201233,7.11111116409302,2.0800838470459,0.0,0.20412415266037,2.72222232818604,0.0,0.0,0.0,2.0,289.040008544922,0.0,0.0,0.0,1.0,0.0294627826660872,0.0776018276810646,0.432220250368118,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,9.0,17.7927169799805,0.0,1.5,11.7826633453369,0.0,0.0,497.804565429688,0.0,17.9725303649902,2.0,540.083740234375,0.0,6.85337114334106,13.5682153701782,0.0
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.333333343267441,879.412658691406,6.380539894104,15.494553565979,0.0,0.0,837.394653320312,4.73551988601685,0.0833333358168602,656.775146484375,0.0,3.6354284286499,0.0,,0.0,0.0,2.96289491653442,4.0,0.0,2.20578551292419,7.55681943893433,0.47868886590004,1.06692659854889,4.39920139312744,0.0,0.654509484767914,0.75,0.186338990926743,0.0,0.569035589694977,0.622879862785339,0.0,0.0,0.0,0.0,2.76981091499329,0.0372678004205227,0.0,1.86117649078369,4.70043992996216,0.0,0.0,1.25023627281189,0.728397846221924,1.0,0.274055242538452,0.0,0.128752455115318,56.0,0.0,0.264175325632095,,,-0.106471687555313,43.7000007629395,,0.942809045314789,-0.132671967148781,0.0,1.56903564929962,0.0,0.17251355946064,0.0,0.0,,0.0,1.96302914619446,0.0,-0.0158915109932423,0.0,260.0,0.0,0.0,,0.0,0.0,140.0,0.0,12.5379114151001,0.428571432828903,0.0,0.0,0.102062076330185,11.0769233703613,4.58575630187988,0.0,0.0589255653321743,6.45333337783813,0.0,5.0,,3.70370364189148,628.030029296875,0.0,,,,0.0320750139653683,0.0143443830311298,0.846687376499176,0.0,0.16666667163372,,0.0,0.0,0.0,6.0,0.0,,0.0,15.0,14.9089260101318,0.0,0.0,14.1627397537231,0.0,0.0,673.212768554688,0.0,16.3289241790771,4.0,731.050354003906,0.0,9.51866149902344,16.439302444458,0.0
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.926776707172394,596.106140136719,4.26776695251465,4.33209180831909,0.0,0.176776692271233,438.415893554688,3.72487378120422,0.0,151.304702758789,0.0,2.91421365737915,0.0,0.0,0.0,0.0,1.75888347625732,5.0,0.0,1.20710682868958,5.56009769439697,0.61014986038208,0.478553384542465,3.46938872337341,0.0,0.712205648422241,0.666666686534882,0.394917279481888,0.0,0.125,0.56450629234314,0.0559016987681389,2.00414514541626,0.0,1.0,2.73658227920532,0.0,0.0,1.94938743114471,4.16992521286011,0.0,0.5,1.28100478649139,0.869195580482483,0.0,0.239614069461823,0.0,0.0510310381650925,42.0,0.0,0.084070049226284,0.0,0.0,-0.0306271184235811,20.2299995422363,0.0,1.63388347625732,-0.0111814392730594,0.0,1.92049515247345,0.0,-6.87151405145414e-05,1.0,0.0,0.0,0.0,1.38388347625732,0.0,-0.000154715919052251,1.0,84.0,0.0,0.0,0.0,0.0,0.0,67.0,0.0,7.73231601715088,0.400000005960464,0.0,0.0,0.0883883461356163,7.11111116409302,0.0,0.0,0.150888353586197,2.72222232818604,3.96540641784668,0.0,0.0,1.70414197444916,369.010009765625,0.0,0.0,0.0,0.0,0.0883883461356163,0.0837226435542107,0.878797709941864,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.0,1.0,1.0,10.0,9.77446937561035,1.0,0.0,9.33209228515625,0.0,0.0,434.492340087891,0.0,12.9962759017944,0.0,472.402465820312,0.0,6.74264049530029,10.9962759017944,0.0
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.40824830532074,1019.81597900391,6.44948959350586,10.498556137085,0.0,0.0,855.038513183594,5.24377393722534,0.0,602.770568847656,0.0,4.11615657806396,0.0,,0.0,0.0,3.31708836555481,5.0,0.0,2.63299322128296,7.86949872970581,0.491451144218445,1.23148417472839,4.92002725601196,0.0,0.647195637226105,1.0,0.275965005159378,0.0,0.833333313465118,0.686801135540009,0.0,0.0,0.0,0.0,3.51174640655518,0.0,0.0,2.45862126350403,4.70043992996216,0.0,0.0,1.71087765693665,1.18979144096375,1.0,0.49821862578392,0.0,0.287617295980453,62.0,0.0,0.166362881660461,0.0,0.0,-0.101951651275158,15.2700004577637,0.0,0.813052535057068,-0.0570257753133774,0.0,1.27903914451599,0.0,0.098121128976345,0.0,0.333333343267441,,1.0,1.57908487319946,0.0,-0.0235652197152376,0.0,264.0,0.0,0.0,,0.0,1.0,174.0,0.0,14.7579183578491,0.5,0.0,0.0,0.20412415266037,9.55102062225342,4.74510288238525,0.0,0.144337564706802,5.02422142028809,0.0,5.0,0.0,3.0,744.02001953125,0.0,1.0,0.0,,0.0879767164587975,0.0622089318931103,0.585947334766388,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,0.0,0.0,14.0,13.7199764251709,0.0,0.0,14.8309259414673,0.0,0.0,756.440368652344,0.0,17.8309268951416,5.0,832.637878417969,0.0,8.93287467956543,14.6923589706421,0.0
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,1.13128232955933,721.124938964844,6.03658103942871,22.7790622711182,0.0,0.0,680.466613769531,5.60576343536377,0.429300367832184,436.848754882812,0.0,4.13821697235107,0.0,,0.0,0.0,3.31346035003662,0.0,0.0,1.93341875076294,6.20668458938599,0.497080266475677,1.08348917961121,3.14513397216797,0.0,0.537392854690552,1.0,0.259536743164062,0.0,0.54997193813324,0.488930910825729,0.0,0.0,0.0,0.0,2.15909051895142,0.0503840893507004,0.0,1.38682103157043,4.70043992996216,0.0,0.0,0.814142048358917,0.431473970413208,3.0,0.156404346227646,0.0,0.0604724064469337,62.0,0.0,0.196679979562759,,,0.0265110768377781,88.5100021362305,,2.51677393913269,-0.0533232837915421,0.0,3.77983808517456,0.0,-0.104437246918678,0.0,0.0,,0.0,4.35032272338867,0.0,0.012575970031321,0.0,234.0,0.0,0.0,,0.0,0.0,119.0,0.0,2.38110160827637,0.5,,0.0,0.0680413842201233,11.0769233703613,4.58575630187988,0.0,0.146608799695969,4.48148155212402,0.0,3.0,,2.47933888435364,133.070007324219,0.0,,,,0.0240562614053488,0.0322748608887196,0.738012313842773,0.0,2.44179677963257,,0.0,0.0,0.25,6.0,0.0,,0.0,19.0,17.592321395874,0.0,2.38110160827637,15.8783264160156,0.0,0.0,475.940338134766,0.0,22.2062301635742,0.0,544.065551757812,0.0,10.0080718994141,24.0925922393799,0.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.760079681873322,694.37548828125,4.19837713241577,8.06966018676758,1.0,0.0,528.603393554688,3.87279200553894,0.16666667163372,185.205307006836,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,5.94329452514648,0.641088485717773,0.504473328590393,3.09365582466125,0.0,0.640950441360474,0.666666686534882,0.413663417100906,0.0,0.0680413842201233,0.670455992221832,0.0,1.31037068367004,0.0,0.0,2.43216729164124,0.0545544736087322,1.31037068367004,1.48328006267548,4.16992521286011,0.0,0.0,0.86726450920105,0.471084147691727,3.0,0.177690327167511,0.0,0.0157485194504261,42.0,0.0,0.0458443500101566,,,-0.010837989859283,26.0200004577637,,1.47827804088593,-0.0240701902657747,0.0,1.55802857875824,0.0,0.0139094227924943,0.0,0.0,,1.0,2.07593297958374,0.0,0.00115247489884496,0.0,84.0,0.0,,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,217.020004272461,0.0,,,,0.0240562614053488,0.0652223899960518,0.772790372371674,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,10.0,17.0727424621582,0.0,1.65096366405487,11.1179227828979,0.0,0.0,510.823852539062,1.0,16.2358455657959,1.0,554.21533203125,,6.85337114334106,16.6781177520752,0.0
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,38.6713829040527,1.91421353816986,0.0,0.0,0.0,14.9384889602661,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.27005553245544,0.0,0.0,0.977283895015717,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.371785014867783,0.0,0.0,0.096225045621395,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.137713983654976,0.0,0.0,-0.0556201115250587,17.0699996948242,1.0,0.0,-0.0122001171112061,0.0,0.0,0.0,-0.00103676482103765,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,2.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,37.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.894219398498535,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,4.77446889877319,0.0,0.0,3.33209204673767,0.0,2.0,81.6017379760742,0.0,2.33209204673767,0.0,64.2808227539062,0.0,3.41421365737915,1.33209192752838,0.0
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.788675129413605,491.731048583984,4.69837713241577,7.8266453742981,0.0,0.0,380.137878417969,4.26396894454956,0.16666667163372,167.102127075195,0.0,3.00332260131836,0.0,,0.0,0.0,1.95252978801727,0.0,0.0,1.44913530349731,5.02032470703125,0.276023805141449,0.919957399368286,2.63372921943665,0.0,0.230874732136726,1.0,0.186338990926743,0.0,0.19245009124279,0.199774220585823,0.0,0.0,0.0,0.0,1.77350759506226,0.0124225998297334,0.0,1.06052780151367,4.32192802429199,0.0,0.0,0.574348509311676,0.346924364566803,2.0,0.112043373286724,0.0,0.0202860198915005,46.0,0.0,0.112610802054405,,,-0.0143555505201221,54.3699989318848,,1.44868838787079,-0.0114610809832811,0.0,1.40419375896454,0.0,7.14058623998426e-05,0.0,0.0,,0.0,1.49826681613922,0.0,-0.0347363166511059,0.0,120.0,0.0,,,0.0,,88.0,0.0,3.30192732810974,0.5,,0.0,0.0833333358168602,8.10000038146973,5.65685415267944,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,135.039993286133,0.0,,,,0.0277777779847383,0.0248451996594667,0.754790723323822,0.0,0.721124768257141,,0.0,0.0,0.0,6.0,0.0,,0.0,11.0,12.6833953857422,0.0,0.333333343267441,11.6052093505859,0.0,0.0,365.423767089844,0.0,15.4352073669434,0.0,399.888641357422,,7.56047773361206,13.3249225616455,0.0
-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,0.871785044670105,1713.26086425781,8.343337059021,23.7670211791992,0.0,0.0,1672.50402832031,7.3152494430542,0.247599765658379,1278.41625976562,0.0,6.2953028678894,0.0,0.0,0.0,0.0,5.40602111816406,1.0,0.0,4.47794342041016,9.29710578918457,0.842227101325989,2.79184579849243,5.68246126174927,0.0,1.13913536071777,0.800000011920929,0.382821500301361,0.0,2.03778409957886,1.33568215370178,0.0,0.0,1.0,0.0,4.1406364440918,0.0656214579939842,0.0,2.99884247779846,5.08746290206909,0.0,0.0,2.12662243843079,1.49530744552612,3.0,0.779245018959045,0.0,0.480264037847519,90.0,0.0,0.272335708141327,0.0,0.0,-0.0794417187571526,26.2999992370605,1.0,2.28752446174622,-0.0433403067290783,0.0,3.82268643379211,0.0,-0.104579694569111,0.0,0.0,,2.0,5.43558216094971,0.0,0.0907880291342735,0.0,500.0,0.0,0.0,0.0,0.0,0.0,259.0,0.0,12.5060062408447,0.444444447755814,0.0,0.0,0.240950956940651,12.055401802063,16.5180625915527,0.0,0.332161635160446,5.32544374465942,0.0,9.0,0.0,2.55999994277954,689.02001953125,0.0,0.0,1.0,0.0,0.080686129629612,0.0867257416248322,0.524896502494812,1.0,0.0,0.0,0.25,0.0,0.0,11.0,2.0,0.0,0.0,26.0,18.5489387512207,0.0,5.08567523956299,19.9962768554688,0.0,0.0,1063.77868652344,0.0,27.9925518035889,0.0,1245.64038085938,0.0,11.6649255752563,28.6567363739014,0.0
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,2.12159109115601,1303.12097167969,5.01938533782959,7.0,3.0,0.380900830030441,1003.68017578125,5.75029182434082,0.348461717367172,359.346008300781,0.0,4.18026924133301,0.102062076330185,0.0,0.0,0.0,3.5172643661499,4.0,0.0,2.52887463569641,7.81402587890625,2.41060328483582,1.71241521835327,4.72052669525146,0.0,3.5973014831543,0.333333343267441,1.51357626914978,0.94494080543518,0.441768229007721,4.37629842758179,0.219913199543953,3.88832259178162,0.0,0.0,4.92969131469727,0.262188702821732,1.19055080413818,3.535888671875,4.45943164825439,0.0589255653321743,3.46410155296326,2.74410462379456,1.95548141002655,0.0,1.28845119476318,0.5,0.31605926156044,64.0,0.0,0.154349341988564,0.0,0.0,-0.0509550981223583,9.22999954223633,0.0,3.25685596466064,-0.0452691540122032,0.0,5.35204410552979,0.0,0.0132318278774619,2.0,0.0,0.0,0.0,6.70903396606445,0.0,0.00581775000318885,3.0,128.0,0.0,0.0,0.0,0.0,0.0,82.0,0.0,3.30192732810974,0.25,0.0,0.0,0.174230858683586,7.63888883590698,2.82842707633972,0.0,0.609807968139648,2.02500009536743,4.29827976226807,0.0,0.0,1.11111116409302,790.010009765625,0.0,0.0,1.0,0.0,0.131094351410866,0.397825986146927,0.664965629577637,1.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,16.0,11.7744693756104,0.0,0.0,12.6641836166382,1.15470051765442,0.0,716.281799316406,0.0,21.9925518035889,3.0,853.23583984375,0.0,8.11288452148438,16.6641845703125,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.577350258827209,513.993774414062,3.78769373893738,4.11792278289795,0.0,0.0,341.955291748047,3.3650438785553,0.0,91.2741775512695,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,5.0206446647644,0.329329013824463,0.333333343267441,2.67698907852173,0.0,0.259733587503433,0.666666686534882,0.285207271575928,0.0,0.0,0.316126346588135,0.0,0.0,0.0,0.0,1.98798704147339,0.0,0.0,1.12198138237,4.0,0.0,0.0,0.588768482208252,0.440440118312836,2.0,0.095069095492363,0.0,0.0,36.0,0.0,0.0410009883344173,,,-0.0123502882197499,26.0200004577637,,0.81649661064148,-0.00201437715440989,0.0,0.760079681873322,0.0,-0.0010634494246915,0.0,0.0,,0.0,1.13807117938995,0.0,-0.0180799681693316,0.0,62.0,0.0,,,0.0,0.0,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,140.020004272461,0.0,,,,0.0277777779847383,0.0475345477461815,0.606096148490906,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,16.0727424621582,0.0,0.333333343267441,10.1179227828979,0.0,0.0,411.37646484375,1.0,14.2358455657959,0.0,436.046875,,5.98312759399414,11.2358455657959,0.0
-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%29,3.22474479675293,1440.08154296875,11.5753870010376,14.664740562439,2.0,0.5,976.680969238281,11.2671699523926,0.0,662.45751953125,9.99999971718069e-10,5.0589656829834,0.0,,0.0,0.0,4.17901706695557,2.0,0.0,2.90913558006287,15.0751514434814,0.643950521945953,1.19104409217834,8.6498966217041,0.0,0.879652798175812,999.0009765625,0.977966368198395,9.99999971718069e-10,0.638071179389954,0.755724489688873,0.0289036650210619,0.000374490773538128,0.0,0.0,6.28520107269287,0.0,0.000192224906641059,2.80100440979004,5.64385604858398,0.0,0.0,1.97175669670105,1.12847018241882,2.0,0.429300367832184,0.0,0.195478409528732,108.0,0.0,0.323518097400665,0.0,,-0.224597156047821,135.020004272461,,1.28445708751678,0.0631789118051529,0.0,2.08377695083618,0.0,-0.000317534140776843,0.0,0.0,,0.0,2.18682599067688,0.0,-2.29255383601412e-05,2.0,199999995904.0,0.0,0.0,,0.0,0.0,755359680.0,0.0,0.0,0.999000012874603,0.0,0.0,0.20412415266037,25.0,0.00104044668842107,0.0,0.144337564706802,14.1066665649414,0.0,10.0,,20.1666660308838,2104.07006835938,0.0,0.0,,,0.0641500279307365,0.0453609228134155,,2.0,3.0,,0.0,0.0,0.0,0.0,14.0,,0.0,18.0,34.9456062316895,0.0,4.76220293421648e-06,34.5579681396484,0.0,0.0,1184.41479492188,2.0,35.3115539550781,2.0,1223.78674316406,0.0,19.2946815490723,18.3323707580566,0.0
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.288675129413605,262.779266357422,3.80806040763855,4.33209180831909,1.0,0.0,206.448318481445,2.65564846992493,0.0,133.453216552734,0.0,1.74740028381348,0.0,0.0,0.0,0.0,0.75670999288559,3.0,0.0,0.492799282073975,5.2232346534729,0.117254346609116,0.144337564706802,2.95090413093567,0.0,0.082911342382431,1.0,0.0912870913743973,0.16666667163372,0.0,0.0719958618283272,0.0,3.13459134101868,0.0,1.0,1.82469296455383,0.0,0.70710676908493,1.02350127696991,4.0,0.0,0.0,0.480806648731232,0.252274721860886,0.0,0.0589255653321743,0.0,0.0,28.0,0.0,0.094791166484356,0.0,0.0,-0.0441078767180443,20.2299995422363,0.0,0.492799282073975,-0.00416907155886292,0.0,0.348461717367172,0.0,0.000961047306191176,0.0,0.0,0.0,0.0,0.288675129413605,0.0,-7.76457018218935e-05,0.0,76.0,0.0,0.0,0.0,0.0,0.0,63.0,0.0,3.14734530448914,0.5,0.0,0.0,0.0,8.0,2.55577230453491,0.0,0.0,5.14285707473755,0.0,0.0,0.0,5.0,305.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.688158929347992,1.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,1.0,1.0,6.0,8.77446937561035,1.0,0.0,7.33209180831909,0.0,0.0,290.268768310547,0.0,7.66418409347534,1.0,275.775817871094,0.0,6.40577745437622,6.66418409347534,0.0
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.288675129413605,324.106719970703,3.3938467502594,1.0,1.0,0.0,196.17121887207,2.74318218231201,0.0,34.564151763916,0.0,1.89384686946869,0.0,0.0,0.0,0.0,1.30671286582947,0.0,0.0,0.901047587394714,4.25661468505859,0.149071201682091,0.20412415266037,2.27048087120056,0.0,0.129099443554878,0.333333343267441,0.129099443554878,0.0,0.0,0.099380798637867,0.0,1.3731781244278,0.0,0.0,1.47111880779266,0.0,1.0,0.812775373458862,3.80735492706299,0.0,0.0,0.448139190673828,0.247659906744957,1.0,0.0496903993189335,0.0,0.0,30.0,0.0,0.0781575813889503,0.0,0.0,-0.0330635271966457,12.8900003433228,0.0,0.40824830532074,-0.0143486289307475,0.0,0.433012694120407,0.0,0.00725735398009419,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0010760105215013,0.0,42.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,3.96540641784668,0.25,1.0,0.0,0.102062076330185,5.14285707473755,2.14913988113403,0.0,0.102062076330185,2.34375,0.0,4.0,0.0,1.5,154.009994506836,0.0,0.0,0.0,0.0,0.0248451996594667,0.0248451996594667,0.526324093341827,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,5.0,7.35998821258545,0.0,0.0,7.33237028121948,0.0,1.0,283.827911376953,0.0,8.49855613708496,1.0,291.889862060547,0.0,5.11288404464722,5.16618537902832,0.0
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.288675129413605,237.211700439453,3.30806040763855,3.33209204673767,0.0,0.0,174.381042480469,2.30209517478943,0.0,92.3272857666016,0.0,1.47839784622192,0.0,0.0,0.0,2.0,0.696923434734344,1.0,0.0,0.20412415266037,4.30058479309082,0.135393664240837,0.0,2.22452545166016,0.0,0.086066298186779,0.666666686534882,0.105409257113934,0.200000002980232,0.0,0.0304290316998959,0.0,2.80396580696106,0.0,0.0,1.32742726802826,0.0,0.81649661064148,0.680234611034393,3.80735492706299,0.0,0.0,0.266985684633255,0.0680413842201233,0.0,0.0,0.0,0.0,24.0,0.0,0.0842875465750694,0.0,0.0,-0.0277638174593449,20.2299995422363,0.0,0.492799282073975,-0.0198554992675781,0.0,0.40824830532074,0.0,0.00437680585309863,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.00108757987618446,0.0,50.0,0.0,0.0,0.0,2.0,0.0,45.0,0.0,1.65096366405487,0.400000005960464,0.0,0.0,0.0,7.0,2.38110160827637,0.0,0.0,4.16666650772095,0.0,0.0,0.0,3.83999991416931,214.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.655468165874481,1.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,1.0,0.0,5.0,7.77446889877319,0.0,0.0,6.33209180831909,0.0,2.0,268.202178955078,0.0,6.66418409347534,0.0,251.338256835938,0.0,5.69867038726807,5.66418409347534,0.0
-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%2Fs1,0.993793487548828,915.533935546875,5.10906076431274,11.3283681869507,3.0,0.0,795.748779296875,4.80337953567505,0.232307806611061,469.149505615234,0.0,3.35415959358215,0.0,0.0,0.0,0.0,2.6792049407959,3.0,0.0,1.46274888515472,7.87793493270874,1.52066850662231,1.04373681545258,4.78990936279297,0.0,1.88056206703186,1.0,0.863500475883484,0.721124768257141,0.196418553590775,1.93211650848389,0.0,2.88884544372559,0.0,0.0,4.39344358444214,0.179115906357765,4.83966255187988,2.98719000816345,4.45943164825439,0.0,0.0,2.15188241004944,1.3444105386734,0.0,0.915320217609406,0.0,0.174703046679497,52.0,0.0,0.0752622708678246,0.0,0.0,-0.0240425206720829,20.2299995422363,0.0,1.83847367763519,-0.0120851658284664,0.0,2.72335362434387,0.0,-0.00141777843236923,0.0,0.0,0.0,0.0,2.77096581459045,0.0,-8.63958412082866e-05,3.0,150.0,0.0,0.0,0.0,0.0,0.0,95.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0680413842201233,9.09090900421143,6.83080291748047,0.0,0.175366476178169,3.59999990463257,0.0,0.0,0.0,2.21453285217285,851.010009765625,0.0,0.0,0.0,0.0,0.0680413842201233,0.137754127383232,0.769012808799744,4.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,14.0,11.7744693756104,0.0,3.14734530448914,11.3320922851562,0.0,0.0,642.672729492188,0.0,15.6641836166382,3.0,708.489624023438,0.0,8.43072128295898,14.9962759017944,0.0
-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%29,0.811611413955688,1272.59228515625,7.7708568572998,20.4869499206543,0.0,0.0,1175.03601074219,6.64261770248413,0.19245009124279,901.506713867188,0.0,5.33859014511108,0.0,,0.0,0.0,4.31372308731079,0.0,0.0,3.08332085609436,8.53779315948486,0.489169985055923,1.59447717666626,4.8824610710144,0.0,0.573345720767975,0.800000011920929,0.261254101991653,0.0,0.992761492729187,0.55139684677124,0.0,0.0,1.0,0.0,3.28810834884644,0.0330676548182964,0.0,2.13614797592163,5.0,0.0,0.0,1.3477668762207,0.817752182483673,3.0,0.30809023976326,0.0,0.158401027321815,78.0,0.0,0.190775126218796,,,-0.0956459268927574,52.8199996948242,,1.87561523914337,0.0347440615296364,0.0,2.97497844696045,0.0,-0.0913020819425583,0.0,0.0,,1.0,3.57279539108276,0.0,0.0721845552325249,0.0,459.0,0.0,,,0.0,0.0,238.0,0.0,10.1548261642456,0.444444447755814,,0.0,0.185395404696465,12.4567470550537,11.4499855041504,0.0,0.203614637255669,6.07438039779663,0.0,9.0,,3.49519896507263,544.030029296875,0.0,,,,0.0598527938127518,0.0406558699905872,0.50982791185379,0.0,0.25,,0.0,0.0,0.0,11.0,0.0,,0.0,21.0,17.9089260101318,0.0,3.14734530448914,17.9965553283691,0.0,1.0,886.784606933594,0.0,24.0482978820801,0.0,994.983459472656,,11.3804693222046,23.6572933197021,0.0
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.52578341960907,1105.59887695312,6.87700986862183,15.494553565979,0.0,0.0,1009.05926513672,5.65529680252075,0.19245009124279,740.564514160156,0.0,4.78679990768433,0.0,,0.0,0.0,3.70480060577393,0.0,0.0,2.8459792137146,7.55161428451538,0.461675941944122,1.33883595466614,4.37522268295288,0.0,0.561244547367096,1.0,0.217697709798813,0.0,0.916116058826447,0.575930237770081,0.0,0.0,1.0,0.0,2.93103837966919,0.0340206921100616,0.0,1.97848701477051,4.80735492706299,0.0,0.0,1.25948309898376,0.787653148174286,2.0,0.30060750246048,0.0,0.165538117289543,68.0,0.0,0.203898578882217,0.0,,-0.0811159685254097,29.9599990844727,,1.54151904582977,-0.00405489234253764,0.0,2.28553605079651,0.0,0.0195363946259022,0.0,0.0,,2.0,2.983478307724,0.0,-0.0962758138775826,0.0,307.0,0.0,0.0,,0.0,0.0,183.0,0.0,11.3306121826172,0.5,1.0,0.0,0.20412415266037,10.5155553817749,11.1108913421631,0.0,0.117851130664349,5.18559551239014,0.0,9.0,,2.75,394.019989013672,0.0,0.0,,,0.0569202154874802,0.0284601077437401,0.775291204452515,0.0,0.0,,0.0,0.0,0.0,8.0,0.0,,0.0,18.0,15.1344566345215,0.0,2.38110160827637,15.6644620895386,0.0,2.0,774.247985839844,0.0,19.9965553283691,0.0,870.599670410156,0.0,9.8031187057495,19.4945526123047,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.788675129413605,551.369934082031,4.69837713241577,8.66073799133301,1.0,0.0,429.299224853516,4.27587413787842,0.16666667163372,218.361679077148,0.0,2.91976571083069,0.0,,0.0,0.0,2.08652830123901,0.0,0.0,1.57210290431976,5.57311105728149,0.363750547170639,0.603098630905151,2.91012239456177,0.0,0.382940888404846,0.666666686534882,0.278470069169998,0.0,0.328532844781876,0.361588805913925,0.0,1.51967132091522,0.0,0.0,2.09611320495605,0.0124225998297334,1.15470051765442,1.21247494220734,4.32192802429199,0.0,0.0,0.741532921791077,0.424194931983948,2.0,0.137053743004799,0.0,0.037854228168726,46.0,,0.0582411661744118,,,-0.000891415576916188,34.1399993896484,,1.38960480690002,-0.0195172075182199,0.0,1.52280783653259,0.0,-0.00891489256173372,0.0,0.0,,1.0,1.98179233074188,0.0,0.00704909535124898,0.0,117.0,0.0,,,0.0,,80.0,0.0,3.53277564048767,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,5.11154460906982,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,199.029998779297,0.0,,,,0.0277777779847383,0.0402003787457943,0.514082014560699,0.0,0.5,,0.0,0.0,0.0,5.0,0.0,,0.0,11.0,11.9089260101318,0.0,0.5,11.2731170654297,0.0,0.0,410.741973876953,0.0,14.7710237503052,1.0,447.344329833984,,7.56047773361206,12.660737991333,0.0
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,181.260498046875,2.5,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.883883476257324,4.0,0.0,0.0,3.32842707633972,0.0,0.0,2.20710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.45710682868958,0.0,0.0,0.95710676908493,3.32192802429199,0.0,0.0,0.625,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0641189962625504,0.0,0.0,-0.0346897058188915,12.8900003433228,0.0,0.0,0.00263020768761635,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.176776692271233,0.0,0.0,0.0,1.0,20.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.44000005722046,0.0,0.0,0.0,0.639999985694885,176.009994506836,0.125,0.0,0.0,0.0,0.0,0.0,0.276457011699677,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.35998821258545,0.0,0.0,5.33237028121948,0.0,0.0,181.34294128418,0.0,5.33237028121948,2.0,181.298812866211,0.0,3.5355339050293,0.0,0.0
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.6910440325737,727.70849609375,4.73638200759888,11.7620182037354,0.0,0.0,596.498962402344,4.06383609771729,0.117851130664349,278.683288574219,0.25,3.14904141426086,0.0,,0.0,0.0,2.21913194656372,0.0,0.0,1.67126762866974,5.89050817489624,0.493184357881546,0.587806642055511,3.06726241111755,0.0,0.503057897090912,0.666666686534882,0.344484359025955,0.0,0.212378948926926,0.55524343252182,0.0,0.0,0.0,0.0,2.27981162071228,0.0240562614053488,0.0,1.37088894844055,4.32192802429199,0.0,0.0,0.797429203987122,0.511216402053833,3.0,0.150086522102356,0.0,0.0282671600580215,46.0,0.0,0.141130000352859,,,-0.0284731406718493,49.810001373291,,1.4182003736496,-0.00796394236385822,0.0,1.83720648288727,0.0,-0.0369851142168045,0.0,0.0,,1.0,2.34755921363831,0.0,-0.0381207205355167,0.0,115.0,0.0,,,0.0,0.0,80.0,0.0,2.62074136734009,0.400000005960464,,0.0,0.0680413842201233,8.10000038146973,7.48569059371948,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.99111115932465,135.029998779297,0.0,,,,0.0240562614053488,0.0531942546367645,0.635210514068604,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,1.0,12.0,18.4327297210693,1.0,1.65096366405487,12.2841081619263,0.0,0.0,527.452514648438,1.0,17.4020309448242,0.0,579.319946289062,,7.56047773361206,16.7344017028809,0.0
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,1.96890842914581,345.736572265625,3.41650223731995,6.99627590179443,4.0,0.353553384542465,174.611709594727,4.15863132476807,0.0,157.377151489258,0.0,1.0206207036972,0.0,0.0,0.0,0.0,1.22474491596222,0.0,0.0,0.0,5.8164963722229,0.347852885723114,0.0,2.61237239837646,0.0,0.65824830532074,1.0,1.19570577144623,2.12132024765015,0.0,0.268728733062744,0.20412415266037,0.0,1.0,0.0,2.70601606369019,0.0,1.75476539134979,0.449914962053299,4.0,0.0,3.03934264183044,0.431186228990555,0.0,0.0,0.0,0.0,0.0,34.0,0.0,0.262800455093384,0.0,0.0,-0.147773697972298,26.2999992370605,1.0,0.81649661064148,0.0218530427664518,0.0,2.04124140739441,0.0,0.00903296656906605,1.0,0.0,0.0,0.0,1.0206207036972,0.0,-0.0145125342532992,1.0,66.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,0.0,0.5,0.0,0.0,0.0,8.0,0.0,0.0,0.0,2.51999998092651,0.0,0.0,0.0,7.19999980926514,305.019989013672,0.0,0.0,1.0,0.0,0.0,0.0,0.867277026176453,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,5.0,9.54893779754639,0.0,0.0,7.99627590179443,0.5,1.0,285.093475341797,0.0,12.434928894043,4.0,283.114807128906,0.0,6.78445720672607,5.33209180831909,0.0
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.605498850345612,1378.9345703125,6.44948959350586,13.6641836166382,0.0,0.0,1187.46081542969,5.65248489379883,0.191638320684433,757.345520019531,0.0,5.09118461608887,0.0,0.0,0.0,0.0,4.57416725158691,0.0,0.0,3.82056403160095,7.02705049514771,0.63502824306488,2.41376352310181,4.31294870376587,0.0,0.946447789669037,0.5,0.262188702821732,0.0,1.75953793525696,1.06214082241058,0.0,0.0,0.0,0.0,3.0943808555603,0.0548540242016315,0.0,2.28420662879944,4.70043992996216,0.0,0.0,1.67476642131805,1.14431822299957,0.0,0.572757482528687,0.0,0.342233896255493,72.0,0.0,0.116519190371037,0.0,0.0,-0.0506212674081326,13.1400003433228,0.0,1.78323984146118,-0.0132126193493605,0.0,3.26907587051392,0.0,0.00429434049874544,0.0,0.0,0.0,2.0,4.51325750350952,0.0,0.00116050860378891,0.0,219.0,0.078567422926426,0.0,0.0,0.0,0.0,144.0,0.0,9.71420001983643,0.333333343267441,0.0,0.0,0.388888895511627,8.31999969482422,13.1604700088501,0.0,0.606913268566132,3.2925169467926,0.0,8.0,1.0,1.33333337306976,373.010009765625,0.0255155190825462,0.0,0.0,0.0,0.114481121301651,0.135509967803955,0.688163578510284,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,19.0,13.7744693756104,0.0,4.24264049530029,15.6641836166382,0.0,0.0,810.416870117188,0.0,22.3283672332764,0.0,967.120849609375,0.0,8.67336177825928,20.3283672332764,4.0
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,1.81227850914001,1463.72277832031,6.43235731124878,15.3320922851562,4.0,0.20412415266037,1352.49011230469,6.43578386306763,0.367851138114929,930.196899414062,0.0,4.22625827789307,0.0833333358168602,0.0,0.0,0.0,3.22459936141968,3.0,0.0,1.96971929073334,9.68426895141602,1.89396524429321,1.6204639673233,5.32191467285156,0.0,2.82041382789612,0.75,1.32390344142914,1.3747296333313,0.426967412233353,2.93214631080627,0.176776692271233,5.93121337890625,3.0,0.0,4.87542581558228,0.225261896848679,4.37765836715698,3.027174949646,4.80735492706299,0.0510310381650925,2.03253102302551,2.21103620529175,1.20450508594513,0.0,0.852577865123749,0.0,0.194149136543274,68.0,0.0,0.128190889954567,0.0,0.0,-0.0316778309643269,17.0699996948242,1.0,2.77725625038147,-0.0346379764378071,0.0,4.19459772109985,0.0,-0.00588914006948471,1.0,0.0,0.0,2.0,4.70335006713867,0.0,0.00429035071283579,0.0,301.0,0.0,0.0,0.0,2.0,0.0,153.0,1.0,4.20685720443726,0.428571432828903,0.0,0.0,0.0589255653321743,12.0714282989502,6.53404712677002,0.0,0.218443363904953,4.67999982833862,2.44179677963257,0.0,0.0,3.27272725105286,974.010009765625,0.0,0.0,0.0,0.0,0.0441941730678082,0.158098042011261,0.831268906593323,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,19.0,14.7744693756104,0.0,1.31037068367004,14.3320922851562,1.5,0.0,953.084106445312,0.0,20.6641845703125,4.0,1072.49426269531,0.0,10.7675848007202,19.3320922851562,0.0
-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,1.5391491651535,1567.36572265625,11.2348947525024,46.4469680786133,0.0,0.176776692271233,1456.13562011719,9.9351406097412,0.0,1382.84252929688,0.0,7.51865768432617,0.0,1.0,0.0,0.0,6.51456165313721,0.0,0.0,5.06800699234009,12.4644031524658,0.578200161457062,2.78458404541016,7.44041633605957,1.5,0.863860070705414,1.0,0.386789679527283,0.0,2.01636552810669,0.894126117229462,0.0186432246118784,0.0,0.0,0.0,5.02131128311157,0.0,0.0,3.20756149291992,5.52356195449829,0.0,0.0,2.20061659812927,1.40095007419586,3.0,0.587364912033081,0.0,0.358336418867111,116.0,0.0,0.483807504177094,0.0,0.0,-0.506972551345825,54.5699996948242,1.0,2.34442329406738,0.454294919967651,0.0,4.48149061203003,0.0,-0.156585097312927,0.0,0.0,,0.0,5.86603355407715,0.0,-0.0672247484326363,0.0,1204.0,0.0,0.0,0.0,0.0,0.0,389.0,0.0,21.5464973449707,0.5,0.0,0.0,0.306186228990555,17.8111991882324,11.8764972686768,0.0,0.216506347060204,8.90909099578857,0.0,15.0,0.0,5.78566741943359,1094.05004882812,0.0,0.0,3.0,0.0,0.096225045621395,0.039283711463213,0.989524841308594,0.0,0.0,0.0,1.5,0.0,0.0,18.0,0.0,0.0,0.0,30.0,31.7482891082764,0.0,0.75,35.7372817993164,0.0,0.0,1091.63464355469,0.0,44.3758850097656,0.0,1224.14074707031,0.0,15.9599733352661,44.454418182373,0.0
-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%29,0.577350258827209,564.630737304688,3.78769373893738,5.90347480773926,0.0,0.0,375.508026123047,3.3650438785553,0.0,101.468994140625,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,5.57718801498413,0.436435788869858,0.333333343267441,2.95526051521301,0.0,0.344206035137177,0.666666686534882,0.377964466810226,0.0,0.0,0.499412149190903,0.0,0.0,0.0,0.0,2.30930733680725,0.0,0.0,1.30749583244324,4.0,0.0,0.0,0.681525647640228,0.59917026758194,2.0,0.125988155603409,0.0,0.0,36.0,0.0,0.0509229935705662,,,-0.0152897946536541,0.0,,0.81649661064148,-0.00233003846369684,0.0,0.760079681873322,0.0,-0.00136178592219949,0.0,0.0,,0.0,1.13807117938995,0.0,-0.0231314580887556,0.0,62.0,0.0,0.0,,0.0,0.0,58.0,0.0,3.30192732810974,0.400000005960464,0.0,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,88.0199966430664,0.0,,,,0.0277777779847383,0.0629940778017044,0.556506454944611,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,23.4255065917969,0.0,0.333333343267441,11.9034748077393,0.0,0.0,452.600219726562,0.0,17.8069496154785,0.0,480.79052734375,0.0,5.98312759399414,14.8069496154785,0.0
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,410.388275146484,5.41421365737915,7.33209180831909,1.0,0.0,361.430480957031,3.47487378120422,0.0,308.383331298828,0.0,2.20710682868958,0.0,0.0,0.0,0.0,1.38388347625732,9.0,0.0,0.853553414344788,7.8111743927002,0.0,0.515165030956268,5.02333450317383,0.0,0.0,1.0,0.0,0.0,0.301776707172394,0.0,0.0,2.17015647888184,0.0,0.0,3.1984806060791,0.0,0.0,2.01166725158691,4.45943164825439,0.0,0.0,1.24568688869476,0.755833625793457,0.0,0.446066737174988,0.0,0.252916812896729,38.0,0.0,0.0834003686904907,0.0,0.0,-0.0336307436227798,20.2299995422363,0.0,0.0,-0.00744553282856941,0.0,0.0,0.0,-0.000603174732532352,0.0,0.0,0.0,0.0,0.0,0.0,-2.04328189283842e-05,0.0,220.0,0.0,0.0,0.0,0.0,0.0,150.0,0.0,13.1851243972778,0.5,0.0,0.0,0.0,11.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,10.0,914.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.385642975568771,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,1.0,0.0,8.0,11.7744693756104,0.0,0.0,10.3320922851562,0.0,0.0,474.577545166016,0.0,9.33209228515625,2.0,450.597717285156,0.0,8.3639612197876,8.33209228515625,0.0
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.52578341960907,744.264831542969,5.29122352600098,11.4386529922485,3.0,0.0,696.878234863281,4.12667608261108,0.19245009124279,385.235687255859,0.0,3.68572473526001,0.0,,0.0,0.0,2.70473051071167,0.0,0.0,1.62027525901794,7.04854726791382,0.609068870544434,0.786432921886444,3.46876192092896,0.25,0.751061797142029,1.0,0.242851123213768,0.655185341835022,0.406526267528534,0.641962587833405,0.0,2.43318581581116,0.0,0.0,2.28753328323364,0.0589255653321743,3.80744242668152,1.67422485351562,4.45943164825439,0.0,0.0,1.03659951686859,0.493026673793793,3.0,0.18955272436142,0.0,0.0749630704522133,50.0,,0.300519555807114,,,-0.169532507658005,18.4599990844727,,1.63915002346039,0.0200326517224312,0.0,2.42161870002747,0.0,-0.0629015788435936,0.0,0.0,,1.0,2.66466617584229,0.0,0.139449030160904,0.0,150.0,0.0,,,0.0,,97.0,0.0,2.38110160827637,0.5,,0.0,0.0680413842201233,9.09090900421143,4.58575630187988,0.0,0.164266422390938,4.13265323638916,0.0,3.0,,1.9753086566925,419.019989013672,0.0,,,,0.0240562614053488,0.0436981171369553,0.996261537075043,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,15.0,12.5489377975464,0.0,2.38110160827637,12.3283681869507,0.0,0.0,530.377807617188,0.0,15.3283681869507,1.0,581.922058105469,,8.26758480072021,16.9925518035889,0.0
-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%2C1-2H3,0.537457466125488,1090.64880371094,8.31239128112793,20.6567363739014,2.0,0.0,1072.39001464844,6.21862268447876,0.0833333358168602,856.695251464844,0.0,5.02865123748779,0.0,,0.0,0.0,3.68484449386597,5.0,0.0,2.81112456321716,10.5696802139282,0.423181384801865,1.81620156764984,6.0746898651123,0.333333343267441,0.515020430088043,1.0,0.214076176285744,0.100000001490116,1.08299374580383,0.534224450588226,0.0,3.5966112613678,0.0,0.0,3.93726968765259,0.0138888889923692,1.23050880432129,2.57922148704529,5.08746290206909,0.0,0.0,1.58769059181213,0.991406619548798,3.0,0.489290118217468,0.0,0.264237940311432,74.0,0.0,0.436508595943451,,,-0.213224649429321,35.5299987792969,,1.43631136417389,-0.0571882985532284,0.0,2.10492348670959,0.0,0.15274803340435,0.0,0.0,,1.0,2.62386274337769,0.0,-0.191196873784065,0.0,618.0,0.0,,,1.0,,303.0,0.0,10.111554145813,0.5,,0.0,0.0680413842201233,15.0588235855103,8.7603759765625,0.0,0.144337564706802,9.0,0.0,3.0,,5.44444465637207,1097.03002929688,0.0,,,,0.0240562614053488,0.0335307456552982,0.769331514835358,0.0,0.0,,0.365148365497589,0.0,0.0,5.0,4.0,,0.0,21.0,19.3234062194824,0.0,1.65096366405487,18.6604595184326,0.0,1.0,841.335021972656,0.0,21.9925518035889,2.0,905.096130371094,,12.5102252960205,24.0991134643555,0.0
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.56066012382507,328.031677246094,2.56066012382507,0.0,0.0,0.353553384542465,96.158592224121,2.91421365737915,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.05600070953369,0.609867811203003,0.0,2.37062120437622,0.0,0.230508372187614,0.5,2.09263730049133,0.0,0.0,0.0,0.515432417392731,0.0,0.0,0.0,3.28936100006104,0.0,0.0,0.537852883338928,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.239392504096031,0.0,0.0,-0.0809684842824936,20.2299995422363,0.0,1.06066012382507,-0.111551217734814,0.0,0.353553384542465,0.0,0.0728234425187111,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.63265311717987,1.0,0.0,0.0,5.33333349227905,34.0400009155273,0.0,0.0,0.0,3.0,0.0,0.0,0.610322952270508,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,29.9127292633057,0.0,0.0,11.1873044967651,0.0,0.0,309.586181640625,0.0,36.3255653381348,2.0,307.542694091797,0.0,5.207106590271,11.7959566116333,0.0
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,9.55810642242432,1.41421353816986,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.258198887109756,0.0,0.0,999.0009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.00289858062751591,0.0,0.0,-0.00120552268344909,38.3800010681152,0.0,0.0,-0.000243767673964612,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3000000000.0,0.0,1.0,0.0,0.0,0.0,-294967296.0,0.0,0.0,0.999000012874603,0.0,0.0,0.0,9.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,,4.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.74374914169312,0.0,0.0,2.71997618675232,0.0,0.0,32.0300483703613,1.0,1.35998809337616,0.0,22.0020027160645,0.0,2.70710682868958,0.0,0.0
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,1.39756846427917,891.355834960938,6.43042802810669,22.5624942779541,1.0,0.0,853.014221191406,6.2197732925415,0.517399609088898,567.191162109375,0.0,4.62147760391235,0.0,,0.0,0.0,3.19825744628906,0.0,0.0,2.52186107635498,7.12933444976807,0.71903783082962,1.48944389820099,3.55581760406494,0.0,0.770713925361633,0.5,0.413860201835632,0.0,0.650820195674896,0.854152739048004,0.0,0.70710676908493,0.0,0.0,2.64462018013,0.0698895081877708,1.94196712970734,1.67264795303345,4.80735492706299,0.0,0.0,0.986880838871002,0.590907156467438,4.0,0.237114802002907,0.0,0.0840884298086166,68.0,0.0,0.183328747749329,,,0.00673824455589056,88.5100021362305,,3.07431793212891,-0.0202541593462229,0.0,3.72613835334778,0.0,-0.0452435165643692,0.0,0.0,,1.0,5.50993871688843,0.0,-0.0438991710543633,0.0,286.0,0.0,,,0.0,0.0,134.0,0.0,0.5,0.333333343267441,,0.0,0.0555555559694767,12.0714282989502,5.11154460906982,0.0,0.17526113986969,4.67999982833862,0.0,2.0,,2.75,218.070007324219,0.0,,,,0.020833333954215,0.0487841814756393,0.484951496124268,0.0,2.25160002708435,,0.0,0.0,0.25,5.0,0.0,,0.0,21.0,18.592321395874,0.0,3.53277564048767,16.8783264160156,0.0,0.0,569.2880859375,0.0,24.2062301635742,1.0,654.679321289062,0.0,10.8783149719238,25.8712196350098,0.0
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.20412415266037,411.458740234375,3.9318516254425,3.83036923408508,0.0,0.0,284.576232910156,2.91228413581848,0.0,92.2054672241211,0.0,2.30209517478943,0.0,0.0,0.0,0.0,1.59538793563843,5.0,0.0,1.10517168045044,4.92996120452881,0.208113878965378,0.348461717367172,3.13071346282959,0.0,0.238415777683258,0.666666686534882,0.111803397536278,0.0,0.144337564706802,0.208113878965378,0.0,0.0,1.0,0.0,2.22688794136047,0.0,0.0,1.57213497161865,4.0,0.0,0.0,1.05989062786102,0.712844133377075,0.0,0.129056945443153,0.0,0.0353553406894207,34.0,0.0,0.0232657622545958,0.0,0.0,0.0058974833227694,32.5900001525879,0.0,0.492799282073975,-0.0105061186477542,0.0,0.594861328601837,0.0,-0.00612894864752889,0.0,0.0,0.0,0.0,0.492799282073975,0.0,-0.000845108355861157,0.0,64.0,0.0,1.0,0.0,0.0,0.0,60.0,0.0,6.08364343643188,0.400000005960464,0.0,0.0,0.102062076330185,6.125,3.04182171821594,0.0,0.0721687823534012,3.11111116409302,0.0,0.0,0.0,1.79999995231628,305.019989013672,0.0,0.0,0.0,0.0,0.0883883461356163,0.0395284704864025,0.777084589004517,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,1.0,0.0,7.0,9.13445663452148,0.0,0.0,8.719651222229,0.0,0.0,348.385192871094,0.0,9.66446208953857,0.0,365.611114501953,0.0,5.81999111175537,7.99655437469482,0.0
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,312.679534912109,4.41421365737915,5.16618537902832,1.0,0.0,263.27392578125,2.76776695251465,0.0,210.947860717773,0.0,1.70710682868958,0.0,0.0,0.0,0.0,1.03033006191254,7.0,0.0,0.603553414344788,6.52709770202637,0.0,0.338388353586197,4.11535501480103,0.0,0.0,1.0,0.0,0.0,0.176776692271233,0.0,0.0,2.07099652290344,0.0,0.0,2.55644202232361,0.0,0.0,1.55767750740051,4.16992521286011,0.0,0.0,0.924667656421661,0.528838753700256,0.0,0.285557121038437,0.0,0.139419376850128,30.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,120.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,9.33325862884521,0.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,8.0,657.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.757947742938995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,6.0,9.35998821258545,0.0,0.0,8.16618537902832,0.0,0.0,381.587432861328,1.0,7.16618537902832,2.0,354.840148925781,0.0,6.94974756240845,6.16618537902832,0.0
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.288675129413605,355.858245849609,3.3938467502594,1.0,1.0,0.0,213.793838500977,2.74318218231201,0.0,36.9196434020996,0.0,1.89384686946869,0.0,,0.0,0.0,1.30671286582947,0.0,0.0,0.901047587394714,4.38675117492676,0.19245009124279,0.20412415266037,2.41068363189697,0.0,0.16666667163372,0.333333343267441,0.16666667163372,0.0,0.0,0.128300055861473,0.0,1.85053586959839,0.0,0.0,1.65470051765442,0.0,1.0,0.940455734729767,3.80735492706299,0.0,0.0,0.534377872943878,0.303561210632324,1.0,0.0641500279307365,0.0,0.0,30.0,,0.00145821506157517,,,-0.000488055811729282,0.0,,0.40824830532074,-0.000225165713345632,0.0,0.433012694120407,0.0,-1.5397899915115e-05,0.0,0.0,,1.0,0.40824830532074,0.0,-4.88075784232933e-07,0.0,42.0,0.0,,,0.0,,45.0,0.0,6.08364343643188,0.25,,0.0,0.102062076330185,5.14285707473755,3.04182171821594,0.0,0.102062076330185,2.34375,0.0,5.0,,1.5,183.0,0.0,,,,0.0320750139653683,0.0320750139653683,0.517741560935974,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,5.0,7.0,0.0,0.0,7.0,0.0,0.0,310.962677001953,,8.0,1.0,320.438293457031,,5.11288404464722,5.0,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.901047587394714,650.298767089844,5.18154048919678,10.7159271240234,1.0,0.0,518.221374511719,4.76735210418701,0.0,362.819366455078,0.0,2.8497359752655,0.0,,0.0,0.0,2.44046878814697,0.0,0.0,1.57812106609344,6.15104198455811,0.247869700193405,0.959275722503662,3.21579432487488,0.0,0.320910006761551,1.0,0.249071195721626,0.0,0.308604001998901,0.273969262838364,0.0,0.854574024677277,1.0,0.0,2.17886900901794,0.0,1.21644043922424,1.12064027786255,4.45943164825439,0.0,0.0,0.749407768249512,0.407960265874863,2.0,0.159824520349503,0.0,0.0483729317784309,50.0,,0.187865033745766,,,-0.0881277248263359,52.8199996948242,,0.986532926559448,0.00757989939302206,0.0,1.6048811674118,0.0,-0.037441223859787,0.0,0.0,,0.0,1.69683313369751,0.0,0.052487701177597,0.0,162.0,0.0,,,0.0,,103.0,0.0,3.53277564048767,0.5,,0.0,0.0833333358168602,9.09090900421143,5.77497339248657,0.0,0.142258897423744,4.13265323638916,0.0,4.0,,3.26530623435974,290.029998779297,0.0,,,,0.0277777779847383,0.0248451996594667,0.892374098300934,0.0,0.16666667163372,,0.0,0.0,0.0,6.0,0.0,,0.0,11.0,12.9089260101318,0.0,1.19055080413818,11.9965543746948,0.0,1.0,494.740112304688,0.0,16.0482978820801,1.0,532.821838378906,,8.26758480072021,12.3286466598511,0.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.40824830532074,180.682388305664,2.27005553245544,0.0,0.0,0.0,68.0624389648438,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.68613719940186,0.595170080661774,0.0,2.51933932304382,0.0,0.0,0.5,0.524890661239624,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.13103771209717,0.0,0.0,1.04978132247925,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.152642473578453,0.0,0.0,-0.0496864542365074,0.0,0.0,0.40824830532074,-0.0685682073235512,0.0,0.0,0.0,0.0419334247708321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,29.0300006866455,0.0,0.0,0.0,3.0,0.0,0.0,0.356188267469406,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,28.1382598876953,0.0,0.0,9.85521221160889,0.0,0.0,242.588073730469,0.0,17.5679664611816,2.0,218.266159057617,0.0,4.28445720672607,17.4255065917969,0.0
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.20412415266037,573.573486328125,4.93185186386108,6.33237028121948,1.0,0.0,459.897857666016,3.64626431465149,0.0,283.881530761719,0.0,2.69067072868347,0.0,,0.0,0.0,1.96861410140991,2.0,0.0,1.51341998577118,6.30096483230591,0.19500832259655,0.637136876583099,3.67845058441162,0.0,0.227559179067612,0.75,0.117851130664349,0.0,0.348461717367172,0.219784736633301,0.0,1.71464776992798,0.0,0.0,2.26592874526978,0.0,0.25,1.42194879055023,4.32192802429199,0.0,0.0,0.865199267864227,0.566729784011841,1.0,0.216090485453606,0.0,0.0985707640647888,42.0,0.0,0.0671046748757362,,,-0.0422465465962887,12.0299997329712,,0.433012694120407,0.00629425328224897,0.0,0.61237245798111,0.0,0.00306864851154387,0.0,0.0,,1.0,0.679412364959717,0.0,-0.000493153347633779,0.0,133.0,0.0,,,0.0,1.0,107.0,0.0,8.73702907562256,0.428571432828903,,0.0,0.102062076330185,8.10000038146973,4.19535875320435,0.0,0.0721687823534012,4.76033067703247,0.0,5.0,,3.11111116409302,439.010009765625,0.0,,,,0.0320750139653683,0.0226804614067078,0.594268262386322,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,9.0,10.3599882125854,0.0,0.0,10.3323707580566,0.0,0.0,493.571624755859,0.0,11.3323707580566,3.0,513.463195800781,,7.23420429229736,9.33237075805664,0.0
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,378.207672119141,5.41421365737915,7.66418409347534,2.0,0.0,331.825592041016,3.47487378120422,0.0,285.322479248047,0.0,2.20710682868958,0.0,0.0,0.0,0.0,1.38388347625732,8.0,0.0,0.853553414344788,8.06510257720947,0.0,0.515165030956268,4.99156379699707,0.0,0.0,1.0,0.0,0.100000001490116,0.301776707172394,0.0,0.0,3.94930672645569,0.0,0.0,3.02658605575562,0.0,0.0,1.78445708751678,4.45943164825439,0.0,0.0,1.01031041145325,0.492799282073975,0.0,0.297430664300919,0.0,0.174230858683586,38.0,0.0,0.167645782232285,0.0,0.0,-0.0912995710968971,9.22999954223633,0.0,0.0,-0.00174603227060288,0.0,0.0,0.0,0.0073190163820982,0.0,0.0,0.0,0.0,0.0,0.0,0.00170296500436962,0.0,220.0,0.0,0.0,0.0,0.0,0.0,150.0,0.0,9.65811824798584,0.5,0.0,0.0,0.0,11.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,10.0,914.010009765625,0.0,0.0,1.0,0.0,0.0,0.0,0.127100676298141,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,8.0,11.7744693756104,0.0,0.0,10.6641836166382,0.0,0.0,447.205413818359,0.0,9.66418361663818,4.0,419.517944335938,0.0,8.3639612197876,8.66418361663818,0.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,69.3951950073242,2.41421365737915,1.33209192752838,1.0,0.0,42.0392265319824,1.35355341434479,0.0,16.9166107177734,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,1.0,0.0,0.0,3.15432047843933,0.0,0.0,1.41978120803833,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.584890604019165,0.0,0.0,0.255833625793457,3.32192802429199,0.0,0.0,0.079056940972805,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.127094745635986,0.0,0.0,-0.0700253546237946,20.2299995422363,0.0,0.0,-0.0161777287721634,0.0,0.0,0.0,0.0411044731736183,0.0,0.0,0.0,0.0,0.0,0.0,-0.0184487644582987,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,80.0100021362305,0.0,0.0,0.0,0.0,0.0,0.0,0.71830290555954,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,2.0,2.0,5.77446889877319,0.0,0.0,4.33209180831909,0.0,0.0,114.092819213867,0.0,3.33209204673767,2.0,95.6312637329102,0.0,4.12132024765015,2.33209204673767,0.0
-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%29,0.75809121131897,1294.69812011719,7.30886173248291,18.9928302764893,1.0,0.0,1243.97448730469,6.14849710464478,0.136082768440247,913.325561523438,0.0,5.12524175643921,0.0,,0.0,0.0,4.04780149459839,0.0,0.0,3.36411070823669,8.3441276550293,0.570337891578674,2.09264492988586,4.62404251098633,0.0,0.765579283237457,1.0,0.255252510309219,0.0,1.38631558418274,0.857429087162018,0.0,1.07576775550842,1.0,0.0,3.08552765846252,0.0410666055977345,1.01626551151276,2.14216327667236,4.90689039230347,0.0,0.0,1.42868208885193,0.969816863536835,1.0,0.464180260896683,0.0,0.250395506620407,74.0,0.0,0.27905410528183,0.0,0.0,-0.258491635322571,41.8199996948242,0.0,1.81439781188965,0.199997544288635,0.0,2.83498930931091,0.0,-0.0879223123192787,0.0,0.0,,2.0,3.97108125686646,0.0,0.00060497474623844,0.0,362.0,0.0,1.0,,0.0,0.0,194.0,0.0,8.73702907562256,0.5,0.0,0.0,0.151374712586403,11.484375,11.1401453018188,0.0,0.251375645399094,5.36507940292358,0.0,7.0,0.0,2.76543211936951,519.030029296875,0.0,0.0,1.0,,0.0518340393900871,0.0675251036882401,0.699252307415009,0.0,0.0,,0.5,0.0,0.0,8.0,0.0,1.0,0.0,21.0,16.9089260101318,0.0,3.14734530448914,17.3286457061768,0.0,0.0,846.215026855469,0.0,23.5455856323242,0.0,968.264526367188,0.0,10.6733617782593,23.1587371826172,2.0
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.40824830532074,490.815856933594,5.77005577087402,8.33209228515625,2.0,0.0,418.455322265625,4.30384254455566,0.0,364.2529296875,0.0,2.38502788543701,0.0,0.0,0.0,0.0,1.50969266891479,8.0,0.0,0.94251388311386,8.56510257720947,0.102062076330185,0.578069627285004,5.26478433609009,0.0,0.0721687823534012,1.0,0.144337564706802,0.100000001490116,0.346256941556931,0.0510310381650925,0.0,3.70501327514648,1.0,0.0,3.57333540916443,0.0,0.666666686534882,2.13239216804504,4.58496236801147,0.0,0.0,1.33105230331421,0.816196084022522,0.0,0.488749444484711,0.0,0.283098042011261,44.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000106062878330704,0.0,277.0,0.0,0.0,0.0,0.0,0.0,169.0,0.0,11.2405834197998,0.5,0.0,0.0,0.0,12.0,2.12520051002502,0.0,0.0,9.09090900421143,0.0,0.0,0.0,11.1111106872559,957.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.868217766284943,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.0,0.0,0.0,9.0,12.7744693756104,0.0,0.0,11.3320922851562,0.0,0.0,529.013122558594,0.0,11.6641836166382,2.0,509.270263671875,0.0,9.23420429229736,9.33209228515625,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.288675129413605,386.591156005859,3.3938467502594,2.95173740386963,0.0,0.0,229.686569213867,2.74318218231201,0.0,38.188850402832,0.0,1.89384686946869,0.0,,0.0,0.0,1.30671286582947,0.0,0.0,0.901047587394714,4.5206446647644,0.218217894434929,0.20412415266037,2.4776303768158,0.0,0.188982233405113,0.333333343267441,0.188982233405113,0.0,0.0,0.145478591322899,0.0,0.0,0.0,0.0,1.73200392723083,0.0,0.0,0.985086858272552,3.80735492706299,0.0,0.0,0.560145676136017,0.31843826174736,1.0,0.0727392956614494,0.0,0.0,30.0,0.0,0.0253398139029741,,,-0.00822960771620274,0.0,,0.40824830532074,-0.0041178073734045,0.0,0.433012694120407,0.0,-0.000310150673612952,0.0,0.0,,0.0,0.40824830532074,0.0,-1.23409672596608e-05,0.0,42.0,0.0,,,0.0,0.0,45.0,0.0,6.08364343643188,0.25,,0.0,0.102062076330185,5.14285707473755,3.04182171821594,0.0,0.102062076330185,2.34375,0.0,5.0,,1.5,102.01000213623,0.0,,,,0.0320750139653683,0.0363696478307247,0.436286270618439,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,5.0,14.7127532958984,0.0,0.0,8.95173740386963,0.0,0.0,338.915740966797,0.0,11.9034748077393,0.0,351.276214599609,,5.11288404464722,8.90347480773926,0.0
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.40824830532074,93.059455871582,2.27005553245544,0.0,1.0,0.0,38.0336570739746,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.10191416740417,0.0745356008410454,0.0,1.41289937496185,0.0,0.0,0.5,0.129099443554878,0.333333343267441,0.0,0.0,0.0,1.41421353816986,0.0,1.0,0.842640161514282,0.0,1.41421353816986,0.241202265024185,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.095205806195736,0.0,0.0,-0.0434895046055317,20.2299995422363,0.0,0.40824830532074,-0.0059764520265162,0.0,0.0,0.0,0.00186305318493396,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,80.0100021362305,0.0,0.0,0.0,0.0,0.0,0.0,0.624107718467712,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,2.0,5.77446889877319,1.0,0.0,4.33209180831909,0.0,0.0,122.242790222168,0.0,4.66418409347534,1.0,107.536979675293,0.0,4.28445720672607,2.33209204673767,0.0
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.577350258827209,472.177490234375,3.78769373893738,4.28382921218872,0.0,0.0,311.397521972656,3.3650438785553,0.0,80.1121444702148,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,4.89050817489624,0.304284185171127,0.333333343267441,2.61192059516907,0.0,0.23998136818409,0.666666686534882,0.263517826795578,0.0,0.0,0.273268550634384,0.0,0.0,0.0,0.0,1.91285252571106,0.0,0.0,1.07860255241394,4.0,0.0,0.0,0.56707900762558,0.40332418680191,2.0,0.087839275598526,0.0,0.0,36.0,0.0,0.0807017013430595,,,-0.0240483935922384,20.2299995422363,,0.81649661064148,-0.00453288946300745,0.0,0.760079681873322,0.0,-0.00238370569422841,0.0,0.0,,0.0,1.13807117938995,0.0,-0.0339868478477001,0.0,62.0,0.0,,,0.0,0.0,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,113.019996643066,0.0,,,,0.0277777779847383,0.043919637799263,0.593627095222473,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,16.4872226715088,0.0,0.333333343267441,10.2838296890259,0.0,0.0,378.673126220703,0.0,14.5676584243774,0.0,402.122009277344,,5.98312759399414,11.5676584243774,0.0
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.742575824260712,1134.87219238281,6.72307538986206,31.0723724365234,2.0,0.0,1150.83911132812,5.30504083633423,0.164266422390938,886.313903808594,0.0,4.6332836151123,0.0,,0.0,0.0,3.23639321327209,1.0,0.0,2.5088369846344,9.62786388397217,0.704970896244049,1.57611691951752,5.15918636322021,0.200000002980232,0.901198387145996,0.75,0.27130451798439,0.142857149243355,0.767508387565613,0.975243747234344,0.0,2.05947661399841,1.0,0.0,3.18375539779663,0.0378436781466007,2.26758503913879,2.33770799636841,4.80735492706299,0.0,0.0,1.4060081243515,0.896286487579346,3.0,0.504793107509613,0.0,0.218189314007759,64.0,0.0,0.473629713058472,,,-0.19696044921875,35.5299987792969,,2.00668382644653,-0.0542182065546513,0.0,2.88538336753845,0.0,-0.0359604172408581,0.0,0.0,,1.0,3.79931259155273,0.0,-0.0518374107778072,0.0,299.0,0.0,,,0.0,0.0,150.0,0.0,2.24957680702209,0.428571432828903,,0.0,0.0680413842201233,12.0714282989502,8.44337368011475,0.0,0.135508760809898,5.77777767181396,0.0,3.0,,2.99432897567749,443.040008544922,0.0,,,,0.0240562614053488,0.0316699855029583,0.75534051656723,0.0,0.0,,0.447213590145111,0.0,0.0,6.0,0.0,,0.0,20.0,59.5814971923828,0.0,3.30192732810974,21.3131351470947,0.0,0.0,799.453247070312,0.0,25.645227432251,1.0,881.54345703125,0.0,10.5520420074463,35.8392944335938,0.0
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.607487261295319,655.822326660156,4.75321865081787,19.2301235198975,0.0,0.0,554.612243652344,3.95757436752319,0.19245009124279,247.103988647461,0.0,3.25214004516602,0.0,,0.0,0.0,2.55553245544434,0.0,0.0,1.23876953125,5.72950744628906,0.582990348339081,0.652908384799957,3.02432322502136,0.0,0.629416704177856,1.0,0.29038667678833,0.0,0.19245009124279,0.51647961139679,0.0,0.0,0.0,0.0,2.16038513183594,0.0629940778017044,0.0,1.44714856147766,4.70043992996216,0.0,0.0,0.830850064754486,0.374910205602646,3.0,0.143817186355591,0.0,0.0323382578790188,62.0,0.0,0.184647783637047,,,0.0116413980722427,88.5100021362305,,1.53953051567078,-0.0213262028992176,0.0,2.45907616615295,0.0,-0.0469178855419159,0.0,0.0,,0.0,2.35705637931824,0.0,-0.0614868551492691,0.0,240.0,0.0,0.0,,0.0,0.0,123.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0680413842201233,11.0769233703613,5.85380077362061,0.0,0.184195280075073,4.48148155212402,0.0,3.0,,2.72108840942383,133.070007324219,0.0,,,,0.0240562614053488,0.0502585358917713,0.814492881298065,0.0,2.25160002708435,,0.0,0.0,0.25,6.0,0.0,,0.0,18.0,17.592321395874,0.0,1.65096366405487,15.8783264160156,0.0,0.0,470.634307861328,0.0,22.2062301635742,0.0,521.519958496094,0.0,7.56047773361206,22.5391273498535,0.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.856304705142975,1028.55419921875,4.6258978843689,22.1764240264893,0.0,0.0,877.180786132812,4.25015163421631,0.383276641368866,324.748901367188,0.0,3.70183181762695,0.0,,0.0,0.0,2.08798956871033,0.0,0.0,1.34559619426727,7.1337308883667,1.41554462909698,0.636894524097443,3.6501989364624,0.0,1.46738290786743,0.666666686534882,0.530470132827759,0.0,0.16666667163372,1.54501390457153,0.0,0.0,0.0,0.0,2.92770624160767,0.220391139388084,0.0,2.37327098846436,4.32192802429199,0.0,0.0,1.08358347415924,0.542503595352173,4.0,0.246641606092453,0.0,0.0672100484371185,48.0,0.0,0.107515439391136,0.0,,-0.0102050108835101,26.0200004577637,0.0,2.34109139442444,-0.0552142076194286,0.0,2.75576376914978,0.0,-0.00278427987359464,0.0,0.0,,0.0,3.51055836677551,0.0,0.00187306851148605,0.0,109.0,0.0,0.0,,0.0,0.0,76.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0555555559694767,8.10000038146973,4.29827976226807,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.55017304420471,106.040000915527,0.0,0.0,,,0.020833333954215,0.0828964710235596,0.607579112052917,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,0.0,0.0,14.0,33.4982490539551,0.0,3.96540641784668,16.0213966369629,0.0,0.0,703.504028320312,1.0,26.0427951812744,0.0,785.960632324219,0.0,7.72361469268799,43.9105758666992,0.0
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.705118358135223,631.22216796875,4.21521425247192,6.99627590179443,2.0,0.0,403.286285400391,3.81605911254883,0.232307806611061,209.272094726562,0.0,2.78412985801697,0.0,0.0,0.0,0.0,2.16452169418335,1.0,0.0,0.79993736743927,5.97716236114502,0.953956961631775,0.340206921100616,3.51816773414612,0.0,1.18461942672729,1.0,0.431186228990555,0.25,0.136082768440247,0.668369889259338,0.0,1.94416129589081,2.0,0.0,2.801194190979,0.123199820518494,2.14913988113403,2.05553817749023,4.16992521286011,0.0,0.0,1.38192498683929,0.415963649749756,0.0,0.159020692110062,0.0,0.0586770139634609,42.0,0.0,0.264785915613174,0.0,0.0,-0.10978601872921,22.0,1.0,1.49826681613922,-0.0798972621560097,0.0,2.17455840110779,0.0,0.099812276661396,0.0,0.0,0.0,0.0,1.60792303085327,0.0,-0.0425219461321831,0.0,84.0,0.117851130664349,0.0,0.0,2.0,0.0,58.0,0.0,2.38110160827637,0.5,0.0,0.0,0.185892507433891,7.11111116409302,2.94168281555176,0.0,0.20412415266037,2.72222232818604,0.0,0.0,0.0,1.4693877696991,289.019989013672,0.0833333358168602,0.0,0.0,0.0,0.125,0.100343681871891,0.925846099853516,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,9.0,10.1344566345215,0.0,1.0,9.83064746856689,0.0,1.0,449.521942138672,0.0,13.1627397537231,1.0,493.300231933594,0.0,6.85337114334106,10.0517435073853,0.0
-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%2C1-3H3,1.63090085983276,1557.90417480469,8.50414943695068,38.1596183776855,3.0,0.176776692271233,1492.72094726562,7.53960704803467,0.16666667163372,1276.9013671875,0.0,5.32280158996582,0.0,,0.0,0.0,4.29217720031738,2.0,0.0,2.67718195915222,12.7901029586792,1.96782827377319,1.81209897994995,8.95805168151855,1.5,2.76574087142944,1.0,1.30242872238159,0.355689316987991,1.07488453388214,2.23869299888611,0.111803397536278,3.89898109436035,0.0,0.0,7.00996732711792,0.0589993596076965,1.19526600837708,4.91267251968384,5.16992521286011,0.0,0.0,3.60228371620178,1.58016502857208,2.0,0.989426374435425,0.0,0.637012660503387,84.0,0.0,0.48147913813591,,,-0.354701012372971,105.870002746582,,2.77902126312256,0.282626092433929,0.0,4.1072244644165,0.0,-0.184891670942307,0.0,0.0,,0.0,4.10325860977173,0.0,-0.0223478730767965,0.0,661.0,0.0,0.0,,0.0,0.0,274.0,0.0,4.34811925888062,0.5,,0.0,0.0833333358168602,16.0555553436279,5.46568870544434,0.0,0.107038088142872,7.55555534362793,0.0,4.0,,5.26748991012573,919.070007324219,0.0,,,,0.0277777779847383,0.0354266166687012,0.144147276878357,0.0,0.0,,0.412740916013718,0.0,0.0,6.0,0.0,,0.0,24.0,39.0037956237793,0.0,0.333333343267441,38.0829467773438,0.0,0.0,1098.20812988281,0.0,44.0612449645996,4.0,1206.18225097656,0.0,13.5960121154785,41.9852027893066,0.0
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.760079681873322,615.891174316406,4.19837713241577,4.4985556602478,2.0,0.0,470.142120361328,3.87279200553894,0.16666667163372,162.253005981445,0.0,2.86036610603333,0.0,0.0,1.31037068367004,0.0,1.81676292419434,0.0,0.0,1.33160018920898,5.654700756073,0.734001040458679,0.504473328590393,3.06538414955139,0.0,0.551335453987122,0.666666686534882,0.395833343267441,0.333333343267441,0.0680413842201233,0.556917726993561,0.0,0.0,1.0,0.0,2.36602544784546,0.0833333358168602,3.14734530448914,1.54684817790985,4.16992521286011,0.0,0.0,0.699759542942047,0.399919837713242,0.0,0.125,0.0,0.020833333954215,42.0,1.0,0.134244427084923,0.0,0.0,-0.0848964154720306,59.939998626709,0.0,1.47827804088593,-0.00606157071888447,1.65096366405487,1.55802857875824,0.0,0.0382755063474178,0.0,0.0,0.0,0.0,2.07593297958374,0.0,-0.0118374163284898,0.0,84.0,0.0,0.0,0.0,0.0,3.0,67.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0680413842201233,7.11111116409302,0.0,0.0,0.20412415266037,2.72222232818604,0.0,0.0,0.0,1.70414197444916,369.040008544922,0.0,0.0,0.0,0.0,0.020833333954215,0.0520833320915699,0.566078841686249,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,10.0,10.4399518966675,0.0,1.65096366405487,10.1909141540527,0.0,0.0,452.586364746094,0.0,14.077075958252,2.0,490.183990478516,0.0,6.85337114334106,11.5509023666382,0.0
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.577350258827209,599.881958007812,3.78769373893738,7.81886053085327,0.0,0.0,396.723083496094,3.3650438785553,0.0,105.12735748291,0.0,2.30453038215637,0.0,0.0,0.5,0.0,1.4267463684082,3.0,0.0,1.30473780632019,6.16263151168823,0.809365212917328,0.333333343267441,3.65749669075012,0.0,0.658991515636444,0.666666686534882,0.655335068702698,0.0,0.0,0.815781891345978,0.0,0.0,1.0,0.0,3.29037189483643,0.0,0.0,2.02608823776245,4.0,0.0,0.0,1.11613798141479,0.918734669685364,0.0,0.251476973295212,0.0,0.0,36.0,1.0,0.114943027496338,0.0,0.0,-0.0504700802266598,35.8800010681152,0.0,0.81649661064148,-0.00440049171447754,0.0,0.760079681873322,0.0,0.0117171900346875,0.0,0.0,1.0,0.0,1.13807117938995,0.0,-0.0325699672102928,0.0,62.0,0.0,0.0,0.0,0.0,1.0,58.0,0.0,1.65096366405487,0.400000005960464,0.0,0.0,0.0833333358168602,6.125,4.24264049530029,0.0,0.16666667163372,2.51999998092651,0.0,0.0,0.0,1.79999995231628,233.029998779297,0.0,0.0,0.0,0.0,0.0510310381650925,0.125738486647606,0.602550327777863,1.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,7.0,51.9780654907227,0.0,0.333333343267441,14.1512308120728,0.0,1.0,484.582885742188,0.0,22.1638946533203,1.0,512.491394042969,0.0,5.98312759399414,19.9094829559326,0.0
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,352.529296875,4.91421365737915,6.33209180831909,1.0,0.0,303.955413818359,3.12132024765015,0.0,251.611511230469,0.0,1.95710682868958,0.0,0.0,0.0,0.0,1.20710682868958,8.0,0.0,0.728553414344788,7.1040678024292,0.0,0.426776707172394,4.52333450317383,0.0,0.0,0.800000011920929,0.0,0.0,0.239276692271233,0.0,0.0,2.12520051002502,0.0,0.0,2.84492707252502,0.0,0.0,1.76166725158691,4.32192802429199,0.0,0.0,1.06891012191772,0.630833625793457,0.0,0.357678383588791,0.0,0.190416812896729,34.0,0.0,0.0834003686904907,0.0,0.0,-0.0336307436227798,20.2299995422363,0.0,0.0,-0.00744553282856941,0.0,0.0,0.0,-0.000603174732532352,0.0,0.0,0.0,0.0,0.0,0.0,-2.04328189283842e-05,0.0,165.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,11.2405834197998,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,751.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.850634634494781,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,1.0,0.0,7.0,10.7744693756104,0.0,0.0,9.33209228515625,0.0,0.0,416.454711914062,0.0,8.33209228515625,2.0,392.544250488281,0.0,7.65685415267944,7.33209180831909,0.0
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.977283895015717,438.173309326172,4.03658103942871,6.719651222229,4.0,0.0,332.662445068359,3.85084986686707,0.235702261328697,223.703430175781,0.0,1.98126077651978,0.0,0.0,0.0,0.0,1.0157356262207,1.0,0.0,0.544331073760986,6.6399188041687,0.762503206729889,0.0,3.18905282020569,0.0,0.622258186340332,0.666666686534882,0.638203024864197,1.63976919651031,0.0,0.588755190372467,0.0,1.80720400810242,1.0,0.0,2.77394127845764,0.0833333358168602,3.61440801620483,1.33299338817596,4.16992521286011,0.0,0.0,0.676277458667755,0.257109791040421,0.0,0.0,0.0,0.0,36.0,0.0,0.217788726091385,0.0,0.0,-0.0859978199005127,20.3099994659424,1.0,1.41222512722015,-0.0219308920204639,0.0,1.05219888687134,0.0,-0.0502094328403473,0.0,0.0,0.0,0.0,1.36082768440247,0.0,0.0894733890891075,1.0,96.0,0.0,0.0,0.0,0.0,0.0,63.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,9.0,1.41421353816986,0.0,0.0,3.92000007629395,0.0,0.0,0.0,4.5,457.019989013672,0.0,1.0,0.0,0.0,0.0,0.0,0.738153874874115,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,8.0,10.1344566345215,0.0,1.0,8.83064746856689,0.0,0.0,389.071472167969,0.0,10.8303689956665,3.0,388.790344238281,0.0,7.43915748596191,8.99655437469482,0.0
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.333333343267441,822.881591796875,5.380539894104,10.1661853790283,2.0,0.0,754.815979003906,3.97466635704041,0.0833333358168602,499.360107421875,0.0,3.36525130271912,0.0,0.0,0.0,0.0,2.5609130859375,7.0,0.0,1.58377695083618,7.97431135177612,0.80592143535614,0.686886727809906,5.12136459350586,0.0,1.25776946544647,1.0,0.258198887109756,0.25,0.402368932962418,1.19321978092194,0.0,3.93623065948486,0.0,0.0,3.51304459571838,0.0645497217774391,0.666666686534882,2.90345525741577,4.45943164825439,0.0,0.0,2.18619155883789,1.36481916904449,0.0,0.532060146331787,0.0,0.311673641204834,48.0,0.0,0.0899687558412552,0.0,0.0,-0.0506680272519588,3.24000000953674,0.0,1.04044008255005,-0.00511300191283226,0.0,1.62377345561981,0.0,0.00875420309603214,0.0,0.0,0.0,0.0,1.54044008255005,0.0,0.001922179129906,0.0,158.0,0.0,0.0,0.0,0.0,0.0,101.0,0.0,8.56995296478271,0.5,0.0,0.0,0.102062076330185,9.09090900421143,4.02643537521362,0.0,0.0589255653321743,4.79289960861206,0.0,0.0,0.0,2.5,914.010009765625,0.0,1.0,0.0,0.0,0.102062076330185,0.0456435456871986,0.719676554203033,1.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,13.0,11.3599882125854,0.0,0.0,11.498556137085,0.0,0.0,638.489807128906,0.0,13.664740562439,4.0,685.042663574219,0.0,8.10444831848145,13.3323707580566,0.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.333333343267441,660.2373046875,4.46632671356201,4.33209180831909,0.0,0.0,429.914581298828,3.73552012443542,0.0833333358168602,172.57861328125,0.0,3.21632647514343,0.0,,0.0,0.0,2.68676519393921,2.0,0.0,1.77903914451599,5.13186311721802,0.383061289787292,0.93685632944107,3.17370295524597,0.0,0.517322719097137,0.333333343267441,0.160987630486488,0.0,0.560395419597626,0.391456961631775,0.0,0.0,0.0,0.0,2.20618438720703,0.0240562614053488,0.0,1.6015739440918,4.16992521286011,0.0,0.0,1.12212014198303,0.609799146652222,2.0,0.268060028553009,0.0,0.133440062403679,46.0,,0.145050957798958,,,-0.0684775412082672,9.22999954223633,,0.942809045314789,-0.00928083527833223,0.0,1.5,0.0,0.00477154599502683,0.0,0.0,,1.0,1.41421353816986,0.0,0.000461352872662246,0.0,79.0,0.117851130664349,,,0.0,,70.0,0.0,6.86171770095825,0.25,,0.0,0.25,5.76000022888184,6.6689920425415,0.0,0.294627815485001,2.31952667236328,0.0,4.0,,0.996539771556854,252.009994506836,0.0510310381650925,,,,0.0867033451795578,0.0820131227374077,0.657055377960205,0.0,0.0,,0.0,0.0,0.0,5.0,1.0,,0.0,9.0,9.77446937561035,0.0,1.0,10.6641836166382,0.0,0.0,446.05419921875,0.0,13.9962759017944,1.0,506.601531982422,,6.10444784164429,9.66418361663818,0.0
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.40824830532074,160.859359741211,3.27005553245544,3.33209204673767,2.0,0.0,110.370445251465,2.53607535362244,0.0,76.2125625610352,0.0,1.13502776622772,0.0,0.0,0.0,0.0,0.61237245798111,2.0,0.0,0.40824830532074,4.73071002960205,0.0589255653321743,0.0,2.40403032302856,0.0,0.0416666679084301,0.666666686534882,0.0833333358168602,0.200000002980232,0.0,0.0416666679084301,0.0,1.80720400810242,1.0,0.0,1.34004330635071,0.0,1.0,0.509449362754822,3.80735492706299,0.0,0.0,0.245790809392929,0.143728733062744,0.0,0.0,0.0,0.0,24.0,0.0,0.270854920148849,0.0,0.0,-0.165354937314987,26.2999992370605,1.0,0.288675129413605,0.0505950078368187,0.0,0.20412415266037,0.0,-0.0157460998743773,0.0,0.0,0.0,0.0,0.20412415266037,0.0,-0.00447178957983851,0.0,52.0,0.0,0.0,0.0,0.0,0.0,47.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0,7.0,0.81649661064148,0.0,0.0,4.16666650772095,0.0,0.0,0.0,6.0,214.020004272461,0.0,0.0,1.0,0.0,0.0,0.0,0.873686909675598,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,4.0,8.54893779754639,0.0,0.0,6.99627590179443,0.0,1.0,192.582672119141,0.0,7.77074480056763,3.0,174.898086547852,0.0,5.69867038726807,4.66418409347534,0.0
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,464.163787841797,3.91421365737915,7.33957052230835,2.0,0.0,367.315826416016,2.41421365737915,0.0,264.881225585938,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.853553414344788,4.0,0.0,0.478553384542465,6.94842290878296,0.0,0.25,5.03687238693237,0.0,0.0,0.75,0.0,0.142857149243355,0.125,0.0,0.0,2.87443280220032,0.0,0.0,3.64900183677673,0.0,0.0,2.74539113044739,4.0,0.0,0.0,1.91809749603271,1.07540082931519,0.0,0.561797738075256,0.0,0.280898869037628,26.0,0.0,0.0232434086501598,0.0,0.0,-0.0027900175191462,50.5999984741211,0.0,0.0,-0.013208587653935,0.0,0.0,0.0,0.00250104675069451,0.0,0.0,0.0,0.0,0.0,0.0,0.00156295159831643,0.0,84.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,2.40685200691223,0.428571432828903,0.0,0.0,0.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,7.19999980926514,385.019989013672,0.0,0.0,0.0,0.0,0.0,0.0,0.667613387107849,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.0,20.2555065155029,0.0,0.0,16.4673233032227,0.0,0.0,577.820068359375,0.0,12.6791410446167,4.0,536.88134765625,0.0,6.24264049530029,11.6791410446167,0.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.952529728412628,932.21142578125,4.60906076431274,36.3255653381348,0.0,0.0,777.693481445312,4.39026069641113,0.272165536880493,346.188537597656,0.0,3.34344482421875,0.0,,0.0,0.0,2.35571956634521,0.0,0.0,1.30466866493225,7.00359439849854,0.854016959667206,0.69780433177948,3.57914757728577,0.0,1.26715743541718,0.666666686534882,0.572210788726807,0.0,0.111111111938953,1.17672204971313,0.0,0.0,0.0,0.0,2.9688777923584,0.0731925070285797,0.0,1.77611458301544,4.32192802429199,0.0,0.0,1.35156226158142,0.493614852428436,4.0,0.306730449199677,0.0,0.0211288556456566,48.0,0.0,0.150273352861404,,,-0.0175785459578037,20.2299995422363,,2.00613451004028,-0.0557856149971485,0.0,2.69851565361023,0.0,-0.0263081453740597,0.0,0.0,,0.0,3.27736973762512,0.0,0.000335392367560416,0.0,110.0,0.0,,,0.0,,76.0,0.0,0.5,0.400000005960464,,0.0,0.0555555559694767,8.10000038146973,5.11154460906982,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.75,79.0400009155273,0.0,,,,0.020833333954215,0.0801852867007256,0.565333485603333,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,13.0,33.9127311706543,0.0,3.53277564048767,16.1873035430908,0.0,0.0,646.325500488281,0.0,26.3746089935303,0.0,719.2841796875,,7.72361469268799,31.2385787963867,0.0
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.20412415266037,486.603271484375,4.84606504440308,9.0,3.0,0.0,458.154602050781,3.23205089569092,0.0,386.511627197266,0.0,2.09077024459839,0.0,0.0,0.0,0.0,1.65775752067566,6.0,0.0,0.866025388240814,7.68985414505005,0.335410207509995,0.433012694120407,4.57000350952148,0.0,0.572580993175507,1.0,0.15811388194561,0.5,0.0,0.474341660737991,0.0,5.90777826309204,0.0,0.0,2.84164071083069,0.0,0.0,1.61950373649597,4.32192802429199,0.0,0.0,1.28409349918365,0.670820415019989,0.0,0.335410207509995,0.0,0.0,36.0,0.0,0.0909432992339134,0.0,0.0,-0.0555074475705624,3.24000000953674,0.0,0.433012694120407,0.00213920301757753,0.0,0.739198923110962,0.0,0.00629388960078359,0.0,0.0,0.0,0.0,0.61237245798111,0.0,0.00145873776637018,0.0,138.0,0.0,0.0,0.0,0.0,0.0,81.0,0.0,6.37712240219116,0.5,0.0,0.0,0.0,10.0,0.0,0.0,0.0,7.11111116409302,0.0,0.0,0.0,5.53086423873901,810.010009765625,0.0,1.0,0.0,0.0,0.0,0.0,0.643732130527496,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,9.0,10.3599882125854,0.0,0.0,9.49855613708496,0.0,0.0,483.272918701172,0.0,9.49855613708496,6.0,473.592437744141,0.0,7.81999111175537,9.49855613708496,0.0
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,1.25269651412964,1528.39282226562,6.53658103942871,23.7882423400879,3.0,0.0,1443.24914550781,6.23230600357056,0.599979102611542,971.630737304688,0.0,5.87729787826538,0.0,0.0,0.0,0.0,4.4818434715271,1.0,0.0,3.12427425384521,8.51994514465332,1.49874663352966,1.97046720981598,4.51757192611694,0.0,2.02638673782349,0.5,0.666077673435211,0.646330416202545,1.05446004867554,2.4724862575531,0.0,0.877205312252045,2.0,0.0,3.79964756965637,0.190582320094109,4.32634162902832,2.91327428817749,4.80735492706299,0.0,0.0,2.00912094116211,1.24391913414001,0.0,0.630554378032684,0.0,0.275488793849945,76.0,0.0,0.551406621932983,0.0,0.0,-0.443573385477066,96.9800033569336,2.0,3.70528268814087,0.351125091314316,0.0,5.93488693237305,0.0,-0.271142333745956,0.0,1.19055080413818,0.0,0.0,8.62127017974854,0.0,0.0747760608792305,0.0,258.0,0.096225045621395,0.0,0.0,0.0,1.0,137.0,0.0,0.0,0.333333343267441,0.0,0.0,0.244373187422752,10.5155553817749,1.51967132091522,0.0,0.514167904853821,3.53875231742859,0.0,0.0,0.0,1.45454549789429,659.059997558594,0.0527046285569668,3.0,0.0,0.0,0.119293831288815,0.182334899902344,0.604637205600739,2.0,0.25,0.0,0.0,0.0,1.14471423625946,0.0,1.0,0.0,0.0,25.0,16.9888896942139,0.0,3.53277564048767,17.4922218322754,0.0,1.0,858.004821777344,0.0,26.9033813476562,1.0,1029.61267089844,0.0,10.4556655883789,30.0937538146973,0.0
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,2.0,200.849411010742,2.0,0.0,4.0,0.5,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.707106590271,0.0,0.0,2.82842707633972,0.0,0.0,999.0009765625,2.82842707633972,3.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.116607010364532,0.0,0.0,-0.0932856053113937,0.0,0.0,0.0,0.0349821038544178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5000000000.0,0.0,0.0,0.0,0.0,0.0,-589934592.0,0.0,0.0,0.999000012874603,0.0,0.0,0.0,9.375,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,,226.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0727415084839,0.0,0.0,4.66474103927612,0.0,0.0,198.248840332031,0.0,6.0,0.0,177.553100585938,0.0,4.5,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.61237245798111,632.831604003906,4.7876935005188,7.33237028121948,2.0,0.0,483.605621337891,4.13358497619629,0.0,329.042205810547,0.0,2.5294828414917,0.0,,0.0,0.0,2.08950853347778,1.0,0.0,1.45456779003143,6.54107189178467,0.346901267766953,0.595522046089172,3.47489190101624,0.0,0.466692626476288,1.0,0.434078902006149,0.5,0.319035589694977,0.405688256025314,0.0,2.92173647880554,0.0,0.0,2.72338151931763,0.0,0.666666686534882,1.34162664413452,4.32192802429199,0.0,0.0,0.948568224906921,0.542694091796875,1.0,0.20221346616745,0.0,0.0905588567256927,44.0,0.0,0.0972814038395882,,,-0.0751176849007607,3.24000000953674,,0.642228543758392,0.0271169319748878,0.0,1.04188847541809,0.0,0.000362943188520148,0.0,0.0,,1.0,1.09341299533844,0.0,-0.000910313159693033,0.0,126.0,0.0,0.0,,0.0,0.0,92.0,0.0,7.73231601715088,0.5,,0.0,0.102062076330185,8.10000038146973,3.96540641784668,0.0,0.0721687823534012,4.0,0.0,5.0,,3.11111116409302,439.010009765625,0.0,,,,0.0320750139653683,0.0226804614067078,0.776752173900604,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,9.0,10.3599882125854,0.0,0.0,10.498556137085,0.0,0.0,513.306396484375,0.0,12.1661853790283,1.0,541.115295410156,0.0,7.39734125137329,9.33237075805664,0.0
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.760079681873322,499.899963378906,3.69837737083435,2.0,3.0,0.0,278.097290039062,3.5311439037323,0.16666667163372,63.4937210083008,0.0,2.51971244812012,0.0,0.0,0.0,0.0,1.83019411563873,0.0,0.0,0.849515795707703,5.64029932022095,0.749707400798798,0.096225045621395,3.11413884162903,0.0,0.839221060276031,0.333333343267441,0.420600563287735,0.825481832027435,0.0,0.724764406681061,0.0,0.0,0.0,0.0,2.43877148628235,0.0680413842201233,4.73470640182495,1.6204981803894,4.0,0.0,0.0,0.984835684299469,0.410494714975357,0.0,0.039283711463213,0.0,0.0,38.0,0.0,0.220897287130356,0.0,0.0,-0.134950071573257,26.0300006866455,0.0,1.41023671627045,0.0118523733690381,0.0,1.74368977546692,0.0,0.00971398036926985,0.0,0.0,0.0,0.0,1.61931610107422,0.0,0.00293508288450539,0.0,59.0,0.096225045621395,0.0,0.0,0.0,1.0,51.0,0.0,0.0,0.25,0.0,0.0,0.288675129413605,6.125,0.0,0.0,0.288675129413605,2.08264470100403,0.0,0.0,0.0,1.25,385.019989013672,0.039283711463213,0.0,1.0,0.0,0.117851130664349,0.117851130664349,0.513573229312897,3.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,7.0,9.13445663452148,0.0,1.88988161087036,8.99655437469482,0.0,0.0,357.204193115234,0.0,13.0482978820801,4.0,387.064788818359,0.0,6.14626455307007,7.49827718734741,0.0
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.40824830532074,1002.1025390625,6.94948959350586,10.3323707580566,0.0,0.0,849.434631347656,5.58542203903198,0.0,584.435852050781,0.0,4.43265295028687,0.0,0.0,0.0,0.0,3.42303419113159,2.0,0.0,2.70790815353394,7.92744302749634,0.438832193613052,1.28445708751678,4.72793626785278,0.0,0.47606697678566,0.800000011920929,0.235702261328697,0.0,0.870790839195251,0.419062048196793,0.0,0.0,0.0,0.0,3.21092367172241,0.0,0.0,2.20106244087219,4.80735492706299,0.0,0.0,1.38758409023285,0.902263045310974,2.0,0.423324823379517,0.0,0.234345406293869,66.0,0.0,0.160034164786339,0.0,0.0,-0.0904961451888084,25.7800006866455,0.0,0.866025388240814,-0.00247432687319815,0.111111111938953,1.18728744983673,0.0,0.0302389040589333,0.0,0.0,0.0,2.0,1.33742988109589,0.0,-0.00404790136963129,0.0,343.0,0.0,0.0,0.0,0.0,0.0,212.0,0.0,13.9110145568848,0.444444447755814,2.0,0.0,0.20412415266037,10.5155553817749,8.9230842590332,0.0,0.144337564706802,5.77777767181396,0.0,8.0,0.0,3.59183669090271,547.02001953125,0.0,0.0,0.0,0.0,0.0496903993189335,0.0351364202797413,0.852159857749939,0.0,0.0,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,15.0,14.7199764251709,0.0,0.333333343267441,15.664740562439,0.0,4.0,759.986145019531,0.0,18.6647415161133,0.0,831.358703613281,0.0,9.63998222351074,15.3323707580566,0.0
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,1.21099770069122,3371.4052734375,10.8989791870117,34.0,0.0,0.0,3563.28051757812,9.89075660705566,0.383276641368866,2865.00317382812,0.0,9.21295356750488,0.0,0.0,0.0,0.0,8.31940746307373,0.0,0.0,7.57893037796021,12.0829038619995,1.53096485137939,5.48903322219849,7.63076829910278,0.0,2.2973108291626,0.833333313465118,0.622008442878723,0.0,4.40065336227417,3.02507972717285,0.0,0.0,0.0,0.0,5.8678765296936,0.137891709804535,0.0,4.60851097106934,5.45943164825439,0.0,0.0,3.50982856750488,2.68677544593811,0.0,1.63824319839478,0.0,1.10563778877258,128.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.57441663742065,0.0,0.0,6.39748668670654,0.0,0.0,0.0,0.0,0.0,8.0,10.0420055389404,0.0,0.0,0.0,971.0,0.0,0.0,0.0,0.0,0.0,424.0,0.0,21.8347644805908,0.454545468091965,0.0,0.0,0.333333343267441,14.3520708084106,33.9523429870605,0.0,0.671063303947449,5.81717443466187,0.0,14.0,0.0,2.42346930503845,1138.0,0.0,0.0,0.0,0.0,0.118055552244186,0.20096743106842,0.806443095207214,0.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0,0.0,41.0,22.0,0.0,10.8080863952637,26.0,0.0,0.0,1842.15393066406,0.0,38.0,0.0,2262.54956054688,0.0,14.5182971954346,41.0,8.0
-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%2Fs1,2.56078720092773,3534.421875,10.2873649597168,41.9925537109375,4.0,0.235702261328697,3904.99560546875,10.3335494995117,1.25924348831177,3210.61547851562,0.0,8.98092079162598,0.249296993017197,0.0,0.0,0.0,7.22001552581787,0.0,0.0,5.74754571914673,14.2777471542358,4.37739562988281,4.27081966400146,8.65539932250977,0.0,6.95962905883789,1.0,1.96143758296967,1.06624269485474,3.32086515426636,9.18525123596191,0.20412415266037,7.41192483901978,2.0,0.0,8.1561861038208,0.643677830696106,6.50168895721436,6.53258657455444,5.45943164825439,0.12026546895504,2.30940103530884,5.12650871276855,3.66865229606628,3.0,2.60294628143311,0.5,1.75200963020325,124.0,0.0,0.195466756820679,0.0,0.0,-0.114227257668972,37.2999992370605,1.0,6.67987442016602,0.0304748676717281,0.0,10.3507375717163,0.0,-0.0204918440431356,0.0,0.0,0.0,4.0,14.9735403060913,0.0,0.0163888428360224,1.0,943.0,0.0,0.0,0.0,5.0,0.0,354.0,0.0,9.12534141540527,0.5,0.0,0.0,0.167184934020042,16.84375,16.7050762176514,0.0,0.492719799280167,5.81717443466187,6.39922857284546,3.0,0.0,2.60631012916565,1654.02001953125,0.0,0.0,0.0,0.0,0.111171692609787,0.353413641452789,0.901246845722198,1.0,0.5,0.0,0.0,0.0,0.0,8.0,0.0,1.0,0.0,45.0,23.5489387512207,0.0,4.77054214477539,24.6641845703125,4.79417181015015,1.0,1862.19128417969,0.0,39.4386520385742,4.0,2283.81396484375,0.0,16.1209564208984,46.9925537109375,0.0
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.288675129413605,356.254455566406,3.3938467502594,1.16618525981903,1.0,0.0,213.61393737793,2.74318218231201,0.0,35.7094421386719,0.0,1.89384686946869,0.0,0.0,0.0,0.0,1.30671286582947,4.0,0.0,0.901047587394714,4.7756404876709,0.31622776389122,0.20412415266037,2.78677582740784,0.0,0.269917279481888,0.333333343267441,0.223606795072556,0.0,0.0,0.223606795072556,0.0,1.63299322128296,0.0,0.0,2.05327582359314,0.0,0.0,1.34060156345367,3.80735492706299,0.0,0.0,0.776637971401215,0.493524074554443,0.0,0.111803397536278,0.0,0.0,30.0,0.0,0.165817841887474,0.0,0.0,-0.0994803160429,15.2700004577637,0.0,0.40824830532074,-0.0603664331138134,0.0,0.433012694120407,0.0,0.0962349399924278,0.0,0.333333343267441,0.0,0.0,0.40824830532074,0.0,-0.0192971155047417,0.0,42.0,0.0,0.0,0.0,0.0,1.0,45.0,0.0,3.30192732810974,0.25,0.0,0.0,0.102062076330185,5.14285707473755,0.0,0.0,0.102062076330185,2.34375,0.0,0.0,0.0,1.5,319.019989013672,0.0,1.0,0.0,0.0,0.0559016987681389,0.0559016987681389,0.517601191997528,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,7.71997594833374,0.0,0.0,7.83092641830444,0.0,0.0,310.783996582031,0.0,8.66474056243896,4.0,320.300476074219,0.0,5.11288404464722,5.35998821258545,0.0
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,43.9568214416504,1.91421353816986,0.0,0.0,0.0,17.3021774291992,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,2.43877744674683,0.0,0.0,1.13272440433502,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.471249312162399,0.0,0.0,0.129099443554878,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0901474505662918,0.0,0.0,-0.0430506281554699,20.2299995422363,0.0,0.0,-0.00249569374136627,0.0,0.0,0.0,0.000472597486805171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,1.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,69.0100021362305,0.0,0.0,0.0,0.0,0.0,0.0,0.665459096431732,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,1.0,4.77446889877319,0.0,0.0,3.33209204673767,0.0,1.0,90.9452667236328,0.0,2.33209204673767,1.0,71.9040832519531,0.0,3.41421365737915,1.33209192752838,0.0
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.20412415266037,352.526489257812,3.9318516254425,3.33237051963806,0.0,0.0,245.693374633789,2.91228413581848,0.0,82.160530090332,0.0,2.30209517478943,0.0,0.0,0.333333343267441,0.0,1.59538793563843,0.0,0.0,1.10517168045044,4.20382833480835,0.103403113782406,0.348461717367172,2.24408769607544,0.0,0.097883053123951,0.666666686534882,0.0645497217774391,0.0,0.144337564706802,0.0689354091882706,0.0,0.0,0.0,0.0,1.32678127288818,0.0,0.0,0.779442012310028,4.0,0.0,0.0,0.428894191980362,0.23654879629612,1.0,0.0468903034925461,0.0,0.0111111113801599,34.0,0.0,0.1856579631567,0.0,0.0,-0.0695958957076073,36.6800003051758,0.0,0.492799282073975,-0.0700141191482544,0.0,0.594861328601837,0.0,0.0748677253723145,0.0,0.0,0.0,0.0,0.492799282073975,0.0,-0.0227507036179304,0.0,64.0,0.0,0.0,0.0,0.0,0.0,60.0,0.0,5.08567523956299,0.400000005960464,1.0,0.0,0.102062076330185,6.125,3.04182171821594,0.0,0.0721687823534012,3.11111116409302,0.0,4.0,0.0,1.79999995231628,88.0199966430664,0.0,0.0,0.0,0.0,0.0248451996594667,0.0124225998297334,0.673729598522186,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,1.0,7.0,8.7199764251709,1.0,0.0,8.49855613708496,0.0,1.0,299.38720703125,0.0,9.66474056243896,0.0,314.470458984375,1.0,5.81999111175537,7.69235849380493,0.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.20412415266037,390.894561767578,3.9318516254425,3.66418385505676,0.0,0.0,269.435028076172,2.91228413581848,0.0,87.0330123901367,0.0,2.30209517478943,0.0,,0.0,0.0,1.59538793563843,0.0,0.0,1.10517168045044,4.37234973907471,0.150394827127457,0.348461717367172,2.43506097793579,0.0,0.14158596098423,0.666666686534882,0.096225045621395,0.0,0.144337564706802,0.100263215601444,0.0,0.0,0.0,0.0,1.5285347700119,0.0,0.0,0.935655236244202,4.0,0.0,0.0,0.531606316566467,0.301961034536362,1.0,0.0632261782884598,0.0,0.0151203069835901,34.0,,0.137378633022308,,,-0.0562431924045086,17.0699996948242,,0.492799282073975,-0.0104927495121956,0.0,0.594861328601837,0.0,-0.00188819470349699,0.0,0.0,,1.0,0.492799282073975,0.0,-6.42385784885846e-05,0.0,64.0,0.0,,,1.0,,60.0,0.0,7.73231601715088,0.400000005960464,,0.0,0.102062076330185,6.125,3.96540641784668,0.0,0.0721687823534012,3.11111116409302,0.0,5.0,,1.79999995231628,140.009994506836,0.0,,,,0.0320750139653683,0.0185185186564922,0.582726895809174,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,7.0,8.77446937561035,0.0,0.0,8.33209228515625,0.0,1.0,330.808288574219,,9.33209228515625,0.0,348.501861572266,,5.81999111175537,7.66418409347534,0.0
-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%29,1.20311808586121,1504.51257324219,6.48526954650879,34.456485748291,3.0,0.0,1525.52685546875,5.87138605117798,0.468478739261627,1074.53637695312,0.0,5.03568744659424,0.0,0.0,0.0,0.0,3.69638276100159,1.0,0.0,2.23277378082275,10.2831439971924,2.21879625320435,1.25990116596222,5.80563545227051,0.0,2.41852307319641,0.75,0.86154294013977,0.598408460617065,0.475017875432968,3.20628142356873,0.0,1.31037068367004,1.0,0.0,4.720055103302,0.310364365577698,4.97323322296143,3.85517859458923,4.80735492706299,0.0,0.0,1.92071497440338,1.31177186965942,0.0,0.671682357788086,0.0,0.289488881826401,68.0,0.0,0.38096958398819,0.0,0.0,-0.254723221063614,52.5699996948242,1.0,3.13647961616516,0.146929457783699,0.0,4.97374963760376,0.0,-0.106204174458981,0.0,0.5,1.0,0.0,6.69922828674316,0.0,0.000318187871016562,0.0,280.0,0.0,0.0,0.0,0.0,1.0,142.0,0.0,0.0,0.428571432828903,0.0,0.0,0.0453609228134155,12.0714282989502,1.76976454257965,0.0,0.207632824778557,4.67999982833862,0.0,0.0,0.0,2.34319519996643,779.049987792969,0.0,1.0,0.0,0.0,0.0215165745466948,0.0946034938097,0.786262989044189,4.0,0.25,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,23.0,59.5270042419434,0.0,4.94145393371582,21.1477851867676,0.0,1.0,965.32421875,0.0,34.4887542724609,3.0,1099.42736816406,0.0,10.8783149719238,52.6884498596191,0.0
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.81649661064148,249.25422668457,3.12589764595032,4.66418409347534,3.0,0.0,141.707565307617,3.02339601516724,0.0,106.046325683594,0.0,0.942809045314789,0.0,0.0,0.0,0.0,0.942809045314789,1.0,0.0,0.0,5.19270515441895,0.287457466125488,0.0,2.62062644958496,0.0,0.45412415266037,1.0,0.55258584022522,0.94494080543518,0.0,0.0833333358168602,0.0,1.5,1.0,0.0,2.2999861240387,0.0,3.46410155296326,0.695705771446228,3.80735492706299,0.0,0.0,0.574914932250977,0.0,0.0,0.0,0.0,0.0,26.0,0.0,0.121032923460007,0.0,0.0,-0.0235174670815468,17.0699996948242,1.0,0.471404522657394,-0.035226259380579,0.0,0.942809045314789,0.0,-0.00155618379358202,0.0,0.0,0.0,0.0,0.235702261328697,0.0,-0.000216550310142338,1.0,48.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.5,0.0,0.0,0.0,7.0,2.0,0.0,0.0,3.06122446060181,0.0,0.0,0.0,6.0,282.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.713628590106964,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,4.0,7.77446889877319,0.0,0.5,6.33209180831909,0.0,0.0,255.653747558594,0.0,7.66418409347534,3.0,242.599151611328,0.0,5.86180734634399,4.33209180831909,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.5,527.634094238281,4.30453062057495,5.16618537902832,2.0,0.0,409.737457275391,3.6421070098877,0.16666667163372,202.169357299805,0.0,2.59263896942139,0.0,0.0,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,5.70382833480835,0.411236166954041,0.451184451580048,2.88851475715637,0.0,0.323338985443115,0.666666686534882,0.281341820955276,0.5,0.235702261328697,0.264457643032074,0.0,2.03253102302551,0.0,0.0,2.08236360549927,0.0577350258827209,1.0,1.10747873783112,4.16992521286011,0.0,0.0,0.618286311626434,0.345894366502762,1.0,0.110402636229992,0.0,0.0444444455206394,40.0,0.0,0.153064250946045,0.0,0.0,-0.118061363697052,16.1299991607666,0.0,1.04044008255005,0.080870471894741,0.0,1.05473780632019,0.0,-0.0583683587610722,0.0,0.5,0.0,0.0,1.04044008255005,0.0,0.015057104639709,0.0,88.0,0.0,0.0,0.0,0.0,0.0,69.0,0.0,3.96540641784668,0.400000005960464,1.0,0.0,0.102062076330185,7.11111116409302,2.14913988113403,0.0,0.0589255653321743,3.23966932296753,0.0,4.0,0.0,2.0,289.019989013672,0.0,1.0,0.0,0.0,0.0248451996594667,0.0111111113801599,0.827073156833649,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,9.0,9.7199764251709,0.0,0.0,9.8309259414673,0.0,2.0,420.442443847656,0.0,11.8585433959961,0.0,444.663421630859,0.0,6.69023466110229,9.8309259414673,0.0
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,1.0195769071579,1537.06799316406,7.68154048919678,22.1659412384033,0.0,0.0,1458.01171875,6.80466413497925,0.271017521619797,1092.20971679688,0.0,5.65725517272949,0.0,,0.0,0.0,4.28728103637695,0.0,0.0,3.27055549621582,9.23829460144043,0.832473039627075,1.88617920875549,5.20846366882324,0.0,0.920912444591522,0.800000011920929,0.478848725557327,0.0,1.00756800174713,1.03374695777893,0.0,0.0,1.0,0.0,3.85970330238342,0.0557979978621006,0.0,2.56380248069763,5.0,0.0,0.0,1.58654379844666,1.07518696784973,4.0,0.499836266040802,0.0,0.233091965317726,80.0,0.0,0.166648954153061,0.0,,-0.048370897769928,43.0900001525879,,2.43880081176758,-0.0148881059139967,0.0,3.51687669754028,0.0,-0.029113482683897,0.0,0.0,,2.0,4.66897916793823,0.0,0.0261670034378767,0.0,441.0,0.0,0.0,,0.0,0.0,232.0,0.0,8.5731258392334,0.444444447755814,0.0,0.0,0.16666667163372,12.4567470550537,14.7861557006836,0.0,0.262891709804535,5.55765581130981,0.0,8.0,,3.02972650527954,489.029998779297,0.0,0.0,,,0.0555555559694767,0.0753123238682747,0.857838213443756,0.0,0.0,,0.0,0.0,0.0,11.0,0.0,,0.0,23.0,24.8472099304199,0.0,4.32963848114014,19.4500141143799,0.0,0.0,1021.55822753906,1.0,27.9000301361084,0.0,1163.11999511719,0.0,11.5436058044434,28.7303981781006,0.0
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.5,515.23486328125,4.30453062057495,5.66418409347534,1.0,0.0,393.022552490234,3.6421070098877,0.16666667163372,181.392028808594,0.0,2.59263896942139,0.0,,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,5.29499959945679,0.331430196762085,0.451184451580048,2.86480784416199,0.0,0.286883473396301,0.666666686534882,0.185395404696465,0.0,0.235702261328697,0.220953464508057,0.0,1.34123075008392,1.0,0.0,1.92221164703369,0.0340206921100616,1.41421353816986,1.18031537532806,4.16992521286011,0.0,0.0,0.67286092042923,0.383514404296875,1.0,0.110311031341553,0.0,0.0451695844531059,40.0,0.0,0.123175352811813,,,-0.0308603160083294,17.0699996948242,,1.04044008255005,-0.0294300224632025,0.0,1.05473780632019,0.0,-0.00125173502601683,0.0,0.0,,1.0,1.04044008255005,0.0,-4.48961945949122e-05,0.0,88.0,0.0,,,0.0,0.0,69.0,0.0,6.08364343643188,0.400000005960464,,0.0,0.102062076330185,7.11111116409302,4.74510288238525,0.0,0.0589255653321743,3.23966932296753,0.0,5.0,,2.0,217.009994506836,0.0,,,,0.0320750139653683,0.0160375069826841,0.812420666217804,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,9.0,9.77446937561035,0.0,1.0,9.33209228515625,0.0,0.0,408.408355712891,0.0,11.6641836166382,1.0,435.373321533203,,6.69023466110229,9.66418361663818,0.0
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,423.531402587891,4.41421365737915,8.33957004547119,2.0,0.0,355.480072021484,2.76776695251465,0.0,276.741485595703,0.0,1.70710682868958,0.0,0.0,0.0,0.0,1.03033006191254,6.0,0.0,0.603553414344788,7.46738576889038,0.0,0.338388353586197,5.14626455307007,0.0,0.0,1.0,0.0,0.125,0.176776692271233,0.0,0.0,3.65134453773499,0.0,0.0,3.54422402381897,0.0,0.0,2.43915748596191,4.16992521286011,0.0,0.0,1.78458404541016,1.04538512229919,0.0,0.586105823516846,0.0,0.306186228990555,30.0,0.0,0.0265686046332121,0.0,0.0,-0.0147832706570625,25.2999992370605,0.0,0.0,0.000150809966726229,0.0,0.0,0.0,0.00109141739085317,0.0,0.0,0.0,0.0,0.0,0.0,0.000230974459555,0.0,120.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,6.12046384811401,0.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,8.0,604.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.56653767824173,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,6.0,15.1277532577515,0.0,0.0,11.3395700454712,0.0,0.0,510.113861083984,0.0,10.3395700454712,4.0,476.981567382812,0.0,6.94974756240845,9.33957004547119,0.0
-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%2Fs1,1.80311250686646,1571.09948730469,4.98299884796143,3.99627590179443,3.0,0.246399641036987,1103.90551757812,5.51150321960449,1.51906180381775,123.357772827148,0.0,5.23045110702515,0.608571767807007,0.0,0.0,0.0,3.60421967506409,3.0,0.0,2.29124045372009,7.7232346534729,4.79972982406616,1.21065533161163,4.66384744644165,0.0,6.45046854019165,1.0,1.69027543067932,1.14471423625946,0.436886727809906,6.92865657806396,0.246399641036987,3.13824582099915,0.0,0.0,5.12625312805176,1.34296154975891,2.44948983192444,4.74795722961426,4.45943164825439,0.568677842617035,4.24264049530029,3.16151285171509,1.95201563835144,0.0,1.04383718967438,1.0,0.325674682855606,66.0,0.0,0.0751043036580086,0.0,0.0,-0.0243192762136459,20.2299995422363,0.0,5.36296319961548,-0.0110853081569076,0.0,7.61985778808594,0.0,-0.00206686905585229,2.0,0.0,0.0,0.0,8.86732292175293,0.0,-8.06973621365614e-05,1.0,123.0,0.131094351410866,0.0,0.0,0.0,0.0,73.0,2.0,1.65096366405487,0.5,0.0,0.0,0.687165200710297,7.63888883590698,3.96540641784668,0.0,1.57670629024506,1.83673465251923,3.36738610267639,0.0,0.0,0.665972948074341,790.010009765625,0.131094351410866,0.0,0.0,0.0,0.654591977596283,1.37731492519379,0.715585172176361,2.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,19.0,11.7744693756104,0.0,0.5,12.3320922851562,2.82842707633972,0.0,778.283996582031,0.0,21.6641845703125,3.0,963.324462890625,0.0,8.27602100372314,20.3283672332764,0.0
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.288675129413605,223.773666381836,3.30806040763855,3.33209204673767,2.0,0.0,158.150299072266,2.30209517478943,0.0,81.7848892211914,0.0,1.47839784622192,0.0,0.0,0.0,0.0,0.696923434734344,2.0,0.0,0.20412415266037,4.97716236114502,0.262891709804535,0.0,2.76174092292786,0.0,0.234708055853844,0.666666686534882,0.235702261328697,0.25,0.0,0.0680413842201233,0.0,2.80396580696106,0.0,0.0,1.90204179286957,0.0,1.15470051765442,0.97632473707199,3.80735492706299,0.0,0.0,0.52338320016861,0.0680413842201233,0.0,0.0,0.0,0.0,24.0,0.0,0.130912274122238,0.0,0.0,-0.045258566737175,17.0699996948242,1.0,0.492799282073975,-0.0154181504622102,0.0,0.40824830532074,0.0,-0.00464252661913633,0.0,0.0,0.0,0.0,0.20412415266037,0.0,-0.000132932371343486,1.0,50.0,0.0,0.0,0.0,1.0,0.0,45.0,0.0,1.65096366405487,0.400000005960464,0.0,0.0,0.0,7.0,2.38110160827637,0.0,0.0,4.16666650772095,0.0,0.0,0.0,3.83999991416931,282.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.750824987888336,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.0,7.77446889877319,0.0,0.0,6.33209180831909,0.0,1.0,251.056671142578,0.0,6.33209180831909,2.0,236.508590698242,0.0,5.69867038726807,5.66418409347534,0.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,268.514038085938,4.41421365737915,5.66418409347534,2.0,0.0,225.821853637695,2.76776695251465,0.0,184.786926269531,0.0,1.70710682868958,0.0,0.0,0.0,0.0,1.03033006191254,6.0,0.0,0.603553414344788,6.65088891983032,0.0,0.338388353586197,3.99156379699707,0.0,0.0,1.0,0.0,0.125,0.176776692271233,0.0,0.0,3.65134453773499,0.0,0.0,2.31947922706604,0.0,0.0,1.28445708751678,4.16992521286011,0.0,0.0,0.594861328601837,0.348461717367172,0.0,0.195368602871895,0.0,0.102062076330185,30.0,0.0,0.167645782232285,0.0,0.0,-0.0912995636463165,9.22999954223633,0.0,0.0,-0.00174596952274442,0.0,0.0,0.0,0.00731924269348383,0.0,0.0,0.0,0.0,0.0,0.0,0.00170192983932793,0.0,120.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,6.12046384811401,0.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,8.0,604.010009765625,0.0,0.0,1.0,0.0,0.0,0.0,0.678884387016296,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,6.0,9.77446937561035,0.0,0.0,8.66418361663818,0.0,0.0,334.455200195312,0.0,7.66418409347534,4.0,307.666778564453,0.0,6.94974756240845,6.66418409347534,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.636082768440247,720.221313476562,5.25321865081787,13.6565818786621,1.0,0.0,652.752014160156,4.36065673828125,0.20412415266037,406.627838134766,0.0,3.34855341911316,0.0,,0.0,0.0,2.62088251113892,0.0,0.0,1.79927670955658,6.16486310958862,0.397810816764832,0.702221035957336,3.16332960128784,0.0,0.473013758659363,0.666666686534882,0.186996042728424,0.0,0.34432190656662,0.410413563251495,0.0,1.01626551151276,1.0,0.0,2.04889035224915,0.0331477746367455,1.04004192352295,1.3620947599411,4.45943164825439,0.0,0.0,0.840273797512054,0.467504769563675,2.0,0.141878455877304,0.0,0.0546620637178421,50.0,,0.252073884010315,,,-0.132884666323662,53.310001373291,,1.48758697509766,0.0142612354829907,0.0,2.22699189186096,0.0,-0.0860000774264336,0.0,0.0,,1.0,2.58764219284058,0.0,0.130962729454041,0.0,150.0,0.0,,,0.0,,89.0,0.0,3.96540641784668,0.400000005960464,,0.0,0.0833333358168602,9.09090900421143,5.55315780639648,0.0,0.107038088142872,4.13265323638916,0.0,4.0,,2.21453285217285,290.029998779297,0.0,,,,0.0277777779847383,0.0252291187644005,0.621698379516602,0.0,0.0,,0.25,0.0,0.0,5.0,0.0,,0.0,14.0,12.9089260101318,0.0,2.38110160827637,12.1624612808228,0.0,1.0,519.834899902344,,15.7159271240234,0.0,571.609252929688,,8.26758480072021,15.9928302764893,0.0
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.622008442878723,998.58935546875,6.27438688278198,14.9965543746948,2.0,0.0,945.961547851562,4.98886060714722,0.0833333358168602,718.9970703125,0.0,3.8274667263031,0.0,,0.0,0.0,3.05313229560852,3.0,0.0,2.17226195335388,8.3251485824585,0.68522834777832,1.09743714332581,4.70076417922974,0.0,0.902071118354797,0.75,0.353005677461624,0.16666667163372,0.571653723716736,0.88101726770401,0.0,3.99947214126587,0.0,0.0,3.14227938652039,0.0372678004205227,1.54438960552216,2.11844277381897,4.70043992996216,0.0,0.0,1.41516482830048,0.807111203670502,2.0,0.368726044893265,0.0,0.149900645017624,58.0,0.0,0.172242477536201,,,-0.0761149302124977,23.4699993133545,,1.34078931808472,-0.0692334845662117,0.0,2.08528590202332,0.0,0.0893884524703026,0.0,0.0,,1.0,2.52520251274109,0.0,-0.0270109307020903,0.0,254.0,0.0,,,0.0,0.0,140.0,0.0,7.53310680389404,0.428571432828903,,0.0,0.0833333358168602,11.0769233703613,6.63657808303833,0.0,0.131445854902267,5.671875,0.0,4.0,,3.32409977912903,744.02001953125,0.0,,,,0.0277777779847383,0.0402003787457943,0.632675766944885,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,16.0,14.1344566345215,0.0,0.5,13.8306474685669,0.0,0.0,735.133911132812,0.0,16.9968338012695,5.0,802.529052734375,,9.6817979812622,16.885835647583,0.0
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,2.0,263.726318359375,2.0,0.0,1.0,0.5,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.90168046951294,0.0,0.0,2.20084023475647,0.0,0.0,1.0,2.65750288963318,0.0,0.0,0.0,0.728931486606598,0.0,0.0,0.0,3.62941145896912,0.0,0.0,0.0,3.32192802429199,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.121291056275368,0.0,0.0,-0.0756512582302094,0.0,0.0,0.0,0.0150057300925255,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,29.0300006866455,0.0,0.0,0.0,3.0,0.0,0.0,0.704419255256653,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.1382598876953,0.0,0.0,9.85521221160889,0.0,0.0,270.68994140625,0.0,34.9934730529785,2.0,258.240936279297,0.0,4.5,0.0,0.0
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.696923434734344,992.119689941406,6.84333658218384,11.9962759017944,0.0,0.0,841.705444335938,5.86563587188721,0.0,588.1796875,0.0,4.52684020996094,0.0,,0.0,0.0,3.45906400680542,0.0,0.0,2.92398381233215,7.55161428451538,0.311242520809174,1.44286894798279,4.36390590667725,0.0,0.355018734931946,0.800000011920929,0.210618361830711,0.0,0.949323654174805,0.372311323881149,0.0,0.0,0.0,0.0,2.90901565551758,0.0,0.0,1.81562829017639,4.80735492706299,0.0,0.0,1.13879895210266,0.747662782669067,3.0,0.261257171630859,0.0,0.139742210507393,68.0,0.0,0.172237411141396,0.0,,-0.0663317292928696,29.4599990844727,0.0,1.22130084037781,-0.0176437012851238,0.0,1.62162148952484,0.0,-0.00477019511163235,0.0,0.0,,0.0,2.17115259170532,0.0,-0.0502482168376446,0.0,329.0,0.0,0.0,,0.0,0.0,206.0,0.0,11.3306121826172,0.444444447755814,0.0,0.0,0.185395404696465,10.5155553817749,10.1704950332642,0.0,0.214427679777145,5.18559551239014,0.0,9.0,,3.27272725105286,443.019989013672,0.0,0.0,1.0,,0.0598527938127518,0.0368574000895023,0.736576318740845,0.0,0.0,,0.200000002980232,0.0,0.0,12.0,0.0,1.0,0.0,16.0,15.5489377975464,0.0,0.965489387512207,15.9962759017944,0.0,0.0,716.460205078125,0.0,20.9925518035889,0.0,793.655700683594,0.0,9.8031187057495,17.9925518035889,0.0
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.288675129413605,321.069000244141,3.3938467502594,1.33209192752838,0.0,0.0,188.0625,2.74318218231201,0.0,27.6939754486084,0.0,1.89384686946869,0.0,0.0,0.0,0.0,1.30671286582947,5.0,0.0,0.901047587394714,4.44378232955933,0.144337564706802,0.20412415266037,2.91123104095459,0.0,0.153093114495277,0.333333343267441,0.102062076330185,0.0,0.0,0.144337564706802,0.0,0.0,1.0,0.0,2.09933519363403,0.0,0.0,1.4112309217453,3.80735492706299,0.0,0.0,0.946114242076874,0.632392168045044,0.0,0.0721687823534012,0.0,0.0,30.0,0.0,0.119860500097275,0.0,0.0,-0.0240863692015409,17.0699996948242,1.0,0.40824830532074,-0.0319590643048286,0.0,0.433012694120407,0.0,-0.00359773938544095,0.0,0.0,0.0,0.0,0.40824830532074,0.0,-0.000287080794805661,0.0,42.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,6.08364343643188,0.25,0.0,0.0,0.102062076330185,5.14285707473755,3.04182171821594,0.0,0.102062076330185,2.34375,0.0,0.0,0.0,1.5,247.009994506836,0.0,0.0,0.0,0.0,0.0883883461356163,0.0360843911767006,0.316327929496765,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0,0.0,5.0,7.77446889877319,0.0,0.0,7.33209180831909,0.0,0.0,282.326141357422,0.0,8.66418361663818,0.0,292.196197509766,0.0,5.11288404464722,5.66418409347534,0.0
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,250.211395263672,3.41421365737915,8.65267562866211,1.0,0.0,193.884399414062,2.06066012382507,0.0,137.563430786133,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.676776707172394,5.0,0.0,0.353553384542465,6.49949502944946,0.0,0.176776692271233,4.09583711624146,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,0.0,2.54264068603516,0.0,0.0,1.54791843891144,3.80735492706299,0.0,0.0,0.91776692867279,0.523959219455719,0.0,0.347182542085648,0.0,0.0,22.0,0.0,0.0292395427823067,0.0,0.0,-0.011964843608439,0.0,0.0,0.0,-0.0024591232649982,0.0,0.0,0.0,-0.000189749858691357,0.0,0.0,1.0,0.0,0.0,0.0,-5.97926509726676e-06,0.0,56.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,5.67623996734619,0.5,0.0,0.0,0.0,7.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,6.0,319.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.860295474529266,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,4.0,50.2580909729004,0.0,0.0,11.6526756286621,0.0,0.0,341.545989990234,0.0,10.6526756286621,2.0,305.217071533203,0.0,5.5355339050293,9.6526756286621,0.0
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.81649661064148,307.407562255859,3.62589764595032,4.33209180831909,3.0,0.0,199.481750488281,3.3650438785553,0.0,143.55419921875,0.0,1.32136726379395,0.0,0.0,0.0,0.0,0.666666686534882,2.0,0.0,0.666666686534882,5.8998122215271,0.39073720574379,0.0,3.12062644958496,0.0,0.203263133764267,0.666666686534882,0.55258584022522,0.814325273036957,0.0,0.321114271879196,0.0,2.44948983192444,1.0,0.0,2.63453698158264,0.0,3.0,1.0737498998642,4.0,0.0,0.0,0.491938263177872,0.406526267528534,0.0,0.0,0.0,0.0,30.0,0.0,0.121041633188725,0.0,0.0,-0.0234892535954714,17.0699996948242,1.0,0.577350258827209,-0.0351933613419533,0.0,0.333333343267441,0.0,-0.00173097860533744,0.0,0.0,0.0,0.0,0.666666686534882,0.0,-0.000100790450233035,1.0,74.0,0.0,0.0,0.0,0.0,0.0,56.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0,8.0,2.82842707633972,0.0,0.0,3.9375,0.0,0.0,0.0,7.19999980926514,385.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.613591313362122,1.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,5.0,8.77446937561035,0.0,0.333333343267441,7.33209180831909,0.0,0.0,313.605926513672,0.0,8.66418361663818,3.0,300.544494628906,0.0,6.56891393661499,5.33209180831909,0.0
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.61237245798111,521.638488769531,5.20190715789795,8.49827766418457,3.0,0.0,461.131866455078,4.00727272033691,0.0,348.683898925781,0.0,2.5485475063324,0.0,0.0,0.0,0.0,1.51169800758362,5.0,0.0,0.6910440325737,7.89099597930908,0.530093252658844,0.5,4.42057418823242,0.0,0.532946407794952,0.75,0.302451461553574,0.516459047794342,0.333333343267441,0.229917213320732,0.0,4.78212213516235,1.0,0.0,2.8324511051178,0.0,0.908560276031494,1.89760756492615,4.45943164825439,0.0,0.0,1.09144377708435,0.446741998195648,0.0,0.269250333309174,0.0,0.157446950674057,42.0,0.0,0.212510138750076,0.0,0.0,-0.0764127895236015,20.3099994659424,1.0,0.841260969638824,-0.0299161802977324,0.0,0.798985481262207,0.0,-0.00386526179499924,0.0,0.0,0.0,0.0,0.380900830030441,0.0,-0.0464363880455494,0.0,188.0,0.0,0.0,0.0,0.0,0.0,111.0,0.0,4.61053943634033,0.428571432828903,0.0,0.0,0.0,11.0,1.83548891544342,0.0,0.0,6.69421482086182,0.0,0.0,0.0,6.40000009536743,731.02001953125,0.0,1.0,0.0,0.0,0.0,0.0,0.888202786445618,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,10.0,12.1344566345215,0.0,0.0,10.8306474685669,0.0,0.0,496.725036621094,0.0,12.1627397537231,6.0,492.121978759766,0.0,8.69023418426514,10.4982776641846,0.0
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.492799282073975,967.180419921875,7.3256983757019,11.1661853790283,1.0,0.0,848.259399414062,5.68233966827393,0.0,624.612548828125,0.0,4.10135412216187,0.0,,0.0,0.0,2.83113312721252,7.0,0.0,2.24182486534119,9.83649921417236,0.33052721619606,1.26111900806427,6.17070245742798,0.0,0.35010626912117,1.0,0.214076176285744,0.0,0.711394667625427,0.379105448722839,0.0,2.23610019683838,0.0,0.0,4.25934839248657,0.0,0.213200718164444,2.79872441291809,4.90689039230347,0.0,0.0,1.79375827312469,1.21899211406708,2.0,0.687793076038361,0.0,0.401162683963776,64.0,0.0,0.0165861845016479,,,-0.00550848431885242,26.0200004577637,,0.841260969638824,-0.00387956574559212,0.0,0.95495480298996,0.0,-0.00030823505949229,0.0,0.0,,1.0,1.23672640323639,0.0,0.00419229781255126,0.0,482.0,0.0,0.0,,0.0,0.0,273.0,0.0,16.5537014007568,0.5,0.0,0.0,0.0833333358168602,13.0666666030884,7.18781900405884,0.0,0.142258897423744,8.18685150146484,0.0,4.0,,6.22222232818604,1234.01000976562,0.0,,,,0.0277777779847383,0.0356793627142906,0.810990929603577,0.0,0.0,,0.0,0.0,0.0,5.0,7.0,,0.0,15.0,15.3599882125854,0.0,0.333333343267441,15.1661853790283,0.0,0.0,820.332092285156,1.0,17.3323707580566,1.0,855.466979980469,0.0,10.9328746795654,15.3323707580566,0.0
-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.%2Fs1,6.0235915184021,11833.2841796875,26.5753211975098,134.684097290039,0.0,0.636082768440247,13779.3671875,27.104434967041,1.69146847724915,12476.966796875,0.0,23.8377017974854,0.156472027301788,0.0,0.0,0.0,23.7706642150879,12.0,0.0,22.7460918426514,31.0321674346924,8.25155353546143,19.9669303894043,20.9841041564941,9.99999971718069e-10,15.6456003189087,999.0009765625,3.08903384208679,0.0,17.3301162719727,24.395923614502,0.146754801273346,0.0,4.0,0.0,18.5049114227295,1.0433406829834,0.0,16.4340496063232,6.78135967254639,0.10171752423048,0.0,15.0164365768433,13.2016305923462,4.0,10.6157455444336,9.99999971718069e-10,8.48550796508789,348.0,0.0,1.19096875190735,0.0,0.0,-0.702683985233307,148.539993286133,4.0,12.342435836792,0.162173941731453,0.0,25.5791397094727,0.0,-0.262272655963898,2.0,0.0,0.0,2.0,44.2928009033203,0.0,0.40189066529274,6.0,874999971840.0,0.277777791023254,0.0,0.0,2.0,0.0,-1143986304.0,2.0,0.0,0.999000012874603,0.0,0.0,1.30337178707123,36.8181800842285,0.0,0.0,2.94426918029785,13.0046300888062,0.000829976284876466,8.0,0.0,5.05245685577393,9574.1298828125,0.193649172782898,4.0,2.0,0.0,0.81816577911377,1.69609868526459,,10.0,4.5256321755005e-05,0.0,3.01188180173995e-07,0.0,3.77976311938255e-06,2.0,22.0,2.0,0.0,126.0,68.7634582519531,0.0,0.0,80.2123718261719,0.000812618585769087,2.0,5343.99609375,0.0,119.401817321777,6.0,7010.6708984375,0.0,37.1722679138184,133.972991943359,0.0
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.666666686534882,989.620971679688,6.76108026504517,22.2056732177734,3.0,0.0,1014.30743408203,5.14471626281738,0.16666667163372,723.641357421875,0.0,4.64184045791626,0.0,,0.0,0.0,3.54753756523132,0.0,0.0,2.67442488670349,8.36504364013672,0.607180893421173,1.66725814342499,4.01619529724121,0.766309440135956,0.750502824783325,0.75,0.260110020637512,0.504717230796814,0.799125611782074,0.738019943237305,0.0,2.30937933921814,0.0,0.0,2.56699275970459,0.0335307456552982,3.62565040588379,1.86286067962646,4.80735492706299,0.0,0.0,1.14493238925934,0.695734143257141,4.0,0.337125092744827,0.0,0.131185322999954,64.0,0.0,0.600448369979858,,,-0.300472497940063,44.7599983215332,,1.99437594413757,-0.0339058563113213,0.0,3.10999798774719,0.0,0.000696917471941561,0.0,0.0,,1.0,3.90679907798767,0.0,0.00797788333147764,0.0,295.0,0.0,,,1.0,0.0,152.0,0.0,1.14471423625946,0.428571432828903,,0.0,0.0555555559694767,12.0714282989502,7.30836629867554,0.0,0.157134845852852,5.77777767181396,0.0,2.0,,2.75,494.040008544922,0.0,,,,0.020833333954215,0.0375436469912529,0.731280922889709,0.0,0.0,,0.608220219612122,0.0,0.0,5.0,0.0,,0.0,21.0,17.0978755950928,0.0,3.30192732810974,16.3246440887451,0.0,1.0,663.767517089844,0.0,20.3246440887451,0.0,747.106079101562,0.0,10.5520420074463,24.7632961273193,0.0
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0,383.368225097656,5.41421365737915,7.33209180831909,1.0,0.0,338.621185302734,3.47487378120422,0.0,289.339080810547,0.0,2.20710682868958,0.0,0.0,0.0,0.0,1.38388347625732,7.0,0.0,0.853553414344788,7.3969612121582,0.0,0.515165030956268,4.48044109344482,0.0,0.0,1.0,0.0,0.0,0.301776707172394,0.0,0.0,2.17015647888184,0.0,0.0,2.67588090896606,0.0,0.0,1.60938704013824,4.45943164825439,0.0,0.0,0.961231768131256,0.554693520069122,0.0,0.303839206695557,0.0,0.144764229655266,38.0,0.0,0.125168293714523,0.0,0.0,-0.0677591934800148,20.2299995422363,0.0,0.0,-0.0168351531028748,0.0,0.0,0.0,0.0368786603212357,0.0,0.0,0.0,0.0,0.0,0.0,-0.0120646534487605,0.0,220.0,0.0,0.0,0.0,0.0,0.0,150.0,0.0,13.1851243972778,0.5,0.0,0.0,0.0,11.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,10.0,674.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.817682385444641,0.0,0.0,0.0,0.0,2.0,0.0,0.0,6.0,1.0,2.0,8.0,11.7744693756104,0.0,0.0,10.3320922851562,0.0,0.0,444.345703125,0.0,9.33209228515625,2.0,421.234558105469,0.0,8.3639612197876,8.33209228515625,0.0
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.743570029735565,1091.85131835938,7.70190715789795,26.6492881774902,2.0,0.0,1121.61254882812,6.14408445358276,0.248005643486977,968.364685058594,0.0,4.8246955871582,0.0,,0.0,0.0,3.94007611274719,2.0,0.0,2.69946551322937,9.35660743713379,0.505391359329224,1.52689099311829,5.13541078567505,0.200000002980232,0.676681220531464,0.800000011920929,0.227670907974243,0.111111111938953,0.939217805862427,0.716039001941681,0.0,2.58189058303833,2.0,0.0,2.98652410507202,0.0448895953595638,1.83659911155701,1.91775572299957,5.0,0.0,0.0,1.25680637359619,0.739975929260254,2.0,0.347360581159592,0.0,0.168736919760704,72.0,0.0,0.545748293399811,0.0,,-0.363224506378174,52.5999984741211,,1.94548285007477,0.191436752676964,0.0,3.19577264785767,0.0,-0.029384208843112,0.0,0.0,,2.0,4.3730788230896,0.0,-0.327122509479523,0.0,446.0,0.0,0.0,,0.0,0.0,210.0,0.0,4.75757694244385,0.444444447755814,0.0,0.0,0.0833333358168602,14.0625,9.16719913482666,0.0,0.096225045621395,7.34999990463257,0.0,4.0,,4.07679986953735,660.039978027344,0.0,0.0,,,0.0277777779847383,0.0277777779847383,0.728590309619904,0.0,0.200000002980232,,1.26491105556488,0.0,0.0,4.0,0.0,,0.0,22.0,19.0978755950928,0.0,3.96540641784668,17.9925518035889,0.0,2.0,771.171447753906,0.0,23.5414905548096,4.0,855.117126464844,0.0,11.9662551879883,25.3209190368652,0.0
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.471404522657394,409.696411132812,3.80453038215637,2.58178520202637,1.0,0.0,290.377105712891,3.23902487754822,0.16666667163372,63.8341026306152,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,4.68736553192139,0.33876970410347,0.333333343267441,2.51633238792419,0.0,0.261886119842529,0.333333343267441,0.198892042040825,0.0,0.0833333358168602,0.225846454501152,0.0,1.3731781244278,0.0,0.0,1.74918389320374,0.0314970389008522,1.41421353816986,1.07660508155823,4.0,0.0,0.0,0.550986289978027,0.309517592191696,2.0,0.0765535831451416,0.0,0.0104990135878325,36.0,0.0,0.0626605227589607,,,-0.022828945890069,0.0,,1.13807117938995,-0.00256338645704091,0.0,1.04044008255005,0.0,-0.00605414807796478,0.0,0.0,,1.0,1.13807117938995,0.0,0.000116220857307781,0.0,60.0,0.0,,,0.0,,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,169.009994506836,0.0,,,,0.0277777779847383,0.0382767915725708,0.53151798248291,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,8.0,9.50204372406006,0.0,1.0,8.58178520202637,0.0,0.0,324.683258056641,0.0,11.1635704040527,1.0,344.905120849609,,5.98312759399414,9.7453556060791,0.0
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.760079681873322,743.233764648438,4.19837713241577,10.5119323730469,0.0,0.0,561.13818359375,3.87279200553894,0.16666667163372,192.442184448242,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,6.07718801498413,0.840126872062683,0.504473328590393,3.1606023311615,0.0,0.679434299468994,0.666666686534882,0.423551887273788,0.0,0.0680413842201233,0.749298393726349,0.0,0.0,0.0,0.0,2.48794651031494,0.107142858207226,0.0,1.68268656730652,4.16992521286011,0.0,0.0,0.818912923336029,0.497850179672241,3.0,0.164163962006569,0.0,0.0309294778853655,42.0,0.0,0.0720637887716293,,,-0.0133148869499564,26.0200004577637,,1.47827804088593,-0.0218607503920794,0.0,1.55802857875824,0.0,-0.00464119203388691,0.0,0.0,,0.0,2.07593297958374,0.0,-0.00897085294127464,0.0,84.0,0.0,0.0,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,124.029998779297,0.0,,,,0.0240562614053488,0.0684433579444885,0.604008972644806,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,10.0,24.7854957580566,0.0,1.65096366405487,13.0696601867676,0.0,0.0,547.055541992188,1.0,20.1393203735352,0.0,596.059692382812,0.0,6.85337114334106,25.8520736694336,0.0
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,1.20511829853058,962.968566894531,6.01974439620972,24.1406307220459,1.0,0.0,885.261291503906,5.70230436325073,0.398974478244781,567.970031738281,0.0,4.09772968292236,0.0,,0.0,0.0,2.92551803588867,0.0,0.0,2.08057975769043,7.53790283203125,0.822749376296997,1.45856332778931,3.84785985946655,0.0,0.799265623092651,1.0,0.450876355171204,0.0,0.481853455305099,0.811596691608429,0.0,0.908560276031494,1.0,0.0,2.8866868019104,0.0870366916060448,1.59054148197174,1.86897015571594,4.70043992996216,0.0,0.0,1.05812656879425,0.658270359039307,3.0,0.362167745828629,0.0,0.0843719840049744,62.0,0.0,0.214866414666176,,,-0.0242531280964613,51.2099990844727,,2.49942326545715,-0.050526425242424,0.0,3.04623436927795,0.0,-0.0147460093721747,0.0,0.0,,1.0,3.673011302948,0.0,0.00422368524596095,0.0,240.0,0.0,0.0,,0.0,0.0,123.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0680413842201233,11.0769233703613,7.06555128097534,0.0,0.146608799695969,4.48148155212402,0.0,3.0,,2.72108840942383,205.050003051758,0.0,,,,0.0240562614053488,0.0500636547803879,0.53505277633667,0.0,0.721124768257141,,0.0,0.0,0.0,6.0,0.0,,0.0,18.0,23.3961486816406,0.0,2.94168281555176,16.5569458007812,0.0,0.0,647.56201171875,0.0,24.3386821746826,1.0,730.425964355469,0.0,10.0080718994141,26.6706695556641,0.0
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,1.20511829853058,763.188293457031,6.01974439620972,18.6222114562988,0.0,0.0,696.2734375,5.70230436325073,0.398974478244781,432.350494384766,0.0,4.09772968292236,0.0,,0.0,0.0,2.92551803588867,0.0,0.516397774219513,2.08057975769043,6.33682155609131,0.517350554466248,1.45856332778931,3.20421934127808,0.0,0.506253242492676,1.0,0.296954244375229,0.0,0.481853455305099,0.488160014152527,0.0,0.0,0.0,0.0,2.25733828544617,0.0446974597871304,0.0,1.42153489589691,4.70043992996216,0.0,0.0,0.803739130496979,0.478520214557648,3.0,0.194383755326271,0.0,0.0549559965729713,62.0,0.0,0.13884799182415,,,0.0146657396107912,94.3000030517578,,2.49942326545715,-0.0127670802175999,0.0,3.04623436927795,0.0,-0.0305482391268015,0.0,0.0,,0.0,3.673011302948,0.0,-0.0648821592330933,0.0,240.0,0.0,0.0,,0.0,0.0,123.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0680413842201233,11.0769233703613,5.85380077362061,0.0,0.146608799695969,4.48148155212402,0.0,3.0,,2.72108840942383,168.070007324219,0.0,0.0,,,0.0240562614053488,0.0354054644703865,0.588945209980011,0.0,1.44224953651428,,0.0,0.0,0.25,6.0,0.0,,0.0,18.0,17.1778411865234,0.0,1.65096366405487,15.7124195098877,0.0,0.0,508.920440673828,1.0,21.874418258667,0.0,577.986755371094,0.0,10.0080718994141,22.0138359069824,0.0
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.56066012382507,65.4271621704102,2.56066012382507,0.0,0.0,0.353553384542465,25.3565063476562,2.91421365737915,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.7882137298584,0.067763090133667,0.0,1.23672783374786,0.0,0.00853734742850065,0.5,0.178520336747169,0.0,0.0,0.0,0.0190900880843401,0.0,0.0,0.0,0.7732914686203,0.0,0.0,0.179284289479256,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.392981857061386,0.0,3.0,-0.152863025665283,20.2299995422363,0.0,1.06066012382507,-0.149634882807732,0.0,0.353553384542465,0.0,0.106006979942322,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.63265311717987,1.0,0.0,0.0,5.33333349227905,34.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.579920053482056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.0,11.2806015014648,0.0,0.0,7.07744741439819,0.0,0.0,63.1689567565918,0.0,13.5835800170898,2.0,59.6335906982422,0.0,5.207106590271,6.32124996185303,0.0
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.696923434734344,284.188507080078,4.16390228271484,5.66418409347534,1.0,0.0,216.871154785156,3.48461723327637,0.0,158.081512451172,0.0,1.93373966217041,0.0,0.0,0.0,1.0,0.821975290775299,1.0,0.0,0.686886727809906,5.3326244354248,0.142576977610588,0.235702261328697,2.63764429092407,0.0,0.0809659138321877,1.0,0.230686709284782,0.16666667163372,0.0,0.0790459364652634,0.0,1.59054148197174,1.0,0.0,1.683185338974,0.0,1.59054148197174,0.633461177349091,4.16992521286011,0.0,0.0,0.261659920215607,0.152884989976883,0.0,0.0492352060973644,0.0,0.0,34.0,0.0,0.364665746688843,0.0,0.0,-0.197417542338371,46.5299987792969,1.0,0.78147441148758,-0.0012507796054706,0.0,0.488641947507858,0.0,0.0691153258085251,0.0,0.0,0.0,0.0,0.638071179389954,0.0,-0.0875999107956886,0.0,104.0,0.0,0.0,0.0,1.0,0.0,74.0,0.0,0.333333343267441,0.5,0.0,0.0,0.0,9.0,2.37841415405273,0.0,0.0,4.83950614929199,0.0,0.0,0.0,5.87755107879639,252.029998779297,0.0,0.0,1.0,0.0,0.0,0.0,0.716377556324005,1.0,0.200000002980232,0.0,0.81649661064148,0.0,0.0,1.0,1.0,1.0,0.0,7.0,11.3234071731567,0.0,0.333333343267441,9.32836818695068,0.0,2.0,286.128723144531,0.0,11.434928894043,2.0,276.873443603516,0.0,7.27602100372314,9.10283660888672,0.0
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,370.323547363281,4.91421365737915,6.16618537902832,1.0,0.0,320.386596679688,3.12132024765015,0.0,267.09033203125,0.0,1.95710682868958,0.0,0.0,0.0,0.0,1.20710682868958,8.0,0.0,0.728553414344788,7.23420429229736,0.0,0.426776707172394,4.61535501480103,0.0,0.0,0.800000011920929,0.0,0.0,0.239276692271233,0.0,0.0,2.12520051002502,0.0,0.0,2.90999555587769,0.0,0.0,1.80767750740051,4.32192802429199,0.0,0.0,1.10144436359406,0.653838753700256,0.0,0.373945474624634,0.0,0.201919376850128,34.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,165.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,11.2405834197998,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,810.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.886486053466797,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,0.0,7.0,10.3599882125854,0.0,0.0,9.16618537902832,0.0,0.0,439.604064941406,1.0,8.16618537902832,2.0,412.755950927734,0.0,7.65685415267944,7.16618537902832,0.0
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,1.09833323955536,637.109375,6.00210618972778,28.9590225219727,0.0,0.0,635.234375,5.36768674850464,0.601579308509827,359.067779541016,0.0,5.13947534561157,0.0,,0.0,0.0,3.43868207931519,0.0,0.0,1.98532402515411,5.87542104721069,0.589825451374054,1.01792728900909,2.96928858757019,0.0,0.608447432518005,0.5,0.308396577835083,0.0,0.34362655878067,0.607708156108856,0.0,0.0,0.0,0.0,2.10143733024597,0.0629915222525597,0.0,1.36161041259766,4.70043992996216,0.0,0.0,0.725348711013794,0.362674355506897,6.0,0.134462177753448,0.0,0.028681518509984,64.0,0.0,0.530645072460175,0.0,,-0.0486977845430374,17.0699996948242,1.0,3.48826050758362,-0.115525901317596,0.0,5.19171476364136,0.0,-0.193730890750885,0.0,0.0,,1.0,7.23896408081055,0.0,-0.0543321892619133,0.0,220.0,0.0,0.0,,1.0,0.0,117.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0370370373129845,11.0769233703613,2.62074136734009,0.0,0.211374327540398,4.02216053009033,0.0,0.0,,1.77514791488647,40.060001373291,0.0,0.0,0.0,,0.015625,0.0385495722293854,0.547974050045013,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,0.0,0.0,23.0,21.284688949585,0.0,9.1254653930664,16.2410182952881,0.0,1.0,394.074005126953,0.0,25.1499423980713,0.0,460.730743408203,0.0,10.1712083816528,36.6537818908691,0.0
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,175.371627807617,3.41421365737915,3.33209204673767,1.0,0.0,131.304595947266,2.06066012382507,0.0,86.8716125488281,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.676776707172394,4.0,0.0,0.353553384542465,4.81402587890625,0.0,0.176776692271233,2.85105729103088,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,0.0,1.66244852542877,0.0,0.0,0.925528645515442,3.80735492706299,0.0,0.0,0.477670907974243,0.203263133764267,0.0,0.0589255653321743,0.0,0.0,22.0,0.0,0.132066652178764,0.0,0.0,-0.0442661456763744,17.0699996948242,1.0,0.0,-0.0192883871495724,0.0,0.0,0.0,-0.00233784900046885,0.0,0.0,0.0,0.0,0.0,0.0,-0.000136965682031587,0.0,56.0,0.0,0.0,0.0,1.0,0.0,54.0,0.0,5.67623996734619,0.5,0.0,0.0,0.0,7.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,6.0,282.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.755917012691498,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,4.0,7.77446889877319,0.0,0.0,6.33209180831909,0.0,1.0,233.709915161133,0.0,5.33209180831909,1.0,211.933090209961,0.0,5.5355339050293,4.33209180831909,0.0
-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%29,1.96519804000854,1517.44091796875,7.51596832275391,21.6570148468018,3.0,0.25,1305.22058105469,7.43650150299072,0.136082768440247,1047.15185546875,0.0,5.36593198776245,0.0,,0.0,0.0,4.44936418533325,1.0,0.0,3.6977527141571,9.65008163452148,1.08976674079895,2.29166650772095,5.16204738616943,0.333333343267441,1.63325119018555,1.0,1.09919619560242,0.595275402069092,1.52478992938995,1.84952402114868,0.144337564706802,2.70229744911194,1.0,0.0,4.39117097854614,0.0328614637255669,3.10280632972717,2.44751119613647,5.0,0.0,1.56827390193939,1.81172013282776,1.22671377658844,3.0,0.60541707277298,0.0,0.323538035154343,84.0,0.0,0.422109037637711,0.0,,-0.309886932373047,51.0499992370605,,2.73729491233826,0.124199606478214,0.0,4.53355503082275,0.0,0.0409429334104061,1.0,0.0,,1.0,6.39498090744019,0.0,-0.165384143590927,1.0,425.0,0.0833333358168602,1.0,,0.0,0.0,208.0,0.0,3.14734530448914,0.5,0.0,0.0,0.341746121644974,12.4567470550537,6.85405731201172,0.0,0.58547580242157,4.7039999961853,1.51967132091522,3.0,,2.83111119270325,784.039978027344,0.0360843911767006,0.0,,,0.135100573301315,0.190714806318283,0.809373259544373,0.0,0.0,,0.63245552778244,0.0,0.0,5.0,1.0,,0.0,22.0,18.6833953857422,0.0,3.14734530448914,18.9928302764893,1.43721640110016,0.0,902.191467285156,0.0,29.2060451507568,2.0,1052.16345214844,0.0,11.7591485977173,25.2652988433838,0.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.288675129413605,157.388046264648,2.80806040763855,1.33209192752838,2.0,0.0,99.636474609375,1.92166829109192,0.0,19.2929401397705,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,1.0,0.0,0.0,4.10153388977051,0.228824555873871,0.0,1.98426699638367,0.0,0.0707106813788414,1.0,0.15811388194561,0.333333343267441,0.0,0.0,0.0,1.41421353816986,1.0,0.0,1.18882751464844,0.0,1.41421353816986,0.682377934455872,3.58496260643005,0.0,0.0,0.0707106813788414,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0238622296601534,0.0,0.0,0.00603731954470277,32.5900001525879,0.0,0.577350258827209,-0.0113967172801495,0.0,0.288675129413605,0.0,-0.00616778479889035,0.0,0.0,0.0,0.0,0.0,0.0,-0.000403932470362633,0.0,31.0,0.0,1.0,0.0,0.0,0.0,29.0,0.0,0.0,0.5,0.0,0.0,0.0,6.0,1.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,166.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.743645429611206,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,4.0,7.13445711135864,0.0,0.0,5.719651222229,0.0,0.0,184.655426025391,0.0,5.66446256637573,2.0,168.299468994141,0.0,4.99156379699707,4.8303689956665,0.0
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.40824830532074,548.991271972656,4.86370325088501,6.66418409347534,2.0,0.0,455.967620849609,3.70324802398682,0.0,221.301391601562,0.0,3.12102699279785,0.0,,0.0,0.0,2.04798078536987,0.0,0.0,1.47140455245972,6.1258978843689,0.293217599391937,0.902368903160095,3.04611206054688,0.200000002980232,0.281063169240952,0.75,0.136082768440247,0.142857149243355,0.402368932962418,0.201364278793335,0.0,2.30940103530884,0.0,0.0,1.87965285778046,0.0,1.26491105556488,1.29513692855835,4.32192802429199,0.0,0.0,0.711809515953064,0.409094631671906,2.0,0.179483890533447,0.0,0.0731386989355087,44.0,0.0,0.300861477851868,,,-0.169206961989403,18.4599990844727,,0.98559856414795,0.0110401967540383,0.0,1.1148077249527,0.0,-0.00510398484766483,0.0,0.0,,0.0,1.04044008255005,0.0,-0.0427535735070705,0.0,125.0,0.0,,,0.0,0.0,100.0,0.0,3.30192732810974,0.428571432828903,,0.0,0.0833333358168602,8.10000038146973,5.65685415267944,0.0,0.117851130664349,4.0,0.0,4.0,,2.28571438789368,310.019989013672,0.0,,,,0.0277777779847383,0.0226804614067078,0.7247114777565,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,11.0,11.5489377975464,0.0,0.333333343267441,11.3283681869507,0.0,0.0,425.904693603516,0.0,13.3283681869507,0.0,455.539001464844,,7.39734125137329,12.3283681869507,0.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,11.4356460571289,1.41421353816986,0.0,1.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.98559856414795,0.0,0.0,0.813052535057068,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.133489936590195,0.0,0.0,-0.0432371459901333,17.0699996948242,1.0,0.0,-0.0235078223049641,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,6.0,0.0,0.0,0.5,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,30.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.451079905033112,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,0.0,0.0,2.33209204673767,0.0,1.0,39.1578178405762,0.0,1.33209192752838,1.0,26.5063018798828,0.0,2.70710682868958,0.0,0.0
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.538451671600342,929.423034667969,4.87700986862183,6.16618537902832,1.0,0.0,675.801147460938,4.26302528381348,0.164266422390938,304.895080566406,0.0,3.69157242774963,0.0,,0.0,0.0,3.03493571281433,1.0,0.0,2.13674974441528,6.09385824203491,0.778156936168671,1.11337172985077,3.70517730712891,0.0,1.02590227127075,0.666666686534882,0.359626263380051,0.0,0.676115989685059,0.928847908973694,0.0,1.45452690124512,0.0,0.0,2.8691987991333,0.082981824874878,1.65096366405487,2.09040665626526,4.32192802429199,0.0,0.0,1.4607275724411,0.86568957567215,2.0,0.386499017477036,0.0,0.200674310326576,52.0,0.0,0.0510554276406765,0.0,,-0.0239434111863375,12.8900003433228,,1.44017744064331,-0.00264249811880291,0.0,2.30670714378357,0.0,0.000813149963505566,0.0,0.0,,1.0,2.47490763664246,0.0,0.000238790380535647,1.0,106.0,0.096225045621395,0.0,,0.0,1.0,83.0,0.0,4.74510288238525,0.400000005960464,0.0,0.0,0.315641134977341,6.69421482086182,7.38313722610474,0.0,0.38745841383934,2.55999994277954,0.0,4.0,,1.12000000476837,394.010009765625,0.0510310381650925,0.0,,,0.13773438334465,0.139882996678352,0.868041574954987,1.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,12.0,10.3599882125854,0.0,2.38110160827637,11.3323707580566,0.0,0.0,594.426696777344,0.0,15.498556137085,2.0,684.901794433594,0.0,6.97469139099121,12.498556137085,0.0
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,74.084114074707,2.41421365737915,1.16618525981903,1.0,0.0,44.3887825012207,1.35355341434479,0.0,18.3813076019287,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,2.0,0.0,0.0,3.3998122215271,0.0,0.0,1.60517168045044,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.78147441148758,0.0,0.0,0.321975260972977,3.32192802429199,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.215468630194664,0.0,0.0,-0.112928450107574,35.25,0.0,0.0,-0.0419638343155384,0.0,0.0,0.0,0.0695609524846077,0.0,0.0,0.0,0.0,0.0,0.0,-0.0224029868841171,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,1.0,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,149.020004272461,0.0,0.0,1.0,0.0,0.0,0.0,0.628557920455933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,6.13445711135864,0.0,0.0,4.8303689956665,0.0,0.0,121.218475341797,1.0,3.49827718734741,2.0,101.745040893555,0.0,4.12132024765015,2.55346608161926,0.0
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.90824830532074,427.261840820312,4.57458591461182,11.4906749725342,2.0,0.0,349.820404052734,4.04189395904541,0.16666667163372,266.973541259766,0.0,2.24134039878845,0.0,,0.333333343267441,0.0,1.5157356262207,1.0,0.5,0.877664387226105,6.03434610366821,0.376960664987564,0.0,2.95896434783936,0.0,0.366807729005814,0.666666686534882,0.528958976268768,0.5,0.0,0.327708035707474,0.0,1.0,1.0,0.0,2.38121271133423,0.0158113874495029,2.0,0.88113397359848,4.32192802429199,0.0,0.0,0.504345059394836,0.239603415131569,0.0,0.0,0.0,0.0,40.0,,0.157751485705376,,,-0.112928420305252,76.75,,1.30333185195923,0.091986671090126,0.0,1.48899304866791,0.0,-0.0836131647229195,0.0,1.0,,0.0,1.64746475219727,0.0,0.0268922243267298,1.0,127.0,0.0,,,0.0,,72.0,0.0,0.0,0.400000005960464,,0.0,0.0,10.0,1.41421353816986,0.0,0.0,4.76033067703247,0.0,0.0,,4.48000001907349,310.049987792969,0.0,,,,0.0,0.0,0.553862750530243,1.0,0.25,,0.0,0.0,0.0,0.0,0.0,,0.0,10.0,12.6289024353027,0.0,0.333333343267441,10.744101524353,0.0,0.0,370.547027587891,0.0,13.5189418792725,3.0,377.6416015625,,8.14626407623291,12.5744714736938,0.0
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.577350258827209,346.942077636719,3.28769373893738,1.0,2.0,0.0,141.178237915039,3.02339601516724,0.0,28.812068939209,0.0,1.95700311660767,0.0,0.0,0.0,0.0,1.49162459373474,0.0,0.0,0.638071179389954,4.56294870376587,0.253933906555176,0.0,2.31893181800842,0.0,0.321975260972977,1.0,0.235702261328697,0.25,0.0,0.170103460550308,0.0,1.63299322128296,0.0,0.0,1.65669620037079,0.0,2.30940103530884,0.874724686145782,3.80735492706299,0.0,0.0,0.556683301925659,0.219416096806526,2.0,0.0,0.0,0.0,32.0,0.0,0.159664884209633,0.0,0.0,-0.0666401013731956,13.1400003433228,0.0,0.741581618785858,-0.0237717218697071,0.0,1.04044008255005,0.0,0.00953202974051237,0.0,0.0,0.0,0.0,0.589255630970001,0.0,0.00104735454078764,0.0,41.0,0.117851130664349,0.0,0.0,0.0,0.0,42.0,0.0,1.0,0.5,0.0,0.0,0.235702261328697,5.14285707473755,2.82842707633972,0.0,0.117851130664349,1.85185182094574,0.0,2.0,1.0,1.1851851940155,183.009994506836,0.0340206921100616,0.0,0.0,0.0,0.0680413842201233,0.0340206921100616,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,4.0,7.77446889877319,0.0,0.5,7.66418409347534,0.0,0.0,268.96923828125,0.0,10.3283681869507,2.0,282.950836181641,0.0,5.27602100372314,4.0,0.0
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.611111104488373,1455.30517578125,5.94948959350586,12.0,0.0,0.0,1230.16259765625,5.29674673080444,0.16666667163372,738.217590332031,0.0,4.84090137481689,0.0,0.0,0.0,0.0,4.45502328872681,2.0,0.0,3.55218243598938,6.87831497192383,0.878597140312195,2.35329961776733,4.44514083862305,0.0,1.45561730861664,0.666666686534882,0.349957466125488,0.0,1.66652488708496,1.63631749153137,0.0,0.0,0.0,0.0,3.43238544464111,0.0718643665313721,0.0,2.74096465110779,4.58496236801147,0.0,0.0,2.18778157234192,1.46616160869598,2.0,0.846107721328735,0.0,0.515995383262634,68.0,0.0,0.00296517228707671,0.0,0.0,0.000119040858407971,0.0,0.0,1.75586152076721,-0.00150048302020878,0.0,3.35240936279297,0.0,-0.000113204187073279,0.0,0.0,0.0,4.0,4.49649143218994,0.0,9.5964605861809e-06,0.0,166.0,0.096225045621395,0.0,0.0,0.0,0.0,114.0,0.0,10.6222019195557,0.400000005960464,0.0,0.0,0.32772108912468,7.40816307067871,14.9869928359985,0.0,0.57248991727829,2.75,0.0,6.0,0.0,1.07015454769135,444.0,0.0625,0.0,0.0,0.0,0.151531308889389,0.220523506402969,0.77088463306427,0.0,0.0,0.0,0.0,0.0,0.0,6.0,2.0,0.0,0.0,18.0,12.0,0.0,4.24264049530029,14.0,0.0,0.0,835.916625976562,0.0,20.0,0.0,1007.58856201172,0.0,7.96625518798828,18.0,2.0
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,1.56066012382507,274.588073730469,2.56066012382507,0.0,3.0,0.353553384542465,91.9649047851562,2.91421365737915,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.78445720672607,0.61237245798111,0.0,2.26180171966553,0.0,0.20412415266037,0.5,1.56066012382507,1.5,0.0,0.0,0.353553384542465,1.5,0.0,0.0,2.76478433609009,0.0,0.0,0.61237245798111,3.58496260643005,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0295112244784832,0.0,0.0,-0.0123355714604259,26.0200004577637,0.0,1.06066012382507,-0.0018344153650105,0.0,0.353553384542465,0.0,-0.000585625995881855,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0,0.0,0.0,0.0,24.0,1.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.63265311717987,1.0,0.0,0.0,5.33333349227905,294.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.775357007980347,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,6.35998821258545,0.0,0.0,5.16618537902832,0.0,0.0,248.885238647461,1.0,7.16618537902832,4.0,239.039886474609,0.0,5.207106590271,3.4985556602478,0.0
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.760079681873322,596.638549804688,4.19837713241577,4.33209180831909,2.0,0.0,455.307525634766,3.87279200553894,0.16666667163372,163.102615356445,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,5.67926454544067,0.538695514202118,0.504473328590393,2.96164059638977,0.0,0.553166747093201,0.666666686534882,0.375553965568542,0.25,0.0680413842201233,0.554040491580963,0.0,2.33481526374817,0.0,0.0,2.28994083404541,0.0372678004205227,2.94168281555176,1.35229527950287,4.16992521286011,0.0,0.0,0.80538660287857,0.427143216133118,3.0,0.159408286213875,0.0,0.0107582872733474,42.0,,0.0558958910405636,,,-0.0208174660801888,20.2299995422363,,1.47827804088593,-0.00371043826453388,0.0,1.55802857875824,0.0,-0.00659563671797514,0.0,0.0,,2.0,2.07593297958374,0.0,0.00912486296147108,0.0,84.0,0.0,,,0.0,,67.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,289.010009765625,0.0,,,,0.0240562614053488,0.0588708110153675,0.694308638572693,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,10.0,9.77446937561035,0.0,1.65096366405487,9.33209228515625,0.0,0.0,439.542633056641,0.0,12.6641836166382,2.0,475.014129638672,,6.85337114334106,10.9962759017944,0.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.40824830532074,164.844085693359,2.27005553245544,0.0,1.0,0.0,63.4055480957031,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.55224370956421,0.524890661239624,0.0,2.44203591346741,0.0,0.0,0.5,0.462910056114197,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.98872208595276,0.0,1.0,0.98780071735382,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0941488593816757,0.0,0.0,-0.0215894691646099,0.0,0.0,0.40824830532074,-0.0465281717479229,0.0,0.0,0.0,0.0210432112216949,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,80.0199966430664,0.0,0.0,0.0,2.0,0.0,0.0,0.78610610961914,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,20.4255065917969,0.0,0.0,7.90347480773926,0.0,0.0,218.053359985352,0.0,9.85521221160889,2.0,194.4990234375,0.0,4.28445720672607,11.6644906997681,0.0
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.288675129413605,327.788696289062,3.3938467502594,1.16618525981903,1.0,0.0,195.838943481445,2.74318218231201,0.0,33.2477645874023,0.0,1.89384686946869,0.0,0.0,0.0,0.0,1.30671286582947,0.0,0.0,0.901047587394714,4.25661468505859,0.19245009124279,0.20412415266037,2.26041460037231,0.0,0.141621857881546,0.333333343267441,0.16666667163372,0.0,0.0,0.099380798637867,0.0,1.63299322128296,0.0,0.0,1.52456390857697,0.0,1.0,0.846987187862396,3.80735492706299,0.0,0.0,0.426449745893478,0.235137492418289,1.0,0.0496903993189335,0.0,0.0,30.0,0.0,0.0800170823931694,0.0,0.0,-0.0457325652241707,12.8900003433228,0.0,0.40824830532074,-0.000653120339848101,0.0,0.433012694120407,0.0,0.0139208091422915,0.0,0.0,0.0,1.0,0.40824830532074,0.0,-0.00754366395995021,0.0,42.0,0.0,0.0,0.0,0.0,0.0,45.0,0.0,3.30192732810974,0.25,1.0,0.0,0.102062076330185,5.14285707473755,2.82842707633972,0.0,0.102062076330185,2.34375,0.0,4.0,0.0,1.5,154.009994506836,0.0,0.0,0.0,0.0,0.0248451996594667,0.0248451996594667,0.624399363994598,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,7.35998821258545,0.0,0.0,7.33237028121948,0.0,2.0,286.418701171875,0.0,8.33237075805664,1.0,295.133697509766,0.0,5.11288404464722,5.16618537902832,0.0
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,94.4327774047852,2.91421365737915,2.66418385505676,0.0,0.0,65.6001739501953,1.70710682868958,0.0,37.582691192627,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,2.0,0.0,0.25,3.30864071846008,0.0,0.0,1.58956229686737,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.669781148433685,0.0,0.0,0.283113896846771,3.58496260643005,0.0,0.0,0.111803397536278,0.025000000372529,0.0,0.0,0.0,0.0,18.0,0.0,0.222211331129074,0.0,0.0,-0.129923298954964,40.4599990844727,0.0,0.0,-0.0055545661598444,0.0,0.0,0.0,0.0879452005028725,0.0,0.0,0.0,0.0,0.0,0.0,-0.105551101267338,0.0,35.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,3.96540641784668,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,91.0199966430664,0.0,0.0,0.0,0.0,0.0,0.0,0.595067739486694,0.0,0.200000002980232,0.0,0.0,2.0,0.0,0.0,0.0,2.0,2.0,3.0,7.54893827438354,0.0,0.0,5.66418409347534,0.0,0.0,136.854614257812,0.0,4.66418409347534,2.0,121.180557250977,0.0,4.8284273147583,3.66418385505676,0.0
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.40824830532074,149.952331542969,2.77005553245544,2.33209204673767,2.0,0.0,86.3340072631836,2.18252205848694,0.0,45.535831451416,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.577350258827209,2.0,0.0,0.0,4.32246208190918,0.102062076330185,0.0,2.26478433609009,0.0,0.102062076330185,1.0,0.144337564706802,0.25,0.0,0.0,0.0,2.14913988113403,1.0,0.0,1.45201516151428,0.0,1.15470051765442,0.602062046527863,3.58496260643005,0.0,0.0,0.352062076330185,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.121041670441628,0.0,0.0,-0.0234890133142471,17.0699996948242,1.0,0.288675129413605,-0.0351916886866093,0.0,0.288675129413605,0.0,-0.00172868056688458,0.0,0.0,0.0,0.0,0.0,0.0,-0.000111453984573018,0.0,32.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,1.0,0.5,0.0,0.0,0.0,6.0,1.41421353816986,0.0,0.0,3.20000004768372,0.0,0.0,0.0,5.33333349227905,195.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.780708372592926,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,3.0,6.77446889877319,0.0,0.0,5.33209180831909,0.0,0.0,184.660980224609,0.0,5.66418409347534,2.0,166.039077758789,0.0,4.99156379699707,3.33209204673767,0.0
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.70412415266037,757.048583984375,5.23638200759888,8.8303689956665,2.0,0.0,642.791320800781,4.43307065963745,0.16666667163372,355.121734619141,0.0,3.41157078742981,0.0,,0.0,0.0,2.26314687728882,0.0,0.0,1.55943465232849,6.74221324920654,0.64373117685318,1.06115663051605,3.46377849578857,0.0,0.52207362651825,0.75,0.394367456436157,0.5,0.582466721534729,0.432879477739334,0.0,2.58640933036804,0.0,0.0,2.60381054878235,0.0745356008410454,1.26491105556488,1.5455687046051,4.45943164825439,0.0,0.0,0.85103166103363,0.496643424034119,2.0,0.269301474094391,0.0,0.0979213863611221,50.0,,0.218906715512276,,,-0.111241914331913,20.3099994659424,,1.53323936462402,0.00141615828033537,0.0,1.58155786991119,0.0,0.00654703052714467,0.0,0.0,,1.0,1.48758697509766,0.0,-0.00695978244766593,0.0,162.0,0.0,,,1.0,,113.0,0.0,4.88359355926514,0.428571432828903,,0.0,0.0833333358168602,9.09090900421143,6.59753942489624,0.0,0.107038088142872,4.13265323638916,0.0,4.0,,2.5,374.019989013672,0.0,,,,0.0277777779847383,0.0284601077437401,0.831185400485992,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,13.0,12.1344566345215,0.0,0.333333343267441,11.8306474685669,0.0,1.0,559.388549804688,0.0,14.6644620895386,0.0,608.65576171875,,8.26758480072021,13.9965543746948,0.0
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,2.87638831138611,194.334045410156,4.154700756073,22.5183963775635,0.0,0.577350258827209,141.656341552734,5.45373868942261,0.866025388240814,74.4488525390625,0.0,2.5980761051178,0.288675129413605,0.0,0.0,0.0,1.2990380525589,0.0,0.0,0.0,4.29235076904297,0.380759596824646,0.0,1.96944260597229,0.0,0.252803862094879,1.0,0.365980476140976,0.0,0.0,0.106921404600143,0.0311739835888147,0.0,0.0,0.0,1.48576152324677,0.055328331887722,0.0,0.620096862316132,4.32192802429199,0.00697071477770805,0.0,0.185576871037483,0.0,0.0,0.0,0.5,0.0,48.0,0.0,0.700770199298859,0.0,6.0,-0.209085613489151,20.2299995422363,0.0,3.46410155296326,-0.163278713822365,0.0,4.76313972473145,0.0,-0.229183882474899,2.0,0.0,0.0,0.0,4.76313972473145,0.0,0.251163125038147,0.0,111.0,0.0,0.0,0.0,0.0,0.0,57.0,0.0,0.0,0.5,0.0,0.0,0.0,10.0,0.0,0.0,0.0,2.55999994277954,0.0,0.0,0.0,3.11111116409302,31.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.986025989055634,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,12.0,19.7867336273193,0.0,0.0,12.8228025436401,2.0,0.0,131.132263183594,0.0,28.1671600341797,2.0,142.889984130859,0.0,8.57735061645508,22.1332111358643,0.0
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.938832223415375,1787.41027832031,5.6258978843689,81.8321075439453,0.0,0.0,1707.15209960938,5.10020017623901,0.32772108912468,1282.66845703125,0.0,3.58746767044067,0.0,,0.0,0.0,2.84367418289185,0.0,0.0,2.1034984588623,12.3199453353882,3.34250426292419,0.797948956489563,6.94027423858643,0.0,3.76210188865662,0.666666686534882,2.39358901977539,0.0,0.412677943706512,7.3593692779541,0.0,0.0,0.0,0.0,8.35054874420166,0.670634925365448,0.0,3.43921208381653,4.58496236801147,0.0,0.0,2.57613372802734,2.38648676872253,2.0,0.534344255924225,0.0,0.261235564947128,56.0,,0.128229409456253,,,-0.0819448977708817,0.0,,1.94267082214355,0.0216234512627125,0.0,2.74542021751404,0.0,0.0366938784718513,0.0,0.0,,2.0,3.73111653327942,0.0,-0.0857381597161293,0.0,188.0,0.0,,,0.0,,98.0,0.0,3.96540641784668,0.400000005960464,,0.0,0.0833333358168602,10.0833330154419,6.87156677246094,0.0,0.096225045621395,4.296875,0.0,4.0,,2.49307489395142,192.039993286133,0.0,,,,0.0277777779847383,0.0320750139653683,0.58510434627533,2.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,16.0,185.032363891602,0.0,3.96540641784668,34.6107025146484,0.0,0.0,1287.28576660156,0.0,125.126884460449,2.0,1416.76000976562,,9.13782787322998,61.2214050292969,0.0
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.810617208480835,744.015930175781,5.69837713241577,13.1028366088867,1.0,0.0,630.649169921875,5.00492286682129,0.117851130664349,458.708984375,0.0,3.29775738716125,0.0,,0.0,0.0,2.63922262191772,1.0,0.0,1.70239102840424,6.91035461425781,0.380757808685303,0.770759522914886,3.776038646698,0.0,0.426263362169266,0.75,0.299839675426483,0.0,0.461675941944122,0.408340811729431,0.0,1.24381601810455,2.0,0.0,2.66799354553223,0.0240562614053488,1.31037068367004,1.50526690483093,4.58496236801147,0.0,0.0,0.952211737632751,0.557985067367554,1.0,0.211041703820229,0.0,0.103326462209225,54.0,0.0,0.256491959095001,,,-0.0358455255627632,34.1399993896484,,1.22533845901489,-0.0673552751541138,0.0,1.79251325130463,0.0,-0.0819917395710945,0.0,0.0,,1.0,2.00341844558716,0.0,0.0583100840449333,0.0,209.0,0.0,,,0.0,0.0,129.0,0.0,6.94562911987305,0.428571432828903,,0.0,0.102062076330185,10.0833330154419,7.42840480804443,0.0,0.0589255653321743,4.88888883590698,0.0,5.0,,3.515625,352.019989013672,0.0,,,,0.0320750139653683,0.0160375069826841,0.707627594470978,0.0,0.25,,0.0,0.0,0.0,7.0,1.0,,0.0,13.0,13.5489377975464,0.0,1.65096366405487,12.6641836166382,0.0,0.0,567.588928222656,0.0,16.3283672332764,1.0,613.4287109375,,8.97469139099121,14.3283681869507,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.471404522657394,534.913879394531,3.80453038215637,4.11792278289795,0.0,0.0,378.423065185547,3.23902487754822,0.16666667163372,82.1770858764648,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,5.0206446647644,0.474189519882202,0.333333343267441,2.68297219276428,0.0,0.35610568523407,0.333333343267441,0.246996745467186,0.0,0.0833333358168602,0.316126346588135,0.0,0.0,0.0,0.0,1.92871308326721,0.0545544736087322,0.0,1.24942862987518,4.0,0.0,0.0,0.61082935333252,0.344068020582199,2.0,0.095069095492363,0.0,0.0181848239153624,36.0,0.0,0.0446741841733456,,,-0.00941025465726852,26.0200004577637,,1.13807117938995,-0.0216286946088076,0.0,1.04044008255005,0.0,0.00899337232112885,0.0,0.0,,0.0,1.13807117938995,0.0,-0.000291515607386827,0.0,60.0,0.0,,,0.0,0.0,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,140.020004272461,0.0,,,,0.0277777779847383,0.0475345477461815,0.502205848693848,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,8.0,16.0727424621582,0.0,1.0,10.1179227828979,0.0,0.0,420.462036132812,1.0,14.2358455657959,0.0,448.896850585938,,5.98312759399414,14.6781177520752,0.0
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,1.04875481128693,1254.63745117188,5.03658103942871,38.4285202026367,0.0,0.0,1133.80932617188,4.76762008666992,0.494387745857239,501.830200195312,0.0,4.19739627838135,0.0,,0.0,0.0,2.53098058700562,0.0,0.0,1.52339267730713,8.06013774871826,1.80107724666595,0.753461480140686,4.06874370574951,0.0,2.0223650932312,0.666666686534882,0.653423190116882,0.0,0.181443691253662,2.3848934173584,0.0,0.0,0.0,0.0,3.36055588722229,0.290098965167999,0.0,2.82485914230347,4.45943164825439,0.0,0.0,1.35166883468628,0.701646268367767,5.0,0.306734055280685,0.0,0.0787403881549835,54.0,0.0,0.185866162180901,0.0,0.0,-0.0116745391860604,20.2299995422363,0.0,2.88704609870911,-0.0748303830623627,0.0,3.69016051292419,0.0,-0.04653699696064,0.0,0.0,,0.0,5.03910875320435,0.0,0.000314866745611653,0.0,140.0,0.0,0.0,,0.0,0.0,89.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0453609228134155,9.09090900421143,3.04182171821594,0.0,0.226804599165916,3.1640625,0.0,1.0,0.0,1.60000002384186,59.0499992370605,0.0,0.0,0.0,,0.0180421955883503,0.0899004265666008,0.447592109441757,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,1.0,0.0,17.0,42.6254844665527,0.0,6.08364343643188,19.1390419006348,0.0,0.0,816.74267578125,0.0,32.2780838012695,0.0,928.669799804688,0.0,8.59385776519775,59.3483276367188,0.0
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.40824830532074,639.734252929688,3.94948983192444,0.0,0.0,0.0,365.376647949219,3.46410155296326,0.0,0.0,0.0,2.94948983192444,0.0,0.0,0.0,0.0,2.28023886680603,6.0,0.0,2.0,5.1370677947998,0.670820415019989,0.70710676908493,3.39736652374268,0.0,0.774341642856598,0.0,0.31622776389122,0.0,0.25,0.848528146743774,0.0,0.0,0.0,0.0,2.68328166007996,0.0,0.0,2.19736671447754,4.0,0.0,0.0,1.51934850215912,1.20000004768372,0.0,0.424264073371887,0.0,0.150000005960464,42.0,0.0,0.193961963057518,0.0,0.0,-0.121226221323013,6.48000001907349,0.0,0.866025388240814,-0.096980981528759,0.0,1.11237239837646,0.0,0.121226221323013,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.0,54.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,7.32539033889771,0.0,0.0,0.0,0.25,4.83950614929199,0.0,0.0,0.353553384542465,1.75,0.0,0.0,0.0,0.800000011920929,385.019989013672,0.0,2.0,0.0,0.0,0.150000005960464,0.212132036685944,0.467462420463562,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,7.0,8.7199764251709,0.0,0.0,9.99711132049561,0.0,0.0,427.7392578125,0.0,12.9971113204956,6.0,488.227203369141,0.0,5.39734125137329,7.35998821258545,0.0
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,1.5527435541153,1428.94458007812,6.85794830322266,80.798454284668,0.0,0.0,1462.1005859375,6.69212102890015,0.507657110691071,1044.51696777344,0.0,4.81154680252075,0.0,,0.0,0.0,4.7221040725708,0.0,0.0,2.00908374786377,9.00645065307617,1.28204202651978,1.81475341320038,4.45570087432861,0.0,2.11044883728027,1.0,0.655402481555939,0.0,0.419026225805283,2.02230882644653,0.0,0.0,0.0,0.0,3.55799293518066,0.155212968587875,0.0,2.42109251022339,4.90689039230347,0.0,0.0,1.94392800331116,0.683086752891541,5.0,0.476093947887421,0.0,0.0747336819767952,74.0,0.0,0.230233624577522,2.0,0.0,0.044019591063261,68.2799987792969,4.0,3.20506525039673,-0.0371074005961418,0.0,6.35879898071289,0.0,-0.178449273109436,0.0,0.0,,0.0,6.92584466934204,0.0,0.0321274623274803,0.0,332.0,0.0,0.0,,0.0,0.0,141.0,0.0,0.0,0.5,0.0,0.0,0.0453609228134155,13.0666666030884,3.04182171821594,0.0,0.188461050391197,4.88842964172363,0.0,1.0,0.0,2.57142853736877,46.0900001525879,0.0,0.0,0.0,,0.0180421955883503,0.0775112137198448,0.701425909996033,0.0,1.44224953651428,,0.0,0.0,0.25,6.0,0.0,0.0,0.0,25.0,41.956111907959,0.0,6.08364343643188,23.4014472961426,0.0,0.0,870.779846191406,0.0,37.2524719238281,0.0,1020.03991699219,0.0,11.7485589981079,49.8009910583496,0.0
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.696923434734344,1564.95715332031,7.84333658218384,23.0075092315674,0.0,0.0,1371.00256347656,6.58464813232422,0.0,1124.48022460938,0.0,4.92089414596558,0.0,,0.0,0.0,4.07997989654541,2.0,0.0,3.04322981834412,9.46307468414307,0.653543412685394,1.47831320762634,6.10874891281128,0.0,0.948285043239594,1.0,0.412700355052948,0.0,0.977283895015717,0.93236494064331,0.0,0.0,0.0,0.0,4.51851749420166,0.0,0.0,3.07750964164734,5.0,0.0,0.0,2.2628321647644,1.48425757884979,2.0,0.779232621192932,0.0,0.480949580669403,76.0,0.0,0.097083754837513,,,-0.00285434722900391,36.2799987792969,,1.14638590812683,-0.0494074895977974,0.0,1.91570425033569,0.0,0.00151879992336035,0.0,0.0,,2.0,2.25047874450684,0.0,0.00184839172288775,0.0,495.0,0.0,,,0.0,0.0,263.0,0.0,17.7703399658203,0.5,,0.0,0.20412415266037,12.4567470550537,8.5883092880249,0.0,0.144337564706802,6.66666650772095,0.0,10.0,,4.42361116409302,721.02001953125,0.0,,,,0.0641500279307365,0.0453609228134155,0.889300465583801,0.0,0.0,,0.0,0.0,0.0,10.0,0.0,,0.0,18.0,22.9022216796875,0.0,0.25,22.8959693908691,0.0,0.0,1149.38122558594,0.0,25.0037536621094,2.0,1262.38073730469,0.0,11.2173318862915,25.3433246612549,0.0
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.896162390708923,992.730651855469,5.64706563949585,25.0475521087646,1.0,0.0,896.427917480469,4.94489479064941,0.19245009124279,566.345581054688,0.0,3.89509630203247,0.0,,0.0,0.0,2.67215824127197,0.0,0.0,2.1304943561554,7.81633424758911,0.77947860956192,0.849589467048645,3.93842387199402,0.0,0.866591334342957,1.0,0.466481119394302,0.0,0.355642169713974,1.11978113651276,0.0,0.608220219612122,1.0,0.0,2.95938587188721,0.0592736899852753,1.20855021476746,1.89840137958527,4.58496236801147,0.0,0.0,1.13068354129791,0.837095618247986,3.0,0.260868519544601,0.0,0.0708944946527481,56.0,0.0,0.335371613502502,,,-0.202686637639999,26.2999992370605,,1.92184162139893,0.118386186659336,0.0,2.66147828102112,0.0,-0.113509379327297,0.0,0.0,,1.0,3.72749519348145,0.0,-0.0234370063990355,0.0,192.0,0.0,0.0,,0.0,0.0,110.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0680413842201233,10.0833330154419,6.6689920425415,0.0,0.175366476178169,4.296875,0.0,3.0,,2.49307489395142,192.039993286133,0.0,0.0,,,0.0240562614053488,0.0665826052427292,0.698118090629578,0.0,0.0,,0.5,0.0,0.0,5.0,0.0,,0.0,16.0,28.9744453430176,0.0,3.30192732810974,16.8997497558594,0.0,1.0,689.514099121094,0.0,25.2456016540527,0.0,768.424743652344,0.0,9.13782787322998,27.4191474914551,0.0
-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%2C1-3H3,0.816229462623596,1782.46008300781,8.68860054016113,36.8369598388672,3.0,0.0,2004.66821289062,6.6829719543457,0.252697080373764,1867.35388183594,0.0,5.77849531173706,0.0,,0.0,0.0,4.55618572235107,4.0,0.0,3.67804598808289,11.9580812454224,1.07702970504761,2.2061812877655,6.6851634979248,0.0,1.65428960323334,0.75,0.403632521629333,0.451168537139893,1.09092390537262,2.10011291503906,0.0,5.12322807312012,1.0,0.0,4.27240991592407,0.088229551911354,3.27953839302063,3.13706588745117,5.16992521286011,0.0,0.0,2.1685688495636,1.4793416261673,3.0,0.801738023757935,0.0,0.354189842939377,82.0,0.0,0.433464467525482,,,-0.272866606712341,29.5400009155273,,2.43504238128662,0.0924912318587303,0.0,4.17402601242065,0.0,-0.09268007427454,0.0,0.0,,2.0,6.2009449005127,0.0,0.0607315376400948,0.0,569.0,0.0,0.0,,0.0,0.0,199.0,0.0,6.41050004959106,0.428571432828903,0.0,0.0,0.0680413842201233,16.0555553436279,11.7720756530762,0.0,0.135508760809898,8.22684288024902,0.0,3.0,,3.99583768844604,1138.0400390625,0.0,,,,0.0240562614053488,0.0447789765894413,0.725577056407928,0.0,0.0,,0.25,0.0,0.0,4.0,2.0,,0.0,28.0,27.6216793060303,0.0,3.30192732810974,21.446569442749,0.0,1.0,1180.94067382812,0.0,26.8893165588379,3.0,1337.33093261719,0.0,13.5436058044434,35.5335540771484,0.0
-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-1,3.0710232257843,1046.60107421875,7.16583204269409,7.16618537902832,4.0,0.642228543758392,704.123657226562,7.61517286300659,0.433012694120407,347.911804199219,0.0,3.89057683944702,0.144337564706802,,0.0,0.0,1.96861410140991,0.0,0.0,1.3690824508667,10.1857128143311,1.77338039875031,0.535074770450592,5.85579395294189,0.0,1.64145445823669,999.0009765625,1.94461739063263,0.000134164074552245,0.306186228990555,1.37862288951874,0.353553384542465,0.0419208556413651,0.0,0.0,5.45513010025024,0.353553384542465,0.013374806381762,2.35660624504089,5.0,0.117851130664349,0.0,1.18511736392975,0.679265797138214,1.0,0.281063169240952,0.0,0.136082768440247,72.0,0.0,0.510316610336304,,,-0.459405243396759,74.8099975585938,,2.92254185676575,0.290989756584167,0.0,2.45670580863953,0.0,-0.0873698890209198,0.0,0.0,,0.0,2.15055680274963,0.0,0.000604273402132094,0.0,60000002048.0,0.0,0.0,,0.0,0.0,-64771104.0,0.0,6.08364343643188,0.999000012874603,,0.0,0.102062076330185,16.0,3.04182171821594,0.0,0.0510310381650925,6.66666650772095,0.0,5.0,,8.81660938262939,784.059997558594,0.0,,,,0.0320750139653683,0.0226804614067078,,0.0,1.5,,1.5,0.0,0.0,0.0,6.0,,0.0,14.0,25.5856170654297,0.0,0.0,26.2224311828613,0.0,0.0,779.082092285156,0.0,27.6489696502686,0.0,816.255615234375,0.0,12.8199911117554,15.3286466598511,0.0
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.952529728412628,2140.10327148438,4.60906076431274,367.945831298828,0.0,0.0,1840.65600585938,4.39026069641113,0.272165536880493,863.8642578125,0.0,3.34344482421875,0.0,,0.0,0.0,2.35571956634521,0.0,0.0,1.30466866493225,11.2083024978638,1.82985210418701,0.69780433177948,5.6815013885498,0.0,4.58729219436646,0.666666686534882,1.21040391921997,0.0,0.111111111938953,4.29719686508179,0.0,0.0,0.0,0.0,5.28805541992188,0.163663417100906,0.0,3.24910378456116,4.32192802429199,0.0,0.0,4.11722755432129,0.903182327747345,4.0,1.06736612319946,0.0,0.0472455583512783,48.0,,0.0684312433004379,,,-0.0143573796376586,20.2299995422363,,2.00613451004028,-0.0240753702819347,0.0,2.69851565361023,0.0,0.00416395533829927,0.0,0.0,,0.0,3.27736973762512,0.0,-0.00790117960423231,0.0,110.0,0.0,,,0.0,,76.0,0.0,0.5,0.400000005960464,,0.0,0.0555555559694767,8.10000038146973,5.11154460906982,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.75,79.0400009155273,0.0,,,,0.020833333954215,0.167783379554749,0.554841697216034,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,13.0,342.690460205078,0.0,3.53277564048767,39.0298500061035,0.0,0.0,1512.39709472656,0.0,72.059700012207,0.0,1661.36511230469,,7.72361469268799,97.2092590332031,0.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.02894496917725,2160.51586914062,12.2071371078491,56.5101928710938,3.0,0.455341815948486,2147.04028320312,12.9704914093018,1.49606931209564,1825.26159667969,0.0,10.2948322296143,0.340206921100616,0.0,0.0,0.0,6.66667222976685,1.0,0.0,4.7119140625,15.0352993011475,2.95671677589417,3.28653883934021,8.0116662979126,0.0,2.85223865509033,0.857142865657806,1.83852887153625,0.512992799282074,1.83006012439728,3.14197707176208,0.180165395140648,1.26753270626068,2.0,0.0,7.21157789230347,0.362099081277847,6.60259008407593,4.86746454238892,5.75488758087158,0.105062037706375,1.60789358615875,2.70314836502075,1.76588320732117,6.0,0.955172955989838,0.25,0.407919257879257,146.0,0.0,0.867011725902557,0.0,7.0,-0.373398035764694,26.2999992370605,1.0,8.00644397735596,0.00934505928307772,0.0,9.74153327941895,0.16666667163372,-0.103439927101135,2.0,0.0,0.0,2.0,12.9002256393433,0.547409534454346,0.0371392406523228,2.0,1966.0,0.496193736791611,0.0,0.0,1.0,0.0,566.0,1.0,0.200000002980232,0.461538463830948,0.0,0.16666667163372,0.94334763288498,23.2806129455566,6.09323167800903,0.512891709804535,1.37877488136292,8.02469158172607,1.22957634925842,0.0,0.0,4.6094183921814,1062.09997558594,0.407229274511337,0.0,1.0,1.0,0.510164797306061,0.567346453666687,0.844549596309662,2.0,0.0,0.0,0.5,0.0,0.0,6.0,0.0,0.0,0.0,45.0,46.7760009765625,0.0,13.4611682891846,35.0205078125,4.34648895263672,1.0,1342.4404296875,0.0,58.5799865722656,5.0,1614.43933105469,0.0,20.8948230743408,72.014289855957,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.40824830532074,625.609985351562,5.36370325088501,8.99627590179443,1.0,0.0,530.844543457031,4.08367490768433,0.0,312.119781494141,0.0,3.24060010910034,0.0,,0.0,0.0,2.33665585517883,1.0,0.0,1.69104409217834,6.41035461425781,0.277074754238129,0.971404492855072,3.54565072059631,0.0,0.298623740673065,1.0,0.164266422390938,0.0,0.554737865924835,0.260885655879974,0.0,1.59817707538605,0.0,0.0,2.11989951133728,0.0,0.471404522657394,1.32718670368195,4.45943164825439,0.0,0.0,0.809286773204803,0.484410911798477,2.0,0.197141528129578,0.0,0.0960278660058975,48.0,,0.28016585111618,,,-0.125993624329567,26.2999992370605,,0.925812005996704,-0.0198973249644041,0.0,1.17459428310394,0.0,0.0195649471133947,0.0,0.0,,1.0,1.19574868679047,0.0,-0.00275255111046135,0.0,170.0,0.0,,,1.0,,125.0,0.0,5.92675113677979,0.5,,0.0,0.0833333358168602,9.09090900421143,7.00378656387329,0.0,0.117851130664349,4.79289960861206,0.0,4.0,,2.84444451332092,331.019989013672,0.0,,,,0.0277777779847383,0.027377737686038,0.922600448131561,0.0,0.0,,0.16666667163372,0.0,0.0,5.0,0.0,,0.0,12.0,12.5489377975464,0.0,0.333333343267441,11.9962759017944,0.0,1.0,487.621490478516,0.0,14.3283681869507,2.0,523.408508300781,,8.10444831848145,13.3283681869507,0.0
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.52578341960907,1542.42736816406,6.87700986862183,18.6679382324219,0.0,0.0,1419.36779785156,5.65529680252075,0.19245009124279,1030.66931152344,0.0,4.78679990768433,0.0,,0.0,0.0,3.70480060577393,0.0,0.0,2.8459792137146,8.04886054992676,0.800647616386414,1.33883595466614,5.04247331619263,0.0,0.995038092136383,1.0,0.377535700798035,0.0,0.916116058826447,1.05126786231995,0.0,0.0,0.0,0.0,3.72672653198242,0.0589993596076965,0.0,2.70170378684998,4.80735492706299,0.0,0.0,1.83167719841003,1.21447062492371,2.0,0.575298309326172,0.0,0.32354336977005,68.0,0.0,0.0771452113986015,0.0,,-0.00887974072247744,36.2799987792969,,1.54151904582977,-0.0229436829686165,0.0,2.28553605079651,0.0,-0.00665261410176754,0.0,0.0,,0.0,2.983478307724,0.0,-0.000131152934045531,0.0,307.0,0.0,0.0,,0.0,0.0,183.0,0.0,13.9952611923218,0.5,0.0,0.0,0.20412415266037,10.5155553817749,8.07939052581787,0.0,0.117851130664349,5.18559551239014,0.0,10.0,,2.75,443.019989013672,0.0,0.0,,,0.0641500279307365,0.0556251294910908,0.56328946352005,0.0,0.0,,0.0,0.0,0.0,12.0,0.0,,0.0,18.0,20.9022216796875,0.0,0.5,20.8959693908691,0.0,0.0,1068.56359863281,0.0,26.3433246612549,0.0,1207.08374023438,0.0,9.8031187057495,26.0075092315674,0.0
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,130.953964233398,2.91421365737915,2.33209204673767,1.0,0.0,90.0571594238281,1.70710682868958,0.0,50.9433059692383,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.25,4.2756404876709,0.0,0.0,2.52333450317383,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.80720400810242,0.0,0.0,1.43071353435516,0.0,0.0,0.761667251586914,3.58496260643005,0.0,0.0,0.361803412437439,0.111803397536278,0.0,0.0,0.0,0.0,18.0,0.0,0.0834003686904907,0.0,0.0,-0.0336307436227798,20.2299995422363,0.0,0.0,-0.00744553282856941,0.0,0.0,0.0,-0.000603174441494048,0.0,0.0,0.0,0.0,0.0,0.0,-2.04316365852719e-05,0.0,35.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,3.96540641784668,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,259.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.879993557929993,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,3.0,6.77446889877319,0.0,0.0,5.33209180831909,0.0,0.0,189.199462890625,0.0,4.33209180831909,2.0,166.870544433594,0.0,4.8284273147583,3.33209204673767,0.0
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.577350258827209,391.3623046875,3.78769373893738,2.74797034263611,0.0,0.0,256.517669677734,3.3650438785553,0.0,62.6226692199707,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,4.26471567153931,0.183850407600403,0.333333343267441,2.29902458190918,0.0,0.144998252391815,0.666666686534882,0.15921913087368,0.0,0.0,0.148142129182816,0.0,0.0,0.0,0.0,1.55155122280121,0.0,0.0,0.870005071163177,4.0,0.0,0.0,0.462780326604843,0.294961512088776,2.0,0.0530730411410332,0.0,0.0,36.0,0.0,0.079175665974617,,,-0.0237016510218382,26.0200004577637,,0.81649661064148,-0.00582321966066957,0.0,0.760079681873322,0.0,-0.00221608229912817,0.0,0.0,,0.0,1.13807117938995,0.0,-0.0284998025745153,0.0,62.0,0.0,,,0.0,0.0,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,140.020004272461,0.0,,,,0.0277777779847383,0.0265365205705166,0.54206246137619,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,9.8620319366455,0.0,0.333333343267441,8.74797058105469,0.0,0.0,313.070739746094,1.0,11.4959411621094,0.0,332.325347900391,0.0,5.98312759399414,8.49594116210938,0.0
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.288675129413605,201.816757202148,3.80806040763855,4.66418409347534,0.0,0.0,161.382522583008,2.65564846992493,0.0,104.007804870605,0.0,1.74740028381348,0.0,0.0,0.0,1.0,0.75670999288559,2.0,0.0,0.492799282073975,4.46238088607788,0.0680413842201233,0.144337564706802,2.21007466316223,0.0,0.0481125228106976,1.0,0.0481125228106976,0.0,0.0,0.0277686323970556,0.0,1.10520946979523,1.0,0.0,1.09522819519043,0.0,0.5,0.502274751663208,4.0,0.0,0.0,0.205161347985268,0.0866528823971748,0.0,0.0186339002102613,0.0,0.0,28.0,0.0,0.375927805900574,0.0,0.0,-0.205221518874168,46.5299987792969,1.0,0.492799282073975,-0.00877491198480129,0.0,0.348461717367172,0.0,0.0888329669833183,0.0,0.0,0.0,0.0,0.288675129413605,0.0,-0.104447320103645,0.0,76.0,0.0,0.0,0.0,1.0,0.0,63.0,0.0,1.31037068367004,0.5,0.0,0.0,0.0,8.0,1.65096366405487,0.0,0.0,5.14285707473755,0.0,0.0,0.0,5.0,169.029998779297,0.0,0.0,1.0,0.0,0.0,0.0,0.783368706703186,0.0,0.200000002980232,0.0,0.81649661064148,0.0,0.0,1.0,0.0,1.0,0.0,6.0,10.3234071731567,0.0,0.0,8.32836818695068,0.0,2.0,224.373260498047,0.0,9.10283660888672,2.0,211.702728271484,0.0,6.40577745437622,7.77074480056763,0.0
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,1.15470051765442,583.166259765625,5.46410179138184,22.7725963592529,0.0,0.0,559.621826171875,5.154700756073,0.666666686534882,268.025238037109,0.0,4.97606754302979,0.0,,0.0,0.0,2.87293410301208,0.0,0.0,1.65868926048279,5.46717262268066,0.560362696647644,0.829344630241394,2.73358631134033,0.0,0.534441113471985,0.25,0.308396577835083,0.0,0.222222223877907,0.540015280246735,0.0,0.0,0.0,0.0,1.98358631134033,0.0629915222525597,0.0,1.24375927448273,4.58496236801147,0.0,0.0,0.621879637241364,0.310939818620682,6.0,0.108594909310341,0.0,0.0157478805631399,60.0,0.0,0.414049416780472,0.0,5.0,-0.00516444118693471,26.0200004577637,0.0,3.64273452758789,-0.201399818062782,0.0,4.97606754302979,0.0,-0.099931813776493,0.0,0.0,,0.0,7.01965713500977,0.0,-1.27584589790786e-05,0.0,174.0,0.0,0.0,,0.0,0.0,102.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0370370373129845,10.0833330154419,0.0,0.0,0.222222223877907,3.3950617313385,0.0,0.0,0.0,1.5625,64.0599975585938,0.0,0.0,0.0,,0.015625,0.0385495722293854,0.467355996370316,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,0.0,0.0,21.0,19.8702087402344,0.0,9.1254653930664,15.0751104354858,0.0,0.0,362.83056640625,1.0,24.1502208709717,0.0,420.418487548828,0.0,9.46410179138184,34.8477058410645,0.0
-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-1,1.35082602500916,1722.32165527344,7.98443508148193,36.7520942687988,2.0,0.0680413842201233,1936.02697753906,6.93076658248901,0.70412415266037,1564.65380859375,0.0,5.66903686523438,0.144337564706802,0.0,0.0,1.0,5.07322406768799,3.0,0.0,2.9848895072937,9.73301696777344,1.64073133468628,1.8570864200592,5.47358846664429,0.0,2.16964840888977,999.0009765625,0.659630239009857,0.577757060527802,0.72409725189209,2.17092943191528,0.0510310381650925,4.24663543701172,3.0,0.0,4.09546566009521,0.247892439365387,3.15771293640137,2.980877161026,5.16992521286011,0.0462905988097191,1.04004192352295,1.98870313167572,1.04142224788666,0.0,0.453880071640015,0.0,0.171187862753868,82.0,0.0,0.486093074083328,0.0,0.0,-0.320739209651947,85.0800018310547,1.0,3.80339860916138,0.322858929634094,0.5,7.1724853515625,0.0,-0.462005227804184,1.0,0.0,0.0,0.0,8.82788944244385,0.0,0.231220871210098,1.0,17000000512.0,0.0,2.0,0.0,1.0,0.0,-359738400.0,1.0,2.40685200691223,0.999000012874603,0.0,0.0,0.0481125228106976,18.0,5.3810887336731,0.0,0.206136032938957,7.55555534362793,2.14913988113403,0.0,0.0,3.52617073059082,850.059997558594,0.0,0.0,0.0,0.0,0.0125000001862645,0.0267489869147539,,1.0,0.75,0.0,0.0,0.0,0.0,1.0,3.0,1.0,0.0,30.0,23.7071685791016,0.0,2.67269611358643,18.6610164642334,3.03934264183044,3.0,1055.51342773438,0.0,27.570405960083,2.0,1219.2236328125,0.0,13.0520420074463,34.3180313110352,0.0
-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%2C5H2,1.3820880651474,1726.32922363281,8.05855083465576,27.1353168487549,0.0,0.0,1621.61083984375,7.54687786102295,0.235702261328697,1218.66540527344,0.0,5.85482692718506,0.0,,0.0,0.0,4.34612703323364,1.0,0.0,3.84638571739197,10.3334226608276,1.06082081794739,2.10235977172852,5.76428174972534,0.0,1.2750768661499,1.0,0.711188077926636,0.0,1.15802001953125,1.54211413860321,0.0,0.0,0.0,0.0,4.59571695327759,0.0527046285569668,0.0,2.93417930603027,5.08746290206909,0.0,0.0,1.98592627048492,1.38129711151123,6.0,0.715536236763,0.0,0.338123261928558,86.0,0.0,0.161042869091034,0.0,,-0.0528305321931839,40.4599990844727,0.0,2.69551730155945,0.00984272826462984,0.0,3.45888185501099,0.0,-0.00551478983834386,0.0,0.0,,2.0,5.30639123916626,0.0,-0.060113862156868,0.0,520.0,0.0,0.0,,0.0,0.0,230.0,0.0,6.12024211883545,0.5,0.0,0.0,0.136082768440247,13.4320983886719,16.2881202697754,0.0,0.368390560150146,5.76000022888184,0.0,6.0,,3.48444437980652,512.039978027344,0.0,0.0,,,0.0481125228106976,0.110091738402843,0.669970214366913,0.0,0.16666667163372,,0.0,0.0,0.0,10.0,1.0,2.0,0.0,24.0,33.9744453430176,0.0,5.28649950027466,22.5676593780518,0.0,0.0,1132.21166992188,0.0,34.1353187561035,0.0,1292.93566894531,0.0,12.4138488769531,33.7994995117188,0.0
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.288675129413605,393.732330322266,4.80806064605713,7.66418409347534,2.0,0.0,339.317077636719,3.38962864875793,0.0,278.776824951172,0.0,2.10095357894897,0.0,0.0,0.0,0.0,1.24950933456421,6.0,0.0,0.901047587394714,7.15088891983032,0.144337564706802,0.27629292011261,4.32544469833374,0.0,0.153093114495277,1.0,0.102062076330185,0.125,0.144337564706802,0.174230858683586,0.0,3.65134453773499,1.0,0.0,2.74578189849854,0.0,0.5,1.61833775043488,4.32192802429199,0.0,0.0,0.872890949249268,0.571114242076874,0.0,0.239276692271233,0.0,0.125,36.0,0.0,0.119859524071217,0.0,0.0,-0.0240960605442524,17.0699996948242,1.0,0.40824830532074,-0.0320906601846218,0.0,0.433012694120407,0.0,-0.00358918169513345,0.0,0.0,0.0,0.0,0.492799282073975,0.0,-0.000155325047671795,0.0,149.0,0.0,0.0,0.0,0.0,0.0,105.0,0.0,6.12046384811401,0.5,0.0,0.0,0.0,10.0,3.30192732810974,0.0,0.0,7.11111116409302,0.0,0.0,0.0,7.0,639.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.89370346069336,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,8.0,10.7744693756104,0.0,0.0,9.33209228515625,0.0,0.0,418.973693847656,0.0,9.66418361663818,2.0,403.010223388672,0.0,7.81999111175537,8.66418361663818,0.0
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,6.00155115127563,5601.2978515625,23.2954025268555,117.581680297852,5.0,0.609789371490479,6115.05078125,23.3534145355225,1.11297833919525,6469.96630859375,0.0,17.3066139221191,0.131445854902267,0.0,0.0,0.0,15.0360908508301,5.0,0.0,9.16255855560303,29.2009086608887,4.62308788299561,7.75274085998535,17.0175914764404,1.42467141151428,6.98407697677612,0.583333313465118,2.96679353713989,1.04443967342377,4.48212814331055,7.70030403137207,0.260422736406326,10.0068845748901,2.0,0.0,14.4987983703613,0.368632912635803,9.04870414733887,9.67719078063965,6.64385604858398,0.0364788621664047,3.68286108970642,7.09108352661133,4.05721950531006,0.0,2.88252711296082,1.26253235340118,1.51149070262909,266.0,0.0,1.57714867591858,0.0,0.0,-0.595368981361389,52.5999984741211,2.0,10.4166202545166,-0.0931890979409218,0.0,19.2524585723877,0.20412415266037,-0.405393540859222,4.0,0.0,0.0,0.0,24.3240127563477,0.492799282073975,0.444290906190872,3.0,9479.0,0.246399641036987,0.0,0.0,10.0,0.0,1539.0,0.0,20.6013145446777,0.368421047925949,0.0,0.117851130664349,0.515291273593903,42.7376289367676,26.9369201660156,0.269225835800171,0.922935426235199,17.6399993896484,10.2827682495117,0.0,0.0,11.2753019332886,8786.1396484375,0.116153903305531,0.0,5.0,0.0,0.216755107045174,0.337295293807983,0.830739080905914,10.0,3.47503423690796,0.0,5.69205045700073,0.0,0.0,10.0,16.0,6.0,0.0,85.0,60.4280853271484,0.0,10.5487842559814,59.1438407897949,9.7392635345459,2.0,3426.56909179688,1.0,91.0571899414062,5.0,4018.89721679688,0.0,37.0703392028809,99.3896560668945,0.0
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,5.0,1452.37145996094,6.5,0.0,4.0,1.0,865.379821777344,9.0,4.5,0.0,0.0,4.5,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.1977872848511,7.94174385070801,0.0,6.34889364242554,0.0,2.54448986053467,999.0009765625,4.78086137771606,4.76220293421648e-06,0.0,0.0,0.952538251876831,0.0,0.0,0.0,8.67601680755615,3.6535382270813,0.0,4.16231918334961,5.08746290206909,2.2433910369873,0.000425463658757508,0.0,0.0,0.0,0.0,6.00000021222513e-06,0.0,76.0,0.0,0.426843076944351,0.0,0.0,-0.146236464381218,40.4599990844727,0.0,9.0,-0.164087653160095,0.0,3.0,0.0,0.096902571618557,4.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,80000000000.0,0.0,0.0,0.0,0.0,0.0,-2064771072.0,0.0,0.0,0.999000012874603,0.0,0.0,0.0,22.2040824890137,0.0,0.0,0.0,6.25,0.0,0.0,0.0,9.67901229858398,628.090026855469,0.0,0.0,0.0,6.0,0.0,0.0,,0.0,9.99999971718069e-10,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,18.0,65.5999298095703,0.0,0.0,26.3746089935303,0.0,0.0,1027.05688476562,0.0,83.9794998168945,6.0,1098.83435058594,0.0,14.0,59.0127639770508,0.0
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,1.12888205051422,1341.6640625,8.16470336914062,24.8255977630615,0.0,0.0,1241.10119628906,7.3140082359314,0.20412415266037,951.216979980469,0.0,5.59568738937378,0.0,,0.0,0.0,4.39962244033813,0.0,0.0,3.56419587135315,9.424654006958,0.648405492305756,2.04442381858826,5.21266746520996,0.0,0.692980468273163,0.800000011920929,0.417766720056534,0.0,1.28978502750397,0.735280394554138,0.0,0.0,0.0,0.0,3.71725249290466,0.0259728021919727,0.0,2.35537528991699,5.08746290206909,0.0,0.0,1.44989538192749,0.97539508342743,4.0,0.408461213111877,0.0,0.200819447636604,84.0,0.0,0.209698066115379,,,-0.0465331822633743,43.3699989318848,,2.23192000389099,-0.0668845921754837,0.0,3.14892601966858,0.0,-0.0452144332230091,0.0,0.0,,0.0,4.09240627288818,0.0,0.0533210411667824,0.0,538.0,0.0,0.0,,0.0,0.0,255.0,0.0,8.5731258392334,0.444444447755814,0.0,0.0,0.16666667163372,13.4320983886719,11.7915306091309,0.0,0.249296993017197,6.25,0.0,8.0,,3.72889423370361,404.049987792969,0.0,,,,0.0555555559694767,0.0666000992059708,0.868154108524323,0.0,0.5,,0.5,0.0,0.0,12.0,0.0,,0.0,23.0,27.3961486816406,0.0,2.10257887840271,21.8890380859375,0.0,0.0,911.908203125,0.0,31.0028667449951,0.0,1031.66455078125,0.0,12.2507123947144,30.4460468292236,0.0
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.288675129413605,231.756607055664,3.30806040763855,3.33209204673767,1.0,0.0,171.465881347656,2.30209517478943,0.0,91.2363204956055,0.0,1.47839784622192,0.0,0.0,0.0,1.0,0.696923434734344,2.0,0.0,0.20412415266037,4.7232346534729,0.149071201682091,0.0,2.61513566970825,0.0,0.127240225672722,0.666666686534882,0.105409257113934,0.200000002980232,0.0,0.0527046285569668,0.0,2.80396580696106,0.0,0.0,1.5917249917984,0.0,0.81649661064148,0.856517195701599,3.80735492706299,0.0,0.0,0.413617253303528,0.117851130664349,0.0,0.0,0.0,0.0,24.0,0.0,0.0797122344374657,0.0,0.0,-0.0302930995821953,20.2299995422363,0.0,0.492799282073975,-0.00931228045374155,0.0,0.40824830532074,0.0,-0.000220820147660561,0.0,0.0,0.0,0.0,0.20412415266037,0.0,-2.96745365631068e-05,0.0,50.0,0.0,0.0,0.0,1.0,0.0,45.0,0.0,1.65096366405487,0.400000005960464,0.0,0.0,0.0,7.0,2.38110160827637,0.0,0.0,4.16666650772095,0.0,0.0,0.0,3.83999991416931,282.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.924959719181061,1.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,1.0,0.0,5.0,7.77446889877319,0.0,0.0,6.33209180831909,0.0,1.0,262.653900146484,0.0,6.66418409347534,1.0,245.887252807617,0.0,5.69867038726807,5.66418409347534,0.0
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,1.04875481128693,1345.72985839844,5.03658103942871,50.1002349853516,0.0,0.0,1222.97680664062,4.76762008666992,0.494387745857239,548.621520996094,0.0,4.19739627838135,0.0,0.0,0.0,0.0,2.53098058700562,0.0,0.0,1.52339267730713,8.61668109893799,1.91557288169861,0.753461480140686,4.28194713592529,0.0,2.25116658210754,0.666666686534882,0.678756296634674,0.0,0.181443691253662,2.70375323295593,0.0,0.0,0.0,0.0,3.48528957366943,0.304461508989334,0.0,2.99183368682861,4.45943164825439,0.0,0.0,1.46068716049194,0.712728679180145,5.0,0.30645540356636,0.0,0.0718736127018929,54.0,0.0,0.240552440285683,0.0,0.0,-0.0794284120202065,12.8900003433228,0.0,2.88704609870911,-0.0548325553536415,0.0,3.69016051292419,0.0,-0.0143004897981882,0.0,0.0,0.0,0.0,5.03910875320435,0.0,0.00198118202388287,0.0,140.0,0.0,0.0,0.0,0.0,0.0,89.0,0.0,0.0,0.400000005960464,1.0,0.0,0.0453609228134155,9.09090900421143,0.0,0.0,0.226804599165916,3.1640625,0.0,0.0,0.0,1.60000002384186,11.0600004196167,0.0,0.0,0.0,5.0,0.0139754246920347,0.0792332142591476,0.540101170539856,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,17.0,49.923755645752,0.0,6.08364343643188,21.0910568237305,0.0,2.0,876.019409179688,0.0,36.8308143615723,0.0,995.768615722656,0.0,8.59385776519775,68.5156402587891,0.0
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,544.780700683594,6.41421365737915,9.16618537902832,1.0,0.0,494.304351806641,4.1819806098938,0.0,440.006530761719,0.0,2.70710682868958,0.0,0.0,0.0,0.0,1.73743689060211,11.0,0.0,1.10355341434479,9.35552501678467,0.0,0.691941738128662,6.11535501480103,0.0,0.0,1.0,0.0,0.0,0.426776707172394,0.0,0.0,2.24067330360413,0.0,0.0,3.97065567970276,0.0,0.0,2.55767750740051,4.70043992996216,0.0,0.0,1.63177442550659,1.02883875370026,0.0,0.639110505580902,0.0,0.389419376850128,46.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,364.0,0.0,0.0,0.0,0.0,0.0,216.0,0.0,17.1586456298828,0.5,0.0,0.0,0.0,13.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,12.0,1365.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.846763730049133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,10.0,13.3599882125854,0.0,0.0,12.1661853790283,0.0,0.0,614.430541992188,1.0,11.1661853790283,2.0,587.484558105469,0.0,9.7781744003296,10.1661853790283,0.0
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.873773455619812,909.876647949219,5.14706563949585,19.7637214660645,1.0,0.0,799.546203613281,4.57158422470093,0.284517794847488,404.024444580078,0.0,3.71862435340881,0.0,,0.0,0.0,2.52238631248474,0.0,0.0,1.8050400018692,7.27794933319092,0.968455731868744,0.862070739269257,3.62457323074341,0.0,0.841096341609955,1.0,0.450802117586136,0.0,0.228962242603302,0.9914710521698,0.0,0.577350258827209,0.0,0.0,2.75256586074829,0.122357375919819,1.20855021476746,1.94393134117126,4.45943164825439,0.0,0.0,0.993140041828156,0.633584558963776,4.0,0.263694375753403,0.0,0.0643035173416138,52.0,0.0,0.27363920211792,,,-0.101181469857693,29.4599990844727,,2.09372901916504,-0.0620768368244171,0.0,2.48133158683777,0.0,0.0183037575334311,0.0,0.0,,0.0,3.43489599227905,0.0,-0.0308779813349247,0.0,148.0,0.0,0.0,,0.0,0.0,97.0,0.0,0.333333343267441,0.5,0.0,0.0,0.0555555559694767,9.09090900421143,5.65685415267944,0.0,0.205950379371643,3.59999990463257,0.0,2.0,,1.9753086566925,179.039993286133,0.0,0.0,,,0.020833333954215,0.0650676786899567,0.932828068733215,0.0,0.0,,0.333333343267441,0.0,0.0,6.0,0.0,,0.0,15.0,27.9744453430176,0.0,3.30192732810974,15.8997507095337,0.0,0.0,626.899536132812,0.0,24.1353168487549,0.0,697.917297363281,0.0,8.43072128295898,32.6225395202637,0.0
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.569035589694977,401.39501953125,5.180739402771,7.99627590179443,2.0,0.0,343.291046142578,4.07063627243042,0.235702261328697,251.399200439453,0.0,2.65109062194824,0.0,0.0,0.0,1.0,1.22642290592194,3.0,0.0,0.742211937904358,7.05317211151123,0.244929805397987,0.429716378450394,3.58493375778198,0.333333343267441,0.122160486876965,1.0,0.218443363904953,0.595275402069092,0.278838753700256,0.100987620651722,0.0,2.27727842330933,2.0,0.0,2.11317276954651,0.0294627826660872,2.55426740646362,1.01341319084167,4.45943164825439,0.0,0.0,0.460827320814133,0.21334744989872,0.0,0.0917870253324509,0.0,0.0519075803458691,42.0,0.0,0.452416032552719,0.0,0.0,-0.276787459850311,35.5299987792969,1.0,1.20710682868958,0.0146207818761468,0.0,0.617851138114929,0.0,0.125734999775887,0.0,0.0,0.0,1.0,0.603553414344788,0.0,-0.169114828109741,0.0,194.0,0.0,0.0,0.0,0.0,0.0,124.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0,11.0,1.66881787776947,0.0,0.0,6.69421482086182,0.0,0.0,0.0,6.40000009536743,466.029998779297,0.0,0.0,2.0,0.0,0.0,0.0,0.921782612800598,0.0,0.0,0.0,0.63245552778244,0.0,0.0,0.0,0.0,0.0,0.0,10.0,13.3234071731567,0.0,1.0,11.6604595184326,0.0,2.0,392.719024658203,0.0,13.434928894043,5.0,383.820404052734,0.0,8.69023418426514,12.434928894043,0.0
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,1.93161869049072,2093.296875,5.41051912307739,30.6069774627686,3.0,0.246399641036987,1635.01611328125,5.93211507797241,1.57189702987671,387.035797119141,0.0,5.80195760726929,0.582085311412811,0.0,0.0,0.0,4.22515392303467,2.0,0.0,2.56346344947815,9.44112300872803,5.27369070053101,1.39059114456177,5.51050281524658,0.0,8.7316255569458,0.333333343267441,1.89839553833008,1.14471423625946,0.55156683921814,11.5798082351685,0.232725918292999,2.13982629776001,1.0,0.0,5.95148086547852,1.35089671611786,3.43414282798767,5.50599527359009,4.58496236801147,0.495471209287643,4.24264049530029,4.40672397613525,2.56693148612976,0.0,1.38414108753204,1.0,0.509052932262421,72.0,0.0,0.156807482242584,0.0,0.0,-0.028880937024951,17.0699996948242,1.0,5.8305549621582,-0.0642595514655113,0.0,9.18038749694824,0.0,0.0177376549690962,2.0,0.0,1.0,0.0,12.0092830657959,0.0,-0.00300090503878891,1.0,156.0,0.120281308889389,0.0,0.0,0.0,0.0,87.0,2.0,1.0,0.25,0.0,0.0,0.656556189060211,8.59171581268311,2.94168281555176,0.0,1.70795953273773,2.07939505577087,2.37841415405273,0.0,0.0,0.734693884849548,652.02001953125,0.113835453987122,0.0,0.0,0.0,0.618691682815552,1.62499225139618,0.593759596347809,2.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,23.0,56.0325584411621,0.0,2.38110160827637,18.9847679138184,3.77976322174072,0.0,1020.95574951172,0.0,34.9695358276367,3.0,1272.05615234375,0.0,9.14626407623291,49.1483688354492,0.0
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.20412415266037,485.792266845703,3.9318516254425,14.3053512573242,0.0,0.0,362.769256591797,2.91228413581848,0.0,144.529846191406,0.0,2.30209517478943,0.0,0.0,0.0,0.0,1.59538793563843,5.0,0.0,1.10517168045044,6.48509359359741,0.398121684789658,0.348461717367172,4.22960424423218,0.0,0.504103541374207,0.666666686534882,0.117851130664349,0.0,0.144337564706802,0.398121684789658,0.0,0.0,0.0,0.0,2.79036498069763,0.0,0.0,2.16826391220093,4.0,0.0,0.0,1.43975079059601,0.96167778968811,0.0,0.399506777524948,0.0,0.163663417100906,34.0,0.0,0.201386258006096,0.0,0.0,-0.0879903137683868,9.22999954223633,0.0,0.492799282073975,-0.0628165900707245,0.0,0.594861328601837,0.0,0.0685847923159599,0.0,0.0,1.0,0.0,0.492799282073975,0.0,-0.0143641354516149,0.0,64.0,0.0,0.0,0.0,0.0,0.0,60.0,0.0,5.08567523956299,0.400000005960464,0.0,0.0,0.102062076330185,6.125,3.04182171821594,0.0,0.0721687823534012,3.11111116409302,0.0,0.0,0.0,1.79999995231628,305.019989013672,0.0,0.0,1.0,0.0,0.0589255653321743,0.0416666679084301,0.570269167423248,1.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,7.0,52.0325584411621,0.0,0.0,14.3168592453003,0.0,0.0,427.403930664062,0.0,15.6489515304565,2.0,438.240386962891,0.0,5.81999111175537,20.8467426300049,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.577350258827209,68.8070449829102,1.73205077648163,0.0,2.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,3.02456378936768,0.0,0.0,1.15262603759766,0.0,0.0,1.0,0.258198887109756,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.963611364364624,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0596734099090099,0.0,0.0,-0.0337235257029533,29.2600002288818,0.0,0.0,0.0038868214469403,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.5,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,,109.019996643066,0.0,1.0,0.0,0.0,0.0,0.0,0.944438815116882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.71997594833374,0.0,0.0,3.69235849380493,0.0,0.0,103.269302368164,1.0,3.33237051963806,0.0,84.2656784057617,0.0,3.5773503780365,0.0,0.0
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,1.19481432437897,819.947021484375,5.16583204269409,9.66418361663818,1.0,0.20412415266037,696.141662597656,4.67706823348999,0.348461717367172,403.102691650391,0.0,3.62157440185547,0.102062076330185,,0.0,0.0,2.17273831367493,0.0,0.0,1.51341998577118,6.41131544113159,0.765472948551178,0.637136876583099,3.42296552658081,0.0,0.707322776317596,1.0,0.487841844558716,0.333333343267441,0.378354996442795,0.567142248153687,0.0559016987681389,3.42215824127197,0.0,1.0,2.58257651329041,0.0975683629512787,0.81649661064148,1.61695730686188,4.45943164825439,0.0186339002102613,1.41421353816986,0.846021771430969,0.483488887548447,1.0,0.168031319975853,0.0,0.0784944146871567,52.0,0.0,0.0841167643666267,,,-0.0306191369891167,20.2299995422363,,2.34226155281067,-0.0113081112504005,0.0,2.63822722434998,0.0,1.08727454062318e-05,1.0,0.0,,0.0,2.54129409790039,0.0,-0.000138163653900847,2.0,150.0,0.0,,,0.0,0.0,99.0,0.0,6.94562911987305,0.5,,0.0,0.102062076330185,9.09090900421143,3.53277564048767,0.0,0.0510310381650925,3.59999990463257,2.62074136734009,5.0,,2.21453285217285,331.010009765625,0.0,,,,0.0320750139653683,0.0160375069826841,0.788513362407684,0.0,0.0,,0.0,1.0,0.0,0.0,5.0,,1.0,14.0,11.7744693756104,1.0,0.0,11.3320922851562,1.0,0.0,574.026794433594,0.0,15.9962759017944,1.0,633.110595703125,,8.31999111175537,14.9962759017944,0.0
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.577350258827209,630.467590332031,7.70190715789795,16.6567363739014,2.0,0.0,587.832824707031,5.77925729751587,0.0,540.671936035156,0.0,3.75321888923645,0.0,0.0,0.0,0.0,2.34330940246582,8.0,0.0,1.63796746730804,10.2898473739624,0.16666667163372,1.03950572013855,6.01516723632812,0.200000002980232,0.159517794847488,0.857142865657806,0.117851130664349,0.0769230797886848,0.47052201628685,0.146816805005074,0.0,3.26492476463318,2.0,0.0,3.64804720878601,0.0,0.63245552778244,2.05512952804565,5.0,0.0,0.0,1.00914525985718,0.562889397144318,0.0,0.343113034963608,0.0,0.160336509346962,62.0,0.0,0.541708528995514,0.0,0.0,-0.319130003452301,52.5999984741211,2.0,0.81649661064148,0.159650325775146,0.0,0.813052535057068,0.0,-0.0796636641025543,0.0,0.0,0.0,0.0,0.977283895015717,0.0,-0.28446838259697,0.0,590.0,0.0,0.0,0.0,0.0,0.0,288.0,0.0,6.99169063568115,0.461538463830948,0.0,0.0,0.0,16.0,5.05460739135742,0.0,0.0,11.484375,0.0,0.0,0.0,11.324444770813,1129.0400390625,0.0,0.0,2.0,0.0,0.0,0.0,0.760926187038422,0.0,0.200000002980232,0.0,1.26491105556488,0.0,0.0,0.0,6.0,0.0,0.0,15.0,19.0978755950928,0.0,0.333333343267441,16.9925518035889,0.0,2.0,617.683654785156,0.0,19.5414905548096,4.0,611.20849609375,0.0,12.2257680892944,17.6567363739014,0.0
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.61237245798111,1089.708984375,7.38134145736694,14.3283681869507,0.0,0.0,954.265075683594,6.0347375869751,0.0,682.738464355469,0.0,4.93508815765381,0.0,,0.0,0.0,3.76968121528625,0.0,0.0,3.02161502838135,8.08999919891357,0.375571042299271,1.68752896785736,4.66467666625977,0.0,0.420131891965866,1.0,0.232307806611061,0.0,1.10703253746033,0.419675916433334,0.0,0.0,0.0,0.0,3.10200142860413,0.0,0.0,1.99508988857269,4.90689039230347,0.0,0.0,1.23905575275421,0.808323621749878,3.0,0.311632305383682,0.0,0.165967792272568,72.0,0.0,0.254161566495895,,,-0.10690625756979,26.2999992370605,,1.30585181713104,-0.025341933593154,0.0,1.79898548126221,0.0,0.018451664596796,0.0,0.0,,1.0,2.14255714416504,0.0,-5.7871326134773e-05,0.0,408.0,0.0,,,1.0,0.0,240.0,0.0,13.1246004104614,0.5,,0.0,0.185395404696465,11.484375,11.2071380615234,0.0,0.19001992046833,5.91499996185303,0.0,9.0,,3.5,466.019989013672,0.0,,,,0.0598527938127518,0.0404723063111305,0.855851531028748,0.0,0.0,,0.16666667163372,0.0,0.0,11.0,0.0,,0.0,18.0,16.5489387512207,0.0,0.965489387512207,16.9962768554688,0.0,1.0,782.235107421875,0.0,21.6604595184326,0.0,869.837524414062,0.0,10.5102252960205,19.9925518035889,0.0
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.40824830532074,397.980804443359,5.27005577087402,7.66418409347534,1.0,0.0,334.842498779297,3.95028901100159,0.0,282.629791259766,0.0,2.13502788543701,0.0,0.0,0.0,0.0,1.33291590213776,7.0,0.0,0.817513883113861,7.30520915985107,0.0456435456871986,0.489681273698807,4.48839092254639,0.0,0.0322748608887196,0.800000011920929,0.0645497217774391,0.0,0.283756941556931,0.0228217728435993,0.0,2.07099652290344,1.0,0.0,2.91150546073914,0.0,0.125,1.74419558048248,4.45943164825439,0.0,0.0,1.05655586719513,0.622097790241241,0.0,0.351501196622849,0.0,0.186048895120621,40.0,0.0,0.191857397556305,0.0,0.0,-0.0930832847952843,37.2999992370605,1.0,0.288675129413605,0.00166334968525916,0.0,0.20412415266037,0.0,-0.00427390495315194,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000228688033530489,0.0,212.0,0.0,0.0,0.0,0.0,0.0,139.0,0.0,9.33325862884521,0.444444447755814,0.0,0.0,0.0,11.0,2.07099652290344,0.0,0.0,8.10000038146973,0.0,0.0,0.0,10.0,674.02001953125,0.0,0.0,0.0,0.0,0.0,0.0,0.988197445869446,0.0,0.5,0.0,0.0,0.0,0.0,0.0,7.0,1.0,0.0,8.0,12.5489377975464,0.0,0.0,10.6641836166382,0.0,1.0,436.058807373047,0.0,11.4386529922485,1.0,418.575042724609,0.0,8.52709770202637,8.66418361663818,0.0
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.288675129413605,356.160491943359,3.3938467502594,1.0,1.0,0.0,213.625366210938,2.74318218231201,0.0,36.9691848754883,0.0,1.89384686946869,0.0,0.0,0.0,0.0,1.30671286582947,3.0,0.0,0.901047587394714,4.69867038726807,0.246399641036987,0.20412415266037,2.83493375778198,0.0,0.246399641036987,0.333333343267441,0.20412415266037,0.0,0.0,0.20412415266037,0.0,1.04004192352295,0.0,0.0,2.05929589271545,0.0,1.0,1.24509978294373,3.80735492706299,0.0,0.0,0.797693967819214,0.48041707277298,0.0,0.102062076330185,0.0,0.0,30.0,0.0,0.136016860604286,0.0,0.0,-0.0657647103071213,24.0599994659424,0.0,0.40824830532074,-0.0698919892311096,0.333333343267441,0.433012694120407,0.0,0.0654624551534653,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.00218581408262253,0.0,42.0,0.0,0.0,0.0,0.0,2.0,45.0,0.0,1.65096366405487,0.25,0.0,0.0,0.102062076330185,5.14285707473755,1.65096366405487,0.0,0.102062076330185,2.34375,0.0,0.0,0.0,1.5,319.019989013672,0.0,0.0,0.0,0.0,0.0510310381650925,0.0510310381650925,0.392229288816452,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,5.0,7.71997594833374,0.0,0.0,7.66474103927612,0.0,0.0,311.625305175781,0.0,8.83092594146729,4.0,321.555725097656,0.0,5.11288404464722,5.52617311477661,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.492799282073975,466.898284912109,4.3256983757019,4.66418409347534,1.0,0.0,352.550903320312,3.53414583206177,0.0,137.953765869141,0.0,2.7127788066864,0.0,,0.0,0.0,1.73736357688904,0.0,0.0,1.37377345561981,5.16486310958862,0.232675105333328,0.686886727809906,2.65734648704529,0.0,0.208409935235977,1.0,0.142576977610588,0.0,0.117851130664349,0.169471442699432,0.0,1.15470051765442,0.0,0.0,1.69802534580231,0.0,0.63245552778244,1.0724231004715,4.16992521286011,0.0,0.0,0.58222097158432,0.347453951835632,2.0,0.117238402366638,0.0,0.0226804614067078,40.0,,0.205934926867485,,,-0.100861392915249,29.4599990844727,,0.901047587394714,0.0023791769053787,0.0,0.937443673610687,0.0,-0.00613918621093035,0.0,0.0,,0.0,1.06903564929962,0.0,-0.0500536113977432,0.0,90.0,0.0,,,0.0,,77.0,0.0,3.30192732810974,0.5,,0.0,0.0833333358168602,7.11111116409302,5.65685415267944,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,2.0,217.020004272461,0.0,,,,0.0277777779847383,0.0237628296017647,0.817613482475281,0.0,0.0,,0.200000002980232,0.0,0.0,6.0,0.0,,0.0,9.0,10.5489377975464,0.0,0.333333343267441,9.99627590179443,0.0,0.0,366.640869140625,,12.3283681869507,0.0,391.148651123047,,6.69023466110229,10.3283681869507,0.0
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.469416111707687,1294.48803710938,7.41501474380493,19.660737991333,0.0,0.0,1241.92736816406,5.86828327178955,0.136082768440247,989.300842285156,0.0,4.98206186294556,0.0,,0.0,0.0,4.17620515823364,0.0,0.0,3.17931270599365,8.20631504058838,0.508158028125763,1.574538230896,4.76248216629028,0.0,0.688711643218994,1.0,0.213620916008949,0.0,1.08278274536133,0.725045442581177,0.0,0.0,0.0,0.0,3.14650988578796,0.0430331490933895,0.0,2.17413783073425,4.90689039230347,0.0,0.0,1.44797933101654,0.912133514881134,2.0,0.354088693857193,0.0,0.199995040893555,72.0,0.0,0.194485813379288,,,-0.144476518034935,20.3099994659424,,1.42053985595703,0.0687392055988312,0.0,2.54259777069092,0.0,-0.00953247118741274,0.0,0.0,,0.0,3.22885179519653,0.0,-0.0109715899452567,0.0,364.0,0.0,0.0,,1.0,0.0,194.0,0.0,16.6514511108398,0.5,0.0,0.0,0.20412415266037,11.484375,9.06131935119629,0.0,0.117851130664349,5.91499996185303,0.0,10.0,,2.98224854469299,519.02001953125,0.0,,,,0.0641500279307365,0.0286887660622597,0.76191908121109,0.0,0.0,,0.0,0.0,0.0,12.0,0.0,,0.0,20.0,16.1344566345215,0.0,0.5,16.8306484222412,0.0,0.0,891.723876953125,0.0,21.2182064056396,0.0,1008.93151855469,0.0,10.5102252960205,21.3289241790771,0.0
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.20412415266037,438.845947265625,4.43185186386108,5.99627590179443,0.0,0.0,332.861877441406,3.29271101951599,0.0,168.480224609375,0.0,2.42166829109192,0.0,0.0,0.0,0.0,1.88406312465668,6.0,0.0,1.30929589271545,5.54531621932983,0.335410207509995,0.492799282073975,3.34226131439209,0.0,0.378457903862,1.0,0.15811388194561,0.0,0.246399641036987,0.264359831809998,0.0,0.0,0.0,0.0,2.17761993408203,0.0,0.0,1.51993262767792,4.16992521286011,0.0,0.0,0.966191947460175,0.556435465812683,0.0,0.169924274086952,0.0,0.0745110586285591,38.0,0.0,0.366603791713715,0.0,0.0,-0.185292974114418,32.7000007629395,0.0,0.433012694120407,-0.176175087690353,0.0,0.654647946357727,0.0,0.261632174253464,0.0,0.0,0.0,0.0,0.637136876583099,0.0,-0.0204705260694027,0.0,94.0,0.0,0.0,0.0,0.0,0.0,81.0,0.0,6.67872285842896,0.5,0.0,0.0,0.102062076330185,7.11111116409302,0.0,0.0,0.0721687823534012,3.92000007629395,0.0,0.0,0.0,2.38016533851624,412.029998779297,0.0,1.0,1.0,0.0,0.0456435456871986,0.0322748608887196,0.868025302886963,0.0,0.0,0.0,0.16666667163372,0.0,0.0,0.0,0.0,1.0,0.0,8.0,10.9089260101318,0.0,0.0,10.4948320388794,0.0,0.0,370.242767333984,0.0,11.4948320388794,6.0,389.223419189453,0.0,6.52709770202637,9.10693168640137,0.0
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,93.8138122558594,2.41421365737915,1.0,2.0,0.0,57.7439041137695,1.35355341434479,0.0,23.8931541442871,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,2.0,0.0,0.0,3.91421365737915,0.0,0.0,2.12132024765015,0.0,0.0,1.0,0.0,0.25,0.0,0.0,0.0,2.30940103530884,0.0,0.0,0.95710676908493,0.0,0.0,0.5,3.32192802429199,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0641189962625504,0.0,0.0,-0.035101056098938,12.0299997329712,0.0,0.0,-0.000969520420767367,0.0,0.0,0.0,0.00359972799196839,0.0,0.0,0.0,0.0,0.0,0.0,0.000411349086789414,0.0,20.0,0.0,0.0,0.0,0.0,1.0,24.0,0.0,0.5,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,205.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.97301059961319,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,5.35998821258545,0.0,0.0,4.33237028121948,0.0,0.0,153.893508911133,0.0,3.33237051963806,4.0,128.948272705078,0.0,4.12132024765015,2.0,0.0
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.40824830532074,121.043785095215,2.27005553245544,0.0,1.0,0.0,48.7888107299805,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.8655641078949,0.207019671797752,0.0,2.04558110237122,0.0,0.0,0.5,0.182574182748795,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.31193137168884,0.0,1.0,0.66992974281311,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.133770808577538,0.0,0.0,-0.0292726382613182,20.2299995422363,0.0,0.40824830532074,-0.066565178334713,0.0,0.0,0.0,0.0289524141699076,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,101.019996643066,0.0,0.0,0.0,1.0,0.0,0.0,0.808569371700287,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,2.0,13.4872226715088,0.0,0.0,6.28382921218872,0.0,0.0,160.477310180664,0.0,6.61592149734497,2.0,141.305999755859,0.0,4.28445720672607,6.88372325897217,0.0
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.70412415266037,945.39111328125,6.23638200759888,11.4982776641846,2.0,0.0,846.998413085938,5.16705083847046,0.16666667163372,567.505798339844,0.0,3.80014634132385,0.0,,0.0,0.0,2.6363730430603,0.0,0.0,1.98319828510284,7.89691400527954,0.660003066062927,1.29445862770081,4.13044548034668,0.0,0.572937726974487,0.800000011920929,0.394367456436157,0.5,0.737459361553192,0.492405652999878,0.0,2.99836802482605,0.0,0.0,2.9811589717865,0.0745356008410454,1.26491105556488,1.77672851085663,4.70043992996216,0.0,0.0,1.03397011756897,0.622426211833954,2.0,0.344237178564072,0.0,0.163856789469719,58.0,0.0,0.2192153185606,,,-0.110812060534954,20.3099994659424,,1.47345280647278,-0.00191934884060174,0.0,1.59906888008118,0.0,0.00298407627269626,0.0,0.0,,1.0,1.68517112731934,0.0,0.00192814017646015,0.0,280.0,0.0,,,3.0,,173.0,0.0,8.56995296478271,0.444444447755814,,0.0,0.0833333358168602,11.0769233703613,7.17834424972534,0.0,0.107038088142872,5.671875,0.0,4.0,,3.70370364189148,520.02001953125,0.0,,,,0.0277777779847383,0.0284601077437401,0.66597706079483,0.0,0.0,,0.0,0.0,0.0,7.0,0.0,,0.0,15.0,14.1344566345215,0.0,0.333333343267441,13.8306474685669,0.0,1.0,708.262084960938,0.0,16.6644630432129,0.0,767.863159179688,,9.6817979812622,15.6644620895386,0.0
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,341.943817138672,4.91421365737915,6.16618537902832,1.0,0.0,293.960388183594,3.12132024765015,0.0,242.073608398438,0.0,1.95710682868958,0.0,0.0,0.0,0.0,1.20710682868958,7.0,0.0,0.728553414344788,6.8969612121582,0.0,0.426776707172394,4.28426694869995,0.0,0.0,0.800000011920929,0.0,0.0,0.239276692271233,0.0,0.0,2.12520051002502,0.0,0.0,2.67588090896606,0.0,0.0,1.64213347434998,4.32192802429199,0.0,0.0,0.984387040138245,0.571066737174988,0.0,0.315416812896729,0.0,0.160533368587494,34.0,0.0,0.09846381098032,0.0,0.0,-0.0162158533930779,23.7900009155273,0.0,0.0,-0.0282709784805775,0.0,0.0,0.0,-0.00442190608009696,0.0,0.0,0.0,0.0,0.0,0.0,-0.00031278096139431,0.0,165.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,11.2405834197998,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,586.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.999926269054413,0.0,0.0,0.0,0.0,0.0,0.0,0.0,7.0,0.0,1.0,7.0,10.3599882125854,1.0,0.0,9.16618537902832,0.0,0.0,402.924194335938,0.0,8.16618537902832,1.0,380.191986083984,1.0,7.65685415267944,7.16618537902832,0.0
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.471404522657394,633.143127441406,3.80453038215637,5.90347480773926,0.0,0.0,441.573120117188,3.23902487754822,0.16666667163372,93.9672698974609,0.0,2.54033637046814,0.0,0.0,0.0,0.0,1.50166130065918,4.0,0.0,1.02437734603882,6.25091457366943,1.36202049255371,0.333333343267441,3.9591372013092,0.0,1.23035514354706,0.333333343267441,0.534522473812103,0.0,0.0833333358168602,1.36202049255371,0.0,0.0,0.0,0.0,3.4376106262207,0.214285716414452,0.0,2.77599596977234,4.0,0.0,0.0,1.60095417499542,1.09458804130554,0.0,0.377964466810226,0.0,0.107142858207226,36.0,0.0,0.0880997404456139,0.0,0.0,-0.0181152038276196,0.0,0.0,1.13807117938995,-0.0434028655290604,0.0,1.04044008255005,0.0,0.0181152038276196,0.0,0.0,0.0,0.0,1.13807117938995,0.0,-0.000647004751954228,0.0,60.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,3.96540641784668,0.25,0.0,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,0.0,0.0,1.48760330677032,268.019989013672,0.0,0.0,0.0,2.0,0.0833333358168602,0.188982233405113,0.372711688280106,2.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,8.0,23.4255065917969,0.0,1.0,11.9034748077393,0.0,0.0,498.044982910156,0.0,17.8069496154785,0.0,534.559753417969,0.0,5.98312759399414,23.519702911377,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.901047587394714,645.596069335938,5.18154048919678,9.16246128082275,1.0,0.0,511.763366699219,4.75544691085815,0.0,331.091003417969,0.0,2.94016623497009,0.0,,0.0,0.0,2.23148417472839,0.0,0.0,1.74555850028992,6.15104198455811,0.259400397539139,0.788991153240204,3.21579432487488,0.0,0.290459334850311,0.75,0.249071195721626,0.0,0.532657027244568,0.271665543317795,0.0,0.894427180290222,1.0,0.0,2.17541480064392,0.0,1.14471423625946,1.14061212539673,4.45943164825439,0.0,0.0,0.71400249004364,0.431203037500381,2.0,0.141808107495308,0.0,0.0676819086074829,50.0,,0.186470657587051,,,-0.090660572052002,52.8199996948242,,1.05047678947449,0.0124858040362597,0.0,1.38447082042694,0.0,-0.00854060240089893,,0.0,,0.0,1.6854807138443,0.0,-0.0379810817539692,0.0,166.0,0.0,,,0.0,,115.0,0.0,3.30192732810974,0.428571432828903,,0.0,0.0833333358168602,9.09090900421143,6.29469060897827,0.0,0.142258897423744,4.13265323638916,0.0,4.0,,3.26530623435974,290.029998779297,0.0,,,,0.0277777779847383,0.0248451996594667,0.879456639289856,0.0,0.142857149243355,,0.0,0.0,,6.0,0.0,,0.0,11.0,12.9089260101318,0.0,0.965489387512207,11.9965543746948,0.0,1.0,492.451721191406,,16.0482978820801,1.0,529.390014648438,,8.26758480072021,12.3286466598511,
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,233.209945678711,3.41421365737915,6.90347480773926,0.0,0.0,179.773147583008,2.06066012382507,0.0,125.920036315918,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.676776707172394,5.0,0.0,0.353553384542465,5.80332088470459,0.0,0.176776692271233,3.60356736183167,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.19455361366272,0.0,0.0,1.30178368091583,3.80735492706299,0.0,0.0,0.743723392486572,0.400891870260239,0.0,0.227284327149391,0.0,0.0,22.0,0.0,0.0881138369441032,0.0,0.0,-0.0356913544237614,0.0,0.0,0.0,-0.00647038081660867,0.0,0.0,0.0,0.00551068084314466,0.0,0.0,0.0,0.0,0.0,0.0,0.00952977873384953,0.0,56.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,5.67623996734619,0.5,0.0,0.0,0.0,7.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,6.0,214.020004272461,0.0,0.0,0.0,2.0,0.0,0.0,0.929753839969635,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,4.0,22.4255065917969,0.0,0.0,9.90347480773926,0.0,0.0,314.575714111328,0.0,8.90347480773926,2.0,283.869598388672,0.0,5.5355339050293,7.90347480773926,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.288675129413605,248.507400512695,2.80806040763855,2.95173740386963,0.0,0.0,153.106109619141,1.92166829109192,0.0,31.3406753540039,0.0,1.39384686946869,0.0,0.0,0.0,1.0,0.288675129413605,1.0,0.0,0.0,4.83670091629028,0.492027997970581,0.0,2.60626721382141,0.0,0.214285716414452,1.0,0.267261236906052,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,1.77518904209137,0.0,0.5,1.22607982158661,3.58496260643005,0.0,0.0,0.188982233405113,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0995632782578468,0.0,0.0,-0.0247477497905493,0.0,0.0,0.577350258827209,-0.0502453856170177,0.0,0.288675129413605,0.0,0.0247305855154991,0.0,0.0,0.0,0.0,0.0,0.0,0.000480911694467068,0.0,31.0,0.0,0.0,0.0,1.0,0.0,29.0,0.0,0.5,0.5,0.0,0.0,0.0,6.0,2.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,91.0199966430664,0.0,0.0,0.0,2.0,0.0,0.0,0.556036233901978,1.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,4.0,21.4255065917969,0.0,0.0,8.90347480773926,0.0,1.0,292.715423583984,0.0,10.8552122116089,1.0,272.423522949219,0.0,4.99156379699707,15.6162281036377,0.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.577350258827209,434.606781005859,3.78769373893738,4.28382921218872,0.0,0.0,286.771148681641,3.3650438785553,0.0,74.6244888305664,0.0,2.30453038215637,0.0,0.0,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,4.76037120819092,0.260291039943695,0.333333343267441,2.47171783447266,0.0,0.198185533285141,0.666666686534882,0.246717259287834,0.0,0.0,0.217172205448151,0.0,0.0,0.0,0.0,1.77105140686035,0.0,0.0,0.935352742671967,4.0,0.0,0.0,0.479801148176193,0.326788514852524,2.0,0.0680400133132935,0.0,0.0,36.0,0.0,0.166302517056465,0.0,0.0,-0.094686470925808,33.1199989318848,0.0,0.81649661064148,0.0145000005140901,0.0,0.760079681873322,0.0,0.020989254117012,0.0,0.0,0.0,0.0,1.13807117938995,0.0,-0.0455334596335888,0.0,62.0,0.0,0.0,0.0,0.0,0.0,58.0,0.0,1.65096366405487,0.400000005960464,1.0,0.0,0.0833333358168602,6.125,4.24264049530029,0.0,0.16666667163372,2.51999998092651,0.0,3.0,0.0,1.79999995231628,88.0299987792969,0.0,0.0,0.0,1.0,0.0215165745466948,0.0340200066566467,0.578344643115997,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,0.0,7.0,16.8472099304199,0.0,0.333333343267441,10.6161994934082,0.0,2.0,349.575714111328,0.0,15.1214036941528,0.0,370.606842041016,0.0,5.98312759399414,12.2243795394897,0.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,71.633186340332,2.41421365737915,1.33209192752838,0.0,0.0,40.5281410217285,1.35355341434479,0.0,15.4492664337158,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,2.0,0.0,0.0,2.93877744674683,0.0,0.0,1.45845627784729,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,1.0,0.677730917930603,0.0,0.0,0.256140977144241,3.32192802429199,0.0,0.0,0.0645497217774391,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.10556672513485,0.0,0.0,-0.028407771140337,20.2299995422363,0.0,0.0,-0.0412524342536926,0.0,0.0,0.0,0.0137354787439108,0.0,0.0,0.0,0.0,0.0,0.0,0.00314136478118598,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,80.0100021362305,0.0,0.0,0.0,0.0,0.0,0.0,0.726515173912048,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,2.0,5.77446889877319,1.0,0.0,4.33209180831909,0.0,0.0,116.942230224609,0.0,3.33209204673767,1.0,99.5531692504883,0.0,4.12132024765015,2.33209204673767,0.0
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.577350258827209,489.950592041016,3.78769373893738,6.90347480773926,1.0,0.0,333.8896484375,3.37694931030273,0.0,116.230491638184,0.0,2.19858479499817,0.0,0.0,0.0,0.0,1.73736357688904,0.0,0.0,0.971404492855072,5.31315803527832,0.296793252229691,0.451184451580048,2.75817728042603,0.0,0.397264182567596,0.333333343267441,0.275484442710876,0.0,0.0,0.310429453849792,0.0,1.04004192352295,0.0,0.0,1.98894071578979,0.0,1.15470051765442,1.06484615802765,4.0,0.0,0.0,0.715831577777863,0.311291962862015,2.0,0.146382629871368,0.0,0.0,36.0,0.0,0.102226622402668,0.0,0.0,-0.0610577873885632,12.8900003433228,0.0,0.741581618785858,0.00928178243339062,0.0,1.09341299533844,0.0,0.0059094768948853,0.0,0.0,0.0,0.0,1.02022004127502,0.0,-0.00524678314104676,0.0,61.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,2.38110160827637,0.25,1.0,0.0,0.0833333358168602,6.125,3.30192732810974,0.0,0.16666667163372,2.51999998092651,0.0,3.0,0.0,1.79999995231628,140.020004272461,0.0,0.0,0.0,1.0,0.0215165745466948,0.0459140762686729,0.538381934165955,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,7.0,16.0727424621582,0.0,0.5,10.2841081619263,0.0,1.0,392.147521972656,0.0,14.8925657272339,1.0,414.675811767578,0.0,5.98312759399414,11.0696601867676,0.0
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.333333343267441,783.913391113281,4.96632671356201,20.3326797485352,0.0,0.0,640.08740234375,4.08907318115234,0.0833333358168602,286.402221679688,0.0,3.46632647514343,0.0,,0.5,0.0,2.85758924484253,1.0,0.125,2.31649661064148,5.48866558074951,0.330676555633545,1.14011943340302,3.26449775695801,0.0,0.424865543842316,0.800000011920929,0.147883057594299,0.0,0.70412415266037,0.426442444324493,0.0,0.0,1.0,0.0,2.1961030960083,0.0215165745466948,0.0,1.5122252702713,4.90689039230347,0.0,0.0,1.01607012748718,0.664100229740143,2.0,0.257945388555527,0.0,0.127864375710487,76.0,1.0,0.160057216882706,1.0,,-0.0828894302248955,12.8900003433228,0.0,0.942809045314789,0.0397389568388462,0.0,1.5,0.0,-0.0335560068488121,0.0,0.16666667163372,,1.0,1.88561809062958,0.0,0.0131756281480193,0.0,387.0,0.0,0.0,,0.0,1.0,217.0,0.0,4.25141477584839,0.444444447755814,0.0,0.0,0.16666667163372,11.484375,9.28654956817627,0.0,0.235702261328697,4.88842964172363,0.0,4.0,,2.76543211936951,415.059997558594,0.0,0.0,,,0.0492943525314331,0.0533053055405617,0.925317823886871,1.0,0.5,,0.0,0.0,0.0,5.0,1.0,0.0,0.0,19.0,23.7566547393799,0.0,2.18224716186523,21.1112442016602,0.0,0.0,541.212829589844,0.0,30.3600959777832,1.0,610.684143066406,0.0,6.81155490875244,22.9952640533447,0.0
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,1.7990380525589,913.033325195312,4.99901866912842,8.33209228515625,3.0,0.288675129413605,717.285095214844,5.32282114028931,0.433012694120407,406.163848876953,0.0,3.24060010910034,0.144337564706802,,0.0,0.0,2.12610507011414,0.0,0.0,1.52022004127502,7.25661468505859,1.29831671714783,1.10355341434479,3.79497408866882,0.0,1.22111892700195,1.0,1.40786898136139,1.5,0.25,0.997958481311798,0.25,3.46410155296326,0.0,0.0,3.79687404632568,0.25,1.89736664295197,1.73333013057709,4.45943164825439,0.0833333358168602,3.0,0.961430132389069,0.545080125331879,2.0,0.308763951063156,0.0,0.0833333358168602,54.0,0.0,0.0558812282979488,,,-0.0179858915507793,20.2299995422363,,2.27012991905212,-0.0117854103446007,0.0,2.45670580863953,0.0,-0.00129163509700447,1.0,0.0,,1.0,2.49030327796936,0.0,0.00752828130498528,0.0,152.0,0.0,,,0.0,0.0,99.0,1.0,3.30192732810974,0.5,,0.0,0.0833333358168602,9.09090900421143,5.65685415267944,0.0,0.125,3.1640625,1.63299322128296,4.0,,2.5,515.010009765625,0.0,,,,0.0277777779847383,0.0263114888221025,0.747404158115387,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,13.0,11.7744693756104,0.0,0.333333343267441,11.3320922851562,1.0,0.0,621.145935058594,0.0,16.6641845703125,3.0,685.753173828125,0.0,8.48312759399414,13.6641836166382,0.0
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.40824830532074,226.814590454102,4.27005577087402,5.99627590179443,2.0,0.0,177.748413085938,3.24318218231201,0.0,141.299301147461,0.0,1.63502776622772,0.0,0.0,0.0,0.0,0.979362547397614,3.0,0.0,0.567513883113861,5.84606504440308,0.0589255653321743,0.306186228990555,2.98138046264648,0.333333343267441,0.0416666679084301,0.75,0.0833333358168602,0.142857149243355,0.20412415266037,0.0170103460550308,0.0,1.94416129589081,1.0,0.0,1.5369668006897,0.0,0.81649661064148,0.737120270729065,4.16992521286011,0.0,0.0,0.38865852355957,0.147065356373787,0.0,0.0709536969661713,0.0,0.041490912437439,32.0,0.0,0.454492509365082,0.0,0.0,-0.253198981285095,35.5299987792969,1.0,0.288675129413605,-0.0359141528606415,0.0,0.20412415266037,0.0,0.155779883265495,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.159043148159981,0.0,114.0,0.0,0.0,0.0,0.0,0.0,87.0,0.0,1.65096366405487,0.428571432828903,0.0,0.0,0.0,9.0,0.965489387512207,0.0,0.0,6.125,0.0,0.0,0.0,8.0,328.029998779297,0.0,0.0,2.0,0.0,0.0,0.0,0.500768780708313,0.0,0.0,0.0,0.63245552778244,0.0,0.0,0.0,0.0,0.0,0.0,6.0,11.3234071731567,0.0,0.0,9.66045951843262,0.0,1.0,255.379318237305,0.0,10.434928894043,5.0,238.723480224609,0.0,7.11288404464722,7.10656118392944,0.0
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.705118358135223,671.675048828125,4.71521425247192,10.0761938095093,0.0,0.0,563.707275390625,4.16961240768433,0.232307806611061,292.952880859375,0.25,3.03412985801697,0.0,,0.0,0.0,2.33534574508667,0.0,0.0,1.34171581268311,5.33396482467651,0.391476660966873,0.565641164779663,2.83963227272034,0.0,0.412392318248749,0.666666686534882,0.2114038169384,0.0,0.240562617778778,0.323749840259552,0.0,0.0,1.0,0.0,1.93585729598999,0.0401936918497086,0.0,1.21591067314148,4.32192802429199,0.0,0.0,0.712661445140839,0.363393574953079,2.0,0.108950696885586,0.0,0.034330241382122,46.0,,0.115811832249165,,,-0.0546653680503368,70.0999984741211,,1.49826681613922,0.0152388690039515,0.0,2.17455840110779,0.0,-0.0430179908871651,0.0,0.0,,1.0,2.13370633125305,0.0,0.0248599257320166,0.0,114.0,0.0,,,0.0,,76.0,0.0,3.96540641784668,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,5.55315780639648,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,1.99111115932465,234.029998779297,0.0,,,,0.0277777779847383,0.0299263969063759,0.605573415756226,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,12.0,11.4944448471069,0.0,2.38110160827637,10.6644620895386,0.0,1.0,490.016387939453,1.0,14.3841133117676,0.0,536.364807128906,,7.56047773361206,13.4951105117798,0.0
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,1.13090085983276,797.454528808594,7.19961881637573,24.4785995483398,2.0,0.176776692271233,741.289367675781,6.01882028579712,0.0,650.064086914062,0.0,4.21332597732544,0.0,,0.0,0.0,3.62441825866699,3.0,0.0,2.19643259048462,9.40397262573242,0.62212473154068,1.21266067028046,5.55237483978271,0.5,0.967409491539001,1.0,0.400807023048401,0.16666667163372,0.667030155658722,0.849719226360321,0.0322910100221634,3.33267259597778,0.0,0.0,3.60454678535461,0.0,0.400000005960464,2.38531851768494,4.90689039230347,0.0,0.0,1.75509476661682,0.963147819042206,1.0,0.515406727790833,0.0,0.23909005522728,68.0,0.0,0.412769913673401,,,-0.308421969413757,45.3400001525879,,1.73858118057251,0.188202619552612,0.0,3.12052822113037,0.0,-0.0927392691373825,0.0,0.0,,1.0,3.08974194526672,0.0,-0.0025418484583497,0.0,384.0,0.0,,,0.0,,185.0,0.0,9.24752616882324,0.5,,0.0,0.102062076330185,13.0666666030884,4.14645862579346,0.0,0.0721687823534012,6.55401659011841,0.0,5.0,,4.57142877578735,814.039978027344,0.0,,,,0.0320750139653683,0.0226804614067078,0.58455365896225,0.0,0.0,,1.0,0.0,0.0,5.0,0.0,,0.0,18.0,22.9738216400146,0.0,0.0,24.5487785339355,0.0,0.0,601.544189453125,0.0,27.720386505127,5.0,648.765014648438,,11.1484184265137,26.6400032043457,0.0
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.81649661064148,243.230606079102,3.12589764595032,4.0,4.0,0.0,147.032897949219,3.02339601516724,0.0,115.01490020752,0.0,0.942809045314789,0.0,0.0,0.0,0.0,0.942809045314789,0.0,0.0,0.0,5.56294870376587,0.272165536880493,0.0,2.78080558776855,0.0,0.544331073760986,1.0,0.471404522657394,1.88988161087036,0.0,0.136082768440247,0.0,0.0,0.0,0.0,2.23359227180481,0.0,4.61880207061768,0.544331073760986,3.80735492706299,0.0,0.0,0.544331073760986,0.0,0.0,0.0,0.0,0.0,26.0,0.0,0.159664884209633,0.0,0.0,-0.0676874592900276,9.22999954223633,0.0,0.471404522657394,-0.0312090422958136,0.0,0.942809045314789,0.0,0.0148746417835355,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.00418941816315055,0.0,48.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.5,0.0,0.0,0.0,7.0,0.0,0.0,0.0,3.06122446060181,0.0,0.0,0.0,6.0,358.010009765625,0.0,0.0,1.0,0.0,0.0,0.0,0.952688872814178,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,7.77446889877319,0.0,0.5,6.66418409347534,0.0,0.0,250.831970214844,0.0,8.32836818695068,4.0,235.709167480469,0.0,5.86180734634399,4.0,0.0
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.61237245798111,471.110229492188,4.7876935005188,8.32836818695068,0.0,0.0,354.544067382812,4.13358497619629,0.0,213.443450927734,0.0,2.5294828414917,0.0,0.0,0.0,0.0,2.08950853347778,1.0,0.0,1.45456779003143,6.54334783554077,0.318447262048721,0.595522046089172,3.41117024421692,0.0,0.342844903469086,999.0009765625,0.19245009124279,0.0,0.319035589694977,0.257659107446671,0.0,0.0,1.0,0.0,2.49352622032166,0.0,0.0,1.6868462562561,4.45943164825439,0.0,0.0,1.06851434707642,0.632248282432556,0.0,0.18358501791954,0.0,0.0632261782884598,44.0,0.0,0.380399882793427,0.0,0.0,-0.199464559555054,40.1300010681152,1.0,0.642228543758392,-0.108492955565453,0.0,1.04188847541809,0.0,0.192170277237892,0.0,0.0,0.0,0.0,1.09341299533844,0.0,-0.0569314360618591,0.0,10000000000.0,0.0,0.0,0.0,0.0,0.0,-1474836480.0,0.0,7.73231601715088,0.999000012874603,1.0,0.0,0.102062076330185,11.0,2.00414514541626,0.0,0.0721687823534012,5.625,0.0,5.0,0.0,4.44444465637207,251.039993286133,0.0,0.0,0.0,0.0,0.0523782782256603,0.0370370373129845,,0.0,0.5,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,9.0,20.6216793060303,0.0,0.0,11.1627397537231,0.0,1.0,384.123138427734,0.0,13.9372091293335,3.0,403.256988525391,0.0,7.39734125137329,10.2731170654297,0.0
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,121.519538879395,2.41421365737915,8.71275329589844,0.0,0.0,71.864372253418,1.35355341434479,0.0,26.7819194793701,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,3.0,0.0,0.0,4.38910722732544,0.0,0.0,2.60356736183167,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.48744678497314,0.0,0.0,0.801783740520477,3.32192802429199,0.0,0.0,0.454568654298782,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0903814658522606,0.0,0.0,-0.0295781865715981,0.0,0.0,0.0,0.00195493409410119,0.0,0.0,0.0,-0.0432625934481621,0.0,0.0,0.0,0.0,0.0,0.0,0.0256951116025448,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,80.0199966430664,0.0,0.0,0.0,2.0,0.0,0.0,0.60742324590683,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,20.4255065917969,0.0,0.0,7.90347480773926,0.0,0.0,200.150161743164,0.0,6.90347480773926,2.0,170.222457885742,0.0,4.12132024765015,5.90347480773926,0.0
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.705118358135223,503.678497314453,4.71521425247192,11.3755836486816,0.0,0.0,411.869232177734,4.16961240768433,0.232307806611061,197.748870849609,0.0,3.03412985801697,0.0,,0.0,0.0,2.33534574508667,0.0,0.0,1.34171581268311,5.02032470703125,0.299661338329315,0.565641164779663,2.6397123336792,0.0,0.301945507526398,0.666666686534882,0.166367247700691,0.0,0.240562617778778,0.235652387142181,0.0,0.0,0.0,0.0,1.74582409858704,0.0274249538779259,0.0,1.07842814922333,4.32192802429199,0.0,0.0,0.618550598621368,0.324955672025681,2.0,0.0875446274876595,0.0,0.0258415769785643,46.0,0.0,0.124826036393642,,,0.00100652617402375,54.3699989318848,,1.49826681613922,-0.0434985980391502,0.0,2.17455840110779,0.0,-0.0589735992252827,0.0,0.0,,0.0,2.13370633125305,0.0,0.0396401844918728,0.0,114.0,0.0,,,0.0,0.0,76.0,0.0,3.96540641784668,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,4.29827976226807,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,1.99111115932465,135.039993286133,0.0,,,,0.0277777779847383,0.0248451996594667,0.565419733524323,0.0,0.94494080543518,,0.0,0.0,0.0,6.0,0.0,,0.0,12.0,12.6833953857422,0.0,1.0,11.6052093505859,0.0,0.0,369.583862304688,0.0,15.4352073669434,0.0,406.441741943359,,7.56047773361206,14.8783884048462,0.0
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.40824830532074,260.008972167969,3.77005553245544,4.33209180831909,2.0,0.0,190.214294433594,2.88962864875793,0.0,139.993743896484,0.0,1.38502776622772,0.0,0.0,0.0,0.0,0.80258584022522,4.0,0.0,0.433012694120407,5.73667526245117,0.102062076330185,0.288675129413605,3.26478433609009,0.0,0.0721687823534012,1.0,0.144337564706802,0.16666667163372,0.0,0.0510310381650925,0.0,2.95573782920837,1.0,0.0,2.15912199020386,0.0,0.894427180290222,1.13239216804504,4.0,0.0,0.0,0.623945474624634,0.301031023263931,0.0,0.176031038165092,0.0,0.0,28.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.00010606279829517,0.0,79.0,0.0,0.0,0.0,0.0,0.0,65.0,0.0,3.96540641784668,0.5,0.0,0.0,0.0,8.0,1.80720400810242,0.0,0.0,5.14285707473755,0.0,0.0,0.0,7.19999980926514,385.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.87398511171341,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,5.0,8.77446937561035,0.0,0.0,7.33209180831909,0.0,0.0,297.102661132812,0.0,7.66418409347534,2.0,277.687622070312,0.0,6.40577745437622,5.33209180831909,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.471404522657394,592.494567871094,3.80453038215637,5.90347480773926,0.0,0.0,415.419647216797,3.23902487754822,0.16666667163372,88.9577713012695,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,5.57718801498413,0.749118208885193,0.333333343267441,2.96124362945557,0.0,0.541612565517426,0.333333343267441,0.327326834201813,0.0,0.0833333358168602,0.499412149190903,0.0,0.0,0.0,0.0,2.22850894927979,0.107142858207226,0.0,1.5802811384201,4.0,0.0,0.0,0.710761308670044,0.401763767004013,2.0,0.125988155603409,0.0,0.0357142873108387,36.0,0.0,0.0556336343288422,0.0,,-0.0115326186642051,0.0,,1.13807117938995,-0.0274435672909021,0.0,1.04044008255005,0.0,0.0115326186642051,0.0,0.0,,0.0,1.13807117938995,0.0,-0.000373249233234674,0.0,60.0,0.0,0.0,,0.0,0.0,54.0,0.0,3.96540641784668,0.25,0.0,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,88.0199966430664,0.0,0.0,,,0.0277777779847383,0.0629940778017044,0.433594137430191,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,8.0,23.4255065917969,0.0,1.0,11.9034748077393,0.0,0.0,465.98779296875,0.0,17.8069496154785,0.0,499.026611328125,0.0,5.98312759399414,23.519702911377,0.0
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,82.9552688598633,2.41421365737915,1.33209192752838,1.0,0.0,48.0306434631348,1.35355341434479,0.0,18.4910640716553,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,3.0,0.0,0.0,3.5685338973999,0.0,0.0,2.02333450317383,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,1.07716023921967,0.0,0.0,0.511667251586914,3.32192802429199,0.0,0.0,0.15811388194561,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0834003686904907,0.0,0.0,-0.0336307398974895,20.2299995422363,0.0,0.0,-0.00744548672810197,0.0,0.0,0.0,-0.000602977932430804,0.0,0.0,0.0,0.0,0.0,0.0,-2.09808786166832e-05,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,176.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.888073801994324,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,2.0,5.77446889877319,0.0,0.0,4.33209180831909,0.0,0.0,136.439117431641,0.0,3.33209204673767,2.0,115.504119873047,0.0,4.12132024765015,2.33209204673767,0.0
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.6910440325737,575.706665039062,4.73638200759888,9.87730598449707,0.0,0.0,468.027191162109,4.06383609771729,0.117851130664349,210.604507446289,0.0,3.13352584838867,0.0,,0.0,0.0,2.33458280563354,0.0,0.0,1.39430165290833,5.11207675933838,0.354624956846237,0.830066502094269,2.70962476730347,0.0,0.33730536699295,1.0,0.222418650984764,0.0,0.144337564706802,0.301672488451004,0.0,0.0,0.0,0.0,1.86096978187561,0.0215165745466948,0.0,1.14098691940308,4.32192802429199,0.0,0.0,0.63171923160553,0.350392550230026,3.0,0.116696782410145,0.0,0.0175515301525593,46.0,0.0,0.253882646560669,,,-0.0735588893294334,57.5299987792969,,1.40924251079559,0.0026200816500932,0.0,1.94750583171844,0.0,-0.107116654515266,0.0,0.0,,1.0,2.06838130950928,0.0,0.079802118241787,0.0,116.0,0.0,,,1.0,0.0,84.0,0.0,2.7494592666626,0.5,,0.0,0.0680413842201233,8.10000038146973,7.30836629867554,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.99111115932465,166.029998779297,0.0,,,,0.0240562614053488,0.0354054644703865,0.775250852108002,0.0,0.655185341835022,,0.0,0.0,0.0,5.0,0.0,,0.0,12.0,12.3234071731567,0.0,1.65096366405487,10.9962759017944,0.0,1.0,415.324676513672,0.0,14.6604595184326,0.0,458.114013671875,,7.56047773361206,14.3246440887451,0.0
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.288675129413605,154.640029907227,2.80806040763855,1.0,2.0,0.0,104.504852294922,1.92166829109192,0.0,25.5056571960449,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,2.0,0.0,0.0,4.32246208190918,0.20412415266037,0.0,2.32544445991516,0.0,0.102062076330185,1.0,0.102062076330185,0.25,0.0,0.0,0.0,2.30940103530884,1.0,0.0,1.24578189849854,0.0,1.0,0.788675129413605,3.58496260643005,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.119878880679607,0.0,0.0,-0.0240364763885736,17.0699996948242,1.0,0.577350258827209,-0.0320155173540115,0.0,0.288675129413605,0.0,-0.00395995611324906,0.0,0.0,0.0,0.0,0.0,0.0,7.25067948224023e-05,0.0,31.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.5,0.5,0.0,0.0,0.0,6.0,2.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,195.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.69539487361908,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,4.0,6.77446889877319,0.0,0.0,5.33209180831909,0.0,0.0,186.413360595703,0.0,5.66418409347534,2.0,168.843612670898,0.0,4.99156379699707,4.66418409347534,0.0
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.492799282073975,753.372436523438,6.3256983757019,14.9445676803589,0.0,0.0,644.299926757812,4.98713827133179,0.0,504.453338623047,0.0,3.51092386245728,0.0,0.0,0.0,0.0,2.66231441497803,7.0,0.0,1.98399388790131,8.46366691589355,0.299561649560928,0.865742087364197,5.31649208068848,0.0,0.410568505525589,0.800000011920929,0.169924274086952,0.0,0.569035589694977,0.437706619501114,0.0,0.0,1.0,0.0,3.61891603469849,0.0,0.0,2.33032584190369,4.70043992996216,0.0,0.0,1.61060583591461,1.12576544284821,0.0,0.338345766067505,0.0,0.195825710892677,56.0,0.0,0.351793944835663,0.0,0.0,-0.274591863155365,41.8199996948242,0.0,0.777317047119141,0.142489314079285,0.0,1.17192828655243,0.0,0.000657619850244373,0.0,0.0,0.0,0.0,1.39430713653564,0.0,-0.111529730260372,0.0,286.0,0.0,1.0,0.0,0.0,0.0,178.0,0.0,6.93297576904297,0.444444447755814,0.0,0.0,0.102062076330185,11.0769233703613,5.20517730712891,0.0,0.0721687823534012,6.45333337783813,0.0,0.0,0.0,4.6875,685.039978027344,0.0,0.0,1.0,1.0,0.102062076330185,0.0456435456871986,0.744081616401672,1.0,0.0,0.0,0.5,0.0,0.0,0.0,6.0,1.0,0.0,13.0,22.6216793060303,0.0,0.5,16.2803840637207,0.0,0.0,627.424743652344,0.0,19.4976005554199,2.0,658.900390625,0.0,9.51866149902344,17.4268169403076,0.0
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.402368932962418,445.743927001953,4.3425350189209,7.35305213928223,0.0,0.0,346.479400634766,3.43006896972656,0.117851130664349,129.838806152344,0.0,2.81349611282349,0.0,,0.0,0.0,1.99955224990845,0.0,0.0,1.20977282524109,4.67296409606934,0.256233900785446,0.469913214445114,2.54070997238159,0.0,0.239258393645287,0.666666686534882,0.137887805700302,0.0,0.176776692271233,0.185670435428619,0.0,0.0,0.0,0.0,1.63936412334442,0.0181848239153624,0.0,1.03218960762024,4.16992521286011,0.0,0.0,0.570672154426575,0.308024615049362,2.0,0.0775078386068344,0.0,0.0191561784595251,40.0,0.0,0.204925790429115,,,-0.0650073140859604,17.0699996948242,,1.06903564929962,-0.0019402407342568,0.0,1.40829122066498,0.0,-0.0848665088415146,0.0,0.0,,1.0,1.30473780632019,0.0,0.0500330813229084,0.0,86.0,0.0,,,1.0,0.0,67.0,0.0,5.08567523956299,0.400000005960464,,0.0,0.0833333358168602,7.11111116409302,5.67623996734619,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,1.70414197444916,124.019996643066,0.0,,,,0.0277777779847383,0.0265365205705166,0.585258722305298,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,10.0,11.2765130996704,0.0,1.0,9.91387748718262,0.0,1.0,344.71826171875,0.0,12.4956617355347,0.0,373.343933105469,,6.69023466110229,12.4095392227173,0.0
-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%2C1H3,0.492799282073975,1084.75,8.32569885253906,13.1661853790283,1.0,0.0,966.244750976562,6.38944673538208,0.0,743.310241699219,0.0,4.60135412216187,0.0,,0.0,0.0,3.1846866607666,9.0,0.0,2.49182486534119,11.2507123947144,0.33052721619606,1.43789565563202,7.17070245742798,0.0,0.35010626912117,1.0,0.214076176285744,0.0,0.836394667625427,0.379105448722839,0.0,2.29101085662842,0.0,0.0,4.96645545959473,0.0,0.175411596894264,3.29872441291809,5.08746290206909,0.0,0.0,2.14731168746948,1.46899211406708,2.0,0.864569783210754,0.0,0.526162683963776,72.0,0.0,0.0165861845016479,0.0,,-0.00550848431885242,26.0200004577637,0.0,0.841260969638824,-0.00387956574559212,0.0,0.95495480298996,0.0,-0.00030823505949229,0.0,0.0,,1.0,1.23672640323639,0.0,0.00419229781255126,0.0,722.0,0.0,0.0,,0.0,0.0,363.0,0.0,20.674201965332,0.5,0.0,0.0,0.0833333358168602,15.0588235855103,7.09404230117798,0.0,0.142258897423744,9.97229957580566,0.0,4.0,0.0,7.84000015258789,1664.01000976562,0.0,0.0,0.0,,0.0277777779847383,0.0356793627142906,0.856010317802429,0.0,0.0,,0.0,0.0,0.0,5.0,9.0,0.0,0.0,17.0,17.3599872589111,0.0,0.333333343267441,17.1661853790283,0.0,0.0,937.443603515625,1.0,19.3323707580566,1.0,972.696838378906,0.0,12.3470888137817,17.3323707580566,0.0
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.977283895015717,378.554138183594,4.03658103942871,6.66418409347534,3.0,0.0,287.789184570312,3.85084986686707,0.235702261328697,209.351364135742,0.0,1.98126077651978,0.0,0.0,0.0,1.0,1.0157356262207,0.0,0.0,0.544331073760986,6.10095357894897,0.357374399900436,0.0,2.9022045135498,0.0,0.237883880734444,0.666666686534882,0.454145610332489,1.62865054607391,0.0,0.307125389575958,0.0,0.0,2.0,0.0,2.23439359664917,0.0294627826660872,5.60793161392212,0.691202044487,4.16992521286011,0.0,0.0,0.314668416976929,0.201184466481209,0.0,0.0,0.0,0.0,36.0,0.0,0.263841599225998,0.0,0.0,-0.178885534405708,26.2999992370605,1.0,1.41222512722015,0.0834374949336052,0.0,1.05219888687134,0.0,-0.0292562339454889,0.0,0.0,0.0,1.0,1.36082768440247,0.0,-0.00972561351954937,0.0,96.0,0.0,0.0,0.0,0.0,0.0,63.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.92000007629395,0.0,0.0,0.0,4.5,328.019989013672,0.0,0.0,1.0,0.0,0.0,0.0,0.771445214748383,1.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,8.0,10.5489377975464,0.0,1.65096366405487,8.99627590179443,0.0,2.0,343.741729736328,0.0,12.1028366088867,3.0,339.413970947266,0.0,7.43915748596191,9.66045951843262,0.0
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.471404522657394,508.863311767578,3.80453038215637,2.0,2.0,0.0,366.935913085938,3.23902487754822,0.16666667163372,81.6880569458008,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,5.30940103530884,0.622008442878723,0.333333343267441,2.8273503780365,0.0,0.455341815948486,0.333333343267441,0.288675129413605,0.333333343267441,0.0833333358168602,0.414672315120697,0.0,2.74635624885559,0.0,0.0,2.08425903320312,0.0833333358168602,2.82842707633972,1.42556965351105,4.0,0.0,0.0,0.662677943706512,0.374002814292908,2.0,0.111111111938953,0.0,0.0277777779847383,36.0,,0.00321694766171277,,,-0.000674050883390009,0.0,,1.13807117938995,-0.00158949161414057,0.0,1.04044008255005,0.0,0.000674050883390009,0.0,0.0,,2.0,1.13807117938995,0.0,-1.89821894309716e-05,0.0,60.0,0.0,,,0.0,,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,268.0,0.0,,,,0.0277777779847383,0.0555555559694767,0.52417004108429,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,8.0,8.0,0.0,1.0,8.0,0.0,0.0,399.649078369141,0.0,10.0,2.0,423.440002441406,,5.98312759399414,8.0,0.0
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.20412415266037,575.552734375,4.93185186386108,6.16618537902832,0.0,0.0,463.306518554688,3.64626431465149,0.0,289.747436523438,0.0,2.69067072868347,0.0,,0.0,1.0,1.96861410140991,1.0,0.0,1.51341998577118,5.87831497192383,0.155150607228279,0.637136876583099,3.33073353767395,0.0,0.185395404696465,0.75,0.0833333358168602,0.0,0.348461717367172,0.166773706674576,0.0,1.81689918041229,0.0,0.0,2.03560137748718,0.0,0.25,1.22431290149689,4.32192802429199,0.0,0.0,0.746023893356323,0.467421740293503,1.0,0.158754959702492,0.0,0.0731386989355087,42.0,0.0,0.052810862660408,,,-0.0317377857863903,12.0299997329712,,0.433012694120407,0.00261268648318946,0.0,0.61237245798111,0.0,0.00293505005538464,0.0,0.0,,0.0,0.679412364959717,0.0,-0.000115770082629751,0.0,133.0,0.0,,,1.0,1.0,107.0,0.0,8.36400413513184,0.428571432828903,,0.0,0.102062076330185,8.10000038146973,3.79983568191528,0.0,0.0721687823534012,4.76033067703247,0.0,5.0,,3.11111116409302,351.010009765625,0.0,,,,0.0320750139653683,0.0160375069826841,0.809008300304413,0.0,0.0,,0.0,0.0,0.0,7.0,0.0,,0.0,9.0,10.3599882125854,0.0,0.0,10.3323707580566,0.0,1.0,497.681640625,0.0,11.498556137085,1.0,516.917785644531,,7.23420429229736,9.49855613708496,0.0
-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%29,1.03025674819946,975.557006835938,7.13022899627686,19.3249225616455,3.0,0.0,925.726928710938,6.18328762054443,0.0833333358168602,807.041687011719,0.0,4.24269247055054,0.0,,0.0,0.0,3.19405055046082,0.0,0.0,2.59349179267883,9.09767532348633,0.426767140626907,1.43630719184875,4.72455263137817,0.333333343267441,0.534531712532043,1.0,0.394378215074539,0.595275402069092,0.910551369190216,0.584307789802551,0.0,2.27924919128418,1.0,0.0,3.22158408164978,0.0138888889923692,3.67871379852295,1.60436177253723,4.90689039230347,0.0,0.0,1.02977311611176,0.661624610424042,2.0,0.280906409025192,0.0,0.140148222446442,68.0,0.0,0.423531085252762,,,-0.318206131458282,51.0499992370605,,1.59060096740723,0.129867836833,0.0,2.25120639801025,0.0,0.0344964899122715,0.0,0.0,,0.0,3.15562224388123,0.0,-0.14877849817276,0.0,384.0,0.0,1.0,,0.0,0.0,181.0,0.0,3.96540641784668,0.5,0.0,0.0,0.0833333358168602,13.0666666030884,5.91147565841675,0.0,0.117851130664349,6.55401659011841,0.0,4.0,,4.57142877578735,690.039978027344,0.0,,,,0.0277777779847383,0.0226804614067078,0.857482850551605,1.0,0.0,,0.63245552778244,0.0,0.0,6.0,1.0,,0.0,18.0,17.6833953857422,0.0,2.52506470680237,16.9928302764893,0.0,0.0,714.447998046875,0.0,22.8739528656006,2.0,777.054504394531,0.0,11.2591485977173,21.2652988433838,0.0
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.40824830532074,374.667388916016,4.77005577087402,6.33209180831909,2.0,0.0,302.905303955078,3.59673547744751,0.0,249.67350769043,0.0,1.88502776622772,0.0,0.0,0.0,0.0,1.15613925457001,6.0,0.0,0.692513883113861,7.15088891983032,0.102062076330185,0.40129292011261,4.26478433609009,0.0,0.0721687823534012,1.0,0.144337564706802,0.125,0.216506347060204,0.0510310381650925,0.0,3.4082727432251,1.0,0.0,2.86622858047485,0.0,0.755928933620453,1.63239216804504,4.32192802429199,0.0,0.0,0.977498888969421,0.566196084022522,0.0,0.311972737312317,0.0,0.150515511631966,36.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000106062878330704,0.0,158.0,0.0,0.0,0.0,0.0,0.0,111.0,0.0,7.47342491149902,0.5,0.0,0.0,0.0,10.0,2.00414514541626,0.0,0.0,7.11111116409302,0.0,0.0,0.0,9.14285755157471,639.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.85175895690918,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.0,0.0,0.0,7.0,10.7744693756104,0.0,0.0,9.33209228515625,0.0,0.0,412.594848632812,0.0,9.66418361663818,2.0,392.928497314453,0.0,7.81999111175537,7.33209180831909,0.0
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.492799282073975,478.451812744141,4.3256983757019,4.74797058105469,1.0,0.0,363.579742431641,3.53414583206177,0.0,143.838577270508,0.0,2.7127788066864,0.0,,0.0,0.0,1.73736357688904,0.0,0.0,1.37377345561981,5.18736553192139,0.252297669649124,0.686886727809906,2.76034951210022,0.0,0.229483023285866,1.0,0.146327406167984,0.0,0.117851130664349,0.182033777236938,0.0,1.15470051765442,0.0,0.0,1.75689303874969,0.0,0.63245552778244,1.13289678096771,4.16992521286011,0.0,0.0,0.616555273532867,0.365979224443436,2.0,0.128385365009308,0.0,0.0277777779847383,40.0,0.0,0.116166800260544,,,-0.0490492470562458,12.0299997329712,,0.901047587394714,-0.00414477195590734,0.0,0.937443673610687,0.0,-0.00657655717805028,0.0,0.0,,0.0,1.06903564929962,0.0,-0.0302154868841171,0.0,90.0,0.0,0.0,,0.0,1.0,77.0,0.0,3.30192732810974,0.5,0.0,0.0,0.0833333358168602,7.11111116409302,5.65685415267944,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,2.0,217.020004272461,0.0,0.0,,,0.0277777779847383,0.0243879016488791,0.861812114715576,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,9.0,10.8620319366455,0.0,0.333333343267441,9.914155960083,0.0,0.0,379.875885009766,0.0,12.4959411621094,0.0,404.299652099609,0.0,6.69023466110229,10.4959411621094,0.0
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,295.125946044922,4.41421365737915,5.33209180831909,1.0,0.0,247.241943359375,2.76776695251465,0.0,196.14469909668,0.0,1.70710682868958,0.0,0.0,0.0,0.0,1.03033006191254,7.0,0.0,0.603553414344788,6.3969612121582,0.0,0.338388353586197,4.02333450317383,0.0,0.0,1.0,0.0,0.0,0.176776692271233,0.0,0.0,2.07099652290344,0.0,0.0,2.49137377738953,0.0,0.0,1.51166725158691,4.16992521286011,0.0,0.0,0.892133474349976,0.505833625793457,0.0,0.269290059804916,0.0,0.127916812896729,30.0,0.0,0.0834003686904907,0.0,0.0,-0.0336307436227798,20.2299995422363,0.0,0.0,-0.00744553282856941,0.0,0.0,0.0,-0.000603174732532352,0.0,0.0,0.0,0.0,0.0,0.0,-2.04328189283842e-05,0.0,120.0,0.0,0.0,0.0,0.0,0.0,96.0,0.0,9.33325862884521,0.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,8.0,0.0,0.0,0.0,8.0,604.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.816318571567535,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,1.0,0.0,6.0,9.77446937561035,0.0,0.0,8.33209228515625,0.0,0.0,358.569061279297,0.0,7.33209180831909,2.0,334.787200927734,0.0,6.94974756240845,6.33209180831909,0.0
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,1.65054321289062,657.094848632812,5.55386018753052,19.7346210479736,0.0,0.288675129413605,583.2236328125,5.42530345916748,0.41247895359993,372.110565185547,0.0,3.5458288192749,0.117851130664349,,0.0,0.0,2.83642506599426,0.0,0.0,1.9884181022644,5.89050817489624,0.468372404575348,0.779862940311432,3.11790370941162,0.0,0.539842069149017,0.666666686534882,0.278477877378464,0.0,0.397313922643661,0.466640889644623,0.0134987309575081,0.0,0.0,0.0,2.15514636039734,0.0517628118395805,0.0,1.35291695594788,4.58496236801147,0.00389674794860184,0.0,0.827804267406464,0.443978548049927,2.0,0.137510716915131,0.0,0.0508640855550766,58.0,0.0,0.36079615354538,,,-0.192348569631577,23.7900009155273,,2.20162796974182,0.0727537870407104,0.0,3.45790696144104,0.0,0.00242996960878372,1.0,0.0,,2.0,4.35043954849243,0.0,-0.1904137134552,0.0,185.0,0.0,,,0.0,0.0,98.0,0.0,5.08567523956299,0.400000005960464,,0.0,0.0833333358168602,10.0833330154419,5.67623996734619,0.0,0.100592233240604,3.80622839927673,1.70639371871948,4.0,,2.49307489395142,124.040000915527,0.0,,,,0.0277777779847383,0.0277777779847383,0.665699541568756,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,1.0,16.0,16.8661212921143,1.0,1.0,13.9115409851074,1.41421353816986,0.0,447.053955078125,0.0,23.4176731109619,1.0,503.501495361328,,9.19023418426514,19.8230819702148,0.0
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.40824830532074,694.975219726562,4.86370325088501,7.0,2.0,0.0,588.495788574219,3.71515321731567,0.0,336.254516601562,0.0,3.04611206054688,0.0,,0.0,0.0,2.14388990402222,2.0,0.0,1.59341299533844,6.72361469268799,0.489636152982712,0.745812296867371,3.94268751144409,0.0,0.551917433738708,1.0,0.235702261328697,0.16666667163372,0.353553384542465,0.542579114437103,0.0,3.86195755004883,0.0,0.0,2.52705764770508,0.0,1.41421353816986,1.8078898191452,4.32192802429199,0.0,0.0,1.06949031352997,0.701020896434784,2.0,0.310875236988068,0.0,0.126679942011833,44.0,0.0,0.0024793182965368,,,-0.000390237284591421,0.0,,0.932625710964203,-0.000219105917494744,0.0,1.22850155830383,0.0,-0.00111130869481713,0.0,0.0,,2.0,1.35230541229248,0.0,0.000260961998719722,0.0,121.0,0.0,,,0.0,0.0,90.0,0.0,6.60350227355957,0.5,,0.0,0.0833333358168602,8.10000038146973,7.41257619857788,0.0,0.117851130664349,4.0,0.0,4.0,,2.28571438789368,486.0,0.0,,,,0.0277777779847383,0.039283711463213,0.835005283355713,0.0,0.0,,0.0,0.0,0.0,4.0,2.0,,0.0,11.0,10.0,0.0,0.5,10.0,0.0,0.0,543.285034179688,0.0,12.0,2.0,579.951843261719,0.0,7.39734125137329,11.0,0.0
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.760079681873322,804.811279296875,4.19837713241577,17.5679664611816,0.0,0.0,608.571533203125,3.87279200553894,0.16666667163372,211.006469726562,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,6.6337308883667,0.940058887004852,0.504473328590393,3.43887400627136,0.0,0.854308247566223,0.666666686534882,0.516309082508087,0.0,0.0680413842201233,1.04668736457825,0.0,0.0,0.0,0.0,2.8092668056488,0.107142858207226,0.0,1.85577392578125,4.16992521286011,0.0,0.0,0.99654233455658,0.642360031604767,3.0,0.21723484992981,0.0,0.0309294778853655,42.0,0.0,0.0826748162508011,0.0,,-0.0155770406126976,0.0,0.0,1.47827804088593,-0.0213967654854059,0.0,1.55802857875824,0.0,-0.00940181501209736,0.0,0.0,,0.0,2.07593297958374,0.0,-0.0114173162728548,0.0,84.0,0.0,0.0,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,0.0,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,72.0299987792969,0.0,0.0,,,0.0240562614053488,0.0818317085504532,0.553856492042542,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,0.0,0.0,10.0,32.1382598876953,0.0,1.65096366405487,14.8552122116089,0.0,0.0,593.140625,0.0,23.7104244232178,0.0,647.274169921875,0.0,6.85337114334106,29.4231777191162,0.0
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.333333343267441,780.302124023438,5.380539894104,10.1661853790283,2.0,0.0,718.714538574219,3.97466635704041,0.0833333358168602,477.829650878906,0.0,3.36525130271912,0.0,,0.0,0.0,2.5609130859375,2.0,0.0,1.58377695083618,7.24817848205566,0.544181823730469,0.686886727809906,4.18095970153809,0.0,0.746198892593384,1.0,0.186338990926743,0.25,0.402368932962418,0.55903959274292,0.0,3.93623065948486,0.0,0.0,2.50783920288086,0.0372678004205227,0.666666686534882,1.88478338718414,4.45943164825439,0.0,0.0,1.22756779193878,0.574675142765045,1.0,0.220677733421326,0.0,0.110844880342484,48.0,0.0,0.0776544511318207,,,-0.0440445952117443,3.24000000953674,,1.04044008255005,-0.00365963554941118,0.0,1.62377345561981,0.0,0.00728225754573941,0.0,0.0,,0.0,1.54044008255005,0.0,0.00150726619176567,0.0,158.0,0.0,0.0,,0.0,0.0,101.0,0.0,8.56995296478271,0.5,0.0,0.0,0.102062076330185,9.09090900421143,4.02643537521362,0.0,0.0589255653321743,4.79289960861206,0.0,5.0,,2.5,566.010009765625,0.0,1.0,,,0.0320750139653683,0.0143443830311298,0.791617155075073,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,13.0,11.3599882125854,0.0,0.0,11.498556137085,0.0,0.0,606.977294921875,0.0,13.664740562439,4.0,650.386352539062,0.0,8.10444831848145,13.3323707580566,0.0
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.20412415266037,429.981048583984,3.9318516254425,3.16618514060974,1.0,0.0,310.384857177734,2.91228413581848,0.0,113.60391998291,0.0,2.30209517478943,0.0,,0.0,0.0,1.59538793563843,0.0,0.0,1.10517168045044,4.88675117492676,0.179558381438255,0.348461717367172,2.66068363189697,0.0,0.179558381438255,0.666666686534882,0.0833333358168602,0.0,0.144337564706802,0.119705587625504,0.0,1.34123075008392,0.0,0.0,1.61602544784546,0.0,0.5,1.06246423721313,4.0,0.0,0.0,0.604819536209106,0.344230681657791,1.0,0.087630569934845,0.0,0.0320750139653683,34.0,0.0,0.0523485392332077,,,-0.0301160998642445,12.0299997329712,,0.492799282073975,0.00124404509551823,0.0,0.594861328601837,0.0,0.00247051776386797,0.0,0.0,,0.0,0.492799282073975,0.0,0.000219821071368642,0.0,64.0,0.0,,,0.0,1.0,60.0,0.0,6.08364343643188,0.400000005960464,,0.0,0.102062076330185,6.125,3.04182171821594,0.0,0.0721687823534012,3.11111116409302,0.0,5.0,,1.79999995231628,233.009994506836,0.0,,,,0.0320750139653683,0.0160375069826841,0.84348326921463,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,8.35998821258545,0.0,0.0,8.33237075805664,0.0,0.0,367.6083984375,0.0,9.33237075805664,0.0,382.603088378906,,5.81999111175537,7.33237028121948,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.81649661064148,202.219284057617,3.12589764595032,5.43865299224854,2.0,0.0,112.868125915527,3.02339601516724,0.0,84.0774383544922,0.0,0.942809045314789,0.0,0.0,0.0,0.0,0.942809045314789,1.0,0.0,0.0,4.52360343933105,0.144337564706802,0.0,2.11535501480103,0.0,0.203263133764267,1.0,0.288675129413605,0.25,0.0,0.0294627826660872,0.0,1.0,2.0,0.0,1.58080685138702,0.0,2.30940103530884,0.497890949249268,3.80735492706299,0.0,0.0,0.350577056407928,0.0,0.0,0.0,0.0,0.0,26.0,0.0,0.254677981138229,0.0,0.0,-0.0295709408819675,34.1399993896484,2.0,0.471404522657394,-0.0769086703658104,0.0,0.942809045314789,0.0,-0.0708061456680298,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0499467551708221,0.0,48.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,0.0,0.5,0.0,0.0,0.0,7.0,2.0,0.0,0.0,3.06122446060181,0.0,0.0,0.0,6.0,154.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.652755260467529,0.0,0.25,0.0,0.0,0.0,0.0,2.0,1.0,0.0,0.0,4.0,8.54893779754639,0.0,0.5,6.66418409347534,0.0,0.0,206.188735961914,0.0,8.32836818695068,2.0,195.420120239258,0.0,5.86180734634399,4.66418409347534,0.0
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.788675129413605,532.588928222656,4.69837713241577,7.66073846817017,0.0,0.0,411.584991455078,4.26396894454956,0.16666667163372,182.236968994141,0.0,3.00332260131836,0.0,,0.0,0.0,1.95252978801727,0.0,0.200000002980232,1.44913530349731,5.15046167373657,0.301068603992462,0.919957399368286,2.69879746437073,0.0,0.25062695145607,1.0,0.208028450608253,0.0,0.19245009124279,0.225434228777885,0.0,0.0,0.0,0.0,1.8486419916153,0.0124225998297334,0.0,1.10390663146973,4.32192802429199,0.0,0.0,0.596037983894348,0.369146585464478,2.0,0.127193048596382,0.0,0.0202860198915005,46.0,0.0,0.0728546679019928,,,-0.00299472757615149,60.1599998474121,,1.44868838787079,-0.0114830313250422,0.0,1.40419375896454,0.0,-0.00538881402462721,0.0,0.0,,0.0,1.49826681613922,0.0,-0.0185370221734047,0.0,120.0,0.0,0.0,,0.0,0.0,88.0,0.0,3.30192732810974,0.5,,0.0,0.0833333358168602,8.10000038146973,5.65685415267944,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,166.039993286133,0.0,,,,0.0277777779847383,0.0284601077437401,0.562451958656311,0.0,0.5,,0.0,0.0,0.0,6.0,0.0,,0.0,11.0,12.2689142227173,0.0,0.333333343267441,11.439302444458,0.0,0.0,397.485626220703,1.0,15.1033935546875,0.0,433.122100830078,0.0,7.56047773361206,12.9931087493896,0.0
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,199.819686889648,3.41421365737915,3.16618514060974,1.0,0.0,153.058120727539,2.06066012382507,0.0,105.439064025879,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.676776707172394,5.0,0.0,0.353553384542465,5.11288404464722,0.0,0.176776692271233,3.11535501480103,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,0.0,1.84933531284332,0.0,0.0,1.05767750740051,3.80735492706299,0.0,0.0,0.571114242076874,0.278838753700256,0.0,0.102062076330185,0.0,0.0,22.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,56.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,5.67623996734619,0.5,0.0,0.0,0.0,7.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,6.0,399.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.73278671503067,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,4.0,7.35998821258545,0.0,0.0,6.16618537902832,0.0,0.0,266.808227539062,1.0,5.16618537902832,2.0,240.595443725586,0.0,5.5355339050293,4.16618537902832,0.0
-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%2Fs1,2.98756384849548,3851.10546875,10.2506017684937,41.9925537109375,3.0,0.41247895359993,4209.3828125,10.4234132766724,1.09257674217224,3418.43774414062,0.0,9.25158786773682,0.249296993017197,0.0,0.0,1.0,7.23648548126221,7.0,0.0,5.7530345916748,14.3217172622681,5.25473880767822,4.46832084655762,8.81054210662842,0.0,8.56502246856689,1.0,2.49027132987976,1.04277527332306,3.14135909080505,11.2857599258423,0.364250779151917,9.1124792098999,2.0,0.0,8.77551078796387,0.623733997344971,4.10960149765015,7.42953157424927,5.45943164825439,0.138051629066467,3.77682709693909,5.86364459991455,4.3814902305603,0.0,3.38740253448486,0.825481832027435,2.14462399482727,126.0,0.0,0.194829627871513,0.0,0.0,-0.0969144254922867,37.2999992370605,1.0,7.19423627853394,0.0143301393836737,0.0,11.3045988082886,0.0,-0.00477427337318659,3.0,0.0,0.0,1.0,15.7465448379517,0.0,-0.0197735857218504,2.0,926.0,0.0,0.0,0.0,2.0,0.0,352.0,3.0,10.9977159500122,0.5,0.0,0.0,0.158069118857384,16.84375,12.8106775283813,0.0,0.54302453994751,5.52268266677856,10.0277080535889,0.0,0.0,2.51239681243896,2454.02001953125,0.0,0.0,0.0,0.0,0.136082768440247,0.45179671049118,0.711322665214539,2.0,0.5,0.0,0.0,0.0,0.0,2.0,7.0,1.0,0.0,46.0,23.5489387512207,0.0,2.40685200691223,24.6641845703125,5.38127613067627,2.0,1986.7763671875,0.0,40.4386520385742,3.0,2449.72509765625,0.0,16.1733627319336,47.9925537109375,0.0
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,1.15470051765442,1413.4326171875,5.46410179138184,47.624584197998,0.0,0.0,1369.78271484375,5.154700756073,0.666666686534882,663.156982421875,0.0,4.97606754302979,0.0,0.0,0.0,0.0,2.87293410301208,0.0,0.0,1.65868926048279,8.4300012588501,1.94658207893372,0.829344630241394,4.21500062942505,0.0,2.28286099433899,0.25,0.678750097751617,0.0,0.222222223877907,2.75499200820923,0.0,0.0,0.0,0.0,3.46500039100647,0.316958010196686,0.0,3.00033211708069,4.58496236801147,0.0,0.0,1.44122493267059,0.720612466335297,6.0,0.313431233167648,0.0,0.0792395025491714,60.0,0.0,0.26345294713974,0.0,0.0,-0.0026102380361408,40.4599990844727,0.0,3.64273452758789,-0.131546303629875,0.0,4.97606754302979,0.0,-0.06011813133955,0.0,0.0,,0.0,7.01965713500977,0.0,-0.000180177419679239,0.0,174.0,0.0,0.0,0.0,0.0,0.0,102.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0370370373129845,10.0833330154419,0.0,0.0,0.222222223877907,3.3950617313385,0.0,0.0,0.0,1.5625,64.0599975585938,0.0,0.0,0.0,,0.015625,0.0848437622189522,0.39941480755806,0.0,0.333333343267441,,0.0,0.0,0.0,6.0,0.0,2.0,0.0,21.0,44.3999519348145,0.0,9.1254653930664,20.471134185791,0.0,0.0,879.179260253906,0.0,34.942268371582,0.0,1014.87487792969,0.0,9.46410179138184,67.7189712524414,0.0
-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-1,0.9112309217453,1287.19946289062,6.76027870178223,15.3323707580566,3.0,0.125,1229.67822265625,5.26882028579712,0.0,915.294860839844,0.0,4.69643259048462,0.0,,0.0,0.0,3.18664884567261,4.0,0.0,2.00621938705444,10.9222850799561,2.84441614151001,0.98559856414795,6.38555717468262,0.0,3.69258403778076,999.0009765625,1.11785113811493,0.75,0.594861328601837,1.87026572227478,0.176776692271233,7.08230113983154,0.0,0.0,5.3569188117981,0.0,0.75,4.84381055831909,4.90689039230347,0.0,0.0,2.84803986549377,1.33316838741302,1.0,0.658594012260437,0.0,0.354050278663635,64.0,0.0,0.111471682786942,0.0,0.0,-0.0701149702072144,0.0,0.0,2.28791379928589,0.000750403909478337,0.0,3.22024416923523,0.0,0.0113037824630737,0.0,0.0,,0.0,2.34079647064209,0.0,0.00216251704841852,1.0,14000000000.0,0.0,0.0,,0.0,0.0,-2064771072.0,0.0,12.7214765548706,0.999000012874603,0.0,0.0,0.102062076330185,15.0,4.73470640182495,0.0,0.0721687823534012,7.30246925354004,0.0,5.0,0.0,4.16528940200806,1086.02001953125,0.0,0.0,0.0,,0.0320750139653683,0.0226804614067078,,0.0,0.0,,0.0,0.0,0.0,0.0,5.0,0.0,0.0,19.0,23.0727424621582,0.0,0.0,14.664740562439,0.0,0.0,916.628662109375,0.0,18.6647415161133,7.0,1000.74603271484,0.0,10.4413108825684,19.3323707580566,0.0
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.40824830532074,598.815124511719,3.44948983192444,0.0,0.0,0.0,99.3172607421875,3.1224536895752,0.0,0.0,0.0,2.63299322128296,0.0,0.0,0.0,0.0,2.17429327964783,3.0,0.0,1.16666662693024,4.43072128295898,0.620602428913116,0.353553384542465,3.13299322128296,0.0,0.877664387226105,0.5,0.333333343267441,0.0,0.0,0.510688245296478,0.0,0.0,0.0,0.0,2.71811199188232,0.0,0.0,2.16918921470642,3.80735492706299,0.0,0.0,1.7165778875351,0.827721059322357,0.0,0.235702261328697,0.0,0.0,38.0,0.0,0.00297404243610799,0.0,0.0,0.00018538095173426,0.0,0.0,0.813052535057068,-0.00139288359787315,0.0,1.20412409305573,0.0,-0.000279518630122766,0.0,0.0,0.0,0.0,0.766032338142395,0.0,0.0,2.0,36.0,0.235702261328697,0.0,0.0,2.0,0.0,40.0,0.0,5.29611921310425,0.333333343267441,0.0,0.0,0.416666656732559,3.9375,7.57858276367188,0.0,0.471404522657394,1.23966944217682,0.0,0.0,0.0,0.489795923233032,282.0,0.196418553590775,0.0,0.0,0.0,0.302749425172806,0.314269691705704,0.447227895259857,2.0,0.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,0.0,2.0,7.0,0.0,0.5,8.0,0.0,0.0,382.605682373047,0.0,11.0,0.0,444.955505371094,0.0,4.69023466110229,2.0,0.0
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,1.18972265720367,946.474548339844,6.57538747787476,20.8851184844971,2.0,0.0,800.034729003906,6.10822629928589,0.0,653.271606445312,0.0,3.65447378158569,0.0,0.0,0.0,0.0,3.24380040168762,0.0,0.0,1.84395241737366,8.82332038879395,0.483002573251724,1.24631714820862,4.65366125106812,0.0,0.584433495998383,1.0,0.540044903755188,0.5,0.556294977664948,0.464042842388153,0.0,1.19389832019806,1.0,0.0,3.477290391922,0.0,2.49915194511414,1.60915231704712,4.80735492706299,0.0,0.0,1.07780790328979,0.538180232048035,2.0,0.276656687259674,0.0,0.0939000621438026,64.0,0.0,0.300720065832138,0.0,0.0,-0.249794781208038,41.8199996948242,0.0,1.31986618041992,0.169149279594421,0.0,2.30465960502625,0.0,-0.0679980739951134,0.0,0.0,0.0,0.0,2.19481444358826,0.0,0.0127077400684357,0.0,335.0,0.0,1.0,0.0,0.0,0.0,176.0,0.0,3.53277564048767,0.5,0.0,0.0,0.0833333358168602,12.0714282989502,5.98511123657227,0.0,0.142258897423744,5.77777767181396,0.0,4.0,0.0,4.88888883590698,494.040008544922,0.0,0.0,1.0,1.0,0.0277777779847383,0.043919637799263,0.913740158081055,1.0,0.0,0.0,0.5,0.0,0.0,6.0,1.0,1.0,0.0,15.0,23.6216793060303,0.0,1.98270320892334,17.2803840637207,0.0,0.0,717.239807128906,0.0,24.7814311981201,2.0,773.147521972656,0.0,10.5520420074463,20.3983058929443,0.0
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.40824830532074,73.9076538085938,2.27005553245544,0.0,2.0,0.0,32.7976722717285,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.31649661064148,0.0833333358168602,0.0,1.31649661064148,0.0,0.0,0.5,0.0833333358168602,0.333333343267441,0.0,0.0,0.0,0.0,1.0,0.0,0.695705771446228,0.0,1.41421353816986,0.287457466125488,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.279182076454163,0.0,0.0,-0.17918872833252,26.2999992370605,1.0,0.40824830532074,0.0687391087412834,0.0,0.0,0.0,-0.0291414204984903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,80.0199966430664,0.0,0.0,1.0,0.0,0.0,0.0,0.609928071498871,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,2.0,6.54893827438354,0.0,0.0,4.99627590179443,0.0,1.0,96.6699295043945,0.0,5.43865299224854,1.0,82.7786712646484,0.0,4.28445720672607,2.33209204673767,0.0
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.856304705142975,787.4267578125,4.6258978843689,6.66418409347534,3.0,0.0,686.011596679688,4.25015163421631,0.383276641368866,262.988006591797,0.0,3.70183181762695,0.0,,0.0,0.0,2.08798956871033,0.0,0.0,1.34559619426727,6.6019139289856,1.00749111175537,0.636894524097443,3.38429045677185,0.0,0.985879242420197,0.666666686534882,0.469576835632324,0.766309440135956,0.16666667163372,1.11300384998322,0.0,2.18224716186523,0.0,0.0,2.67296552658081,0.13239449262619,5.7439980506897,1.9035667181015,4.32192802429199,0.0,0.0,0.936448574066162,0.546936571598053,4.0,0.203934460878372,0.0,0.0394672341644764,48.0,0.0,0.0553658790886402,,,-0.0235875025391579,20.2299995422363,,2.34109139442444,0.00337889976799488,0.0,2.75576376914978,0.0,-0.00384702370502055,0.0,0.0,,3.0,3.51055836677551,0.0,-0.00465891277417541,0.0,109.0,0.0,,,0.0,0.0,76.0,0.0,1.0,0.400000005960464,,0.0,0.0555555559694767,8.10000038146973,4.29827976226807,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.55017304420471,394.010009765625,0.0,,,,0.020833333954215,0.0718169510364532,0.492135286331177,0.0,0.0,,0.0,0.0,0.0,3.0,0.0,,0.0,14.0,10.7744693756104,0.0,3.96540641784668,10.3320922851562,0.0,0.0,540.327697753906,0.0,14.6641836166382,3.0,596.320495605469,0.0,7.72361469268799,15.3283681869507,0.0
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.40824830532074,145.18083190918,2.77005553245544,2.33209204673767,1.0,0.0,79.3972930908203,2.18252205848694,0.0,40.8301239013672,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.577350258827209,1.0,0.0,0.0,3.80902099609375,0.0912870913743973,0.0,1.88602602481842,0.0,0.0527046285569668,1.0,0.182574182748795,0.25,0.0,0.0,0.0,2.14913988113403,0.0,1.0,1.25726962089539,0.0,1.15470051765442,0.413262367248535,3.58496260643005,0.0,0.0,0.170555755496025,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.096297264099121,0.0,0.0,-0.0196815580129623,20.2299995422363,0.0,0.288675129413605,-0.0427490584552288,0.0,0.288675129413605,0.0,0.0116288773715496,0.0,0.0,0.0,0.0,0.0,0.0,0.00265310751274228,0.0,32.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,1.0,0.5,0.0,0.0,0.0,6.0,1.41421353816986,0.0,0.0,3.20000004768372,0.0,0.0,0.0,5.33333349227905,139.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.509766697883606,1.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,1.0,1.0,3.0,6.77446889877319,1.0,0.0,5.33209180831909,0.0,0.0,175.262023925781,0.0,5.66418409347534,1.0,159.869140625,0.0,4.99156379699707,3.33209204673767,0.0
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.288675129413605,163.689727783203,2.80806040763855,1.33209192752838,2.0,0.0,100.033668518066,1.92166829109192,0.0,18.7549419403076,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,1.0,0.0,0.0,4.27005577087402,0.331927299499512,0.0,2.26174092292786,0.0,0.096225045621395,1.0,0.235702261328697,0.333333343267441,0.0,0.0,0.0,2.14913988113403,0.0,0.0,1.52161490917206,0.0,1.41421353816986,0.876258373260498,3.58496260643005,0.0,0.0,0.096225045621395,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.130912289023399,0.0,0.0,-0.0452584512531757,17.0699996948242,1.0,0.577350258827209,-0.0154173374176025,0.0,0.288675129413605,0.0,-0.00464056432247162,0.0,0.0,0.0,0.0,0.0,0.0,-0.000139789131935686,1.0,31.0,0.0,0.0,0.0,1.0,0.0,29.0,0.0,0.5,0.5,0.0,0.0,0.0,6.0,2.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,195.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.473780661821365,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,6.77446889877319,0.0,0.0,5.33209180831909,0.0,1.0,192.821578979492,0.0,5.33209180831909,2.0,177.770446777344,0.0,4.99156379699707,4.66418409347534,0.0
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,1.145756483078,1757.34606933594,8.63022899627686,29.8476505279541,2.0,0.0,1783.37622070312,7.53480291366577,0.317509919404984,1480.482421875,0.0,6.30224084854126,0.0,,0.0,0.0,5.36687803268433,2.0,0.0,3.69942998886108,10.6138029098511,1.30808699131012,2.19055509567261,6.09103918075562,0.0,2.06618690490723,1.0,0.668660879135132,0.25,1.36769187450409,2.28798365592957,0.0,2.98093318939209,1.0,0.0,4.72973823547363,0.135838285088539,3.26598644256592,3.27039837837219,5.16992521286011,0.0,0.0,2.49168848991394,1.42127394676208,1.0,0.754258751869202,0.0,0.32911878824234,90.0,0.0,0.26007816195488,,,-0.158165335655212,77.2300033569336,,2.80392289161682,0.0437495745718479,0.0,4.99121141433716,0.0,0.0449223928153515,0.0,1.0,,1.0,6.55738353729248,0.0,-0.114078253507614,0.0,596.0,0.0,,,0.0,,279.0,0.0,6.97049140930176,0.5,,0.0,0.157617628574371,14.4099721908569,9.5262804031372,0.0,0.241395398974419,6.43787002563477,0.0,5.0,,3.32179927825928,990.049987792969,0.0,,,,0.0654083490371704,0.114277958869934,0.94087940454483,2.0,0.142857149243355,,0.0,0.0,0.333333343267441,5.0,2.0,,0.0,28.0,20.6289024353027,0.0,2.94168281555176,21.076473236084,0.0,1.0,1110.07092285156,0.0,28.9346904754639,4.0,1285.29052734375,,13.1209554672241,31.3496513366699,0.0
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.577350258827209,408.580535888672,3.78769373893738,2.66418385505676,0.0,0.0,264.953247070312,3.3650438785553,0.0,60.876350402832,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,4.1258978843689,0.157134845852852,0.333333343267441,2.2296154499054,0.0,0.123928338289261,0.666666686534882,0.136082768440247,0.0,0.0,0.122796855866909,0.0,0.0,2.0,0.0,1.47140455245972,0.0,0.0,0.823732376098633,4.0,0.0,0.0,0.439643979072571,0.273011863231659,0.0,0.0453609228134155,0.0,0.0,36.0,,0.250457733869553,,,-0.0724458023905754,34.1399993896484,,0.81649661064148,-0.0126350112259388,0.0,0.760079681873322,0.0,-0.0102426623925567,0.0,0.0,,0.0,1.13807117938995,0.0,-0.112593859434128,0.0,62.0,0.0,,,4.0,,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,0.0,,1.79999995231628,88.0199966430664,0.0,,,,0.0277777779847383,0.0226804614067078,0.359843552112579,0.0,0.200000002980232,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,9.54893779754639,0.0,0.333333343267441,8.66418361663818,0.0,0.0,325.779174804688,1.0,11.3283681869507,0.0,348.132080078125,,5.98312759399414,8.32836818695068,0.0
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,188.574081420898,3.41421365737915,3.33209204673767,1.0,0.0,142.990936279297,2.06066012382507,0.0,96.9955673217773,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.676776707172394,3.0,0.0,0.353553384542465,4.7232346534729,0.0,0.176776692271233,2.67316436767578,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,0.0,1.39193475246429,0.0,0.0,0.698135018348694,3.80735492706299,0.0,0.0,0.359053403139114,0.170555755496025,0.0,0.0527046285569668,0.0,0.0,22.0,0.0,0.0898816660046577,0.0,0.0,-0.0312512777745724,20.2299995422363,0.0,0.0,-0.0216246005147696,0.0,0.0,0.0,0.00188035704195499,0.0,0.0,0.0,0.0,0.0,0.0,0.0119093786925077,0.0,56.0,0.0,0.0,0.0,2.0,0.0,54.0,0.0,5.67623996734619,0.5,0.0,0.0,0.0,7.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,6.0,282.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.871453404426575,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,1.0,0.0,4.0,7.77446889877319,0.0,0.0,6.33209180831909,0.0,0.0,251.791549682617,0.0,5.33209180831909,2.0,227.925369262695,0.0,5.5355339050293,4.33209180831909,0.0
-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%2C1-2H3,1.41957592964172,1910.88977050781,8.59346580505371,46.1238098144531,2.0,0.176776692271233,1798.82666015625,7.32878637313843,0.0,1452.2431640625,0.0,5.23523759841919,0.0,,0.0,0.0,4.01741123199463,3.0,0.0,2.57637596130371,14.3969869613647,3.89029359817505,1.54124927520752,11.1060810089111,0.5,6.37894535064697,0.833333313465118,2.58399653434753,0.16666667163372,0.836242616176605,5.63368225097656,0.335410207509995,2.60468912124634,0.0,0.0,11.2886247634888,0.0,0.478091448545456,9.15103435516357,5.16992521286011,0.0,0.0,8.21018314361572,5.11293649673462,2.0,4.05038070678711,0.0,2.44117069244385,82.0,0.0,0.341792225837708,,,-0.258440911769867,110.959999084473,,2.27692127227783,0.201358571648598,0.0,3.26561498641968,0.0,-0.194342568516731,0.0,0.0,,0.0,2.90467572212219,0.0,0.0954204350709915,0.0,708.0,0.0,0.0,,0.0,0.0,307.0,0.0,5.32517290115356,0.454545468091965,0.0,0.0,0.0833333358168602,16.0555553436279,5.51069116592407,0.0,0.142258897423744,8.22684288024902,0.0,4.0,,6.14400005340576,850.070007324219,0.0,0.0,,,0.0277777779847383,0.0655177310109138,0.681429505348206,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,22.0,51.2953643798828,0.0,0.333333343267441,42.2656745910645,0.0,0.0,1418.84057617188,0.0,58.8993225097656,4.0,1551.7314453125,0.0,13.4328746795654,49.6327514648438,0.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.288675129413605,309.035888671875,3.3938467502594,1.33209192752838,0.0,0.0,183.180419921875,2.74318218231201,0.0,28.9534301757812,0.0,1.89384686946869,0.0,,0.0,0.0,1.30671286582947,0.0,0.0,0.901047587394714,3.83396482467651,0.086066298186779,0.20412415266037,2.13429045677185,0.0,0.0745356008410454,0.333333343267441,0.0745356008410454,0.0,0.0,0.0573775321245193,0.0,0.0,0.0,0.0,1.33554911613464,0.0,0.0,0.756193578243256,3.80735492706299,0.0,0.0,0.427994102239609,0.242140486836433,1.0,0.0286887660622597,0.0,0.0,30.0,,0.0549920089542866,,,-0.0175801925361156,20.2299995422363,,0.40824830532074,-0.00918847601860762,0.0,0.433012694120407,0.0,-0.000699272553902119,0.0,0.0,,0.0,0.40824830532074,0.0,-2.80631793430075e-05,0.0,42.0,0.0,,,0.0,,45.0,0.0,6.08364343643188,0.25,,0.0,0.102062076330185,5.14285707473755,3.04182171821594,0.0,0.102062076330185,2.34375,0.0,5.0,,1.5,127.01000213623,0.0,,,,0.0320750139653683,0.0143443830311298,0.456960737705231,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,5.0,7.77446889877319,0.0,0.0,7.33209180831909,0.0,0.0,270.770050048828,0.0,8.66418361663818,0.0,280.435668945312,,5.11288404464722,5.66418409347534,0.0
-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,1.90403020381927,1091.09545898438,7.371009349823,13.3320922851562,4.0,0.25,925.209045410156,6.83991765975952,0.0,787.005798339844,0.0,3.98598146438599,0.0,0.0,0.0,1.0,2.12475252151489,4.0,0.0,1.21653461456299,11.2147979736328,1.11366438865662,1.12832462787628,6.02148389816284,0.0,0.893750965595245,0.833333313465118,1.07542383670807,1.57018625736237,0.456948459148407,0.51108193397522,0.0912870913743973,8.21028804779053,2.0,0.0,4.9705982208252,0.0,2.80009412765503,2.67428755760193,5.0,0.0,1.31000518798828,1.40342795848846,0.717503070831299,0.0,0.61377340555191,0.0,0.223943501710892,68.0,0.0,0.0848287791013718,0.0,0.0,-0.022271515801549,20.2299995422363,0.0,2.15403032302856,-0.0212020892649889,0.0,1.84424364566803,0.0,-0.00853828620165586,1.0,0.0,0.0,2.0,1.09887707233429,0.0,0.0061208033002913,1.0,562.0,0.0,0.0,0.0,3.0,0.0,254.0,0.0,7.21301317214966,0.454545468091965,0.0,0.0,0.0,16.0,4.95931768417358,0.0,0.0,8.14404392242432,2.52457308769226,0.0,0.0,9.953125,1441.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.811188697814941,0.0,0.0,0.0,0.0,0.0,0.0,3.0,4.0,1.0,0.0,16.0,16.7744693756104,0.0,0.25,15.3320922851562,0.353553384542465,1.0,919.804077148438,0.0,19.9962768554688,4.0,943.68994140625,0.0,12.6044483184814,16.6641845703125,0.0
-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,,,,24.3286151885986,0.0,,,,,,0.0,,,,0.0,0.0,,5.0,0.0,,,,,,0.0,,0.800000011920929,,0.0,,,,0.0,0.0,0.0,,,0.0,,5.08746290206909,,0.0,,,1.0,,0.0,,86.0,0.0,0.350620776414871,,,-0.186299592256546,55.0900001525879,,,0.0318580716848373,0.0,,,-0.125697672367096,0.0,0.0,,1.0,,,0.197771072387695,0.0,544.0,,0.0,,0.0,0.0,255.0,0.0,14.5337781906128,0.444444447755814,0.0,,,13.4320983886719,7.61336517333984,,,5.76000022888184,0.0,5.0,,4.0,884.049987792969,,0.0,,,,,0.724319577217102,1.0,1.5,,0.0,0.0,0.0,5.0,3.0,,0.0,22.0,25.8111476898193,0.0,0.25,27.8375396728516,0.0,0.0,,0.0,32.1578102111816,3.0,,0.0,,28.274356842041,0.0
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.666666686534882,258.468414306641,2.64273452758789,0.0,2.0,0.0,142.002975463867,2.48803377151489,0.333333343267441,0.0,0.0,1.33333337306976,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.41421365737915,0.603553414344788,0.0,1.95710682868958,0.0,0.0,0.5,0.353553384542465,2.28942847251892,0.0,0.0,0.0,0.0,2.0,0.0,1.56066012382507,0.125,5.65685415267944,0.728553414344788,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.00322314188815653,0.0,0.0,-0.000661304569803178,0.0,0.0,1.33333337306976,-0.00161157094407827,0.0,0.0,0.0,0.000661304569803178,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,195.0,0.0,0.0,0.0,0.0,0.0,0.0,0.600204646587372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,6.0,0.0,1.0,5.0,0.0,2.0,265.777587890625,0.0,6.0,2.0,249.354232788086,0.0,5.154700756073,4.0,0.0
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.288675129413605,240.170623779297,2.8938467502594,0.0,1.0,0.0,58.1336135864258,2.38962864875793,0.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,1.12993609905243,2.0,0.0,0.288675129413605,3.8998122215271,0.227670907974243,0.0,2.20517730712891,0.0,0.176776692271233,0.5,0.20412415266037,0.0,0.0,0.0,0.0,0.81649661064148,0.0,0.0,1.62030005455017,0.0,1.0,0.901708245277405,3.58496260643005,0.0,0.0,0.495812296867371,0.117851130664349,0.0,0.0,0.0,0.0,26.0,0.0,0.239799708127975,0.0,0.0,-0.177006289362907,26.0300006866455,0.0,0.40824830532074,0.0592698305845261,0.0,0.433012694120407,0.0,-0.00216339901089668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,0.144337564706802,0.0,0.0,0.0,1.0,29.0,0.0,0.5,0.333333343267441,0.0,0.0,0.144337564706802,4.16666650772095,1.41421353816986,0.0,0.0,1.63265311717987,0.0,0.0,0.0,0.979591846466064,195.020004272461,0.0589255653321743,0.0,1.0,0.0,0.0589255653321743,0.0,0.524207830429077,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,7.13445711135864,0.0,0.0,6.99655437469482,0.0,0.0,207.107940673828,0.0,8.21792888641357,2.0,214.032730102539,0.0,4.40577745437622,2.33209204673767,0.0
-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%2C1-4H3,0.673540234565735,1364.93688964844,9.26107978820801,29.649133682251,4.0,0.0,1439.69506835938,6.94907760620117,0.136082768440247,1240.61547851562,0.0,5.71924829483032,0.0,,0.0,0.0,4.56478214263916,4.0,0.0,3.42327094078064,12.1161212921143,0.612214744091034,2.07142686843872,6.24940156936646,1.08148372173309,0.859746098518372,1.0,0.28673329949379,0.773526012897491,1.32377338409424,0.95635324716568,0.0,4.28463840484619,0.0,0.0,4.05671739578247,0.0240562614053488,3.97737908363342,2.75565338134766,5.24792766571045,0.0,0.0,1.8116819858551,1.16205608844757,4.0,0.621584832668304,0.0,0.338327020406723,84.0,0.0,0.708250761032104,0.0,,-0.404155343770981,48.9500007629395,,1.85495853424072,-0.0678271874785423,0.0,3.24797606468201,0.0,0.195240318775177,0.0,0.0,,1.0,4.310142993927,0.0,-0.0913306251168251,0.0,806.0,0.0,0.0,,0.0,1.0,347.0,0.0,5.32817316055298,0.5,0.0,0.0,0.0555555559694767,17.0526313781738,7.54479265213013,0.0,0.157134845852852,9.83364868164062,0.0,2.0,,5.47919130325317,1422.05004882812,0.0,0.0,,,0.020833333954215,0.0402469076216221,0.865444719791412,0.0,0.0,,0.0,0.0,0.0,5.0,1.0,,0.0,26.0,22.4578647613525,0.0,3.53277564048767,21.989107131958,0.0,0.0,978.4990234375,0.0,25.6570148468018,3.0,1075.9560546875,0.0,14.0875759124756,30.3721370697021,0.0
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.70412415266037,582.686279296875,5.23638200759888,10.1587371826172,0.0,0.0,482.127716064453,4.43307065963745,0.16666667163372,244.188049316406,0.0,3.41157078742981,0.0,,0.0,0.0,2.26314687728882,0.0,0.0,1.55943465232849,5.55870962142944,0.340352326631546,1.06115663051605,2.93449974060059,0.0,0.295987874269485,0.75,0.208028450608253,0.0,0.582466721534729,0.248114690184593,0.0,0.0,0.0,0.0,1.96649312973022,0.0124225998297334,0.0,1.23998939990997,4.45943164825439,0.0,0.0,0.674605369567871,0.408430278301239,2.0,0.167441725730896,0.0,0.047724973410368,50.0,,0.194561034440994,,,-0.0550956837832928,51.2099990844727,,1.53323936462402,-0.0229310318827629,0.0,1.58155786991119,0.0,0.00309319095686078,0.0,0.0,,1.0,1.48758697509766,0.0,0.0194506403058767,0.0,162.0,0.0,,,1.0,,113.0,0.0,4.88359355926514,0.428571432828903,,0.0,0.0833333358168602,9.09090900421143,6.59753942489624,0.0,0.107038088142872,4.13265323638916,0.0,4.0,,2.5,146.039993286133,0.0,,,,0.0277777779847383,0.0284601077437401,0.707450389862061,0.0,0.650697648525238,,0.0,0.0,0.0,5.0,0.0,,0.0,13.0,13.6833953857422,0.0,0.333333343267441,12.6052093505859,0.0,1.0,428.495727539062,0.0,16.1031150817871,0.0,472.4013671875,,8.26758480072021,15.3249225616455,0.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.20412415266037,444.308013916016,3.9318516254425,3.0,1.0,0.0,321.839263916016,2.91228413581848,0.0,118.681030273438,0.0,2.30209517478943,0.0,,0.0,0.0,1.59538793563843,1.0,0.0,1.10517168045044,5.09385824203491,0.253933906555176,0.348461717367172,2.97134375572205,0.0,0.253933906555176,0.666666686534882,0.117851130664349,0.0,0.144337564706802,0.169289261102676,0.0,2.00414514541626,0.0,0.0,1.83915197849274,0.0,0.5,1.25107300281525,4.0,0.0,0.0,0.713712811470032,0.407100260257721,1.0,0.123928338289261,0.0,0.0453609228134155,34.0,,0.00121357454918325,,,-0.000279268540907651,0.0,,0.492799282073975,-0.000278649618849158,0.0,0.594861328601837,0.0,-4.63812102680095e-05,0.0,0.0,,1.0,0.492799282073975,0.0,-2.44767352342024e-06,0.0,64.0,0.0,,,0.0,,60.0,0.0,7.73231601715088,0.400000005960464,,0.0,0.102062076330185,6.125,3.96540641784668,0.0,0.0721687823534012,3.11111116409302,0.0,5.0,,1.79999995231628,268.0,0.0,,,,0.0320750139653683,0.0226804614067078,0.843566119670868,0.0,0.0,,0.0,0.0,0.0,5.0,1.0,,0.0,7.0,8.0,0.0,0.0,8.0,0.0,0.0,380.579162597656,,9.0,1.0,395.764465332031,,5.81999111175537,7.0,0.0
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,188.574081420898,3.41421365737915,3.33209204673767,1.0,0.0,142.990936279297,2.06066012382507,0.0,96.9955673217773,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.676776707172394,3.0,0.0,0.353553384542465,4.7232346534729,0.0,0.176776692271233,2.67316436767578,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.91925978660583,0.0,0.0,1.39193475246429,0.0,0.0,0.698135018348694,3.80735492706299,0.0,0.0,0.359053403139114,0.170555755496025,0.0,0.0527046285569668,0.0,0.0,22.0,0.0,0.0898816660046577,0.0,0.0,-0.0312512777745724,20.2299995422363,0.0,0.0,-0.0216246005147696,0.0,0.0,0.0,0.00188035704195499,0.0,0.0,0.0,0.0,0.0,0.0,0.0119093786925077,0.0,56.0,0.0,0.0,0.0,2.0,0.0,54.0,0.0,5.67623996734619,0.5,0.0,0.0,0.0,7.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,6.0,282.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.871453404426575,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,1.0,0.0,4.0,7.77446889877319,0.0,0.0,6.33209180831909,0.0,0.0,251.791549682617,0.0,5.33209180831909,2.0,227.925369262695,0.0,5.5355339050293,4.33209180831909,0.0
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.20412415266037,471.319366455078,3.9318516254425,7.90347480773926,0.0,0.0,252.324783325195,2.93915748596191,0.0,174.441711425781,0.0,2.17166829109192,0.0,0.0,0.0,0.0,1.70728635787964,6.0,0.0,0.696923434734344,7.04849243164062,0.335410207509995,0.348461717367172,3.75046706199646,0.0,0.522057831287384,999.0009765625,0.15811388194561,0.0,0.144337564706802,0.291087687015533,0.0,0.0,0.0,0.0,2.61569428443909,0.0,0.0,1.76845729351044,4.16992521286011,0.0,0.0,1.36479914188385,0.569774031639099,0.0,0.291087687015533,0.0,0.12677313387394,34.0,0.0,0.141942262649536,0.0,0.0,-0.0716133192181587,3.24000000953674,0.0,0.433012694120407,-0.044579342007637,0.0,0.654647946357727,0.0,0.0684031695127487,0.0,0.0,0.0,0.0,0.348461717367172,0.0,-0.0171613190323114,0.0,8000000000.0,0.144337564706802,0.0,0.0,0.0,0.0,-1179869184.0,0.0,7.38313722610474,0.999000012874603,0.0,0.0,0.102062076330185,9.0,0.0,0.0,0.0721687823534012,4.83950614929199,0.0,0.0,0.0,2.88000011444092,369.029998779297,0.111803397536278,1.0,0.0,1.0,0.079056940972805,0.0559016987681389,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.0,24.7854957580566,0.0,0.0,10.4502935409546,0.0,0.0,409.889038085938,0.0,11.4502935409546,4.0,418.554473876953,0.0,5.81999111175537,7.44227266311646,0.0
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.40824830532074,103.070640563965,2.27005553245544,0.0,1.0,0.0,42.2271041870117,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.30902099609375,0.105409257113934,0.0,1.65204572677612,0.0,0.0,0.5,0.182574182748795,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0847235918045,0.0,1.0,0.34111151099205,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.11703085154295,0.0,0.0,-0.0255871210247278,46.25,0.0,0.40824830532074,-0.0567383207380772,0.0,0.0,0.0,0.0238100159913301,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,149.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.762305915355682,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,2.0,6.13445711135864,0.0,0.0,4.49827718734741,0.0,0.0,135.562606811523,1.0,4.8303689956665,2.0,119.192932128906,0.0,4.28445720672607,2.719651222229,0.0
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.81649661064148,381.741851806641,3.62589764595032,4.0,4.0,0.0,248.440658569336,3.3650438785553,0.0,185.932998657227,0.0,1.32136726379395,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.666666686534882,6.154700756073,0.333333343267441,0.0,2.91068363189697,0.0,0.16666667163372,0.666666686534882,0.577350258827209,1.62865054607391,0.0,0.333333343267441,0.0,3.26598644256592,2.0,0.0,2.48803377151489,0.0,4.0,0.75,4.0,0.0,0.0,0.333333343267441,0.333333343267441,0.0,0.0,0.0,0.0,30.0,0.0,0.00670999940484762,0.0,0.0,-0.00372301391325891,0.0,0.0,0.577350258827209,0.00121886190026999,0.0,0.333333343267441,0.0,0.000971426081378013,0.0,0.0,0.0,2.0,0.666666686534882,0.0,-0.0045738616026938,0.0,74.0,0.0,0.0,0.0,2.0,0.0,56.0,0.0,1.0,0.400000005960464,0.0,0.0,0.0,8.0,2.82842707633972,0.0,0.0,3.9375,0.0,0.0,0.0,7.19999980926514,385.0,0.0,0.0,0.0,0.0,0.0,0.0,0.707610785961151,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,5.0,8.0,0.0,0.333333343267441,7.0,0.0,0.0,387.452789306641,0.0,8.0,4.0,369.910003662109,0.0,6.56891393661499,5.0,0.0
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.942809045314789,803.541687011719,4.60906076431274,16.4316291809082,0.0,0.0,656.758361816406,4.380539894104,0.333333343267441,259.969329833984,0.0,3.42994904518127,0.0,,0.0,0.0,2.10210156440735,0.0,0.0,1.57683420181274,6.31691455841064,0.92061972618103,0.601579308509827,3.23580765724182,0.0,0.738453805446625,0.666666686534882,0.456426292657852,0.0,0.111111111938953,0.889094352722168,0.0,0.0,0.0,0.0,2.56943154335022,0.123809523880482,0.0,1.73962295055389,4.32192802429199,0.0,0.0,0.841646730899811,0.51725047826767,4.0,0.168355166912079,0.0,0.0309523809701204,48.0,0.0,0.181664764881134,,,-0.0240414384752512,40.4599990844727,,2.15380668640137,-0.0577391237020493,0.0,2.17273211479187,0.0,-0.0239803940057755,0.0,0.0,,0.0,3.37359476089478,0.0,-0.0330932587385178,0.0,111.0,0.0,0.0,,0.0,0.0,80.0,0.0,0.333333343267441,0.400000005960464,0.0,0.0,0.0555555559694767,8.10000038146973,5.65685415267944,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.75,106.040000915527,0.0,0.0,,,0.020833333954215,0.0658794566988945,0.579173505306244,0.0,0.333333343267441,,0.0,0.0,0.0,6.0,0.0,,0.0,13.0,26.9744453430176,0.0,3.30192732810974,14.5676584243774,0.0,0.0,558.199890136719,0.0,23.1353168487549,0.0,620.203002929688,0.0,7.72361469268799,30.6225395202637,0.0
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.492799282073975,654.420471191406,4.8256983757019,7.33237028121948,2.0,0.0,529.602111816406,3.92647814750671,0.0,322.82080078125,0.0,2.7419216632843,0.0,,0.0,0.0,2.23016285896301,1.0,0.0,1.4678041934967,6.51650762557983,0.328263133764267,0.788948774337769,3.63202738761902,0.0,0.43341326713562,1.0,0.25,0.16666667163372,0.260110020637512,0.39789667725563,0.0,3.11784672737122,0.0,0.0,2.39980983734131,0.0,1.54438960552216,1.39897406101227,4.32192802429199,0.0,0.0,0.959148287773132,0.535475373268127,2.0,0.255924791097641,0.0,0.0706728920340538,44.0,,0.0506902299821377,,,-0.025633567944169,12.0299997329712,,0.777317047119141,-0.00412892922759056,0.0,1.21420383453369,0.0,0.0080105010420084,0.0,0.0,,1.0,1.30219197273254,0.0,-0.00626318762078881,0.0,124.0,0.0,,,0.0,,92.0,0.0,4.32963848114014,0.5,,0.0,0.0833333358168602,8.10000038146973,5.67623996734619,0.0,0.142258897423744,4.0,0.0,4.0,,2.65088748931885,439.010009765625,0.0,,,,0.0277777779847383,0.0416666679084301,0.818899035453796,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,10.0,10.3599882125854,0.0,0.5,10.3323707580566,0.0,0.0,519.255737304688,,12.498556137085,3.0,551.062561035156,,7.39734125137329,10.3323707580566,0.0
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.577350258827209,762.90283203125,8.70190715789795,17.9925518035889,2.0,0.0,721.759643554688,6.48636436462402,0.0,668.157836914062,0.0,4.20679569244385,0.0,0.0,0.0,0.0,2.96697902679443,10.0,0.0,1.56472265720367,11.7040605545044,0.16666667163372,1.01803767681122,7.01516723632812,0.090909093618393,0.201184466481209,0.875,0.117851130664349,0.0666666701436043,0.657361328601837,0.142258897423744,0.0,3.19239592552185,2.0,0.0,4.23136281967163,0.0,0.666666686534882,2.62245202064514,5.16992521286011,0.0,0.0,1.71209478378296,1.00230050086975,0.0,0.620345115661621,0.0,0.376150250434875,70.0,0.0,0.53695148229599,0.0,0.0,-0.333634793758392,52.5999984741211,2.0,0.81649661064148,0.117190361022949,0.0,0.98559856414795,0.0,-0.0435490682721138,0.0,0.0,0.0,0.0,0.696923434734344,0.0,-0.00943206343799829,0.0,891.0,0.0,0.0,0.0,0.0,0.0,388.0,0.0,12.6958742141724,0.466666668653488,0.0,0.0,0.0,18.0,5.08435297012329,0.0,0.0,13.4320983886719,0.0,0.0,0.0,13.2871971130371,1543.0400390625,0.0,0.0,2.0,0.0,0.0,0.0,0.50250244140625,0.0,0.090909093618393,0.0,0.852802872657776,0.0,0.0,0.0,8.0,0.0,0.0,17.0,21.0978755950928,0.0,0.111111111938953,18.9925518035889,0.0,2.0,746.705932617188,0.0,21.5414905548096,4.0,741.867126464844,0.0,13.6399822235107,18.9925518035889,0.0
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,54.120532989502,2.41421365737915,1.35998809337616,0.0,0.0,29.114709854126,1.35355341434479,0.0,10.7764472961426,0.25,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,1.0,0.0,0.0,2.60153388977051,0.0,0.0,1.15432035923004,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.493004471063614,0.0,0.0,0.15811388194561,3.32192802429199,0.0,0.0,0.0353553406894207,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.231628805398941,0.0,0.0,-0.0080125154927373,47.5800018310547,0.0,0.0,-0.100561283528805,0.0,0.0,0.0,-0.0751581862568855,0.0,0.0,0.0,0.0,0.0,0.0,0.0679175853729248,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,16.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.655431747436523,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,2.0,5.71997594833374,2.0,0.0,4.33237028121948,0.0,0.0,88.4239807128906,0.0,3.33237051963806,0.0,75.6592254638672,2.0,4.12132024765015,2.33237051963806,0.0
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.93403172492981,1353.38110351562,5.32649993896484,5.66418409347534,0.0,0.0,1026.94812011719,5.2898383140564,0.19245009124279,285.347045898438,0.0,4.69813776016235,0.0,0.0,0.0,0.0,4.19731521606445,5.0,0.0,3.73612689971924,6.75318336486816,1.51740801334381,2.39275622367859,4.86395740509033,0.0,2.68967580795288,0.666666686534882,0.764964818954468,0.0,1.64162373542786,3.83268976211548,0.0,0.0,1.0,0.0,4.70677804946899,0.0680413842201233,0.0,3.94280910491943,4.45943164825439,0.0,0.0,3.64862942695618,3.05985927581787,0.0,1.95335066318512,0.0,1.23965048789978,66.0,0.0,0.117957569658756,0.0,0.0,-0.025341572239995,17.0699996948242,1.0,2.16212153434753,-0.0262378212064505,0.0,3.5809805393219,0.0,-0.00696497270837426,0.0,0.0,0.0,0.0,5.53957986831665,0.0,-0.000417841045418754,4.0,126.0,0.0,0.0,0.0,0.0,0.0,101.0,0.0,4.35275268554688,0.400000005960464,0.0,0.0,0.247193872928619,6.50887584686279,13.6409406661987,0.0,0.617830872535706,2.02500009536743,0.0,0.0,0.0,0.816326558589935,619.010009765625,0.0,0.0,0.0,0.0,0.232307806611061,0.503899335861206,0.372053116559982,4.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0,0.0,0.0,16.0,11.7744693756104,0.0,5.29611921310425,13.3320922851562,0.0,0.0,735.814514160156,0.0,20.6641845703125,0.0,905.466735839844,0.0,7.42228507995605,17.3283672332764,0.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.788675129413605,590.271484375,4.69837713241577,12.8885631561279,0.0,0.0,457.109893798828,4.27587413787842,0.16666667163372,231.102996826172,0.0,2.91976571083069,0.0,,0.0,0.0,2.08652830123901,0.0,0.0,1.57210290431976,5.70700454711914,0.387792229652405,0.603098630905151,2.97706913948059,0.0,0.413243144750595,0.666666686534882,0.300785630941391,0.0,0.328532844781876,0.394697576761246,0.0,0.0,0.0,0.0,2.17341661453247,0.0124225998297334,0.0,1.25411629676819,4.32192802429199,0.0,0.0,0.774217426776886,0.444135636091232,2.0,0.147373199462891,0.0,0.0402064956724644,46.0,0.0,0.0840796306729317,,,-0.00257960730232298,34.1399993896484,,1.38960480690002,-0.00837613362818956,0.0,1.52280783653259,0.0,-0.0256409123539925,0.0,0.0,,0.0,1.98179233074188,0.0,-0.0334631837904453,0.0,117.0,0.0,,,0.0,0.0,80.0,0.0,3.53277564048767,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,5.11154460906982,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,106.040000915527,0.0,,,,0.0277777779847383,0.043919637799263,0.607046842575073,0.0,0.5,,0.0,0.0,0.0,6.0,0.0,,0.0,11.0,19.6216793060303,0.0,0.5,13.2248544692993,0.0,0.0,441.793731689453,0.0,18.6744976043701,0.0,482.695373535156,0.0,7.56047773361206,16.5642127990723,0.0
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.971404492855072,752.506042480469,5.10906076431274,14.0547485351562,0.0,0.0,629.526062011719,4.7717170715332,0.333333343267441,300.232696533203,0.0,3.58154726028442,0.0,,0.0,0.0,2.19468545913696,0.0,0.200000002980232,1.74405467510223,6.20700454711914,0.645722270011902,0.978095650672913,3.18241095542908,0.0,0.556003272533417,1.0,0.358800143003464,0.0,0.336287319660187,0.587847352027893,0.0,0.0,0.0,0.0,2.37012577056885,0.0669770687818527,0.0,1.52217960357666,4.45943164825439,0.0,0.0,0.804396867752075,0.491932690143585,3.0,0.188189432024956,0.0,0.0505683682858944,52.0,0.0,0.103906683623791,,,-0.00255766417831182,60.1599998474121,,2.12630128860474,-0.0188367776572704,0.0,2.02068448066711,0.0,-0.0094991372898221,0.0,0.0,,0.0,2.72215032577515,0.0,-0.050866961479187,0.0,152.0,0.0,0.0,,0.0,0.0,99.0,0.0,1.65096366405487,0.5,,0.0,0.0680413842201233,9.09090900421143,5.85380077362061,0.0,0.175366476178169,3.59999990463257,0.0,3.0,,2.21453285217285,146.050003051758,0.0,,,,0.0240562614053488,0.0519244112074375,0.574429869651794,0.0,0.5,,0.0,0.0,0.0,6.0,0.0,,0.0,14.0,20.98166847229,0.0,1.65096366405487,14.3910398483276,0.0,0.0,527.329528808594,1.0,21.0068683624268,0.0,586.346557617188,0.0,8.43072128295898,22.3388557434082,0.0
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,35.2178611755371,1.91421353816986,0.0,1.0,0.0,14.790958404541,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.47177743911743,0.0,0.0,1.03554916381836,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.373668938875198,0.0,0.0,0.115470051765442,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0278645977377892,0.0,0.0,0.0015789350727573,32.5900001525879,0.0,0.0,-0.0120510468259454,0.0,0.0,0.0,-0.00346018653362989,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,1.0,0.0,1.0,0.0,14.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.652936279773712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.13445711135864,0.0,0.0,3.719651222229,0.0,1.0,73.0121459960938,0.0,2.49827718734741,1.0,56.7171516418457,0.0,3.41421365737915,1.33209192752838,0.0
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.6910440325737,679.777954101562,4.73638200759888,12.674220085144,0.0,0.0,553.189270019531,4.06383609771729,0.117851130664349,257.094512939453,0.0,3.14904141426086,0.0,,0.0,0.0,2.21913194656372,0.0,0.0,1.67126762866974,5.79875659942627,0.476471155881882,0.587806642055511,3.05296468734741,0.0,0.50006091594696,0.666666686534882,0.336865305900574,0.0,0.212378948926926,0.527648627758026,0.0,0.0,0.0,0.0,2.2574245929718,0.0215165745466948,0.0,1.35164141654968,4.32192802429199,0.0,0.0,0.800312936306,0.487526714801788,3.0,0.152287214994431,0.0,0.0286874156445265,46.0,0.0,0.22220940887928,,,-0.068333700299263,37.2999992370605,,1.4182003736496,0.0103888707235456,0.0,1.83720648288727,0.0,-0.0687914490699768,0.0,0.0,,1.0,2.34755921363831,0.0,-0.0397771596908569,0.0,115.0,0.0,,,1.0,0.0,80.0,0.0,2.62074136734009,0.400000005960464,,0.0,0.0680413842201233,8.10000038146973,7.48569059371948,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.99111115932465,135.029998779297,0.0,,,,0.0240562614053488,0.0519244112074375,0.564663052558899,0.0,0.25,,0.0,0.0,0.0,5.0,0.0,,0.0,12.0,19.2616920471191,0.0,1.65096366405487,12.6159210205078,0.0,1.0,493.759979248047,0.0,17.8997497558594,0.0,543.41748046875,,7.56047773361206,17.5639343261719,0.0
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,428.315948486328,5.41421365737915,7.16618537902832,1.0,0.0,378.086212158203,3.47487378120422,0.0,324.249298095703,0.0,2.20710682868958,0.0,0.0,0.0,0.0,1.38388347625732,9.0,0.0,0.853553414344788,7.94131135940552,0.0,0.515165030956268,5.11535501480103,0.0,0.0,1.0,0.0,0.0,0.301776707172394,0.0,0.0,2.17015647888184,0.0,0.0,3.26354885101318,0.0,0.0,2.05767750740051,4.45943164825439,0.0,0.0,1.2782210111618,0.778838753700256,0.0,0.462333828210831,0.0,0.264419376850128,38.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,220.0,0.0,0.0,0.0,0.0,0.0,150.0,0.0,13.1851243972778,0.5,0.0,0.0,0.0,11.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,10.0,979.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.598388195037842,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.0,0.0,8.0,11.3599882125854,0.0,0.0,10.1661853790283,0.0,0.0,497.798522949219,1.0,9.16618537902832,2.0,470.896453857422,0.0,8.3639612197876,8.16618537902832,0.0
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.288675129413605,320.554992675781,4.30806064605713,5.33209180831909,1.0,0.0,263.316528320312,3.009202003479,0.0,188.75129699707,0.0,1.99740028381348,0.0,0.0,0.0,0.0,0.946923434734344,4.0,0.0,0.535074770450592,5.9303412437439,0.117254346609116,0.348461717367172,3.45090413093567,0.0,0.082911342382431,0.75,0.0912870913743973,0.142857149243355,0.102062076330185,0.0586271733045578,0.0,3.37701892852783,0.0,1.0,2.17824625968933,0.0,0.63245552778244,1.27350127696991,4.16992521286011,0.0,0.0,0.671020090579987,0.339981645345688,0.0,0.17838516831398,0.0,0.0416666679084301,32.0,0.0,0.094791166484356,0.0,0.0,-0.0441078767180443,20.2299995422363,0.0,0.492799282073975,-0.00416907155886292,0.0,0.348461717367172,0.0,0.000961046782322228,0.0,0.0,0.0,0.0,0.246399641036987,0.0,-7.7647615398746e-05,0.0,110.0,0.0,0.0,0.0,0.0,0.0,85.0,0.0,4.83240985870361,0.428571432828903,0.0,0.0,0.0,9.0,2.64805960655212,0.0,0.0,6.125,0.0,0.0,0.0,5.87755107879639,412.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.745338261127472,1.0,0.0,0.0,0.0,1.0,0.0,0.0,5.0,1.0,1.0,7.0,9.77446937561035,1.0,0.0,8.33209228515625,0.0,0.0,348.017974853516,0.0,8.66418361663818,1.0,333.520843505859,0.0,7.11288404464722,7.66418409347534,0.0
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,603.118774414062,6.91421365737915,10.1661853790283,1.0,0.0,552.595642089844,4.5355339050293,0.0,498.20947265625,0.0,2.95710682868958,0.0,0.0,0.0,0.0,1.91421353816986,12.0,0.0,1.22855341434479,10.0626316070557,0.0,0.780330061912537,6.61535501480103,0.0,0.0,0.857142865657806,0.0,0.0,0.489276707172394,0.0,0.0,2.26892328262329,0.0,0.0,4.32420921325684,0.0,0.0,2.80767750740051,4.80735492706299,0.0,0.0,1.80855107307434,1.15383875370026,0.0,0.727498888969421,0.0,0.451919376850128,50.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,455.0,0.0,0.0,0.0,0.0,0.0,254.0,0.0,19.1782283782959,0.461538463830948,0.0,0.0,0.0,14.0,0.0,0.0,0.0,13.0,0.0,0.0,0.0,13.0909090042114,1582.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.764281213283539,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.0,0.0,0.0,11.0,14.3599882125854,0.0,0.0,13.1661853790283,0.0,0.0,672.7998046875,1.0,12.1661853790283,2.0,645.845764160156,0.0,10.4852809906006,11.1661853790283,0.0
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.90824830532074,1105.35046386719,7.75402021408081,17.1587371826172,0.0,0.0,984.257629394531,6.76456069946289,0.16666667163372,720.509521484375,0.0,5.22563219070435,0.0,,0.0,0.0,3.9848473072052,0.0,0.0,3.10964512825012,8.36811065673828,0.415133714675903,1.85924303531647,4.72905445098877,0.0,0.450136780738831,1.0,0.247886165976524,0.0,1.21756958961487,0.434214740991592,0.0,0.0,0.0,0.0,3.16612553596497,0.0124225998297334,0.0,2.02644681930542,5.0,0.0,0.0,1.26051509380341,0.80852085351944,3.0,0.321238815784454,0.0,0.172450825572014,78.0,0.0,0.17431016266346,1.0,,-0.0481340959668159,43.3699989318848,,1.85349261760712,-0.0235756859183311,0.0,2.2657356262207,0.0,-0.00190581427887082,0.0,0.0,,0.0,2.58970403671265,0.0,-0.0435391068458557,0.0,489.0,0.0,0.0,,0.0,0.0,259.0,0.0,11.3306121826172,0.5,0.0,0.0,0.185395404696465,12.4567470550537,10.1704950332642,0.0,0.179206877946854,6.07438039779663,0.0,9.0,,3.76923084259033,436.040008544922,0.0,0.0,,,0.0598527938127518,0.0368574000895023,0.866321802139282,0.0,0.5,,0.333333343267441,0.0,0.0,12.0,0.0,,0.0,20.0,18.6833953857422,0.0,0.965489387512207,18.9373016357422,0.0,0.0,776.751037597656,0.0,25.0993919372559,0.0,870.105224609375,0.0,11.3804693222046,22.989107131958,0.0
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.20710682868958,292.965393066406,3.12132024765015,1.0,2.0,0.25,174.417388916016,2.87132024765015,0.0,24.9295864105225,0.0,1.91421353816986,0.0,0.0,0.0,0.0,0.25,1.0,0.0,0.0,4.73167085647583,0.626202881336212,0.0,2.32294201850891,0.0,0.272406101226807,1.0,0.525750935077667,0.908560276031494,0.0,0.0,0.079056940972805,3.30192732810974,0.0,1.0,1.77174508571625,0.0,0.0,0.999393343925476,3.80735492706299,0.0,1.88988161087036,0.102062076330185,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.0844352319836617,0.0,0.0,-0.0301410686224699,20.2299995422363,0.0,1.70710682868958,-0.0126671520993114,0.0,1.0,0.0,0.000635935924947262,1.0,0.0,0.0,0.0,0.0,0.0,-4.53322791145183e-05,1.0,44.0,0.0,0.0,0.0,0.0,0.0,34.0,0.0,0.5,0.5,0.0,0.0,0.0,7.0,0.0,0.0,0.0,2.34375,2.0,0.0,0.0,2.66666674613953,214.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.768234312534332,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,1.0,1.0,6.0,7.77446889877319,1.0,0.0,6.33209180831909,0.0,0.0,256.9697265625,0.0,8.99627590179443,2.0,253.423736572266,0.0,5.91421365737915,6.66418409347534,0.0
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,95.8805923461914,2.41421365737915,1.16618525981903,1.0,0.0,57.0459022521973,1.35355341434479,0.0,22.8305397033691,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,3.0,0.0,0.0,3.69867062568665,0.0,0.0,2.11535501480103,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,1.14222848415375,0.0,0.0,0.557677507400513,3.32192802429199,0.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891099795699,26.0200004577637,0.0,0.0,-0.0025251773186028,0.0,0.0,0.0,-0.000195963642909192,0.0,0.0,0.0,0.0,0.0,0.0,-6.33497484159307e-06,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,205.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.760971546173096,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,5.35998821258545,0.0,0.0,4.16618537902832,0.0,0.0,156.73908996582,1.0,3.16618514060974,2.0,132.316009521484,0.0,4.12132024765015,2.16618514060974,0.0
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.471404522657394,781.005126953125,3.80453038215637,13.3053512573242,0.0,0.0,546.616271972656,3.23902487754822,0.16666667163372,115.925437927246,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,7.23732328414917,1.76811492443085,0.333333343267441,3.79131126403809,0.0,1.20980381965637,0.333333343267441,0.566946685314178,0.0,0.0833333358168602,1.17874324321747,0.0,0.0,0.0,0.0,3.12278246879578,0.321428567171097,0.0,2.73944735527039,4.0,0.0,0.0,1.00885248184204,0.573866784572601,2.0,0.218217894434929,0.0,0.107142858207226,36.0,0.0,0.0329069122672081,,,-0.00684474408626556,0.0,,1.13807117938995,-0.0162376016378403,0.0,1.04044008255005,0.0,0.00684474408626556,0.0,0.0,,0.0,1.13807117938995,0.0,-0.000215855310671031,0.0,60.0,0.0,,,0.0,0.0,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,88.0199966430664,0.0,,,,0.0277777779847383,0.109108947217464,0.482112199068069,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,8.0,94.5161819458008,0.0,1.0,19.3053512573242,0.0,0.0,617.538330078125,0.0,32.6107025146484,0.0,659.08349609375,,5.98312759399414,73.8687896728516,0.0
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.577350258827209,494.404205322266,1.73205077648163,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.1837387084961,0.0,0.0,4.39155054092407,0.0,0.0,1.0,9.41046524047852,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.1346120834351,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.031667448580265,0.0,0.0,-0.0237505864351988,0.0,0.0,0.0,0.00791686214506626,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.5,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.50368195772171,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,335.915985107422,0.0,0.0,31.6977596282959,0.0,0.0,848.63427734375,0.0,334.915985107422,0.0,724.84375,0.0,3.5773503780365,0.0,0.0
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.666666686534882,229.193252563477,2.64273452758789,0.0,0.0,0.0,118.14525604248,2.48803377151489,0.333333343267441,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.29235076904297,0.497946888208389,0.0,2.07158923149109,0.0,0.0,0.5,0.435703456401825,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.78220152854919,0.0829925015568733,0.0,0.620096862316132,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,1.0,0.221600770950317,0.0,0.0,-0.0728827565908432,44.0800018310547,0.0,1.33333337306976,-0.110800169408321,0.0,0.0,0.0,0.0728825405240059,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,34.0400009155273,0.0,0.0,0.0,2.0,0.0,0.0,0.534530937671661,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,22.559965133667,0.0,1.0,9.40175247192383,0.0,1.0,243.511444091797,0.0,18.6679725646973,1.0,232.625213623047,0.0,5.154700756073,14.748517036438,0.0
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.577350258827209,433.217864990234,3.78769373893738,3.0,2.0,0.0,296.664611816406,3.37694931030273,0.0,106.41577911377,0.0,2.19858479499817,0.0,0.0,0.0,0.0,1.73736357688904,2.0,0.0,0.971404492855072,5.47716236114502,0.359116762876511,0.451184451580048,3.14970850944519,0.0,0.542609035968781,0.333333343267441,0.333333343267441,0.25,0.0,0.43643194437027,0.0,1.41421353816986,0.0,0.0,2.41556549072266,0.0,2.30940103530884,1.32820570468903,4.0,0.0,0.0,0.982658863067627,0.467015862464905,0.0,0.219416096806526,0.0,0.0,36.0,0.0,0.237268537282944,0.0,0.0,-0.104425899684429,21.2600002288818,0.0,0.741581618785858,-0.124974563717842,0.0,1.09341299533844,0.0,0.101698681712151,0.0,0.0,0.0,0.0,1.02022004127502,0.0,0.00906751491129398,0.0,61.0,0.0,0.0,0.0,0.0,1.0,54.0,0.0,0.5,0.25,0.0,0.0,0.0833333358168602,6.125,2.30940103530884,0.0,0.16666667163372,2.51999998092651,0.0,0.0,0.0,1.79999995231628,385.019989013672,0.0,0.0,1.0,0.0,0.0340206921100616,0.0680413842201233,0.835808515548706,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,7.0,9.13445663452148,0.0,0.5,8.99655437469482,0.0,0.0,346.684783935547,0.0,11.660737991333,4.0,364.844573974609,0.0,5.98312759399414,7.88583660125732,0.0
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,3.12132024765015,673.202880859375,3.70710682868958,9.49855613708496,5.0,0.70710676908493,352.305419921875,5.29809713363647,0.0,373.756896972656,0.0,1.06066012382507,0.0,0.0,0.0,0.0,1.5909903049469,1.0,0.0,0.0,7.28445720672607,0.9112309217453,0.0,3.49578189849854,0.0,2.78838777542114,1.0,2.61113691329956,3.29876971244812,0.0,1.90450417995453,0.557677507400513,2.5,0.0,0.0,4.72601795196533,0.0,0.0,0.985945522785187,4.16992521286011,0.0,5.77350282669067,1.3668464422226,0.0,0.0,0.0,0.5,0.0,42.0,0.0,0.0251940470188856,0.0,0.0,-0.00602218974381685,26.0200004577637,0.0,1.06066012382507,-0.00643761642277241,0.0,3.5355339050293,0.0,-0.000122557787108235,2.0,0.0,0.0,0.0,2.65165042877197,0.0,-1.46594538819045e-05,1.0,88.0,0.0,0.0,0.0,0.0,0.0,52.0,1.0,0.0,0.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,2.31952667236328,2.0,0.0,0.0,8.0,657.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.966265261173248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,6.0,9.35998821258545,0.0,0.0,8.16618537902832,0.0,0.0,493.097991943359,1.0,13.498556137085,5.0,513.050903320312,0.0,7.707106590271,6.16618537902832,0.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.606493055820465,665.341796875,5.27438688278198,10.9925518035889,1.0,0.0,586.152709960938,4.23293828964233,0.117851130664349,319.019897460938,0.0,3.57280492782593,0.0,,0.0,0.0,2.45243382453918,0.0,0.0,1.80933880805969,6.07311105728149,0.392601042985916,0.996030151844025,3.09839057922363,0.0,0.415612012147903,1.0,0.219700336456299,0.0,0.336787670850754,0.392622888088226,0.0,0.961124539375305,0.0,0.0,2.04913735389709,0.0152145158499479,1.04004192352295,1.33986151218414,4.45943164825439,0.0,0.0,0.767520546913147,0.462006390094757,3.0,0.165331438183784,0.0,0.0492044426500797,50.0,0.0,0.351640582084656,,,-0.154692515730858,46.5299987792969,,1.51372230052948,-0.0545608550310135,0.0,1.93947446346283,0.0,0.0967643857002258,0.0,0.0,,1.0,2.29637384414673,0.0,-0.113830149173737,0.0,154.0,0.0,,,1.0,0.0,101.0,0.0,2.94168281555176,0.5,,0.0,0.0680413842201233,9.09090900421143,7.06555128097534,0.0,0.164266422390938,4.13265323638916,0.0,3.0,,2.21453285217285,251.029998779297,0.0,,,,0.0240562614053488,0.0344681032001972,0.876560807228088,0.0,0.16666667163372,,0.516397774219513,0.0,0.0,5.0,0.0,,0.0,14.0,13.3234071731567,0.0,1.65096366405487,12.3283681869507,0.0,1.0,477.889282226562,0.0,15.6604595184326,0.0,527.120422363281,,8.26758480072021,16.7670211791992,0.0
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.594819009304047,850.2587890625,5.25321865081787,14.2243795394897,1.0,0.0,756.562133789062,4.31605911254883,0.232307806611061,400.731109619141,0.0,3.53498530387878,0.0,,0.0,0.0,2.47043418884277,0.0,0.0,1.68295919895172,6.837721824646,0.853322386741638,0.82509046792984,3.55096817016602,0.0,0.841634333133698,1.0,0.353213131427765,0.0,0.350158929824829,0.847014546394348,0.0,1.15470051765442,0.0,0.0,2.53573107719421,0.114106573164463,1.88988161087036,1.84538280963898,4.45943164825439,0.0,0.0,0.96769803762436,0.525134742259979,3.0,0.207572743296623,0.0,0.0749108344316483,50.0,,0.173288702964783,,,-0.121180921792984,32.5900001525879,,1.63774406909943,0.0598193369805813,0.0,2.14705300331116,0.0,-0.042984988540411,0.0,0.0,,1.0,2.6682186126709,0.0,0.0484238862991333,0.0,154.0,0.0,,,1.0,,101.0,0.0,2.70160007476807,0.5,,0.0,0.0680413842201233,9.09090900421143,5.55315780639648,0.0,0.184195280075073,4.13265323638916,0.0,3.0,,2.21453285217285,251.029998779297,0.0,,,,0.0240562614053488,0.0620917864143848,0.821414470672607,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,14.0,19.8472099304199,0.0,2.38110160827637,13.6161994934082,0.0,0.0,610.031677246094,0.0,18.7893104553223,1.0,671.35546875,,8.26758480072021,20.6858596801758,0.0
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.760079681873322,663.194458007812,4.19837713241577,4.0,3.0,0.0,510.820190429688,3.87279200553894,0.16666667163372,182.159240722656,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,6.23205089569092,0.790402293205261,0.504473328590393,3.23803377151489,0.0,0.711787641048431,0.666666686534882,0.455341815948486,0.766309440135956,0.0680413842201233,0.838514804840088,0.0,3.47938084602356,0.0,0.0,2.58771324157715,0.0833333358168602,4.44149208068848,1.66241073608398,4.16992521286011,0.0,0.0,0.891346037387848,0.562731385231018,3.0,0.186004236340523,0.0,0.0240562614053488,42.0,0.0,0.00474509876221418,,,-0.000931941729504615,0.0,,1.47827804088593,-0.00120459171012044,0.0,1.55802857875824,0.0,-0.00050750479567796,0.0,0.0,,3.0,2.07593297958374,0.0,-0.000665234925691038,0.0,84.0,0.0,,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,369.0,0.0,,,,0.0240562614053488,0.0721687823534012,0.550435662269592,0.0,0.0,,0.0,0.0,0.0,3.0,0.0,,0.0,10.0,9.0,0.0,1.65096366405487,9.0,0.0,0.0,487.7451171875,0.0,12.0,3.0,525.672973632812,0.0,6.85337114334106,10.0,0.0
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.696923434734344,320.116241455078,4.16390228271484,5.33209180831909,2.0,0.0,240.626846313477,3.48461723327637,0.0,179.935165405273,0.0,1.93373966217041,0.0,0.0,0.0,1.0,0.821975290775299,1.0,0.0,0.686886727809906,5.88541078567505,0.234708055853844,0.235702261328697,2.95679569244385,0.0,0.127031445503235,1.0,0.456360816955566,0.721124768257141,0.0,0.135305806994438,0.0,2.21041893959045,1.0,0.0,2.22801089286804,0.0,2.57512259483337,0.725592255592346,4.16992521286011,0.0,0.0,0.307725459337234,0.198287114500999,0.0,0.0680413842201233,0.0,0.0,34.0,0.0,0.272491365671158,0.0,0.0,-0.18455383181572,26.2999992370605,1.0,0.78147441148758,0.077339380979538,0.0,0.488641947507858,0.0,-0.0248608682304621,0.0,0.0,0.0,0.0,0.638071179389954,0.0,-0.00335005484521389,1.0,104.0,0.0,0.0,0.0,1.0,0.0,74.0,0.0,0.333333343267441,0.5,0.0,0.0,0.0,9.0,2.37841415405273,0.0,0.0,4.83950614929199,0.0,0.0,0.0,5.87755107879639,328.019989013672,0.0,0.0,1.0,0.0,0.0,0.0,0.785598278045654,1.0,0.0,0.0,0.5,0.0,0.0,1.0,0.0,0.0,0.0,7.0,10.5489377975464,0.0,0.333333343267441,8.99627590179443,0.0,2.0,322.956390380859,0.0,10.7707452774048,3.0,311.298675537109,0.0,7.27602100372314,8.66045951843262,0.0
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.40824830532074,321.548858642578,4.77005577087402,6.66418409347534,2.0,0.0,262.498748779297,3.59673547744751,0.0,217.366500854492,0.0,1.88502776622772,0.0,0.0,0.0,0.0,1.15613925457001,5.0,0.0,0.692513883113861,6.8520302772522,0.0589255653321743,0.40129292011261,3.90403032302856,0.0,0.0416666679084301,1.0,0.0833333358168602,0.125,0.216506347060204,0.0294627826660872,0.0,2.83101272583008,1.0,0.0,2.40070343017578,0.0,0.755928933620453,1.30321621894836,4.32192802429199,0.0,0.0,0.744736313819885,0.40160807967186,0.0,0.180117547512054,0.0,0.0869001746177673,36.0,0.0,0.270854264497757,0.0,0.0,-0.165358111262321,26.2999992370605,1.0,0.288675129413605,0.0505840219557285,0.0,0.20412415266037,0.0,-0.0157026406377554,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.00452675018459558,0.0,158.0,0.0,0.0,0.0,0.0,0.0,111.0,0.0,5.67623996734619,0.5,0.0,0.0,0.0,10.0,1.34123075008392,0.0,0.0,7.11111116409302,0.0,0.0,0.0,9.14285755157471,535.02001953125,0.0,0.0,1.0,0.0,0.0,0.0,0.834520995616913,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.0,0.0,0.0,7.0,11.5489377975464,0.0,0.0,9.99627590179443,0.0,1.0,359.117279052734,0.0,10.7707452774048,3.0,339.638153076172,0.0,7.81999111175537,7.66418409347534,0.0
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,1.0,599.397521972656,5.60906076431274,12.9891061782837,0.0,0.0,512.763977050781,5.16289377212524,0.333333343267441,282.708404541016,0.0,3.70211458206177,0.0,,0.0,0.0,2.47831320762634,0.0,0.0,1.65307700634003,5.83682155609131,0.379914999008179,1.18122553825378,2.99887752532959,0.0,0.32599276304245,0.75,0.223606795072556,0.0,0.829344630241394,0.261677622795105,0.0,0.0,0.0,0.0,2.03061723709106,0.0248451996594667,0.0,1.27134621143341,4.58496236801147,0.0,0.0,0.696064651012421,0.407782405614853,2.0,0.174396336078644,0.0,0.0627942606806755,56.0,0.0,0.114684239029884,,,0.00378092029131949,68.2799987792969,,2.0808801651001,-0.0181348770856857,0.0,2.0483078956604,0.0,0.00140373723115772,0.0,0.0,,0.0,1.94267082214355,0.0,-0.0100824106484652,0.0,206.0,0.0,,,0.0,0.0,126.0,0.0,3.30192732810974,0.428571432828903,,0.0,0.0833333358168602,10.0833330154419,5.65685415267944,0.0,0.096225045621395,4.296875,0.0,4.0,,2.77777767181396,124.059997558594,0.0,,,,0.0277777779847383,0.0248451996594667,0.52228045463562,0.0,1.30139529705048,,0.0,0.0,0.200000002980232,6.0,0.0,,0.0,15.0,15.8178520202637,0.0,0.333333343267441,14.5462341308594,0.0,0.0,423.609893798828,0.0,19.5420475006104,0.0,473.367034912109,0.0,9.13782787322998,18.321475982666,0.0
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,177.120544433594,2.41421365737915,44.2580909729004,0.0,0.0,108.673385620117,1.35355341434479,0.0,41.9482917785645,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,3.0,0.0,0.0,6.04924249649048,0.0,0.0,3.77746033668518,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.31751441955566,0.0,0.0,1.38873016834259,3.32192802429199,0.0,0.0,1.36370599269867,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0603084452450275,0.0,0.0,-0.0199051816016436,0.0,0.0,0.0,0.00153926759958267,0.0,0.0,0.0,-0.0289087221026421,0.0,0.0,2.0,0.0,0.0,0.0,0.0171204134821892,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,80.0199966430664,0.0,0.0,0.0,0.0,0.0,0.0,0.618754029273987,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,91.5161819458008,0.0,0.0,15.3053512573242,0.0,0.0,292.561614990234,0.0,14.3053512573242,2.0,246.932342529297,0.0,4.12132024765015,13.3053512573242,0.0
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.5,483.518951416016,4.30453062057495,5.8303689956665,1.0,0.0,368.545684814453,3.6421070098877,0.16666667163372,168.444000244141,0.0,2.59263896942139,0.0,0.0,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,5.16486310958862,0.331430196762085,0.451184451580048,2.71453881263733,0.0,0.274361073970795,0.666666686534882,0.185395404696465,0.0,0.235702261328697,0.180004492402077,0.0,1.15470051765442,1.0,0.0,1.79207491874695,0.0340206921100616,1.41421353816986,1.08684682846069,4.16992521286011,0.0,0.0,0.586622178554535,0.297068983316422,1.0,0.0854465588927269,0.0,0.034988209605217,40.0,0.0,0.203130811452866,0.0,0.0,-0.0719456821680069,29.9599990844727,1.0,1.04044008255005,-0.0165916122496128,0.0,1.05473780632019,0.0,0.0193646661937237,0.0,0.0,0.0,1.0,1.04044008255005,0.0,-0.0845097750425339,0.0,88.0,0.0,0.0,0.0,0.0,0.0,69.0,0.0,3.30192732810974,0.400000005960464,1.0,0.0,0.102062076330185,7.11111116409302,4.29827976226807,0.0,0.0589255653321743,3.23966932296753,0.0,4.0,0.0,2.0,184.020004272461,0.0,0.0,0.0,0.0,0.0248451996594667,0.0124225998297334,0.964026391506195,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,9.0,10.1344566345215,0.0,1.0,9.66446208953857,0.0,2.0,382.354583740234,0.0,11.9965543746948,1.0,407.981964111328,0.0,6.69023466110229,9.8303689956665,0.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,155.737380981445,2.5,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,0.0,1.25,0.0,0.0,0.0,0.0,0.883883476257324,2.0,0.0,0.0,2.97716236114502,0.0,0.0,1.76595902442932,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.03125095367432,0.0,0.0,0.594819009304047,3.32192802429199,0.0,0.0,0.340206921100616,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.147537589073181,0.0,0.0,-0.0772636160254478,13.1400003433228,0.0,0.0,0.0034948168322444,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,15.0,0.176776692271233,0.0,0.0,2.0,0.0,20.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,1.44000005722046,0.0,0.0,0.0,0.639999985694885,101.01000213623,0.0680413842201233,0.0,1.0,0.0,0.0,0.0,0.343233495950699,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,5.77446889877319,0.0,0.0,5.66418409347534,0.0,1.0,156.441818237305,0.0,5.66418409347534,1.0,156.167953491211,0.0,3.5355339050293,0.0,0.0
-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%2C1-2H3,0.804737865924835,1260.17785644531,9.6850700378418,25.9851036071777,2.0,0.0,1249.57495117188,7.62099123001099,0.235702261328697,1061.470703125,0.0,5.95201110839844,0.0,,0.0,0.0,4.1870813369751,6.0,0.0,2.95102596282959,12.1850347518921,0.483683466911316,2.1556191444397,7.12942743301392,0.142857149243355,0.522291541099548,0.875,0.25,0.0666666701436043,1.43797993659973,0.523720979690552,0.0,3.46459126472473,2.0,0.0,4.55629539489746,0.0277777779847383,1.10981106758118,2.81839942932129,5.32192802429199,0.0,0.0,1.52746820449829,0.930149257183075,2.0,0.532745957374573,0.0,0.290439277887344,88.0,0.0,0.543782472610474,0.0,,-0.37078720331192,52.5999984741211,2.0,2.04044008255005,0.163005366921425,0.0,2.58874797821045,0.0,-0.0435579419136047,0.0,0.0,,2.0,2.9657027721405,0.0,0.0168890338391066,0.0,1010.0,0.0,0.0,,0.0,0.0,430.0,0.0,10.1442365646362,0.466666668653488,0.0,0.0,0.0833333358168602,18.0499992370605,11.8791465759277,0.0,0.096225045621395,10.6875,0.0,4.0,,7.02551031112671,1384.0400390625,0.0,0.0,2.0,,0.0277777779847383,0.0277777779847383,0.886453151702881,0.0,0.142857149243355,,1.06904494762421,0.0,0.0,4.0,4.0,0.0,0.0,25.0,23.0978755950928,0.0,2.40685200691223,21.9925518035889,0.0,2.0,971.58056640625,0.0,27.5414905548096,4.0,1044.66137695312,0.0,14.7946825027466,28.9851036071777,0.0
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.606493055820465,717.514221191406,5.77438688278198,11.660737991333,1.0,0.0,638.136169433594,4.57458591461182,0.117851130664349,382.135833740234,0.0,3.91745018959045,0.0,,0.0,0.0,2.49884915351868,0.0,0.0,1.73876953125,6.57311105728149,0.387538462877274,1.1175240278244,3.3614706993103,0.0,0.38329216837883,1.0,0.20833332836628,0.0,0.706875443458557,0.330900698900223,0.0,1.02220594882965,1.0,0.0,2.18073534965515,0.0138888889923692,0.908560276031494,1.4350973367691,4.58496236801147,0.0,0.0,0.798697352409363,0.477908939123154,2.0,0.203031122684479,0.0,0.0869697779417038,54.0,0.0,0.375940561294556,,,-0.224324896931648,50.0900001525879,,1.58205497264862,0.0857033133506775,0.0,1.86607563495636,0.0,-0.035259522497654,0.0,0.0,,2.0,1.84254634380341,0.0,0.0193642936646938,0.0,210.0,0.0,,,0.0,0.0,138.0,0.0,4.88359355926514,0.5,,0.0,0.0833333358168602,10.0833330154419,8.04132747650146,0.0,0.107038088142872,4.88888883590698,0.0,4.0,,2.77777767181396,229.029998779297,0.0,,,,0.0277777779847383,0.0277777779847383,0.90891969203949,0.0,0.0,,0.5,0.0,0.0,4.0,0.0,,1.0,15.0,13.9089260101318,1.0,1.31037068367004,13.1624612808228,0.0,1.0,525.747924804688,0.0,16.6048374176025,0.0,577.1376953125,1.0,8.97469139099121,16.9928302764893,0.0
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.818217873573303,746.401611328125,7.57811594009399,34.788459777832,3.0,0.0,811.123657226562,5.87522745132446,0.235702261328697,803.0888671875,0.0,4.20324802398682,0.0,0.0,0.0,0.0,3.62589764595032,3.0,0.0,1.56294882297516,9.51802349090576,0.327790975570679,1.12993609905243,4.88291120529175,0.75,0.409616678953171,1.0,0.167705103754997,0.375,0.288675129413605,0.378075480461121,0.0,2.4594829082489,3.0,0.0,2.43217086791992,0.0279508493840694,2.13413596153259,1.35116112232208,5.0,0.0,0.0,0.787681818008423,0.351763039827347,0.0,0.18606473505497,0.0,0.0559016987681389,66.0,0.0,0.890281796455383,0.0,0.0,-0.734475255012512,82.1399993896484,3.0,1.88553214073181,0.798027396202087,0.0,3.60926818847656,0.0,-1.23931050300598,0.0,0.0,0.0,0.0,3.96697902679443,0.0,1.15104699134827,0.0,456.0,0.0,0.0,0.0,0.0,0.0,177.0,0.0,0.5,0.5,0.0,0.0,0.0,16.0,2.83482241630554,0.0,0.0,9.0740737915039,0.0,0.0,0.0,5.77777767181396,660.070007324219,0.0,1.0,3.0,0.0,0.0,0.0,0.755017042160034,0.0,0.75,0.0,2.83482241630554,0.0,0.0,0.0,0.0,0.0,0.0,21.0,21.0068016052246,0.0,1.5,18.4873828887939,0.0,0.0,588.899108886719,0.0,24.6404800415039,6.0,621.6357421875,0.0,12.5520420074463,26.4799346923828,0.0
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,2.00825381278992,656.061096191406,5.40970230102539,20.3544292449951,0.0,0.288675129413605,561.957397460938,5.86802673339844,0.436886727809906,336.720397949219,0.0,3.57036972045898,0.117851130664349,,0.0,0.0,2.73935198783875,0.0,0.0,2.07811546325684,5.82125902175903,0.522438228130341,0.709433674812317,3.03263783454895,0.0,0.557991981506348,0.666666686534882,0.352636516094208,0.0,0.382482409477234,0.527409732341766,0.0134987309575081,0.0,0.0,0.0,2.22933149337769,0.0549857392907143,0.0,1.32074058055878,4.58496236801147,0.00389674794860184,0.0,0.773996710777283,0.431912183761597,3.0,0.128793135285378,0.0,0.0431502535939217,60.0,0.0,0.34550267457962,,,-0.187499850988388,26.0200004577637,,2.55712699890137,0.0828855559229851,0.0,3.83925700187683,0.0,-0.0453797727823257,1.0,0.0,,1.0,5.20578670501709,0.0,-0.129949614405632,0.0,183.0,0.0,,,0.0,0.0,98.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,10.0833330154419,5.85380077362061,0.0,0.170103460550308,3.3950617313385,1.04004192352295,3.0,,2.49307489395142,157.050003051758,0.0,,,,0.0240562614053488,0.0350094325840473,0.579577028751373,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,16.0,18.3681640625,0.0,1.65096366405487,14.4933252334595,1.65096366405487,0.0,430.265991210938,1.0,25.747428894043,1.0,487.8076171875,0.0,9.35337162017822,21.1528358459473,0.0
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.993793487548828,956.652099609375,5.10906076431274,27.9870414733887,0.0,0.0,825.273681640625,4.80337953567505,0.232307806611061,465.261535644531,0.0,3.35415959358215,0.0,,0.0,0.0,2.6792049407959,0.0,0.0,1.46274888515472,6.94705104827881,0.755504608154297,1.04373681545258,3.59553408622742,0.0,0.959639012813568,1.0,0.48071613907814,0.0,0.196418553590775,0.873608350753784,0.0,0.0,1.0,0.0,2.81641101837158,0.0633829906582832,0.0,1.73405861854553,4.45943164825439,0.0,0.0,1.17951917648315,0.547326564788818,3.0,0.312764346599579,0.0,0.0364250354468822,52.0,1.0,0.152803882956505,,,-0.0610834360122681,44.0800018310547,,1.83847367763519,0.0195788647979498,0.0,2.72335362434387,0.0,-0.0640997514128685,0.0,0.0,,1.0,2.77096581459045,0.0,0.0484587363898754,0.0,150.0,0.0,0.0,,0.0,0.0,95.0,0.0,1.65096366405487,0.5,,0.0,0.0680413842201233,9.09090900421143,6.83080291748047,0.0,0.175366476178169,3.59999990463257,0.0,3.0,,2.21453285217285,146.039993286133,0.0,,,,0.0240562614053488,0.0665826052427292,0.892047107219696,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,14.0,27.559965133667,0.0,3.14734530448914,15.4017524719238,0.0,1.0,667.420104980469,0.0,23.8586921691895,0.0,742.136169433594,0.0,8.43072128295898,24.755241394043,0.0
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,51.9660339355469,1.91421353816986,0.0,1.0,0.0,21.2611293792725,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.99156379699707,0.0,0.0,1.61535501480103,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.0,0.788675129413605,0.0,0.0,0.288675129413605,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0296333432197571,0.0,0.0,-0.0120881423354149,26.0200004577637,0.0,0.0,-0.00252103852108121,0.0,0.0,0.0,-0.000207490578759462,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,132.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.583471715450287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,4.35998821258545,0.0,0.0,3.16618514060974,0.0,0.0,106.089729309082,1.0,2.16618514060974,2.0,83.7223052978516,0.0,3.41421365737915,1.16618525981903,0.0
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.760079681873322,646.012878417969,4.19837713241577,6.61592149734497,1.0,0.0,488.549041748047,3.87279200553894,0.16666667163372,164.402740478516,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,5.81315803527832,0.752112150192261,0.504473328590393,3.02858734130859,0.0,0.588023960590363,0.666666686534882,0.382536590099335,0.0,0.0680413842201233,0.627822995185852,0.0,1.04004192352295,0.0,0.0,2.3406867980957,0.0944911167025566,1.65096366405487,1.56560659408569,4.16992521286011,0.0,0.0,0.746419429779053,0.452038556337357,3.0,0.142817467451096,0.0,0.0272772368043661,42.0,,0.0804126188158989,,,-0.0270430836826563,20.2299995422363,,1.47827804088593,-0.00135584606323391,0.0,1.55802857875824,0.0,0.00203238637186587,0.0,0.0,,1.0,2.07593297958374,0.0,-0.0385079048573971,0.0,84.0,0.0,,,0.0,,67.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,184.020004272461,0.0,,,,0.0240562614053488,0.0620917864143848,0.59186589717865,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,10.0,17.4872226715088,0.0,1.65096366405487,11.2838296890259,0.0,0.0,475.268951416016,0.0,16.5676593780518,1.0,516.411743164062,,6.85337114334106,16.5193958282471,0.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.993793487548828,639.095947265625,5.10906076431274,13.9017562866211,0.0,0.0,539.649047851562,4.80337953567505,0.232307806611061,293.870300292969,0.0,3.37654876708984,0.0,,0.0,0.0,2.50549149513245,0.0,0.25,1.89818668365479,5.52032470703125,0.398336470127106,0.653482377529144,2.83907103538513,0.0,0.402203172445297,0.666666686534882,0.262592285871506,0.0,0.307529658079147,0.395843178033829,0.0,0.0,0.0,0.0,2.00526142120361,0.0274249538779259,0.0,1.19616663455963,4.45943164825439,0.0,0.0,0.686696887016296,0.404188603162766,3.0,0.114351935684681,0.0,0.0311635658144951,52.0,,0.141830280423164,,,0.00111918337643147,80.3899993896484,,1.85140001773834,-0.0298900306224823,0.0,2.5294976234436,0.0,-0.0702929496765137,0.0,0.0,,0.0,3.35758996009827,0.0,-0.0121892811730504,0.0,148.0,0.0,,,0.0,,89.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,9.09090900421143,5.85380077362061,0.0,0.175366476178169,3.59999990463257,0.0,3.0,,2.21453285217285,179.050003051758,0.0,,,,0.0240562614053488,0.0354054644703865,0.727836012840271,0.0,0.94494080543518,,0.0,0.0,0.0,6.0,0.0,,0.0,14.0,14.0433835983276,0.0,1.65096366405487,12.7713947296143,0.0,0.0,444.764465332031,1.0,17.767578125,0.0,495.660827636719,,8.43072128295898,17.2107582092285,0.0
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,39.5169258117676,1.91421353816986,0.0,0.0,0.0,15.3223676681519,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.43877744674683,0.0,0.0,1.22447609901428,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.512281954288483,0.0,0.0,0.129099443554878,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.127010121941566,0.0,0.0,-0.0337489172816277,46.25,0.0,0.0,-0.0580213516950607,0.0,0.0,0.0,0.0282652117311954,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,88.0199966430664,0.0,0.0,0.0,0.0,0.0,0.0,0.457694292068481,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,5.13445711135864,0.0,0.0,3.49827718734741,0.0,0.0,81.9915924072266,1.0,2.49827718734741,2.0,65.1293182373047,0.0,3.41421365737915,1.55346596240997,0.0
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,1.76478433609009,836.765686035156,5.57829809188843,8.33209228515625,2.0,0.353553384542465,620.172973632812,5.60337114334106,0.0,446.368988037109,0.0,3.02733063697815,0.0,,0.0,0.0,2.11295175552368,2.0,0.0,1.77733075618744,7.74817848205566,0.693022906780243,0.823749899864197,4.34139728546143,0.0,0.604349613189697,0.75,1.01123905181885,0.5,0.48041707277298,0.625695884227753,0.15811388194561,3.10599422454834,0.0,0.0,3.79803276062012,0.0,0.5,1.86830317974091,4.58496236801147,0.0,2.0,1.09491646289825,0.803800761699677,1.0,0.352963477373123,0.0,0.177594408392906,56.0,0.0,0.0722743794322014,,,-0.0152219869196415,20.2299995422363,,1.18301272392273,-0.0169625096023083,0.0,1.26549184322357,0.0,-0.00777191715314984,1.0,0.0,,1.0,1.50829112529755,0.0,0.00241629546508193,1.0,217.0,0.0,,,0.0,0.0,133.0,0.0,9.56307411193848,0.428571432828903,,0.0,0.102062076330185,10.0833330154419,4.44554471969604,0.0,0.0721687823534012,4.296875,2.08548188209534,5.0,,4.59183692932129,652.010009765625,0.0,,,,0.0320750139653683,0.0226804614067078,0.762894749641418,0.0,0.0,,0.0,0.0,0.0,5.0,2.0,,0.0,11.0,12.7744693756104,0.0,0.0,12.3320922851562,0.333333343267441,0.0,637.036560058594,0.0,16.9962768554688,2.0,681.915161132812,0.0,9.02709770202637,11.3320922851562,0.0
-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%2C1-2H3,0.577350258827209,643.445922851562,7.70190715789795,16.6567363739014,2.0,0.0,599.980285644531,5.77925729751587,0.0,552.829406738281,0.0,3.75321888923645,0.0,0.0,0.0,0.0,2.34330940246582,6.0,0.0,1.63796746730804,10.0303344726562,0.12359693646431,1.03950572013855,5.71874380111694,0.200000002980232,0.115174010396004,0.857142865657806,0.096225045621395,0.0769230797886848,0.47052201628685,0.104120783507824,0.0,3.26492476463318,2.0,0.0,3.3754346370697,0.0,0.63245552778244,1.83992266654968,5.0,0.0,0.0,0.866504967212677,0.458305925130844,0.0,0.263675808906555,0.0,0.106891006231308,62.0,0.0,0.547123789787292,0.0,0.0,-0.360617637634277,52.5999984741211,2.0,0.81649661064148,0.186753869056702,0.0,0.813052535057068,0.0,-0.0341979824006557,0.0,0.0,0.0,0.0,0.977283895015717,0.0,-0.317960739135742,0.0,590.0,0.0,0.0,0.0,2.0,0.0,288.0,0.0,6.99169063568115,0.461538463830948,0.0,0.0,0.0,16.0,5.05460739135742,0.0,0.0,11.484375,0.0,0.0,0.0,11.324444770813,985.039978027344,0.0,0.0,2.0,0.0,0.0,0.0,0.664256989955902,0.0,0.200000002980232,0.0,1.26491105556488,0.0,0.0,2.0,4.0,0.0,0.0,15.0,19.0978755950928,0.0,0.333333343267441,16.9925518035889,0.0,2.0,628.878173828125,0.0,19.5414905548096,4.0,623.559692382812,0.0,12.2257680892944,17.6567363739014,0.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.926776707172394,599.830810546875,8.18198013305664,26.721622467041,3.0,0.176776692271233,601.969177246094,6.1819806098938,0.0,609.612976074219,0.0,4.15165042877197,0.0,1.0,0.0,0.0,2.78033018112183,9.0,0.0,1.81066012382507,11.6681098937988,0.290619105100632,1.46783006191254,7.08333921432495,1.5,0.3820461332798,1.0,0.182665541768074,0.300000011920929,0.640165030956268,0.367020457983017,0.0186432246118784,5.55088710784912,0.0,0.0,4.42542695999146,0.0,0.0,2.61653876304626,5.08746290206909,0.0,0.0,1.3947879076004,0.883842825889587,0.0,0.607617795467377,0.0,0.286433756351471,68.0,0.0,0.550389409065247,0.0,0.0,-0.579319775104523,54.5699996948242,1.0,1.43566012382507,0.583196222782135,0.0,2.03033018112183,0.0,-0.310027956962585,0.0,0.0,0.0,0.0,1.88832521438599,0.0,-0.000262431451119483,0.0,616.0,0.0,0.0,0.0,0.0,0.0,236.0,0.0,8.99300861358643,0.5,0.0,0.0,0.0,17.0,0.0,0.0,0.0,11.1111106872559,0.0,0.0,0.0,9.67901229858398,1577.05004882812,0.0,0.0,3.0,0.0,0.0,0.0,0.700260043144226,0.0,0.0,0.0,1.5,0.0,0.0,0.0,6.0,0.0,0.0,18.0,25.7482891082764,0.0,0.0,26.7372817993164,0.0,0.0,580.131408691406,0.0,28.3796081542969,6.0,571.311096191406,0.0,12.9852809906006,26.721622467041,0.0
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.20412415266037,567.427673339844,5.43185186386108,7.66418409347534,1.0,0.0,466.389068603516,3.99981784820557,0.0,316.722625732422,0.0,2.94067072868347,0.0,,0.0,0.0,2.15882754325867,3.0,0.0,1.57320654392242,6.91631984710693,0.126679942011833,0.78147441148758,4.11058950424194,0.0,0.157617628574371,1.0,0.0680413842201233,0.0,0.450523793697357,0.147793263196945,0.0,1.9369683265686,0.0,0.0,2.51506757736206,0.0,0.200000002980232,1.50982487201691,4.45943164825439,0.0,0.0,0.851077735424042,0.516910076141357,1.0,0.228993713855743,0.0,0.117089278995991,46.0,0.0,0.142325967550278,,,-0.0705810636281967,9.22999954223633,,0.433012694120407,-0.0114163802936673,0.0,0.61237245798111,0.0,0.00818302296102047,0.0,0.0,,0.0,0.649519026279449,0.0,0.00234811566770077,0.0,182.0,0.0,,,0.0,0.0,135.0,0.0,10.0198783874512,0.5,,0.0,0.102062076330185,9.09090900421143,3.94154000282288,0.0,0.0721687823534012,5.625,0.0,5.0,,3.78698229789734,515.010009765625,0.0,,,,0.0320750139653683,0.0130945695564151,0.927399158477783,0.0,0.0,,0.0,0.0,0.0,6.0,2.0,,0.0,10.0,11.7744693756104,0.0,0.0,11.6641836166382,0.0,0.0,498.759460449219,0.0,12.9962759017944,2.0,514.868774414062,,7.94131135940552,10.9962759017944,0.0
-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%29,1.24456429481506,1199.36389160156,6.50290775299072,19.508487701416,2.0,0.0,1064.66394042969,6.09064865112305,0.402368932962418,714.386352539062,0.0,4.54996919631958,0.0,,0.0,0.0,2.67107915878296,0.0,0.0,2.12895488739014,9.34147834777832,1.16583096981049,1.23252642154694,4.66078186035156,0.0,0.832568526268005,1.0,0.670190572738647,0.5,0.735593199729919,0.961604595184326,0.0,1.12924325466156,1.0,0.0,3.71904253959656,0.151864215731621,1.8685519695282,2.27131295204163,4.80735492706299,0.0,0.0,1.06239056587219,0.713097870349884,3.0,0.335849225521088,0.0,0.168016538023949,66.0,0.0,0.263285994529724,0.0,,-0.211180791258812,35.8300018310547,,2.66405010223389,0.164931923151016,0.0,2.31010174751282,0.0,-0.107838593423367,0.0,0.5,,0.0,3.23732423782349,0.0,0.0185884088277817,0.0,321.0,0.0,1.0,,0.0,0.0,170.0,0.0,1.65096366405487,0.5,0.0,0.0,0.0680413842201233,12.0714282989502,6.4474196434021,0.0,0.184195280075073,5.18559551239014,0.0,3.0,,3.59183669090271,394.049987792969,0.0,1.0,,,0.0240562614053488,0.0653127580881119,0.942065834999084,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,18.0,30.9199523925781,0.0,2.40685200691223,19.0664920806885,0.0,0.0,851.107299804688,0.0,28.6062393188477,0.0,937.197570800781,0.0,10.7151784896851,35.3469047546387,0.0
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.492799282073975,544.679931640625,4.3256983757019,4.16618537902832,2.0,0.0,419.078277587891,3.53414583206177,0.0,173.076263427734,0.0,2.7127788066864,0.0,0.0,0.0,0.0,1.73736357688904,1.0,0.0,1.37377345561981,5.88637113571167,0.387668341398239,0.686886727809906,3.24182462692261,0.0,0.32911679148674,1.0,0.246950581669807,0.16666667163372,0.117851130664349,0.320374995470047,0.0,2.91253972053528,0.0,0.0,2.16138195991516,0.0,1.59054148197174,1.38086748123169,4.16992521286011,0.0,0.0,0.70757257938385,0.476322621107101,2.0,0.230735912919044,0.0,0.0304290316998959,40.0,0.0,0.0781053677201271,0.0,0.0,-0.0343853570520878,12.8900003433228,0.0,0.901047587394714,-0.00732326786965132,0.0,0.937443673610687,0.0,0.000308536895317957,0.0,0.0,0.0,1.0,1.06903564929962,0.0,0.000299054809147492,0.0,90.0,0.0,0.0,0.0,0.0,0.0,77.0,0.0,2.94168281555176,0.5,1.0,0.0,0.0833333358168602,7.11111116409302,5.18735837936401,0.0,0.142258897423744,3.23966932296753,0.0,3.0,0.0,2.0,328.010009765625,0.0,0.0,0.0,0.0,0.0215165745466948,0.0367310903966427,0.833133399486542,0.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,0.0,9.0,9.35998821258545,0.0,0.333333343267441,9.33237075805664,0.0,1.0,432.434173583984,0.0,11.498556137085,2.0,456.961700439453,0.0,6.69023466110229,9.33237075805664,0.0
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,176.570053100586,2.91421365737915,5.90347480773926,0.0,0.0,124.445877075195,1.70710682868958,0.0,73.07763671875,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.25,5.09621381759644,0.0,0.0,3.10356736183167,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.84100019931793,0.0,0.0,1.05178368091583,3.58496260643005,0.0,0.0,0.566946685314178,0.321428567171097,0.0,0.0,0.0,0.0,18.0,0.0,0.0883312448859215,0.0,0.0,-0.0346587747335434,0.0,0.0,0.0,-0.00149221054743975,0.0,0.0,0.0,0.00894169975072145,0.0,0.0,0.0,0.0,0.0,0.0,-0.0426734127104282,0.0,35.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,3.96540641784668,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,139.020004272461,0.0,0.0,0.0,2.0,0.0,0.0,0.576988756656647,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,21.4255065917969,0.0,0.0,8.90347480773926,0.0,0.0,256.993591308594,0.0,7.90347480773926,2.0,226.553848266602,0.0,4.8284273147583,6.90347480773926,0.0
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,2.41421365737915,775.13916015625,3.91421365737915,4.0,4.0,0.5,403.101196289062,5.00520372390747,0.0,154.188095092773,0.0,2.43566012382507,0.0,0.0,0.0,0.0,2.14904856681824,2.0,0.0,1.20710682868958,6.82246208190918,1.40104758739471,0.0,3.61535501480103,0.0,2.34077024459839,1.0,1.69270539283752,1.88988161087036,0.0,2.60828137397766,0.288675129413605,3.26598644256592,0.0,0.0,4.12144756317139,0.0,0.0,1.88171005249023,4.16992521286011,0.0,4.61880207061768,1.45207858085632,0.90824830532074,0.0,0.0,0.5,0.0,48.0,0.0,0.154891967773438,0.0,0.0,-0.0497996956110001,9.22999954223633,0.0,2.06066012382507,-0.0458194985985756,0.0,3.87132024765015,0.0,0.0146049540489912,2.0,0.0,0.0,0.0,4.15165042877197,0.0,0.00356825883500278,2.0,79.0,0.0883883461356163,0.0,0.0,0.0,0.0,56.0,0.0,1.0,0.5,0.0,0.0,0.353553384542465,7.11111116409302,0.0,0.0,0.530330061912537,1.74222218990326,2.82842707633972,0.0,0.0,1.70414197444916,553.010009765625,0.0510310381650925,0.0,1.0,0.0,0.20412415266037,0.306186228990555,0.921335518360138,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,8.0,9.77446937561035,0.0,0.0,9.66418361663818,0.0,0.0,475.127197265625,0.0,16.9925518035889,4.0,531.43994140625,0.0,7.12132024765015,8.0,0.0
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,91.5453491210938,2.41421365737915,1.35998809337616,0.0,0.0,53.8754463195801,1.35355341434479,0.0,21.0899085998535,0.25,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,3.0,0.0,0.0,3.27602076530457,0.0,0.0,1.81649661064148,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.930903673171997,0.0,0.0,0.40824830532074,3.32192802429199,0.0,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.061121940612793,0.0,0.0,-0.0200450010597706,52.0400009155273,0.0,0.0,0.00138093659188598,0.0,0.0,0.0,-0.029267393052578,0.0,0.0,0.0,0.0,0.0,0.0,0.0173704866319895,0.0,20.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,176.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.801336407661438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,5.71997594833374,0.0,0.0,4.33237028121948,0.0,0.0,149.694702148438,2.0,3.33237051963806,2.0,126.857109069824,0.0,4.12132024765015,2.33237051963806,0.0
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,1.20511829853058,704.638000488281,6.01974439620972,19.4236030578613,0.0,0.0,640.5087890625,5.70230436325073,0.398974478244781,394.561065673828,0.0,4.07534074783325,0.0,,0.0,0.0,3.05712747573853,0.0,0.0,1.92928433418274,6.20668458938599,0.478860557079315,1.22185516357422,3.13915109634399,0.0,0.469695717096329,0.75,0.278170645236969,0.0,0.868330419063568,0.408507853746414,0.0,0.0,0.0,0.0,2.18723678588867,0.0398475527763367,0.0,1.36651206016541,4.70043992996216,0.0,0.0,0.779776215553284,0.430139660835266,3.0,0.186881586909294,0.0,0.0674854218959808,62.0,0.0,0.184786841273308,,,0.0112488958984613,88.5100021362305,,2.486496925354,-0.0279140081256628,0.0,3.18600940704346,0.0,-0.0653604194521904,0.0,0.0,,0.0,3.51411080360413,0.0,-0.0164732709527016,0.0,246.0,0.0,,,0.0,0.0,135.0,0.0,1.65096366405487,0.428571432828903,,0.0,0.0680413842201233,11.0769233703613,5.85380077362061,0.0,0.146608799695969,4.48148155212402,0.0,3.0,,2.72108840942383,133.070007324219,0.0,,,,0.0240562614053488,0.0322748608887196,0.552248597145081,0.0,2.19557762145996,,0.0,0.0,0.200000002980232,6.0,0.0,,0.0,18.0,17.592321395874,0.0,1.65096366405487,15.8783264160156,0.0,0.0,470.041442871094,0.0,22.2062301635742,0.0,534.813110351562,0.0,10.0080718994141,22.5391273498535,0.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.52578341960907,678.915405273438,5.29122352600098,12.7670211791992,1.0,0.0,622.16748046875,4.12667608261108,0.19245009124279,336.411285400391,0.0,3.68572473526001,0.0,,0.0,0.0,2.70473051071167,0.0,0.0,1.62027525901794,6.07311105728149,0.429475396871567,0.786432921886444,3.10437345504761,0.0,0.478892982006073,1.0,0.198160603642464,0.0,0.406526267528534,0.424698114395142,0.0,0.961124539375305,0.0,0.0,2.015958070755,0.0318100564181805,1.04004192352295,1.3770934343338,4.45943164825439,0.0,0.0,0.799119412899017,0.425785154104233,3.0,0.150117918848991,0.0,0.0575552992522717,50.0,0.0,0.355402946472168,,,-0.1446892619133,46.5299987792969,,1.63915002346039,-0.0412480942904949,0.0,2.42161870002747,0.0,0.0059525347314775,0.0,0.0,,1.0,2.66466617584229,0.0,-0.0751284211874008,0.0,150.0,0.0,,,1.0,0.0,97.0,0.0,3.14734530448914,0.5,,0.0,0.0680413842201233,9.09090900421143,6.23320865631104,0.0,0.164266422390938,4.13265323638916,0.0,3.0,,1.9753086566925,251.029998779297,0.0,,,,0.0240562614053488,0.0344681032001972,0.839766204357147,0.0,0.25,,0.516397774219513,0.0,0.0,5.0,0.0,,0.0,15.0,13.3234071731567,0.0,2.38110160827637,12.3283681869507,0.0,1.0,482.715423583984,0.0,15.6604595184326,0.0,534.674194335938,,8.26758480072021,18.0991134643555,0.0
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,516.010498046875,6.41421365737915,9.16618537902832,1.0,0.0,467.214233398438,4.1819806098938,0.0,413.832092285156,0.0,2.70710682868958,0.0,0.0,0.0,0.0,1.73743689060211,10.0,0.0,1.10355341434479,9.01828098297119,0.0,0.691941738128662,5.78426694869995,0.0,0.0,1.0,0.0,0.0,0.426776707172394,0.0,0.0,2.24067330360413,0.0,0.0,3.73654103279114,0.0,0.0,2.39213347434998,4.70043992996216,0.0,0.0,1.51471710205078,0.946066737174988,0.0,0.580581843852997,0.0,0.348033368587494,46.0,0.0,0.09846381098032,0.0,0.0,-0.0162158533930779,23.7900009155273,0.0,0.0,-0.0282709784805775,0.0,0.0,0.0,-0.00442190608009696,0.0,0.0,0.0,0.0,0.0,0.0,-0.00031278096139431,0.0,364.0,0.0,0.0,0.0,0.0,0.0,216.0,0.0,17.1586456298828,0.5,0.0,0.0,0.0,13.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,12.0,1069.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.597507238388062,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,1.0,10.0,13.3599882125854,1.0,0.0,12.1661853790283,0.0,0.0,577.542541503906,0.0,11.1661853790283,1.0,554.667053222656,1.0,9.7781744003296,10.1661853790283,0.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.5,409.316162109375,4.30453062057495,6.49455308914185,0.0,0.0,301.99365234375,3.6421070098877,0.16666667163372,126.101943969727,0.0,2.59263896942139,0.0,,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,4.65046167373657,0.189957499504089,0.451184451580048,2.49943876266479,0.0,0.16965363919735,0.666666686534882,0.111803397536278,0.0,0.235702261328697,0.12663833796978,0.0,0.0,0.0,0.0,1.59265899658203,0.0124225998297334,0.0,0.967012107372284,4.16992521286011,0.0,0.0,0.549710214138031,0.312413334846497,1.0,0.0692608058452606,0.0,0.0234242789447308,40.0,,0.0571355521678925,,,0.000768145197071135,34.1399993896484,,1.04044008255005,-0.0163359250873327,0.0,1.05473780632019,0.0,-0.0120759401470423,0.0,0.0,,0.0,1.04044008255005,0.0,-0.000895114382728934,0.0,88.0,0.0,,,0.0,,69.0,0.0,6.08364343643188,0.400000005960464,,0.0,0.102062076330185,7.11111116409302,3.04182171821594,0.0,0.0589255653321743,3.23966932296753,0.0,5.0,,2.0,124.029998779297,0.0,,,,0.0320750139653683,0.0143443830311298,0.487287044525146,0.0,0.5,,0.0,0.0,0.0,6.0,0.0,,0.0,9.0,10.9089260101318,0.0,0.0,10.2731170654297,0.0,0.0,326.585784912109,,12.7710237503052,0.0,350.343994140625,,6.69023466110229,10.660737991333,0.0
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,1.33915197849274,432.374176025391,3.50403594970703,2.0,3.0,0.20412415266037,310.646331787109,3.49683523178101,0.696923434734344,57.6082992553711,0.0,2.47417974472046,0.20412415266037,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,5.6019139289856,1.42323648929596,0.0,2.7056577205658,0.0,0.490902841091156,1.0,0.738465249538422,1.94416129589081,0.0,0.120601132512093,0.0645497217774391,1.94196712970734,0.0,1.0,2.44656038284302,0.3379867374897,2.55577230453491,1.41644489765167,4.0,0.0645497217774391,2.37841415405273,0.16666667163372,0.0,0.0,0.0,0.0,0.0,34.0,0.0,0.0841188654303551,0.0,0.0,-0.0306092798709869,20.2299995422363,0.0,2.93712306022644,-0.0112728346139193,0.0,1.63299322128296,0.0,-8.96886267582886e-05,1.0,0.0,0.0,0.0,0.40824830532074,0.0,-8.76298727234825e-05,2.0,62.0,0.0,0.0,0.0,0.0,0.0,41.0,0.0,0.0,0.5,0.0,0.0,0.0,8.0,0.5,0.0,0.0,2.51999998092651,1.0,0.0,0.0,2.22222232818604,305.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.788205206394196,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,9.0,8.77446937561035,1.0,0.0,7.33209180831909,1.0,0.0,341.209716796875,0.0,10.9962759017944,3.0,349.527862548828,0.0,6.78445720672607,9.99627590179443,0.0
-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-1,1.35082602500916,1884.35693359375,7.48443508148193,38.6536483764648,3.0,0.0680413842201233,2085.41870117188,6.53431987762451,0.70412415266037,1581.49328613281,0.0,5.59839677810669,0.144337564706802,0.0,0.0,0.0,4.94639730453491,3.0,0.0,2.32439947128296,10.2650566101074,1.84601128101349,1.78029310703278,5.77244710922241,0.0,2.50292420387268,999.0009765625,0.741279900074005,0.655185341835022,0.470672875642776,2.28084921836853,0.0510310381650925,3.62324571609497,3.0,0.0,4.32136821746826,0.247892439365387,3.44513130187988,3.25481605529785,5.08746290206909,0.0462905988097191,1.19055080413818,2.14066171646118,1.04178655147552,0.0,0.636799693107605,0.0,0.135735049843788,78.0,0.0,0.345757186412811,0.0,0.0,-0.207821100950241,100.099998474121,0.0,3.90695214271545,0.177105411887169,0.5,7.42279386520386,0.0,-0.282187759876251,1.0,0.0,0.0,0.0,7.93607807159424,0.0,0.139753714203835,1.0,16000000000.0,0.0,2.0,1.0,0.0,0.0,1935228928.0,1.0,1.31037068367004,0.999000012874603,0.0,0.0,0.0481125228106976,17.0,4.22385740280151,0.0,0.206136032938957,6.80529308319092,1.65096366405487,0.0,0.0,3.0625,817.059997558594,0.0,0.0,0.0,0.0,0.0125000001862645,0.0369551926851273,,1.0,0.25,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,29.0,28.0604515075684,0.0,2.67269611358643,18.9987106323242,3.03934264183044,2.0,1152.291015625,0.0,29.6904029846191,3.0,1327.97204589844,0.0,12.3449354171753,35.9934196472168,0.0
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.333333343267441,950.38134765625,5.96632671356201,10.1661853790283,0.0,0.0,821.53955078125,4.7961802482605,0.0833333358168602,539.418640136719,0.0,3.96632647514343,0.0,,0.0,0.0,3.21114253997803,0.0,0.0,2.55807828903198,6.64336585998535,0.38490018248558,1.17851126194,3.92109823226929,0.0,0.487477600574493,0.75,0.16666667163372,0.0,0.833333313465118,0.477051168680191,0.0,0.0,0.0,0.0,2.60191416740417,0.0277777779847383,0.0,1.78744292259216,4.58496236801147,0.0,0.0,1.17496716976166,0.74839848279953,2.0,0.28460106253624,0.0,0.160140365362167,58.0,0.0,0.0791390165686607,,,-0.0437047258019447,12.8900003433228,,0.942809045314789,0.000798790482804179,0.0,1.5,0.0,0.00336011056788266,0.0,0.0,,2.0,1.88561809062958,0.0,-2.30874684348237e-05,0.0,198.0,0.0,0.0,,0.0,0.0,140.0,0.0,12.7816572189331,0.428571432828903,,0.0,0.20412415266037,8.59171581268311,9.02609539031982,0.0,0.117851130664349,4.296875,0.0,9.0,,2.25,352.010009765625,0.0,,,,0.0569202154874802,0.0284601077437401,0.783207416534424,0.0,0.0,,0.0,0.0,0.0,7.0,0.0,,0.0,14.0,12.3599882125854,0.0,1.0,13.3323707580566,0.0,2.0,679.105163574219,0.0,16.3323707580566,0.0,758.779113769531,0.0,8.22576808929443,14.1661853790283,0.0
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,255.672561645508,3.91421365737915,4.16618537902832,1.0,0.0,207.22102355957,2.41421365737915,0.0,156.612869262695,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.853553414344788,6.0,0.0,0.478553384542465,5.81999111175537,0.0,0.25,3.61535501480103,0.0,0.0,0.75,0.0,0.0,0.125,0.0,0.0,2.00414514541626,0.0,0.0,2.20288872718811,0.0,0.0,1.30767750740051,4.0,0.0,0.0,0.747890949249268,0.403838753700256,0.0,0.197168782353401,0.0,0.0721687823534012,26.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,84.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,7.47342491149902,0.428571432828903,0.0,0.0,0.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,7.19999980926514,520.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.9972003698349,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,5.0,8.35998821258545,0.0,0.0,7.16618537902832,0.0,0.0,323.898345947266,1.0,6.16618537902832,2.0,297.338684082031,0.0,6.24264049530029,5.16618537902832,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,125.042137145996,2.41421365737915,8.71275329589844,0.0,0.0,74.689338684082,1.35355341434479,0.0,28.1061096191406,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.353553384542465,1.0,0.0,0.0,4.12959432601929,0.0,0.0,2.19801902770996,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0765768289566,0.0,0.0,0.534522473812103,3.32192802429199,0.0,0.0,0.303045749664307,0.0,0.0,0.0,0.0,0.0,14.0,0.0,0.0772592276334763,0.0,0.0,-0.0332078598439693,0.0,0.0,0.0,0.0113530382514,0.0,0.0,0.0,-0.0365978591144085,0.0,0.0,0.0,0.0,0.0,0.0,0.0198230687528849,0.0,20.0,0.0,0.0,0.0,2.0,0.0,24.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,4.0,44.0200004577637,0.0,0.0,0.0,2.0,0.0,0.0,0.922166585922241,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,20.4255065917969,0.0,0.0,7.90347480773926,0.0,1.0,206.063125610352,0.0,6.90347480773926,1.0,174.897933959961,0.0,4.12132024765015,5.90347480773926,0.0
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.909242510795593,806.11376953125,5.64706563949585,15.2093982696533,2.0,0.0,735.420654296875,4.9724817276001,0.232307806611061,458.888580322266,0.0,3.7779233455658,0.0,,0.0,0.0,2.89228701591492,0.0,0.0,1.73592889308929,6.99576091766357,0.570359647274017,1.13298404216766,3.52813720703125,0.0,0.611829042434692,0.75,0.306821972131729,0.142857149243355,0.607878863811493,0.499862968921661,0.0,1.73205077648163,1.0,0.0,2.43926572799683,0.0480966828763485,2.63586664199829,1.58419382572174,4.58496236801147,0.0,0.0,0.93613600730896,0.494468659162521,3.0,0.246500313282013,0.0,0.111205689609051,56.0,0.0,0.334244310855865,,,-0.120324537158012,46.5299987792969,,1.93399572372437,-0.0198374856263399,0.0,2.79964995384216,0.0,-0.0936195105314255,0.0,0.0,,1.0,2.8740599155426,0.0,0.104990802705288,0.0,197.0,0.0,,,0.0,0.0,122.0,0.0,1.65096366405487,0.428571432828903,,0.0,0.0680413842201233,10.0833330154419,6.83080291748047,0.0,0.155437618494034,4.296875,0.0,3.0,,2.49307489395142,352.029998779297,0.0,,,,0.0240562614053488,0.0326073467731476,0.74851781129837,0.0,0.25,,0.40824830532074,0.0,0.0,6.0,0.0,,0.0,16.0,14.3234071731567,0.0,3.14734530448914,13.3283681869507,0.0,0.0,560.180541992188,0.0,17.9925518035889,1.0,621.234375,,9.13782787322998,18.3246440887451,0.0
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.798943161964417,1013.08978271484,5.68507051467896,33.1598777770996,1.0,0.0,940.744995117188,4.75040674209595,0.232307806611061,562.1337890625,0.0,4.08406734466553,0.0,,0.0,0.0,2.81586194038391,0.0,0.0,2.07271194458008,7.95972204208374,0.887118935585022,1.08724701404572,3.99703764915466,0.0,1.08039379119873,0.5,0.494525671005249,0.0,0.454138457775116,1.20313084125519,0.0,0.711378633975983,0.0,0.0,3.02578258514404,0.076562725007534,1.27788615226746,2.01125001907349,4.58496236801147,0.0,0.0,1.27715063095093,0.738096058368683,4.0,0.302216380834579,0.0,0.111021906137466,56.0,,0.373808860778809,,,-0.150770723819733,46.5299987792969,,2.07417607307434,-0.0715376883745193,0.0,2.80964088439941,0.0,0.092466413974762,0.0,0.0,,1.0,3.7756769657135,0.0,-0.1163340061903,0.0,190.0,0.0,,,1.0,,112.0,0.0,1.5,0.333333343267441,,0.0,0.0555555559694767,10.0833330154419,6.60385465621948,0.0,0.189678534865379,4.296875,0.0,2.0,,2.25,229.039993286133,0.0,,,,0.020833333954215,0.0707661062479019,0.604467511177063,0.0,0.16666667163372,,0.516397774219513,0.0,0.0,5.0,0.0,,0.0,17.0,57.5814971923828,0.0,3.53277564048767,18.9810428619385,0.0,1.0,691.631530761719,0.0,28.9658107757568,0.0,774.900512695312,,9.13782787322998,38.9343490600586,0.0
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.811611413955688,1172.68969726562,7.7708568572998,21.2056732177734,0.0,0.0,1072.47143554688,6.64261770248413,0.19245009124279,814.431091308594,0.0,5.33859014511108,0.0,,0.0,0.0,4.31372308731079,0.0,0.0,3.08332085609436,8.45986270904541,0.459655255079269,1.59447717666626,4.82401323318481,0.0,0.52942305803299,0.800000011920929,0.246426552534103,0.0,0.992761492729187,0.504244685173035,0.0,0.0,1.0,0.0,3.21972107887268,0.0306620299816132,0.0,2.07771754264832,5.0,0.0,0.0,1.29680478572845,0.783696174621582,3.0,0.284300923347473,0.0,0.144257128238678,78.0,0.0,0.308171808719635,,,-0.16556915640831,46.5299987792969,,1.87561523914337,0.0665507242083549,0.0,2.97497844696045,0.0,-0.130318507552147,0.0,0.0,,1.0,3.57279539108276,0.0,0.0945027992129326,0.0,459.0,0.0,,,0.0,0.0,238.0,0.0,10.1548261642456,0.444444447755814,,0.0,0.185395404696465,12.4567470550537,11.4499855041504,0.0,0.203614637255669,6.07438039779663,0.0,9.0,,3.49519896507263,489.029998779297,0.0,,,,0.0598527938127518,0.0394060574471951,0.331647902727127,0.0,0.25,,0.70710676908493,0.0,0.0,11.0,0.0,,0.0,21.0,18.3234062194824,0.0,3.14734530448914,18.3283672332764,0.0,1.0,821.005004882812,0.0,24.7670211791992,0.0,919.78564453125,0.0,11.3804693222046,24.3209190368652,0.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.333333343267441,660.2373046875,4.46632671356201,4.33209180831909,0.0,0.0,429.914581298828,3.73552012443542,0.0833333358168602,172.57861328125,0.0,3.21632647514343,0.0,,0.0,0.0,2.68676519393921,2.0,0.0,1.77903914451599,5.13186311721802,0.383061289787292,0.93685632944107,3.17370295524597,0.0,0.517322719097137,0.333333343267441,0.160987630486488,0.0,0.560395419597626,0.391456961631775,0.0,0.0,0.0,0.0,2.20618438720703,0.0240562614053488,0.0,1.6015739440918,4.16992521286011,0.0,0.0,1.12212014198303,0.609799146652222,2.0,0.268060028553009,0.0,0.133440062403679,46.0,0.0,0.145050957798958,,,-0.0684775412082672,13.1400003433228,,0.942809045314789,-0.00928083527833223,0.0,1.5,0.0,0.00477154599502683,0.0,0.0,,1.0,1.41421353816986,0.0,0.000461352872662246,0.0,79.0,0.117851130664349,,,0.0,0.0,70.0,0.0,6.86171770095825,0.25,,0.0,0.25,5.76000022888184,6.6689920425415,0.0,0.294627815485001,2.31952667236328,0.0,4.0,,0.996539771556854,252.009994506836,0.0510310381650925,,,,0.0867033451795578,0.0820131227374077,0.669159293174744,0.0,0.0,,0.0,0.0,0.0,5.0,1.0,,0.0,9.0,9.77446937561035,0.0,1.0,10.6641836166382,0.0,0.0,446.05419921875,0.0,13.9962759017944,1.0,506.601531982422,,6.10444784164429,9.66418361663818,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.577350258827209,478.589752197266,3.78769373893738,2.16618514060974,1.0,0.0,320.166900634766,3.3650438785553,0.0,85.6713714599609,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,4.88675117492676,0.303561210632324,0.333333343267441,2.61004233360291,0.0,0.239411175251007,0.666666686534882,0.262891709804535,0.0,0.0,0.286372244358063,0.0,1.63299322128296,0.0,0.0,1.91068363189697,0.0,1.0,1.07735025882721,4.0,0.0,0.0,0.566452920436859,0.414672315120697,2.0,0.087630569934845,0.0,0.0,36.0,,0.0168173983693123,,,-0.00572856608778238,26.0200004577637,,0.81649661064148,-0.0038037549238652,0.0,0.760079681873322,0.0,-0.000120649856398813,0.0,0.0,,1.0,1.13807117938995,0.0,0.00435938173905015,0.0,62.0,0.0,,,0.0,,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,233.009994506836,0.0,,,,0.0277777779847383,0.0438152849674225,0.538893818855286,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,7.0,8.35998821258545,0.0,0.333333343267441,8.16618537902832,0.0,0.0,381.779815673828,1.0,10.3323707580566,1.0,402.901947021484,,5.98312759399414,7.33237028121948,0.0
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.896162390708923,738.917419433594,5.64706563949585,16.3159580230713,1.0,0.0,668.218933105469,4.94489479064941,0.19245009124279,419.183258056641,0.0,3.87270736694336,0.0,,0.0,0.0,2.83691382408142,0.0,0.0,1.76171231269836,6.44297456741333,0.443208485841751,1.07993745803833,3.25174403190613,0.0,0.482378453016281,0.75,0.252920776605606,0.0,0.384399861097336,0.452755302190781,0.0,0.646330416202545,1.0,0.0,2.19303369522095,0.0306620299816132,1.15470051765442,1.38662433624268,4.58496236801147,0.0,0.0,0.802601516246796,0.451205492019653,3.0,0.172207355499268,0.0,0.0575424358248711,56.0,0.0,0.398556590080261,,,-0.212508544325829,66.7600021362305,,1.90891540050507,0.112766079604626,0.0,2.84120488166809,0.0,-0.184617355465889,0.0,0.0,,1.0,3.27486515045166,0.0,0.140194565057755,0.0,195.0,0.0,,,0.0,0.0,122.0,0.0,1.65096366405487,0.428571432828903,,0.0,0.0680413842201233,10.0833330154419,6.83080291748047,0.0,0.175366476178169,4.296875,0.0,3.0,,2.49307489395142,268.040008544922,0.0,,,,0.0240562614053488,0.0335447043180466,0.921269237995148,0.0,0.655185341835022,,0.825481832027435,0.0,0.0,5.0,0.0,,0.0,16.0,15.0978765487671,0.0,3.14734530448914,13.6604595184326,0.0,1.0,513.280578613281,0.0,18.7670211791992,0.0,571.369995117188,,9.13782787322998,19.3209190368652,0.0
-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%29,2.00316214561462,1205.78479003906,6.93087005615234,16.3286457061768,4.0,0.288675129413605,1057.46923828125,6.83279705047607,0.433012694120407,778.371337890625,0.0,4.50412368774414,0.144337564706802,,0.0,0.0,2.99987840652466,0.0,0.0,2.17652297019958,9.61207675933838,1.38607585430145,1.47153210639954,4.87404251098633,0.0,1.32890009880066,0.800000011920929,1.44219958782196,1.41421353816986,0.898810923099518,1.10385501384735,0.25,4.11895322799683,1.0,0.0,4.38262033462524,0.25,2.96636366844177,2.12076687812805,4.90689039230347,0.0833333358168602,2.37841415405273,1.1740300655365,0.685666978359222,2.0,0.394368141889572,0.0,0.193701833486557,72.0,0.0,0.280054688453674,,,-0.258700877428055,41.8199996948242,,2.72374987602234,0.197142720222473,0.0,3.11561489105225,0.0,-0.0864437744021416,1.0,0.0,,1.0,3.27341508865356,0.0,0.00556366657838225,0.0,402.0,0.0,1.0,,0.0,0.0,205.0,1.0,3.30192732810974,0.444444447755814,,0.0,0.0833333358168602,13.0666666030884,6.29469060897827,0.0,0.100592233240604,5.36507940292358,1.63299322128296,4.0,,4.16528940200806,814.030029296875,0.0,,,,0.0277777779847383,0.0252291187644005,0.862503409385681,0.0,0.0,,0.5,0.0,0.0,5.0,0.0,,0.0,19.0,16.9089260101318,0.0,0.965489387512207,16.3286457061768,1.04004192352295,0.0,821.576171875,0.0,23.5455856323242,3.0,907.843078613281,0.0,11.4746913909912,20.8266448974609,0.0
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.788675129413605,653.701843261719,4.69837713241577,7.99655437469482,1.0,0.0,523.302856445312,4.27587413787842,0.16666667163372,284.541778564453,0.0,2.91976571083069,0.0,,0.0,0.0,2.08652830123901,0.0,0.0,1.57210290431976,5.79499959945679,0.428652435541153,0.603098630905151,3.06416654586792,0.0,0.401548266410828,0.666666686534882,0.281620442867279,0.0,0.328532844781876,0.392436563968658,0.0,1.09204828739166,1.0,0.0,2.18164896965027,0.0340206921100616,1.5,1.29315364360809,4.32192802429199,0.0,0.0,0.757660746574402,0.455443143844604,2.0,0.141496062278748,0.0,0.0586770139634609,46.0,0.0,0.138882786035538,,,-0.0349896587431431,43.0900001525879,,1.38960480690002,-0.027365155518055,0.0,1.52280783653259,0.0,0.00495337741449475,0.0,0.0,,1.0,1.98179233074188,0.0,-0.0306391548365355,0.0,117.0,0.0,,,0.0,0.0,80.0,0.0,3.53277564048767,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,6.4474196434021,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,271.019989013672,0.0,,,,0.0277777779847383,0.0299263969063759,0.743230164051056,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,11.0,11.1344566345215,0.0,1.65096366405487,10.4982776641846,0.0,0.0,485.870361328125,1.0,13.9965543746948,1.0,527.351806640625,,7.56047773361206,11.9965543746948,0.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.6910440325737,737.0263671875,5.73638200759888,11.8266448974609,1.0,0.0,642.913269042969,4.78591108322144,0.117851130664349,414.201385498047,0.0,3.60926818847656,0.0,,0.0,0.0,2.54594278335571,1.0,0.0,1.79513692855835,6.91035461425781,0.352952837944031,1.08662402629852,3.76407265663147,0.0,0.357405811548233,1.0,0.221225038170815,0.0,0.424757897853851,0.359788745641708,0.0,1.28268933296204,1.0,0.0,2.34247875213623,0.0138888889923692,0.685006737709045,1.42181777954102,4.58496236801147,0.0,0.0,0.83363002538681,0.517934501171112,2.0,0.210588991641998,0.0,0.0745145007967949,54.0,,0.287610024213791,,,-0.189837872982025,52.3199996948242,,1.42846834659576,0.0801753774285316,0.0,1.72322940826416,0.0,-0.0148130692541599,0.0,0.0,,1.0,2.0198929309845,0.0,-0.0068562775850296,0.0,211.0,0.0,,,0.0,,140.0,0.0,3.83851957321167,0.5,,0.0,0.0833333358168602,10.0833330154419,7.73231601715088,0.0,0.131445854902267,4.88888883590698,0.0,4.0,,3.11418676376343,397.029998779297,0.0,,,,0.0277777779847383,0.0299263969063759,0.910414338111877,0.0,0.0,,0.5,0.0,0.0,5.0,0.0,,0.0,14.0,13.9089260101318,0.0,1.31037068367004,13.1624612808228,0.0,1.0,554.621887207031,1.0,17.1031150817871,2.0,599.886474609375,,8.97469139099121,15.9928302764893,0.0
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.902368903160095,813.698608398438,5.64706563949585,18.2086448669434,0.0,0.0,718.919677734375,4.96276092529297,0.284517794847488,399.850280761719,0.0,3.87022233009338,0.0,,0.0,0.0,2.6262321472168,0.0,0.0,1.93356513977051,6.61525297164917,0.685956537723541,1.26579093933105,3.41811323165894,0.0,0.63110363483429,1.0,0.358800143003464,0.0,0.419323533773422,0.642725229263306,0.0,0.0,0.0,0.0,2.48797702789307,0.0669770687818527,0.0,1.66157364845276,4.58496236801147,0.0,0.0,0.897115290164948,0.55580198764801,3.0,0.243003889918327,0.0,0.0578331165015697,56.0,0.0,0.223125174641609,,,-0.0529836043715477,51.2099990844727,,2.06622362136841,0.0025620695669204,0.0,2.33734011650085,0.0,-0.0273873843252659,0.0,0.0,,1.0,2.81630682945251,0.0,-0.0240137260407209,0.0,195.0,0.0,,,1.0,0.0,112.0,0.0,2.62074136734009,0.5,,0.0,0.0680413842201233,10.0833330154419,7.48569059371948,0.0,0.155437618494034,4.296875,0.0,3.0,,2.49307489395142,124.050003051758,0.0,,,,0.0240562614053488,0.0519244112074375,0.756662487983704,0.0,0.721124768257141,,0.0,0.0,0.0,5.0,0.0,,0.0,16.0,22.3961486816406,0.0,1.65096366405487,15.5569467544556,0.0,1.0,562.629028320312,0.0,22.0065898895264,0.0,632.089904785156,0.0,9.13782787322998,24.1801338195801,0.0
-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-1,0.5,450.459320068359,4.30453062057495,6.32836771011353,0.0,0.0,335.864044189453,3.6421070098877,0.16666667163372,144.976303100586,0.0,2.59263896942139,0.0,,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,4.29499959945679,0.130245730280876,0.451184451580048,2.36480784416199,0.0,0.122617043554783,999.0009765625,0.0833333358168602,0.0,0.235702261328697,0.0868304893374443,0.0,0.0,1.0,0.0,1.46808743476868,0.0,0.0,0.891640186309814,4.32192802429199,0.0,0.0,0.506194233894348,0.287289351224899,1.0,0.054755475372076,0.0,0.0130945695564151,40.0,,0.264795362949371,,,-0.138900905847549,40.1300010681152,,1.04044008255005,0.0180205646902323,0.0,1.05473780632019,0.0,-0.010925030335784,0.0,0.0,,0.0,1.04044008255005,0.0,-0.000577134662307799,1.0,9000000512.0,0.0,,,0.0,,820130816.0,0.0,6.08364343643188,0.999000012874603,,0.0,0.102062076330185,10.0,4.74510288238525,0.0,0.0589255653321743,4.76033067703247,0.0,5.0,,3.11111116409302,106.029998779297,0.0,,,,0.0320750139653683,0.0160375069826841,,0.0,0.5,,0.0,0.0,0.0,0.0,5.0,,0.0,9.0,14.2127227783203,0.0,1.0,9.66418361663818,0.0,1.0,357.433959960938,0.0,12.4386529922485,0.0,383.633331298828,,6.69023466110229,10.3283681869507,0.0
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.40824830532074,127.914947509766,2.27005553245544,0.0,2.0,0.0,53.1194877624512,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.86180734634399,0.235702261328697,0.0,2.026038646698,0.0,0.0,0.5,0.235702261328697,0.333333343267441,0.0,0.0,0.0,1.41421353816986,0.0,0.0,1.38553214073181,0.0,1.41421353816986,0.643950521945953,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0270461514592171,0.0,0.0,-0.00855119153857231,26.0200004577637,0.0,0.40824830532074,-0.00479202764108777,0.0,0.0,0.0,-0.000179856477188878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,205.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.603693246841431,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,5.35998821258545,0.0,0.0,4.16618537902832,0.0,0.0,167.088851928711,1.0,4.33237028121948,2.0,146.767623901367,0.0,4.28445720672607,2.16618514060974,0.0
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.636082768440247,608.963317871094,5.25321865081787,14.3763866424561,0.0,0.0,533.755615234375,4.36065673828125,0.20412415266037,303.690582275391,0.0,3.34855341911316,0.0,,0.0,0.0,2.62088251113892,0.0,0.0,1.79927670955658,5.55870962142944,0.372172027826309,0.702221035957336,2.94048285484314,0.0,0.41628423333168,0.666666686534882,0.185150861740112,0.0,0.34432190656662,0.34151828289032,0.0,0.0,0.0,0.0,1.93377661705017,0.0322748608887196,0.0,1.26041793823242,4.45943164825439,0.0,0.0,0.753454267978668,0.402285575866699,2.0,0.119209244847298,0.0,0.0405527837574482,50.0,0.0,0.198114588856697,,,-0.0441579595208168,51.2099990844727,,1.48758697509766,0.00398724107071757,0.0,2.22699189186096,0.0,-0.0457524955272675,0.0,0.0,,1.0,2.58764219284058,0.0,-0.0845037698745728,0.0,150.0,0.0,,,1.0,0.0,89.0,0.0,5.08567523956299,0.400000005960464,,0.0,0.0833333358168602,9.09090900421143,5.67623996734619,0.0,0.107038088142872,4.13265323638916,0.0,4.0,,2.21453285217285,146.039993286133,0.0,,,,0.0277777779847383,0.0284601077437401,0.572630226612091,0.0,0.814325273036957,,0.0,0.0,0.0,5.0,0.0,,0.0,14.0,13.6833953857422,0.0,1.0,12.6052093505859,0.0,1.0,438.410339355469,0.0,16.1031150817871,0.0,487.488220214844,,8.26758480072021,16.4911079406738,0.0
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.760079681873322,758.986755371094,4.19837713241577,9.85521221160889,1.0,0.0,574.710144042969,3.87279200553894,0.16666667163372,200.168319702148,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,6.49983787536621,0.916017174720764,0.504473328590393,3.37192726135254,0.0,0.812237024307251,0.666666686534882,0.493993490934372,0.0,0.0680413842201233,0.97514134645462,0.0,1.31037068367004,0.0,0.0,2.73196339607239,0.107142858207226,1.31037068367004,1.81413245201111,4.16992521286011,0.0,0.0,0.953808188438416,0.607593774795532,3.0,0.20446702837944,0.0,0.0309294778853655,42.0,0.0,0.0567921362817287,0.0,,-0.0130182961001992,0.0,,1.47827804088593,-0.0301889162510633,0.0,1.55802857875824,0.0,0.0164602305740118,0.0,0.0,,1.0,2.07593297958374,0.0,0.00230045220814645,0.0,84.0,0.0,0.0,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,0.0,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,153.020004272461,0.0,0.0,,,0.0240562614053488,0.0786107331514359,0.630787193775177,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,10.0,24.4255065917969,0.0,1.65096366405487,12.9034748077393,0.0,0.0,558.776123046875,0.0,19.8069496154785,1.0,607.754333496094,0.0,6.85337114334106,25.519702911377,0.0
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,1.09001851081848,1275.64880371094,5.53658103942871,33.0676116943359,1.0,0.0,1187.52648925781,5.180739402771,0.461844056844711,657.121887207031,0.0,4.21390581130981,0.0,,0.0,0.0,2.82970356941223,0.0,0.0,1.69728994369507,8.46462917327881,1.59148192405701,1.07184708118439,4.31564807891846,0.0,1.86304497718811,1.0,0.621367633342743,0.0,0.382597297430038,2.01121258735657,0.0,0.577350258827209,1.0,0.0,3.44222593307495,0.243524208664894,1.91925978660583,2.70807790756226,4.58496236801147,0.0,0.0,1.4663097858429,0.726183891296387,4.0,0.410944193601608,0.0,0.127988070249557,58.0,0.0,0.213363349437714,0.0,,-0.0360704883933067,17.0699996948242,,2.73249387741089,-0.0591859854757786,0.0,3.65220069885254,0.0,-0.0200085733085871,0.0,0.0,,1.0,4.5040488243103,0.0,-0.000469412509119138,0.0,185.0,0.0,0.0,,0.0,0.0,106.0,0.0,1.0,0.5,0.0,0.0,0.0555555559694767,10.0833330154419,5.08567523956299,0.0,0.198741674423218,3.80622839927673,0.0,2.0,,2.04081630706787,157.039993286133,0.0,0.0,,,0.020833333954215,0.0812850072979927,0.830754339694977,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,0.0,0.0,18.0,35.9127311706543,0.0,5.67623996734619,18.1873035430908,0.0,0.0,839.675109863281,0.0,29.3746089935303,1.0,951.560607910156,0.0,9.30096530914307,47.7518539428711,0.0
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.40824830532074,432.645965576172,5.27005577087402,7.33209180831909,2.0,0.0,360.496765136719,3.95028901100159,0.0,306.642181396484,0.0,2.13502788543701,0.0,0.0,0.0,0.0,1.33291590213776,7.0,0.0,0.817513883113861,7.85799598693848,0.102062076330185,0.489681273698807,4.76478433609009,0.0,0.0721687823534012,0.800000011920929,0.144337564706802,0.111111111938953,0.283756941556931,0.0510310381650925,0.0,3.57028555870056,1.0,0.0,3.21978211402893,0.0,0.70710676908493,1.88239216804504,4.45943164825439,0.0,0.0,1.15427553653717,0.691196084022522,0.0,0.400361090898514,0.0,0.220598042011261,40.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000106062878330704,0.0,212.0,0.0,0.0,0.0,0.0,0.0,139.0,0.0,9.33325862884521,0.444444447755814,0.0,0.0,0.0,11.0,2.07099652290344,0.0,0.0,8.10000038146973,0.0,0.0,0.0,10.0,790.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.919630527496338,0.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,0.0,0.0,8.0,11.7744693756104,0.0,0.0,10.3320922851562,0.0,0.0,470.746429443359,0.0,10.6641836166382,2.0,451.030609130859,0.0,8.52709770202637,8.33209228515625,0.0
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.705118358135223,618.068481445312,4.71521425247192,10.6565818786621,0.0,0.0,516.705200195312,4.16961240768433,0.232307806611061,269.640167236328,0.0,3.03412985801697,0.0,,0.0,0.0,2.33534574508667,0.0,0.0,1.34171581268311,5.20382833480835,0.351003617048264,0.565641164779663,2.77456378936768,0.0,0.361334472894669,0.666666686534882,0.192620202898979,0.0,0.240562617778778,0.282295405864716,0.0,0.0,1.0,0.0,1.86575591564178,0.0347713306546211,0.0,1.1591705083847,4.32192802429199,0.0,0.0,0.673885881900787,0.349902540445328,2.0,0.101720884442329,0.0,0.0325227901339531,46.0,,0.157259330153465,,,-0.0620666518807411,64.3099975585938,,1.49826681613922,0.0165683850646019,0.0,2.17455840110779,0.0,-0.0794019550085068,0.0,0.0,,1.0,2.13370633125305,0.0,0.0469016917049885,0.0,114.0,0.0,,,0.0,,76.0,0.0,3.96540641784668,0.400000005960464,,0.0,0.0833333358168602,8.10000038146973,5.55315780639648,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,1.99111115932465,199.029998779297,0.0,,,,0.0277777779847383,0.0263114888221025,0.617849290370941,0.0,0.25,,0.0,0.0,0.0,5.0,0.0,,0.0,12.0,11.9089260101318,0.0,2.38110160827637,10.8303689956665,0.0,1.0,451.836090087891,0.0,14.7159271240234,0.0,495.088043212891,,7.56047773361206,13.9928302764893,0.0
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,34.5546264648438,1.91421353816986,0.0,0.0,0.0,13.6344547271729,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.23167061805725,0.0,0.0,0.95845627784729,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,1.0,0.362238019704819,0.0,0.0,0.0912870913743973,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.110649704933167,0.0,0.0,-0.0633222535252571,20.2299995422363,0.0,0.0,0.00563787436112761,0.0,0.0,0.0,0.00235952413640916,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,37.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.766103208065033,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,1.0,1.0,4.77446889877319,1.0,0.0,3.33209204673767,0.0,0.0,71.0493621826172,0.0,2.33209204673767,1.0,56.3414535522461,0.0,3.41421365737915,1.33209192752838,0.0
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.607487261295319,713.830993652344,5.75321865081787,15.5414896011353,1.0,0.0,652.102233886719,4.6915545463562,0.19245009124279,444.520233154297,0.0,3.65274381637573,0.0,,0.0,0.0,2.85972309112549,1.0,0.0,1.74069023132324,6.78021812438965,0.355696588754654,0.875942349433899,3.70498728752136,0.0,0.412004142999649,0.75,0.17838516831398,0.0,0.39510440826416,0.386286795139313,0.0,1.19921183586121,1.0,0.0,2.23761916160583,0.0306620299816132,0.766309440135956,1.39939546585083,4.58496236801147,0.0,0.0,0.855097234249115,0.476944953203201,2.0,0.181889340281487,0.0,0.0697719752788544,54.0,,0.332711815834045,,,-0.188510850071907,46.5299987792969,,1.49967288970947,0.0865993350744247,0.0,2.34221935272217,0.0,-0.145152628421783,0.0,0.0,,1.0,2.66876363754272,0.0,0.106863349676132,0.0,201.0,0.0,,,0.0,,127.0,0.0,4.11402320861816,0.428571432828903,,0.0,0.0833333358168602,10.0833330154419,6.5518536567688,0.0,0.131445854902267,4.88888883590698,0.0,4.0,,2.77777767181396,352.029998779297,0.0,,,,0.0277777779847383,0.0263114888221025,0.777278423309326,0.0,0.25,,0.70710676908493,0.0,0.0,5.0,0.0,,0.0,15.0,14.3234071731567,0.0,2.38110160827637,13.3283681869507,0.0,1.0,528.716003417969,0.0,17.434928894043,2.0,576.44873046875,,8.97469139099121,17.6567363739014,0.0
-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%2Fs1,3.40596508979797,3247.13940429688,9.6227741241455,33.3320922851562,4.0,0.571975290775299,3408.63134765625,10.1181087493896,0.701981246471405,2788.46508789062,0.0,7.80978631973267,0.161947965621948,0.0,0.0,2.0,5.94824552536011,7.0,0.0,4.10929584503174,14.5432252883911,4.86006927490234,3.61697745323181,8.65949440002441,0.0,8.24303817749023,0.800000011920929,2.67432928085327,2.72879838943481,1.88678872585297,10.6973104476929,0.413262367248535,11.6761655807495,1.0,0.0,8.75002002716064,0.642952680587769,5.27979898452759,6.69780969619751,5.39231729507446,0.155502110719681,5.53277540206909,5.34629487991333,3.58375120162964,0.0,2.90827965736389,0.825481832027435,1.51866102218628,114.0,0.0,0.0759923309087753,0.0,0.0,-0.0219053737819195,20.2299995422363,0.0,6.01308012008667,-0.0146848103031516,0.0,9.6026554107666,0.0,0.00042645403300412,3.0,0.0,0.0,1.0,12.3006086349487,0.0,-0.00877075642347336,3.0,856.0,0.0,0.0,0.0,1.0,0.0,311.0,2.0,8.20534992218018,0.444444447755814,0.0,0.0,0.0991435572504997,17.3553714752197,9.32338905334473,0.0,0.406962960958481,5.8938775062561,8.48597717285156,0.0,0.0,3.34710741043091,2716.01000976562,0.0,0.0,0.0,0.0,0.0926977023482323,0.369528621435165,0.831937789916992,2.0,0.0,0.0,0.0,0.0,0.0,1.0,7.0,1.0,0.0,38.0,21.7744693756104,0.0,1.65096366405487,22.3320922851562,4.01156044006348,2.0,1800.93994140625,0.0,35.9962768554688,4.0,2149.39819335938,0.0,15.8889055252075,38.6641845703125,0.0
-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-1,1.51036298274994,823.591674804688,4.60517168045044,7.16618537902832,3.0,0.288675129413605,623.849670410156,4.70095920562744,0.433012694120407,347.911804199219,0.0,2.82991647720337,0.144337564706802,,0.0,0.0,1.96861410140991,0.0,0.0,1.3690824508667,9.43906593322754,1.71438097953796,0.535074770450592,4.38555717468262,0.0,1.64145445823669,999.0009765625,1.88561809062958,1.5,0.306186228990555,1.37862288951874,0.353553384542465,4.02369213104248,0.0,0.0,4.66757917404175,0.353553384542465,1.5,2.06756949424744,4.45943164825439,0.117851130664349,0.0,1.18511736392975,0.679265797138214,1.0,0.281063169240952,0.0,0.136082768440247,48.0,0.0,0.114621914923191,,,-0.0831901207566261,0.0,,1.86188173294067,0.0192621946334839,0.0,2.10315251350403,0.0,0.00600936589762568,0.0,0.0,,0.0,2.15055680274963,0.0,0.000586918380577117,0.0,10000000000.0,0.0,0.0,,0.0,0.0,-1474836480.0,0.0,6.08364343643188,0.999000012874603,,0.0,0.102062076330185,11.0,3.04182171821594,0.0,0.0510310381650925,4.13265323638916,0.0,5.0,,3.26530623435974,466.019989013672,0.0,,,,0.0320750139653683,0.0226804614067078,,0.0,0.0,,0.0,0.0,0.0,0.0,6.0,,0.0,11.0,121.998649597168,0.0,0.0,10.664740562439,0.0,0.0,615.638793945312,0.0,14.3323707580566,0.0,634.633850097656,0.0,7.61288404464722,11.3323707580566,0.0
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.20412415266037,511.097747802734,4.43185186386108,5.4985556602478,0.0,0.0,393.428100585938,3.29271101951599,0.0,209.217834472656,0.0,2.42166829109192,0.0,0.0,0.16666667163372,0.0,1.88406312465668,6.0,0.333333343267441,1.30929589271545,5.76720476150513,0.335410207509995,0.492799282073975,3.56403827667236,0.0,0.413523942232132,1.0,0.15811388194561,0.0,0.246399641036987,0.328457921743393,0.0,0.0,0.0,0.0,2.38031601905823,0.0,0.0,1.65494298934937,4.16992521286011,0.0,0.0,1.11732602119446,0.688116431236267,0.0,0.22266361117363,0.0,0.101545244455338,38.0,0.0,0.19924034178257,0.0,0.0,-0.104994580149651,41.2900009155273,0.0,0.433012694120407,-0.105872131884098,0.0,0.654647946357727,0.0,0.154904410243034,0.0,0.333333343267441,0.0,0.0,0.637136876583099,0.0,-0.0168253853917122,0.0,94.0,0.0,0.0,0.0,0.0,1.0,81.0,0.0,6.67872285842896,0.5,0.0,0.0,0.102062076330185,7.11111116409302,0.0,0.0,0.0721687823534012,3.92000007629395,0.0,0.0,0.0,2.38016533851624,504.029998779297,0.0,1.0,0.0,0.0,0.0559016987681389,0.0395284704864025,0.788469195365906,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,8.0,10.079963684082,0.0,0.0,9.99711132049561,0.0,0.0,435.182708740234,1.0,10.9971113204956,6.0,454.316772460938,0.0,6.52709770202637,8.7199764251709,0.0
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,1.05156683921814,1062.17541503906,4.46410179138184,46.6579627990723,0.0,0.0,919.217224121094,4.20626735687256,0.496011286973953,542.155151367188,0.0,2.93247842788696,0.0,0.0,0.0,0.0,1.2142448425293,0.0,0.0,0.444444447755814,8.80336093902588,2.15638256072998,0.0,4.15168046951294,0.0,1.89696860313416,0.666666686534882,0.926330506801605,0.0,0.0,2.23559403419495,0.0,0.0,4.0,0.0,3.80350112915039,0.444822877645493,0.0,2.5200629234314,4.32192802429199,0.0,0.0,0.926330506801605,0.321428567171097,0.0,0.0,0.0,0.0,42.0,0.0,0.195325762033463,0.0,0.0,-0.0433839522302151,0.0,0.0,2.42848968505859,-0.0667404532432556,0.0,2.26581168174744,0.0,-0.00285590719431639,0.0,0.0,0.0,0.0,2.60712242126465,0.0,-0.0309224259108305,0.0,121.0,0.0,0.0,0.0,0.0,0.0,70.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,10.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.11111116409302,9.0600004196167,0.0,0.0,0.0,6.0,0.0,0.0,0.622783362865448,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,12.0,56.2765197753906,0.0,3.96540641784668,20.7104244232178,0.0,2.0,849.533142089844,0.0,43.0394058227539,0.0,898.04638671875,0.0,8.309401512146,62.2741928100586,0.0
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.773159742355347,771.837951660156,6.19837713241577,9.99627590179443,1.0,0.0,647.779174804688,5.30268716812134,0.235702261328697,440.771453857422,0.0,3.89307284355164,0.0,,0.0,1.0,2.30774211883545,1.0,0.0,1.75152254104614,7.61746168136597,0.429125070571899,0.941583514213562,4.06471395492554,0.0,0.313521504402161,1.0,0.336294502019882,0.5,0.563737988471985,0.260930955410004,0.0,1.93749153614044,2.0,0.0,2.84206128120422,0.0294627826660872,2.78495335578918,1.56121611595154,4.70043992996216,0.0,0.0,0.846315920352936,0.511972844600677,1.0,0.220041275024414,0.0,0.100851751863956,58.0,,0.273807913064957,,,-0.19857931137085,26.2999992370605,,1.64011943340302,0.113355398178101,0.0,1.18986868858337,0.0,-0.0566760562360287,0.0,0.0,,2.0,1.27373421192169,0.0,0.00409133639186621,0.0,280.0,0.0,,,0.0,,163.0,0.0,7.73231601715088,0.5,,0.0,0.102062076330185,11.0769233703613,5.66530609130859,0.0,0.0721687823534012,5.671875,0.0,5.0,,4.15224933624268,469.019989013672,0.0,,,,0.0320750139653683,0.0226804614067078,0.700062930583954,0.0,0.0,,0.5,0.0,0.0,5.0,0.0,,0.0,14.0,14.5489377975464,0.0,1.31037068367004,13.9962759017944,0.0,2.0,617.083984375,0.0,17.7707443237305,2.0,654.369567871094,,9.6817979812622,16.3246440887451,0.0
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,48.2859039306641,1.91421353816986,0.0,0.0,0.0,18.0514488220215,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.99532055854797,0.0,0.0,1.61801147460938,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.790553510189056,0.0,0.0,0.253546267747879,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.144259199500084,0.0,0.0,-0.0369667001068592,20.2299995422363,0.0,0.0,-0.0696160346269608,0.0,0.0,0.0,0.034453134983778,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,52.0200004577637,0.0,0.0,0.0,1.0,0.0,0.0,0.429837912321091,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,12.4872226715088,0.0,0.0,5.28382921218872,0.0,0.0,101.964263916016,0.0,4.28382921218872,2.0,81.2007675170898,0.0,3.41421365737915,3.93198561668396,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,233.878387451172,3.0,0.0,0.0,0.0,116.939193725586,2.12132024765015,0.0,0.0,0.0,1.5,0.0,,0.0,0.0,1.06066012382507,0.0,0.0,0.75,3.46410155296326,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.666666686534882,3.58496260643005,0.0,0.0,0.38490018248558,0.222222223877907,0.0,0.0,0.0,0.0,24.0,0.0,0.0,,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,27.0,0.0,,,0.0,,36.0,0.0,9.1254653930664,0.0,,0.0,0.125,4.16666650772095,0.0,0.0,0.0,2.22222232818604,0.0,6.0,,1.33333337306976,114.0,0.0,,,,0.0370370373129845,0.0,0.282414197921753,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,3.0,6.0,0.0,0.0,6.0,0.0,0.0,233.878387451172,0.0,6.0,0.0,233.878387451172,,4.24264049530029,3.0,0.0
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.952529728412628,1282.87463378906,4.60906076431274,154.064392089844,0.0,0.0,1084.181640625,4.39026069641113,0.272165536880493,494.115631103516,0.0,3.34344482421875,0.0,,0.0,0.0,2.35571956634521,0.0,0.0,1.30466866493225,9.4937973022461,1.43194711208344,0.69780433177948,4.82424879074097,0.0,2.99095296859741,0.666666686534882,0.95017522573471,0.0,0.111111111938953,2.79625225067139,0.0,0.0,0.0,0.0,4.34239101409912,0.12677313387394,0.0,2.64847993850708,4.32192802429199,0.0,0.0,2.79326272010803,0.736177682876587,4.0,0.70320862531662,0.0,0.0365962535142899,48.0,0.0,0.114106245338917,,,-0.0149421878159046,20.2299995422363,,2.00613451004028,-0.0450074598193169,0.0,2.69851565361023,0.0,-0.0095881773158908,0.0,0.0,,0.0,3.27736973762512,0.0,-0.0061816917732358,0.0,110.0,0.0,,,0.0,,76.0,0.0,0.5,0.400000005960464,,0.0,0.0555555559694767,8.10000038146973,5.11154460906982,0.0,0.222222223877907,2.93877553939819,0.0,2.0,,1.75,79.0400009155273,0.0,,,,0.020833333954215,0.132064506411552,0.538757979869843,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,13.0,140.548736572266,0.0,3.53277564048767,27.2901191711426,0.0,0.0,895.823791503906,0.0,48.5802383422852,0.0,992.0908203125,,7.72361469268799,63.3041877746582,0.0
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.52578341960907,1142.41369628906,6.87700986862183,15.3283681869507,0.0,0.0,1041.45471191406,5.65529680252075,0.19245009124279,766.976013183594,0.0,4.78679990768433,0.0,,0.0,0.0,3.70480060577393,0.0,0.0,2.8459792137146,7.68175077438354,0.461675941944122,1.33883595466614,4.52549123764038,0.0,0.573766946792603,1.0,0.217697709798813,0.0,0.916116058826447,0.606190621852875,0.0,0.0,1.0,0.0,3.06117486953735,0.0340206921100616,0.0,2.07195544242859,4.80735492706299,0.0,0.0,1.34572184085846,0.863253831863403,2.0,0.331733167171478,0.0,0.186564221978188,68.0,0.0,0.12397638708353,0.0,,-0.0403015948832035,17.0699996948242,,1.54151904582977,-0.018432579934597,0.0,2.28553605079651,0.0,-0.00318840402178466,0.0,0.0,,2.0,2.983478307724,0.0,-6.70578083372675e-05,0.0,307.0,0.0,0.0,,0.0,0.0,183.0,0.0,13.9952611923218,0.5,0.0,0.0,0.20412415266037,10.5155553817749,11.7705345153809,0.0,0.117851130664349,5.18559551239014,0.0,10.0,,2.75,443.010009765625,0.0,0.0,,,0.0641500279307365,0.0320750139653683,0.720762670040131,0.0,0.0,,0.0,0.0,0.0,11.0,0.0,,0.0,18.0,14.7744693756104,0.0,2.38110160827637,15.3320922851562,0.0,0.0,802.380126953125,0.0,19.6641845703125,0.0,900.847961425781,0.0,9.8031187057495,19.3283672332764,0.0
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.288675129413605,337.183746337891,4.80806064605713,7.99627590179443,2.0,0.0,292.670379638672,3.38962864875793,0.0,241.074554443359,0.0,2.08195114135742,0.0,0.0,0.0,0.0,1.37993609905243,5.0,0.0,0.637136876583099,6.8520302772522,0.0833333358168602,0.420630484819412,3.96469044685364,0.0,0.100592233240604,1.0,0.0589255653321743,0.125,0.144337564706802,0.0711294487118721,0.0,3.05521059036255,1.0,0.0,2.26212787628174,0.0,0.516397774219513,1.28977942466736,4.32192802429199,0.0,0.0,0.752493977546692,0.350261896848679,0.0,0.189177498221397,0.0,0.0721687823534012,36.0,0.0,0.268475741147995,0.0,0.0,-0.166817396879196,26.2999992370605,1.0,0.40824830532074,0.0585951693356037,0.0,0.492799282073975,0.0,-0.0217748712748289,0.0,0.0,0.0,0.0,0.348461717367172,0.0,-0.00472356239333749,0.0,150.0,0.0,0.0,0.0,0.0,0.0,107.0,0.0,4.32963848114014,0.5,0.0,0.0,0.0,10.0,2.30526971817017,0.0,0.0,7.11111116409302,0.0,0.0,0.0,7.0,535.02001953125,0.0,0.0,1.0,0.0,0.0,0.0,0.922808766365051,0.0,0.0,0.0,0.5,0.0,0.0,0.0,4.0,0.0,0.0,8.0,11.5489377975464,0.0,0.0,9.99627590179443,0.0,1.0,364.535552978516,0.0,10.7707452774048,3.0,348.049713134766,0.0,7.81999111175537,8.99627590179443,0.0
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,3.12132024765015,906.790893554688,3.70710682868958,9.0,6.0,0.70710676908493,487.81640625,5.29809713363647,0.0,494.99853515625,0.0,1.06066012382507,0.0,0.0,0.0,0.0,1.5909903049469,0.0,0.0,0.0,8.22474479675293,1.83711731433868,0.0,4.22474479675293,0.0,6.12372446060181,1.0,4.67423439025879,4.94815444946289,0.0,4.59279346466064,1.22474491596222,0.0,0.0,0.0,6.98042106628418,0.0,0.0,1.83711731433868,4.16992521286011,0.0,6.92820310592651,2.75567603111267,0.0,0.0,0.0,0.5,0.0,42.0,0.0,0.0244091507047415,0.0,0.0,-0.00873476453125477,25.2999992370605,0.0,1.06066012382507,-0.00707833096385002,0.0,3.5355339050293,0.0,0.00255358102731407,2.0,0.0,0.0,0.0,2.65165042877197,0.0,0.00105493958108127,2.0,88.0,0.0,0.0,0.0,0.0,0.0,52.0,0.0,0.0,0.5,0.0,0.0,0.0,9.0,0.0,0.0,0.0,2.31952667236328,0.0,0.0,0.0,8.0,604.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.34808212518692,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,15.1277532577515,0.0,0.0,11.3395700454712,0.0,0.0,675.666687011719,0.0,23.0187110900879,6.0,712.807495117188,0.0,7.707106590271,6.0,0.0
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,1.00985622406006,1074.78247070312,7.09575414657593,22.0960388183594,2.0,0.0,1065.10693359375,5.98533487319946,0.310301214456558,779.27294921875,0.0,5.09976768493652,0.0,,0.0,0.0,3.45949649810791,0.0,0.0,2.35127067565918,8.4423942565918,0.649527430534363,1.43741416931152,4.15970230102539,0.142857149243355,0.730073213577271,0.800000011920929,0.322168797254562,0.111111111938953,1.00514221191406,0.707446336746216,0.0,1.34164083003998,2.0,0.0,2.78519296646118,0.0499732792377472,2.45254445075989,1.8779730796814,4.90689039230347,0.0,0.0,1.10339856147766,0.63902074098587,3.0,0.30256861448288,0.0,0.149044290184975,70.0,0.0,0.57926207780838,,,-0.393903344869614,78.620002746582,,2.60575413703918,0.214499562978745,0.0,3.60367035865784,0.0,-0.129430592060089,0.0,0.0,,2.0,4.26016139984131,0.0,0.0274391509592533,0.0,378.0,0.0,0.0,,0.0,0.0,195.0,0.0,1.65096366405487,0.444444447755814,0.0,0.0,0.0680413842201233,13.0666666030884,8.09800910949707,0.0,0.146608799695969,5.91499996185303,0.0,3.0,,3.22560000419617,466.049987792969,0.0,,,,0.0240562614053488,0.0379451513290405,0.763081014156342,0.0,0.142857149243355,,1.06904494762421,0.0,0.0,4.0,0.0,,0.0,22.0,18.4578647613525,0.0,4.50879764556885,17.1587371826172,0.0,2.0,723.374877929688,1.0,23.2096767425537,0.0,813.697204589844,0.0,11.4222850799561,25.8194751739502,0.0
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.40824830532074,227.281463623047,3.77005553245544,4.66418409347534,1.0,0.0,167.610214233398,2.88962864875793,0.0,121.001556396484,0.0,1.38502776622772,0.0,0.0,0.0,0.0,0.80258584022522,4.0,0.0,0.433012694120407,5.18388891220093,0.0456435456871986,0.288675129413605,2.98839116096497,0.0,0.0322748608887196,1.0,0.0645497217774391,0.0,0.0,0.0228217728435993,0.0,1.80720400810242,1.0,0.0,1.85084533691406,0.0,0.200000002980232,0.994195580482483,4.0,0.0,0.0,0.526225745677948,0.231932729482651,0.0,0.106932736933231,0.0,0.0,28.0,0.0,0.191857397556305,0.0,0.0,-0.0930832847952843,37.2999992370605,1.0,0.288675129413605,0.00166334968525916,0.0,0.20412415266037,0.0,-0.00427390495315194,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000228687931667082,0.0,79.0,0.0,0.0,0.0,0.0,0.0,65.0,0.0,3.96540641784668,0.5,0.0,0.0,0.0,8.0,1.80720400810242,0.0,0.0,5.14285707473755,0.0,0.0,0.0,7.19999980926514,305.019989013672,0.0,0.0,0.0,0.0,0.0,0.0,0.797351360321045,0.0,0.5,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,5.0,9.54893779754639,0.0,0.0,7.66418409347534,0.0,1.0,263.454132080078,0.0,8.43865299224854,1.0,246.504547119141,0.0,6.40577745437622,5.66418409347534,0.0
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,1.20710682868958,322.287811279297,3.12132024765015,1.0,3.0,0.25,195.93049621582,2.87132024765015,0.0,29.1795787811279,0.0,1.91421353816986,0.0,0.0,0.0,0.0,0.25,2.0,0.0,0.0,5.36142730712891,1.03983461856842,0.0,2.84492707252502,0.0,0.585410177707672,1.0,0.678031146526337,0.908560276031494,0.0,0.0,0.111803397536278,3.30192732810974,0.0,0.0,2.20404815673828,0.0,0.0,1.52333450317383,3.80735492706299,0.0,1.88988161087036,0.25,0.0,0.0,0.0,0.0,0.0,28.0,0.0,0.070335641503334,0.0,0.0,-0.0165177080780268,20.2299995422363,0.0,1.70710682868958,-0.0177779365330935,0.0,1.0,0.0,-0.000879490573424846,1.0,0.0,0.0,0.0,0.0,0.0,7.3156729740731e-06,1.0,44.0,0.0,0.0,0.0,0.0,0.0,34.0,0.0,0.5,0.5,0.0,0.0,0.0,7.0,0.0,0.0,0.0,2.34375,2.0,0.0,0.0,2.66666674613953,358.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.709537327289581,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,0.0,6.0,7.77446889877319,0.0,0.0,6.33209180831909,0.0,0.0,283.377380371094,0.0,8.99627590179443,3.0,278.292022705078,0.0,5.91421365737915,6.66418409347534,0.0
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,1.15470051765442,1599.27185058594,5.46410179138184,58.8057632446289,0.0,0.0,1551.85754394531,5.154700756073,0.666666686534882,752.326538085938,0.0,4.97606754302979,0.0,0.0,0.0,0.0,2.87293410301208,0.0,0.0,1.65868926048279,9.11668109893799,2.30384564399719,0.829344630241394,4.55834054946899,0.0,2.87501883506775,0.25,0.764585077762604,0.0,0.222222223877907,3.63859963417053,0.0,0.0,0.0,0.0,3.80834031105042,0.384815126657486,0.0,3.44343066215515,4.58496236801147,0.0,0.0,1.72171533107758,0.860857665538788,6.0,0.383553832769394,0.0,0.0962037816643715,60.0,0.0,0.226349651813507,0.0,0.0,-0.00179769203532487,20.2299995422363,0.0,3.64273452758789,-0.111216224730015,0.0,4.97606754302979,0.0,-0.0553342513740063,0.0,0.0,0.0,0.0,7.01965713500977,0.0,-4.31625630881172e-06,0.0,174.0,0.0,0.0,0.0,0.0,0.0,102.0,0.0,0.0,0.200000002980232,0.0,0.0,0.0370370373129845,10.0833330154419,0.0,0.0,0.222222223877907,3.3950617313385,0.0,0.0,0.0,1.5625,37.060001373291,0.0,0.0,0.0,5.0,0.015625,0.0955731347203255,0.388636231422424,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,1.0,0.0,21.0,51.3382377624512,0.0,9.1254653930664,22.0907783508301,0.0,0.0,991.575927734375,0.0,38.1815567016602,0.0,1146.26867675781,0.0,9.46410179138184,77.8965454101562,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.40824830532074,114.635986328125,2.77005553245544,2.33209204673767,2.0,0.0,68.9364852905273,2.18252205848694,0.0,38.3261260986328,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.577350258827209,1.0,0.0,0.0,4.02360343933105,0.0589255653321743,0.0,1.90403020381927,0.0,0.0589255653321743,1.0,0.0833333358168602,0.25,0.0,0.0,0.0,1.15470051765442,1.0,0.0,0.924594342708588,0.0,1.15470051765442,0.347600698471069,3.58496260643005,0.0,0.0,0.203263133764267,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.27106586098671,0.0,0.0,-0.165058046579361,26.2999992370605,1.0,0.288675129413605,0.0493601150810719,0.0,0.288675129413605,0.0,-0.0141551475971937,0.0,0.0,0.0,0.0,0.0,0.0,-0.00567985139787197,0.0,32.0,0.0,0.0,0.0,0.0,0.0,31.0,0.0,0.0,0.5,0.0,0.0,0.0,6.0,0.5,0.0,0.0,3.20000004768372,0.0,0.0,0.0,5.33333349227905,139.020004272461,0.0,0.0,1.0,0.0,0.0,0.0,0.989733576774597,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,3.0,7.54893827438354,0.0,0.0,5.99627590179443,0.0,1.0,142.036056518555,0.0,6.77074480056763,3.0,125.86506652832,0.0,4.99156379699707,3.33209204673767,0.0
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.666666686534882,190.266815185547,2.64273452758789,0.0,3.0,0.0,103.847145080566,2.48803377151489,0.333333343267441,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.48559856414795,0.642228543758392,0.0,2.14749979972839,0.0,0.0,0.5,0.406526267528534,1.14471423625946,0.0,0.0,0.0,0.0,1.0,0.0,1.76535093784332,0.117851130664349,4.24264049530029,0.813052535057068,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.120105996727943,0.0,0.0,-0.0240783374756575,17.0699996948242,1.0,1.33333337306976,-0.0323649272322655,0.0,0.0,0.0,-0.00360973225906491,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,29.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,195.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.501393496990204,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,4.0,6.77446889877319,0.0,1.0,5.33209180831909,0.0,0.0,198.163223266602,0.0,6.66418409347534,3.0,185.135986328125,0.0,5.154700756073,4.66418409347534,0.0
-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%29,2.53845167160034,1236.60266113281,7.87700986862183,11.6923589706421,1.0,0.5,838.106506347656,7.97013235092163,0.164266422390938,605.080078125,0.0,4.18315410614014,0.0,0.0,0.0,0.0,3.43675971031189,3.0,0.0,2.25152254104614,9.9805326461792,0.884945034980774,1.156653881073,5.96253728866577,0.0,1.27092337608337,999.0009765625,0.640945911407471,0.0,0.782657027244568,1.09084379673004,0.0289036650210619,1.91751575469971,0.0,0.0,4.37618064880371,0.0949787497520447,0.81649661064148,2.58962941169739,5.08746290206909,0.0,0.0,1.90448749065399,0.99455863237381,1.0,0.460217505693436,0.0,0.259502291679382,80.0,0.0,0.426204115152359,0.0,0.0,-0.297101676464081,99.1100006103516,2.0,1.44017744064331,0.0765573084354401,0.0,2.34362530708313,0.0,-0.0230585914105177,0.0,0.25,0.0,0.0,2.53313016891479,0.0,0.0730732455849648,1.0,60000002048.0,0.117851130664349,0.0,0.0,0.0,0.0,-359738400.0,0.0,7.57547664642334,0.999000012874603,1.0,0.0,0.287954598665237,15.0588235855103,6.88320255279541,0.0,0.223191991448402,6.80529308319092,0.0,4.0,0.0,6.47933864593506,817.070007324219,0.0912870913743973,1.0,0.0,0.0,0.161775842308998,0.112692557275295,,1.0,3.0,0.0,0.0,0.0,0.0,0.0,5.0,2.0,0.0,14.0,26.9456043243408,0.0,1.0,28.0565242767334,0.0,0.0,862.743591308594,0.0,28.4777412414551,3.0,942.258361816406,0.0,12.8889055252075,14.664740562439,0.0
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.902368903160095,739.125427246094,6.14706563949585,14.8229207992554,1.0,0.0,672.144836425781,5.30440902709961,0.284517794847488,422.677947998047,0.0,4.20799398422241,0.0,,0.0,0.0,2.7140154838562,0.0,0.0,1.83241188526154,6.88960790634155,0.444003134965897,1.24490690231323,3.47661900520325,0.0,0.427365094423294,1.0,0.236803397536278,0.0,0.910866022109985,0.360342979431152,0.0,0.894427180290222,1.0,0.0,2.295565366745,0.0263114888221025,0.908560276031494,1.4992208480835,4.70043992996216,0.0,0.0,0.837080180644989,0.492020964622498,2.0,0.221921861171722,0.0,0.102668054401875,60.0,0.0,0.337454110383987,,,-0.197711333632469,60.439998626709,,2.12969565391541,0.0887116268277168,0.0,2.33282566070557,0.0,-0.031949657946825,0.0,0.0,,1.0,2.29763031005859,0.0,0.0176427755504847,0.0,262.0,0.0,,,0.0,,153.0,0.0,3.30192732810974,0.5,,0.0,0.0833333358168602,11.0769233703613,7.06555128097534,0.0,0.096225045621395,5.02422142028809,0.0,4.0,,3.0,244.050003051758,0.0,,,,0.0277777779847383,0.0263114888221025,0.937240242958069,0.0,0.650697648525238,,0.650697648525238,0.0,0.0,5.0,0.0,,0.0,17.0,16.4578647613525,0.0,1.31037068367004,15.2693929672241,0.0,1.0,524.327514648438,0.0,20.2096767425537,0.0,582.343811035156,,9.8449354171753,20.3211975097656,0.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.20412415266037,380.83154296875,4.34606504440308,6.66418409347534,2.0,0.0,334.722686767578,2.8247504234314,0.0,226.124649047852,0.0,2.12062644958496,0.0,0.0,0.0,0.0,1.18972265720367,5.0,0.0,0.577350258827209,6.56009769439697,0.439748793840408,0.288675129413605,3.95518612861633,0.0,0.402236461639404,1.0,0.20412415266037,0.16666667163372,0.0,0.249767690896988,0.0,3.60465431213379,0.0,0.0,2.59907650947571,0.0,0.70710676908493,1.8014749288559,4.16992521286011,0.0,0.0,0.917309939861298,0.497562438249588,0.0,0.208887293934822,0.0,0.0,32.0,0.0,0.0831926763057709,0.0,0.0,-0.0340108722448349,20.2299995422363,0.0,0.55258584022522,-0.00637883879244328,0.0,0.594861328601837,0.0,-0.00116552773397416,0.0,0.0,0.0,0.0,0.306186228990555,0.0,-4.08006890211254e-05,1.0,104.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,4.61053943634033,0.5,0.0,0.0,0.0,9.0,3.49413561820984,0.0,0.0,6.125,0.0,0.0,0.0,4.5,604.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.746533513069153,1.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,8.0,9.77446937561035,0.0,0.0,8.33209228515625,0.0,0.0,391.716217041016,0.0,8.33209228515625,3.0,381.131378173828,0.0,7.11288404464722,8.66418361663818,0.0
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.40824830532074,549.091125488281,6.27005577087402,9.33209228515625,2.0,0.0,476.616027832031,4.65739583969116,0.0,422.221496582031,0.0,2.63502788543701,0.0,0.0,0.0,0.0,1.68646931648254,9.0,0.0,1.06751394271851,9.27220916748047,0.102062076330185,0.666457951068878,5.76478433609009,0.0,0.0721687823534012,0.833333313465118,0.144337564706802,0.090909093618393,0.408756941556931,0.0510310381650925,0.0,3.81913924217224,1.0,0.0,3.92688894271851,0.0,0.63245552778244,2.38239216804504,4.70043992996216,0.0,0.0,1.50782895088196,0.941196084022522,0.0,0.577137768268585,0.0,0.345598042011261,48.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000106062878330704,0.0,354.0,0.0,0.0,0.0,0.0,0.0,203.0,0.0,13.1851243972778,0.454545468091965,0.0,0.0,0.0,13.0,2.17015647888184,0.0,0.0,10.0833330154419,0.0,0.0,0.0,12.0,1140.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.973206639289856,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0,0.0,0.0,10.0,13.7744693756104,0.0,0.0,12.3320922851562,0.0,0.0,587.341979980469,0.0,12.6641836166382,2.0,567.58447265625,0.0,9.94131088256836,10.3320922851562,0.0
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,1.48348951339722,1051.29504394531,5.55967855453491,10.3320922851562,3.0,0.20412415266037,914.024597167969,5.29893016815186,0.348461717367172,539.443115234375,0.0,4.03225803375244,0.102062076330185,,0.0,0.0,2.33022928237915,1.0,0.0,1.67552864551544,7.96372127532959,1.81191372871399,1.13807117938995,4.3556342124939,0.0,1.65470373630524,0.75,1.11497569084167,1.14471423625946,0.426776707172394,1.25146305561066,0.176776692271233,4.72826290130615,0.0,0.0,3.78431081771851,0.201184466481209,1.72030651569366,2.53266263008118,4.58496236801147,0.0589255653321743,2.38110160827637,1.11673879623413,0.638523519039154,2.0,0.342682182788849,0.0,0.135570421814919,58.0,0.0,0.0558780655264854,,,-0.0179907437413931,20.2299995422363,,2.7505099773407,-0.0117741152644157,0.0,2.99178075790405,0.0,-0.00129565340466797,1.0,0.0,,1.0,2.91074013710022,0.0,0.00750695029273629,0.0,195.0,0.0,0.0,,0.0,0.0,124.0,1.0,4.25141477584839,0.428571432828903,0.0,0.0,0.0833333358168602,10.0833330154419,6.01988220214844,0.0,0.125,3.80622839927673,2.44179677963257,4.0,,2.49307489395142,652.010009765625,0.0,,,,0.0277777779847383,0.0263114888221025,0.743074834346771,0.0,0.0,,0.0,0.0,0.0,5.0,1.0,,0.0,16.0,12.7744693756104,0.0,0.333333343267441,12.3320922851562,1.0,0.0,709.911804199219,0.0,17.6641845703125,3.0,787.698608398438,0.0,9.19023418426514,16.6641845703125,0.0
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.40824830532074,740.658569335938,4.86370325088501,10.9034748077393,0.0,0.0,626.172973632812,3.71515321731567,0.0,358.430084228516,0.0,3.04611206054688,0.0,,0.0,1.0,2.14388990402222,1.0,0.0,1.59341299533844,6.43485832214355,0.432307034730911,0.745812296867371,3.67362785339355,0.0,0.48026841878891,1.0,0.214076176285744,0.0,0.353553384542465,0.452348917722702,0.0,1.93097877502441,0.0,0.0,2.35005187988281,0.0,0.70710676908493,1.64965069293976,4.32192802429199,0.0,0.0,0.969446897506714,0.616016983985901,2.0,0.254681527614594,0.0,0.103384658694267,44.0,0.0,0.0492447651922703,,,-0.0244551934301853,0.0,,0.932625710964203,-0.000940461060963571,0.0,1.22850155830383,0.0,0.000692020868882537,0.0,0.0,,2.0,1.35230541229248,0.0,7.69597172620706e-05,0.0,121.0,0.0,,,1.0,,90.0,0.0,6.60350227355957,0.5,,0.0,0.0833333358168602,8.10000038146973,7.41257619857788,0.0,0.117851130664349,4.0,0.0,4.0,,2.28571438789368,271.010009765625,0.0,,,,0.0277777779847383,0.0356793627142906,0.794121086597443,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,11.0,17.7127532958984,0.0,0.5,11.9517374038696,0.0,1.0,579.768676757812,0.0,13.9517374038696,1.0,619.508666992188,,7.39734125137329,14.9034748077393,0.0
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.867978751659393,1688.34057617188,5.14706563949585,158.566802978516,0.0,0.0,1492.44885253906,4.55936288833618,0.272165536880493,752.445556640625,0.0,3.78272390365601,0.0,,0.0,0.0,2.47126626968384,0.0,0.0,1.70471298694611,9.6200532913208,1.52787613868713,0.922798097133636,4.88737678527832,0.0,2.76508402824402,0.5,0.871160089969635,0.0,0.300789654254913,2.61525797843933,0.0,0.0,0.0,0.0,4.22468376159668,0.163663417100906,0.0,2.79061579704285,4.45943164825439,0.0,0.0,2.3981773853302,0.820835173130035,4.0,0.640674769878387,0.0,0.0974783599376678,52.0,,0.161750257015228,,,-0.0373349040746689,44.0200004577637,,2.11262774467468,-0.0306542292237282,0.0,2.67232036590576,0.0,0.0178541671484709,0.0,0.0,,1.0,3.43565249443054,0.0,-0.0343214720487595,0.0,148.0,0.0,,,0.0,,99.0,0.0,1.5,0.333333343267441,,0.0,0.0555555559694767,9.09090900421143,6.60385465621948,0.0,0.205950379371643,3.59999990463257,0.0,2.0,,1.9753086566925,86.0400009155273,0.0,,,,0.020833333954215,0.125377893447876,0.554684281349182,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,1.0,15.0,233.41178894043,1.0,3.53277564048767,30.6301174163818,0.0,0.0,1178.51342773438,0.0,54.0940475463867,0.0,1304.70703125,,8.43072128295898,80.4097900390625,0.0
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,2.00825381278992,642.834838867188,5.40970230102539,21.9109992980957,0.0,0.288675129413605,545.423889160156,5.86802673339844,0.436886727809906,333.564880371094,0.0,3.57036972045898,0.117851130664349,,0.0,0.0,2.73935198783875,0.0,0.0,2.07811546325684,5.82125902175903,0.496229767799377,0.709433674812317,3.03263783454895,0.0,0.515963613986969,0.666666686534882,0.357088625431061,0.0,0.382482409477234,0.51448118686676,0.0134987309575081,0.0,0.0,0.0,2.23704266548157,0.0466779991984367,0.0,1.29581725597382,4.58496236801147,0.00389674794860184,0.0,0.760125875473022,0.446943044662476,3.0,0.132947012782097,0.0,0.0454620607197285,60.0,0.0,0.348640501499176,,,-0.179146513342857,26.0200004577637,,2.55712699890137,0.0890256240963936,0.0,3.83925700187683,0.0,-0.13411046564579,1.0,0.0,,1.0,5.20578670501709,0.0,-0.0126418797299266,0.0,183.0,0.0,,,0.0,0.0,98.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,10.0833330154419,5.85380077362061,0.0,0.170103460550308,3.3950617313385,1.04004192352295,3.0,,2.49307489395142,157.050003051758,0.0,,,,0.0240562614053488,0.0350094325840473,0.704982578754425,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,16.0,18.3681640625,0.0,1.65096366405487,14.4933252334595,1.65096366405487,0.0,425.601318359375,1.0,25.747428894043,1.0,480.899688720703,0.0,9.35337162017822,21.5684356689453,0.0
-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%2C1-2H3,1.53365123271942,1311.34777832031,7.87911653518677,31.2266788482666,2.0,0.0,1368.63024902344,7.29187631607056,0.556109309196472,1111.48291015625,0.0,5.67448854446411,0.0,,0.0,0.0,4.01909255981445,1.0,0.0,3.09193086624146,9.41379165649414,1.17342114448547,2.28388690948486,5.03719806671143,0.0,1.32113432884216,0.75,0.556980073451996,0.333333343267441,1.02420079708099,1.50970101356506,0.0,2.00414514541626,0.0,0.0,3.72624516487122,0.115174107253551,3.34162521362305,2.65484857559204,5.08746290206909,0.0,0.0,1.46581435203552,0.944058418273926,4.0,0.491028994321823,0.0,0.21538071334362,82.0,0.0,0.182835400104523,,,0.00676719145849347,88.5100021362305,,3.5490882396698,-0.0217955131083727,0.0,4.70939445495605,0.0,-0.0448708906769753,0.0,0.0,,1.0,6.65971517562866,0.0,-0.0438275150954723,1.0,486.0,0.0,0.0,,0.0,0.0,189.0,0.0,0.965489387512207,0.428571432828903,0.0,0.0,0.0555555559694767,15.0588235855103,7.58543252944946,0.0,0.151780605316162,6.25,0.0,2.0,,3.48444437980652,569.070007324219,0.0,,,,0.020833333954215,0.0399789810180664,0.393177181482315,1.0,2.25160002708435,,0.0,0.0,0.25,5.0,1.0,,0.0,27.0,21.592321395874,0.0,5.45069169998169,19.8783264160156,0.0,0.0,832.905029296875,0.0,28.2062301635742,2.0,959.470458984375,0.0,13.1627721786499,31.8712196350098,0.0
-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,0.40824830532074,906.070861816406,5.94948959350586,9.66474056243896,0.0,0.0,648.724304199219,4.89022064208984,0.0,502.116668701172,0.0,3.86615633964539,0.0,,0.0,0.0,3.14031171798706,3.0,0.0,2.02062082290649,8.18002986907959,0.346340209245682,1.08714663982391,4.26117849349976,0.0,0.461838275194168,999.0009765625,0.196908071637154,0.0,0.75,0.377529174089432,0.0,0.0,1.0,0.0,2.91756653785706,0.0,0.0,1.95791816711426,4.70043992996216,0.0,0.0,1.3545663356781,0.750187158584595,1.0,0.364231884479523,0.0,0.206922009587288,58.0,0.0,0.149913445115089,,,-0.0812104940414429,24.3899993896484,,0.813052535057068,-0.00811877008527517,0.5,1.27903914451599,0.0,0.0126525918021798,0.0,0.0,,0.0,1.29040968418121,0.0,0.00149856740608811,1.0,12000000000.0,0.144337564706802,1.0,,0.0,1.0,230196192.0,0.0,9.71689987182617,0.999000012874603,0.0,0.0,0.20412415266037,11.0769233703613,7.00166988372803,0.0,0.131094351410866,5.671875,0.0,5.0,,3.32409977912903,520.030029296875,0.0559016987681389,0.0,,,0.0716034844517708,0.0424446947872639,,0.0,0.0,,0.0,0.0,0.0,0.0,6.0,,0.0,11.0,21.4327297210693,0.0,0.5,13.664740562439,0.0,1.0,669.868774414062,0.0,17.0247287750244,2.0,732.821533203125,0.0,8.22576808929443,11.3323707580566,0.0
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,48.6549606323242,1.91421353816986,0.0,0.0,0.0,19.4900169372559,1.0,0.0,0.0,0.333333343267441,0.5,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.56891417503357,0.0,0.0,1.31649661064148,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.16666667163372,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0673389583826065,0.0,0.0,-0.0168347395956516,52.0400009155273,0.0,0.0,-0.0336694791913033,0.0,0.0,0.0,0.0168347395956516,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.0,0.0,14.0,0.0,1.0,0.333333343267441,0.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,109.019996643066,0.0,0.0,0.0,0.0,0.0,0.0,0.493971735239029,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.71997594833374,0.0,0.0,3.33237051963806,0.0,0.0,99.7112579345703,2.0,2.33237051963806,2.0,79.0205688476562,0.0,3.41421365737915,1.35998809337616,0.0
-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%2C1-2H3,2.52706789970398,3035.49829101562,9.64077186584473,61.7035903930664,2.0,0.16666667163372,3172.05639648438,9.78539180755615,1.16633951663971,2563.7197265625,0.0,8.3198823928833,0.16666667163372,0.0,0.0,0.0,5.5161771774292,0.0,0.0,4.48137760162354,14.2394018173218,3.06810331344604,2.95205354690552,7.52440166473389,0.0,3.64101243019104,1.0,1.6831237077713,0.5,1.61463057994843,4.91846036911011,0.125,2.66666674613953,0.0,0.0,6.83079862594604,0.4797183573246,4.49873065948486,4.62962627410889,5.39231729507446,0.0833333358168602,2.0,2.99350905418396,2.1597273349762,8.0,1.11266982555389,0.0,0.566095888614655,112.0,0.0,0.24576410651207,0.0,0.0,-0.0381821095943451,40.4599990844727,0.0,6.18225860595703,-0.145644918084145,0.0,7.75148296356201,0.0,0.0521703064441681,1.0,0.0,,2.0,11.509015083313,0.0,0.0248820520937443,0.0,876.0,0.0,0.0,0.0,0.0,0.0,330.0,1.0,1.88988161087036,0.5,0.0,0.0,0.111111111938953,17.3553714752197,11.9187173843384,0.0,0.388888895511627,6.24567461013794,2.0,4.0,0.0,3.34710741043091,736.059997558594,0.0,0.0,0.0,4.0,0.0416666679084301,0.133958354592323,0.801555573940277,0.0,0.100000001490116,0.0,0.0,0.0,0.0,10.0,0.0,2.0,0.0,38.0,53.3999519348145,0.0,8.66441917419434,30.471134185791,3.26598644256592,0.0,1764.46069335938,0.0,50.942268371582,2.0,2087.84399414062,0.0,15.947229385376,66.6702117919922,0.0
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.288675129413605,543.598022460938,2.8938467502594,0.0,0.0,0.0,125.676124572754,2.38962864875793,0.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,1.12993609905243,3.0,0.0,0.288675129413605,5.88737630844116,1.09525692462921,0.0,4.18244075775146,0.0,1.47297072410583,0.5,0.566946685314178,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.90566253662109,0.0,0.0,3.24672412872314,3.58496260643005,0.0,0.0,2.6387300491333,0.981980502605438,0.0,0.0,0.0,0.0,26.0,0.0,0.0575945116579533,0.0,0.0,-0.0193895921111107,28.2399997711182,0.0,0.40824830532074,-0.0199024472385645,0.0,0.433012694120407,0.0,0.0104947844520211,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,26.0,0.144337564706802,0.0,0.0,0.0,0.0,29.0,0.0,1.88988161087036,0.333333343267441,0.0,0.0,0.144337564706802,4.16666650772095,2.38110160827637,0.0,0.0,1.63265311717987,0.0,0.0,0.0,0.979591846466064,139.020004272461,0.25,0.0,0.0,0.0,0.490990251302719,0.0,0.344590485095978,1.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,2.0,55.3858451843262,0.0,0.0,14.9922456741333,0.0,0.0,467.877197265625,0.0,21.6449222564697,2.0,486.367797851562,0.0,4.40577745437622,24.413890838623,0.0
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.607487261295319,772.008728027344,4.75321865081787,14.8443031311035,1.0,0.0,663.305725097656,3.95757436752319,0.19245009124279,303.427215576172,0.0,3.25214004516602,0.0,,0.0,0.0,2.55553245544434,0.0,0.0,1.23876953125,6.31315803527832,0.719313383102417,0.652908384799957,3.28457045555115,0.0,0.904225766658783,0.666666686534882,0.370500981807709,0.0,0.19245009124279,0.754548966884613,0.0,1.3731781244278,0.0,0.0,2.4507372379303,0.0770002454519272,1.65096366405487,1.64871752262115,4.32192802429199,0.0,0.0,1.03758001327515,0.42129710316658,3.0,0.202794298529625,0.0,0.0364250354468822,46.0,0.0,0.125796630978584,,,-0.0284726526588202,23.7900009155273,,1.53953051567078,-0.0203841160982847,0.0,2.45907616615295,0.0,-0.0315805450081825,0.0,0.0,,2.0,2.35705637931824,0.0,0.0178332291543484,0.0,112.0,0.0,,,0.0,0.0,74.0,0.0,2.94168281555176,0.400000005960464,,0.0,0.0680413842201233,8.10000038146973,6.4474196434021,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.75,166.020004272461,0.0,,,,0.0240562614053488,0.0633616298437119,0.665248274803162,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,1.0,13.0,18.0727424621582,1.0,2.38110160827637,12.1179227828979,0.0,0.0,551.184143066406,0.0,17.0696601867676,1.0,608.357971191406,,7.56047773361206,19.1875820159912,0.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.40824830532074,188.053802490234,2.27005553245544,0.0,0.0,0.0,72.2740325927734,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.47903060913086,0.420848786830902,0.0,2.07722210884094,0.0,0.0,0.5,0.371153742074966,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.62483763694763,0.0,0.0,0.742307484149933,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0976628810167313,0.0,0.0,-0.0319355763494968,0.0,0.0,0.40824830532074,-0.0436616763472557,0.0,0.0,0.0,0.0267658121883869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,1.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,5.03000020980835,0.0,0.0,0.0,3.0,0.0,0.0,0.601798951625824,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,28.1382598876953,0.0,0.0,9.85521221160889,0.0,2.0,250.480194091797,0.0,17.5679664611816,0.0,224.30989074707,0.0,4.28445720672607,17.4255065917969,0.0
-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%29,1.19791758060455,1157.83947753906,7.04091262817383,18.8269233703613,4.0,0.0,1106.03662109375,6.31335544586182,0.232307806611061,839.272521972656,0.0,4.63319873809814,0.0,,0.0,0.0,3.47127461433411,0.0,0.0,2.17616105079651,9.4819402694702,0.897701799869537,1.54986476898193,4.65874338150024,0.0,1.14877307415009,0.800000011920929,0.541360318660736,1.17047572135925,0.845352828502655,0.98233950138092,0.0,3.18138217926025,1.0,0.0,3.45096325874329,0.101817518472672,4.60920763015747,2.05048894882202,4.90689039230347,0.0,0.0,1.34426963329315,0.646454393863678,3.0,0.357702940702438,0.0,0.155790910124779,70.0,0.0,0.361402928829193,,,-0.313795208930969,45.060001373291,,2.30306458473206,0.216979131102562,0.0,3.2923891544342,0.0,-0.09962410479784,0.0,0.142857149243355,,1.0,3.53175854682922,0.0,-0.0272636581212282,0.0,392.0,0.0,,,0.0,0.0,201.0,0.0,1.65096366405487,0.444444447755814,,0.0,0.0680413842201233,13.0666666030884,6.4474196434021,0.0,0.155437618494034,5.91499996185303,0.0,3.0,,3.81096410751343,751.039978027344,0.0,,,,0.0240562614053488,0.0446354746818542,0.843399822711945,0.0,0.0,,0.5,0.0,0.0,5.0,0.0,,0.0,20.0,17.268913269043,0.0,2.40685200691223,16.8272018432617,0.0,0.0,802.583129882812,0.0,22.8779563903809,1.0,886.057067871094,,11.4222850799561,22.3252010345459,0.0
-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%2C1-2H3,1.80055010318756,1656.39868164062,8.41483306884766,60.8240852355957,2.0,0.176776692271233,1641.51721191406,7.67812013626099,0.284517794847488,1381.26000976562,0.0,5.65634155273438,0.0,1.0,0.0,0.0,4.40707874298096,2.0,0.0,3.02868127822876,13.6315879821777,2.22813415527344,1.80924606323242,8.70742702484131,1.5,3.04332137107849,0.800000011920929,1.41261446475983,0.16666667163372,1.007479429245,3.2469265460968,0.111803397536278,1.83426427841187,0.0,0.0,7.02948188781738,0.112873218953609,1.24957597255707,4.97243309020996,5.16992521286011,0.0,0.0,3.59452939033508,1.83714950084686,4.0,1.00972270965576,0.0,0.558323085308075,86.0,0.0,0.571382164955139,0.0,0.0,-0.443670034408569,82.4800033569336,0.0,3.35823965072632,0.329808801412582,0.0,4.78171539306641,0.0,-0.25175353884697,0.0,0.0,0.0,0.0,6.22201204299927,0.0,0.0662044435739517,0.0,612.0,0.0,0.0,1.0,0.0,0.0,247.0,0.0,0.57235711812973,0.444444447755814,1.0,0.0,0.0555555559694767,16.0555553436279,3.48040437698364,0.0,0.205950379371643,6.96320009231567,0.0,1.0,0.0,4.56599283218384,535.090026855469,0.0,0.0,3.0,3.0,0.0161374304443598,0.0614824593067169,0.892308473587036,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,26.0,55.5998229980469,0.0,3.30192732810974,38.3745613098145,0.0,2.0,1099.60949707031,0.0,53.8121948242188,4.0,1237.93249511719,0.0,13.7591485977173,63.9124336242676,0.0
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.6910440325737,738.05859375,5.23638200759888,8.8303689956665,1.0,0.0,632.718444824219,4.40548419952393,0.117851130664349,362.955688476562,0.0,3.509202003479,0.0,,0.0,0.0,2.18823194503784,1.0,0.0,1.62847018241882,6.50210618972778,0.455784529447556,0.95981514453888,3.62482666969299,0.0,0.461217373609543,0.75,0.251727163791656,0.0,0.396574229001999,0.420967876911163,0.0,1.50854408740997,1.0,0.0,2.39873814582825,0.0240562614053488,0.908560276031494,1.55377316474915,4.45943164825439,0.0,0.0,0.873136222362518,0.529244661331177,2.0,0.226103454828262,0.0,0.0990234687924385,50.0,0.0,0.137390077114105,,,-0.0364430397748947,43.0900001525879,,1.49750399589539,-0.0264582820236683,0.0,1.6887115240097,0.0,0.00258159916847944,0.0,0.0,,1.0,1.85322630405426,0.0,0.00217683892697096,0.0,160.0,0.0,,,0.0,,113.0,0.0,4.25141477584839,0.428571432828903,,0.0,0.0833333358168602,9.09090900421143,8.42163562774658,0.0,0.131445854902267,4.13265323638916,0.0,4.0,,2.5,374.019989013672,0.0,,,,0.0277777779847383,0.0299263969063759,0.855166912078857,0.0,0.0,,0.0,0.0,0.0,6.0,1.0,,0.0,13.0,12.1344566345215,0.0,1.31037068367004,11.4982776641846,0.0,0.0,552.240356445312,1.0,14.9965543746948,1.0,598.297607421875,,8.26758480072021,14.3286466598511,0.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.40824830532074,112.387542724609,2.27005553245544,0.0,2.0,0.0,41.4640045166016,1.80209517478943,0.0,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.73167061805725,0.182574182748795,0.0,1.8791766166687,0.0,0.0,0.5,0.40824830532074,0.5,0.0,0.0,0.0,1.0,0.0,0.0,1.57642102241516,0.0,2.0,0.365148365497589,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0831938609480858,0.0,0.0,-0.0340047217905521,20.2299995422363,0.0,0.40824830532074,-0.00635155150666833,0.0,0.0,0.0,-0.00124065729323775,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,176.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,0.655768930912018,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,5.77446889877319,0.0,0.0,4.33209180831909,0.0,0.0,145.791488647461,0.0,4.33209180831909,3.0,128.6171875,0.0,4.28445720672607,2.66418385505676,0.0
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,596.407104492188,4.91421365737915,9.33957004547119,2.0,0.0,511.983581542969,3.12132024765015,0.0,423.092407226562,0.0,1.95710682868958,0.0,0.0,0.0,0.0,1.20710682868958,6.0,0.0,0.728553414344788,8.69213008880615,0.0,0.426776707172394,6.37831497192383,0.0,0.0,0.800000011920929,0.0,0.111111111938953,0.239276692271233,0.0,0.0,3.31746673583984,0.0,0.0,4.67423439025879,0.0,0.0,3.70679569244385,4.32192802429199,0.0,0.0,2.539057970047,1.73737239837646,0.0,1.28033006191254,0.0,0.717830061912537,34.0,0.0,0.0553007423877716,0.0,0.0,-0.0291747413575649,50.5999984741211,0.0,0.0,-0.0144477123394608,0.0,0.0,0.0,0.0287320986390114,0.0,0.0,0.0,0.0,0.0,0.0,-0.0143068432807922,0.0,165.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,5.26933193206787,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,639.02001953125,0.0,0.0,0.0,0.0,0.0,0.0,0.928379833698273,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,7.0,22.2555065155029,0.0,0.0,15.6791410446167,0.0,0.0,698.294372558594,0.0,14.6791410446167,6.0,660.261840820312,0.0,7.65685415267944,16.4673233032227,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,211.081634521484,3.0,0.0,0.0,0.0,105.502426147461,2.12132024765015,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.75,3.33396482467651,0.0,0.0,1.84973108768463,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.566487431526184,3.58496260643005,0.0,0.0,0.312602013349533,0.172132596373558,0.0,0.0,0.0,0.0,24.0,0.0,0.0791397169232368,0.0,0.0,-0.0437007546424866,12.8900003433228,0.0,0.0,0.000813454913441092,0.0,0.0,0.0,0.00331744039431214,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,6.08364343643188,0.0,1.0,0.0,0.125,4.16666650772095,0.0,0.0,0.0,2.22222232818604,0.0,5.0,0.0,1.33333337306976,91.0100021362305,0.0,0.0,0.0,0.0,0.0286887660622597,0.0,0.445632696151733,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,3.0,6.35998821258545,0.0,0.0,6.33237028121948,0.0,2.0,211.321029663086,0.0,6.33237028121948,0.0,211.235198974609,0.0,4.24264049530029,3.16618514060974,0.0
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,146.032409667969,2.91421365737915,2.16618514060974,1.0,0.0,102.211029052734,1.70710682868958,0.0,59.6695976257324,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.25,4.40577745437622,0.0,0.0,2.61535501480103,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.0,1.80720400810242,0.0,0.0,1.49578189849854,0.0,0.0,0.807677507400513,3.58496260643005,0.0,0.0,0.394337564706802,0.144337564706802,0.0,0.0,0.0,0.0,18.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016000700183,0.0,0.0,0.0,0.0,0.0,0.0,-6.19180627836613e-06,0.0,35.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,3.96540641784668,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,294.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.913278877735138,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,3.0,6.35998821258545,0.0,0.0,5.16618537902832,0.0,0.0,210.80305480957,1.0,4.16618537902832,2.0,185.226409912109,0.0,4.8284273147583,3.16618514060974,0.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.288675129413605,263.730133056641,2.80806040763855,8.71275329589844,0.0,0.0,160.229598999023,1.92166829109192,0.0,32.0823135375977,0.0,1.39384686946869,0.0,0.0,0.0,0.0,0.288675129413605,2.0,0.0,0.0,5.39324426651001,0.742307484149933,0.0,3.07471776008606,0.0,0.420848786830902,1.0,0.327326834201813,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.14031529426575,0.0,0.0,1.70443499088287,3.58496260643005,0.0,0.0,0.371153742074966,0.0,0.0,0.0,0.0,0.0,20.0,0.0,0.149364098906517,0.0,0.0,-0.0248940158635378,0.0,0.0,0.577350258827209,-0.0746820494532585,0.0,0.288675129413605,0.0,-3.46944695195361e-18,0.0,0.0,0.0,0.0,0.0,0.0,0.0248940158635378,0.0,31.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.5,0.5,0.0,0.0,0.0,6.0,2.0,0.0,0.0,3.20000004768372,0.0,0.0,0.0,3.0,70.0299987792969,0.0,0.0,0.0,3.0,0.0,0.0,0.602641463279724,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,4.0,29.1382598876953,0.0,0.0,10.8552122116089,0.0,0.0,310.086273193359,0.0,12.8069496154785,2.0,289.183959960938,0.0,4.99156379699707,23.3289813995361,0.0
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.492799282073975,607.897399902344,4.8256983757019,6.33209180831909,1.0,0.0,488.235931396484,3.91457271575928,0.0,267.409027099609,0.0,2.83235192298889,0.0,,0.0,0.0,2.026038646698,2.0,0.0,1.59341299533844,6.17082834243774,0.305482387542725,0.735702276229858,3.6056342124939,0.0,0.354761809110641,0.75,0.192386731505394,0.0,0.367851138114929,0.333453446626663,0.0,1.96925938129425,0.0,0.0,2.41644716262817,0.0,0.471404522657394,1.47501540184021,4.32192802429199,0.0,0.0,0.95128971338272,0.580445826053619,2.0,0.232842564582825,0.0,0.113158099353313,44.0,0.0,0.0561559088528156,,,-0.0182655863463879,20.2299995422363,,0.841260969638824,-0.011628333479166,0.0,0.997230291366577,0.0,-0.000778950634412467,0.0,0.0,,1.0,1.22434425354004,0.0,0.00791799835860729,0.0,127.0,0.0,,,0.0,0.0,102.0,0.0,6.67872285842896,0.428571432828903,,0.0,0.0833333358168602,8.10000038146973,7.00378656387329,0.0,0.142258897423744,4.0,0.0,4.0,,2.65088748931885,394.010009765625,0.0,,,,0.0277777779847383,0.0320644564926624,0.898347020149231,0.0,0.0,,0.0,0.0,0.0,5.0,2.0,,0.0,10.0,10.7744693756104,0.0,0.333333343267441,10.3320922851562,0.0,0.0,485.912841796875,0.0,12.6641836166382,1.0,515.63671875,,7.39734125137329,10.6641836166382,0.0
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,1.17534625530243,1319.25024414062,7.02327442169189,50.1406707763672,1.0,0.0,1377.41674804688,6.13390111923218,0.426677763462067,1018.21472167969,0.0,5.05175018310547,0.0,,0.0,0.0,4.09292221069336,0.0,0.0,3.10670733451843,9.14608192443848,1.10364389419556,1.49760687351227,4.50844240188599,0.0,1.3950297832489,0.5,0.566908895969391,0.0,0.617735326290131,1.71381533145905,0.0,0.400000005960464,0.0,0.0,3.40737676620483,0.114159189164639,1.61098504066467,2.33019018173218,4.90689039230347,0.0,0.0,1.52313899993896,0.954002976417542,5.0,0.413281440734863,0.0,0.124773688614368,72.0,0.0,0.44661208987236,,,-0.121785074472427,80.6699981689453,,2.9537787437439,-0.0694768130779266,0.0,4.84337615966797,0.0,0.0156904235482216,0.0,0.0,,1.0,7.23388910293579,0.0,-0.173862144351006,0.0,332.0,0.0,,,1.0,0.0,147.0,0.0,0.5,0.333333343267441,,0.0,0.0453609228134155,13.0666666030884,5.08567523956299,0.0,0.181061014533043,5.36507940292358,0.0,1.0,,2.57142853736877,231.070007324219,0.0,,,,0.0180421955883503,0.069353960454464,0.633852303028107,0.0,1.35614991188049,,1.01626551151276,0.0,0.0,5.0,0.0,,0.0,25.0,62.4904251098633,0.0,6.08364343643188,23.2541599273682,0.0,1.0,827.103698730469,0.0,35.7368354797363,0.0,956.59130859375,,11.5854215621948,49.3147354125977,0.0
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.867978751659393,919.865051269531,5.14706563949585,25.1841659545898,0.0,0.0,806.413208007812,4.55936288833618,0.272165536880493,406.621185302734,0.0,3.78272390365601,0.0,,0.0,0.0,2.47126626968384,0.0,0.0,1.70471298694611,6.81691455841064,0.785635828971863,0.922798097133636,3.48580765724182,0.0,1.00164878368378,0.5,0.466561853885651,0.0,0.300789654254913,0.959239423274994,0.0,0.0,0.0,0.0,2.71470260620117,0.0731925070285797,0.0,1.72222471237183,4.45943164825439,0.0,0.0,1.1171270608902,0.512417256832123,4.0,0.259016811847687,0.0,0.0487439334392548,52.0,0.0,0.219699308276176,,,-0.0362809859216213,44.0200004577637,,2.11262774467468,-0.0604977905750275,0.0,2.67232036590576,0.0,0.0258598495274782,0.0,0.0,,1.0,3.43565249443054,0.0,-0.080981157720089,0.0,148.0,0.0,0.0,,0.0,0.0,99.0,0.0,1.5,0.333333343267441,,0.0,0.0555555559694767,9.09090900421143,6.60385465621948,0.0,0.205950379371643,3.59999990463257,0.0,2.0,,1.9753086566925,86.0400009155273,0.0,,,,0.020833333954215,0.0669791772961617,0.589665532112122,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,1.0,15.0,27.559965133667,1.0,3.53277564048767,15.4017524719238,0.0,0.0,628.995300292969,0.0,23.6373195648193,0.0,705.429748535156,1.0,8.43072128295898,29.6674747467041,0.0
-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%29,0.964203774929047,1078.45239257812,6.13022899627686,18.1761169433594,1.0,0.0,948.019287109375,5.38276815414429,0.16666667163372,621.462097167969,0.0,4.13940525054932,0.0,,0.0,0.0,2.60883259773254,1.0,0.0,2.00753474235535,8.60137176513672,0.960093557834625,1.16523063182831,4.60340785980225,0.0,0.797893106937408,1.0,0.472573101520538,0.0,0.663434386253357,0.88656210899353,0.0,1.14297616481781,1.0,0.0,3.29439663887024,0.107142858207226,0.934275984764099,2.21659779548645,4.70043992996216,0.0,0.0,1.07499957084656,0.706988573074341,3.0,0.341370403766632,0.0,0.169737562537193,60.0,0.0,0.186987280845642,0.0,,-0.0831747055053711,32.5900001525879,,1.94286894798279,-0.00109663745388389,0.0,2.12706422805786,0.0,-0.022501839324832,0.0,0.0,,0.0,2.76955556869507,0.0,0.0105084888637066,0.0,262.0,0.0,1.0,,0.0,0.0,155.0,0.0,2.14426136016846,0.5,0.0,0.0,0.0680413842201233,11.0769233703613,7.57937431335449,0.0,0.184195280075073,5.02422142028809,0.0,3.0,,3.32409977912903,328.040008544922,0.0,0.0,,,0.0240562614053488,0.0653127580881119,0.809719264507294,0.0,0.0,,0.0,0.0,0.0,6.0,1.0,,0.0,16.0,29.559965133667,0.0,2.40685200691223,17.5679378509521,0.0,1.0,780.319885253906,0.0,26.1910629272461,1.0,855.311401367188,0.0,9.8449354171753,32.6824417114258,0.0
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,238.547988891602,3.91421365737915,4.33209180831909,1.0,0.0,191.887344360352,2.41421365737915,0.0,142.963150024414,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.853553414344788,6.0,0.0,0.478553384542465,5.68985414505005,0.0,0.25,3.52333450317383,0.0,0.0,0.75,0.0,0.0,0.125,0.0,0.0,2.00414514541626,0.0,0.0,2.13782024383545,0.0,0.0,1.26166725158691,4.0,0.0,0.0,0.715356767177582,0.380833625793457,0.0,0.180901706218719,0.0,0.0559016987681389,26.0,0.0,0.0834003686904907,0.0,0.0,-0.0336307436227798,20.2299995422363,0.0,0.0,-0.00744553282856941,0.0,0.0,0.0,-0.000603174732532352,0.0,0.0,0.0,0.0,0.0,0.0,-2.04328189283842e-05,0.0,84.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,7.47342491149902,0.428571432828903,0.0,0.0,0.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,7.19999980926514,473.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.830860197544098,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,1.0,0.0,5.0,8.77446937561035,0.0,0.0,7.33209180831909,0.0,0.0,301.117340087891,0.0,6.33209180831909,2.0,277.572448730469,0.0,6.24264049530029,5.33209180831909,0.0
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.936020135879517,1287.29638671875,6.19837713241577,17.3246440887451,1.0,0.0,1231.669921875,5.66155290603638,0.366430789232254,759.052734375,0.0,4.92224454879761,0.0,,0.0,0.0,3.94540333747864,0.0,0.0,3.09712505340576,7.20324802398682,0.807193577289581,1.76591432094574,4.06294870376587,0.0,1.04036831855774,1.0,0.398631721735001,0.0,0.999250411987305,1.23700845241547,0.0,1.21097099781036,3.0,0.0,3.06630897521973,0.0820378512144089,2.12570738792419,2.142906665802,4.70043992996216,0.0,0.0,1.44834184646606,0.94621068239212,2.0,0.456372708082199,0.0,0.210962742567062,68.0,0.0,0.247973918914795,0.0,,-0.0791632160544395,34.1399993896484,,2.51141977310181,-0.00159189652185887,0.0,3.88291001319885,0.0,-0.00467070564627647,0.0,0.0,,3.0,5.82933282852173,0.0,-0.121708437800407,0.0,218.0,0.0,0.0,,1.0,0.0,126.0,0.0,4.50879764556885,0.5,0.0,0.0,0.128694251179695,9.55102062225342,10.5838384628296,0.0,0.296457827091217,3.63000011444092,0.0,4.0,,1.64609050750732,328.019989013672,0.0,0.0,,,0.0458199754357338,0.0813846960663795,0.768066763877869,0.0,0.200000002980232,,0.0,0.0,0.0,7.0,0.0,,0.0,21.0,14.5489377975464,0.0,6.08364343643188,14.6641836166382,0.0,0.0,786.099060058594,0.0,21.3283672332764,1.0,920.991394042969,0.0,9.42228507995605,23.3246440887451,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.577350258827209,571.2197265625,3.78769373893738,14.6162281036377,0.0,0.0,384.018829345703,3.37694931030273,0.0,129.127227783203,0.0,2.19858479499817,0.0,,0.0,0.0,1.73736357688904,0.0,0.0,0.971404492855072,5.57718801498413,0.407200127840042,0.451184451580048,2.95526051521301,0.0,0.558491766452789,0.333333343267441,0.377964466810226,0.0,0.0,0.437553197145462,0.0,0.0,0.0,0.0,2.31276178359985,0.0,0.0,1.25685811042786,4.0,0.0,0.0,0.896338224411011,0.384884566068649,2.0,0.187847107648849,0.0,0.0,36.0,0.0,0.0518310517072678,,,-0.0133705800399184,0.0,,0.741581618785858,-0.00369076454080641,0.0,1.09341299533844,0.0,-0.0207556448876858,0.0,0.0,,0.0,1.02022004127502,0.0,0.0119014633819461,0.0,61.0,0.0,0.0,,0.0,0.0,54.0,0.0,3.53277564048767,0.25,0.0,0.0,0.0833333358168602,6.125,5.11154460906982,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,88.0199966430664,0.0,0.0,,,0.0277777779847383,0.0629940778017044,0.428408741950989,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,23.4255065917969,0.0,0.5,11.9034748077393,0.0,0.0,457.002960205078,0.0,17.8069496154785,0.0,486.5703125,0.0,5.98312759399414,14.8069496154785,0.0
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,486.497344970703,5.91421365737915,8.16618537902832,1.0,0.0,436.107696533203,3.82842707633972,0.0,381.972747802734,0.0,2.45710682868958,0.0,0.0,0.0,0.0,1.56066012382507,10.0,0.0,0.978553414344788,8.64841842651367,0.0,0.603553414344788,5.61535501480103,0.0,0.0,0.833333313465118,0.0,0.0,0.364276707172394,0.0,0.0,2.20812511444092,0.0,0.0,3.61710214614868,0.0,0.0,2.30767750740051,4.58496236801147,0.0,0.0,1.45499777793884,0.903838753700256,0.0,0.550722181797028,0.0,0.326919376850128,42.0,0.0,0.0296331718564034,0.0,0.0,-0.0120891109108925,26.0200004577637,0.0,0.0,-0.00252518872730434,0.0,0.0,0.0,-0.000196016044355929,0.0,0.0,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,286.0,0.0,0.0,0.0,0.0,0.0,182.0,0.0,15.159595489502,0.454545468091965,0.0,0.0,0.0,12.0,0.0,0.0,0.0,11.0,0.0,0.0,0.0,11.1111106872559,1164.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.998250663280487,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,9.0,12.3599882125854,0.0,0.0,11.1661853790283,0.0,0.0,556.088806152344,1.0,10.1661853790283,2.0,529.158081054688,0.0,9.0710678100586,9.16618537902832,0.0
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.607487261295319,655.822326660156,4.75321865081787,18.9057903289795,0.0,0.0,554.612243652344,3.95757436752319,0.19245009124279,247.103988647461,0.0,3.25214004516602,0.0,,0.0,0.0,2.55553245544434,0.0,0.0,1.23876953125,5.72950744628906,0.582990348339081,0.652908384799957,3.02432322502136,0.0,0.629416704177856,0.666666686534882,0.29038667678833,0.0,0.19245009124279,0.51647961139679,0.0,0.0,0.0,0.0,2.16038513183594,0.0629940778017044,0.0,1.44714856147766,4.32192802429199,0.0,0.0,0.830850064754486,0.374910205602646,3.0,0.143817186355591,0.0,0.0323382578790188,46.0,0.0,0.23455548286438,,,-0.0614552386105061,17.0699996948242,,1.53953051567078,0.0141267096623778,0.0,2.45907616615295,0.0,-0.169323801994324,0.0,0.0,,1.0,2.35705637931824,0.0,0.100464761257172,0.0,112.0,0.0,0.0,,1.0,0.0,74.0,0.0,2.94168281555176,0.400000005960464,,0.0,0.0680413842201233,8.10000038146973,6.4474196434021,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.75,106.029998779297,0.0,,,,0.0240562614053488,0.0502585358917713,0.585066616535187,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,13.0,19.9892673492432,0.0,2.38110160827637,12.8656148910522,0.0,1.0,470.634307861328,0.0,18.3991374969482,0.0,521.519958496094,0.0,7.56047773361206,21.2647514343262,0.0
-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-1,1.35082602500916,1572.98266601562,7.48443508148193,33.7520942687988,3.0,0.0680413842201233,1745.47399902344,6.53431987762451,0.70412415266037,1301.06066894531,0.0,5.59839677810669,0.144337564706802,0.0,0.0,0.0,4.94639730453491,3.0,0.0,2.32439947128296,9.44855976104736,1.76436161994934,1.78029310703278,5.36419868469238,0.0,2.40301728248596,999.0009765625,0.659630239009857,0.655185341835022,0.470672875642776,2.03700923919678,0.0510310381650925,3.62324571609497,3.0,0.0,3.95621991157532,0.247892439365387,3.44513130187988,3.07224202156067,5.08746290206909,0.0462905988097191,1.19055080413818,2.00854969024658,0.878888666629791,0.0,0.451658934354782,0.0,0.10938274115324,78.0,0.0,0.482461780309677,0.0,0.0,-0.325257003307343,85.0800018310547,1.0,3.90695214271545,0.316541910171509,0.5,7.42279386520386,0.0,-0.429565012454987,1.0,0.0,0.0,0.0,7.93607807159424,0.0,0.204774990677834,1.0,16000000000.0,0.0,2.0,0.0,0.0,0.0,1935228928.0,1.0,1.31037068367004,0.999000012874603,0.0,0.0,0.0481125228106976,17.0,4.22385740280151,0.0,0.206136032938957,6.80529308319092,1.65096366405487,0.0,0.0,3.0625,817.059997558594,0.0,0.0,0.0,0.0,0.0125000001862645,0.0267489869147539,,1.0,0.75,0.0,0.0,0.0,0.0,0.0,3.0,1.0,0.0,29.0,22.7071685791016,0.0,2.67269611358643,17.6610164642334,3.03934264183044,2.0,959.0341796875,0.0,26.570405960083,3.0,1108.70446777344,0.0,12.3449354171753,33.3180313110352,0.0
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.40824830532074,903.987609863281,6.44948959350586,10.6641836166382,0.0,0.0,754.658752441406,5.24377393722534,0.0,536.088928222656,0.0,4.11615657806396,0.0,,0.0,0.0,3.31708836555481,0.0,0.0,2.63299322128296,7.18175077438354,0.225176215171814,1.23148417472839,4.22961568832397,0.0,0.293217599391937,1.0,0.136082768440247,0.0,0.833333313465118,0.297540485858917,0.0,0.0,0.0,0.0,2.72816705703735,0.0,0.0,1.72211253643036,4.70043992996216,0.0,0.0,1.11315596103668,0.711324274539948,2.0,0.233821958303452,0.0,0.130945697426796,62.0,0.0,0.116519190371037,0.0,,-0.0512294694781303,9.22999954223633,,0.813052535057068,-0.018239164724946,0.0,1.27903914451599,0.0,0.00758837070316076,0.0,0.0,,0.0,1.57908487319946,0.0,0.00316379801370203,0.0,264.0,0.0,0.0,,0.0,0.0,174.0,0.0,13.9952611923218,0.5,0.0,0.0,0.20412415266037,9.55102062225342,8.07939052581787,0.0,0.144337564706802,5.02422142028809,0.0,10.0,,3.0,420.010009765625,0.0,0.0,,,0.0641500279307365,0.0261891391128302,0.781428396701813,0.0,0.0,,0.0,0.0,0.0,12.0,0.0,,0.0,14.0,13.7744693756104,0.0,0.5,14.6641836166382,0.0,0.0,675.89208984375,0.0,18.3283672332764,0.0,741.601379394531,0.0,8.93287467956543,15.3283681869507,0.0
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.492799282073975,812.500793457031,6.8256983757019,10.8303689956665,1.0,0.0,700.07470703125,5.32878637313843,0.0,499.203460693359,0.0,3.85135436058044,0.0,,0.0,0.0,2.65435647964478,5.0,0.0,2.11682486534119,8.83053398132324,0.237791046500206,1.1727306842804,5.30994844436646,0.0,0.239170983433723,0.833333313465118,0.164266422390938,0.0,0.644144058227539,0.245989620685577,0.0,2.04400444030762,0.0,0.0,3.47815752029419,0.0,0.239045724272728,2.14671945571899,4.80735492706299,0.0,0.0,1.28291130065918,0.800253391265869,2.0,0.359622985124588,0.0,0.191149234771729,60.0,0.0,0.157955780625343,,,-0.0744699761271477,35.25,,0.841260969638824,-0.00885760132223368,0.0,0.95495480298996,0.0,0.00143634167034179,0.0,0.0,,0.0,1.23672640323639,0.0,-0.0259724296629429,0.0,385.0,0.0,,,0.0,0.0,233.0,0.0,11.0447807312012,0.454545468091965,,0.0,0.0833333358168602,12.0714282989502,6.27247476577759,0.0,0.142258897423744,7.3125,0.0,4.0,,5.48096895217896,907.02001953125,0.0,,,,0.0277777779847383,0.027377737686038,0.97898268699646,0.0,0.0,,0.0,0.0,0.0,6.0,4.0,,0.0,14.0,15.1344566345215,0.0,0.333333343267441,14.8303689956665,0.0,0.0,687.497192382812,1.0,17.3286457061768,2.0,716.25244140625,,10.2257680892944,15.3286466598511,0.0
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,1.04875481128693,1244.58850097656,5.03658103942871,43.2092895507812,0.0,0.0,1129.6298828125,4.76762008666992,0.494387745857239,508.041900634766,0.0,4.19739627838135,0.0,,0.0,0.0,2.53098058700562,0.0,0.0,1.52339267730713,8.06013774871826,1.61306118965149,0.753461480140686,4.06874370574951,0.0,1.93038213253021,0.666666686534882,0.666701912879944,0.0,0.181443691253662,2.25873851776123,0.0,0.0,0.0,0.0,3.38711333274841,0.241435110569,0.0,2.63020372390747,4.45943164825439,0.0,0.0,1.46405327320099,0.698326647281647,5.0,0.331065982580185,0.0,0.0646923407912254,54.0,0.0,0.187801614403725,0.0,,-0.0110658500343561,20.2299995422363,0.0,2.88704609870911,-0.0858092233538628,0.0,3.69016051292419,0.0,-0.0311210956424475,0.0,0.0,,0.0,5.03910875320435,0.0,-0.00578688457608223,0.0,140.0,0.0,0.0,,0.0,0.0,89.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0453609228134155,9.09090900421143,3.04182171821594,0.0,0.226804599165916,3.1640625,0.0,1.0,,1.60000002384186,59.0499992370605,0.0,0.0,0.0,,0.0180421955883503,0.0899004265666008,0.563567996025085,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,1.0,0.0,17.0,42.6254844665527,0.0,6.08364343643188,19.1390419006348,0.0,0.0,811.440490722656,0.0,32.2780838012695,0.0,921.857727050781,0.0,8.59385776519775,54.5675621032715,0.0
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.577350258827209,353.468536376953,5.20190715789795,13.7620601654053,2.0,0.0,310.671905517578,4.02339601516724,0.0,275.556518554688,0.0,2.36768674850464,0.0,0.0,0.0,0.0,1.90818750858307,3.0,0.0,0.638071179389954,6.75431346893311,0.142258897423744,0.461294502019882,3.51516723632812,0.25,0.173112526535988,1.0,0.117851130664349,0.125,0.117851130664349,0.0976081639528275,0.0,1.97590124607086,2.0,0.0,1.78681898117065,0.0,1.03279554843903,0.899325549602509,4.45943164825439,0.0,0.0,0.541888475418091,0.185395404696465,0.0,0.0980647280812263,0.0,0.0294627826660872,42.0,0.0,0.566212594509125,0.0,0.0,-0.290453940629959,52.5999984741211,2.0,0.741581618785858,0.0839902088046074,0.0,1.21298611164093,0.0,-0.320293962955475,0.0,0.0,0.0,0.0,0.922589004039764,0.0,0.400587230920792,0.0,184.0,0.0,0.0,0.0,0.0,0.0,118.0,0.0,0.793700516223907,0.5,0.0,0.0,0.0,11.0,3.0,0.0,0.0,6.69421482086182,0.0,0.0,0.0,6.40000009536743,374.040008544922,0.0,0.0,2.0,0.0,0.0,0.0,0.61138242483139,0.0,0.25,0.0,1.41421353816986,0.0,0.0,0.0,1.0,0.0,0.0,10.0,14.0978765487671,0.0,0.5,11.9925518035889,0.0,2.0,339.465759277344,0.0,14.5414896011353,4.0,334.060577392578,0.0,8.69023418426514,11.9925518035889,0.0
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.896162390708923,762.898803710938,5.14706563949585,13.4082860946655,2.0,0.0,679.174926757812,4.60324668884277,0.19245009124279,383.581726074219,0.0,3.48151588439941,0.0,0.0,0.25,0.0,3.08074188232422,0.0,0.0,1.3610360622406,6.41899108886719,0.603042721748352,0.993793487548828,3.22177743911743,0.0,0.768009126186371,1.0,0.385937005281448,0.25,0.157134845852852,0.667647838592529,0.0,1.43721640110016,0.0,0.0,2.39094519615173,0.0485843904316425,3.56158328056335,1.4373961687088,4.45943164825439,0.0,0.0,0.955250024795532,0.37660425901413,4.0,0.196714133024216,0.0,0.0188940335065126,52.0,0.0,0.240013897418976,0.0,0.0,-0.0934025794267654,56.9099998474121,0.0,1.81169605255127,-0.00152873003389686,0.0,3.20645904541016,0.0,-0.0877346470952034,0.0,0.0,0.0,2.0,3.24168944358826,0.0,0.0835103020071983,0.0,146.0,0.0,0.0,0.0,0.0,0.0,91.0,0.0,0.333333343267441,0.5,1.0,0.0,0.0555555559694767,9.09090900421143,4.52174520492554,0.0,0.205950379371643,3.59999990463257,0.0,1.0,0.0,1.9753086566925,251.029998779297,0.0,0.0,0.0,0.0,0.0161374304443598,0.047560453414917,0.665795087814331,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,1.0,15.0,12.4944448471069,1.0,3.53277564048767,11.8306474685669,0.0,1.0,521.010314941406,0.0,16.5502986907959,2.0,579.749267578125,1.0,8.43072128295898,16.6610164642334,0.0
-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%29,1.62954914569855,1469.98852539062,7.41955661773682,27.7555408477783,3.0,0.0833333358168602,1524.26782226562,6.89791011810303,0.537457466125488,1117.29040527344,0.0,5.3201150894165,0.117851130664349,0.0,0.0,0.0,4.18235349655151,3.0,0.0,2.53088140487671,9.89577293395996,1.68842089176178,1.98396909236908,5.52292728424072,0.0,1.95856809616089,1.0,0.97584980726242,0.721124768257141,0.504473328590393,1.74079990386963,0.0625,3.20689177513123,3.0,0.0,4.52157688140869,0.120710678398609,3.23092126846313,3.01117062568665,5.0,0.025000000372529,0.94494080543518,1.77189135551453,1.13936233520508,0.0,0.693178296089172,0.0,0.138148695230484,78.0,0.0,0.408514052629471,0.0,0.0,-0.299252420663834,82.25,1.0,3.66228413581848,0.287437975406647,0.5,5.82971620559692,0.0,-0.339144915342331,1.0,0.0,0.0,0.0,6.42111015319824,0.0,0.154185548424721,1.0,418.0,0.0,2.0,0.0,0.0,0.0,186.0,1.0,1.65096366405487,0.5,0.0,0.0,0.0481125228106976,14.0625,4.6288104057312,0.0,0.212378948926926,5.55765581130981,2.38110160827637,0.0,0.0,3.02972650527954,916.049987792969,0.0,0.0,0.0,0.0,0.0125000001862645,0.0339611135423183,0.674463391304016,1.0,0.75,0.0,0.0,0.0,0.0,0.0,3.0,2.0,0.0,26.0,19.0433826446533,0.0,1.98270320892334,17.6610164642334,2.30940103530884,2.0,929.873413085938,0.0,26.570405960083,3.0,1059.33142089844,0.0,12.3449354171753,30.3180313110352,0.0
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.20412415266037,485.759246826172,5.34606504440308,9.99655437469482,2.0,0.0,451.659790039062,3.55873084068298,0.0,376.435211181641,0.0,2.509202003479,0.0,0.0,0.0,0.0,1.53818440437317,6.0,0.0,1.07014954090118,7.675452709198,0.235278815031052,0.564968049526215,4.54057025909424,0.0,0.268184781074524,1.0,0.129099443554878,0.125,0.144337564706802,0.273091167211533,0.0,4.01203870773315,0.0,0.0,2.84848475456238,0.0,0.0,1.74683237075806,4.45943164825439,0.0,0.0,0.9396213889122,0.638830482959747,0.0,0.288551181554794,0.0,0.111803397536278,40.0,0.0,0.214923158288002,0.0,0.0,-0.170691668987274,20.3099994659424,1.0,0.492799282073975,0.102688163518906,0.0,0.594861328601837,0.0,-0.0304331202059984,0.0,0.0,0.0,0.0,0.55258584022522,0.0,-0.00828574597835541,0.0,188.0,0.0,0.0,0.0,1.0,0.0,116.0,0.0,8.17888736724854,0.5,0.0,0.0,0.0,11.0,0.0,0.0,0.0,8.10000038146973,0.0,0.0,0.0,6.40000009536743,731.02001953125,0.0,1.0,0.0,0.0,0.0,0.0,0.597459673881531,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,10.0,12.1344566345215,0.0,0.0,10.8306474685669,0.0,0.0,486.927520751953,0.0,10.8858366012573,4.0,479.509063720703,0.0,8.52709770202637,10.9965543746948,0.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.577350258827209,105.975578308105,1.73205077648163,0.0,0.0,0.0,0.0,1.73205077648163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,1.96396100521088,0.0,0.0,1.0,0.841697573661804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.22692251205444,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.146240457892418,0.0,0.0,-0.109680347144604,0.0,0.0,0.0,0.0365601144731045,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.5,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,,4.03000020980835,0.0,0.0,0.0,3.0,0.0,0.0,0.644046783447266,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.1382598876953,0.0,0.0,8.85521221160889,0.0,0.0,177.885971069336,0.0,26.1382598876953,0.0,151.20263671875,0.0,3.5773503780365,0.0,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.288675129413605,218.666793823242,3.80806040763855,5.0517430305481,1.0,0.0,164.978500366211,2.65564846992493,0.0,101.099388122559,0.0,1.74740028381348,0.0,,0.0,0.0,0.75670999288559,3.0,0.0,0.492799282073975,4.87120962142944,0.157735019922256,0.144337564706802,2.46224331855774,0.0,0.111535504460335,1.0,0.141421362757683,0.0,0.0,0.0604902915656567,0.0,1.04004192352295,0.0,0.0,1.54006576538086,0.0,0.0,0.779219269752502,4.0,0.0,0.0,0.340360075235367,0.131200969219208,0.0,0.0129099441692233,0.0,0.0,28.0,0.0,0.147763907909393,,,-0.063737653195858,52.9000015258789,,0.492799282073975,0.0357097610831261,0.0,0.348461717367172,0.0,-0.0688305199146271,0.0,1.0,,0.0,0.288675129413605,0.0,0.0510735474526882,0.0,76.0,0.0,,,0.0,0.0,63.0,0.0,2.38110160827637,0.5,,0.0,0.0,8.0,0.0,0.0,0.0,5.14285707473755,0.0,0.0,,5.0,233.039993286133,0.0,,,,0.0,0.0,0.611351072788239,0.0,0.16666667163372,,0.0,0.0,0.0,0.0,1.0,,0.0,6.0,10.2689142227173,0.0,0.0,8.5779161453247,0.0,0.0,237.010757446289,0.0,8.38411331176758,2.0,226.8486328125,,6.40577745437622,7.32864665985107,0.0
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.402368932962418,544.014892578125,4.3425350189209,5.4985556602478,1.0,0.0,429.316986083984,3.43006896972656,0.117851130664349,162.610809326172,0.0,2.81349611282349,0.0,,0.0,0.0,1.99955224990845,0.0,0.0,1.20977282524109,5.25661468505859,0.426612436771393,0.469913214445114,2.8009569644928,0.0,0.401657193899155,0.666666686534882,0.216506347060204,0.0,0.176776692271233,0.321676075458527,0.0,1.70639371871948,0.0,0.0,1.92672479152679,0.0416666679084301,1.41421353816986,1.26551902294159,4.16992521286011,0.0,0.0,0.69834315776825,0.362319260835648,2.0,0.106514222919941,0.0,0.0263114888221025,40.0,0.0,0.0959816724061966,,,-0.0282039176672697,23.7900009155273,,1.06903564929962,-0.0172173585742712,0.0,1.40829122066498,0.0,0.00482364930212498,0.0,0.0,,2.0,1.30473780632019,0.0,-0.00746761634945869,0.0,86.0,0.0,,,0.0,,67.0,0.0,5.08567523956299,0.400000005960464,,0.0,0.0833333358168602,7.11111116409302,5.67623996734619,0.0,0.142258897423744,3.23966932296753,0.0,4.0,,1.70414197444916,184.009994506836,0.0,,,,0.0277777779847383,0.0416666679084301,0.666839718818665,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,1.0,10.0,9.35998821258545,1.0,1.0,9.16618537902832,0.0,0.0,417.618835449219,0.0,11.1661853790283,1.0,450.041473388672,,6.69023466110229,10.3323707580566,0.0
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.81649661064148,624.65625,3.62589764595032,4.0,4.0,0.0,409.367797851562,3.3650438785553,0.0,290.205688476562,0.0,1.32136726379395,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.666666686534882,7.27469635009766,1.29741632938385,0.0,4.6569766998291,0.0,0.749063670635223,0.666666686534882,1.22398006916046,1.62865054607391,0.0,1.49812734127045,0.0,0.0,0.0,0.0,4.90007734298706,0.0,4.0,2.96936440467834,4.0,0.0,0.0,1.49812734127045,1.49812734127045,0.0,0.0,0.0,0.0,30.0,0.0,0.0211567878723145,0.0,0.0,0.0001715820399113,50.5999984741211,0.0,0.577350258827209,-0.0134859783574939,0.0,0.333333343267441,0.0,-0.000799812085460871,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.00290758442133665,0.0,74.0,0.0,0.0,0.0,0.0,0.0,56.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,8.0,0.0,0.0,0.0,3.9375,0.0,0.0,0.0,7.19999980926514,385.019989013672,0.0,0.0,0.0,0.0,0.0,0.0,0.720121324062347,2.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.0,20.2555065155029,0.0,0.333333343267441,16.4673233032227,0.0,0.0,641.813232421875,0.0,18.0187110900879,4.0,626.6025390625,0.0,6.56891393661499,11.6791410446167,0.0
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.5,511.568756103516,4.30453062057495,5.99655437469482,0.0,0.0,389.013366699219,3.6421070098877,0.16666667163372,178.080841064453,0.0,2.59263896942139,0.0,,0.0,0.0,1.80083346366882,0.0,0.0,1.25044357776642,4.83396482467651,0.239709228277206,0.451184451580048,2.63429045677185,0.0,0.211746796965599,0.666666686534882,0.139235034584999,0.0,0.235702261328697,0.159806162118912,0.0,0.0,1.0,0.0,1.71463215351105,0.0186339002102613,0.0,1.04722607135773,4.16992521286011,0.0,0.0,0.596021771430969,0.339151322841644,1.0,0.0846979916095734,0.0,0.030381890013814,40.0,,0.0980260223150253,,,-0.0554384179413319,44.0800018310547,,1.04044008255005,0.00853497348725796,0.0,1.05473780632019,0.0,-0.00204255152493715,0.0,0.0,,1.0,1.04044008255005,0.0,-6.61789745208807e-05,0.0,88.0,0.0,,,0.0,,69.0,0.0,6.08364343643188,0.400000005960464,,0.0,0.102062076330185,7.11111116409302,4.74510288238525,0.0,0.0589255653321743,3.23966932296753,0.0,5.0,,2.0,184.020004272461,0.0,,,,0.0320750139653683,0.0160375069826841,0.609924972057343,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,9.0,10.1344566345215,0.0,1.0,9.49827766418457,0.0,1.0,404.672241210938,0.0,12.0517435073853,0.0,432.809356689453,,6.69023466110229,9.99655437469482,0.0
-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%29,2.69104409217834,949.943603515625,7.73638200759888,12.9928302764893,2.0,0.5,654.343017578125,7.79781627655029,0.117851130664349,453.390502929688,0.0,3.52571153640747,0.0,,0.0,0.0,2.68889904022217,1.0,0.0,1.85662066936493,10.0411748886108,0.339063942432404,0.889695107936859,5.72695827484131,0.0,0.398394554853439,999.0009765625,0.746997714042664,9.99999971718069e-10,0.523541152477264,0.391990125179291,0.0646305605769157,0.000157717935508117,1.0,0.0,3.90285086631775,0.0138888889923692,9.30241731111892e-05,1.39776146411896,5.08746290206909,0.0,0.0,0.88006979227066,0.505882740020752,2.0,0.195860132575035,0.0,0.0858547315001488,74.0,0.0,0.50348836183548,,,-0.267260909080505,115.069999694824,,1.369384765625,0.0627587363123894,0.0,1.85713529586792,0.0,-0.0235917773097754,0.0,0.0,,0.0,2.37660932540894,0.0,-0.0861884877085686,1.0,60000002048.0,0.0,,,0.0,,1935228928.0,0.0,3.92513632774353,0.999000012874603,,0.0,0.0833333358168602,17.0,7.27411651611328,0.0,0.131445854902267,8.16326522827148,0.0,4.0,,10.8512115478516,689.070007324219,0.0,,,,0.0277777779847383,0.0299263969063759,,0.0,0.000134164074552245,,5.98139536123199e-07,0.0,0.0,0.0,5.0,,0.0,14.0,27.36008644104,0.0,1.65096366405487,26.501443862915,0.0,1.0,744.509521484375,1.0,26.4227981567383,2.0,768.106201171875,,13.4746913909912,15.9928302764893,0.0
-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%2C1-2H3,0.804737865924835,1283.79650878906,9.6850700378418,26.9851036071777,2.0,0.0,1281.34143066406,7.632896900177,0.235702261328697,1136.38024902344,0.0,5.89084339141846,0.0,,0.0,0.0,4.20448064804077,6.0,0.0,3.15141296386719,12.1850347518921,0.470791757106781,2.12307548522949,7.12942743301392,0.16666667163372,0.549710690975189,1.0,0.25,0.0714285746216774,1.32686877250671,0.591486513614655,0.0,3.50760173797607,2.0,0.0,4.55974960327148,0.0277777779847383,1.17348229885101,2.79607033729553,5.32192802429199,0.0,0.0,1.55821263790131,0.951488316059113,2.0,0.520785868167877,0.0,0.289397418498993,88.0,0.0,0.543883979320526,0.0,,-0.370086222887039,52.5999984741211,2.0,1.99718797206879,0.168585374951363,0.0,2.58277082443237,0.0,-0.0214339457452297,0.0,0.0,,2.0,3.4168872833252,0.0,0.0123500721529126,0.0,961.0,0.0,0.0,,0.0,0.0,400.0,0.0,10.2197999954224,0.5,0.0,0.0,0.0833333358168602,18.0499992370605,11.9879331588745,0.0,0.096225045621395,10.6875,0.0,4.0,,7.02551031112671,1384.0400390625,0.0,0.0,2.0,,0.0277777779847383,0.0277777779847383,0.827790975570679,0.0,0.16666667163372,,1.15470051765442,0.0,0.0,4.0,4.0,0.0,0.0,25.0,23.0978755950928,0.0,2.94168281555176,21.9925518035889,0.0,2.0,982.750549316406,0.0,27.5414905548096,4.0,1060.421875,0.0,14.7946825027466,28.9851036071777,0.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.288675129413605,279.905395507812,2.8938467502594,0.0,1.0,0.0,68.8050308227539,2.38962864875793,0.0,0.0,0.0,1.64384686946869,0.0,0.0,0.0,0.0,1.12993609905243,2.0,0.0,0.288675129413605,3.99156379699707,0.20412415266037,0.0,2.36180734634399,0.0,0.216506347060204,0.5,0.144337564706802,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,1.62993609905243,0.0,1.0,1.02604758739471,3.58496260643005,0.0,0.0,0.649519026279449,0.144337564706802,0.0,0.0,0.0,0.0,26.0,0.0,0.126900359988213,0.0,0.0,-0.0846203714609146,25.7800006866455,0.0,0.40824830532074,0.0128357857465744,0.5,0.433012694120407,0.0,0.00833440199494362,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.0,0.144337564706802,0.0,0.0,0.0,2.0,29.0,0.0,1.0,0.333333343267441,0.0,0.0,0.144337564706802,4.16666650772095,1.0,0.0,0.0,1.63265311717987,0.0,0.0,0.0,0.979591846466064,226.020004272461,0.0721687823534012,0.0,0.0,0.0,0.0721687823534012,0.0,0.598579823970795,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,6.71997594833374,0.0,0.0,6.66474103927612,0.0,0.0,240.728927612305,0.0,8.02472877502441,4.0,249.101669311523,0.0,4.40577745437622,2.0,0.0
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.20412415266037,407.6005859375,3.9318516254425,3.0,1.0,0.0,297.497406005859,2.91228413581848,0.0,112.1103515625,0.0,2.30209517478943,0.0,0.0,0.0,0.0,1.59538793563843,1.0,0.0,1.10517168045044,4.96372127532959,0.19669634103775,0.348461717367172,2.83114099502563,0.0,0.19669634103775,0.666666686534882,0.0912870913743973,0.0,0.144337564706802,0.131130903959274,0.0,1.67081260681152,0.0,0.0,1.67462837696075,0.0,0.5,1.08838546276093,4.0,0.0,0.0,0.607262790203094,0.33952996134758,1.0,0.10484915971756,0.0,0.0351364202797413,34.0,0.0,0.0777793452143669,0.0,0.0,-0.0330088958144188,12.8900003433228,0.0,0.492799282073975,-0.0127048436552286,0.0,0.594861328601837,0.0,0.00502702174708247,0.0,0.0,0.0,0.0,0.492799282073975,0.0,0.00165419722907245,0.0,64.0,0.0,0.0,0.0,0.0,0.0,60.0,0.0,5.08567523956299,0.400000005960464,1.0,0.0,0.102062076330185,6.125,3.04182171821594,0.0,0.0721687823534012,3.11111116409302,0.0,4.0,0.0,1.79999995231628,233.009994506836,0.0,0.0,0.0,0.0,0.0248451996594667,0.0175682101398706,0.854064106941223,0.0,0.0,0.0,0.0,0.0,0.0,4.0,1.0,0.0,0.0,7.0,8.35998821258545,0.0,0.0,8.33237075805664,0.0,1.0,350.714263916016,0.0,9.49855613708496,1.0,363.7353515625,0.0,5.81999111175537,7.33237028121948,0.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.666666686534882,356.131713867188,2.64273452758789,0.0,0.0,0.0,182.736328125,2.48803377151489,0.333333343267441,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.53557348251343,1.4578629732132,0.0,2.51778674125671,0.0,0.0,0.5,0.642857134342194,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.41960763931274,0.413265317678452,0.0,1.28571426868439,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.134521722793579,0.0,0.0,-0.0448405742645264,0.0,0.0,1.33333337306976,-0.0672608613967896,0.0,0.0,0.0,0.0448405742645264,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,5.03999996185303,0.0,0.0,0.0,4.0,0.0,0.0,0.594177007675171,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,36.8510131835938,0.0,1.0,12.8069496154785,0.0,2.0,374.542022705078,0.0,29.2324562072754,0.0,360.666381835938,0.0,5.154700756073,34.8510131835938,0.0
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.20412415266037,651.755249023438,5.43185186386108,7.0,1.0,0.0,538.91259765625,3.99981784820557,0.0,363.178253173828,0.0,2.94067072868347,0.0,,0.0,0.0,2.15882754325867,4.0,0.0,1.57320654392242,7.21517848968506,0.219416096806526,0.78147441148758,4.47134399414062,0.0,0.273001730442047,1.0,0.117851130664349,0.0,0.450523793697357,0.2559854388237,0.0,2.186856508255,0.0,0.0,2.94270539283752,0.0,0.200000002980232,1.911829829216,4.45943164825439,0.0,0.0,1.22380137443542,0.754431247711182,1.0,0.396628767251968,0.0,0.202804580330849,46.0,0.0,0.00121112167835236,,,-0.000284783745883033,0.0,,0.433012694120407,-0.000266181479673833,0.0,0.61237245798111,0.0,-4.99246998515446e-05,0.0,0.0,,1.0,0.649519026279449,0.0,-4.46508829554659e-06,0.0,182.0,0.0,,,0.0,0.0,135.0,0.0,13.4157161712646,0.5,,0.0,0.102062076330185,9.09090900421143,4.79707670211792,0.0,0.0721687823534012,5.625,0.0,5.0,,3.78698229789734,619.0,0.0,,,,0.0320750139653683,0.0226804614067078,0.789405584335327,0.0,0.0,,0.0,0.0,0.0,5.0,4.0,,0.0,10.0,11.0,0.0,0.0,11.0,0.0,0.0,567.954345703125,0.0,12.0,1.0,588.853271484375,,7.94131135940552,10.0,0.0
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.471404522657394,449.103363037109,3.80453038215637,2.33209204673767,1.0,0.0,320.611419677734,3.23902487754822,0.16666667163372,70.842643737793,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,4.75661468505859,0.370301723480225,0.333333343267441,2.5509569644928,0.0,0.283422887325287,0.333333343267441,0.208887293934822,0.0,0.0833333358168602,0.246867805719376,0.0,1.3731781244278,0.0,0.0,1.78648662567139,0.0372678004205227,1.41421353816986,1.11545419692993,4.0,0.0,0.0,0.563420534133911,0.316696524620056,2.0,0.0804007574915886,0.0,0.0124225998297334,36.0,,0.054429791867733,,,-0.0200992170721292,20.2299995422363,,1.13807117938995,-0.00167577096726745,0.0,1.04044008255005,0.0,-0.00554914213716984,0.0,0.0,,1.0,1.13807117938995,0.0,0.00010923503577942,0.0,60.0,0.0,,,0.0,,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,200.009994506836,0.0,,,,0.0277777779847383,0.0402003787457943,0.53273618221283,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,8.0,8.77446937561035,0.0,1.0,8.33209228515625,0.0,0.0,353.765655517578,,10.6641836166382,1.0,375.984771728516,,5.98312759399414,8.99627590179443,0.0
-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%2C14H2,1.10028660297394,1318.89196777344,8.16470336914062,23.9253253936768,0.0,0.0,1218.22229003906,7.27638483047485,0.19245009124279,934.036437988281,0.0,5.65861988067627,0.0,,0.0,0.0,4.65758228302002,0.0,0.0,3.21585988998413,8.95986270904541,0.558330416679382,2.0134756565094,5.02337169647217,0.0,0.63447767496109,1.0,0.342651605606079,0.0,0.991127252578735,0.625299274921417,0.0,0.0,1.0,0.0,3.47915863990784,0.0306620299816132,0.0,2.19545602798462,5.08746290206909,0.0,0.0,1.37183475494385,0.831392526626587,4.0,0.344313681125641,0.0,0.145296826958656,84.0,0.0,0.325040847063065,,,-0.166677996516228,72.5500030517578,,2.21582221984863,0.0722829103469849,0.0,3.52377390861511,0.0,-0.142746403813362,0.0,0.0,,1.0,4.234046459198,0.0,0.108116984367371,0.0,546.0,0.0,0.0,,0.0,0.0,272.0,0.0,8.131911277771,0.5,0.0,0.0,0.170103460550308,13.4320983886719,12.2879676818848,0.0,0.24753525853157,6.25,0.0,8.0,,3.72889423370361,569.039978027344,0.0,,,,0.0561312772333622,0.0497698783874512,0.957295298576355,0.0,0.25,,0.70710676908493,0.0,0.0,11.0,0.0,,0.0,23.0,19.6833953857422,0.0,4.13085174560547,19.4945526123047,0.0,1.0,899.480651855469,1.0,27.0993919372559,0.0,1013.64093017578,0.0,12.2507123947144,26.6532897949219,0.0
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,562.360290527344,4.91421365737915,9.33957004547119,2.0,0.0,487.37744140625,3.12132024765015,0.0,404.331207275391,0.0,1.95710682868958,0.0,0.0,0.0,0.0,1.20710682868958,6.0,0.0,0.728553414344788,8.69213008880615,0.0,0.426776707172394,6.37831497192383,0.0,0.0,0.800000011920929,0.0,0.111111111938953,0.239276692271233,0.0,0.0,3.18138217926025,0.0,0.0,4.88864755630493,0.0,0.0,3.20679569244385,4.32192802429199,0.0,0.0,2.09077024459839,1.42038512229919,0.0,0.963342785835266,0.0,0.717830061912537,34.0,0.0,0.0532336235046387,0.0,0.0,-0.0292586721479893,50.5999984741211,0.0,0.0,0.00104014680255204,0.0,0.0,0.0,0.00268669822253287,0.0,0.0,0.0,0.0,0.0,0.0,-0.0143933882936835,0.0,165.0,0.0,0.0,0.0,0.0,0.0,122.0,0.0,5.8963303565979,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,639.02001953125,0.0,0.0,0.0,0.0,0.0,0.0,0.646602988243103,0.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,7.0,22.2555065155029,0.0,0.0,15.6791410446167,0.0,0.0,673.006164550781,0.0,14.6791410446167,6.0,631.079833984375,0.0,7.65685415267944,10.3395700454712,0.0
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.569035589694977,309.056488037109,4.180739402771,5.66418409347534,1.0,0.0,248.277450561523,3.36352944374084,0.235702261328697,154.773468017578,0.0,2.15109062194824,0.0,0.0,0.0,1.0,0.859432756900787,2.0,0.0,0.557677507400513,5.38503074645996,0.244929805397987,0.235702261328697,2.61670446395874,0.0,0.122160486876965,1.0,0.218443363904953,0.5,0.0,0.10179939866066,0.0,0.894427180290222,2.0,0.0,1.6398561000824,0.0294627826660872,2.82842707633972,0.672905206680298,4.16992521286011,0.0,0.0,0.261541068553925,0.128571107983589,0.0,0.0389592051506042,0.0,0.0,34.0,0.0,0.372097313404083,0.0,0.0,-0.21013705432415,46.5299987792969,1.0,1.20710682868958,0.0149889225140214,0.0,0.617851138114929,0.0,0.0649631768465042,0.0,0.0,0.0,1.0,0.638071179389954,0.0,-0.103431798517704,0.0,102.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,1.0,0.5,0.0,0.0,0.0,9.0,1.3731781244278,0.0,0.0,4.83950614929199,0.0,0.0,0.0,4.5,252.029998779297,0.0,0.0,1.0,0.0,0.0,0.0,0.846005201339722,0.0,0.200000002980232,0.0,0.81649661064148,0.0,0.0,0.0,0.0,1.0,0.0,8.0,11.3234071731567,0.0,1.0,9.32836818695068,0.0,2.0,299.128326416016,0.0,11.1028366088867,3.0,292.724914550781,0.0,7.27602100372314,10.434928894043,0.0
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,8.41408634185791,9014.8896484375,25.9287281036377,149.746063232422,0.0,1.15470051765442,9727.431640625,27.8768310546875,2.30637145042419,9141.396484375,0.0476190485060215,20.5421104431152,0.524377405643463,,0.868474066257477,0.0,17.1729431152344,0.0,0.0,14.6905727386475,29.471809387207,4.51727199554443,10.4820117950439,18.3541851043701,0.0,5.56634616851807,0.928571403026581,2.72568845748901,0.0,8.99185466766357,6.85058641433716,0.129261121153831,0.0,6.0,0.0,14.9883308410645,0.50225442647934,0.0,10.0272760391235,6.80735492706299,0.0402007550001144,0.0,6.92884492874146,4.94587659835815,12.0,3.09932851791382,0.0,2.0746283531189,314.0,,1.23233139514923,,,-0.46342945098877,385.959991455078,,13.3479280471802,0.0164154507219791,1.29482793807983,19.8298664093018,0.0,-0.176460549235344,0.0,0.0,,6.0,29.8652935028076,0.0,-0.164927661418915,0.0,16298.0,0.0,,,2.0,,2568.0,0.0,14.0841579437256,0.481481492519379,,0.0,0.368499606847763,45.5253982543945,38.9521408081055,0.0,0.840221405029297,17.40234375,0.0,12.0,,10.3834991455078,4145.240234375,0.0,,,,0.133306607604027,0.261664479970932,0.928615927696228,0.0,8.25507259368896,,0.0,0.0,0.0,26.0,0.0,,0.0,104.0,93.5135040283203,0.0,22.3068714141846,100.737205505371,0.0,0.0,4985.09033203125,,126.62434387207,0.0,5991.9560546875,,41.1202278137207,136.310974121094,0.0
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.577350258827209,590.605407714844,3.78769373893738,7.81886053085327,0.0,0.0,393.721466064453,3.3650438785553,0.0,108.16357421875,0.0,2.30453038215637,0.0,,0.0,0.0,1.4267463684082,0.0,0.0,1.30473780632019,5.85071229934692,0.489075571298599,0.333333343267441,3.09202289581299,0.0,0.385721743106842,0.666666686534882,0.423551887273788,0.0,0.0,0.500585794448853,0.0,0.0,0.0,0.0,2.46722674369812,0.0,0.0,1.39867055416107,4.0,0.0,0.0,0.72711306810379,0.600186705589294,2.0,0.141183957457542,0.0,0.0,36.0,0.0,0.0304300915449858,,,-0.00926522258669138,26.0200004577637,,0.81649661064148,-0.00133987504523247,0.0,0.760079681873322,0.0,-0.000647097884211689,0.0,0.0,,0.0,1.13807117938995,0.0,-0.013874351978302,0.0,62.0,0.0,,,0.0,,58.0,0.0,3.30192732810974,0.400000005960464,,0.0,0.0833333358168602,6.125,5.65685415267944,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.79999995231628,140.020004272461,0.0,,,,0.0277777779847383,0.0705919787287712,0.585274994373322,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,7.0,51.6180801391602,0.0,0.333333343267441,13.8188610076904,0.0,0.0,476.743927001953,1.0,21.6377220153809,0.0,503.273559570312,,5.98312759399414,18.6377220153809,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.666666686534882,342.378082275391,2.64273452758789,0.0,0.0,0.0,172.777877807617,2.48803377151489,0.333333343267441,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.69027423858643,1.94381725788116,0.0,2.95194792747498,0.0,0.0,0.5,0.857142865657806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.99647283554077,0.551020383834839,0.0,1.71428573131561,3.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,22.0,0.0,0.20918470621109,0.0,0.0,-0.0697282329201698,0.0,0.0,1.33333337306976,-0.104592353105545,0.0,0.0,0.0,0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.0,3.0,19.0400009155273,0.0,0.0,0.0,4.0,0.0,0.0,0.592591524124146,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,36.8510131835938,0.0,1.0,12.8069496154785,0.0,0.0,362.415679931641,0.0,29.2324562072754,2.0,350.808044433594,0.0,5.154700756073,34.8510131835938,0.0
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.788675129413605,718.280822753906,4.69837713241577,6.16618537902832,3.0,0.0,578.649108886719,4.26396894454956,0.16666667163372,291.777465820312,0.0,3.00332260131836,0.0,,0.0,0.0,1.95252978801727,0.0,0.0,1.44913530349731,6.75661468505859,0.685786485671997,0.919957399368286,3.43940114974976,0.0,0.540862739086151,1.0,0.464809060096741,0.721124768257141,0.19245009124279,0.493535995483398,0.0,3.88832259178162,0.0,0.0,2.72997641563416,0.0745356008410454,2.21041893959045,1.55036914348602,4.32192802429199,0.0,0.0,0.842905879020691,0.52953165769577,2.0,0.315538257360458,0.0,0.0496903993189335,46.0,,0.0829566419124603,,,-0.0558863766491413,3.24000000953674,,1.44868838787079,0.00952425319701433,0.0,1.40419375896454,0.0,0.00554840033873916,0.0,0.0,,1.0,1.49826681613922,0.0,0.0053316680714488,0.0,120.0,0.0,,,0.0,,88.0,0.0,3.30192732810974,0.5,,0.0,0.0833333358168602,8.10000038146973,5.65685415267944,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,439.010009765625,0.0,,,,0.0277777779847383,0.0402003787457943,0.789568305015564,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,11.0,10.3599882125854,0.0,0.333333343267441,10.498556137085,0.0,0.0,538.196472167969,0.0,13.3323707580566,1.0,578.507629394531,,7.56047773361206,11.3323707580566,0.0
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.577350258827209,451.004272460938,4.70190715789795,8.66633987426758,3.0,0.0,377.007293701172,3.60419034957886,0.0,265.070159912109,0.0,2.54611206054688,0.0,0.0,0.0,0.0,0.977283895015717,0.0,0.0,0.721404492855072,6.97463417053223,0.444746911525726,0.402368932962418,3.84184956550598,0.0,0.195091232657433,0.75,0.314686119556427,0.598408460617065,0.0833333358168602,0.135339453816414,0.0,0.0,2.0,0.0,2.41096806526184,0.0,2.21041893959045,1.40790450572968,4.32192802429199,0.0,0.0,0.294998288154602,0.167138949036598,0.0,0.0954124182462692,0.0,0.025000000372529,38.0,0.0,0.279083609580994,0.0,0.0,-0.215917870402336,79.4800033569336,0.0,0.98559856414795,0.0902719870209694,0.333333343267441,0.643950521945953,0.0,0.0347242802381516,0.0,0.0,0.0,0.0,0.638071179389954,0.0,-0.0830821320414543,0.0,141.0,0.0,2.0,0.0,0.0,0.0,96.0,0.0,0.0,0.428571432828903,0.0,0.0,0.0,10.0,0.0,0.0,0.0,5.76000022888184,0.0,0.0,0.0,5.53086423873901,271.049987792969,0.0,0.0,1.0,0.0,0.0,0.0,0.864321172237396,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,1.0,0.0,9.0,18.3966674804688,0.0,0.333333343267441,14.0557765960693,0.0,1.0,450.91650390625,0.0,16.3291130065918,1.0,435.928314208984,0.0,7.98312759399414,13.6323146820068,0.0
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,1.71448707580566,641.18896484375,5.53702354431152,15.1548948287964,0.0,0.288675129413605,540.891540527344,5.50382852554321,0.433012694120407,327.374328613281,0.0,3.58490467071533,0.144337564706802,,0.0,0.0,2.4483540058136,0.0,0.0,1.93622601032257,5.92889308929443,0.450940012931824,1.01307117938995,3.16269135475159,0.0,0.437986493110657,1.0,0.313698709011078,0.0,0.534517824649811,0.421984702348709,0.0134987309575081,0.0,0.0,0.0,2.2410728931427,0.0357142873108387,0.0,1.35003697872162,4.58496236801147,0.00449957698583603,0.0,0.788302361965179,0.478713005781174,2.0,0.170264527201653,0.0,0.0660102441906929,58.0,0.0,0.399866342544556,,,-0.233165442943573,17.0699996948242,,2.30946588516235,0.0451923012733459,0.0,2.58978915214539,0.0,0.0262911561876535,1.0,0.0,,2.0,3.20201301574707,0.0,0.0585079379379749,0.0,193.0,0.0,,,1.0,0.0,112.0,0.0,4.94145393371582,0.5,,0.0,0.0833333358168602,10.0833330154419,6.26120090484619,0.0,0.100592233240604,3.80622839927673,1.74706780910492,4.0,,2.77777767181396,157.039993286133,0.0,,,,0.0277777779847383,0.0299263969063759,0.829923629760742,0.0,0.0,,0.0,0.0,0.0,4.0,0.0,,0.0,15.0,17.2806015014648,0.0,0.5,14.077446937561,1.15470051765442,1.0,443.977172851562,0.0,23.5835800170898,1.0,497.384246826172,,9.19023418426514,19.1548938751221,0.0
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.471404522657394,487.641052246094,3.80453038215637,4.28382921218872,0.0,0.0,343.093627929688,3.23902487754822,0.16666667163372,74.1790618896484,0.0,2.54033637046814,0.0,,0.0,0.0,1.50166130065918,0.0,0.0,1.02437734603882,4.89050817489624,0.409902840852737,0.333333343267441,2.61790370941162,0.0,0.312728554010391,0.333333343267441,0.228213146328926,0.0,0.0833333358168602,0.273268550634384,0.0,0.0,0.0,0.0,1.85861170291901,0.0422577112913132,0.0,1.17206525802612,4.0,0.0,0.0,0.587462186813354,0.330576986074448,2.0,0.087839275598526,0.0,0.0140859046950936,36.0,0.0,0.0881220549345016,,,-0.0187772326171398,20.2299995422363,,1.13807117938995,-0.0415751188993454,0.0,1.04044008255005,0.0,0.0168833639472723,0.0,0.0,,0.0,1.13807117938995,0.0,-0.000592038268223405,0.0,60.0,0.0,,,0.0,0.0,54.0,0.0,3.96540641784668,0.25,,0.0,0.0833333358168602,6.125,4.29827976226807,0.0,0.16666667163372,2.51999998092651,0.0,4.0,,1.48760330677032,113.019996643066,0.0,,,,0.0277777779847383,0.043919637799263,0.455071121454239,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,8.0,16.4872226715088,0.0,1.0,10.2838296890259,0.0,0.0,384.353973388672,0.0,14.5676584243774,0.0,410.83740234375,,5.98312759399414,15.49964427948,0.0
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,385.908111572266,4.91421365737915,6.0,0.0,0.0,333.450714111328,3.12132024765015,0.0,278.591125488281,0.0,1.95710682868958,0.0,0.0,0.0,2.0,1.20710682868958,6.0,0.0,0.728553414344788,6.81155490875244,0.0,0.426776707172394,4.13299322128296,0.0,0.0,0.800000011920929,0.0,0.111111111938953,0.239276692271233,0.0,0.0,4.25040102005005,0.0,0.0,2.56891417503357,0.0,0.0,1.56649661064148,4.32192802429199,0.0,0.0,0.930903673171997,0.53324830532074,0.0,0.288675129413605,0.0,0.143728733062744,34.0,0.0,0.0027289274148643,0.0,0.0,-0.000875590892974287,0.0,0.0,0.0,-0.000432746193837374,0.0,0.0,0.0,-1.97048047994031e-05,0.0,0.0,0.0,0.0,0.0,0.0,0.000203709350898862,0.0,165.0,0.0,0.0,0.0,2.0,0.0,122.0,0.0,11.2405834197998,0.444444447755814,0.0,0.0,0.0,10.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,9.14285755157471,639.0,0.0,0.0,0.0,0.0,0.0,0.0,0.861717104911804,0.0,0.0,0.0,0.0,0.0,0.0,2.0,6.0,0.0,0.0,7.0,10.0,0.0,0.0,9.0,0.0,2.0,458.653198242188,0.0,8.0,0.0,429.878112792969,0.0,7.65685415267944,7.0,0.0
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.492799282073975,617.490844726562,5.3256983757019,8.99627590179443,0.0,0.0,504.780609130859,4.25315809249878,0.0,342.497833251953,0.0,3.15737056732178,0.0,0.0,0.0,1.0,2.15854430198669,5.0,0.0,1.62123441696167,6.71383762359619,0.28739070892334,0.713373184204102,4.15737056732178,0.0,0.377112537622452,0.75,0.165963649749756,0.0,0.402368932962418,0.401226162910461,0.0,1.39613628387451,1.0,0.0,2.90102982521057,0.0,0.70710676908493,2.00168609619141,4.45943164825439,0.0,0.0,1.39536130428314,0.99775218963623,0.0,0.27250462770462,0.0,0.133764311671257,48.0,0.0,0.267305880784988,0.0,0.0,-0.174462333321571,26.2999992370605,1.0,0.86186808347702,0.0612367428839207,0.0,1.07640624046326,0.0,-0.0104256104677916,0.0,0.0,0.0,0.0,1.26007962226868,0.0,-0.0094142397865653,0.0,168.0,0.0,0.0,0.0,1.0,0.0,118.0,0.0,6.40992593765259,0.428571432828903,0.0,0.0,0.102062076330185,9.09090900421143,5.14491653442383,0.0,0.0721687823534012,4.79289960861206,0.0,0.0,0.0,3.26530623435974,515.02001953125,0.0,0.0,1.0,0.0,0.102062076330185,0.0416666679084301,0.749621748924255,1.0,0.0,0.0,0.5,0.0,0.0,1.0,6.0,0.0,0.0,11.0,12.5489377975464,0.0,0.5,11.9962759017944,0.0,2.0,502.193420410156,0.0,15.1028366088867,0.0,531.114685058594,0.0,8.10444831848145,12.6604595184326,0.0
-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%2C1-3H3,2.12273550033569,1755.94458007812,8.98651313781738,22.6604595184326,3.0,0.288675129413605,1590.72741699219,8.62628173828125,0.433012694120407,1239.00732421875,0.0,6.20692682266235,0.144337564706802,,0.0,0.0,4.72275590896606,0.0,0.0,3.60732364654541,11.5126485824585,1.575115442276,2.41494607925415,6.32536029815674,0.0,1.60090887546539,0.833333313465118,1.56564116477966,1.5,1.60863292217255,1.37719345092773,0.25,4.59843301773071,0.0,0.0,5.56678056716919,0.25,2.39522385597229,2.95021891593933,5.24792766571045,0.0833333358168602,3.0,1.81040227413177,1.09535574913025,4.0,0.592442750930786,0.0,0.3103968501091,96.0,0.0,0.255403369665146,0.0,0.0,-0.105805061757565,26.2999992370605,1.0,3.11476063728333,-0.0223246999084949,0.0,3.9630823135376,0.0,0.0119964824989438,1.0,0.0,,2.0,4.35696125030518,0.0,-0.0798672437667847,0.0,784.0,0.0,0.0,,1.0,0.0,339.0,1.0,10.4966163635254,0.454545468091965,0.0,0.0,0.16666667163372,15.3900003433228,13.3479442596436,0.0,0.218443363904953,6.63520431518555,1.91039526462555,8.0,0.0,4.5,1102.02001953125,0.0,0.0,1.0,,0.0555555559694767,0.0526068583130836,0.892975091934204,0.0,0.0,,0.200000002980232,0.0,0.0,10.0,0.0,0.0,0.0,26.0,20.5489387512207,0.0,1.74020218849182,20.9962768554688,1.07456994056702,1.0,1156.4736328125,0.0,29.6604595184326,3.0,1308.97241210938,0.0,13.8804693222046,27.9925518035889,0.0
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.40824830532074,211.758987426758,3.77005553245544,4.66418409347534,2.0,0.0,157.102966308594,2.88962864875793,0.0,118.581977844238,0.0,1.38502776622772,0.0,0.0,0.0,0.0,0.80258584022522,3.0,0.0,0.433012694120407,5.43781709671021,0.0589255653321743,0.288675129413605,2.90403032302856,0.0,0.0416666679084301,1.0,0.0833333358168602,0.16666667163372,0.0,0.0294627826660872,0.0,2.24957680702209,1.0,0.0,1.6935967206955,0.0,0.894427180290222,0.80321615934372,4.0,0.0,0.0,0.360235095024109,0.173800349235535,0.0,0.101631566882133,0.0,0.0,28.0,0.0,0.270854264497757,0.0,0.0,-0.165358111262321,26.2999992370605,1.0,0.288675129413605,0.0505840703845024,0.0,0.20412415266037,0.0,-0.0157024636864662,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.00452743517234921,0.0,79.0,0.0,0.0,0.0,0.0,0.0,65.0,0.0,2.38110160827637,0.5,0.0,0.0,0.0,8.0,1.04004192352295,0.0,0.0,5.14285707473755,0.0,0.0,0.0,7.19999980926514,305.019989013672,0.0,0.0,1.0,0.0,0.0,0.0,0.726760506629944,0.0,0.0,0.0,0.5,0.0,0.0,0.0,2.0,0.0,0.0,5.0,9.54893779754639,0.0,0.0,7.99627590179443,0.0,1.0,246.400985717773,0.0,8.77074527740479,3.0,227.785949707031,0.0,6.40577745437622,5.66418409347534,0.0
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.760079681873322,570.9326171875,4.19837713241577,9.54790687561035,0.0,0.0,428.677185058594,3.87279200553894,0.16666667163372,149.743728637695,0.0,2.86036610603333,0.0,,0.0,0.0,1.81676292419434,0.0,0.0,1.33160018920898,5.26037120819092,0.40541335940361,0.504473328590393,2.75219416618347,0.0,0.383877635002136,0.666666686534882,0.318081676959991,0.0,0.0680413842201233,0.400603383779526,0.0,0.0,0.0,0.0,2.06947207450867,0.0166666675359011,0.0,1.17255759239197,4.16992521286011,0.0,0.0,0.662931144237518,0.397983610630035,3.0,0.118716478347778,0.0,0.00481125246733427,42.0,0.0,0.148981004953384,,,-0.0269017349928617,40.4599990844727,,1.47827804088593,-0.0489269830286503,0.0,1.55802857875824,0.0,-0.0059116818010807,0.0,0.0,,0.0,2.07593297958374,0.0,-0.0170445144176483,0.0,84.0,0.0,,,0.0,0.0,67.0,0.0,1.65096366405487,0.400000005960464,,0.0,0.0680413842201233,7.11111116409302,5.85380077362061,0.0,0.20412415266037,2.72222232818604,0.0,3.0,,1.70414197444916,124.029998779297,0.0,,,,0.0240562614053488,0.0487938113510609,0.574537873268127,0.0,0.333333343267441,,0.0,0.0,0.0,6.0,0.0,,0.0,10.0,18.2616920471191,0.0,1.65096366405487,11.6159210205078,0.0,0.0,423.152557373047,0.0,17.2318420410156,0.0,460.313079833984,0.0,6.85337114334106,16.006311416626,0.0
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.20412415266037,435.116180419922,3.9318516254425,3.33237051963806,0.0,0.0,312.362762451172,2.91228413581848,0.0,112.549018859863,0.0,2.30209517478943,0.0,,0.0,0.0,1.59538793563843,1.0,0.0,1.10517168045044,4.67120838165283,0.20412415266037,0.348461717367172,2.6724853515625,0.0,0.196418553590775,0.666666686534882,0.117851130664349,0.0,0.144337564706802,0.136082768440247,0.0,0.0,0.0,0.0,1.68972265720367,0.0,0.0,1.07852697372437,4.0,0.0,0.0,0.614093363285065,0.349584937095642,1.0,0.090721845626831,0.0,0.0261891391128302,34.0,,0.0295683071017265,,,-0.0122158136218786,26.0200004577637,,0.492799282073975,-0.00217621214687824,0.0,0.594861328601837,0.0,-0.000379743170924485,0.0,0.0,,0.0,0.492799282073975,0.0,-1.22295241453685e-05,1.0,64.0,0.0,,,0.0,,60.0,0.0,7.73231601715088,0.400000005960464,,0.0,0.102062076330185,6.125,3.96540641784668,0.0,0.0721687823534012,3.11111116409302,0.0,5.0,,1.79999995231628,233.009994506836,0.0,,,,0.0320750139653683,0.0226804614067078,0.80751895904541,0.0,0.0,,0.0,0.0,0.0,0.0,5.0,,0.0,7.0,8.35998821258545,0.0,0.0,8.16618537902832,0.0,0.0,371.371765136719,1.0,9.16618537902832,1.0,387.458221435547,,5.81999111175537,7.33237028121948,0.0
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.859116733074188,403.723968505859,3.55341792106628,4.0,4.0,0.0,307.47705078125,3.34715056419373,0.38490018248558,137.986129760742,0.0,2.10313367843628,0.0,0.0,0.0,0.0,0.769800364971161,0.0,0.0,0.0,6.17926454544067,1.02730774879456,0.0,3.23426651954651,0.0,1.11406552791595,1.0,0.752732992172241,1.88988161087036,0.0,0.536715269088745,0.0,0.0,0.0,0.0,2.9786262512207,0.172132596373558,6.60385465621948,1.36608517169952,4.0,0.0,0.0,0.769800364971161,0.0,0.0,0.0,0.0,0.0,32.0,0.0,0.0750840380787849,0.0,0.0,-0.0243248660117388,20.2299995422363,0.0,1.82136726379395,-0.011153245344758,0.0,1.53960072994232,0.0,-0.00209324085153639,0.0,0.0,0.0,0.0,0.962250471115112,0.0,2.9333579732338e-05,2.0,65.0,0.0,0.0,0.0,0.0,0.0,43.0,0.0,0.0,0.5,0.0,0.0,0.0,8.0,0.0,0.0,0.0,3.11111116409302,0.0,0.0,0.0,2.8125,473.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,0.96011608839035,3.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,8.0,8.77446937561035,0.0,2.38110160827637,7.33209180831909,0.0,0.0,355.050231933594,0.0,9.66418361663818,4.0,355.142730712891,0.0,6.73205089569092,9.32836818695068,0.0
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.40824830532074,122.448280334473,2.27005553245544,0.0,1.0,0.0,49.0043754577637,1.80209517478943,0.0,0.0,0.333333343267441,0.81649661064148,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.43915748596191,0.136082768440247,0.0,1.72718024253845,0.0,0.0,0.5,0.235702261328697,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.21298611164093,0.0,1.0,0.371785014867783,3.32192802429199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0633089244365692,0.0,0.0,-0.0145403733476996,52.0400009155273,0.0,0.40824830532074,-0.031295120716095,0.0,0.0,0.0,0.01418103184551,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,19.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,5.0,1.0,0.0,0.0,2.25,0.0,0.0,0.0,4.0,176.020004272461,0.0,0.0,0.0,0.0,0.0,0.0,0.782808423042297,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.0,5.71997594833374,0.0,0.0,4.33237028121948,0.0,0.0,159.586837768555,2.0,4.4985556602478,2.0,140.715438842773,0.0,4.28445720672607,2.52617335319519,0.0
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.936020135879517,1338.80822753906,6.11259078979492,30.0001106262207,2.0,0.0,1355.60241699219,5.19359254837036,0.349584937095642,862.436950683594,0.0,4.4988751411438,0.0,0.0,0.0,0.0,3.83826065063477,3.0,0.0,1.82857739925385,8.55698871612549,1.11489295959473,1.32906639575958,4.66882371902466,0.0,1.69744086265564,1.0,0.40968781709671,0.16666667163372,0.335167527198792,1.60666680335999,0.0,2.21041893959045,3.0,0.0,3.10049414634705,0.132246091961861,1.68686532974243,2.43959522247314,4.70043992996216,0.0,0.0,1.7643529176712,0.712603032588959,0.0,0.408052653074265,0.0,0.126180171966553,62.0,0.0,0.38701993227005,0.0,0.0,-0.213902652263641,72.7099990844727,2.0,2.53813362121582,0.154560446739197,0.0,4.45027303695679,0.0,-0.3128522336483,0.0,0.0,0.0,0.0,5.09907817840576,0.0,0.224781602621078,0.0,228.0,0.0,0.0,1.0,0.0,0.0,119.0,0.0,0.908560276031494,0.5,0.0,0.0,0.0453609228134155,11.0769233703613,4.30176639556885,0.0,0.200232788920403,4.48148155212402,0.0,0.0,0.0,2.08333325386047,469.049987792969,0.0,2.0,0.0,0.0,0.0176776703447104,0.0610843934118748,0.649264693260193,0.0,0.25,0.0,0.0,0.0,0.5,0.0,1.0,0.0,0.0,21.0,21.3966674804688,0.0,1.5,16.3310813903809,0.0,2.0,871.670166015625,0.0,25.0227737426758,4.0,989.142395019531,0.0,10.0080718994141,30.3364334106445,0.0
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.6910440325737,801.439819335938,4.73638200759888,22.2123985290527,0.0,0.0,652.943542480469,4.06383609771729,0.117851130664349,296.342407226562,0.0,3.13352584838867,0.0,,0.0,0.0,2.33458280563354,0.0,0.0,1.39430165290833,6.48543643951416,0.699150860309601,0.830066502094269,3.39630460739136,0.0,0.799457132816315,1.0,0.435978978872299,0.0,0.144337564706802,0.784205734729767,0.0,0.0,0.0,0.0,2.62732195854187,0.0545544736087322,0.0,1.65188837051392,4.32192802429199,0.0,0.0,1.0501184463501,0.530914962291718,3.0,0.253178983926773,0.0,0.02708875015378,46.0,0.0,0.191833645105362,0.0,,-0.0621572472155094,17.0699996948242,,1.40924251079559,0.00090843508951366,0.0,1.94750583171844,0.0,-0.0639977529644966,0.0,0.0,,1.0,2.06838130950928,0.0,0.0489208772778511,0.0,116.0,0.0,0.0,,1.0,0.0,84.0,0.0,2.7494592666626,0.5,0.0,0.0,0.0680413842201233,8.10000038146973,7.30836629867554,0.0,0.184195280075073,3.40828394889832,0.0,3.0,,1.99111115932465,106.029998779297,0.0,0.0,,,0.0240562614053488,0.0684433579444885,0.697455644607544,0.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,12.0,26.1999759674072,0.0,1.65096366405487,14.2355670928955,0.0,1.0,580.630432128906,0.0,21.1390419006348,0.0,639.647766113281,0.0,7.56047773361206,22.4228706359863,0.0
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.20412415266037,524.231994628906,4.93185186386108,6.49827718734741,0.0,0.0,417.516571044922,3.64626431465149,0.0,250.609970092773,0.0,2.69067072868347,0.0,0.0,0.0,0.0,1.96861410140991,3.0,0.0,1.51341998577118,5.8251485824585,0.20407934486866,0.637136876583099,3.43019580841064,0.0,0.244447663426399,0.75,0.117851130664349,0.0,0.348461717367172,0.206292510032654,0.0,0.0,0.0,0.0,2.18843364715576,0.0,0.0,1.34635782241821,4.32192802429199,0.0,0.0,0.829188704490662,0.491165786981583,1.0,0.185307294130325,0.0,0.082273855805397,42.0,0.0,0.163015842437744,0.0,0.0,-0.0769496932625771,33.1199989318848,0.0,0.433012694120407,0.00411953218281269,0.0,0.61237245798111,0.0,-0.00846162531524897,0.0,0.0,0.0,1.0,0.679412364959717,0.0,0.0116305164992809,0.0,133.0,0.0,0.0,0.0,0.0,0.0,107.0,0.0,8.45335292816162,0.428571432828903,1.0,0.0,0.102062076330185,8.10000038146973,4.19535875320435,0.0,0.0721687823534012,4.76033067703247,0.0,4.0,0.0,3.11111116409302,351.019989013672,0.0,0.0,0.0,0.0,0.0248451996594667,0.0175682101398706,0.736781418323517,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,1.0,0.0,9.0,11.1344566345215,0.0,0.0,10.6644620895386,0.0,2.0,446.057952880859,0.0,11.6644620895386,1.0,467.789184570312,0.0,7.23420429229736,9.66446208953857,0.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,24.6561908721924,1.41421353816986,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,2.97489356994629,0.0,0.0,1.60356748104095,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.909137308597565,0.0,0.0,0.0,2.58496260643005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.104592353105545,0.0,0.0,-0.0697282329201698,0.0,0.0,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.5,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0,0.0,2.0,0.0,0.0,0.617235898971558,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.0,0.0,5.90347480773926,0.0,0.0,91.8749542236328,0.0,8.71275329589844,0.0,64.7898406982422,0.0,2.70710682868958,0.0,0.0
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,440.308624267578,3.91421365737915,7.33957052230835,2.0,0.0,358.424713134766,2.41421365737915,0.0,264.519897460938,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.853553414344788,4.0,0.0,0.478553384542465,7.27791690826416,0.0,0.25,5.37831497192383,0.0,0.0,0.75,0.0,0.142857149243355,0.125,0.0,0.0,2.74635624885559,0.0,0.0,4.18154048919678,0.0,0.0,2.84077024459839,4.0,0.0,0.0,1.92668557167053,1.43566012382507,0.0,0.75,0.0,0.375,26.0,0.0,0.0553488358855247,0.0,0.0,-0.0290999952703714,50.5999984741211,0.0,0.0,-0.0148008465766907,0.0,0.0,0.0,0.029118612408638,0.0,0.0,0.0,0.0,0.0,0.0,-0.014318723231554,0.0,84.0,0.0,0.0,0.0,0.0,0.0,74.0,0.0,2.52506470680237,0.428571432828903,0.0,0.0,0.0,8.0,0.0,0.0,0.0,7.0,0.0,0.0,0.0,7.19999980926514,385.019989013672,0.0,0.0,0.0,0.0,0.0,0.0,0.670312464237213,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.0,20.2555065155029,0.0,0.0,13.6791410446167,0.0,0.0,556.8154296875,0.0,12.6791410446167,6.0,513.476379394531,0.0,6.24264049530029,11.1277532577515,0.0
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.20412415266037,307.840240478516,3.84606528282166,5.66418409347534,2.0,0.0,264.061218261719,2.4711971282959,0.0,148.105316162109,0.0,1.85162401199341,0.0,0.0,0.0,0.0,1.10517168045044,4.0,0.0,0.40824830532074,5.72285413742065,0.428031176328659,0.0,3.17912459373474,0.0,0.431720674037933,0.666666686534882,0.15811388194561,0.25,0.0,0.100000001490116,0.0,3.26598644256592,0.0,0.0,1.7504894733429,0.0,0.0,1.31065499782562,4.0,0.0,0.0,0.68125593662262,0.141421362757683,0.0,0.0,0.0,0.0,28.0,0.0,0.183996796607971,0.0,0.0,-0.0877182856202126,23.4699993133545,0.0,0.55258584022522,-0.0672216787934303,0.0,0.637136876583099,0.0,0.094958208501339,0.0,0.0,0.0,0.0,0.288675129413605,0.0,-0.0236931145191193,0.0,72.0,0.0,0.0,0.0,0.0,0.0,54.0,0.0,2.94168281555176,0.400000005960464,0.0,0.0,0.0,8.0,0.0,0.0,0.0,5.14285707473755,0.0,0.0,0.0,3.67346930503845,428.019989013672,0.0,1.0,0.0,0.0,0.0,0.0,0.636484026908875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,7.0,9.13445663452148,0.0,0.0,7.83064794540405,0.0,0.0,318.789672851562,0.0,7.83064794540405,6.0,307.36474609375,0.0,6.40577745437622,7.55346584320068,0.0
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.788675129413605,456.209167480469,4.69837713241577,8.07633781433105,0.0,0.0,352.305053710938,4.26396894454956,0.16666667163372,153.523284912109,0.0,3.00332260131836,0.0,,0.0,0.0,1.95252978801727,0.0,0.0,1.44913530349731,4.95107555389404,0.262696802616119,0.919957399368286,2.59910464286804,0.0,0.220364063978195,1.0,0.174797475337982,0.0,0.19245009124279,0.186119854450226,0.0,0.0,0.0,0.0,1.73352658748627,0.0124225998297334,0.0,1.03744471073151,4.32192802429199,0.0,0.0,0.562807023525238,0.335099339485168,2.0,0.103981830179691,0.0,0.0202860198915005,46.0,0.0,0.12105143815279,,,-0.0167280063033104,34.1399993896484,,1.44868838787079,-0.0118653699755669,0.0,1.40419375896454,0.0,0.000860255968291312,0.0,0.0,,0.0,1.49826681613922,0.0,-0.0374210327863693,0.0,120.0,0.0,0.0,,0.0,0.0,88.0,0.0,3.30192732810974,0.5,,0.0,0.0833333358168602,8.10000038146973,5.65685415267944,0.0,0.131445854902267,3.40828394889832,0.0,4.0,,2.28571438789368,106.040000915527,0.0,,,,0.0277777779847383,0.0229216124862432,0.616139352321625,0.0,0.5,,0.0,0.0,0.0,6.0,0.0,,0.0,11.0,13.4109706878662,0.0,0.333333343267441,11.8549022674561,0.0,0.0,338.637329101562,0.0,15.9345941543579,0.0,371.591827392578,0.0,7.56047773361206,13.8243083953857,0.0
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,1.56294882297516,1424.59582519531,9.02487754821777,25.8980331420898,0.0,0.0,1278.39721679688,8.4978551864624,0.0,1029.44421386719,0.0,5.77702951431274,0.0,0.0,0.0,0.0,5.39387178421021,7.0,0.0,3.32986688613892,10.4495258331299,0.796075522899628,2.39103484153748,6.06146907806396,0.0,1.12242066860199,1.0,0.586748540401459,0.0,1.06531405448914,1.01459801197052,0.0,0.0,4.0,0.0,4.61840295791626,0.0,0.0,2.9039888381958,5.24792766571045,0.0,0.0,2.15783953666687,1.25642240047455,0.0,0.727217972278595,0.0,0.359160959720612,94.0,0.0,0.753251075744629,0.0,0.0,-0.441086739301682,17.0699996948242,2.0,2.09341287612915,-0.143017560243607,0.100000001490116,3.94405841827393,0.0,0.321773022413254,0.0,0.872871577739716,0.0,0.0,4.2277512550354,0.0,0.0094056436792016,0.0,808.0,0.0,2.0,0.0,0.0,0.0,328.0,0.0,7.38071346282959,0.5,0.0,0.0,0.136082768440247,15.3900003433228,7.64750289916992,0.0,0.368390560150146,7.13580226898193,0.0,0.0,0.0,5.11999988555908,954.080017089844,0.0,2.0,0.0,0.0,0.0500000007450581,0.0781284347176552,0.789045810699463,0.0,0.814325273036957,0.0,0.0,0.0,0.25,0.0,1.0,2.0,0.0,24.0,23.5378284454346,0.0,1.19055080413818,22.9902210235596,0.0,4.0,983.791687011719,0.0,32.2040863037109,6.0,1103.51428222656,0.0,13.8280630111694,28.5945777893066,0.0
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,1.35512804985046,2228.96215820312,8.5753870010376,43.5173721313477,0.0,0.0,2238.13403320312,7.86127090454102,0.222222223877907,1931.59460449219,0.0,5.97948932647705,0.0,,0.0,0.0,4.81508874893188,0.0,0.0,3.88704609870911,12.3090763092041,1.6759979724884,2.23566174507141,6.99661874771118,0.0,2.2754955291748,1.0,1.08231937885284,0.0,1.73965048789978,2.61753058433533,0.0,0.0,0.0,0.0,5.95188140869141,0.162698417901993,0.0,3.71812534332275,5.16992521286011,0.0,0.0,2.65753102302551,1.81439125537872,4.0,0.97217833995819,0.0,0.754593133926392,90.0,0.0,0.148104220628738,,,-0.0611044876277447,0.0,,2.59419345855713,-0.0235431902110577,0.0,4.01762342453003,0.0,0.010689465329051,0.0,0.0,,2.0,5.39508724212646,0.0,0.0376931950449944,1.0,603.0,0.0,,,0.0,0.0,277.0,0.0,8.69190216064453,0.5,,0.0,0.16666667163372,14.4099721908569,17.8274536132812,0.0,0.262891709804535,6.43787002563477,0.0,8.0,,3.75,535.039978027344,0.0,,,,0.0555555559694767,0.095069095492363,0.650813460350037,2.0,0.0,,0.0,0.0,0.0,10.0,0.0,,0.0,26.0,48.8510131835938,0.0,5.31369256973267,26.8069496154785,0.0,0.0,1453.10961914062,0.0,45.4231796264648,1.0,1664.759765625,0.0,13.1209554672241,41.613899230957,0.0
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.40824830532074,607.423950195312,6.77005577087402,10.3320922851562,2.0,0.0,534.887145996094,5.01094913482666,0.0,480.387420654297,0.0,2.88502788543701,0.0,0.0,0.0,0.0,1.86324608325958,10.0,0.0,1.19251394271851,9.97931575775146,0.102062076330185,0.754846334457397,6.26478433609009,0.0,0.0721687823534012,1.0,0.144337564706802,0.0833333358168602,0.471256941556931,0.0510310381650925,0.0,3.91727495193481,1.0,0.0,4.280442237854,0.0,0.603022694587708,2.63239216804504,4.80735492706299,0.0,0.0,1.68460559844971,1.06619608402252,0.0,0.665526151657104,0.0,0.408098042011261,52.0,0.0,0.121041655540466,0.0,0.0,-0.0234891343861818,17.0699996948242,1.0,0.288675129413605,-0.0351925380527973,0.0,0.20412415266037,0.0,-0.00172985868994147,0.0,0.0,0.0,0.0,0.144337564706802,0.0,-0.000106062878330704,0.0,444.0,0.0,0.0,0.0,0.0,0.0,239.0,0.0,15.159595489502,0.5,0.0,0.0,0.0,14.0,2.20812511444092,0.0,0.0,11.0769233703613,0.0,0.0,0.0,13.0909090042114,1339.01000976562,0.0,0.0,0.0,0.0,0.0,0.0,0.892023622989655,0.0,0.0,0.0,0.0,0.0,0.0,1.0,10.0,0.0,0.0,11.0,14.7744693756104,0.0,0.0,13.3320922851562,0.0,0.0,645.704162597656,0.0,13.6641836166382,2.0,625.938781738281,0.0,10.6484184265137,11.3320922851562,0.0
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,151.069259643555,2.91421365737915,2.0,2.0,0.0,106.416702270508,1.70710682868958,0.0,62.8760070800781,0.0,0.95710676908493,0.0,0.0,0.0,0.0,0.5,4.0,0.0,0.25,4.8284273147583,0.0,0.0,2.91421365737915,0.0,0.0,0.666666686534882,0.0,0.200000002980232,0.0,0.0,0.0,3.61440801620483,0.0,0.0,1.70710682868958,0.0,0.0,0.95710676908493,3.58496260643005,0.0,0.0,0.5,0.25,0.0,0.0,0.0,0.0,18.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0,0.0,0.0,0.0,0.0,0.0,38.0,0.0,3.96540641784668,0.400000005960464,0.0,0.0,0.0,6.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,5.33333349227905,331.0,0.0,0.0,0.0,0.0,0.0,0.0,0.730972766876221,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,3.0,6.0,0.0,0.0,5.0,0.0,0.0,218.281509399414,0.0,4.0,2.0,191.182907104492,0.0,4.8284273147583,3.0,0.0
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.915848970413208,1222.47326660156,5.1258978843689,62.2741928100586,0.0,0.0,1119.44384765625,4.70683860778809,0.268245965242386,671.68310546875,0.0,3.40286374092102,0.0,,0.0,0.0,3.02167391777039,0.0,0.0,1.35738360881805,8.34497451782227,1.32344186306,0.740749597549438,4.47589302062988,0.0,2.47606730461121,0.666666686534882,0.770649373531342,0.0,0.235702261328697,2.02338099479675,0.0,0.0,0.0,0.0,3.84669518470764,0.187279552221298,0.0,2.3135392665863,4.45943164825439,0.0,0.0,2.02843022346497,0.621711075305939,3.0,0.324733823537827,0.0,0.0944911167025566,52.0,0.0,0.148241385817528,,,-0.061004500836134,0.0,,1.86414384841919,0.0393156111240387,0.0,3.48024153709412,0.0,-0.122636020183563,0.0,0.0,,1.0,3.38205671310425,0.0,0.0709536969661713,0.0,144.0,0.0,0.0,,0.0,0.0,83.0,0.0,2.38110160827637,0.400000005960464,,0.0,0.0680413842201233,9.09090900421143,5.3686580657959,0.0,0.175366476178169,3.59999990463257,0.0,3.0,,1.9753086566925,115.040000915527,0.0,,,,0.0240562614053488,0.0684433579444885,0.613915979862213,1.0,0.0,,0.0,0.0,0.0,5.0,0.0,,0.0,15.0,41.8510131835938,0.0,4.24264049530029,18.8069496154785,0.0,0.0,845.779113769531,0.0,34.4231796264648,1.0,945.657958984375,0.0,8.43072128295898,34.5173721313477,0.0
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.981125235557556,879.05810546875,6.52327442169189,22.164493560791,4.0,0.0,869.51220703125,5.36223173141479,0.288675129413605,706.517272949219,0.0,4.04669427871704,0.0,0.0,0.0,0.0,2.08585000038147,0.0,0.0,1.21754932403564,9.33009624481201,0.739745199680328,0.722775995731354,4.91400766372681,0.0,0.80246776342392,1.0,0.447005808353424,1.13008189201355,0.380336970090866,0.786946952342987,0.0,0.0,3.0,0.0,3.19255828857422,0.0706435441970825,3.5361020565033,1.8198299407959,4.80735492706299,0.0,0.0,0.94701474905014,0.480935782194138,0.0,0.123080663383007,0.0,0.0519884414970875,58.0,0.0,0.500825941562653,0.0,0.0,-0.35731640458107,99.7900009155273,1.0,2.22305798530579,0.0755857601761818,0.333333343267441,2.19790649414062,0.0,0.117517948150635,0.0,0.471404522657394,0.0,0.0,2.36686515808105,0.0,-0.0335905402898788,0.0,337.0,0.0,2.0,0.0,0.0,0.0,161.0,0.0,0.0,0.5,0.0,0.0,0.0,14.0,0.0,0.0,0.0,7.3125,0.0,0.0,0.0,5.48096895217896,494.070007324219,0.0,1.0,1.0,0.0,0.0,0.0,0.784280478954315,0.0,0.16666667163372,1.0,0.70710676908493,0.0,0.0,0.0,0.0,1.0,0.0,17.0,23.5311241149902,0.0,1.31037068367004,18.8864231109619,0.0,2.0,718.696838378906,0.0,23.3808555603027,0.0,746.991577148438,0.0,11.13782787323,27.8798160552979,0.0
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.814458549022675,1391.97839355469,7.2708568572998,22.3686027526855,0.0,0.0,1265.71984863281,6.27715873718262,0.19245009124279,917.398864746094,0.0,5.1974835395813,0.0,,0.0,0.0,3.85649681091309,0.0,0.0,3.06295156478882,9.43822479248047,0.828795671463013,1.70388090610504,5.26788663864136,0.0,0.838208794593811,0.800000011920929,0.545024514198303,0.0,0.989195704460144,0.957011818885803,0.0,0.0,1.0,0.0,3.99339318275452,0.0340206921100616,0.0,2.5588014125824,4.90689039230347,0.0,0.0,1.52933609485626,1.09436845779419,3.0,0.539863049983978,0.0,0.248016104102135,74.0,0.0,0.220968261361122,,,-0.0819059908390045,17.0699996948242,,1.94976723194122,-0.0102900052443147,0.0,2.63499188423157,0.0,-0.0587615855038166,0.0,0.0,,2.0,3.47251176834106,0.0,0.0786978155374527,0.0,378.0,0.0,0.0,,0.0,0.0,217.0,0.0,8.60926532745361,0.444444447755814,1.0,0.0,0.185395404696465,11.484375,12.6136083602905,0.0,0.190371423959732,5.36507940292358,0.0,8.0,,2.98224854469299,366.029998779297,0.0,0.0,,,0.0526229776442051,0.0808659642934799,0.764611124992371,0.0,0.0,,0.0,0.0,0.0,8.0,0.0,,0.0,20.0,59.3925476074219,0.0,2.70160007476807,22.317138671875,0.0,2.0,963.81689453125,0.0,33.3019065856934,0.0,1082.68444824219,0.0,10.6733617782593,32.9660911560059,0.0
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,1.80311250686646,1532.88305664062,4.98299884796143,3.99627590179443,3.0,0.246399641036987,1069.21020507812,5.51150321960449,1.51906180381775,112.637977600098,0.0,5.23045110702515,0.608571767807007,0.0,0.0,0.0,3.60421967506409,3.0,0.0,2.29124045372009,7.6069188117981,4.49470043182373,1.21065533161163,4.51640272140503,0.0,5.87306785583496,1.0,1.61079835891724,1.14471423625946,0.436886727809906,6.15604639053345,0.232725918292999,3.13824582099915,1.0,0.0,4.91669368743896,1.24199485778809,2.44948983192444,4.48276376724243,4.45943164825439,0.513396620750427,4.24264049530029,2.90146565437317,1.75514721870422,0.0,0.926817417144775,1.0,0.275253593921661,66.0,0.0,0.118140250444412,0.0,0.0,-0.0253007356077433,17.0699996948242,1.0,5.36296319961548,-0.0258152820169926,0.0,7.61985778808594,0.0,-0.00740462262183428,2.0,0.0,0.0,0.0,8.86732292175293,0.0,-0.000549483462236822,1.0,123.0,0.131094351410866,0.0,0.0,0.0,0.0,73.0,2.0,1.65096366405487,0.5,0.0,0.0,0.687165200710297,7.63888883590698,3.96540641784668,0.0,1.57670629024506,1.83673465251923,3.36738610267639,0.0,0.0,0.665972948074341,674.010009765625,0.123199820518494,0.0,0.0,0.0,0.600748062133789,1.23013472557068,0.600308060646057,1.0,0.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,19.0,11.7744693756104,0.0,0.5,12.3320922851562,2.82842707633972,0.0,759.186584472656,0.0,21.6641845703125,3.0,940.187744140625,0.0,8.27602100372314,20.3283672332764,0.0
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.288675129413605,344.347229003906,3.3938467502594,1.16618525981903,0.0,0.0,205.845489501953,2.74318218231201,0.0,34.5240516662598,0.0,1.89384686946869,0.0,,0.0,0.0,1.30671286582947,0.0,0.0,0.901047587394714,3.96410155296326,0.111111111938953,0.20412415266037,2.19935870170593,0.0,0.096225045621395,0.333333343267441,0.096225045621395,0.0,0.0,0.0740740746259689,0.0,0.0,0.0,0.0,1.41068363189697,0.0,0.0,0.799572467803955,3.80735492706299,0.0,0.0,0.453038930892944,0.256600111722946,1.0,0.0370370373129845,0.0,0.0,30.0,,0.0153829231858253,,,-0.00502963690087199,26.0200004577637,,0.40824830532074,-0.00247410940937698,0.0,0.433012694120407,0.0,-0.000180991701199673,0.0,0.0,,0.0,0.40824830532074,0.0,-6.7234004745842e-06,0.0,42.0,0.0,,,0.0,,45.0,0.0,6.08364343643188,0.25,,0.0,0.102062076330185,5.14285707473755,3.04182171821594,0.0,0.102062076330185,2.34375,0.0,5.0,,1.5,154.009994506836,0.0,,,,0.0320750139653683,0.0185185186564922,0.48710572719574,0.0,0.0,,0.0,0.0,0.0,6.0,0.0,,0.0,5.0,7.35998821258545,0.0,0.0,7.16618537902832,0.0,0.0,300.981719970703,1.0,8.33237075805664,0.0,311.011962890625,,5.11288404464722,5.33237028121948,0.0
\ No newline at end of file
+SMILES,C1SP2,ATSp1,khs.dsCH,ATSp2,MDEC-22,khs.sCl,MDEC-12,ECCEN,MDEC-23,ATSc1,C2SP2,ATSm1,ATSc2,TopoPSA,VPC-4,C2SP3,ATSp5,Kier2,VP-0,ATSc3,ATSm2,VPC-5,khs.aasC,VP-1,ATSc4,Kier3,ATSm4,khs.sssN,ATSm5,fragC
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,847.81689453125,0.0,948.015991210938,2.38110160827637,,3.06523776054382,119.0,6.5518536567688,0.015455124899745,4.0,13.3599882125854,-0.00742755923420191,26.0200004577637,1.39779186248779,0.0,890.813903808594,4.48148155212402,8.96410179138184,0.00429212581366301,13.1661853790283,1.62147402763367,3.0,4.91944360733032,-0.00341051910072565,2.47933888435364,19.6647415161133,0.0,16.8309268951416,868.010009765625
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,575.871765136719,0.0,650.17529296875,11.6786317825317,0.0,0.0,90.0,8.59655952453613,0.0,8.0,10.0,0.0,0.0,0.38490018248558,0.0,303.666290283203,2.93877553939819,5.61880207061768,0.0,11.0,0.5,0.0,3.40470051765442,0.0,1.38271605968475,12.0,0.0,6.0,271.0
+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,0.0,1788.92126464844,0.0,2118.89111328125,8.69190216064453,,0.0,301.0,12.3619976043701,0.276212781667709,10.0,59.3382377624512,-0.0928479954600334,20.2299995422363,3.2610764503479,0.0,2800.99780273438,6.01171875,13.7354831695557,-0.105688974261284,31.0907783508301,4.27517080307007,4.0,7.45107460021973,0.0800458118319511,3.27662110328674,64.6417007446289,0.0,60.6526908874512,520.059997558594
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,458.41357421875,0.0,421.990631103516,9.33325862884521,0.0,2.07099652290344,96.0,0.0,0.0292395427823067,0.0,52.2580909729004,-0.011964843608439,0.0,0.0,6.0,252.537536621094,8.0,7.91370868682861,-0.0024591232649982,13.6526756286621,0.0,0.0,5.09583711624146,-0.000189749858691357,8.0,11.6526756286621,0.0,10.6526756286621,553.010009765625
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,1.0,481.136322021484,1.0,542.975708007812,2.62074136734009,,0.0,108.0,7.48569059371948,0.254011958837509,5.0,15.4578638076782,-0.0572173036634922,71.4400024414062,0.446027129888535,0.0,384.719879150391,4.296875,5.92857313156128,0.0199058409780264,13.9373016357422,0.499379187822342,3.0,3.07477331161499,-0.0163180157542229,2.49307489395142,19.1552925109863,,17.0405712127686,157.050003051758
+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%29,2.0,1080.85302734375,0.0,1282.33203125,6.94562911987305,,1.63976919651031,210.0,7.5181999206543,0.415953427553177,5.0,20.0433826446533,-0.294875830411911,82.25,1.46950852870941,1.0,1560.09875488281,5.32544374465942,9.29096126556396,0.26962611079216,19.6610164642334,2.1247763633728,1.0,5.26710891723633,-0.326041221618652,2.29072308540344,35.3180313110352,,35.7520942687988,628.049987792969
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,1.0,500.467834472656,1.0,534.588684082031,6.63197565078735,,1.84057867527008,90.0,6.4474196434021,0.0568943209946156,6.0,10.7744693756104,-0.0203997883945704,20.2299995422363,0.342599391937256,1.0,300.1474609375,4.0,5.74817848205566,-4.73992258775979e-05,10.3320922851562,0.38172909617424,2.0,3.22100710868835,-0.0117712048813701,2.28571438789368,11.9962759017944,,7.66418409347534,310.010009765625
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,1.0,538.579895019531,1.0,590.96435546875,3.68599390983582,,1.34123075008392,126.0,7.9441785812378,0.343913793563843,5.0,14.3234071731567,-0.139459997415543,46.5299987792969,0.375342160463333,0.0,434.857788085938,4.88888883590698,6.78021812438965,-0.0706979557871819,13.3283681869507,0.423247992992401,3.0,3.68592405319214,0.0953141078352928,2.77777767181396,17.7670211791992,,12.9925518035889,352.029998779297
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,296.036651611328,0.0,306.966735839844,6.08364343643188,0.0,0.0,45.0,3.04182171821594,0.0754449218511581,0.0,7.77446889877319,-0.023737970739603,20.2299995422363,0.182574182748795,6.0,30.8566970825195,2.34375,4.56009769439697,-0.0129378978163004,7.33209180831909,0.193649172782898,0.0,3.0746955871582,-0.00100534723605961,1.5,5.66418409347534,0.0,1.33209192752838,319.010009765625
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,1.0,442.905914306641,1.0,476.026092529297,4.88359355926514,,0.0,77.0,6.59753942489624,0.162755757570267,5.0,17.4872226715088,-0.0641821697354317,17.0699996948242,0.368612706661224,0.0,154.834548950195,3.23966932296753,5.42889308929443,-0.011807625181973,11.2838296890259,0.305094510316849,2.0,2.91269135475159,0.00860602036118507,2.0,13.5676584243774,,6.61592149734497,124.019996643066
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,1181.72241210938,0.0,1296.48864746094,12.7378730773926,,0.0,212.0,7.16293048858643,0.00778403365984559,12.0,26.2555065155029,-7.53078056732193e-05,50.5999984741211,0.782525181770325,0.0,926.999145507812,5.77777767181396,8.89349842071533,-0.0047908453270793,24.4673233032227,0.973070681095123,2.0,6.00496053695679,-0.000177898575202562,3.59183669090271,28.3582820892334,0.0,20.0187110900879,443.019989013672
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,2.0,285.550262451172,0.0,294.057678222656,3.53277564048767,0.0,1.51967132091522,45.0,2.55577230453491,0.0790878608822823,2.0,7.35998821258545,-0.045289009809494,12.8900003433228,0.17076064646244,0.0,34.0589179992676,2.34375,4.25661468505859,0.00784213375300169,7.33237028121948,0.141621857881546,1.0,2.26041460037231,-0.00532555440440774,1.5,5.33237028121948,0.0,1.0,154.009994506836
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,414.335418701172,0.0,405.963470458984,3.96540641784668,1.0,1.3731781244278,-1179869184.0,2.14913988113403,0.130238905549049,0.0,127.711402893066,-0.101551689207554,0.0,1.11529469490051,3.0,74.2046737670898,3.92000007629395,8.10499858856201,0.0528423488140106,10.4502935409546,0.811570227146149,1.0,3.55177116394043,-0.0143275251612067,2.38016533851624,14.0213975906372,0.0,3.95173740386963,184.029998779297
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,410.590240478516,0.0,430.084625244141,8.36400413513184,,0.0,107.0,3.79983568191528,0.245297655463219,6.0,11.5489377975464,-0.0937759652733803,29.4599990844727,0.126679942011833,0.0,228.256210327148,4.76033067703247,5.65642690658569,-0.108415715396404,10.9962759017944,0.157617628574371,1.0,3.2197105884552,0.0994012281298637,3.11111116409302,10.4386529922485,,6.66418409347534,310.019989013672
+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%2C1-3H3,0.0,924.474060058594,0.0,914.166259765625,17.7129859924316,0.0,5.92270755767822,593.0,0.0,1.10208320617676,0.0,37.0716972351074,-0.837706208229065,82.2600021362305,0.290619105100632,6.0,933.927307128906,19.7530860900879,17.1354961395264,0.350542187690735,37.7298355102539,0.3820461332798,0.0,10.3153896331787,0.190811038017273,18.1728401184082,38.0450286865234,0.0,39.2871360778809,3446.080078125
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,1.0,544.865600585938,1.0,602.513793945312,2.7494592666626,,2.05947661399841,122.0,7.30836629867554,0.443446218967438,5.0,14.3234071731567,-0.215441599488258,35.5299987792969,0.462041944265366,0.0,447.932495117188,4.88888883590698,7.03414583206177,-0.00253133801743388,13.6604595184326,0.520306885242462,3.0,3.48715615272522,-0.116136096417904,2.49307489395142,18.3246440887451,,14.8773059844971,352.029998779297
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,708.911071777344,0.0,771.783020019531,0.0,6.0,0.0,34.0,0.0,0.292480915784836,0.0,54.2765197753906,-0.109680347144604,0.0,6.56038331985474,0.0,0.0,1.75,7.80336046218872,-0.146240457892418,18.7104244232178,2.47959184646606,0.0,3.65168023109436,0.109680347144604,2.22222232818604,78.4147796630859,0.0,0.0,7.05999994277954
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,254.938232421875,0.0,276.4599609375,0.0,0.0,0.0,55.0,0.0,0.504469215869904,0.0,16.7826461791992,-0.111231498420238,20.2299995422363,1.15130972862244,1.0,101.58854675293,2.55999994277954,5.53642177581787,-0.275249153375626,11.6592321395874,0.674115240573883,0.0,2.57668209075928,0.0797630771994591,1.99111115932465,27.04514503479,0.0,10.5413064956665,199.050003051758
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,1162.05151367188,0.0,1343.06982421875,0.5,,3.97268962860107,154.0,5.11154460906982,0.0542099289596081,3.0,16.7744693756104,-0.022729180753231,20.2299995422363,2.54504346847534,0.0,1646.66882324219,4.34911251068115,11.6019144058228,0.00218277052044868,16.3320922851562,3.04190325737,4.0,5.8783073425293,-0.00586500903591514,3.25,26.3283672332764,0.0,27.3246440887451,1360.01000976562
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,310.432037353516,0.0,331.359985351562,3.96540641784668,,0.0,54.0,4.29827976226807,0.121545106172562,6.0,9.54893779754639,-0.0249763056635857,40.4599990844727,0.206806227564812,0.0,60.4979057312012,2.51999998092651,4.20382833480835,-0.0598856881260872,8.66418361663818,0.16243277490139,2.0,2.27456378936768,0.0249763056635857,1.48760330677032,10.1028366088867,,2.66418385505676,140.020004272461
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,1.0,686.434875488281,0.0,769.510070800781,2.38110160827637,,0.0,83.0,5.3686580657959,0.155389010906219,5.0,27.559965133667,-0.0541837848722935,44.0800018310547,0.84531706571579,0.0,525.154418945312,3.59999990463257,6.94705104827881,0.0290083233267069,15.4017524719238,1.25614786148071,3.0,3.60151720046997,-0.127295270562172,1.9753086566925,27.7069778442383,0.0,35.3612976074219,146.039993286133
+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%2C9H2,2.0,1623.82202148438,0.0,1957.96643066406,7.91660976409912,0.0,0.0,512.0,21.7918262481689,0.666153132915497,10.0,29.6468143463135,-0.294239223003387,93.0599975585938,1.75835132598877,3.0,2482.31469726562,7.55264711380005,13.16273021698,0.161400079727173,30.6567363739014,2.39826345443726,4.0,8.03370666503906,-0.280518293380737,3.45303201675415,53.306022644043,0.0,48.4113464355469,1336.06005859375
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,1.0,1129.82739257812,0.0,1334.72595214844,4.25141477584839,2.0,1.99053585529327,292.0,8.66465663909912,0.428459763526917,5.0,35.7489128112793,-0.172083809971809,46.5299987792969,2.33361291885376,2.0,1248.18127441406,4.83555555343628,11.6253547668457,-0.156778424978256,24.2318420410156,2.13516902923584,2.0,6.3803915977478,0.15294186770916,3.32179927825928,31.4449653625488,0.0,28.8032245635986,783.049987792969
+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%29,2.0,478.036590576172,0.0,531.720031738281,2.38110160827637,0.0,0.0,112.0,5.24148273468018,0.504102468490601,5.0,15.4578638076782,-0.232951000332832,87.4899978637695,0.343054443597794,0.0,380.358093261719,4.296875,5.89018821716309,-0.17574118077755,13.660737991333,0.319667249917984,2.0,3.04669237136841,0.276300132274628,2.77777767181396,18.7084178924561,0.0,13.6567354202271,157.050003051758
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,761.106994628906,0.0,861.534057617188,12.4071960449219,,0.0,151.0,11.3998241424561,0.0548681356012821,10.0,13.7744693756104,-0.0177934914827347,20.2299995422363,0.491756230592728,0.0,706.953125,4.48148155212402,7.14336585998535,-0.00858548190444708,14.3320922851562,0.650328814983368,3.0,4.21164083480835,-0.00100874260533601,2.26843094825745,17.9962768554688,,13.9962759017944,420.010009765625
+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%2C1-5H3,0.0,808.315673828125,0.0,833.894470214844,3.32123494148254,0.0,6.7946605682373,263.0,4.36449432373047,0.763079643249512,0.0,21.4578647613525,-0.528468549251556,40.1599998474121,0.511507034301758,0.0,1034.62365722656,12.055401802063,12.4775476455688,0.049226138740778,20.1552925109863,0.735803067684174,0.0,6.82210254669189,0.381618171930313,9.60000038146973,23.5422325134277,1.0,27.649845123291,1810.05004882812
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,1.0,576.357177734375,1.0,627.252624511719,4.88359355926514,,2.58640933036804,113.0,8.04132747650146,0.13846130669117,4.0,11.7744693756104,-0.0564054474234581,17.0699996948242,0.787289381027222,0.0,365.826873779297,4.13265323638916,6.87234973907471,-0.0115168718621135,11.3320922851562,0.635294377803802,2.0,3.78912019729614,-0.00465531554073095,2.5,13.6641836166382,0.0,8.66418361663818,419.010009765625
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,1.0,337.836486816406,1.0,335.172180175781,0.333333343267441,0.0,2.62074136734009,52.0,2.82842707633972,0.130903840065002,0.0,8.77446937561035,-0.0452871806919575,17.0699996948242,1.01458752155304,1.0,115.820037841797,3.9375,5.84740591049194,-0.0154798505827785,7.33209180831909,0.697546303272247,0.0,3.17242455482483,-0.00441589532420039,2.8125,8.66418361663818,0.0,4.66418409347534,385.010009765625
+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%29,1.0,984.041931152344,0.0,1040.23107910156,14.6996955871582,,3.61924481391907,386.0,7.8262038230896,0.278708189725876,6.0,20.9089260101318,-0.146171599626541,41.8199996948242,0.319223135709763,6.0,1035.12072753906,10.7479343414307,12.0618238449097,-0.0354526564478874,20.3286457061768,0.432943671941757,2.0,7.1980767250061,0.0979612991213799,8.0,23.214204788208,,21.9928302764893,1594.03002929688
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,225.033569335938,0.0,189.21467590332,2.38110160827637,0.0,1.65096366405487,24.0,0.0,0.0292395427823067,0.0,48.2580909729004,-0.0119648426771164,0.0,0.0,2.0,32.4839515686035,4.0,5.08528137207031,-0.00245911232195795,9.6526756286621,0.0,0.0,3.09583687782288,-0.000189699014299549,4.0,7.65267562866211,0.0,6.65267562866211,149.009994506836
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,2.0,421.639038085938,1.0,403.521545410156,6.10058832168579,0.0,3.24871182441711,137.0,2.00414514541626,0.272670775651932,1.0,12.5489377975464,-0.184270486235619,26.2999992370605,0.0680413842201233,4.0,274.882537841797,8.10000038146973,7.13648748397827,0.0762014463543892,10.9962759017944,0.0481125228106976,0.0,4.10095357894897,-0.0233154874294996,7.90123462677002,10.3283681869507,0.0,7.66418409347534,566.02001953125
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,786.697631835938,0.0,882.97705078125,3.30192732810974,0.0,3.88832259178162,110.0,2.82842707633972,0.0502910949289799,0.0,12.7199764251709,-0.0120915835723281,52.0400009155273,2.30213809013367,4.0,555.290466308594,3.04709148406982,8.56047821044922,-0.0113337887451053,12.3323707580566,2.44797587394714,0.0,4.88962888717651,0.00287771923467517,2.77777767181396,15.664740562439,0.0,9.49855613708496,1024.02001953125
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,700.469360351562,0.0,785.176208496094,8.69190216064453,,0.0,240.0,12.3619976043701,0.244632333517075,12.0,18.7785568237305,-0.0863670408725739,9.22999954223633,0.370654821395874,0.0,596.886108398438,5.36507940292358,7.7829794883728,-0.0182252880185843,17.8277549743652,0.395798534154892,4.0,4.42894697189331,-0.019428139552474,3.5,21.6555080413818,0.0,13.8277540206909,366.029998779297
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,1.0,178.732498168945,1.0,157.791107177734,3.96540641784668,0.0,1.80720400810242,38.0,0.0,0.132066652178764,0.0,6.77446889877319,-0.0442661456763744,17.0699996948242,0.0,3.0,45.4917640686035,5.0,4.1069188117981,-0.0192883852869272,5.33209180831909,0.0,0.0,2.35105729103088,-0.00233783689327538,5.33333349227905,3.33209204673767,0.0,2.33209204673767,195.009994506836
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,569.604309082031,0.0,631.015258789062,2.44948983192444,,1.33748066425323,141.0,6.39105892181396,0.22432616353035,6.0,16.0433826446533,-0.058200765401125,69.3899993896484,0.454575330018997,0.0,511.282897949219,5.02422142028809,7.18846654891968,-0.0277833975851536,15.1034860610962,0.509370684623718,3.0,3.8153703212738,-0.072716124355793,3.0,20.0172805786133,,17.6532287597656,373.049987792969
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,636.993957519531,0.0,587.43359375,7.47342491149902,0.0,2.89807415008545,122.0,0.0,0.0553007423877716,0.0,22.2555065155029,-0.0339591838419437,50.5999984741211,0.0,4.0,381.743591308594,9.0,8.69213008880615,0.00485041877254844,15.6791410446167,0.0,0.0,6.68154048919678,0.0015949261141941,9.14285755157471,10.3395700454712,0.0,9.33957004547119,639.02001953125
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,167.500930786133,0.0,132.469711303711,1.0,0.0,1.41421353816986,14.0,0.0,0.0292397048324347,0.0,47.2580909729004,-0.0119639169424772,0.0,0.0,1.0,0.0,3.0,4.37817478179932,-0.00245509226806462,8.65267562866211,0.0,0.0,2.59583687782288,-0.00020084239076823,4.0,6.65267562866211,0.0,0.0,88.0100021362305
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,257.709838867188,0.0,257.709838867188,9.1254653930664,0.0,0.0,36.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,6.0,0.0,2.22222232818604,4.24264049530029,0.0,6.0,0.0,0.0,3.0,0.0,1.33333337306976,3.0,0.0,0.0,294.0
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,77.4922561645508,0.0,60.7300796508789,1.0,0.0,1.41421353816986,14.0,0.0,0.0985156670212746,0.0,4.35998821258545,-0.0160895828157663,23.7900009155273,0.0,1.0,0.0,3.0,2.65432047843933,-0.0282708369195461,3.16618514060974,0.0,0.0,1.28426694869995,-0.00489741191267967,4.0,1.16618525981903,0.0,0.0,52.0099983215332
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.0,354.185516357422,0.0,378.327575683594,2.38110160827637,1.0,0.0,54.0,2.94168281555176,0.174045920372009,3.0,16.8472099304199,-0.0772964432835579,33.1199989318848,0.342407494783401,0.0,69.1072845458984,2.51999998092651,4.76037120819092,-0.0458218418061733,10.6161994934082,0.256613433361053,2.0,2.47770094871521,0.0573931410908699,1.48760330677032,15.8872041702271,0.0,4.28382921218872,88.0299987792969
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,1.0,797.337768554688,0.0,874.696411132812,5.08756160736084,,4.86080026626587,153.0,8.1523790359497,0.196656435728073,4.0,15.1344566345215,-0.136885419487953,20.3099994659424,0.783032476902008,0.0,832.702331542969,5.77777767181396,9.07907676696777,0.0705021992325783,14.8306474685669,0.987431168556213,2.0,5.04576730728149,-0.0294865146279335,3.27272725105286,20.660737991333,1.0,17.660737991333,779.02001953125
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,208.438781738281,0.0,198.32487487793,0.0,0.0,0.0,24.0,0.0,0.168171614408493,0.0,6.77446889877319,-0.0867317318916321,9.22999954223633,0.61237245798111,0.0,0.0,1.63265311717987,4.90824842453003,-0.0128095149993896,5.66418409347534,0.20412415266037,0.0,2.11237239837646,0.0154554387554526,5.33333349227905,3.0,0.0,0.0,259.010009765625
+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-,0.0,764.685791015625,0.0,841.208984375,10.268575668335,,0.0,246.0,9.12838077545166,0.122532144188881,12.0,16.4944458007812,-0.0151886167004704,44.9500007629395,0.32486554980278,0.0,586.196228027344,5.91499996185303,8.03779315948486,-0.0406317636370659,17.024450302124,0.320605665445328,3.0,4.60287141799927,-0.00580787239596248,3.81096410751343,18.9936656951904,,12.3292036056519,466.029998779297
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,1.0,290.575775146484,0.0,268.065887451172,0.5,2.0,1.0,29.0,2.0,0.0975742936134338,0.0,21.4255065917969,-0.048042967915535,0.0,0.400891870260239,0.0,31.1350059509277,3.20000004768372,4.88910722732544,0.0221733059734106,8.90347480773926,0.227284327149391,0.0,2.66422772407532,-0.0470553115010262,3.0,11.8069496154785,0.0,8.71275329589844,91.0199966430664
+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%2C1-4H3,2.0,1081.07934570312,0.0,1187.5966796875,0.685006737709045,0.0,2.58456468582153,251.0,3.79021191596985,0.866661727428436,0.0,41.552734375,-0.566419005393982,138.259994506836,4.71259880065918,2.0,1433.15270996094,9.83364868164062,13.9392910003662,0.359758257865906,38.9669189453125,5.73584890365601,0.0,9.76392078399658,-0.214574784040451,7.37279987335205,46.610107421875,0.0,44.8924179077148,1027.08996582031
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,698.525695800781,0.0,849.596374511719,6.52912902832031,0.0,0.0,84.0,13.856406211853,0.0,0.0,10.0,0.0,0.0,1.41421353816986,6.0,195.138717651367,1.77777779102325,6.55204153060913,0.0,12.0,2.81649661064148,0.0,4.89897966384888,0.0,0.777777791023254,12.0,0.0,3.0,694.0
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,358.535797119141,0.0,341.387145996094,11.2405834197998,0.0,0.0,122.0,0.0,0.196927860379219,0.0,10.7199764251709,-0.032428715378046,47.5800018310547,0.0,6.0,212.838973999023,9.0,6.1370677947998,-0.0564901493489742,9.33237075805664,0.0,0.0,3.65432047843933,-0.00824443250894547,9.14285755157471,7.33237028121948,0.0,6.33237028121948,351.019989013672
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,671.4677734375,0.0,745.075927734375,1.65096366405487,,0.825481832027435,95.0,6.83080291748047,0.177293866872787,6.0,27.1999759674072,-0.0383771881461143,17.0699996948242,0.838507831096649,0.0,471.058563232422,3.59999990463257,7.40808582305908,-0.0222157519310713,15.2355670928955,1.12839567661285,3.0,3.82605147361755,-0.0529356710612774,2.21453285217285,24.4228706359863,0.0,27.164134979248,179.029998779297
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,240.251922607422,0.0,221.124282836914,2.38110160827637,0.0,2.62074136734009,47.0,1.65096366405487,0.121041655540466,1.0,7.77446889877319,-0.0234891343861818,17.0699996948242,0.102062076330185,3.0,89.5338745117188,4.16666650772095,5.02956867218018,-0.035192534327507,6.33209180831909,0.0721687823534012,0.0,2.76478433609009,-0.00172984669916332,6.0,4.33209180831909,0.0,3.33209204673767,282.010009765625
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,739.75537109375,0.0,814.43408203125,13.9952611923218,,0.0,174.0,8.07939052581787,0.0349450334906578,12.0,13.3599882125854,-0.0157572962343693,12.0299997329712,0.27578341960907,0.0,588.9658203125,5.02422142028809,7.27350282669067,-0.00495727034285665,14.3323707580566,0.359116762876511,2.0,4.32136726379395,0.00224458891898394,3.0,14.664740562439,0.0,10.3323707580566,469.010009765625
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,536.335998535156,0.0,590.284484863281,0.5,,2.38110160827637,76.0,5.11154460906982,0.0554654262959957,3.0,10.7744693756104,-0.0229606665670872,20.2299995422363,0.760794341564178,0.0,303.747253417969,2.93877553939819,6.6019139289856,0.00449051754549146,10.3320922851562,1.05508720874786,4.0,3.3783073425293,-0.0141614200547338,1.75,14.3283681869507,,7.33209180831909,394.010009765625
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,974.154479980469,0.0,1006.76617431641,2.70865225791931,0.0,3.74262523651123,180.0,0.0,0.323851048946381,0.0,39.5826110839844,-0.247291162610054,110.959999084473,3.29203581809998,0.0,950.176452636719,8.31999969482422,12.3679056167603,0.179173097014427,35.3139381408691,4.97582483291626,0.0,10.1785268783569,-0.112907931208611,7.03999996185303,35.5415649414062,0.0,32.2320251464844,842.059997558594
+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%2Fs1,0.0,794.780578613281,0.0,900.232055664062,12.4071960449219,0.0,0.0,151.0,11.3998241424561,0.0787063166499138,5.0,13.7744693756104,-0.021764824166894,20.2299995422363,0.791937947273254,5.0,736.548522949219,4.48148155212402,7.81709241867065,-0.0196638964116573,14.3320922851562,1.15334379673004,1.0,5.10738754272461,0.00064987363293767,2.26843094825745,17.9962768554688,0.0,13.9962759017944,744.010009765625
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,405.862365722656,0.0,402.781585693359,6.37712240219116,0.0,5.90777826309204,81.0,0.0,0.137965649366379,0.0,10.3599882125854,-0.134289294481277,3.24000000953674,0.237170830368996,0.0,309.803619384766,7.11111116409302,5.80058479309082,0.106705017387867,9.49855613708496,0.255516052246094,0.0,2.87536883354187,-0.0455887913703918,5.53086423873901,9.49855613708496,1.0,9.0,234.009994506836
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,178.663284301758,0.0,157.189636230469,1.65096366405487,0.0,1.31037068367004,38.0,0.0,0.158862069249153,0.0,7.13445711135864,-0.0632346495985985,32.2599983215332,0.0,0.0,49.2192535400391,5.0,4.0685338973999,-0.0640473663806915,5.66446256637573,0.0,0.0,2.2304413318634,0.0677055940032005,5.33333349227905,3.55346608161926,0.0,2.33209204673767,226.020004272461
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,230.989303588867,4.0,201.844818115234,3.96540641784668,0.0,3.61440801620483,38.0,0.0,0.00322314188815653,4.0,6.0,-0.0013001092011109,0.0,0.0,0.0,66.7220077514648,5.0,4.30940103530884,-4.49999570264481e-05,5.0,0.0,0.0,2.15470051765442,0.00037234285264276,5.33333349227905,3.0,0.0,2.0,195.0
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,909.141418457031,0.0,954.89501953125,0.0,0.0,0.0,74.0,0.0,0.0196872893720865,0.0,22.2555065155029,0.00226076738908887,50.5999984741211,3.37078642845154,0.0,544.869812011719,2.93877553939819,9.11999607086182,-0.0132690677419305,18.4673233032227,2.80898880958557,0.0,5.18359327316284,-0.00348744099028409,9.14285755157471,17.0187110900879,0.0,6.0,639.02001953125
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,1.0,1053.9765625,1.0,1191.32189941406,8.4110107421875,,0.0,274.0,13.8095893859863,0.312301576137543,11.0,33.9744453430176,-0.11192474514246,26.2999992370605,1.09406077861786,0.0,1025.44458007812,6.25,10.203085899353,-0.0392301380634308,22.8997497558594,1.00937259197235,5.0,5.62592029571533,-0.0194635111838579,3.72889423370361,40.5122566223145,0.0,25.4959201812744,404.040008544922
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0,582.018005371094,0.0,615.16796875,8.56995296478271,,2.05068492889404,129.0,7.17834424972534,0.0165861845016479,5.0,11.3599882125854,-0.00550848431885242,26.0200004577637,0.33052721619606,3.0,365.232666015625,4.79289960861206,7.00807189941406,-0.00387956527993083,11.1661853790283,0.35010626912117,2.0,4.17070245742798,-0.000308232178213075,3.26530623435974,11.3323707580566,,7.16618537902832,566.010009765625
+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%2C1-2H3,2.0,897.025817871094,0.0,980.922912597656,8.42936229705811,,2.84960174560547,249.0,10.5222234725952,0.562454223632812,5.0,21.0978755950928,-0.290809392929077,52.5999984741211,0.606017112731934,1.0,1121.29919433594,8.99173545837402,10.7184152603149,0.122864536941051,19.9925518035889,0.757164776325226,1.0,6.05789613723755,-0.390939861536026,5.68047332763672,26.3209190368652,,28.0904273986816,990.039978027344
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,2.0,734.391906738281,0.0,728.161254882812,10.4985466003418,0.0,3.47721409797668,380.0,5.6851863861084,0.536570012569427,0.0,21.0978755950928,-0.333994030952454,52.5999984741211,0.16666667163372,8.0,661.895568847656,13.4320983886719,11.7040605545044,0.121945731341839,18.9925518035889,0.176776692271233,0.0,7.01516723632812,-0.032109722495079,13.2871971130371,19.6567363739014,0.0,18.6567363739014,1543.0400390625
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,382.160522460938,1.0,367.763519287109,2.38110160827637,0.0,3.12012577056885,76.0,3.30192732810974,0.127675086259842,2.0,9.77446937561035,-0.0230213887989521,17.0699996948242,0.306186228990555,2.0,206.350921630859,4.83950614929199,6.3998122215271,-0.0375570096075535,8.33209228515625,0.203263133764267,0.0,3.2546010017395,-0.0143013447523117,8.0,6.33209180831909,0.0,5.33209180831909,412.010009765625
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,399.975402832031,0.0,363.579956054688,7.47342491149902,0.0,2.00414514541626,74.0,0.0,0.0292395427823067,0.0,51.2580909729004,-0.011964843608439,0.0,0.0,5.0,194.621551513672,7.0,7.20660161972046,-0.0024591232649982,12.6526756286621,0.0,0.0,4.59583711624146,-0.000189749858691357,7.19999980926514,10.6526756286621,0.0,9.6526756286621,428.010009765625
+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%2C1H3,0.0,844.865783691406,0.0,878.37109375,18.6067581176758,,2.26545667648315,317.0,7.14251279830933,0.0561558976769447,5.0,16.7744693756104,-0.0182656440883875,20.2299995422363,0.305482387542725,8.0,662.081115722656,9.0740737915039,10.4134693145752,-0.0116285877302289,16.3320922851562,0.330354064702988,2.0,6.6056342124939,-0.000778372399508953,7.05817174911499,16.6641845703125,0.0,12.3320922851562,1360.01000976562
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,1.0,499.414001464844,0.0,540.00927734375,3.96540641784668,,0.80820620059967,101.0,5.02304172515869,0.193338453769684,6.0,12.9089260101318,-0.0884026512503624,52.8199996948242,0.28908109664917,0.0,362.627777099609,4.13265323638916,6.15104198455811,-0.0306450296193361,11.9965543746948,0.329144209623337,2.0,3.22177743911743,0.0540235042572021,2.84444451332092,13.8821125030518,,10.494553565979,290.029998779297
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,1.0,191.229797363281,1.0,175.201019287109,1.0,0.0,1.63299322128296,31.0,1.41421353816986,0.132057368755341,0.0,6.77446889877319,-0.0442985966801643,17.0699996948242,0.235702261328697,1.0,38.0709648132324,3.20000004768372,4.27005577087402,-0.0193438325077295,5.33209180831909,0.096225045621395,0.0,2.20689940452576,-0.00210653175599873,5.33333349227905,3.33209204673767,0.0,2.66418385505676,195.009994506836
+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-,1.0,1235.34497070312,4.0,1390.98779296875,18.127649307251,,0.0,479.0,13.060170173645,0.496383905410767,9.0,23.6833953857422,-0.367459028959274,38.7700004577637,0.795466125011444,3.0,1232.630859375,8.0222225189209,11.9560508728027,0.152542471885681,25.1590156555176,1.01061379909515,3.0,7.36116933822632,-0.0262532401829958,4.48753452301025,29.6570148468018,1.0,23.1587371826172,1344.0400390625
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,1.0,595.540466308594,1.0,670.293884277344,1.14471423625946,,1.55976951122284,131.0,7.06555128097534,0.506510674953461,5.0,16.0978755950928,-0.212684229016304,55.7599983215332,0.56430584192276,0.0,591.192504882812,5.02422142028809,7.4040093421936,0.010284423828125,14.9925518035889,0.662814736366272,4.0,3.62742948532104,-0.296291530132294,2.47933888435364,22.3209190368652,,21.5328044891357,373.040008544922
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.0,344.152435302734,0.0,378.235931396484,2.38110160827637,0.0,0.0,76.0,2.94168281555176,0.2427788823843,0.0,13.0433835983276,-0.0477595590054989,78.9400024414062,0.251223921775818,3.0,187.234619140625,3.40828394889832,4.89018821716309,-0.119515009224415,11.9375801086426,0.252108752727509,2.0,2.49950957298279,0.0470188111066818,1.99111115932465,15.7086954116821,0.0,11.3755836486816,106.050003051758
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0,813.228393554688,0.0,893.828674316406,13.0774021148682,,0.0,229.0,10.4424104690552,0.163337916135788,11.0,16.1344566345215,-0.084105484187603,35.25,0.409280300140381,0.0,662.014221191406,5.91499996185303,8.3888578414917,-0.00287097902037203,16.8303699493408,0.462231695652008,3.0,4.86707878112793,-0.018313929438591,3.81096410751343,18.660737991333,,13.7159271240234,631.02001953125
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,607.655700683594,0.0,579.352478027344,13.4067392349243,0.0,4.15651702880859,216.0,0.0,0.0639917030930519,0.0,13.3599882125854,-0.0352888740599155,12.0299997329712,0.0,8.0,432.689544677734,12.0,9.5710678100586,-7.01408644090407e-05,12.3323707580566,0.0,0.0,6.12132024765015,0.00270004174672067,12.0,10.3323707580566,0.0,9.33237075805664,1365.01000976562
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,1.0,637.70361328125,1.0,651.527893066406,0.0,0.0,1.43721640110016,135.0,0.333333343267441,0.290997445583344,0.0,20.3966674804688,-0.213393092155457,79.4800033569336,1.82388865947723,0.0,389.864227294922,5.61224508285522,8.55198383331299,0.0626395270228386,16.0557765960693,1.03849744796753,0.0,4.66511678695679,0.0446662381291389,6.25,16.3555641174316,0.0,12.0512313842773,493.049987792969
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,354.655151367188,0.0,335.078582763672,5.67623996734619,0.0,3.20884418487549,87.0,1.91925978660583,0.121041655540466,1.0,9.77446937561035,-0.0234891343861818,17.0699996948242,0.102062076330185,5.0,193.842208862305,6.125,6.44378232955933,-0.0351925380527973,8.33209228515625,0.0721687823534012,0.0,3.76478433609009,-0.00172985868994147,8.0,6.33209180831909,0.0,5.33209180831909,504.010009765625
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,150.798736572266,0.0,150.494125366211,4.24264049530029,0.0,0.0,20.0,0.0,0.168022021651268,0.0,5.77446889877319,-0.0895852074027061,9.22999954223633,0.0,2.0,0.0,1.44000005722046,3.23667550086975,0.00557419145479798,5.66418409347534,0.0,0.0,2.0773503780365,0.0,0.639999985694885,0.0,0.0,0.0,149.009994506836
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,812.207763671875,0.0,775.087524414062,8.88671493530273,0.0,3.60309743881226,182.0,0.0,0.0531855337321758,0.0,24.2555065155029,-0.029333308339119,50.5999984741211,0.0,4.0,555.460754394531,11.0,10.1063442230225,0.00139558664523065,17.6791400909424,0.0,0.0,7.37831497192383,0.0023224176838994,11.1111106872559,15.6791410446167,0.0,11.3395700454712,957.02001953125
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,244.528839111328,0.0,227.976898193359,7.47342491149902,0.0,0.0,74.0,0.0,0.197031334042549,0.0,8.7199764251709,-0.0318293534219265,47.5800018310547,0.0,4.0,110.238548278809,7.0,4.72285413742065,-0.0521659031510353,7.33237028121948,0.0,0.0,2.65432047843933,0.00860859267413616,7.19999980926514,5.33237028121948,0.0,4.33237028121948,169.020004272461
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0,740.877014160156,0.0,814.04443359375,0.0,0.0,0.0,51.0,0.0,0.226065590977669,0.0,138.494247436523,-0.172798112034798,25.7800006866455,2.31833243370056,0.0,120.459175109863,2.08264470100403,8.62393379211426,0.0812896341085434,25.622766494751,2.97789216041565,0.0,4.88971424102783,-0.0416566878557205,1.25,86.3852996826172,0.0,88.5161819458008,113.050003051758
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0,757.068176269531,0.0,845.770385742188,8.69190216064453,,0.0,240.0,12.3619976043701,0.227745860815048,12.0,17.3234062194824,-0.081594318151474,49.689998626709,0.397308826446533,0.0,640.563598632812,5.36507940292358,7.92147779464722,-0.0167389214038849,17.3283672332764,0.416819870471954,4.0,4.49819612503052,-0.0170879382640123,3.5,20.6567363739014,0.0,13.3283681869507,466.029998779297
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,1.0,374.6103515625,1.0,405.678802490234,5.08567523956299,,0.0,67.0,5.67623996734619,0.196223646402359,5.0,10.5489377975464,-0.0632289424538612,37.2999992370605,0.279316931962967,0.0,142.357681274414,3.23966932296753,4.74221324920654,-0.00166911992710084,9.66418361663818,0.260628938674927,2.0,2.5753345489502,-0.0791966766119003,1.70414197444916,11.6604595184326,,6.77074480056763,153.020004272461
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,1.0,563.718017578125,1.0,617.113403320312,2.62074136734009,,0.0,80.0,7.48569059371948,0.211717575788498,5.0,54.8070297241211,-0.0657668933272362,37.2999992370605,0.625516712665558,0.0,294.087585449219,3.40828394889832,6.62882375717163,0.00831478927284479,16.3168601989746,0.689043164253235,3.0,3.46799850463867,-0.0708924755454063,1.99111115932465,24.9658107757568,,20.0760955810547,135.029998779297
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0,459.172515869141,0.0,467.463012695312,1.65096366405487,0.0,4.49915361404419,83.0,1.5,0.0844341218471527,0.0,10.7744693756104,-0.0301464945077896,20.2299995422363,0.793635547161102,2.0,276.602081298828,4.0,7.01612758636475,-0.0126842586323619,9.33209228515625,0.519319832324982,0.0,3.67878413200378,0.000686282524839044,5.53086423873901,9.66418361663818,0.0,6.33209180831909,535.010009765625
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0,349.810272216797,0.0,369.928619384766,3.30192732810974,,1.63299322128296,58.0,5.65685415267944,0.0563906729221344,5.0,8.77446937561035,-0.0184875503182411,20.2299995422363,0.278516381978989,0.0,75.1603927612305,2.51999998092651,4.75661468505859,-0.0115306871011853,8.33209228515625,0.219658941030502,2.0,2.54497408866882,-0.000449547660537064,1.79999995231628,7.66418409347534,,2.33209204673767,200.009994506836
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,1.0,421.653839111328,1.0,454.935119628906,5.08567523956299,,1.70639371871948,67.0,5.67623996734619,0.138233870267868,4.0,9.77446937561035,-0.0584898926317692,17.0699996948242,0.463579058647156,0.0,161.649627685547,3.23966932296753,5.29499959945679,-0.0137306666001678,9.33209228515625,0.431221038103104,2.0,2.85172772407532,0.0108015416190028,1.70414197444916,10.6641836166382,,5.99627590179443,217.009994506836
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,1.0,539.812255859375,0.0,587.377868652344,3.30192732810974,,0.894427180290222,113.0,7.06555128097534,0.305643141269684,5.0,20.2616920471191,-0.206847339868546,26.2999992370605,0.472263514995575,0.0,337.951782226562,4.13265323638916,6.75979089736938,0.0992873162031174,13.9480133056641,0.436471730470657,2.0,3.45481038093567,-0.0288956817239523,2.5,18.5639343261719,,11.2801055908203,214.029998779297
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,2.0,506.88427734375,0.0,537.266418457031,3.30192732810974,0.0,1.36611783504486,136.0,4.06965494155884,0.445106387138367,0.0,14.3234071731567,-0.265867084264755,35.5299987792969,0.459708988666534,3.0,347.950439453125,4.88888883590698,7.33762884140015,0.0227506589144468,13.6604595184326,0.387211829423904,0.0,4.14135074615479,0.107959978282452,3.515625,13.7670211791992,0.0,9.32836818695068,544.030029296875
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0,487.724243164062,0.0,563.487915039062,1.65096366405487,,0.0,126.0,5.85380077362061,0.381280779838562,5.0,21.1895275115967,-0.168750241398811,54.3699989318848,0.587254524230957,0.0,511.052795410156,4.24489784240723,6.57686805725098,0.113098442554474,17.350564956665,0.663491129875183,3.0,3.36734247207642,-0.028072252869606,2.99432897567749,25.981819152832,,27.8475952148438,142.070007324219
+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-1,1.0,400.765594482422,0.0,440.647491455078,3.96540641784668,,0.0,-1474836480.0,5.55315780639648,0.359296292066574,0.0,15.9871921539307,-0.113232351839542,60.3600006103516,0.19424507021904,5.0,226.817337036133,4.79289960861206,4.66486310958862,0.0085165724158287,10.9962759017944,0.171847939491272,2.0,2.50508117675781,-0.186019986867905,2.84444451332092,14.3246440887451,,11.2093982696533,115.040000915527
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,364.503234863281,0.0,339.024841308594,0.5,0.0,0.0,29.0,2.0,0.159825444221497,0.0,93.2906494140625,-0.0318429954349995,20.2299995422363,1.36700749397278,1.0,33.2800483703613,3.20000004768372,6.36669921875,-0.0662257596850395,16.6374435424805,0.497954994440079,0.0,3.65534782409668,-0.0101871890947223,3.0,61.1048355102539,0.0,8.86197566986084,91.0299987792969
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,522.301208496094,0.0,541.497863769531,0.0,5.0,0.0,29.0,0.0,0.249357908964157,0.0,45.5637664794922,-0.0902454033493996,0.0,3.78763914108276,0.0,0.0,1.85185182094574,6.74681758880615,-0.121731474995613,15.7586870193481,0.954395353794098,0.0,3.29882264137268,0.0872979238629341,2.66666674613953,52.2765197753906,0.0,0.0,7.05000019073486
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0,420.4736328125,0.0,446.806182861328,4.88359355926514,,1.85053586959839,77.0,6.59753942489624,0.056159932166338,5.0,9.77446937561035,-0.0182580482214689,20.2299995422363,0.340000182390213,1.0,163.543014526367,3.23966932296753,5.46372127532959,-0.0116461254656315,9.33209228515625,0.311286211013794,2.0,3.1056342124939,-0.000771599356085062,2.0,9.66418361663818,,4.33209180831909,289.010009765625
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0,626.8232421875,0.0,718.60205078125,8.73702907562256,0.0,0.0,99.0,10.127366065979,0.0548681356012821,8.0,11.7744693756104,-0.0177934989333153,20.2299995422363,0.491756230592728,0.0,431.436798095703,3.1640625,5.98866558074951,-0.00858565140515566,12.3320922851562,0.650328814983368,1.0,3.54497408866882,-0.0010085750836879,1.451247215271,15.9962759017944,0.0,9.99627590179443,290.010009765625
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,1.0,128.36474609375,1.0,108.484382629395,2.38110160827637,0.0,1.65096366405487,24.0,0.0,0.10608883947134,1.0,5.35998821258545,-0.0167555343359709,23.7900009155273,0.0,1.0,16.8470191955566,4.0,2.93877744674683,-0.0390853472054005,4.16618537902832,0.0,0.0,1.39365673065186,0.00180173292756081,4.0,2.16618514060974,0.0,1.16618525981903,61.0099983215332
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.0,440.087921142578,0.0,492.637237548828,4.94145393371582,,0.0,112.0,6.26120090484619,0.358319878578186,4.0,16.8661212921143,-0.201477602124214,23.7900009155273,0.435035198926926,0.0,325.811096191406,3.80622839927673,5.89050817489624,0.044655941426754,13.9115409851074,0.417628526687622,2.0,3.11192059516907,0.0289988331496716,2.77777767181396,18.8230819702148,,14.8230810165405,124.040000915527
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,520.869018554688,0.0,590.211669921875,1.65096366405487,,1.14471423625946,123.0,5.85380077362061,0.115718580782413,5.0,16.8178520202637,0.00488941185176373,68.2799987792969,0.642356038093567,0.0,442.694610595703,4.48148155212402,6.75947093963623,-0.00726375402882695,15.5462341308594,0.643627762794495,3.0,3.41554427146912,-0.00685753207653761,2.72108840942383,21.4876613616943,,18.0132789611816,205.059997558594
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,1.0,597.243713378906,0.0,648.301635742188,3.53277564048767,,0.0,80.0,6.4474196434021,0.113161109387875,5.0,54.3925476074219,-0.0592368766665459,44.0800018310547,0.585909008979797,0.0,346.881408691406,3.40828394889832,6.72057580947876,0.0120586138218641,16.1509532928467,0.657456278800964,2.0,3.52695441246033,0.00657617952674627,2.28571438789368,23.3019046783447,,19.3019046783447,166.029998779297
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,1.0,665.404541015625,0.0,753.2607421875,1.65096366405487,,0.646330416202545,144.0,6.83080291748047,0.369688898324966,5.0,25.170618057251,-0.185617685317993,60.439998626709,0.659362733364105,0.0,703.240417480469,5.18559551239014,7.94615077972412,0.13026137650013,18.2211303710938,0.765138983726501,3.0,3.96023225784302,-0.121132485568523,2.99432897567749,27.3908576965332,,26.9880466461182,218.059997558594
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,775.592712402344,0.0,823.873962402344,14.3451738357544,0.0,0.0,220.0,0.0,0.251008808612823,0.0,15.4399518966675,-0.135843008756638,58.5200004577637,0.670820415019989,2.0,665.654907226562,7.3125,9.12019538879395,-0.06846883893013,15.3294820785522,0.832455515861511,0.0,5.71386337280273,0.0499100051820278,4.88888883590698,16.0247287750244,2.0,13.0523462295532,1262.0400390625
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,2.0,513.386962890625,0.0,508.504150390625,5.00828838348389,0.0,2.66155052185059,216.0,4.55118703842163,0.536981642246246,0.0,17.0978755950928,-0.333402872085571,52.5999984741211,0.16666667163372,4.0,435.421325683594,9.55102062225342,8.87563419342041,0.119543395936489,14.9925518035889,0.201184466481209,0.0,5.01516723632812,-0.0290765035897493,9.37278079986572,14.9925518035889,0.0,13.9925518035889,779.039978027344
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0,505.498382568359,0.0,550.802978515625,1.65096366405487,,0.0,67.0,5.85380077362061,0.114974081516266,6.0,25.1999759674072,-0.022205026820302,20.2299995422363,0.600843489170074,0.0,180.296020507812,2.72222232818604,5.94705104827881,-0.0325732119381428,13.2355670928955,0.642969727516174,3.0,3.09553408622742,-0.00457754777744412,1.70414197444916,21.4031200408936,,15.9483203887939,97.0299987792969
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,416.158935546875,0.0,491.715637207031,3.14734530448914,0.0,0.0,54.0,8.2033634185791,0.0752639174461365,0.0,8.77446937561035,-0.0240267813205719,20.2299995422363,0.9964320063591,5.0,34.421516418457,1.4911242723465,5.00769138336182,-0.011879407800734,9.33209228515625,1.44535183906555,0.0,3.54102206230164,-0.0016848286613822,0.622837364673615,5.99627590179443,0.0,1.33209192752838,385.010009765625
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,497.759918212891,0.0,512.032104492188,1.0,0.0,2.30940103530884,72.0,1.63299322128296,0.182133629918098,0.0,11.1344566345215,-0.0790947452187538,23.4699993133545,1.15946340560913,2.0,375.974487304688,4.76033067703247,7.4633412361145,-0.0810563489794731,9.83064746856689,1.6075963973999,0.0,3.95825433731079,0.094440884888172,3.70247936248779,11.5534658432007,1.0,10.6641836166382,694.02001953125
+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,0.0,1182.35034179688,0.0,1358.77526855469,19.704891204834,,0.0,304.0,17.0738658905029,0.0749742612242699,15.0,18.3599872589111,-0.0335966683924198,12.8900003433228,0.651367247104645,0.0,1408.36169433594,6.43787002563477,9.95276737213135,-0.00958143826574087,20.3323707580566,0.853179216384888,4.0,6.01259756088257,0.00394858559593558,3.32179927825928,25.8309268951416,0.0,21.6647415161133,783.010009765625
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,744.970886230469,0.0,750.739501953125,2.70865225791931,0.0,3.74262523651123,180.0,0.0,0.444515347480774,0.0,34.2293281555176,-0.403440684080124,95.9400024414062,0.742693245410919,0.0,720.290954589844,8.31999969482422,10.8809242248535,0.353955000638962,31.8642425537109,1.14154875278473,0.0,7.44073677062988,-0.172457680106163,7.03999996185303,31.5284862518311,0.0,28.2189464569092,842.059997558594
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,239.745712280273,0.0,225.758651733398,0.0,0.0,0.0,24.0,0.0,0.0269859880208969,0.0,6.35998821258545,-0.0086546540260315,26.0200004577637,0.910683631896973,1.0,0.0,2.22222232818604,4.73205089569092,-0.00449029682204127,5.16618537902832,0.0,0.0,2.39871740341187,-0.000348042667610571,3.0,4.33237028121948,0.0,0.0,294.010009765625
+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%2C1-2H3,2.0,1005.46380615234,0.0,1093.39733886719,10.3424243927002,,3.55308365821838,370.0,11.9466505050659,0.545336365699768,4.0,23.0978755950928,-0.363818198442459,52.5999984741211,0.505391359329224,4.0,1276.85510253906,10.6875,12.1850347518921,0.193818584084511,21.9925518035889,0.659422278404236,2.0,7.13541078567505,-0.032525472342968,6.54934597015381,29.9851036071777,0.0,31.3134708404541,1384.0400390625
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,469.146789550781,0.0,497.826446533203,6.08364343643188,,2.68246150016785,69.0,4.74510288238525,0.00105927919503301,5.0,9.0,-0.000127162595163099,0.0,0.636894524097443,0.0,221.348648071289,3.23966932296753,5.96410179138184,-0.000321628234814852,9.0,0.51089733839035,1.0,3.35405921936035,-7.63912903494202e-05,2.0,9.0,,5.0,369.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,991.575927734375,0.0,1146.26867675781,0.0,,0.0,102.0,0.0,0.226349651813507,6.0,51.3382377624512,-0.00179769203532487,20.2299995422363,2.30384564399719,0.0,752.326538085938,3.3950617313385,9.11668109893799,-0.111216224730015,22.0907783508301,2.87501883506775,6.0,4.55834054946899,-0.0553342513740063,1.5625,77.8965454101562,,58.8057632446289,37.060001373291
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,305.032531738281,0.0,274.638977050781,2.38110160827637,1.0,2.0800838470459,-884901888.0,0.0,0.140168607234955,0.0,23.7854957580566,-0.0810559466481209,3.24000000953674,0.223606795072556,1.0,115.966453552246,7.0,6.92717218399048,0.0127998143434525,8.45029354095459,0.15811388194561,0.0,3.01243877410889,-0.0405138731002808,11.25,6.11792278289795,1.0,5.44227266311646,305.029998779297
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,2.0,754.697692871094,0.0,863.143127441406,1.65096366405487,,1.34164083003998,221.0,8.09800910949707,0.62351667881012,4.0,22.0068016052246,-0.378775507211685,86.7399978637695,0.70336240530014,0.0,967.086853027344,6.80529308319092,9.12875461578369,0.235454678535461,20.2656688690186,0.81500232219696,3.0,4.45978212356567,-0.119339421391487,3.72889423370361,31.1478443145752,0.0,30.0885906219482,404.070007324219
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.0,418.745025634766,0.0,445.874176025391,2.38110160827637,0.0,0.0,54.0,2.94168281555176,0.161398991942406,3.0,52.3925476074219,-0.0698763430118561,33.1199989318848,0.544652760028839,0.0,80.9054412841797,2.51999998092651,5.59043884277344,-0.0459087863564491,14.3171377182007,0.404314607381821,2.0,2.89273476600647,0.055652778595686,1.48760330677032,28.2190704345703,0.0,7.9847674369812,88.0299987792969
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,1.0,126.468162536621,1.0,107.010704040527,2.38110160827637,0.0,1.65096366405487,24.0,0.0,0.132066667079926,0.0,5.77446889877319,-0.0442660227417946,17.0699996948242,0.0,2.0,16.088550567627,4.0,3.3998122215271,-0.0192874670028687,4.33209180831909,0.0,0.0,1.85105729103088,-0.0023360603954643,4.0,2.33209204673767,0.0,1.33209192752838,124.01000213623
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.0,1006.36181640625,0.0,1163.3671875,1.65096366405487,,0.0,107.0,6.4474196434021,0.104978561401367,6.0,31.3282470703125,-0.0729134604334831,79.9300003051758,1.28032231330872,0.0,667.251220703125,2.80276823043823,8.00967979431152,0.0307510402053595,19.2934627532959,1.85782849788666,3.0,4.93773174285889,-0.022639213129878,1.451247215271,23.9149856567383,0.0,17.5695514678955,214.039993286133
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0,858.806213378906,0.0,975.056274414062,0.0,,0.0,89.0,3.04182171821594,0.139836192131042,6.0,42.2110023498535,-0.0080687515437603,26.0200004577637,1.72480487823486,0.0,541.991394042969,3.1640625,8.19027423858643,-0.0597498714923859,18.9731349945068,1.86332905292511,5.0,4.13381242752075,-0.029264448210597,1.60000002384186,53.2563209533691,0.0,37.2831878662109,86.0500030517578
+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-1,0.0,864.517761230469,0.0,1031.89477539062,4.50879764556885,0.0,0.0,1640261632.0,10.5838384628296,0.315698623657227,0.0,28.8050441741943,0.013379342854023,114.699996948242,0.700938820838928,8.0,1168.08032226562,9.1065092086792,8.91417217254639,-0.0538613796234131,20.8783264160156,0.897090971469879,3.0,4.33221101760864,-0.0804107561707497,4.4963264465332,34.0374031066895,0.0,34.0570487976074,349.100006103516
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,811.104614257812,0.0,999.517272949219,6.52912902832031,0.0,0.0,91.0,10.3923044204712,0.0250725504010916,0.0,11.3599882125854,-0.00619121035560966,26.0200004577637,1.81947922706604,6.0,374.199279785156,1.83673465251923,7.05204153060913,-0.00590305589139462,13.1661853790283,3.80547738075256,0.0,5.02357006072998,-0.000406366802053526,0.87791496515274,15.498556137085,0.0,6.4985556602478,790.010009765625
+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%2Fs1,1.0,1961.06262207031,2.0,2405.86889648438,9.12534141540527,0.0,7.41192483901978,354.0,16.7050762176514,0.194334834814072,2.0,23.5489387512207,-0.09685567766428,37.2999992370605,4.8248929977417,6.0,3375.8896484375,5.81717443466187,14.4848537445068,0.0181352011859417,24.6641845703125,7.69778823852539,0.0,8.92723751068115,-0.00550732528790832,2.60631012916565,46.9925537109375,0.0,41.9925537109375,2454.02001953125
+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,0.0,1028.39196777344,0.0,1187.21118164062,16.6514511108398,,2.67182993888855,203.0,9.06131935119629,0.091385506093502,10.0,16.7744693756104,-0.0436969622969627,20.2299995422363,0.936822950839996,0.0,1304.64587402344,5.55765581130981,8.79806613922119,-0.00435632048174739,17.3320922851562,1.21835017204285,2.0,5.08364915847778,0.0021397341042757,2.6514048576355,26.6604595184326,0.0,23.3283672332764,601.010009765625
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.0,349.284240722656,0.0,370.818786621094,2.38110160827637,1.0,0.0,54.0,3.30192732810974,0.159899801015854,3.0,16.8472099304199,-0.115299142897129,33.1199989318848,0.219908773899078,0.0,97.0791244506836,2.51999998092651,4.76037120819092,0.0677288994193077,10.6161994934082,0.25135412812233,2.0,2.4817841053009,-0.0390674099326134,1.79999995231628,11.7338438034058,0.0,8.2158145904541,88.0299987792969
+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%2C1-5H3,2.0,1001.29431152344,0.0,1111.78576660156,0.646330416202545,0.0,3.25366878509521,266.0,3.08086538314819,0.543546617031097,2.0,33.8215484619141,-0.45906063914299,95.370002746582,1.90711963176727,0.0,1386.63256835938,7.69526624679565,13.7544717788696,0.413914769887924,33.8517189025879,2.66581845283508,3.0,8.89717674255371,-0.362432897090912,5.47919130325317,41.4071273803711,0.0,41.7638168334961,1258.06994628906
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,392.244659423828,0.0,412.980255126953,3.30192732810974,,3.26598644256592,58.0,5.65685415267944,0.00292761926539242,4.0,8.0,-0.00091627036454156,0.0,0.38490018248558,0.0,89.550033569336,2.51999998092651,5.30940103530884,-0.00011880823149113,8.0,0.303561210632324,2.0,2.82136726379395,-2.99999337585177e-05,1.79999995231628,7.0,,2.0,268.0
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,3.0,304.821563720703,1.0,321.233123779297,4.94145393371582,0.0,0.0,60.0,3.49413561820984,0.219635352492332,2.0,9.13445663452148,-0.0921366959810257,29.9599990844727,0.137872412800789,0.0,80.5889587402344,3.11111116409302,4.24221324920654,0.000681488832924515,8.66446208953857,0.122014082968235,1.0,2.28479218482971,-0.0765260607004166,1.79999995231628,7.99655437469482,0.0,3.88555788993835,113.019996643066
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,397.029541015625,0.0,376.363250732422,5.67623996734619,0.0,3.20884418487549,87.0,1.91925978660583,0.0270459596067667,0.0,9.35998821258545,-0.008552186191082,26.0200004577637,0.16666667163372,6.0,218.594940185547,6.125,6.69023466110229,-0.00479573383927345,8.16618537902832,0.117851130664349,0.0,4.026038646698,-0.000169157283380628,8.0,6.16618537902832,0.0,5.16618537902832,657.010009765625
+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%2Fs1,1.0,1958.99682617188,1.0,2400.87768554688,9.12534141540527,0.0,7.41192483901978,354.0,16.7050762176514,0.196543991565704,1.0,23.5489387512207,-0.0988880395889282,37.2999992370605,4.80327558517456,7.0,3376.17309570312,5.81717443466187,14.537260055542,0.0151889445260167,24.6641845703125,7.94043684005737,0.0,8.8904914855957,-0.00609705271199346,2.60631012916565,46.9925537109375,0.0,41.9925537109375,2454.02001953125
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,1.0,538.637634277344,0.0,562.342590332031,8.07365989685059,0.0,1.9876092672348,166.0,5.1481785774231,0.2642782330513,0.0,13.5489377975464,-0.152339711785316,26.2999992370605,0.301279574632645,8.0,370.085113525391,5.61224508285522,7.84359455108643,0.0612950883805752,12.9962759017944,0.404799103736877,0.0,5.02110719680786,-0.0332842506468296,4.0,10.9962759017944,0.0,8.66418361663818,768.02001953125
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,1.0,751.80029296875,1.0,828.0185546875,4.88359355926514,,5.65763330459595,126.0,6.59753942489624,0.000915230135433376,5.0,12.0,-6.11804280197248e-05,0.0,1.39140295982361,0.0,574.133850097656,3.80622839927673,8.09385776519775,-0.000313612486934289,12.0,1.3194385766983,2.0,4.26829051971436,-7.96215899754316e-05,2.77777767181396,15.0,0.0,10.0,652.0
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,1.0,716.533081054688,1.0,783.171875,7.58572816848755,,3.85049629211426,153.0,7.48614168167114,0.215062648057938,5.0,14.1344566345215,-0.0999526754021645,20.3099994659424,0.694576621055603,0.0,641.571044921875,5.671875,8.15642642974854,-0.0127471759915352,13.8306474685669,0.872533082962036,2.0,4.61602067947388,0.0100571168586612,3.0,17.9965553283691,,13.8303689956665,628.02001953125
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,792.205749511719,0.0,884.969421386719,1.5,,0.0,99.0,6.60385465621948,0.246697813272476,0.0,98.6506423950195,-0.02916538156569,44.0200004577637,1.22522139549255,5.0,511.976257324219,3.59999990463257,8.47704982757568,-0.0739815384149551,22.8036289215088,1.95103788375854,4.0,4.31587505340576,0.0212206728756428,1.9753086566925,54.3312072753906,,75.5332565307617,86.0400009155273
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0,367.964691162109,0.0,393.156127929688,3.53277564048767,,1.09204828739166,71.0,5.11154460906982,0.249281093478203,0.0,10.5489377975464,-0.111612625420094,29.4599990844727,0.221646726131439,6.0,163.389038085938,3.23966932296753,5.16486310958862,-0.0094042494893074,9.99627590179443,0.233575955033302,2.0,2.65734648704529,-0.0589460916817188,2.0,10.3283681869507,,6.43865299224854,217.020004272461
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0,1158.73913574219,0.0,1340.94848632812,6.77558326721191,,1.78772068023682,195.0,5.98999404907227,0.27726799249649,5.0,23.3966674804688,-0.204911693930626,60.3400001525879,1.61278927326202,0.0,1295.595703125,4.47258996963501,9.06154155731201,0.158059909939766,25.5607891082764,1.89693927764893,2.0,5.69026041030884,-0.129307955503464,2.39714622497559,31.1119251251221,,23.2678241729736,690.049987792969
+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,0.0,1247.37170410156,0.0,1464.16076660156,26.958890914917,0.0,0.0,270.0,15.8594980239868,0.122577577829361,18.0,26.4248828887939,-0.0313583686947823,26.8799991607666,1.62526738643646,0.0,2042.57165527344,6.84000015258789,11.2396583557129,-0.0252282340079546,29.1717700958252,2.43876361846924,3.0,7.01278305053711,-0.00465832697227597,3.12244892120361,44.4655914306641,0.0,39.7290725708008,989.02001953125
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0,497.804565429688,0.0,540.083740234375,0.0,1.0,0.5,63.0,2.0800838470459,0.173901379108429,0.0,17.7927169799805,-0.139572754502296,47.9099998474121,0.54144012928009,2.0,241.670928955078,2.72222232818604,5.99570083618164,0.125052362680435,11.7826633453369,0.88539719581604,0.0,3.37585067749023,-0.0976873189210892,2.0,13.5682153701782,0.0,13.3348379135132,289.040008544922
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0,673.212768554688,0.0,731.050354003906,12.5379114151001,,0.0,140.0,4.58575630187988,0.264175325632095,6.0,14.9089260101318,-0.106471687555313,43.7000007629395,0.47868886590004,0.0,656.775146484375,6.45333337783813,7.55681943893433,-0.132671967148781,14.1627397537231,0.654509484767914,1.0,4.39920139312744,0.17251355946064,3.70370364189148,16.439302444458,,15.494553565979,628.030029296875
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0,434.492340087891,0.0,472.402465820312,7.73231601715088,0.0,2.00414514541626,67.0,0.0,0.084070049226284,0.0,9.77446937561035,-0.0306271184235811,20.2299995422363,0.61014986038208,5.0,151.304702758789,2.72222232818604,5.56009769439697,-0.0111814392730594,9.33209228515625,0.712205648422241,0.0,3.46938872337341,-6.87151405145414e-05,1.70414197444916,10.9962759017944,0.0,4.33209180831909,369.010009765625
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.0,756.440368652344,0.0,832.637878417969,14.7579183578491,,0.0,174.0,4.74510288238525,0.166362881660461,5.0,13.7199764251709,-0.101951651275158,15.2700004577637,0.491451144218445,0.0,602.770568847656,5.02422142028809,7.86949872970581,-0.0570257753133774,14.8309259414673,0.647195637226105,1.0,4.92002725601196,0.098121128976345,3.0,14.6923589706421,1.0,10.498556137085,744.02001953125
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,475.940338134766,0.0,544.065551757812,2.38110160827637,,0.0,119.0,4.58575630187988,0.196679979562759,6.0,17.592321395874,0.0265110768377781,88.5100021362305,0.497080266475677,0.0,436.848754882812,4.48148155212402,6.20668458938599,-0.0533232837915421,15.8783264160156,0.537392854690552,3.0,3.14513397216797,-0.104437246918678,2.47933888435364,24.0925922393799,,22.7790622711182,133.070007324219
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0,510.823852539062,0.0,554.21533203125,1.65096366405487,,1.31037068367004,67.0,5.85380077362061,0.0458443500101566,5.0,17.0727424621582,-0.010837989859283,26.0200004577637,0.641088485717773,0.0,185.205307006836,2.72222232818604,5.94329452514648,-0.0240701902657747,11.1179227828979,0.640950441360474,3.0,3.09365582466125,0.0139094227924943,1.70414197444916,16.6781177520752,,8.06966018676758,217.020004272461
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,2.0,81.6017379760742,2.0,64.2808227539062,1.0,0.0,1.41421353816986,14.0,0.0,0.137713983654976,1.0,4.77446889877319,-0.0556201115250587,17.0699996948242,0.0,0.0,0.0,3.0,2.27005553245544,-0.0122001171112061,3.33209204673767,0.0,0.0,0.977283895015717,-0.00103676482103765,4.0,1.33209192752838,0.0,0.0,37.0099983215332
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0,365.423767089844,0.0,399.888641357422,3.30192732810974,,0.0,88.0,5.65685415267944,0.112610802054405,6.0,12.6833953857422,-0.0143555505201221,54.3699989318848,0.276023805141449,0.0,167.102127075195,3.40828394889832,5.02032470703125,-0.0114610809832811,11.6052093505859,0.230874732136726,2.0,2.63372921943665,7.14058623998426e-05,2.28571438789368,13.3249225616455,,7.8266453742981,135.039993286133
+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,0.0,1063.77868652344,0.0,1245.64038085938,12.5060062408447,0.0,0.0,259.0,16.5180625915527,0.272335708141327,11.0,18.5489387512207,-0.0794417187571526,26.2999992370605,0.842227101325989,2.0,1278.41625976562,5.32544374465942,9.29710578918457,-0.0433403067290783,19.9962768554688,1.13913536071777,3.0,5.68246126174927,-0.104579694569111,2.55999994277954,28.6567363739014,0.0,23.7670211791992,689.02001953125
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,716.281799316406,0.0,853.23583984375,3.30192732810974,0.0,3.88832259178162,82.0,2.82842707633972,0.154349341988564,0.0,11.7744693756104,-0.0509550981223583,9.22999954223633,2.41060328483582,4.0,359.346008300781,2.02500009536743,7.81402587890625,-0.0452691540122032,12.6641836166382,3.5973014831543,0.0,4.72052669525146,0.0132318278774619,1.11111116409302,16.6641845703125,0.0,7.0,790.010009765625
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,411.37646484375,0.0,436.046875,3.30192732810974,,0.0,58.0,5.65685415267944,0.0410009883344173,6.0,16.0727424621582,-0.0123502882197499,26.0200004577637,0.329329013824463,0.0,91.2741775512695,2.51999998092651,5.0206446647644,-0.00201437715440989,10.1179227828979,0.259733587503433,2.0,2.67698907852173,-0.0010634494246915,1.79999995231628,11.2358455657959,,4.11792278289795,140.020004272461
+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%29,0.0,1184.41479492188,0.0,1223.78674316406,0.0,,0.000374490773538128,755359680.0,0.00104044668842107,0.323518097400665,0.0,34.9456062316895,-0.224597156047821,135.020004272461,0.643950521945953,14.0,662.45751953125,14.1066665649414,15.0751514434814,0.0631789118051529,34.5579681396484,0.879652798175812,2.0,8.6498966217041,-0.000317534140776843,20.1666660308838,18.3323707580566,0.0,14.664740562439,2104.07006835938
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0,290.268768310547,0.0,275.775817871094,3.14734530448914,0.0,3.13459134101868,63.0,2.55577230453491,0.094791166484356,0.0,8.77446937561035,-0.0441078767180443,20.2299995422363,0.117254346609116,4.0,133.453216552734,5.14285707473755,5.2232346534729,-0.00416907155886292,7.33209180831909,0.082911342382431,0.0,2.95090413093567,0.000961047306191176,5.0,6.66418409347534,0.0,4.33209180831909,305.010009765625
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,1.0,283.827911376953,0.0,291.889862060547,3.96540641784668,0.0,1.3731781244278,45.0,2.14913988113403,0.0781575813889503,4.0,7.35998821258545,-0.0330635271966457,12.8900003433228,0.149071201682091,0.0,34.564151763916,2.34375,4.25661468505859,-0.0143486289307475,7.33237028121948,0.129099443554878,1.0,2.27048087120056,0.00725735398009419,1.5,5.16618537902832,0.0,1.0,154.009994506836
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,2.0,268.202178955078,2.0,251.338256835938,1.65096366405487,0.0,2.80396580696106,45.0,2.38110160827637,0.0842875465750694,2.0,7.77446889877319,-0.0277638174593449,20.2299995422363,0.135393664240837,2.0,92.3272857666016,4.16666650772095,4.30058479309082,-0.0198554992675781,6.33209180831909,0.086066298186779,0.0,2.22452545166016,0.00437680585309863,3.83999991416931,5.66418409347534,0.0,3.33209204673767,214.009994506836
+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%2Fs1,0.0,642.672729492188,0.0,708.489624023438,1.65096366405487,0.0,2.88884544372559,95.0,6.83080291748047,0.0752622708678246,0.0,11.7744693756104,-0.0240425206720829,20.2299995422363,1.52066850662231,4.0,469.149505615234,3.59999990463257,7.87793493270874,-0.0120851658284664,11.3320922851562,1.88056206703186,0.0,4.78990936279297,-0.00141777843236923,2.21453285217285,14.9962759017944,0.0,11.3283681869507,851.010009765625
+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%29,1.0,886.784606933594,0.0,994.983459472656,10.1548261642456,,0.0,238.0,11.4499855041504,0.190775126218796,11.0,17.9089260101318,-0.0956459268927574,52.8199996948242,0.489169985055923,0.0,901.506713867188,6.07438039779663,8.53779315948486,0.0347440615296364,17.9965553283691,0.573345720767975,3.0,4.8824610710144,-0.0913020819425583,3.49519896507263,23.6572933197021,,20.4869499206543,544.030029296875
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,2.0,774.247985839844,0.0,870.599670410156,11.3306121826172,,0.0,183.0,11.1108913421631,0.203898578882217,8.0,15.1344566345215,-0.0811159685254097,29.9599990844727,0.461675941944122,0.0,740.564514160156,5.18559551239014,7.55161428451538,-0.00405489234253764,15.6644620895386,0.561244547367096,2.0,4.37522268295288,0.0195363946259022,2.75,19.4945526123047,0.0,15.494553565979,394.019989013672
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,410.741973876953,0.0,447.344329833984,3.53277564048767,,1.51967132091522,80.0,5.11154460906982,0.0582411661744118,5.0,11.9089260101318,-0.000891415576916188,34.1399993896484,0.363750547170639,0.0,218.361679077148,3.40828394889832,5.57311105728149,-0.0195172075182199,11.2731170654297,0.382940888404846,2.0,2.91012239456177,-0.00891489256173372,2.28571438789368,12.660737991333,,8.66073799133301,199.029998779297
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,181.34294128418,0.0,181.298812866211,4.24264049530029,0.0,0.0,20.0,0.0,0.0641189962625504,0.0,5.35998821258545,-0.0346897058188915,12.8900003433228,0.0,2.0,0.0,1.44000005722046,3.32842707633972,0.00263020768761635,5.33237028121948,0.0,0.0,2.20710682868958,0.0,0.639999985694885,0.0,0.0,0.0,176.009994506836
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.0,527.452514648438,0.0,579.319946289062,2.62074136734009,,0.0,80.0,7.48569059371948,0.141130000352859,5.0,18.4327297210693,-0.0284731406718493,49.810001373291,0.493184357881546,0.0,278.683288574219,3.40828394889832,5.89050817489624,-0.00796394236385822,12.2841081619263,0.503057897090912,3.0,3.06726241111755,-0.0369851142168045,1.99111115932465,16.7344017028809,,11.7620182037354,135.029998779297
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,1.0,285.093475341797,0.0,283.114807128906,0.0,0.0,0.0,45.0,0.0,0.262800455093384,0.0,9.54893779754639,-0.147773697972298,26.2999992370605,0.347852885723114,0.0,157.377151489258,2.51999998092651,5.8164963722229,0.0218530427664518,7.99627590179443,0.65824830532074,0.0,2.61237239837646,0.00903296656906605,7.19999980926514,5.33209180831909,0.0,6.99627590179443,305.019989013672
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,810.416870117188,0.0,967.120849609375,9.71420001983643,0.0,0.0,144.0,13.1604700088501,0.116519190371037,10.0,13.7744693756104,-0.0506212674081326,13.1400003433228,0.63502824306488,0.0,757.345520019531,3.2925169467926,7.02705049514771,-0.0132126193493605,15.6641836166382,0.946447789669037,0.0,4.31294870376587,0.00429434049874544,1.33333337306976,20.3283672332764,0.0,13.6641836166382,373.010009765625
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,953.084106445312,2.0,1072.49426269531,4.20685720443726,0.0,5.93121337890625,153.0,6.53404712677002,0.128190889954567,3.0,14.7744693756104,-0.0316778309643269,17.0699996948242,1.89396524429321,3.0,930.196899414062,4.67999982833862,9.68426895141602,-0.0346379764378071,14.3320922851562,2.82041382789612,0.0,5.32191467285156,-0.00588914006948471,3.27272725105286,19.3320922851562,0.0,15.3320922851562,974.010009765625
+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,0.0,1091.63464355469,0.0,1224.14074707031,21.5464973449707,0.0,0.0,389.0,11.8764972686768,0.483807504177094,18.0,31.7482891082764,-0.506972551345825,54.5699996948242,0.578200161457062,0.0,1382.84252929688,8.90909099578857,12.4644031524658,0.454294919967651,35.7372817993164,0.863860070705414,3.0,7.44041633605957,-0.156585097312927,5.78566741943359,44.454418182373,0.0,46.4469680786133,1094.05004882812
+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%29,0.0,452.600219726562,0.0,480.79052734375,3.30192732810974,,0.0,58.0,5.65685415267944,0.0509229935705662,6.0,23.4255065917969,-0.0152897946536541,0.0,0.436435788869858,0.0,101.468994140625,2.51999998092651,5.57718801498413,-0.00233003846369684,11.9034748077393,0.344206035137177,2.0,2.95526051521301,-0.00136178592219949,1.79999995231628,14.8069496154785,,5.90347480773926,88.0199966430664
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,474.577545166016,0.0,450.597717285156,13.1851243972778,0.0,2.17015647888184,150.0,0.0,0.0834003686904907,0.0,11.7744693756104,-0.0336307436227798,20.2299995422363,0.0,8.0,308.383331298828,10.0,7.8111743927002,-0.00744553282856941,10.3320922851562,0.0,0.0,5.02333450317383,-0.000603174732532352,10.0,8.33209228515625,0.0,7.33209180831909,914.010009765625
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,530.377807617188,0.0,581.922058105469,2.38110160827637,,2.43318581581116,97.0,4.58575630187988,0.300519555807114,5.0,12.5489377975464,-0.169532507658005,18.4599990844727,0.609068870544434,0.0,385.235687255859,4.13265323638916,7.04854726791382,0.0200326517224312,12.3283681869507,0.751061797142029,3.0,3.46876192092896,-0.0629015788435936,1.9753086566925,16.9925518035889,,11.4386529922485,419.019989013672
+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%2C1-2H3,1.0,841.335021972656,1.0,905.096130371094,10.111554145813,,3.5966112613678,303.0,8.7603759765625,0.436508595943451,5.0,19.3234062194824,-0.213224649429321,35.5299987792969,0.423181384801865,4.0,856.695251464844,9.0,10.5696802139282,-0.0571882985532284,18.6604595184326,0.515020430088043,3.0,6.0746898651123,0.15274803340435,5.44444465637207,24.0991134643555,,20.6567363739014,1097.03002929688
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,309.586181640625,0.0,307.542694091797,0.0,3.0,0.0,24.0,0.0,0.239392504096031,0.0,29.9127292633057,-0.0809684842824936,20.2299995422363,0.609867811203003,0.0,0.0,1.63265311717987,5.05600070953369,-0.111551217734814,11.1873044967651,0.230508372187614,0.0,2.37062120437622,0.0728234425187111,5.33333349227905,11.7959566116333,0.0,0.0,34.0400009155273
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,32.0300483703613,0.0,22.0020027160645,0.0,0.0,0.0,-294967296.0,0.0,0.00289858062751591,0.0,7.74374914169312,-0.00120552268344909,38.3800010681152,0.0,0.0,0.0,12.0,1.02456390857697,-0.000243767673964612,2.71997618675232,0.0,0.0,0.258198887109756,0.0,,0.0,0.0,0.0,4.03999996185303
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0,569.2880859375,0.0,654.679321289062,0.5,,0.70710676908493,134.0,5.11154460906982,0.183328747749329,5.0,18.592321395874,0.00673824455589056,88.5100021362305,0.71903783082962,0.0,567.191162109375,4.67999982833862,7.12933444976807,-0.0202541593462229,16.8783264160156,0.770713925361633,4.0,3.55581760406494,-0.0452435165643692,2.75,25.8712196350098,,22.5624942779541,218.070007324219
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,348.385192871094,0.0,365.611114501953,6.08364343643188,0.0,0.0,60.0,3.04182171821594,0.0232657622545958,1.0,9.13445663452148,0.0058974833227694,32.5900001525879,0.208113878965378,5.0,92.2054672241211,3.11111116409302,4.92996120452881,-0.0105061186477542,8.719651222229,0.238415777683258,0.0,3.13071346282959,-0.00612894864752889,1.79999995231628,7.99655437469482,0.0,3.83036923408508,305.019989013672
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,381.587432861328,0.0,354.840148925781,9.33325862884521,0.0,2.07099652290344,96.0,0.0,0.0296331718564034,0.0,9.35998821258545,-0.0120891109108925,26.0200004577637,0.0,6.0,210.947860717773,8.0,6.52709770202637,-0.00252518872730434,8.16618537902832,0.0,0.0,4.11535501480103,-0.000196016044355929,8.0,6.16618537902832,0.0,5.16618537902832,657.010009765625
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,310.962677001953,0.0,320.438293457031,6.08364343643188,,1.85053586959839,45.0,3.04182171821594,0.00145821506157517,5.0,7.0,-0.000488055811729282,0.0,0.19245009124279,0.0,36.9196434020996,2.34375,4.38675117492676,-0.000225165713345632,7.0,0.16666667163372,1.0,2.41068363189697,-1.5397899915115e-05,1.5,5.0,,1.0,183.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,1.0,494.740112304688,0.0,532.821838378906,3.53277564048767,,0.854574024677277,103.0,5.77497339248657,0.187865033745766,6.0,12.9089260101318,-0.0881277248263359,52.8199996948242,0.247869700193405,0.0,362.819366455078,4.13265323638916,6.15104198455811,0.00757989939302206,11.9965543746948,0.320910006761551,2.0,3.21579432487488,-0.037441223859787,3.26530623435974,12.3286466598511,,10.7159271240234,290.029998779297
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,242.588073730469,0.0,218.266159057617,0.0,3.0,0.0,19.0,1.0,0.152642473578453,0.0,28.1382598876953,-0.0496864542365074,0.0,0.595170080661774,0.0,0.0,2.25,4.68613719940186,-0.0685682073235512,9.85521221160889,0.0,0.0,2.51933932304382,0.0419334247708321,4.0,17.4255065917969,0.0,0.0,29.0300006866455
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0,493.571624755859,0.0,513.463195800781,8.73702907562256,,1.71464776992798,107.0,4.19535875320435,0.0671046748757362,5.0,10.3599882125854,-0.0422465465962887,12.0299997329712,0.19500832259655,0.0,283.881530761719,4.76033067703247,6.30096483230591,0.00629425328224897,10.3323707580566,0.227559179067612,1.0,3.67845058441162,0.00306864851154387,3.11111116409302,9.33237075805664,,6.33237028121948,439.010009765625
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,447.205413818359,0.0,419.517944335938,9.65811824798584,0.0,3.94930672645569,150.0,0.0,0.167645782232285,0.0,11.7744693756104,-0.0912995710968971,9.22999954223633,0.0,6.0,285.322479248047,10.0,8.06510257720947,-0.00174603227060288,10.6641836166382,0.0,0.0,4.99156379699707,0.0073190163820982,10.0,8.66418361663818,0.0,7.66418409347534,914.010009765625
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,114.092819213867,0.0,95.6312637329102,2.38110160827637,0.0,1.65096366405487,24.0,0.0,0.127094745635986,0.0,5.77446889877319,-0.0700253546237946,20.2299995422363,0.0,0.0,16.9166107177734,4.0,3.15432047843933,-0.0161777287721634,4.33209180831909,0.0,0.0,1.41978120803833,0.0411044731736183,4.0,2.33209204673767,0.0,1.33209192752838,80.0100021362305
+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%29,0.0,846.215026855469,0.0,968.264526367188,8.73702907562256,,1.07576775550842,194.0,11.1401453018188,0.27905410528183,8.0,16.9089260101318,-0.258491635322571,41.8199996948242,0.570337891578674,0.0,913.325561523438,5.36507940292358,8.3441276550293,0.199997544288635,17.3286457061768,0.765579283237457,1.0,4.62404251098633,-0.0879223123192787,2.76543211936951,23.1587371826172,0.0,18.9928302764893,519.030029296875
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,529.013122558594,0.0,509.270263671875,11.2405834197998,0.0,3.70501327514648,169.0,2.12520051002502,0.121041655540466,1.0,12.7744693756104,-0.0234891343861818,17.0699996948242,0.102062076330185,8.0,364.2529296875,9.09090900421143,8.56510257720947,-0.0351925380527973,11.3320922851562,0.0721687823534012,0.0,5.26478433609009,-0.00172985868994147,11.1111106872559,9.33209228515625,0.0,8.33209228515625,957.010009765625
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,338.915740966797,0.0,351.276214599609,6.08364343643188,,0.0,45.0,3.04182171821594,0.0253398139029741,6.0,14.7127532958984,-0.00822960771620274,0.0,0.218217894434929,0.0,38.188850402832,2.34375,4.5206446647644,-0.0041178073734045,8.95173740386963,0.188982233405113,1.0,2.4776303768158,-0.000310150673612952,1.5,8.90347480773926,,2.95173740386963,102.01000213623
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,122.242790222168,0.0,107.536979675293,0.0,0.0,1.41421353816986,19.0,1.0,0.095205806195736,0.0,5.77446889877319,-0.0434895046055317,20.2299995422363,0.0745356008410454,1.0,0.0,2.25,3.10191416740417,-0.0059764520265162,4.33209180831909,0.0,0.0,1.41289937496185,0.00186305318493396,4.0,2.33209204673767,0.0,0.0,80.0100021362305
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0,378.673126220703,0.0,402.122009277344,3.30192732810974,,0.0,58.0,5.65685415267944,0.0807017013430595,6.0,16.4872226715088,-0.0240483935922384,20.2299995422363,0.304284185171127,0.0,80.1121444702148,2.51999998092651,4.89050817489624,-0.00453288946300745,10.2838296890259,0.23998136818409,2.0,2.61192059516907,-0.00238370569422841,1.79999995231628,11.5676584243774,,4.28382921218872,113.019996643066
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.0,799.453247070312,0.0,881.54345703125,2.24957680702209,,2.05947661399841,150.0,8.44337368011475,0.473629713058472,6.0,59.5814971923828,-0.19696044921875,35.5299987792969,0.704970896244049,0.0,886.313903808594,5.77777767181396,9.62786388397217,-0.0542182065546513,21.3131351470947,0.901198387145996,3.0,5.15918636322021,-0.0359604172408581,2.99432897567749,35.8392944335938,,31.0723724365234,443.040008544922
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,470.634307861328,0.0,521.519958496094,1.65096366405487,,0.0,123.0,5.85380077362061,0.184647783637047,6.0,17.592321395874,0.0116413980722427,88.5100021362305,0.582990348339081,0.0,247.103988647461,4.48148155212402,5.72950744628906,-0.0213262028992176,15.8783264160156,0.629416704177856,3.0,3.02432322502136,-0.0469178855419159,2.72108840942383,22.5391273498535,,19.2301235198975,133.070007324219
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.0,703.504028320312,0.0,785.960632324219,1.0,,0.0,76.0,4.29827976226807,0.107515439391136,6.0,33.4982490539551,-0.0102050108835101,26.0200004577637,1.41554462909698,0.0,324.748901367188,2.93877553939819,7.1337308883667,-0.0552142076194286,16.0213966369629,1.46738290786743,4.0,3.6501989364624,-0.00278427987359464,1.55017304420471,43.9105758666992,0.0,22.1764240264893,106.040000915527
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,1.0,449.521942138672,2.0,493.300231933594,2.38110160827637,0.0,1.94416129589081,58.0,2.94168281555176,0.264785915613174,3.0,10.1344566345215,-0.10978601872921,22.0,0.953956961631775,1.0,209.272094726562,2.72222232818604,5.97716236114502,-0.0798972621560097,9.83064746856689,1.18461942672729,0.0,3.51816773414612,0.099812276661396,1.4693877696991,10.0517435073853,0.0,6.99627590179443,289.019989013672
+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%2C1-3H3,0.0,1098.20812988281,0.0,1206.18225097656,4.34811925888062,,3.89898109436035,274.0,5.46568870544434,0.48147913813591,6.0,39.0037956237793,-0.354701012372971,105.870002746582,1.96782827377319,0.0,1276.9013671875,7.55555534362793,12.7901029586792,0.282626092433929,38.0829467773438,2.76574087142944,2.0,8.95805168151855,-0.184891670942307,5.26748991012573,41.9852027893066,,38.1596183776855,919.070007324219
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,452.586364746094,0.0,490.183990478516,0.0,0.0,0.0,67.0,0.0,0.134244427084923,0.0,10.4399518966675,-0.0848964154720306,59.939998626709,0.734001040458679,2.0,162.253005981445,2.72222232818604,5.654700756073,-0.00606157071888447,10.1909141540527,0.551335453987122,0.0,3.06538414955139,0.0382755063474178,1.70414197444916,11.5509023666382,0.0,4.4985556602478,369.040008544922
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,1.0,484.582885742188,0.0,512.491394042969,1.65096366405487,0.0,0.0,58.0,4.24264049530029,0.114943027496338,0.0,51.9780654907227,-0.0504700802266598,35.8800010681152,0.809365212917328,3.0,105.12735748291,2.51999998092651,6.16263151168823,-0.00440049171447754,14.1512308120728,0.658991515636444,0.0,3.65749669075012,0.0117171900346875,1.79999995231628,19.9094829559326,0.0,7.81886053085327,233.029998779297
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,416.454711914062,0.0,392.544250488281,11.2405834197998,0.0,2.12520051002502,122.0,0.0,0.0834003686904907,0.0,10.7744693756104,-0.0336307436227798,20.2299995422363,0.0,7.0,251.611511230469,9.0,7.1040678024292,-0.00744553282856941,9.33209228515625,0.0,0.0,4.52333450317383,-0.000603174732532352,9.14285755157471,7.33209180831909,0.0,6.33209180831909,751.010009765625
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,389.071472167969,0.0,388.790344238281,0.0,0.0,1.80720400810242,63.0,1.41421353816986,0.217788726091385,1.0,10.1344566345215,-0.0859978199005127,20.3099994659424,0.762503206729889,0.0,223.703430175781,3.92000007629395,6.6399188041687,-0.0219308920204639,8.83064746856689,0.622258186340332,0.0,3.18905282020569,-0.0502094328403473,4.5,8.99655437469482,1.0,6.719651222229,457.019989013672
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,638.489807128906,0.0,685.042663574219,8.56995296478271,0.0,3.93623065948486,101.0,4.02643537521362,0.0899687558412552,0.0,11.3599882125854,-0.0506680272519588,3.24000000953674,0.80592143535614,6.0,499.360107421875,4.79289960861206,7.97431135177612,-0.00511300191283226,11.498556137085,1.25776946544647,0.0,5.12136459350586,0.00875420309603214,2.5,13.3323707580566,1.0,10.1661853790283,914.010009765625
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0,446.05419921875,0.0,506.601531982422,6.86171770095825,,0.0,70.0,6.6689920425415,0.145050957798958,5.0,9.77446937561035,-0.0684775412082672,9.22999954223633,0.383061289787292,1.0,172.57861328125,2.31952667236328,5.13186311721802,-0.00928083527833223,10.6641836166382,0.517322719097137,2.0,3.17370295524597,0.00477154599502683,0.996539771556854,9.66418361663818,,4.33209180831909,252.009994506836
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,1.0,192.582672119141,0.0,174.898086547852,1.0,0.0,1.80720400810242,47.0,0.81649661064148,0.270854920148849,0.0,8.54893779754639,-0.165354937314987,26.2999992370605,0.0589255653321743,1.0,76.2125625610352,4.16666650772095,4.73071002960205,0.0505950078368187,6.99627590179443,0.0416666679084301,0.0,2.40403032302856,-0.0157460998743773,6.0,4.66418409347534,0.0,3.33209204673767,214.020004272461
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,577.820068359375,0.0,536.88134765625,2.40685200691223,0.0,2.87443280220032,74.0,0.0,0.0232434086501598,0.0,20.2555065155029,-0.0027900175191462,50.5999984741211,0.0,2.0,264.881225585938,7.0,6.94842290878296,-0.013208587653935,16.4673233032227,0.0,0.0,5.03687238693237,0.00250104675069451,7.19999980926514,11.6791410446167,0.0,7.33957052230835,385.019989013672
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,646.325500488281,0.0,719.2841796875,0.5,,0.0,76.0,5.11154460906982,0.150273352861404,6.0,33.9127311706543,-0.0175785459578037,20.2299995422363,0.854016959667206,0.0,346.188537597656,2.93877553939819,7.00359439849854,-0.0557856149971485,16.1873035430908,1.26715743541718,4.0,3.57914757728577,-0.0263081453740597,1.75,31.2385787963867,,36.3255653381348,79.0400009155273
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,483.272918701172,0.0,473.592437744141,6.37712240219116,0.0,5.90777826309204,81.0,0.0,0.0909432992339134,0.0,10.3599882125854,-0.0555074475705624,3.24000000953674,0.335410207509995,3.0,386.511627197266,7.11111116409302,7.68985414505005,0.00213920301757753,9.49855613708496,0.572580993175507,0.0,4.57000350952148,0.00629388960078359,5.53086423873901,9.49855613708496,1.0,9.0,810.010009765625
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,1.0,858.004821777344,0.0,1029.61267089844,0.0,0.0,0.877205312252045,137.0,1.51967132091522,0.551406621932983,0.0,16.9888896942139,-0.443573385477066,96.9800033569336,1.49874663352966,1.0,971.630737304688,3.53875231742859,8.51994514465332,0.351125091314316,17.4922218322754,2.02638673782349,0.0,4.51757192611694,-0.271142333745956,1.45454549789429,30.0937538146973,3.0,23.7882423400879,659.059997558594
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,198.248840332031,0.0,177.553100585938,0.0,0.0,0.0,-589934592.0,0.0,0.116607010364532,0.0,14.0727415084839,-0.0932856053113937,0.0,0.0,0.0,0.0,2.22222232818604,5.707106590271,0.0349821038544178,4.66474103927612,0.0,0.0,2.82842707633972,0.0,,0.0,0.0,0.0,226.020004272461
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,513.306396484375,0.0,541.115295410156,7.73231601715088,,2.92173647880554,92.0,3.96540641784668,0.0972814038395882,5.0,10.3599882125854,-0.0751176849007607,3.24000000953674,0.346901267766953,0.0,329.042205810547,4.0,6.54107189178467,0.0271169319748878,10.498556137085,0.466692626476288,1.0,3.47489190101624,0.000362943188520148,3.11111116409302,9.33237075805664,,7.33237028121948,439.010009765625
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,357.204193115234,0.0,387.064788818359,0.0,0.0,0.0,51.0,0.0,0.220897287130356,0.0,9.13445663452148,-0.134950071573257,26.0300006866455,0.749707400798798,2.0,63.4937210083008,2.08264470100403,5.64029932022095,0.0118523733690381,8.99655437469482,0.839221060276031,0.0,3.11413884162903,0.00971398036926985,1.25,7.49827718734741,0.0,2.0,385.019989013672
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,4.0,759.986145019531,0.0,831.358703613281,13.9110145568848,0.0,0.0,212.0,8.9230842590332,0.160034164786339,4.0,14.7199764251709,-0.0904961451888084,25.7800006866455,0.438832193613052,2.0,584.435852050781,5.77777767181396,7.92744302749634,-0.00247432687319815,15.664740562439,0.47606697678566,2.0,4.72793626785278,0.0302389040589333,3.59183669090271,15.3323707580566,0.0,10.3323707580566,547.02001953125
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,1842.15393066406,0.0,2262.54956054688,21.8347644805908,0.0,0.0,424.0,33.9523429870605,0.0,14.0,22.0,0.0,0.0,1.53096485137939,0.0,2865.00317382812,5.81717443466187,12.0829038619995,0.0,26.0,2.2973108291626,0.0,7.63076829910278,0.0,2.42346930503845,41.0,0.0,34.0,1138.0
+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%2Fs1,1.0,1862.19128417969,5.0,2283.81396484375,9.12534141540527,0.0,7.41192483901978,354.0,16.7050762176514,0.195466756820679,8.0,23.5489387512207,-0.114227257668972,37.2999992370605,4.37739562988281,0.0,3210.61547851562,5.81717443466187,14.2777471542358,0.0304748676717281,24.6641845703125,6.95962905883789,3.0,8.65539932250977,-0.0204918440431356,2.60631012916565,46.9925537109375,0.0,41.9925537109375,1654.02001953125
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,310.783996582031,0.0,320.300476074219,3.30192732810974,0.0,1.63299322128296,45.0,0.0,0.165817841887474,0.0,7.71997594833374,-0.0994803160429,15.2700004577637,0.31622776389122,0.0,35.7094421386719,2.34375,4.7756404876709,-0.0603664331138134,7.83092641830444,0.269917279481888,0.0,2.78677582740784,0.0962349399924278,1.5,5.35998821258545,1.0,1.16618525981903,319.019989013672
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,1.0,90.9452667236328,1.0,71.9040832519531,1.0,0.0,1.41421353816986,14.0,0.0,0.0901474505662918,1.0,4.77446889877319,-0.0430506281554699,20.2299995422363,0.0,0.0,0.0,3.0,2.43877744674683,-0.00249569374136627,3.33209204673767,0.0,0.0,1.13272440433502,0.000472597486805171,4.0,1.33209192752838,0.0,0.0,69.0100021362305
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,1.0,299.38720703125,0.0,314.470458984375,5.08567523956299,0.0,0.0,60.0,3.04182171821594,0.1856579631567,4.0,8.7199764251709,-0.0695958957076073,36.6800003051758,0.103403113782406,0.0,82.160530090332,3.11111116409302,4.20382833480835,-0.0700141191482544,8.49855613708496,0.097883053123951,1.0,2.24408769607544,0.0748677253723145,1.79999995231628,7.69235849380493,0.0,3.33237051963806,88.0199966430664
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.0,330.808288574219,1.0,348.501861572266,7.73231601715088,,0.0,60.0,3.96540641784668,0.137378633022308,5.0,8.77446937561035,-0.0562431924045086,17.0699996948242,0.150394827127457,0.0,87.0330123901367,3.11111116409302,4.37234973907471,-0.0104927495121956,8.33209228515625,0.14158596098423,1.0,2.43506097793579,-0.00188819470349699,1.79999995231628,7.66418409347534,,3.66418385505676,140.009994506836
+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%29,1.0,965.32421875,0.0,1099.42736816406,0.0,0.0,1.31037068367004,142.0,1.76976454257965,0.38096958398819,0.0,59.5270042419434,-0.254723221063614,52.5699996948242,2.21879625320435,4.0,1074.53637695312,4.67999982833862,10.2831439971924,0.146929457783699,21.1477851867676,2.41852307319641,0.0,5.80563545227051,-0.106204174458981,2.34319519996643,52.6884498596191,1.0,34.456485748291,779.049987792969
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,255.653747558594,0.0,242.599151611328,0.0,0.0,1.5,38.0,2.0,0.121032923460007,1.0,7.77446889877319,-0.0235174670815468,17.0699996948242,0.287457466125488,1.0,106.046325683594,3.06122446060181,5.19270515441895,-0.035226259380579,6.33209180831909,0.45412415266037,0.0,2.62062644958496,-0.00155618379358202,6.0,4.33209180831909,0.0,4.66418409347534,282.010009765625
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,2.0,420.442443847656,0.0,444.663421630859,3.96540641784668,0.0,2.03253102302551,69.0,2.14913988113403,0.153064250946045,3.0,9.7199764251709,-0.118061363697052,16.1299991607666,0.411236166954041,0.0,202.169357299805,3.23966932296753,5.70382833480835,0.080870471894741,9.8309259414673,0.323338985443115,1.0,2.88851475715637,-0.0583683587610722,2.0,9.8309259414673,1.0,5.16618537902832,289.019989013672
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0,1021.55822753906,0.0,1163.11999511719,8.5731258392334,,0.0,232.0,14.7861557006836,0.166648954153061,11.0,24.8472099304199,-0.048370897769928,43.0900001525879,0.832473039627075,0.0,1092.20971679688,5.55765581130981,9.23829460144043,-0.0148881059139967,19.4500141143799,0.920912444591522,4.0,5.20846366882324,-0.029113482683897,3.02972650527954,28.7303981781006,0.0,22.1659412384033,489.029998779297
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,408.408355712891,0.0,435.373321533203,6.08364343643188,,1.34123075008392,69.0,4.74510288238525,0.123175352811813,6.0,9.77446937561035,-0.0308603160083294,17.0699996948242,0.331430196762085,0.0,181.392028808594,3.23966932296753,5.29499959945679,-0.0294300224632025,9.33209228515625,0.286883473396301,1.0,2.86480784416199,-0.00125173502601683,2.0,9.66418361663818,,5.66418409347534,217.009994506836
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,510.113861083984,0.0,476.981567382812,6.12046384811401,0.0,3.65134453773499,96.0,0.0,0.0265686046332121,0.0,15.1277532577515,-0.0147832706570625,25.2999992370605,0.0,4.0,276.741485595703,8.0,7.46738576889038,0.000150809966726229,11.3395700454712,0.0,0.0,5.14626455307007,0.00109141739085317,8.0,9.33957004547119,0.0,8.33957004547119,604.010009765625
+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%2Fs1,0.0,778.283996582031,0.0,963.324462890625,1.65096366405487,0.0,3.13824582099915,73.0,3.96540641784668,0.0751043036580086,0.0,11.7744693756104,-0.0243192762136459,20.2299995422363,4.79972982406616,4.0,123.357772827148,1.83673465251923,7.7232346534729,-0.0110853081569076,12.3320922851562,6.45046854019165,0.0,4.66384744644165,-0.00206686905585229,0.665972948074341,20.3283672332764,0.0,3.99627590179443,790.010009765625
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,1.0,251.056671142578,1.0,236.508590698242,1.65096366405487,0.0,2.80396580696106,45.0,2.38110160827637,0.130912274122238,0.0,7.77446889877319,-0.045258566737175,17.0699996948242,0.262891709804535,2.0,81.7848892211914,4.16666650772095,4.97716236114502,-0.0154181504622102,6.33209180831909,0.234708055853844,0.0,2.76174092292786,-0.00464252661913633,3.83999991416931,5.66418409347534,0.0,3.33209204673767,282.010009765625
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,334.455200195312,0.0,307.666778564453,6.12046384811401,0.0,3.65134453773499,96.0,0.0,0.167645782232285,0.0,9.77446937561035,-0.0912995636463165,9.22999954223633,0.0,4.0,184.786926269531,8.0,6.65088891983032,-0.00174596952274442,8.66418361663818,0.0,0.0,3.99156379699707,0.00731924269348383,8.0,6.66418409347534,0.0,5.66418409347534,604.010009765625
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,1.0,519.834899902344,0.0,571.609252929688,3.96540641784668,,1.01626551151276,89.0,5.55315780639648,0.252073884010315,5.0,12.9089260101318,-0.132884666323662,53.310001373291,0.397810816764832,0.0,406.627838134766,4.13265323638916,6.16486310958862,0.0142612354829907,12.1624612808228,0.473013758659363,2.0,3.16332960128784,-0.0860000774264336,2.21453285217285,15.9928302764893,,13.6565818786621,290.029998779297
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0,735.133911132812,0.0,802.529052734375,7.53310680389404,,3.99947214126587,140.0,6.63657808303833,0.172242477536201,5.0,14.1344566345215,-0.0761149302124977,23.4699993133545,0.68522834777832,0.0,718.9970703125,5.671875,8.3251485824585,-0.0692334845662117,13.8306474685669,0.902071118354797,2.0,4.70076417922974,0.0893884524703026,3.32409977912903,16.885835647583,,14.9965543746948,744.02001953125
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,270.68994140625,0.0,258.240936279297,0.0,3.0,0.0,12.0,0.0,0.121291056275368,0.0,28.1382598876953,-0.0756512582302094,0.0,0.0,0.0,0.0,1.0,4.90168046951294,0.0150057300925255,9.85521221160889,0.0,0.0,2.20084023475647,0.0,,0.0,0.0,0.0,29.0300006866455
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0,716.460205078125,0.0,793.655700683594,11.3306121826172,,0.0,206.0,10.1704950332642,0.172237411141396,12.0,15.5489377975464,-0.0663317292928696,29.4599990844727,0.311242520809174,0.0,588.1796875,5.18559551239014,7.55161428451538,-0.0176437012851238,15.9962759017944,0.355018734931946,3.0,4.36390590667725,-0.00477019511163235,3.27272725105286,17.9925518035889,0.0,11.9962759017944,443.019989013672
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,282.326141357422,0.0,292.196197509766,6.08364343643188,0.0,0.0,45.0,3.04182171821594,0.119860500097275,1.0,7.77446889877319,-0.0240863692015409,17.0699996948242,0.144337564706802,5.0,27.6939754486084,2.34375,4.44378232955933,-0.0319590643048286,7.33209180831909,0.153093114495277,0.0,2.91123104095459,-0.00359773938544095,1.5,5.66418409347534,0.0,1.33209192752838,247.009994506836
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,341.545989990234,0.0,305.217071533203,5.67623996734619,0.0,1.91925978660583,54.0,0.0,0.0292395427823067,0.0,50.2580909729004,-0.011964843608439,0.0,0.0,4.0,137.563430786133,6.0,6.49949502944946,-0.0024591232649982,11.6526756286621,0.0,0.0,4.09583711624146,-0.000189749858691357,6.0,9.6526756286621,0.0,8.65267562866211,319.010009765625
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,313.605926513672,0.0,300.544494628906,1.0,0.0,2.44948983192444,56.0,2.82842707633972,0.121041633188725,1.0,8.77446937561035,-0.0234892535954714,17.0699996948242,0.39073720574379,2.0,143.55419921875,3.9375,5.8998122215271,-0.0351933613419533,7.33209180831909,0.203263133764267,0.0,3.12062644958496,-0.00173097860533744,7.19999980926514,5.33209180831909,0.0,4.33209180831909,385.010009765625
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,496.725036621094,0.0,492.121978759766,4.61053943634033,0.0,4.78212213516235,111.0,1.83548891544342,0.212510138750076,1.0,12.1344566345215,-0.0764127895236015,20.3099994659424,0.530093252658844,2.0,348.683898925781,6.69421482086182,7.89099597930908,-0.0299161802977324,10.8306474685669,0.532946407794952,0.0,4.42057418823242,-0.00386526179499924,6.40000009536743,10.4982776641846,1.0,8.49827766418457,731.02001953125
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0,820.332092285156,0.0,855.466979980469,16.5537014007568,,2.23610019683838,273.0,7.18781900405884,0.0165861845016479,5.0,15.3599882125854,-0.00550848431885242,26.0200004577637,0.33052721619606,7.0,624.612548828125,8.18685150146484,9.83649921417236,-0.00387956574559212,15.1661853790283,0.35010626912117,2.0,6.17070245742798,-0.00030823505949229,6.22222232818604,15.3323707580566,,11.1661853790283,1234.01000976562
+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.%2Fs1,2.0,5343.99609375,2.0,7010.6708984375,0.0,0.0,0.0,-1143986304.0,0.0,1.19096875190735,2.0,68.7634582519531,-0.702683985233307,148.539993286133,8.25155353546143,22.0,12476.966796875,13.0046300888062,31.0321674346924,0.162173941731453,80.2123718261719,15.6456003189087,4.0,20.9841041564941,-0.262272655963898,5.05245685577393,133.972991943359,4.0,134.684097290039,9574.1298828125
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,1.0,663.767517089844,1.0,747.106079101562,1.14471423625946,,2.30937933921814,152.0,7.30836629867554,0.600448369979858,5.0,17.0978755950928,-0.300472497940063,44.7599983215332,0.607180893421173,0.0,723.641357421875,5.77777767181396,8.36504364013672,-0.0339058563113213,16.3246440887451,0.750502824783325,4.0,4.01619529724121,0.000696917471941561,2.75,24.7632961273193,,22.2056732177734,494.040008544922
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0,444.345703125,0.0,421.234558105469,13.1851243972778,0.0,2.17015647888184,150.0,0.0,0.125168293714523,0.0,11.7744693756104,-0.0677591934800148,20.2299995422363,0.0,6.0,289.339080810547,10.0,7.3969612121582,-0.0168351531028748,10.3320922851562,0.0,0.0,4.48044109344482,0.0368786603212357,10.0,8.33209228515625,0.0,7.33209180831909,674.010009765625
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,2.0,771.171447753906,0.0,855.117126464844,4.75757694244385,,2.58189058303833,210.0,9.16719913482666,0.545748293399811,4.0,19.0978755950928,-0.363224506378174,52.5999984741211,0.505391359329224,0.0,968.364685058594,7.34999990463257,9.35660743713379,0.191436752676964,17.9925518035889,0.676681220531464,2.0,5.13541078567505,-0.029384208843112,4.07679986953735,25.3209190368652,0.0,26.6492881774902,660.039978027344
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0,324.683258056641,0.0,344.905120849609,3.96540641784668,,1.3731781244278,54.0,4.29827976226807,0.0626605227589607,5.0,9.50204372406006,-0.022828945890069,0.0,0.33876970410347,0.0,63.8341026306152,2.51999998092651,4.68736553192139,-0.00256338645704091,8.58178520202637,0.261886119842529,2.0,2.51633238792419,-0.00605414807796478,1.48760330677032,9.7453556060791,,2.58178520202637,169.009994506836
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0,547.055541992188,0.0,596.059692382812,1.65096366405487,,0.0,67.0,5.85380077362061,0.0720637887716293,6.0,24.7854957580566,-0.0133148869499564,26.0200004577637,0.840126872062683,0.0,192.442184448242,2.72222232818604,6.07718801498413,-0.0218607503920794,13.0696601867676,0.679434299468994,3.0,3.1606023311615,-0.00464119203388691,1.70414197444916,25.8520736694336,,10.5119323730469,124.029998779297
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,647.56201171875,0.0,730.425964355469,1.65096366405487,,0.908560276031494,123.0,7.06555128097534,0.214866414666176,6.0,23.3961486816406,-0.0242531280964613,51.2099990844727,0.822749376296997,0.0,567.970031738281,4.48148155212402,7.53790283203125,-0.050526425242424,16.5569458007812,0.799265623092651,3.0,3.84785985946655,-0.0147460093721747,2.72108840942383,26.6706695556641,,24.1406307220459,205.050003051758
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0,508.920440673828,0.0,577.986755371094,1.65096366405487,,0.0,123.0,5.85380077362061,0.13884799182415,6.0,17.1778411865234,0.0146657396107912,94.3000030517578,0.517350554466248,0.0,432.350494384766,4.48148155212402,6.33682155609131,-0.0127670802175999,15.7124195098877,0.506253242492676,3.0,3.20421934127808,-0.0305482391268015,2.72108840942383,22.0138359069824,0.0,18.6222114562988,168.070007324219
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,63.1689567565918,0.0,59.6335906982422,0.0,0.0,0.0,24.0,0.0,0.392981857061386,0.0,11.2806015014648,-0.152863025665283,20.2299995422363,0.067763090133667,0.0,0.0,1.63265311717987,2.7882137298584,-0.149634882807732,7.07744741439819,0.00853734742850065,0.0,1.23672783374786,0.106006979942322,5.33333349227905,6.32124996185303,0.0,0.0,34.0400009155273
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,2.0,286.128723144531,1.0,276.873443603516,0.333333343267441,0.0,1.59054148197174,74.0,2.37841415405273,0.364665746688843,1.0,11.3234071731567,-0.197417542338371,46.5299987792969,0.142576977610588,1.0,158.081512451172,4.83950614929199,5.3326244354248,-0.0012507796054706,9.32836818695068,0.0809659138321877,0.0,2.63764429092407,0.0691153258085251,5.87755107879639,9.10283660888672,0.0,5.66418409347534,252.029998779297
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,439.604064941406,0.0,412.755950927734,11.2405834197998,0.0,2.12520051002502,122.0,0.0,0.0296331718564034,0.0,10.3599882125854,-0.0120891109108925,26.0200004577637,0.0,7.0,267.09033203125,9.0,7.23420429229736,-0.00252518872730434,9.16618537902832,0.0,0.0,4.61535501480103,-0.000196016044355929,9.14285755157471,7.16618537902832,0.0,6.16618537902832,810.010009765625
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,1.0,394.074005126953,1.0,460.730743408203,0.0,,0.0,117.0,2.62074136734009,0.530645072460175,5.0,21.284688949585,-0.0486977845430374,17.0699996948242,0.589825451374054,0.0,359.067779541016,4.02216053009033,5.87542104721069,-0.115525901317596,16.2410182952881,0.608447432518005,6.0,2.96928858757019,-0.193730890750885,1.77514791488647,36.6537818908691,0.0,28.9590225219727,40.060001373291
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,1.0,233.709915161133,1.0,211.933090209961,5.67623996734619,0.0,1.91925978660583,54.0,0.0,0.132066652178764,0.0,7.77446889877319,-0.0442661456763744,17.0699996948242,0.0,4.0,86.8716125488281,6.0,4.81402587890625,-0.0192883871495724,6.33209180831909,0.0,0.0,2.85105729103088,-0.00233784900046885,6.0,4.33209180831909,0.0,3.33209204673767,282.010009765625
+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%29,0.0,902.191467285156,0.0,1052.16345214844,3.14734530448914,,2.70229744911194,208.0,6.85405731201172,0.422109037637711,5.0,18.6833953857422,-0.309886932373047,51.0499992370605,1.08976674079895,1.0,1047.15185546875,4.7039999961853,9.65008163452148,0.124199606478214,18.9928302764893,1.63325119018555,3.0,5.16204738616943,0.0409429334104061,2.83111119270325,25.2652988433838,0.0,21.6570148468018,784.039978027344
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,184.655426025391,0.0,168.299468994141,0.0,0.0,1.41421353816986,29.0,1.0,0.0238622296601534,1.0,7.13445711135864,0.00603731954470277,32.5900001525879,0.228824555873871,1.0,19.2929401397705,3.20000004768372,4.10153388977051,-0.0113967172801495,5.719651222229,0.0707106813788414,0.0,1.98426699638367,-0.00616778479889035,3.0,4.8303689956665,0.0,1.33209192752838,166.020004272461
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,425.904693603516,0.0,455.539001464844,3.30192732810974,,2.30940103530884,100.0,5.65685415267944,0.300861477851868,6.0,11.5489377975464,-0.169206961989403,18.4599990844727,0.293217599391937,0.0,221.301391601562,4.0,6.1258978843689,0.0110401967540383,11.3283681869507,0.281063169240952,2.0,3.04611206054688,-0.00510398484766483,2.28571438789368,12.3283681869507,,6.66418409347534,310.019989013672
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,1.0,39.1578178405762,1.0,26.5063018798828,0.0,0.0,1.0,6.0,0.0,0.133489936590195,0.0,3.77446913719177,-0.0432371459901333,17.0699996948242,0.0,0.0,0.0,2.0,1.98559856414795,-0.0235078223049641,2.33209204673767,0.0,0.0,0.813052535057068,0.0,0.0,0.0,0.0,0.0,30.0100002288818
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.0,594.426696777344,0.0,684.901794433594,4.74510288238525,,1.45452690124512,83.0,7.38313722610474,0.0510554276406765,5.0,10.3599882125854,-0.0239434111863375,12.8900003433228,0.778156936168671,0.0,304.895080566406,2.55999994277954,6.09385824203491,-0.00264249811880291,11.3323707580566,1.02590227127075,2.0,3.70517730712891,0.000813149963505566,1.12000000476837,12.498556137085,0.0,6.16618537902832,394.010009765625
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,121.218475341797,0.0,101.745040893555,1.0,0.0,0.81649661064148,24.0,0.0,0.215468630194664,0.0,6.13445711135864,-0.112928450107574,35.25,0.0,0.0,18.3813076019287,4.0,3.3998122215271,-0.0419638343155384,4.8303689956665,0.0,0.0,1.60517168045044,0.0695609524846077,4.0,2.55346608161926,0.0,1.16618525981903,149.020004272461
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,370.547027587891,0.0,377.6416015625,0.0,,1.0,72.0,1.41421353816986,0.157751485705376,0.0,12.6289024353027,-0.112928420305252,76.75,0.376960664987564,0.0,266.973541259766,4.76033067703247,6.03434610366821,0.091986671090126,10.744101524353,0.366807729005814,0.0,2.95896434783936,-0.0836131647229195,4.48000001907349,12.5744714736938,,11.4906749725342,310.049987792969
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.0,268.96923828125,0.0,282.950836181641,1.0,0.0,1.63299322128296,42.0,2.82842707633972,0.159664884209633,0.0,7.77446889877319,-0.0666401013731956,13.1400003433228,0.253933906555176,4.0,28.812068939209,1.85185182094574,4.56294870376587,-0.0237717218697071,7.66418409347534,0.321975260972977,2.0,2.31893181800842,0.00953202974051237,1.1851851940155,4.0,0.0,1.0,183.009994506836
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,835.916625976562,0.0,1007.58856201172,10.6222019195557,0.0,0.0,114.0,14.9869928359985,0.00296517228707671,6.0,12.0,0.000119040858407971,0.0,0.878597140312195,2.0,738.217590332031,2.75,6.87831497192383,-0.00150048302020878,14.0,1.45561730861664,2.0,4.44514083862305,-0.000113204187073279,1.07015454769135,18.0,0.0,12.0,444.0
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,248.885238647461,0.0,239.039886474609,0.0,0.0,1.5,24.0,0.0,0.0295112244784832,0.0,6.35998821258545,-0.0123355714604259,26.0200004577637,0.61237245798111,0.0,0.0,1.63265311717987,4.78445720672607,-0.0018344153650105,5.16618537902832,0.20412415266037,0.0,2.26180171966553,-0.000585625995881855,5.33333349227905,3.4985556602478,0.0,0.0,294.010009765625
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.0,439.542633056641,0.0,475.014129638672,1.65096366405487,,2.33481526374817,67.0,5.85380077362061,0.0558958910405636,4.0,9.77446937561035,-0.0208174660801888,20.2299995422363,0.538695514202118,0.0,163.102615356445,2.72222232818604,5.67926454544067,-0.00371043826453388,9.33209228515625,0.553166747093201,3.0,2.96164059638977,-0.00659563671797514,1.70414197444916,10.9962759017944,,4.33209180831909,289.010009765625
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,218.053359985352,0.0,194.4990234375,0.0,2.0,0.5,19.0,1.0,0.0941488593816757,0.0,20.4255065917969,-0.0215894691646099,0.0,0.524890661239624,1.0,0.0,2.25,4.55224370956421,-0.0465281717479229,7.90347480773926,0.0,0.0,2.44203591346741,0.0210432112216949,4.0,11.6644906997681,0.0,0.0,80.0199966430664
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,2.0,286.418701171875,0.0,295.133697509766,3.30192732810974,0.0,1.63299322128296,45.0,2.82842707633972,0.0800170823931694,2.0,7.35998821258545,-0.0457325652241707,12.8900003433228,0.19245009124279,0.0,33.2477645874023,2.34375,4.25661468505859,-0.000653120339848101,7.33237028121948,0.141621857881546,1.0,2.26041460037231,0.0139208091422915,1.5,5.16618537902832,0.0,1.16618525981903,154.009994506836
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,136.854614257812,0.0,121.180557250977,3.96540641784668,0.0,0.0,38.0,0.0,0.222211331129074,0.0,7.54893827438354,-0.129923298954964,40.4599990844727,0.0,0.0,37.582691192627,5.0,3.30864071846008,-0.0055545661598444,5.66418409347534,0.0,0.0,1.58956229686737,0.0879452005028725,5.33333349227905,3.66418385505676,0.0,2.66418385505676,91.0199966430664
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,184.660980224609,0.0,166.039077758789,1.0,0.0,2.14913988113403,31.0,1.41421353816986,0.121041670441628,1.0,6.77446889877319,-0.0234890133142471,17.0699996948242,0.102062076330185,2.0,45.535831451416,3.20000004768372,4.32246208190918,-0.0351916886866093,5.33209180831909,0.102062076330185,0.0,2.26478433609009,-0.00172868056688458,5.33333349227905,3.33209204673767,0.0,2.33209204673767,195.009994506836
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,1.0,559.388549804688,1.0,608.65576171875,4.88359355926514,,2.58640933036804,113.0,6.59753942489624,0.218906715512276,5.0,12.1344566345215,-0.111241914331913,20.3099994659424,0.64373117685318,0.0,355.121734619141,4.13265323638916,6.74221324920654,0.00141615828033537,11.8306474685669,0.52207362651825,2.0,3.46377849578857,0.00654703052714467,2.5,13.9965543746948,,8.8303689956665,374.019989013672
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,131.132263183594,0.0,142.889984130859,0.0,0.0,0.0,57.0,0.0,0.700770199298859,0.0,19.7867336273193,-0.209085613489151,20.2299995422363,0.380759596824646,1.0,74.4488525390625,2.55999994277954,4.29235076904297,-0.163278713822365,12.8228025436401,0.252803862094879,0.0,1.96944260597229,-0.229183882474899,3.11111116409302,22.1332111358643,0.0,22.5183963775635,31.0699996948242
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,1287.28576660156,0.0,1416.76000976562,3.96540641784668,,0.0,98.0,6.87156677246094,0.128229409456253,4.0,185.032363891602,-0.0819448977708817,0.0,3.34250426292419,0.0,1282.66845703125,4.296875,12.3199453353882,0.0216234512627125,34.6107025146484,3.76210188865662,2.0,6.94027423858643,0.0366938784718513,2.49307489395142,61.2214050292969,,81.8321075439453,192.039993286133
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,567.588928222656,0.0,613.4287109375,6.94562911987305,,1.24381601810455,129.0,7.42840480804443,0.256491959095001,7.0,13.5489377975464,-0.0358455255627632,34.1399993896484,0.380757808685303,1.0,458.708984375,4.88888883590698,6.91035461425781,-0.0673552751541138,12.6641836166382,0.426263362169266,1.0,3.776038646698,-0.0819917395710945,3.515625,14.3283681869507,,13.1028366088867,352.019989013672
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,420.462036132812,0.0,448.896850585938,3.96540641784668,,0.0,54.0,4.29827976226807,0.0446741841733456,6.0,16.0727424621582,-0.00941025465726852,26.0200004577637,0.474189519882202,0.0,82.1770858764648,2.51999998092651,5.0206446647644,-0.0216286946088076,10.1179227828979,0.35610568523407,2.0,2.68297219276428,0.00899337232112885,1.48760330677032,14.6781177520752,,4.11792278289795,140.020004272461
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,816.74267578125,0.0,928.669799804688,0.0,,0.0,89.0,3.04182171821594,0.185866162180901,6.0,42.6254844665527,-0.0116745391860604,20.2299995422363,1.80107724666595,0.0,501.830200195312,3.1640625,8.06013774871826,-0.0748303830623627,19.1390419006348,2.0223650932312,5.0,4.06874370574951,-0.04653699696064,1.60000002384186,59.3483276367188,0.0,38.4285202026367,59.0499992370605
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,427.7392578125,0.0,488.227203369141,7.32539033889771,0.0,0.0,54.0,0.0,0.193961963057518,0.0,8.7199764251709,-0.121226221323013,6.48000001907349,0.670820415019989,0.0,0.0,1.75,5.1370677947998,-0.096980981528759,9.99711132049561,0.774341642856598,0.0,3.39736652374268,0.121226221323013,0.800000011920929,7.35998821258545,2.0,0.0,385.019989013672
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,870.779846191406,0.0,1020.03991699219,0.0,,0.0,141.0,3.04182171821594,0.230233624577522,6.0,41.956111907959,0.044019591063261,68.2799987792969,1.28204202651978,0.0,1044.51696777344,4.88842964172363,9.00645065307617,-0.0371074005961418,23.4014472961426,2.11044883728027,5.0,4.45570087432861,-0.178449273109436,2.57142853736877,49.8009910583496,0.0,80.798454284668,46.0900001525879
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,1149.38122558594,0.0,1262.38073730469,17.7703399658203,,0.0,263.0,8.5883092880249,0.097083754837513,10.0,22.9022216796875,-0.00285434722900391,36.2799987792969,0.653543412685394,0.0,1124.48022460938,6.66666650772095,9.46307468414307,-0.0494074895977974,22.8959693908691,0.948285043239594,2.0,6.10874891281128,0.00151879992336035,4.42361116409302,25.3433246612549,,23.0075092315674,721.02001953125
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,1.0,689.514099121094,0.0,768.424743652344,1.65096366405487,,0.608220219612122,110.0,6.6689920425415,0.335371613502502,5.0,28.9744453430176,-0.202686637639999,26.2999992370605,0.77947860956192,0.0,566.345581054688,4.296875,7.81633424758911,0.118386186659336,16.8997497558594,0.866591334342957,3.0,3.93842387199402,-0.113509379327297,2.49307489395142,27.4191474914551,0.0,25.0475521087646,192.039993286133
+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%2C1-3H3,1.0,1180.94067382812,0.0,1337.33093261719,6.41050004959106,,5.12322807312012,199.0,11.7720756530762,0.433464467525482,4.0,27.6216793060303,-0.272866606712341,29.5400009155273,1.07702970504761,2.0,1867.35388183594,8.22684288024902,11.9580812454224,0.0924912318587303,21.446569442749,1.65428960323334,3.0,6.6851634979248,-0.09268007427454,3.99583768844604,35.5335540771484,,36.8369598388672,1138.0400390625
+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-1,0.0,779.082092285156,0.0,816.255615234375,6.08364343643188,,0.0419208556413651,-64771104.0,3.04182171821594,0.510316610336304,0.0,25.5856170654297,-0.459405243396759,74.8099975585938,1.77338039875031,6.0,347.911804199219,6.66666650772095,10.1857128143311,0.290989756584167,26.2224311828613,1.64145445823669,1.0,5.85579395294189,-0.0873698890209198,8.81660938262939,15.3286466598511,,7.16618537902832,784.059997558594
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,1512.39709472656,0.0,1661.36511230469,0.5,,0.0,76.0,5.11154460906982,0.0684312433004379,6.0,342.690460205078,-0.0143573796376586,20.2299995422363,1.82985210418701,0.0,863.8642578125,2.93877553939819,11.2083024978638,-0.0240753702819347,39.0298500061035,4.58729219436646,4.0,5.6815013885498,0.00416395533829927,1.75,97.2092590332031,,367.945831298828,79.0400009155273
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.0,1342.4404296875,1.0,1614.43933105469,0.200000002980232,1.0,1.26753270626068,566.0,6.09323167800903,0.867011725902557,6.0,46.7760009765625,-0.373398035764694,26.2999992370605,2.95671677589417,0.0,1825.26159667969,8.02469158172607,15.0352993011475,0.00934505928307772,35.0205078125,2.85223865509033,6.0,8.0116662979126,-0.103439927101135,4.6094183921814,72.014289855957,0.0,56.5101928710938,1062.09997558594
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,1.0,487.621490478516,1.0,523.408508300781,5.92675113677979,,1.59817707538605,125.0,7.00378656387329,0.28016585111618,5.0,12.5489377975464,-0.125993624329567,26.2999992370605,0.277074754238129,0.0,312.119781494141,4.79289960861206,6.41035461425781,-0.0198973249644041,11.9962759017944,0.298623740673065,2.0,3.54565072059631,0.0195649471133947,2.84444451332092,13.3283681869507,,8.99627590179443,331.019989013672
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,1068.56359863281,0.0,1207.08374023438,13.9952611923218,,0.0,183.0,8.07939052581787,0.0771452113986015,12.0,20.9022216796875,-0.00887974072247744,36.2799987792969,0.800647616386414,0.0,1030.66931152344,5.18559551239014,8.04886054992676,-0.0229436829686165,20.8959693908691,0.995038092136383,2.0,5.04247331619263,-0.00665261410176754,2.75,26.0075092315674,0.0,18.6679382324219,443.019989013672
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,189.199462890625,0.0,166.870544433594,3.96540641784668,0.0,1.80720400810242,38.0,0.0,0.0834003686904907,0.0,6.77446889877319,-0.0336307436227798,20.2299995422363,0.0,3.0,50.9433059692383,5.0,4.2756404876709,-0.00744553282856941,5.33209180831909,0.0,0.0,2.52333450317383,-0.000603174441494048,5.33333349227905,3.33209204673767,0.0,2.33209204673767,259.010009765625
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,313.070739746094,0.0,332.325347900391,3.30192732810974,,0.0,58.0,5.65685415267944,0.079175665974617,6.0,9.8620319366455,-0.0237016510218382,26.0200004577637,0.183850407600403,0.0,62.6226692199707,2.51999998092651,4.26471567153931,-0.00582321966066957,8.74797058105469,0.144998252391815,2.0,2.29902458190918,-0.00221608229912817,1.79999995231628,8.49594116210938,,2.74797034263611,140.020004272461
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,2.0,224.373260498047,1.0,211.702728271484,1.31037068367004,0.0,1.10520946979523,63.0,1.65096366405487,0.375927805900574,1.0,10.3234071731567,-0.205221518874168,46.5299987792969,0.0680413842201233,0.0,104.007804870605,5.14285707473755,4.46238088607788,-0.00877491198480129,8.32836818695068,0.0481125228106976,0.0,2.21007466316223,0.0888329669833183,5.0,7.77074480056763,0.0,4.66418409347534,169.029998779297
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,362.83056640625,0.0,420.418487548828,0.0,,0.0,102.0,0.0,0.414049416780472,6.0,19.8702087402344,-0.00516444118693471,26.0200004577637,0.560362696647644,0.0,268.025238037109,3.3950617313385,5.46717262268066,-0.201399818062782,15.0751104354858,0.534441113471985,6.0,2.73358631134033,-0.099931813776493,1.5625,34.8477058410645,0.0,22.7725963592529,64.0599975585938
+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-1,3.0,1055.51342773438,1.0,1219.2236328125,2.40685200691223,0.0,4.24663543701172,-359738400.0,5.3810887336731,0.486093074083328,1.0,23.7071685791016,-0.320739209651947,85.0800018310547,1.64073133468628,3.0,1564.65380859375,7.55555534362793,9.73301696777344,0.322858929634094,18.6610164642334,2.16964840888977,0.0,5.47358846664429,-0.462005227804184,3.52617073059082,34.3180313110352,0.0,36.7520942687988,850.059997558594
+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%2C5H2,0.0,1132.21166992188,0.0,1292.93566894531,6.12024211883545,,0.0,230.0,16.2881202697754,0.161042869091034,10.0,33.9744453430176,-0.0528305321931839,40.4599990844727,1.06082081794739,1.0,1218.66540527344,5.76000022888184,10.3334226608276,0.00984272826462984,22.5676593780518,1.2750768661499,6.0,5.76428174972534,-0.00551478983834386,3.48444437980652,33.7994995117188,0.0,27.1353168487549,512.039978027344
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,418.973693847656,0.0,403.010223388672,6.12046384811401,0.0,3.65134453773499,105.0,3.30192732810974,0.119859524071217,1.0,10.7744693756104,-0.0240960605442524,17.0699996948242,0.144337564706802,6.0,278.776824951172,7.11111116409302,7.15088891983032,-0.0320906601846218,9.33209228515625,0.153093114495277,0.0,4.32544469833374,-0.00358918169513345,7.0,8.66418361663818,0.0,7.66418409347534,639.010009765625
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,2.0,3426.56909179688,10.0,4018.89721679688,20.6013145446777,0.0,10.0068845748901,1539.0,26.9369201660156,1.57714867591858,10.0,60.4280853271484,-0.595368981361389,52.5999984741211,4.62308788299561,16.0,6469.96630859375,17.6399993896484,29.2009086608887,-0.0931890979409218,59.1438407897949,6.98407697677612,0.0,17.0175914764404,-0.405393540859222,11.2753019332886,99.3896560668945,0.0,117.581680297852,8786.1396484375
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,1027.05688476562,0.0,1098.83435058594,0.0,6.0,0.0,-2064771072.0,0.0,0.426843076944351,0.0,65.5999298095703,-0.146236464381218,40.4599990844727,7.94174385070801,0.0,0.0,6.25,14.1977872848511,-0.164087653160095,26.3746089935303,2.54448986053467,0.0,6.34889364242554,0.096902571618557,9.67901229858398,59.0127639770508,0.0,0.0,628.090026855469
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,911.908203125,0.0,1031.66455078125,8.5731258392334,,0.0,255.0,11.7915306091309,0.209698066115379,12.0,27.3961486816406,-0.0465331822633743,43.3699989318848,0.648405492305756,0.0,951.216979980469,6.25,9.424654006958,-0.0668845921754837,21.8890380859375,0.692980468273163,4.0,5.21266746520996,-0.0452144332230091,3.72889423370361,30.4460468292236,,24.8255977630615,404.049987792969
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,1.0,262.653900146484,1.0,245.887252807617,1.65096366405487,0.0,2.80396580696106,45.0,2.38110160827637,0.0797122344374657,1.0,7.77446889877319,-0.0302930995821953,20.2299995422363,0.149071201682091,3.0,91.2363204956055,4.16666650772095,4.7232346534729,-0.00931228045374155,6.33209180831909,0.127240225672722,0.0,2.61513566970825,-0.000220820147660561,3.83999991416931,5.66418409347534,0.0,3.33209204673767,282.010009765625
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,2.0,876.019409179688,0.0,995.768615722656,0.0,5.0,0.0,89.0,0.0,0.240552440285683,3.0,49.923755645752,-0.0794284120202065,12.8900003433228,1.91557288169861,0.0,548.621520996094,3.1640625,8.61668109893799,-0.0548325553536415,21.0910568237305,2.25116658210754,5.0,4.28194713592529,-0.0143004897981882,1.60000002384186,68.5156402587891,0.0,50.1002349853516,11.0600004196167
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,614.430541992188,0.0,587.484558105469,17.1586456298828,0.0,2.24067330360413,216.0,0.0,0.0296331718564034,0.0,13.3599882125854,-0.0120891109108925,26.0200004577637,0.0,10.0,440.006530761719,12.0,9.35552501678467,-0.00252518872730434,12.1661853790283,0.0,0.0,6.11535501480103,-0.000196016044355929,12.0,10.1661853790283,0.0,9.16618537902832,1365.01000976562
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0,626.899536132812,0.0,697.917297363281,0.333333343267441,,0.577350258827209,97.0,5.65685415267944,0.27363920211792,6.0,27.9744453430176,-0.101181469857693,29.4599990844727,0.968455731868744,0.0,404.024444580078,3.59999990463257,7.27794933319092,-0.0620768368244171,15.8997507095337,0.841096341609955,4.0,3.62457323074341,0.0183037575334311,1.9753086566925,32.6225395202637,0.0,19.7637214660645,179.039993286133
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,2.0,392.719024658203,0.0,383.820404052734,1.65096366405487,0.0,2.27727842330933,124.0,1.66881787776947,0.452416032552719,0.0,13.3234071731567,-0.276787459850311,35.5299987792969,0.244929805397987,0.0,251.399200439453,6.69421482086182,7.05317211151123,0.0146207818761468,11.6604595184326,0.122160486876965,0.0,3.58493375778198,0.125734999775887,6.40000009536743,12.434928894043,0.0,7.99627590179443,466.029998779297
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,1020.95574951172,0.0,1272.05615234375,1.0,0.0,2.13982629776001,87.0,2.94168281555176,0.156807482242584,1.0,56.0325584411621,-0.028880937024951,17.0699996948242,5.27369070053101,3.0,387.035797119141,2.07939505577087,9.44112300872803,-0.0642595514655113,18.9847679138184,8.7316255569458,0.0,5.51050281524658,0.0177376549690962,0.734693884849548,49.1483688354492,0.0,30.6069774627686,652.02001953125
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,427.403930664062,0.0,438.240386962891,5.08567523956299,0.0,0.0,60.0,3.04182171821594,0.201386258006096,0.0,52.0325584411621,-0.0879903137683868,9.22999954223633,0.398121684789658,4.0,144.529846191406,3.11111116409302,6.48509359359741,-0.0628165900707245,14.3168592453003,0.504103541374207,0.0,4.22960424423218,0.0685847923159599,1.79999995231628,20.8467426300049,0.0,14.3053512573242,305.019989013672
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,103.269302368164,0.0,84.2656784057617,0.0,0.0,0.0,9.0,0.0,0.0596734099090099,0.0,4.71997594833374,-0.0337235257029533,29.2600002288818,0.0,0.0,0.0,1.33333337306976,3.02456378936768,0.0038868214469403,3.69235849380493,0.0,0.0,1.15262603759766,0.0,,0.0,1.0,0.0,109.019996643066
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.0,574.026794433594,0.0,633.110595703125,6.94562911987305,,3.42215824127197,99.0,3.53277564048767,0.0841167643666267,0.0,11.7744693756104,-0.0306191369891167,20.2299995422363,0.765472948551178,5.0,403.102691650391,3.59999990463257,6.41131544113159,-0.0113081112504005,11.3320922851562,0.707322776317596,1.0,3.42296552658081,1.08727454062318e-05,2.21453285217285,14.9962759017944,,9.66418361663818,331.010009765625
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,2.0,617.683654785156,0.0,611.20849609375,6.99169063568115,0.0,3.26492476463318,288.0,5.05460739135742,0.541708528995514,0.0,19.0978755950928,-0.319130003452301,52.5999984741211,0.16666667163372,6.0,540.671936035156,11.484375,10.2898473739624,0.159650325775146,16.9925518035889,0.159517794847488,0.0,6.01516723632812,-0.0796636641025543,11.324444770813,17.6567363739014,0.0,16.6567363739014,1129.0400390625
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,1.0,782.235107421875,1.0,869.837524414062,13.1246004104614,,0.0,240.0,11.2071380615234,0.254161566495895,11.0,16.5489387512207,-0.10690625756979,26.2999992370605,0.375571042299271,0.0,682.738464355469,5.91499996185303,8.08999919891357,-0.025341933593154,16.9962768554688,0.420131891965866,3.0,4.66467666625977,0.018451664596796,3.5,19.9925518035889,,14.3283681869507,466.019989013672
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,1.0,436.058807373047,0.0,418.575042724609,9.33325862884521,0.0,2.07099652290344,139.0,2.07099652290344,0.191857397556305,0.0,12.5489377975464,-0.0930832847952843,37.2999992370605,0.0456435456871986,7.0,282.629791259766,8.10000038146973,7.30520915985107,0.00166334968525916,10.6641836166382,0.0322748608887196,0.0,4.48839092254639,-0.00427390495315194,10.0,8.66418361663818,0.0,7.66418409347534,674.02001953125
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,311.625305175781,0.0,321.555725097656,1.65096366405487,0.0,1.04004192352295,45.0,1.65096366405487,0.136016860604286,0.0,7.71997594833374,-0.0657647103071213,24.0599994659424,0.246399641036987,1.0,36.9691848754883,2.34375,4.69867038726807,-0.0698919892311096,7.66474103927612,0.246399641036987,0.0,2.83493375778198,0.0654624551534653,1.5,5.52617311477661,0.0,1.0,319.019989013672
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,366.640869140625,0.0,391.148651123047,3.30192732810974,,1.15470051765442,77.0,5.65685415267944,0.205934926867485,6.0,10.5489377975464,-0.100861392915249,29.4599990844727,0.232675105333328,0.0,137.953765869141,3.23966932296753,5.16486310958862,0.0023791769053787,9.99627590179443,0.208409935235977,2.0,2.65734648704529,-0.00613918621093035,2.0,10.3283681869507,,4.66418409347534,217.020004272461
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,891.723876953125,1.0,1008.93151855469,16.6514511108398,,0.0,194.0,9.06131935119629,0.194485813379288,12.0,16.1344566345215,-0.144476518034935,20.3099994659424,0.508158028125763,0.0,989.300842285156,5.91499996185303,8.20631504058838,0.0687392055988312,16.8306484222412,0.688711643218994,2.0,4.76248216629028,-0.00953247118741274,2.98224854469299,21.3289241790771,,19.660737991333,519.02001953125
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,370.242767333984,0.0,389.223419189453,6.67872285842896,0.0,0.0,81.0,0.0,0.366603791713715,0.0,10.9089260101318,-0.185292974114418,32.7000007629395,0.335410207509995,0.0,168.480224609375,3.92000007629395,5.54531621932983,-0.176175087690353,10.4948320388794,0.378457903862,0.0,3.34226131439209,0.261632174253464,2.38016533851624,9.10693168640137,1.0,5.99627590179443,412.029998779297
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,153.893508911133,0.0,128.948272705078,0.5,0.0,2.30940103530884,24.0,0.0,0.0641189962625504,0.0,5.35998821258545,-0.035101056098938,12.0299997329712,0.0,0.0,23.8931541442871,4.0,3.91421365737915,-0.000969520420767367,4.33237028121948,0.0,0.0,2.12132024765015,0.00359972799196839,4.0,2.0,0.0,1.0,205.009994506836
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,160.477310180664,0.0,141.305999755859,0.0,1.0,0.5,19.0,1.0,0.133770808577538,0.0,13.4872226715088,-0.0292726382613182,20.2299995422363,0.207019671797752,1.0,0.0,2.25,3.8655641078949,-0.066565178334713,6.28382921218872,0.0,0.0,2.04558110237122,0.0289524141699076,4.0,6.88372325897217,0.0,0.0,101.019996643066
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,1.0,708.262084960938,3.0,767.863159179688,8.56995296478271,,2.99836802482605,173.0,7.17834424972534,0.2192153185606,7.0,14.1344566345215,-0.110812060534954,20.3099994659424,0.660003066062927,0.0,567.505798339844,5.671875,7.89691400527954,-0.00191934884060174,13.8306474685669,0.572937726974487,2.0,4.13044548034668,0.00298407627269626,3.70370364189148,15.6644620895386,,11.4982776641846,520.02001953125
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,402.924194335938,0.0,380.191986083984,11.2405834197998,0.0,2.12520051002502,122.0,0.0,0.09846381098032,0.0,10.3599882125854,-0.0162158533930779,23.7900009155273,0.0,7.0,242.073608398438,9.0,6.8969612121582,-0.0282709784805775,9.16618537902832,0.0,0.0,4.28426694869995,-0.00442190608009696,9.14285755157471,7.16618537902832,0.0,6.16618537902832,586.010009765625
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,498.044982910156,0.0,534.559753417969,3.96540641784668,2.0,0.0,54.0,4.29827976226807,0.0880997404456139,0.0,23.4255065917969,-0.0181152038276196,0.0,1.36202049255371,6.0,93.9672698974609,2.51999998092651,6.25091457366943,-0.0434028655290604,11.9034748077393,1.23035514354706,0.0,3.9591372013092,0.0181152038276196,1.48760330677032,23.519702911377,0.0,5.90347480773926,268.019989013672
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,1.0,492.451721191406,0.0,529.390014648438,3.30192732810974,,0.894427180290222,115.0,6.29469060897827,0.186470657587051,6.0,12.9089260101318,-0.090660572052002,52.8199996948242,0.259400397539139,0.0,331.091003417969,4.13265323638916,6.15104198455811,0.0124858040362597,11.9965543746948,0.290459334850311,2.0,3.21579432487488,-0.00854060240089893,3.26530623435974,12.3286466598511,,9.16246128082275,290.029998779297
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,314.575714111328,0.0,283.869598388672,5.67623996734619,2.0,0.0,54.0,0.0,0.0881138369441032,0.0,22.4255065917969,-0.0356913544237614,0.0,0.0,3.0,125.920036315918,6.0,5.80332088470459,-0.00647038081660867,9.90347480773926,0.0,0.0,3.60356736183167,0.00551068084314466,6.0,7.90347480773926,0.0,6.90347480773926,214.020004272461
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,1.0,292.715423583984,1.0,272.423522949219,0.5,2.0,1.15470051765442,29.0,2.0,0.0995632782578468,1.0,21.4255065917969,-0.0247477497905493,0.0,0.492027997970581,1.0,31.3406753540039,3.20000004768372,4.83670091629028,-0.0502453856170177,8.90347480773926,0.214285716414452,0.0,2.60626721382141,0.0247305855154991,3.0,15.6162281036377,0.0,2.95173740386963,91.0199966430664
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.0,349.575714111328,0.0,370.606842041016,1.65096366405487,1.0,0.0,58.0,4.24264049530029,0.166302517056465,3.0,16.8472099304199,-0.094686470925808,33.1199989318848,0.260291039943695,0.0,74.6244888305664,2.51999998092651,4.76037120819092,0.0145000005140901,10.6161994934082,0.198185533285141,2.0,2.47171783447266,0.020989254117012,1.79999995231628,12.2243795394897,0.0,4.28382921218872,88.0299987792969
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,116.942230224609,0.0,99.5531692504883,2.38110160827637,0.0,1.65096366405487,24.0,0.0,0.10556672513485,0.0,5.77446889877319,-0.028407771140337,20.2299995422363,0.0,1.0,15.4492664337158,4.0,2.93877744674683,-0.0412524342536926,4.33209180831909,0.0,0.0,1.45845627784729,0.0137354787439108,4.0,2.33209204673767,0.0,1.33209192752838,80.0100021362305
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,1.0,392.147521972656,0.0,414.675811767578,2.38110160827637,1.0,1.04004192352295,54.0,3.30192732810974,0.102226622402668,4.0,16.0727424621582,-0.0610577873885632,12.8900003433228,0.296793252229691,0.0,116.230491638184,2.51999998092651,5.31315803527832,0.00928178243339062,10.2841081619263,0.397264182567596,2.0,2.75817728042603,0.0059094768948853,1.79999995231628,11.0696601867676,0.0,6.90347480773926,140.020004272461
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,541.212829589844,0.0,610.684143066406,4.25141477584839,,0.0,217.0,9.28654956817627,0.160057216882706,5.0,23.7566547393799,-0.0828894302248955,12.8900003433228,0.330676555633545,1.0,286.402221679688,4.88842964172363,5.48866558074951,0.0397389568388462,21.1112442016602,0.424865543842316,2.0,3.26449775695801,-0.0335560068488121,2.76543211936951,22.9952640533447,0.0,20.3326797485352,415.059997558594
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,621.145935058594,0.0,685.753173828125,3.30192732810974,,3.46410155296326,99.0,5.65685415267944,0.0558812282979488,5.0,11.7744693756104,-0.0179858915507793,20.2299995422363,1.29831671714783,0.0,406.163848876953,3.1640625,7.25661468505859,-0.0117854103446007,11.3320922851562,1.22111892700195,2.0,3.79497408866882,-0.00129163509700447,2.5,13.6641836166382,,8.33209228515625,515.010009765625
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,1.0,255.379318237305,0.0,238.723480224609,1.65096366405487,0.0,1.94416129589081,87.0,0.965489387512207,0.454492509365082,0.0,11.3234071731567,-0.253198981285095,35.5299987792969,0.0589255653321743,0.0,141.299301147461,6.125,5.84606504440308,-0.0359141528606415,9.66045951843262,0.0416666679084301,0.0,2.98138046264648,0.155779883265495,8.0,7.10656118392944,0.0,5.99627590179443,328.029998779297
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,1.0,490.016387939453,0.0,536.364807128906,3.96540641784668,,0.0,76.0,5.55315780639648,0.115811832249165,5.0,11.4944448471069,-0.0546653680503368,70.0999984741211,0.391476660966873,0.0,292.952880859375,3.40828394889832,5.33396482467651,0.0152388690039515,10.6644620895386,0.412392318248749,2.0,2.83963227272034,-0.0430179908871651,1.99111115932465,13.4951105117798,,10.0761938095093,234.029998779297
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,601.544189453125,0.0,648.765014648438,9.24752616882324,,3.33267259597778,185.0,4.14645862579346,0.412769913673401,5.0,22.9738216400146,-0.308421969413757,45.3400001525879,0.62212473154068,0.0,650.064086914062,6.55401659011841,9.40397262573242,0.188202619552612,24.5487785339355,0.967409491539001,1.0,5.55237483978271,-0.0927392691373825,4.57142877578735,26.6400032043457,,24.4785995483398,814.039978027344
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,250.831970214844,0.0,235.709167480469,0.0,0.0,0.0,38.0,0.0,0.159664884209633,0.0,7.77446889877319,-0.0676874592900276,9.22999954223633,0.272165536880493,2.0,115.01490020752,3.06122446060181,5.56294870376587,-0.0312090422958136,6.66418409347534,0.544331073760986,0.0,2.78080558776855,0.0148746417835355,6.0,4.0,0.0,4.0,358.010009765625
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,1.0,384.123138427734,0.0,403.256988525391,7.73231601715088,0.0,0.0,-1474836480.0,2.00414514541626,0.380399882793427,0.0,20.6216793060303,-0.199464559555054,40.1300010681152,0.318447262048721,3.0,213.443450927734,5.625,6.54334783554077,-0.108492955565453,11.1627397537231,0.342844903469086,0.0,3.41117024421692,0.192170277237892,4.44444465637207,10.2731170654297,0.0,8.32836818695068,251.039993286133
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,200.150161743164,0.0,170.222457885742,2.38110160827637,2.0,0.0,24.0,0.0,0.0903814658522606,0.0,20.4255065917969,-0.0295781865715981,0.0,0.0,1.0,26.7819194793701,4.0,4.38910722732544,0.00195493409410119,7.90347480773926,0.0,0.0,2.60356736183167,-0.0432625934481621,4.0,5.90347480773926,0.0,8.71275329589844,80.0199966430664
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,369.583862304688,0.0,406.441741943359,3.96540641784668,,0.0,76.0,4.29827976226807,0.124826036393642,6.0,12.6833953857422,0.00100652617402375,54.3699989318848,0.299661338329315,0.0,197.748870849609,3.40828394889832,5.02032470703125,-0.0434985980391502,11.6052093505859,0.301945507526398,2.0,2.6397123336792,-0.0589735992252827,1.99111115932465,14.8783884048462,,11.3755836486816,135.039993286133
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,297.102661132812,0.0,277.687622070312,3.96540641784668,0.0,2.95573782920837,65.0,1.80720400810242,0.121041655540466,1.0,8.77446937561035,-0.0234891343861818,17.0699996948242,0.102062076330185,4.0,139.993743896484,5.14285707473755,5.73667526245117,-0.0351925380527973,7.33209180831909,0.0721687823534012,0.0,3.26478433609009,-0.00172985868994147,7.19999980926514,5.33209180831909,0.0,4.33209180831909,385.010009765625
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,465.98779296875,0.0,499.026611328125,3.96540641784668,,0.0,54.0,4.29827976226807,0.0556336343288422,6.0,23.4255065917969,-0.0115326186642051,0.0,0.749118208885193,0.0,88.9577713012695,2.51999998092651,5.57718801498413,-0.0274435672909021,11.9034748077393,0.541612565517426,2.0,2.96124362945557,0.0115326186642051,1.48760330677032,23.519702911377,0.0,5.90347480773926,88.0199966430664
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,136.439117431641,0.0,115.504119873047,2.38110160827637,0.0,1.65096366405487,24.0,0.0,0.0834003686904907,0.0,5.77446889877319,-0.0336307398974895,20.2299995422363,0.0,2.0,18.4910640716553,4.0,3.5685338973999,-0.00744548672810197,4.33209180831909,0.0,0.0,2.02333450317383,-0.000602977932430804,4.0,2.33209204673767,0.0,1.33209192752838,176.009994506836
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,1.0,415.324676513672,1.0,458.114013671875,2.7494592666626,,0.0,84.0,7.30836629867554,0.253882646560669,5.0,12.3234071731567,-0.0735588893294334,57.5299987792969,0.354624956846237,0.0,210.604507446289,3.40828394889832,5.11207675933838,0.0026200816500932,10.9962759017944,0.33730536699295,3.0,2.70962476730347,-0.107116654515266,1.99111115932465,14.3246440887451,,9.87730598449707,166.029998779297
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,186.413360595703,0.0,168.843612670898,0.5,0.0,2.30940103530884,29.0,2.0,0.119878880679607,1.0,6.77446889877319,-0.0240364763885736,17.0699996948242,0.20412415266037,2.0,25.5056571960449,3.20000004768372,4.32246208190918,-0.0320155173540115,5.33209180831909,0.102062076330185,0.0,2.32544445991516,-0.00395995611324906,3.0,4.66418409347534,0.0,1.0,195.009994506836
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,627.424743652344,0.0,658.900390625,6.93297576904297,1.0,0.0,178.0,5.20517730712891,0.351793944835663,0.0,22.6216793060303,-0.274591863155365,41.8199996948242,0.299561649560928,6.0,504.453338623047,6.45333337783813,8.46366691589355,0.142489314079285,16.2803840637207,0.410568505525589,0.0,5.31649208068848,0.000657619850244373,4.6875,17.4268169403076,0.0,14.9445676803589,685.039978027344
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,1.0,344.71826171875,1.0,373.343933105469,5.08567523956299,,0.0,67.0,5.67623996734619,0.204925790429115,5.0,11.2765130996704,-0.0650073140859604,17.0699996948242,0.256233900785446,0.0,129.838806152344,3.23966932296753,4.67296409606934,-0.0019402407342568,9.91387748718262,0.239258393645287,2.0,2.54070997238159,-0.0848665088415146,1.70414197444916,12.4095392227173,,7.35305213928223,124.019996643066
+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%2C1H3,0.0,937.443603515625,0.0,972.696838378906,20.674201965332,,2.29101085662842,363.0,7.09404230117798,0.0165861845016479,5.0,17.3599872589111,-0.00550848431885242,26.0200004577637,0.33052721619606,9.0,743.310241699219,9.97229957580566,11.2507123947144,-0.00387956574559212,17.1661853790283,0.35010626912117,2.0,7.17070245742798,-0.00030823505949229,7.84000015258789,17.3323707580566,0.0,13.1661853790283,1664.01000976562
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,2.0,343.741729736328,0.0,339.413970947266,0.0,0.0,0.0,63.0,0.0,0.263841599225998,0.0,10.5489377975464,-0.178885534405708,26.2999992370605,0.357374399900436,1.0,209.351364135742,3.92000007629395,6.10095357894897,0.0834374949336052,8.99627590179443,0.237883880734444,0.0,2.9022045135498,-0.0292562339454889,4.5,9.66045951843262,0.0,6.66418409347534,328.019989013672
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,399.649078369141,0.0,423.440002441406,3.96540641784668,,2.74635624885559,54.0,4.29827976226807,0.00321694766171277,4.0,8.0,-0.000674050883390009,0.0,0.622008442878723,0.0,81.6880569458008,2.51999998092651,5.30940103530884,-0.00158949161414057,8.0,0.455341815948486,2.0,2.8273503780365,0.000674050883390009,1.48760330677032,8.0,,2.0,268.0
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,1.0,497.681640625,1.0,516.917785644531,8.36400413513184,,1.81689918041229,107.0,3.79983568191528,0.052810862660408,7.0,10.3599882125854,-0.0317377857863903,12.0299997329712,0.155150607228279,0.0,289.747436523438,4.76033067703247,5.87831497192383,0.00261268648318946,10.3323707580566,0.185395404696465,1.0,3.33073353767395,0.00293505005538464,3.11111116409302,9.49855613708496,,6.16618537902832,351.010009765625
+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%29,0.0,714.447998046875,0.0,777.054504394531,3.96540641784668,,2.27924919128418,181.0,5.91147565841675,0.423531085252762,6.0,17.6833953857422,-0.318206131458282,51.0499992370605,0.426767140626907,1.0,807.041687011719,6.55401659011841,9.09767532348633,0.129867836833,16.9928302764893,0.534531712532043,2.0,4.72455263137817,0.0344964899122715,4.57142877578735,21.2652988433838,,19.3249225616455,690.039978027344
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,412.594848632812,0.0,392.928497314453,7.47342491149902,0.0,3.4082727432251,111.0,2.00414514541626,0.121041655540466,1.0,10.7744693756104,-0.0234891343861818,17.0699996948242,0.102062076330185,6.0,249.67350769043,7.11111116409302,7.15088891983032,-0.0351925380527973,9.33209228515625,0.0721687823534012,0.0,4.26478433609009,-0.00172985868994147,9.14285755157471,7.33209180831909,0.0,6.33209180831909,639.010009765625
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0,379.875885009766,0.0,404.299652099609,3.30192732810974,,1.15470051765442,77.0,5.65685415267944,0.116166800260544,6.0,10.8620319366455,-0.0490492470562458,12.0299997329712,0.252297669649124,0.0,143.838577270508,3.23966932296753,5.18736553192139,-0.00414477195590734,9.914155960083,0.229483023285866,2.0,2.76034951210022,-0.00657655717805028,2.0,10.4959411621094,0.0,4.74797058105469,217.020004272461
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,358.569061279297,0.0,334.787200927734,9.33325862884521,0.0,2.07099652290344,96.0,0.0,0.0834003686904907,0.0,9.77446937561035,-0.0336307436227798,20.2299995422363,0.0,6.0,196.14469909668,8.0,6.3969612121582,-0.00744553282856941,8.33209228515625,0.0,0.0,4.02333450317383,-0.000603174732532352,8.0,6.33209180831909,0.0,5.33209180831909,604.010009765625
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,447.053955078125,0.0,503.501495361328,5.08567523956299,,0.0,98.0,5.67623996734619,0.36079615354538,4.0,16.8661212921143,-0.192348569631577,23.7900009155273,0.468372404575348,0.0,372.110565185547,3.80622839927673,5.89050817489624,0.0727537870407104,13.9115409851074,0.539842069149017,2.0,3.11790370941162,0.00242996960878372,2.49307489395142,19.8230819702148,,19.7346210479736,124.040000915527
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,543.285034179688,0.0,579.951843261719,6.60350227355957,,3.86195755004883,90.0,7.41257619857788,0.0024793182965368,4.0,10.0,-0.000390237284591421,0.0,0.489636152982712,2.0,336.254516601562,4.0,6.72361469268799,-0.000219105917494744,10.0,0.551917433738708,2.0,3.94268751144409,-0.00111130869481713,2.28571438789368,11.0,,7.0,486.0
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,593.140625,0.0,647.274169921875,1.65096366405487,,0.0,67.0,5.85380077362061,0.0826748162508011,6.0,32.1382598876953,-0.0155770406126976,0.0,0.940058887004852,0.0,211.006469726562,2.72222232818604,6.6337308883667,-0.0213967654854059,14.8552122116089,0.854308247566223,3.0,3.43887400627136,-0.00940181501209736,1.70414197444916,29.4231777191162,0.0,17.5679664611816,72.0299987792969
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,606.977294921875,0.0,650.386352539062,8.56995296478271,,3.93623065948486,101.0,4.02643537521362,0.0776544511318207,6.0,11.3599882125854,-0.0440445952117443,3.24000000953674,0.544181823730469,0.0,477.829650878906,4.79289960861206,7.24817848205566,-0.00365963554941118,11.498556137085,0.746198892593384,1.0,4.18095970153809,0.00728225754573941,2.5,13.3323707580566,1.0,10.1661853790283,566.010009765625
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,367.6083984375,0.0,382.603088378906,6.08364343643188,,1.34123075008392,60.0,3.04182171821594,0.0523485392332077,6.0,8.35998821258545,-0.0301160998642445,12.0299997329712,0.179558381438255,0.0,113.60391998291,3.11111116409302,4.88675117492676,0.00124404509551823,8.33237075805664,0.179558381438255,1.0,2.66068363189697,0.00247051776386797,1.79999995231628,7.33237028121948,,3.16618514060974,233.009994506836
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,206.188735961914,0.0,195.420120239258,0.0,0.0,1.0,38.0,2.0,0.254677981138229,2.0,8.54893779754639,-0.0295709408819675,34.1399993896484,0.144337564706802,1.0,84.0774383544922,3.06122446060181,4.52360343933105,-0.0769086703658104,6.66418409347534,0.203263133764267,0.0,2.11535501480103,-0.0708061456680298,6.0,4.66418409347534,0.0,5.43865299224854,154.020004272461
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,397.485626220703,0.0,433.122100830078,3.30192732810974,,0.0,88.0,5.65685415267944,0.0728546679019928,6.0,12.2689142227173,-0.00299472757615149,60.1599998474121,0.301068603992462,0.0,182.236968994141,3.40828394889832,5.15046167373657,-0.0114830313250422,11.439302444458,0.25062695145607,2.0,2.69879746437073,-0.00538881402462721,2.28571438789368,12.9931087493896,,7.66073846817017,166.039993286133
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,266.808227539062,0.0,240.595443725586,5.67623996734619,0.0,1.91925978660583,54.0,0.0,0.0296331718564034,0.0,7.35998821258545,-0.0120891109108925,26.0200004577637,0.0,4.0,105.439064025879,6.0,5.11288404464722,-0.00252518872730434,6.16618537902832,0.0,0.0,3.11535501480103,-0.000196016044355929,6.0,4.16618537902832,0.0,3.16618514060974,399.010009765625
+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%2Fs1,2.0,1986.7763671875,2.0,2449.72509765625,10.9977159500122,0.0,9.1124792098999,352.0,12.8106775283813,0.194829627871513,2.0,23.5489387512207,-0.0969144254922867,37.2999992370605,5.25473880767822,7.0,3418.43774414062,5.52268266677856,14.3217172622681,0.0143301393836737,24.6641845703125,8.56502246856689,0.0,8.81054210662842,-0.00477427337318659,2.51239681243896,47.9925537109375,0.0,41.9925537109375,2454.02001953125
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0,879.179260253906,0.0,1014.87487792969,0.0,,0.0,102.0,0.0,0.26345294713974,6.0,44.3999519348145,-0.0026102380361408,40.4599990844727,1.94658207893372,0.0,663.156982421875,3.3950617313385,8.4300012588501,-0.131546303629875,20.471134185791,2.28286099433899,6.0,4.21500062942505,-0.06011813133955,1.5625,67.7189712524414,0.0,47.624584197998,64.0599975585938
+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-1,0.0,916.628662109375,0.0,1000.74603271484,12.7214765548706,,7.08230113983154,-2064771072.0,4.73470640182495,0.111471682786942,0.0,23.0727424621582,-0.0701149702072144,0.0,2.84441614151001,5.0,915.294860839844,7.30246925354004,10.9222850799561,0.000750403909478337,14.664740562439,3.69258403778076,1.0,6.38555717468262,0.0113037824630737,4.16528940200806,19.3323707580566,0.0,15.3323707580566,1086.02001953125
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,382.605682373047,2.0,444.955505371094,5.29611921310425,0.0,0.0,40.0,7.57858276367188,0.00297404243610799,2.0,7.0,0.00018538095173426,0.0,0.620602428913116,3.0,0.0,1.23966944217682,4.43072128295898,-0.00139288359787315,8.0,0.877664387226105,0.0,3.13299322128296,-0.000279518630122766,0.489795923233032,2.0,0.0,0.0,282.0
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,717.239807128906,0.0,773.147521972656,3.53277564048767,1.0,1.19389832019806,176.0,5.98511123657227,0.300720065832138,6.0,23.6216793060303,-0.249794781208038,41.8199996948242,0.483002573251724,1.0,653.271606445312,5.77777767181396,8.82332038879395,0.169149279594421,17.2803840637207,0.584433495998383,2.0,4.65366125106812,-0.0679980739951134,4.88888883590698,20.3983058929443,0.0,20.8851184844971,494.040008544922
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,1.0,96.6699295043945,0.0,82.7786712646484,0.0,0.0,0.0,19.0,0.0,0.279182076454163,0.0,6.54893827438354,-0.17918872833252,26.2999992370605,0.0833333358168602,0.0,0.0,2.25,3.31649661064148,0.0687391087412834,4.99627590179443,0.0,0.0,1.31649661064148,-0.0291414204984903,4.0,2.33209204673767,0.0,0.0,80.0199966430664
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,540.327697753906,0.0,596.320495605469,1.0,,2.18224716186523,76.0,4.29827976226807,0.0553658790886402,3.0,10.7744693756104,-0.0235875025391579,20.2299995422363,1.00749111175537,0.0,262.988006591797,2.93877553939819,6.6019139289856,0.00337889976799488,10.3320922851562,0.985879242420197,4.0,3.38429045677185,-0.00384702370502055,1.55017304420471,15.3283681869507,,6.66418409347534,394.010009765625
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,175.262023925781,0.0,159.869140625,1.0,0.0,2.14913988113403,31.0,1.41421353816986,0.096297264099121,0.0,6.77446889877319,-0.0196815580129623,20.2299995422363,0.0912870913743973,2.0,40.8301239013672,3.20000004768372,3.80902099609375,-0.0427490584552288,5.33209180831909,0.0527046285569668,0.0,1.88602602481842,0.0116288773715496,5.33333349227905,3.33209204673767,0.0,2.33209204673767,139.009994506836
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,1.0,192.821578979492,1.0,177.770446777344,0.5,0.0,2.14913988113403,29.0,2.0,0.130912289023399,0.0,6.77446889877319,-0.0452584512531757,17.0699996948242,0.331927299499512,1.0,18.7549419403076,3.20000004768372,4.27005577087402,-0.0154173374176025,5.33209180831909,0.096225045621395,0.0,2.26174092292786,-0.00464056432247162,3.0,4.66418409347534,0.0,1.33209192752838,195.009994506836
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,1.0,1110.07092285156,0.0,1285.29052734375,6.97049140930176,,2.98093318939209,279.0,9.5262804031372,0.26007816195488,5.0,20.6289024353027,-0.158165335655212,77.2300033569336,1.30808699131012,2.0,1480.482421875,6.43787002563477,10.6138029098511,0.0437495745718479,21.076473236084,2.06618690490723,1.0,6.09103918075562,0.0449223928153515,3.32179927825928,31.3496513366699,,29.8476505279541,990.049987792969
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,325.779174804688,4.0,348.132080078125,3.30192732810974,,0.0,58.0,5.65685415267944,0.250457733869553,6.0,9.54893779754639,-0.0724458023905754,34.1399993896484,0.157134845852852,0.0,60.876350402832,2.51999998092651,4.1258978843689,-0.0126350112259388,8.66418361663818,0.123928338289261,0.0,2.2296154499054,-0.0102426623925567,1.79999995231628,8.32836818695068,,2.66418385505676,88.0199966430664
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,251.791549682617,2.0,227.925369262695,5.67623996734619,0.0,1.91925978660583,54.0,0.0,0.0898816660046577,2.0,7.77446889877319,-0.0312512777745724,20.2299995422363,0.0,2.0,96.9955673217773,6.0,4.7232346534729,-0.0216246005147696,6.33209180831909,0.0,0.0,2.67316436767578,0.00188035704195499,6.0,4.33209180831909,0.0,3.33209204673767,282.010009765625
+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%2C1-2H3,0.0,1418.84057617188,0.0,1551.7314453125,5.32517290115356,,2.60468912124634,307.0,5.51069116592407,0.341792225837708,6.0,51.2953643798828,-0.258440911769867,110.959999084473,3.89029359817505,0.0,1452.2431640625,8.22684288024902,14.3969869613647,0.201358571648598,42.2656745910645,6.37894535064697,2.0,11.1060810089111,-0.194342568516731,6.14400005340576,49.6327514648438,0.0,46.1238098144531,850.070007324219
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,270.770050048828,0.0,280.435668945312,6.08364343643188,,0.0,45.0,3.04182171821594,0.0549920089542866,6.0,7.77446889877319,-0.0175801925361156,20.2299995422363,0.086066298186779,0.0,28.9534301757812,2.34375,3.83396482467651,-0.00918847601860762,7.33209180831909,0.0745356008410454,1.0,2.13429045677185,-0.000699272553902119,1.5,5.66418409347534,,1.33209192752838,127.01000213623
+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,1.0,919.804077148438,3.0,943.68994140625,7.21301317214966,0.0,8.21028804779053,254.0,4.95931768417358,0.0848287791013718,3.0,16.7744693756104,-0.022271515801549,20.2299995422363,1.11366438865662,4.0,787.005798339844,8.14404392242432,11.2147979736328,-0.0212020892649889,15.3320922851562,0.893750965595245,0.0,6.02148389816284,-0.00853828620165586,9.953125,16.6641845703125,0.0,13.3320922851562,1441.01000976562
+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,,14.5337781906128,,0.0,255.0,7.61336517333984,0.350620776414871,5.0,25.8111476898193,-0.186299592256546,55.0900001525879,,3.0,,5.76000022888184,,0.0318580716848373,27.8375396728516,,1.0,,-0.125697672367096,4.0,28.274356842041,0.0,24.3286151885986,884.049987792969
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,2.0,265.777587890625,0.0,249.354232788086,0.0,0.0,0.0,24.0,0.0,0.00322314188815653,0.0,6.0,-0.000661304569803178,0.0,0.603553414344788,0.0,0.0,2.22222232818604,4.41421365737915,-0.00161157094407827,5.0,0.0,0.0,1.95710682868958,0.000661304569803178,3.0,4.0,0.0,0.0,195.0
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,207.107940673828,0.0,214.032730102539,0.5,0.0,0.81649661064148,29.0,1.41421353816986,0.239799708127975,0.0,7.13445711135864,-0.177006289362907,26.0300006866455,0.227670907974243,1.0,0.0,1.63265311717987,3.8998122215271,0.0592698305845261,6.99655437469482,0.176776692271233,0.0,2.20517730712891,-0.00216339901089668,0.979591846466064,2.33209204673767,0.0,0.0,195.020004272461
+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%2C1-4H3,0.0,978.4990234375,0.0,1075.9560546875,5.32817316055298,,4.28463840484619,347.0,7.54479265213013,0.708250761032104,5.0,22.4578647613525,-0.404155343770981,48.9500007629395,0.612214744091034,1.0,1240.61547851562,9.83364868164062,12.1161212921143,-0.0678271874785423,21.989107131958,0.859746098518372,4.0,6.24940156936646,0.195240318775177,5.47919130325317,30.3721370697021,0.0,29.649133682251,1422.05004882812
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,1.0,428.495727539062,1.0,472.4013671875,4.88359355926514,,0.0,113.0,6.59753942489624,0.194561034440994,5.0,13.6833953857422,-0.0550956837832928,51.2099990844727,0.340352326631546,0.0,244.188049316406,4.13265323638916,5.55870962142944,-0.0229310318827629,12.6052093505859,0.295987874269485,2.0,2.93449974060059,0.00309319095686078,2.5,15.3249225616455,,10.1587371826172,146.039993286133
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,380.579162597656,0.0,395.764465332031,7.73231601715088,,2.00414514541626,60.0,3.96540641784668,0.00121357454918325,5.0,8.0,-0.000279268540907651,0.0,0.253933906555176,1.0,118.681030273438,3.11111116409302,5.09385824203491,-0.000278649618849158,8.0,0.253933906555176,1.0,2.97134375572205,-4.63812102680095e-05,1.79999995231628,7.0,,3.0,268.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,251.791549682617,2.0,227.925369262695,5.67623996734619,0.0,1.91925978660583,54.0,0.0,0.0898816660046577,2.0,7.77446889877319,-0.0312512777745724,20.2299995422363,0.0,2.0,96.9955673217773,6.0,4.7232346534729,-0.0216246005147696,6.33209180831909,0.0,0.0,2.67316436767578,0.00188035704195499,6.0,4.33209180831909,0.0,3.33209204673767,282.010009765625
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,409.889038085938,0.0,418.554473876953,7.38313722610474,1.0,0.0,-1179869184.0,0.0,0.141942262649536,0.0,24.7854957580566,-0.0716133192181587,3.24000000953674,0.335410207509995,2.0,174.441711425781,4.83950614929199,7.04849243164062,-0.044579342007637,10.4502935409546,0.522057831287384,0.0,3.75046706199646,0.0684031695127487,2.88000011444092,7.44227266311646,1.0,7.90347480773926,369.029998779297
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,135.562606811523,0.0,119.192932128906,0.0,0.0,0.5,19.0,1.0,0.11703085154295,0.0,6.13445711135864,-0.0255871210247278,46.25,0.105409257113934,1.0,0.0,2.25,3.30902099609375,-0.0567383207380772,4.49827718734741,0.0,0.0,1.65204572677612,0.0238100159913301,4.0,2.719651222229,0.0,0.0,149.020004272461
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,387.452789306641,2.0,369.910003662109,1.0,0.0,3.26598644256592,56.0,2.82842707633972,0.00670999940484762,2.0,8.0,-0.00372301391325891,0.0,0.333333343267441,0.0,185.932998657227,3.9375,6.154700756073,0.00121886190026999,7.0,0.16666667163372,0.0,2.91068363189697,0.000971426081378013,7.19999980926514,5.0,0.0,4.0,385.0
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,558.199890136719,0.0,620.203002929688,0.333333343267441,,0.0,80.0,5.65685415267944,0.181664764881134,6.0,26.9744453430176,-0.0240414384752512,40.4599990844727,0.92061972618103,0.0,259.969329833984,2.93877553939819,6.31691455841064,-0.0577391237020493,14.5676584243774,0.738453805446625,4.0,3.23580765724182,-0.0239803940057755,1.75,30.6225395202637,0.0,16.4316291809082,106.040000915527
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,519.255737304688,0.0,551.062561035156,4.32963848114014,,3.11784672737122,92.0,5.67623996734619,0.0506902299821377,5.0,10.3599882125854,-0.025633567944169,12.0299997329712,0.328263133764267,0.0,322.82080078125,4.0,6.51650762557983,-0.00412892922759056,10.3323707580566,0.43341326713562,2.0,3.63202738761902,0.0080105010420084,2.65088748931885,10.3323707580566,,7.33237028121948,439.010009765625
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,2.0,746.705932617188,0.0,741.867126464844,12.6958742141724,0.0,3.19239592552185,388.0,5.08435297012329,0.53695148229599,0.0,21.0978755950928,-0.333634793758392,52.5999984741211,0.16666667163372,8.0,668.157836914062,13.4320983886719,11.7040605545044,0.117190361022949,18.9925518035889,0.201184466481209,0.0,7.01516723632812,-0.0435490682721138,13.2871971130371,18.9925518035889,0.0,17.9925518035889,1543.0400390625
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,88.4239807128906,0.0,75.6592254638672,2.38110160827637,0.0,0.0,24.0,0.0,0.231628805398941,0.0,5.71997594833374,-0.0080125154927373,47.5800018310547,0.0,1.0,10.7764472961426,4.0,2.60153388977051,-0.100561283528805,4.33237028121948,0.0,0.0,1.15432035923004,-0.0751581862568855,4.0,2.33237051963806,0.0,1.35998809337616,16.0200004577637
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,735.814514160156,0.0,905.466735839844,4.35275268554688,0.0,0.0,101.0,13.6409406661987,0.117957569658756,1.0,11.7744693756104,-0.025341572239995,17.0699996948242,1.51740801334381,5.0,285.347045898438,2.02500009536743,6.75318336486816,-0.0262378212064505,13.3320922851562,2.68967580795288,0.0,4.86395740509033,-0.00696497270837426,0.816326558589935,17.3283672332764,0.0,5.66418409347534,619.010009765625
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,441.793731689453,0.0,482.695373535156,3.53277564048767,,0.0,80.0,5.11154460906982,0.0840796306729317,6.0,19.6216793060303,-0.00257960730232298,34.1399993896484,0.387792229652405,0.0,231.102996826172,3.40828394889832,5.70700454711914,-0.00837613362818956,13.2248544692993,0.413243144750595,2.0,2.97706913948059,-0.0256409123539925,2.28571438789368,16.5642127990723,,12.8885631561279,106.040000915527
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,527.329528808594,0.0,586.346557617188,1.65096366405487,,0.0,99.0,5.85380077362061,0.103906683623791,6.0,20.98166847229,-0.00255766417831182,60.1599998474121,0.645722270011902,0.0,300.232696533203,3.59999990463257,6.20700454711914,-0.0188367776572704,14.3910398483276,0.556003272533417,3.0,3.18241095542908,-0.0094991372898221,2.21453285217285,22.3388557434082,,14.0547485351562,146.050003051758
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,1.0,73.0121459960938,1.0,56.7171516418457,0.0,0.0,1.0,14.0,0.0,0.0278645977377892,0.0,5.13445711135864,0.0015789350727573,32.5900001525879,0.0,0.0,0.0,3.0,2.47177743911743,-0.0120510468259454,3.719651222229,0.0,0.0,1.03554916381836,-0.00346018653362989,4.0,1.33209192752838,0.0,0.0,52.0200004577637
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,1.0,493.759979248047,1.0,543.41748046875,2.62074136734009,,0.0,80.0,7.48569059371948,0.22220940887928,5.0,19.2616920471191,-0.068333700299263,37.2999992370605,0.476471155881882,0.0,257.094512939453,3.40828394889832,5.79875659942627,0.0103888707235456,12.6159210205078,0.50006091594696,3.0,3.05296468734741,-0.0687914490699768,1.99111115932465,17.5639343261719,,12.674220085144,135.029998779297
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,497.798522949219,0.0,470.896453857422,13.1851243972778,0.0,2.17015647888184,150.0,0.0,0.0296331718564034,0.0,11.3599882125854,-0.0120891109108925,26.0200004577637,0.0,8.0,324.249298095703,10.0,7.94131135940552,-0.00252518872730434,10.1661853790283,0.0,0.0,5.11535501480103,-0.000196016044355929,10.0,8.16618537902832,0.0,7.16618537902832,979.010009765625
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,348.017974853516,0.0,333.520843505859,4.83240985870361,0.0,3.37701892852783,85.0,2.64805960655212,0.094791166484356,0.0,9.77446937561035,-0.0441078767180443,20.2299995422363,0.117254346609116,5.0,188.75129699707,6.125,5.9303412437439,-0.00416907155886292,8.33209228515625,0.082911342382431,0.0,3.45090413093567,0.000961046782322228,5.87755107879639,7.66418409347534,0.0,5.33209180831909,412.010009765625
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,672.7998046875,0.0,645.845764160156,19.1782283782959,0.0,2.26892328262329,254.0,0.0,0.0296331718564034,0.0,14.3599882125854,-0.0120891109108925,26.0200004577637,0.0,11.0,498.20947265625,13.0,10.0626316070557,-0.00252518872730434,13.1661853790283,0.0,0.0,6.61535501480103,-0.000196016044355929,13.0909090042114,11.1661853790283,0.0,10.1661853790283,1582.01000976562
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,776.751037597656,0.0,870.105224609375,11.3306121826172,,0.0,259.0,10.1704950332642,0.17431016266346,12.0,18.6833953857422,-0.0481340959668159,43.3699989318848,0.415133714675903,0.0,720.509521484375,6.07438039779663,8.36811065673828,-0.0235756859183311,18.9373016357422,0.450136780738831,3.0,4.72905445098877,-0.00190581427887082,3.76923084259033,22.989107131958,0.0,17.1587371826172,436.040008544922
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,256.9697265625,0.0,253.423736572266,0.5,0.0,3.30192732810974,34.0,0.0,0.0844352319836617,0.0,7.77446889877319,-0.0301410686224699,20.2299995422363,0.626202881336212,1.0,24.9295864105225,2.34375,4.73167085647583,-0.0126671520993114,6.33209180831909,0.272406101226807,0.0,2.32294201850891,0.000635935924947262,2.66666674613953,6.66418409347534,0.0,1.0,214.009994506836
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,156.73908996582,0.0,132.316009521484,2.38110160827637,0.0,1.65096366405487,24.0,0.0,0.0296331718564034,0.0,5.35998821258545,-0.0120891099795699,26.0200004577637,0.0,2.0,22.8305397033691,4.0,3.69867062568665,-0.0025251773186028,4.16618537902832,0.0,0.0,2.11535501480103,-0.000195963642909192,4.0,2.16618514060974,0.0,1.16618525981903,205.009994506836
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,617.538330078125,0.0,659.08349609375,3.96540641784668,,0.0,54.0,4.29827976226807,0.0329069122672081,6.0,94.5161819458008,-0.00684474408626556,0.0,1.76811492443085,0.0,115.925437927246,2.51999998092651,7.23732328414917,-0.0162376016378403,19.3053512573242,1.20980381965637,2.0,3.79131126403809,0.00684474408626556,1.48760330677032,73.8687896728516,,13.3053512573242,88.0199966430664
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,848.63427734375,0.0,724.84375,0.0,0.0,0.0,9.0,0.0,0.031667448580265,0.0,335.915985107422,-0.0237505864351988,0.0,0.0,0.0,0.0,1.33333337306976,8.1837387084961,0.00791686214506626,31.6977596282959,0.0,0.0,4.39155054092407,0.0,,0.0,0.0,0.0,4.03000020980835
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,1.0,243.511444091797,0.0,232.625213623047,0.0,2.0,0.0,24.0,0.0,0.221600770950317,0.0,22.559965133667,-0.0728827565908432,44.0800018310547,0.497946888208389,0.0,0.0,2.22222232818604,4.29235076904297,-0.110800169408321,9.40175247192383,0.0,0.0,2.07158923149109,0.0728825405240059,3.0,14.748517036438,0.0,0.0,34.0400009155273
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,346.684783935547,0.0,364.844573974609,0.5,0.0,1.41421353816986,54.0,2.30940103530884,0.237268537282944,0.0,9.13445663452148,-0.104425899684429,21.2600002288818,0.359116762876511,2.0,106.41577911377,2.51999998092651,5.47716236114502,-0.124974563717842,8.99655437469482,0.542609035968781,0.0,3.14970850944519,0.101698681712151,1.79999995231628,7.88583660125732,0.0,3.0,385.019989013672
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,493.097991943359,0.0,513.050903320312,0.0,0.0,2.5,52.0,0.0,0.0251940470188856,0.0,9.35998821258545,-0.00602218974381685,26.0200004577637,0.9112309217453,1.0,373.756896972656,2.31952667236328,7.28445720672607,-0.00643761642277241,8.16618537902832,2.78838777542114,0.0,3.49578189849854,-0.000122557787108235,8.0,6.16618537902832,0.0,9.49855613708496,657.010009765625
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,1.0,477.889282226562,1.0,527.120422363281,2.94168281555176,,0.961124539375305,101.0,7.06555128097534,0.351640582084656,5.0,13.3234071731567,-0.154692515730858,46.5299987792969,0.392601042985916,0.0,319.019897460938,4.13265323638916,6.07311105728149,-0.0545608550310135,12.3283681869507,0.415612012147903,3.0,3.09839057922363,0.0967643857002258,2.21453285217285,16.7670211791992,,10.9925518035889,251.029998779297
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,610.031677246094,1.0,671.35546875,2.70160007476807,,1.15470051765442,101.0,5.55315780639648,0.173288702964783,5.0,19.8472099304199,-0.121180921792984,32.5900001525879,0.853322386741638,0.0,400.731109619141,4.13265323638916,6.837721824646,0.0598193369805813,13.6161994934082,0.841634333133698,3.0,3.55096817016602,-0.042984988540411,2.21453285217285,20.6858596801758,,14.2243795394897,251.029998779297
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,487.7451171875,0.0,525.672973632812,1.65096366405487,,3.47938084602356,67.0,5.85380077362061,0.00474509876221418,3.0,9.0,-0.000931941729504615,0.0,0.790402293205261,0.0,182.159240722656,2.72222232818604,6.23205089569092,-0.00120459171012044,9.0,0.711787641048431,3.0,3.23803377151489,-0.00050750479567796,1.70414197444916,10.0,,4.0,369.0
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,2.0,322.956390380859,1.0,311.298675537109,0.333333343267441,0.0,2.21041893959045,74.0,2.37841415405273,0.272491365671158,1.0,10.5489377975464,-0.18455383181572,26.2999992370605,0.234708055853844,0.0,179.935165405273,4.83950614929199,5.88541078567505,0.077339380979538,8.99627590179443,0.127031445503235,0.0,2.95679569244385,-0.0248608682304621,5.87755107879639,8.66045951843262,0.0,5.33209180831909,328.019989013672
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,1.0,359.117279052734,0.0,339.638153076172,5.67623996734619,0.0,2.83101272583008,111.0,1.34123075008392,0.270854264497757,0.0,11.5489377975464,-0.165358111262321,26.2999992370605,0.0589255653321743,4.0,217.366500854492,7.11111116409302,6.8520302772522,0.0505840219557285,9.99627590179443,0.0416666679084301,0.0,3.90403032302856,-0.0157026406377554,9.14285755157471,7.66418409347534,0.0,6.66418409347534,535.02001953125
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,423.609893798828,0.0,473.367034912109,3.30192732810974,,0.0,126.0,5.65685415267944,0.114684239029884,6.0,15.8178520202637,0.00378092029131949,68.2799987792969,0.379914999008179,0.0,282.708404541016,4.296875,5.83682155609131,-0.0181348770856857,14.5462341308594,0.32599276304245,2.0,2.99887752532959,0.00140373723115772,2.77777767181396,18.321475982666,,12.9891061782837,124.059997558594
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,292.561614990234,0.0,246.932342529297,2.38110160827637,0.0,0.0,24.0,0.0,0.0603084452450275,0.0,91.5161819458008,-0.0199051816016436,0.0,0.0,1.0,41.9482917785645,4.0,6.04924249649048,0.00153926759958267,15.3053512573242,0.0,0.0,3.77746033668518,-0.0289087221026421,4.0,13.3053512573242,0.0,44.2580909729004,80.0199966430664
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,2.0,382.354583740234,0.0,407.981964111328,3.30192732810974,0.0,1.15470051765442,69.0,4.29827976226807,0.203130811452866,3.0,10.1344566345215,-0.0719456821680069,29.9599990844727,0.331430196762085,0.0,168.444000244141,3.23966932296753,5.16486310958862,-0.0165916122496128,9.66446208953857,0.274361073970795,1.0,2.71453881263733,0.0193646661937237,2.0,9.8303689956665,0.0,5.8303689956665,184.020004272461
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.0,156.441818237305,2.0,156.167953491211,4.24264049530029,0.0,0.0,20.0,0.0,0.147537589073181,1.0,5.77446889877319,-0.0772636160254478,13.1400003433228,0.0,1.0,0.0,1.44000005722046,2.97716236114502,0.0034948168322444,5.66418409347534,0.0,0.0,1.76595902442932,0.0,0.639999985694885,0.0,0.0,0.0,101.01000213623
+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%2C1-2H3,2.0,971.58056640625,0.0,1044.66137695312,10.1442365646362,,3.46459126472473,430.0,11.8791465759277,0.543782472610474,4.0,23.0978755950928,-0.37078720331192,52.5999984741211,0.483683466911316,4.0,1061.470703125,10.6875,12.1850347518921,0.163005366921425,21.9925518035889,0.522291541099548,2.0,7.12942743301392,-0.0435579419136047,7.02551031112671,28.9851036071777,0.0,25.9851036071777,1384.0400390625
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,1.0,525.747924804688,0.0,577.1376953125,4.88359355926514,,1.02220594882965,138.0,8.04132747650146,0.375940561294556,4.0,13.9089260101318,-0.224324896931648,50.0900001525879,0.387538462877274,0.0,382.135833740234,4.88888883590698,6.57311105728149,0.0857033133506775,13.1624612808228,0.38329216837883,2.0,3.3614706993103,-0.035259522497654,2.77777767181396,16.9928302764893,,11.660737991333,229.029998779297
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,588.899108886719,0.0,621.6357421875,0.5,0.0,2.4594829082489,177.0,2.83482241630554,0.890281796455383,0.0,21.0068016052246,-0.734475255012512,82.1399993896484,0.327790975570679,0.0,803.0888671875,9.0740737915039,9.51802349090576,0.798027396202087,18.4873828887939,0.409616678953171,0.0,4.88291120529175,-1.23931050300598,5.77777767181396,26.4799346923828,1.0,34.788459777832,660.070007324219
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,430.265991210938,0.0,487.8076171875,1.65096366405487,,0.0,98.0,5.85380077362061,0.34550267457962,5.0,18.3681640625,-0.187499850988388,26.0200004577637,0.522438228130341,0.0,336.720397949219,3.3950617313385,5.82125902175903,0.0828855559229851,14.4933252334595,0.557991981506348,3.0,3.03263783454895,-0.0453797727823257,2.49307489395142,21.1528358459473,,20.3544292449951,157.050003051758
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,1.0,667.420104980469,0.0,742.136169433594,1.65096366405487,,0.0,95.0,6.83080291748047,0.152803882956505,5.0,27.559965133667,-0.0610834360122681,44.0800018310547,0.755504608154297,0.0,465.261535644531,3.59999990463257,6.94705104827881,0.0195788647979498,15.4017524719238,0.959639012813568,3.0,3.59553408622742,-0.0640997514128685,2.21453285217285,24.755241394043,,27.9870414733887,146.039993286133
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,106.089729309082,0.0,83.7223052978516,1.0,0.0,1.41421353816986,14.0,0.0,0.0296333432197571,0.0,4.35998821258545,-0.0120881423354149,26.0200004577637,0.0,1.0,0.0,3.0,2.99156379699707,-0.00252103852108121,3.16618514060974,0.0,0.0,1.61535501480103,-0.000207490578759462,4.0,1.16618525981903,0.0,0.0,132.009994506836
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.0,475.268951416016,0.0,516.411743164062,1.65096366405487,,1.04004192352295,67.0,5.85380077362061,0.0804126188158989,5.0,17.4872226715088,-0.0270430836826563,20.2299995422363,0.752112150192261,0.0,164.402740478516,2.72222232818604,5.81315803527832,-0.00135584606323391,11.2838296890259,0.588023960590363,3.0,3.02858734130859,0.00203238637186587,1.70414197444916,16.5193958282471,,6.61592149734497,184.020004272461
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,444.764465332031,0.0,495.660827636719,1.65096366405487,,0.0,89.0,5.85380077362061,0.141830280423164,6.0,14.0433835983276,0.00111918337643147,80.3899993896484,0.398336470127106,0.0,293.870300292969,3.59999990463257,5.52032470703125,-0.0298900306224823,12.7713947296143,0.402203172445297,3.0,2.83907103538513,-0.0702929496765137,2.21453285217285,17.2107582092285,,13.9017562866211,179.050003051758
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,81.9915924072266,0.0,65.1293182373047,1.0,0.0,0.0,14.0,0.0,0.127010121941566,0.0,5.13445711135864,-0.0337489172816277,46.25,0.0,0.0,0.0,3.0,2.43877744674683,-0.0580213516950607,3.49827718734741,0.0,0.0,1.22447609901428,0.0282652117311954,4.0,1.55346596240997,0.0,0.0,88.0199966430664
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,637.036560058594,0.0,681.915161132812,9.56307411193848,,3.10599422454834,133.0,4.44554471969604,0.0722743794322014,5.0,12.7744693756104,-0.0152219869196415,20.2299995422363,0.693022906780243,2.0,446.368988037109,4.296875,7.74817848205566,-0.0169625096023083,12.3320922851562,0.604349613189697,1.0,4.34139728546143,-0.00777191715314984,4.59183692932129,11.3320922851562,,8.33209228515625,652.010009765625
+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%2C1-2H3,2.0,628.878173828125,2.0,623.559692382812,6.99169063568115,0.0,3.26492476463318,288.0,5.05460739135742,0.547123789787292,2.0,19.0978755950928,-0.360617637634277,52.5999984741211,0.12359693646431,4.0,552.829406738281,11.484375,10.0303344726562,0.186753869056702,16.9925518035889,0.115174010396004,0.0,5.71874380111694,-0.0341979824006557,11.324444770813,17.6567363739014,0.0,16.6567363739014,985.039978027344
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,580.131408691406,0.0,571.311096191406,8.99300861358643,0.0,5.55088710784912,236.0,0.0,0.550389409065247,0.0,25.7482891082764,-0.579319775104523,54.5699996948242,0.290619105100632,6.0,609.612976074219,11.1111106872559,11.6681098937988,0.583196222782135,26.7372817993164,0.3820461332798,0.0,7.08333921432495,-0.310027956962585,9.67901229858398,26.721622467041,0.0,26.721622467041,1577.05004882812
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,498.759460449219,0.0,514.868774414062,10.0198783874512,,1.9369683265686,135.0,3.94154000282288,0.142325967550278,6.0,11.7744693756104,-0.0705810636281967,9.22999954223633,0.126679942011833,2.0,316.722625732422,5.625,6.91631984710693,-0.0114163802936673,11.6641836166382,0.157617628574371,1.0,4.11058950424194,0.00818302296102047,3.78698229789734,10.9962759017944,,7.66418409347534,515.010009765625
+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%29,0.0,851.107299804688,0.0,937.197570800781,1.65096366405487,,1.12924325466156,170.0,6.4474196434021,0.263285994529724,6.0,30.9199523925781,-0.211180791258812,35.8300018310547,1.16583096981049,0.0,714.386352539062,5.18559551239014,9.34147834777832,0.164931923151016,19.0664920806885,0.832568526268005,3.0,4.66078186035156,-0.107838593423367,3.59183669090271,35.3469047546387,1.0,19.508487701416,394.049987792969
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,1.0,432.434173583984,0.0,456.961700439453,2.94168281555176,0.0,2.91253972053528,77.0,5.18735837936401,0.0781053677201271,3.0,9.35998821258545,-0.0343853570520878,12.8900003433228,0.387668341398239,1.0,173.076263427734,3.23966932296753,5.88637113571167,-0.00732326786965132,9.33237075805664,0.32911679148674,2.0,3.24182462692261,0.000308536895317957,2.0,9.33237075805664,0.0,4.16618537902832,328.010009765625
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,256.993591308594,0.0,226.553848266602,3.96540641784668,2.0,0.0,38.0,0.0,0.0883312448859215,0.0,21.4255065917969,-0.0346587747335434,0.0,0.0,2.0,73.07763671875,5.0,5.09621381759644,-0.00149221054743975,8.90347480773926,0.0,0.0,3.10356736183167,0.00894169975072145,5.33333349227905,6.90347480773926,0.0,5.90347480773926,139.020004272461
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,475.127197265625,0.0,531.43994140625,1.0,0.0,3.26598644256592,56.0,0.0,0.154891967773438,0.0,9.77446937561035,-0.0497996956110001,9.22999954223633,1.40104758739471,2.0,154.188095092773,1.74222218990326,6.82246208190918,-0.0458194985985756,9.66418361663818,2.34077024459839,0.0,3.61535501480103,0.0146049540489912,1.70414197444916,8.0,0.0,4.0,553.010009765625
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,149.694702148438,0.0,126.857109069824,2.38110160827637,0.0,0.0,24.0,0.0,0.061121940612793,0.0,5.71997594833374,-0.0200450010597706,52.0400009155273,0.0,1.0,21.0899085998535,4.0,3.27602076530457,0.00138093659188598,4.33237028121948,0.0,0.0,1.81649661064148,-0.029267393052578,4.0,2.33237051963806,0.0,1.35998809337616,176.020004272461
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,470.041442871094,0.0,534.813110351562,1.65096366405487,,0.0,135.0,5.85380077362061,0.184786841273308,6.0,17.592321395874,0.0112488958984613,88.5100021362305,0.478860557079315,0.0,394.561065673828,4.48148155212402,6.20668458938599,-0.0279140081256628,15.8783264160156,0.469695717096329,3.0,3.13915109634399,-0.0653604194521904,2.72108840942383,22.5391273498535,,19.4236030578613,133.070007324219
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,1.0,482.715423583984,1.0,534.674194335938,3.14734530448914,,0.961124539375305,97.0,6.23320865631104,0.355402946472168,5.0,13.3234071731567,-0.1446892619133,46.5299987792969,0.429475396871567,0.0,336.411285400391,4.13265323638916,6.07311105728149,-0.0412480942904949,12.3283681869507,0.478892982006073,3.0,3.10437345504761,0.0059525347314775,1.9753086566925,18.0991134643555,,12.7670211791992,251.029998779297
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,577.542541503906,0.0,554.667053222656,17.1586456298828,0.0,2.24067330360413,216.0,0.0,0.09846381098032,0.0,13.3599882125854,-0.0162158533930779,23.7900009155273,0.0,10.0,413.832092285156,12.0,9.01828098297119,-0.0282709784805775,12.1661853790283,0.0,0.0,5.78426694869995,-0.00442190608009696,12.0,10.1661853790283,0.0,9.16618537902832,1069.01000976562
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,326.585784912109,0.0,350.343994140625,6.08364343643188,,0.0,69.0,3.04182171821594,0.0571355521678925,6.0,10.9089260101318,0.000768145197071135,34.1399993896484,0.189957499504089,0.0,126.101943969727,3.23966932296753,4.65046167373657,-0.0163359250873327,10.2731170654297,0.16965363919735,1.0,2.49943876266479,-0.0120759401470423,2.0,10.660737991333,,6.49455308914185,124.029998779297
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0,341.209716796875,0.0,349.527862548828,0.0,0.0,1.94196712970734,41.0,0.5,0.0841188654303551,0.0,8.77446937561035,-0.0306092798709869,20.2299995422363,1.42323648929596,0.0,57.6082992553711,2.51999998092651,5.6019139289856,-0.0112728346139193,7.33209180831909,0.490902841091156,0.0,2.7056577205658,-8.96886267582886e-05,2.22222232818604,9.99627590179443,0.0,2.0,305.010009765625
+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-1,2.0,1152.291015625,0.0,1327.97204589844,1.31037068367004,0.0,3.62324571609497,1935228928.0,4.22385740280151,0.345757186412811,0.0,28.0604515075684,-0.207821100950241,100.099998474121,1.84601128101349,3.0,1581.49328613281,6.80529308319092,10.2650566101074,0.177105411887169,18.9987106323242,2.50292420387268,0.0,5.77244710922241,-0.282187759876251,3.0625,35.9934196472168,0.0,38.6536483764648,817.059997558594
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,2.0,679.105163574219,0.0,758.779113769531,12.7816572189331,,0.0,140.0,9.02609539031982,0.0791390165686607,7.0,12.3599882125854,-0.0437047258019447,12.8900003433228,0.38490018248558,0.0,539.418640136719,4.296875,6.64336585998535,0.000798790482804179,13.3323707580566,0.487477600574493,2.0,3.92109823226929,0.00336011056788266,2.25,14.1661853790283,,10.1661853790283,352.010009765625
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,323.898345947266,0.0,297.338684082031,7.47342491149902,0.0,2.00414514541626,74.0,0.0,0.0296331718564034,0.0,8.35998821258545,-0.0120891109108925,26.0200004577637,0.0,5.0,156.612869262695,7.0,5.81999111175537,-0.00252518872730434,7.16618537902832,0.0,0.0,3.61535501480103,-0.000196016044355929,7.19999980926514,5.16618537902832,0.0,4.16618537902832,520.010009765625
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,1.0,206.063125610352,2.0,174.897933959961,2.38110160827637,2.0,0.0,24.0,0.0,0.0772592276334763,1.0,20.4255065917969,-0.0332078598439693,0.0,0.0,0.0,28.1061096191406,4.0,4.12959432601929,0.0113530382514,7.90347480773926,0.0,0.0,2.19801902770996,-0.0365978591144085,4.0,5.90347480773926,0.0,8.71275329589844,44.0200004577637
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,560.180541992188,0.0,621.234375,1.65096366405487,,1.73205077648163,122.0,6.83080291748047,0.334244310855865,6.0,14.3234071731567,-0.120324537158012,46.5299987792969,0.570359647274017,0.0,458.888580322266,4.296875,6.99576091766357,-0.0198374856263399,13.3283681869507,0.611829042434692,3.0,3.52813720703125,-0.0936195105314255,2.49307489395142,18.3246440887451,,15.2093982696533,352.029998779297
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,1.0,691.631530761719,1.0,774.900512695312,1.5,,0.711378633975983,112.0,6.60385465621948,0.373808860778809,5.0,57.5814971923828,-0.150770723819733,46.5299987792969,0.887118935585022,0.0,562.1337890625,4.296875,7.95972204208374,-0.0715376883745193,18.9810428619385,1.08039379119873,4.0,3.99703764915466,0.092466413974762,2.25,38.9343490600586,,33.1598777770996,229.039993286133
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,1.0,821.005004882812,0.0,919.78564453125,10.1548261642456,,0.0,238.0,11.4499855041504,0.308171808719635,11.0,18.3234062194824,-0.16556915640831,46.5299987792969,0.459655255079269,0.0,814.431091308594,6.07438039779663,8.45986270904541,0.0665507242083549,18.3283672332764,0.52942305803299,3.0,4.82401323318481,-0.130318507552147,3.49519896507263,24.3209190368652,,21.2056732177734,489.029998779297
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,446.05419921875,0.0,506.601531982422,6.86171770095825,,0.0,70.0,6.6689920425415,0.145050957798958,5.0,9.77446937561035,-0.0684775412082672,13.1400003433228,0.383061289787292,1.0,172.57861328125,2.31952667236328,5.13186311721802,-0.00928083527833223,10.6641836166382,0.517322719097137,2.0,3.17370295524597,0.00477154599502683,0.996539771556854,9.66418361663818,,4.33209180831909,252.009994506836
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,381.779815673828,0.0,402.901947021484,3.30192732810974,,1.63299322128296,58.0,5.65685415267944,0.0168173983693123,5.0,8.35998821258545,-0.00572856608778238,26.0200004577637,0.303561210632324,0.0,85.6713714599609,2.51999998092651,4.88675117492676,-0.0038037549238652,8.16618537902832,0.239411175251007,2.0,2.61004233360291,-0.000120649856398813,1.79999995231628,7.33237028121948,,2.16618514060974,233.009994506836
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,1.0,513.280578613281,0.0,571.369995117188,1.65096366405487,,0.646330416202545,122.0,6.83080291748047,0.398556590080261,5.0,15.0978765487671,-0.212508544325829,66.7600021362305,0.443208485841751,0.0,419.183258056641,4.296875,6.44297456741333,0.112766079604626,13.6604595184326,0.482378453016281,3.0,3.25174403190613,-0.184617355465889,2.49307489395142,19.3209190368652,,16.3159580230713,268.040008544922
+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%29,0.0,821.576171875,0.0,907.843078613281,3.30192732810974,,4.11895322799683,205.0,6.29469060897827,0.280054688453674,5.0,16.9089260101318,-0.258700877428055,41.8199996948242,1.38607585430145,0.0,778.371337890625,5.36507940292358,9.61207675933838,0.197142720222473,16.3286457061768,1.32890009880066,2.0,4.87404251098633,-0.0864437744021416,4.16528940200806,20.8266448974609,,16.3286457061768,814.030029296875
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,485.870361328125,0.0,527.351806640625,3.53277564048767,,1.09204828739166,80.0,6.4474196434021,0.138882786035538,6.0,11.1344566345215,-0.0349896587431431,43.0900001525879,0.428652435541153,0.0,284.541778564453,3.40828394889832,5.79499959945679,-0.027365155518055,10.4982776641846,0.401548266410828,2.0,3.06416654586792,0.00495337741449475,2.28571438789368,11.9965543746948,,7.99655437469482,271.019989013672
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,1.0,554.621887207031,0.0,599.886474609375,3.83851957321167,,1.28268933296204,140.0,7.73231601715088,0.287610024213791,5.0,13.9089260101318,-0.189837872982025,52.3199996948242,0.352952837944031,0.0,414.201385498047,4.88888883590698,6.91035461425781,0.0801753774285316,13.1624612808228,0.357405811548233,2.0,3.76407265663147,-0.0148130692541599,3.11418676376343,15.9928302764893,,11.8266448974609,397.029998779297
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,1.0,562.629028320312,1.0,632.089904785156,2.62074136734009,,0.0,112.0,7.48569059371948,0.223125174641609,5.0,22.3961486816406,-0.0529836043715477,51.2099990844727,0.685956537723541,0.0,399.850280761719,4.296875,6.61525297164917,0.0025620695669204,15.5569467544556,0.63110363483429,3.0,3.41811323165894,-0.0273873843252659,2.49307489395142,24.1801338195801,,18.2086448669434,124.050003051758
+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-1,1.0,357.433959960938,0.0,383.633331298828,6.08364343643188,,0.0,820130816.0,4.74510288238525,0.264795362949371,0.0,14.2127227783203,-0.138900905847549,40.1300010681152,0.130245730280876,5.0,144.976303100586,4.76033067703247,4.29499959945679,0.0180205646902323,9.66418361663818,0.122617043554783,1.0,2.36480784416199,-0.010925030335784,3.11111116409302,10.3283681869507,,6.32836771011353,106.029998779297
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,167.088851928711,0.0,146.767623901367,0.0,0.0,1.41421353816986,19.0,1.0,0.0270461514592171,0.0,5.35998821258545,-0.00855119153857231,26.0200004577637,0.235702261328697,2.0,0.0,2.25,3.86180734634399,-0.00479202764108777,4.16618537902832,0.0,0.0,2.026038646698,-0.000179856477188878,4.0,2.16618514060974,0.0,0.0,205.009994506836
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,1.0,438.410339355469,1.0,487.488220214844,5.08567523956299,,0.0,89.0,5.67623996734619,0.198114588856697,5.0,13.6833953857422,-0.0441579595208168,51.2099990844727,0.372172027826309,0.0,303.690582275391,4.13265323638916,5.55870962142944,0.00398724107071757,12.6052093505859,0.41628423333168,2.0,2.94048285484314,-0.0457524955272675,2.21453285217285,16.4911079406738,,14.3763866424561,146.039993286133
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,558.776123046875,0.0,607.754333496094,1.65096366405487,,1.31037068367004,67.0,5.85380077362061,0.0567921362817287,5.0,24.4255065917969,-0.0130182961001992,0.0,0.916017174720764,0.0,200.168319702148,2.72222232818604,6.49983787536621,-0.0301889162510633,12.9034748077393,0.812237024307251,3.0,3.37192726135254,0.0164602305740118,1.70414197444916,25.519702911377,0.0,9.85521221160889,153.020004272461
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,839.675109863281,0.0,951.560607910156,1.0,,0.577350258827209,106.0,5.08567523956299,0.213363349437714,6.0,35.9127311706543,-0.0360704883933067,17.0699996948242,1.59148192405701,0.0,657.121887207031,3.80622839927673,8.46462917327881,-0.0591859854757786,18.1873035430908,1.86304497718811,4.0,4.31564807891846,-0.0200085733085871,2.04081630706787,47.7518539428711,0.0,33.0676116943359,157.039993286133
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,470.746429443359,0.0,451.030609130859,9.33325862884521,0.0,3.57028555870056,139.0,2.07099652290344,0.121041655540466,1.0,11.7744693756104,-0.0234891343861818,17.0699996948242,0.102062076330185,7.0,306.642181396484,8.10000038146973,7.85799598693848,-0.0351925380527973,10.3320922851562,0.0721687823534012,0.0,4.76478433609009,-0.00172985868994147,10.0,8.33209228515625,0.0,7.33209180831909,790.010009765625
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,1.0,451.836090087891,0.0,495.088043212891,3.96540641784668,,0.0,76.0,5.55315780639648,0.157259330153465,5.0,11.9089260101318,-0.0620666518807411,64.3099975585938,0.351003617048264,0.0,269.640167236328,3.40828394889832,5.20382833480835,0.0165683850646019,10.8303689956665,0.361334472894669,2.0,2.77456378936768,-0.0794019550085068,1.99111115932465,13.9928302764893,,10.6565818786621,199.029998779297
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,71.0493621826172,0.0,56.3414535522461,1.0,0.0,1.41421353816986,14.0,0.0,0.110649704933167,0.0,4.77446889877319,-0.0633222535252571,20.2299995422363,0.0,0.0,0.0,3.0,2.23167061805725,0.00563787436112761,3.33209204673767,0.0,0.0,0.95845627784729,0.00235952413640916,4.0,1.33209192752838,0.0,0.0,37.0099983215332
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,1.0,528.716003417969,0.0,576.44873046875,4.11402320861816,,1.19921183586121,127.0,6.5518536567688,0.332711815834045,5.0,14.3234071731567,-0.188510850071907,46.5299987792969,0.355696588754654,0.0,444.520233154297,4.88888883590698,6.78021812438965,0.0865993350744247,13.3283681869507,0.412004142999649,2.0,3.70498728752136,-0.145152628421783,2.77777767181396,17.6567363739014,,15.5414896011353,352.029998779297
+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%2Fs1,2.0,1800.93994140625,1.0,2149.39819335938,8.20534992218018,0.0,11.6761655807495,311.0,9.32338905334473,0.0759923309087753,1.0,21.7744693756104,-0.0219053737819195,20.2299995422363,4.86006927490234,7.0,2788.46508789062,5.8938775062561,14.5432252883911,-0.0146848103031516,22.3320922851562,8.24303817749023,0.0,8.65949440002441,0.00042645403300412,3.34710741043091,38.6641845703125,0.0,33.3320922851562,2716.01000976562
+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-1,0.0,615.638793945312,0.0,634.633850097656,6.08364343643188,,4.02369213104248,-1474836480.0,3.04182171821594,0.114621914923191,0.0,121.998649597168,-0.0831901207566261,0.0,1.71438097953796,6.0,347.911804199219,4.13265323638916,9.43906593322754,0.0192621946334839,10.664740562439,1.64145445823669,1.0,4.38555717468262,0.00600936589762568,3.26530623435974,11.3323707580566,,7.16618537902832,466.019989013672
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,435.182708740234,0.0,454.316772460938,6.67872285842896,0.0,0.0,81.0,0.0,0.19924034178257,0.0,10.079963684082,-0.104994580149651,41.2900009155273,0.335410207509995,0.0,209.217834472656,3.92000007629395,5.76720476150513,-0.105872131884098,9.99711132049561,0.413523942232132,0.0,3.56403827667236,0.154904410243034,2.38016533851624,8.7199764251709,1.0,5.4985556602478,504.029998779297
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,2.0,849.533142089844,0.0,898.04638671875,0.0,6.0,0.0,70.0,0.0,0.195325762033463,2.0,56.2765197753906,-0.0433839522302151,0.0,2.15638256072998,0.0,542.155151367188,4.0,8.80336093902588,-0.0667404532432556,20.7104244232178,1.89696860313416,0.0,4.15168046951294,-0.00285590719431639,3.11111116409302,62.2741928100586,0.0,46.6579627990723,9.0600004196167
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,2.0,617.083984375,0.0,654.369567871094,7.73231601715088,,1.93749153614044,163.0,5.66530609130859,0.273807913064957,5.0,14.5489377975464,-0.19857931137085,26.2999992370605,0.429125070571899,0.0,440.771453857422,5.671875,7.61746168136597,0.113355398178101,13.9962759017944,0.313521504402161,1.0,4.06471395492554,-0.0566760562360287,4.15224933624268,16.3246440887451,,9.99627590179443,469.019989013672
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,101.964263916016,0.0,81.2007675170898,1.0,1.0,0.0,14.0,0.0,0.144259199500084,0.0,12.4872226715088,-0.0369667001068592,20.2299995422363,0.0,0.0,0.0,3.0,2.99532055854797,-0.0696160346269608,5.28382921218872,0.0,0.0,1.61801147460938,0.034453134983778,4.0,3.93198561668396,0.0,0.0,52.0200004577637
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,233.878387451172,0.0,233.878387451172,9.1254653930664,,0.0,36.0,0.0,0.0,6.0,6.0,0.0,0.0,0.0,0.0,0.0,2.22222232818604,3.46410155296326,0.0,6.0,0.0,0.0,2.0,0.0,1.33333337306976,3.0,,0.0,114.0
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,895.823791503906,0.0,992.0908203125,0.5,,0.0,76.0,5.11154460906982,0.114106245338917,6.0,140.548736572266,-0.0149421878159046,20.2299995422363,1.43194711208344,0.0,494.115631103516,2.93877553939819,9.4937973022461,-0.0450074598193169,27.2901191711426,2.99095296859741,4.0,4.82424879074097,-0.0095881773158908,1.75,63.3041877746582,,154.064392089844,79.0400009155273
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,802.380126953125,0.0,900.847961425781,13.9952611923218,,0.0,183.0,11.7705345153809,0.12397638708353,11.0,14.7744693756104,-0.0403015948832035,17.0699996948242,0.461675941944122,0.0,766.976013183594,5.18559551239014,7.68175077438354,-0.018432579934597,15.3320922851562,0.573766946792603,2.0,4.52549123764038,-0.00318840402178466,2.75,19.3283672332764,0.0,15.3283681869507,443.010009765625
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,1.0,364.535552978516,0.0,348.049713134766,4.32963848114014,0.0,3.05521059036255,107.0,2.30526971817017,0.268475741147995,0.0,11.5489377975464,-0.166817396879196,26.2999992370605,0.0833333358168602,4.0,241.074554443359,7.11111116409302,6.8520302772522,0.0585951693356037,9.99627590179443,0.100592233240604,0.0,3.96469044685364,-0.0217748712748289,7.0,8.99627590179443,0.0,7.99627590179443,535.02001953125
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,675.666687011719,0.0,712.807495117188,0.0,0.0,0.0,52.0,0.0,0.0244091507047415,0.0,15.1277532577515,-0.00873476453125477,25.2999992370605,1.83711731433868,0.0,494.99853515625,2.31952667236328,8.22474479675293,-0.00707833096385002,11.3395700454712,6.12372446060181,0.0,4.22474479675293,0.00255358102731407,8.0,6.0,0.0,9.0,604.010009765625
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,2.0,723.374877929688,0.0,813.697204589844,1.65096366405487,,1.34164083003998,195.0,8.09800910949707,0.57926207780838,4.0,18.4578647613525,-0.393903344869614,78.620002746582,0.649527430534363,0.0,779.27294921875,5.91499996185303,8.4423942565918,0.214499562978745,17.1587371826172,0.730073213577271,3.0,4.15970230102539,-0.129430592060089,3.22560000419617,25.8194751739502,,22.0960388183594,466.049987792969
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,1.0,263.454132080078,0.0,246.504547119141,3.96540641784668,0.0,1.80720400810242,65.0,1.80720400810242,0.191857397556305,0.0,9.54893779754639,-0.0930832847952843,37.2999992370605,0.0456435456871986,4.0,121.001556396484,5.14285707473755,5.18388891220093,0.00166334968525916,7.66418409347534,0.0322748608887196,0.0,2.98839116096497,-0.00427390495315194,7.19999980926514,5.66418409347534,0.0,4.66418409347534,305.019989013672
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,283.377380371094,0.0,278.292022705078,0.5,0.0,3.30192732810974,34.0,0.0,0.070335641503334,0.0,7.77446889877319,-0.0165177080780268,20.2299995422363,1.03983461856842,2.0,29.1795787811279,2.34375,5.36142730712891,-0.0177779365330935,6.33209180831909,0.585410177707672,0.0,2.84492707252502,-0.000879490573424846,2.66666674613953,6.66418409347534,0.0,1.0,358.010009765625
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,991.575927734375,0.0,1146.26867675781,0.0,5.0,0.0,102.0,0.0,0.226349651813507,6.0,51.3382377624512,-0.00179769203532487,20.2299995422363,2.30384564399719,0.0,752.326538085938,3.3950617313385,9.11668109893799,-0.111216224730015,22.0907783508301,2.87501883506775,6.0,4.55834054946899,-0.0553342513740063,1.5625,77.8965454101562,0.0,58.8057632446289,37.060001373291
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,1.0,142.036056518555,0.0,125.86506652832,0.0,0.0,1.15470051765442,31.0,0.5,0.27106586098671,0.0,7.54893827438354,-0.165058046579361,26.2999992370605,0.0589255653321743,0.0,38.3261260986328,3.20000004768372,4.02360343933105,0.0493601150810719,5.99627590179443,0.0589255653321743,0.0,1.90403020381927,-0.0141551475971937,5.33333349227905,3.33209204673767,0.0,2.33209204673767,139.020004272461
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,198.163223266602,0.0,185.135986328125,0.0,0.0,0.0,24.0,0.0,0.120105996727943,1.0,6.77446889877319,-0.0240783374756575,17.0699996948242,0.642228543758392,0.0,0.0,2.22222232818604,4.48559856414795,-0.0323649272322655,5.33209180831909,0.0,0.0,2.14749979972839,-0.00360973225906491,3.0,4.66418409347534,0.0,0.0,195.009994506836
+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%29,0.0,862.743591308594,0.0,942.258361816406,7.57547664642334,0.0,1.91751575469971,-359738400.0,6.88320255279541,0.426204115152359,0.0,26.9456043243408,-0.297101676464081,99.1100006103516,0.884945034980774,5.0,605.080078125,6.80529308319092,9.9805326461792,0.0765573084354401,28.0565242767334,1.27092337608337,1.0,5.96253728866577,-0.0230585914105177,6.47933864593506,14.664740562439,1.0,11.6923589706421,817.070007324219
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,1.0,524.327514648438,0.0,582.343811035156,3.30192732810974,,0.894427180290222,153.0,7.06555128097534,0.337454110383987,5.0,16.4578647613525,-0.197711333632469,60.439998626709,0.444003134965897,0.0,422.677947998047,5.02422142028809,6.88960790634155,0.0887116268277168,15.2693929672241,0.427365094423294,2.0,3.47661900520325,-0.031949657946825,3.0,20.3211975097656,,14.8229207992554,244.050003051758
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,391.716217041016,0.0,381.131378173828,4.61053943634033,0.0,3.60465431213379,74.0,3.49413561820984,0.0831926763057709,0.0,9.77446937561035,-0.0340108722448349,20.2299995422363,0.439748793840408,4.0,226.124649047852,6.125,6.56009769439697,-0.00637883879244328,8.33209228515625,0.402236461639404,0.0,3.95518612861633,-0.00116552773397416,4.5,8.66418361663818,0.0,6.66418409347534,604.010009765625
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,587.341979980469,0.0,567.58447265625,13.1851243972778,0.0,3.81913924217224,203.0,2.17015647888184,0.121041655540466,1.0,13.7744693756104,-0.0234891343861818,17.0699996948242,0.102062076330185,9.0,422.221496582031,10.0833330154419,9.27220916748047,-0.0351925380527973,12.3320922851562,0.0721687823534012,0.0,5.76478433609009,-0.00172985868994147,12.0,10.3320922851562,0.0,9.33209228515625,1140.01000976562
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0,709.911804199219,0.0,787.698608398438,4.25141477584839,,4.72826290130615,124.0,6.01988220214844,0.0558780655264854,5.0,12.7744693756104,-0.0179907437413931,20.2299995422363,1.81191372871399,1.0,539.443115234375,3.80622839927673,7.96372127532959,-0.0117741152644157,12.3320922851562,1.65470373630524,2.0,4.3556342124939,-0.00129565340466797,2.49307489395142,16.6641845703125,,10.3320922851562,652.010009765625
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,1.0,579.768676757812,1.0,619.508666992188,6.60350227355957,,1.93097877502441,90.0,7.41257619857788,0.0492447651922703,5.0,17.7127532958984,-0.0244551934301853,0.0,0.432307034730911,0.0,358.430084228516,4.0,6.43485832214355,-0.000940461060963571,11.9517374038696,0.48026841878891,2.0,3.67362785339355,0.000692020868882537,2.28571438789368,14.9034748077393,,10.9034748077393,271.010009765625
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,1178.51342773438,0.0,1304.70703125,1.5,,0.0,99.0,6.60385465621948,0.161750257015228,5.0,233.41178894043,-0.0373349040746689,44.0200004577637,1.52787613868713,0.0,752.445556640625,3.59999990463257,9.6200532913208,-0.0306542292237282,30.6301174163818,2.76508402824402,4.0,4.88737678527832,0.0178541671484709,1.9753086566925,80.4097900390625,,158.566802978516,86.0400009155273
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,425.601318359375,0.0,480.899688720703,1.65096366405487,,0.0,98.0,5.85380077362061,0.348640501499176,5.0,18.3681640625,-0.179146513342857,26.0200004577637,0.496229767799377,0.0,333.564880371094,3.3950617313385,5.82125902175903,0.0890256240963936,14.4933252334595,0.515963613986969,3.0,3.03263783454895,-0.13411046564579,2.49307489395142,21.5684356689453,,21.9109992980957,157.050003051758
+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%2C1-2H3,0.0,832.905029296875,0.0,959.470458984375,0.965489387512207,,2.00414514541626,189.0,7.58543252944946,0.182835400104523,5.0,21.592321395874,0.00676719145849347,88.5100021362305,1.17342114448547,1.0,1111.48291015625,6.25,9.41379165649414,-0.0217955131083727,19.8783264160156,1.32113432884216,4.0,5.03719806671143,-0.0448708906769753,3.48444437980652,31.8712196350098,,31.2266788482666,569.070007324219
+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,1.0,669.868774414062,0.0,732.821533203125,9.71689987182617,,0.0,230196192.0,7.00166988372803,0.149913445115089,0.0,21.4327297210693,-0.0812104940414429,24.3899993896484,0.346340209245682,6.0,502.116668701172,5.671875,8.18002986907959,-0.00811877008527517,13.664740562439,0.461838275194168,1.0,4.26117849349976,0.0126525918021798,3.32409977912903,11.3323707580566,0.0,9.66474056243896,520.030029296875
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,99.7112579345703,0.0,79.0205688476562,1.0,0.0,0.0,14.0,0.0,0.0673389583826065,0.0,4.71997594833374,-0.0168347395956516,52.0400009155273,0.0,0.0,0.0,3.0,2.56891417503357,-0.0336694791913033,3.33237051963806,0.0,0.0,1.31649661064148,0.0168347395956516,4.0,1.35998809337616,0.0,0.0,109.019996643066
+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%2C1-2H3,0.0,1764.46069335938,0.0,2087.84399414062,1.88988161087036,4.0,2.66666674613953,330.0,11.9187173843384,0.24576410651207,10.0,53.3999519348145,-0.0381821095943451,40.4599990844727,3.06810331344604,0.0,2563.7197265625,6.24567461013794,14.2394018173218,-0.145644918084145,30.471134185791,3.64101243019104,8.0,7.52440166473389,0.0521703064441681,3.34710741043091,66.6702117919922,0.0,61.7035903930664,736.059997558594
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,467.877197265625,0.0,486.367797851562,1.88988161087036,0.0,0.0,29.0,2.38110160827637,0.0575945116579533,0.0,55.3858451843262,-0.0193895921111107,28.2399997711182,1.09525692462921,2.0,0.0,1.63265311717987,5.88737630844116,-0.0199024472385645,14.9922456741333,1.47297072410583,0.0,4.18244075775146,0.0104947844520211,0.979591846466064,24.413890838623,0.0,0.0,139.020004272461
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,551.184143066406,0.0,608.357971191406,2.94168281555176,,1.3731781244278,74.0,6.4474196434021,0.125796630978584,4.0,18.0727424621582,-0.0284726526588202,23.7900009155273,0.719313383102417,0.0,303.427215576172,3.40828394889832,6.31315803527832,-0.0203841160982847,12.1179227828979,0.904225766658783,3.0,3.28457045555115,-0.0315805450081825,1.75,19.1875820159912,,14.8443031311035,166.020004272461
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,2.0,250.480194091797,1.0,224.30989074707,0.0,3.0,0.0,19.0,1.0,0.0976628810167313,0.0,28.1382598876953,-0.0319355763494968,0.0,0.420848786830902,0.0,0.0,2.25,4.47903060913086,-0.0436616763472557,9.85521221160889,0.0,0.0,2.07722210884094,0.0267658121883869,4.0,17.4255065917969,0.0,0.0,5.03000020980835
+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%29,0.0,802.583129882812,0.0,886.057067871094,1.65096366405487,,3.18138217926025,201.0,6.4474196434021,0.361402928829193,5.0,17.268913269043,-0.313795208930969,45.060001373291,0.897701799869537,0.0,839.272521972656,5.91499996185303,9.4819402694702,0.216979131102562,16.8272018432617,1.14877307415009,3.0,4.65874338150024,-0.09962410479784,3.81096410751343,22.3252010345459,,18.8269233703613,751.039978027344
+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%2C1-2H3,2.0,1099.60949707031,0.0,1237.93249511719,0.57235711812973,3.0,1.83426427841187,247.0,3.48040437698364,0.571382164955139,3.0,55.5998229980469,-0.443670034408569,82.4800033569336,2.22813415527344,0.0,1381.26000976562,6.96320009231567,13.6315879821777,0.329808801412582,38.3745613098145,3.04332137107849,4.0,8.70742702484131,-0.25175353884697,4.56599283218384,63.9124336242676,0.0,60.8240852355957,535.090026855469
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,552.240356445312,0.0,598.297607421875,4.25141477584839,,1.50854408740997,113.0,8.42163562774658,0.137390077114105,6.0,12.1344566345215,-0.0364430397748947,43.0900001525879,0.455784529447556,1.0,362.955688476562,4.13265323638916,6.50210618972778,-0.0264582820236683,11.4982776641846,0.461217373609543,2.0,3.62482666969299,0.00258159916847944,2.5,14.3286466598511,,8.8303689956665,374.019989013672
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,145.791488647461,0.0,128.6171875,0.0,0.0,1.0,19.0,1.0,0.0831938609480858,0.0,5.77446889877319,-0.0340047217905521,20.2299995422363,0.182574182748795,0.0,0.0,2.25,3.73167061805725,-0.00635155150666833,4.33209180831909,0.0,0.0,1.8791766166687,-0.00124065729323775,4.0,2.66418385505676,0.0,0.0,176.009994506836
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,698.294372558594,0.0,660.261840820312,5.26933193206787,0.0,3.31746673583984,122.0,0.0,0.0553007423877716,0.0,22.2555065155029,-0.0291747413575649,50.5999984741211,0.0,2.0,423.092407226562,9.0,8.69213008880615,-0.0144477123394608,15.6791410446167,0.0,0.0,6.37831497192383,0.0287320986390114,9.14285755157471,16.4673233032227,0.0,9.33957004547119,639.02001953125
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,2.0,211.321029663086,0.0,211.235198974609,6.08364343643188,0.0,0.0,36.0,0.0,0.0791397169232368,3.0,6.35998821258545,-0.0437007546424866,12.8900003433228,0.0,0.0,0.0,2.22222232818604,3.33396482467651,0.000813454913441092,6.33237028121948,0.0,0.0,1.84973108768463,0.00331744039431214,1.33333337306976,3.16618514060974,0.0,0.0,91.0100021362305
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,210.80305480957,0.0,185.226409912109,3.96540641784668,0.0,1.80720400810242,38.0,0.0,0.0296331718564034,0.0,6.35998821258545,-0.0120891109108925,26.0200004577637,0.0,3.0,59.6695976257324,5.0,4.40577745437622,-0.00252518872730434,5.16618537902832,0.0,0.0,2.61535501480103,-0.000196016000700183,5.33333349227905,3.16618514060974,0.0,2.16618514060974,294.010009765625
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,310.086273193359,0.0,289.183959960938,0.5,3.0,0.0,29.0,2.0,0.149364098906517,0.0,29.1382598876953,-0.0248940158635378,0.0,0.742307484149933,1.0,32.0823135375977,3.20000004768372,5.39324426651001,-0.0746820494532585,10.8552122116089,0.420848786830902,0.0,3.07471776008606,-3.46944695195361e-18,3.0,23.3289813995361,0.0,8.71275329589844,70.0299987792969
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,485.912841796875,0.0,515.63671875,6.67872285842896,,1.96925938129425,102.0,7.00378656387329,0.0561559088528156,5.0,10.7744693756104,-0.0182655863463879,20.2299995422363,0.305482387542725,2.0,267.409027099609,4.0,6.17082834243774,-0.011628333479166,10.3320922851562,0.354761809110641,2.0,3.6056342124939,-0.000778950634412467,2.65088748931885,10.6641836166382,,6.33209180831909,394.010009765625
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,1.0,827.103698730469,1.0,956.59130859375,0.5,,0.400000005960464,147.0,5.08567523956299,0.44661208987236,5.0,62.4904251098633,-0.121785074472427,80.6699981689453,1.10364389419556,0.0,1018.21472167969,5.36507940292358,9.14608192443848,-0.0694768130779266,23.2541599273682,1.3950297832489,5.0,4.50844240188599,0.0156904235482216,2.57142853736877,49.3147354125977,,50.1406707763672,231.070007324219
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,628.995300292969,0.0,705.429748535156,1.5,,0.0,99.0,6.60385465621948,0.219699308276176,5.0,27.559965133667,-0.0362809859216213,44.0200004577637,0.785635828971863,0.0,406.621185302734,3.59999990463257,6.81691455841064,-0.0604977905750275,15.4017524719238,1.00164878368378,4.0,3.48580765724182,0.0258598495274782,1.9753086566925,29.6674747467041,,25.1841659545898,86.0400009155273
+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%29,1.0,780.319885253906,0.0,855.311401367188,2.14426136016846,,1.14297616481781,155.0,7.57937431335449,0.186987280845642,6.0,29.559965133667,-0.0831747055053711,32.5900001525879,0.960093557834625,1.0,621.462097167969,5.02422142028809,8.60137176513672,-0.00109663745388389,17.5679378509521,0.797893106937408,3.0,4.60340785980225,-0.022501839324832,3.32409977912903,32.6824417114258,0.0,18.1761169433594,328.040008544922
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,301.117340087891,0.0,277.572448730469,7.47342491149902,0.0,2.00414514541626,74.0,0.0,0.0834003686904907,0.0,8.77446937561035,-0.0336307436227798,20.2299995422363,0.0,5.0,142.963150024414,7.0,5.68985414505005,-0.00744553282856941,7.33209180831909,0.0,0.0,3.52333450317383,-0.000603174732532352,7.19999980926514,5.33209180831909,0.0,4.33209180831909,473.010009765625
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,786.099060058594,1.0,920.991394042969,4.50879764556885,,1.21097099781036,126.0,10.5838384628296,0.247973918914795,7.0,14.5489377975464,-0.0791632160544395,34.1399993896484,0.807193577289581,0.0,759.052734375,3.63000011444092,7.20324802398682,-0.00159189652185887,14.6641836166382,1.04036831855774,2.0,4.06294870376587,-0.00467070564627647,1.64609050750732,23.3246440887451,0.0,17.3246440887451,328.019989013672
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,457.002960205078,0.0,486.5703125,3.53277564048767,,0.0,54.0,5.11154460906982,0.0518310517072678,6.0,23.4255065917969,-0.0133705800399184,0.0,0.407200127840042,0.0,129.127227783203,2.51999998092651,5.57718801498413,-0.00369076454080641,11.9034748077393,0.558491766452789,2.0,2.95526051521301,-0.0207556448876858,1.79999995231628,14.8069496154785,0.0,14.6162281036377,88.0199966430664
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,556.088806152344,0.0,529.158081054688,15.159595489502,0.0,2.20812511444092,182.0,0.0,0.0296331718564034,0.0,12.3599882125854,-0.0120891109108925,26.0200004577637,0.0,9.0,381.972747802734,11.0,8.64841842651367,-0.00252518872730434,11.1661853790283,0.0,0.0,5.61535501480103,-0.000196016044355929,11.1111106872559,9.16618537902832,0.0,8.16618537902832,1164.01000976562
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,1.0,470.634307861328,1.0,521.519958496094,2.94168281555176,,0.0,74.0,6.4474196434021,0.23455548286438,5.0,19.9892673492432,-0.0614552386105061,17.0699996948242,0.582990348339081,0.0,247.103988647461,3.40828394889832,5.72950744628906,0.0141267096623778,12.8656148910522,0.629416704177856,3.0,3.02432322502136,-0.169323801994324,1.75,21.2647514343262,,18.9057903289795,106.029998779297
+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-1,2.0,959.0341796875,0.0,1108.70446777344,1.31037068367004,0.0,3.62324571609497,1935228928.0,4.22385740280151,0.482461780309677,0.0,22.7071685791016,-0.325257003307343,85.0800018310547,1.76436161994934,3.0,1301.06066894531,6.80529308319092,9.44855976104736,0.316541910171509,17.6610164642334,2.40301728248596,0.0,5.36419868469238,-0.429565012454987,3.0625,33.3180313110352,0.0,33.7520942687988,817.059997558594
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,675.89208984375,0.0,741.601379394531,13.9952611923218,,0.0,174.0,8.07939052581787,0.116519190371037,12.0,13.7744693756104,-0.0512294694781303,9.22999954223633,0.225176215171814,0.0,536.088928222656,5.02422142028809,7.18175077438354,-0.018239164724946,14.6641836166382,0.293217599391937,2.0,4.22961568832397,0.00758837070316076,3.0,15.3283681869507,0.0,10.6641836166382,420.010009765625
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0,687.497192382812,0.0,716.25244140625,11.0447807312012,,2.04400444030762,233.0,6.27247476577759,0.157955780625343,6.0,15.1344566345215,-0.0744699761271477,35.25,0.237791046500206,4.0,499.203460693359,7.3125,8.83053398132324,-0.00885760132223368,14.8303689956665,0.239170983433723,2.0,5.30994844436646,0.00143634167034179,5.48096895217896,15.3286466598511,,10.8303689956665,907.02001953125
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0,811.440490722656,0.0,921.857727050781,0.0,,0.0,89.0,3.04182171821594,0.187801614403725,6.0,42.6254844665527,-0.0110658500343561,20.2299995422363,1.61306118965149,0.0,508.041900634766,3.1640625,8.06013774871826,-0.0858092233538628,19.1390419006348,1.93038213253021,5.0,4.06874370574951,-0.0311210956424475,1.60000002384186,54.5675621032715,0.0,43.2092895507812,59.0499992370605
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,2.0,339.465759277344,0.0,334.060577392578,0.793700516223907,0.0,1.97590124607086,118.0,3.0,0.566212594509125,0.0,14.0978765487671,-0.290453940629959,52.5999984741211,0.142258897423744,1.0,275.556518554688,6.69421482086182,6.75431346893311,0.0839902088046074,11.9925518035889,0.173112526535988,0.0,3.51516723632812,-0.320293962955475,6.40000009536743,11.9925518035889,0.0,13.7620601654053,374.040008544922
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,1.0,521.010314941406,0.0,579.749267578125,0.333333343267441,0.0,1.43721640110016,91.0,4.52174520492554,0.240013897418976,2.0,12.4944448471069,-0.0934025794267654,56.9099998474121,0.603042721748352,0.0,383.581726074219,3.59999990463257,6.41899108886719,-0.00152873003389686,11.8306474685669,0.768009126186371,4.0,3.22177743911743,-0.0877346470952034,1.9753086566925,16.6610164642334,0.0,13.4082860946655,251.029998779297
+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%29,2.0,929.873413085938,0.0,1059.33142089844,1.65096366405487,0.0,3.20689177513123,186.0,4.6288104057312,0.408514052629471,0.0,19.0433826446533,-0.299252420663834,82.25,1.68842089176178,3.0,1117.29040527344,5.55765581130981,9.89577293395996,0.287437975406647,17.6610164642334,1.95856809616089,0.0,5.52292728424072,-0.339144915342331,3.02972650527954,30.3180313110352,0.0,27.7555408477783,916.049987792969
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,486.927520751953,1.0,479.509063720703,8.17888736724854,0.0,4.01203870773315,116.0,0.0,0.214923158288002,0.0,12.1344566345215,-0.170691668987274,20.3099994659424,0.235278815031052,4.0,376.435211181641,8.10000038146973,7.675452709198,0.102688163518906,10.8306474685669,0.268184781074524,0.0,4.54057025909424,-0.0304331202059984,6.40000009536743,10.9965543746948,1.0,9.99655437469482,731.02001953125
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,177.885971069336,0.0,151.20263671875,0.0,3.0,0.0,9.0,0.0,0.146240457892418,0.0,27.1382598876953,-0.109680347144604,0.0,0.0,0.0,0.0,1.33333337306976,3.97903060913086,0.0365601144731045,8.85521221160889,0.0,0.0,1.96396100521088,0.0,,0.0,0.0,0.0,4.03000020980835
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,237.010757446289,0.0,226.8486328125,2.38110160827637,,1.04004192352295,63.0,0.0,0.147763907909393,0.0,10.2689142227173,-0.063737653195858,52.9000015258789,0.157735019922256,1.0,101.099388122559,5.14285707473755,4.87120962142944,0.0357097610831261,8.5779161453247,0.111535504460335,0.0,2.46224331855774,-0.0688305199146271,5.0,7.32864665985107,,5.0517430305481,233.039993286133
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,417.618835449219,0.0,450.041473388672,5.08567523956299,,1.70639371871948,67.0,5.67623996734619,0.0959816724061966,4.0,9.35998821258545,-0.0282039176672697,23.7900009155273,0.426612436771393,0.0,162.610809326172,3.23966932296753,5.25661468505859,-0.0172173585742712,9.16618537902832,0.401657193899155,2.0,2.8009569644928,0.00482364930212498,1.70414197444916,10.3323707580566,,5.4985556602478,184.009994506836
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,641.813232421875,0.0,626.6025390625,0.0,0.0,0.0,56.0,0.0,0.0211567878723145,0.0,20.2555065155029,0.0001715820399113,50.5999984741211,1.29741632938385,2.0,290.205688476562,3.9375,7.27469635009766,-0.0134859783574939,16.4673233032227,0.749063670635223,0.0,4.6569766998291,-0.000799812085460871,7.19999980926514,11.6791410446167,0.0,4.0,385.019989013672
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,1.0,404.672241210938,0.0,432.809356689453,6.08364343643188,,0.0,69.0,4.74510288238525,0.0980260223150253,5.0,10.1344566345215,-0.0554384179413319,44.0800018310547,0.239709228277206,0.0,178.080841064453,3.23966932296753,4.83396482467651,0.00853497348725796,9.49827766418457,0.211746796965599,1.0,2.63429045677185,-0.00204255152493715,2.0,9.99655437469482,,5.99655437469482,184.020004272461
+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%29,1.0,744.509521484375,0.0,768.106201171875,3.92513632774353,,0.000157717935508117,1935228928.0,7.27411651611328,0.50348836183548,0.0,27.36008644104,-0.267260909080505,115.069999694824,0.339063942432404,5.0,453.390502929688,8.16326522827148,10.0411748886108,0.0627587363123894,26.501443862915,0.398394554853439,2.0,5.72695827484131,-0.0235917773097754,10.8512115478516,15.9928302764893,,12.9928302764893,689.070007324219
+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%2C1-2H3,2.0,982.750549316406,0.0,1060.421875,10.2197999954224,,3.50760173797607,400.0,11.9879331588745,0.543883979320526,4.0,23.0978755950928,-0.370086222887039,52.5999984741211,0.470791757106781,4.0,1136.38024902344,10.6875,12.1850347518921,0.168585374951363,21.9925518035889,0.549710690975189,2.0,7.12942743301392,-0.0214339457452297,7.02551031112671,28.9851036071777,0.0,26.9851036071777,1384.0400390625
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,240.728927612305,0.0,249.101669311523,1.0,0.0,0.666666686534882,29.0,1.0,0.126900359988213,0.0,6.71997594833374,-0.0846203714609146,25.7800006866455,0.20412415266037,0.0,0.0,1.63265311717987,3.99156379699707,0.0128357857465744,6.66474103927612,0.216506347060204,0.0,2.36180734634399,0.00833440199494362,0.979591846466064,2.0,0.0,0.0,226.020004272461
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,1.0,350.714263916016,0.0,363.7353515625,5.08567523956299,0.0,1.67081260681152,60.0,3.04182171821594,0.0777793452143669,4.0,8.35998821258545,-0.0330088958144188,12.8900003433228,0.19669634103775,1.0,112.1103515625,3.11111116409302,4.96372127532959,-0.0127048436552286,8.33237075805664,0.19669634103775,1.0,2.83114099502563,0.00502702174708247,1.79999995231628,7.33237028121948,0.0,3.0,233.009994506836
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.0,374.542022705078,0.0,360.666381835938,0.0,4.0,0.0,24.0,0.0,0.134521722793579,0.0,36.8510131835938,-0.0448405742645264,0.0,1.4578629732132,0.0,0.0,2.22222232818604,5.53557348251343,-0.0672608613967896,12.8069496154785,0.0,0.0,2.51778674125671,0.0448405742645264,3.0,34.8510131835938,0.0,0.0,5.03999996185303
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,567.954345703125,0.0,588.853271484375,13.4157161712646,,2.186856508255,135.0,4.79707670211792,0.00121112167835236,5.0,11.0,-0.000284783745883033,0.0,0.219416096806526,4.0,363.178253173828,5.625,7.21517848968506,-0.000266181479673833,11.0,0.273001730442047,1.0,4.47134399414062,-4.99246998515446e-05,3.78698229789734,10.0,,7.0,619.0
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,353.765655517578,0.0,375.984771728516,3.96540641784668,,1.3731781244278,54.0,4.29827976226807,0.054429791867733,5.0,8.77446937561035,-0.0200992170721292,20.2299995422363,0.370301723480225,0.0,70.842643737793,2.51999998092651,4.75661468505859,-0.00167577096726745,8.33209228515625,0.283422887325287,2.0,2.5509569644928,-0.00554914213716984,1.48760330677032,8.99627590179443,,2.33209204673767,200.009994506836
+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%2C14H2,1.0,899.480651855469,0.0,1013.64093017578,8.131911277771,,0.0,272.0,12.2879676818848,0.325040847063065,11.0,19.6833953857422,-0.166677996516228,72.5500030517578,0.558330416679382,0.0,934.036437988281,6.25,8.95986270904541,0.0722829103469849,19.4945526123047,0.63447767496109,4.0,5.02337169647217,-0.142746403813362,3.72889423370361,26.6532897949219,,23.9253253936768,569.039978027344
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,673.006164550781,0.0,631.079833984375,5.8963303565979,0.0,3.18138217926025,122.0,0.0,0.0532336235046387,0.0,22.2555065155029,-0.0292586721479893,50.5999984741211,0.0,2.0,404.331207275391,9.0,8.69213008880615,0.00104014680255204,15.6791410446167,0.0,0.0,6.37831497192383,0.00268669822253287,9.14285755157471,10.3395700454712,0.0,9.33957004547119,639.02001953125
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,2.0,299.128326416016,0.0,292.724914550781,1.0,0.0,0.894427180290222,74.0,1.3731781244278,0.372097313404083,0.0,11.3234071731567,-0.21013705432415,46.5299987792969,0.244929805397987,0.0,154.773468017578,4.83950614929199,5.38503074645996,0.0149889225140214,9.32836818695068,0.122160486876965,0.0,2.61670446395874,0.0649631768465042,4.5,10.434928894043,0.0,5.66418409347534,252.029998779297
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,4985.09033203125,2.0,5991.9560546875,14.0841579437256,,0.0,2568.0,38.9521408081055,1.23233139514923,26.0,93.5135040283203,-0.46342945098877,385.959991455078,4.51727199554443,0.0,9141.396484375,17.40234375,29.471809387207,0.0164154507219791,100.737205505371,5.56634616851807,12.0,18.3541851043701,-0.176460549235344,10.3834991455078,136.310974121094,,149.746063232422,4145.240234375
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,476.743927001953,0.0,503.273559570312,3.30192732810974,,0.0,58.0,5.65685415267944,0.0304300915449858,6.0,51.6180801391602,-0.00926522258669138,26.0200004577637,0.489075571298599,0.0,108.16357421875,2.51999998092651,5.85071229934692,-0.00133987504523247,13.8188610076904,0.385721743106842,2.0,3.09202289581299,-0.000647097884211689,1.79999995231628,18.6377220153809,,7.81886053085327,140.020004272461
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,362.415679931641,0.0,350.808044433594,0.0,4.0,0.0,24.0,0.0,0.20918470621109,0.0,36.8510131835938,-0.0697282329201698,0.0,1.94381725788116,0.0,0.0,2.22222232818604,5.69027423858643,-0.104592353105545,12.8069496154785,0.0,0.0,2.95194792747498,0.0697282329201698,3.0,34.8510131835938,0.0,0.0,19.0400009155273
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,538.196472167969,0.0,578.507629394531,3.30192732810974,,3.88832259178162,88.0,5.65685415267944,0.0829566419124603,5.0,10.3599882125854,-0.0558863766491413,3.24000000953674,0.685786485671997,0.0,291.777465820312,3.40828394889832,6.75661468505859,0.00952425319701433,10.498556137085,0.540862739086151,2.0,3.43940114974976,0.00554840033873916,2.28571438789368,11.3323707580566,,6.16618537902832,439.010009765625
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,1.0,450.91650390625,0.0,435.928314208984,0.0,0.0,0.0,96.0,0.0,0.279083609580994,0.0,18.3966674804688,-0.215917870402336,79.4800033569336,0.444746911525726,0.0,265.070159912109,5.76000022888184,6.97463417053223,0.0902719870209694,14.0557765960693,0.195091232657433,0.0,3.84184956550598,0.0347242802381516,5.53086423873901,13.6323146820068,0.0,8.66633987426758,271.049987792969
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,1.0,443.977172851562,1.0,497.384246826172,4.94145393371582,,0.0,112.0,6.26120090484619,0.399866342544556,4.0,17.2806015014648,-0.233165442943573,17.0699996948242,0.450940012931824,0.0,327.374328613281,3.80622839927673,5.92889308929443,0.0451923012733459,14.077446937561,0.437986493110657,2.0,3.16269135475159,0.0262911561876535,2.77777767181396,19.1548938751221,,15.1548948287964,157.039993286133
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0,384.353973388672,0.0,410.83740234375,3.96540641784668,,0.0,54.0,4.29827976226807,0.0881220549345016,6.0,16.4872226715088,-0.0187772326171398,20.2299995422363,0.409902840852737,0.0,74.1790618896484,2.51999998092651,4.89050817489624,-0.0415751188993454,10.2838296890259,0.312728554010391,2.0,2.61790370941162,0.0168833639472723,1.48760330677032,15.49964427948,,4.28382921218872,113.019996643066
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,2.0,458.653198242188,2.0,429.878112792969,11.2405834197998,0.0,4.25040102005005,122.0,0.0,0.0027289274148643,2.0,10.0,-0.000875590892974287,0.0,0.0,6.0,278.591125488281,9.0,6.81155490875244,-0.000432746193837374,9.0,0.0,0.0,4.13299322128296,-1.97048047994031e-05,9.14285755157471,7.0,0.0,6.0,639.0
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,2.0,502.193420410156,1.0,531.114685058594,6.40992593765259,0.0,1.39613628387451,118.0,5.14491653442383,0.267305880784988,1.0,12.5489377975464,-0.174462333321571,26.2999992370605,0.28739070892334,6.0,342.497833251953,4.79289960861206,6.71383762359619,0.0612367428839207,11.9962759017944,0.377112537622452,0.0,4.15737056732178,-0.0104256104677916,3.26530623435974,12.6604595184326,0.0,8.99627590179443,515.02001953125
+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%2C1-3H3,1.0,1156.4736328125,1.0,1308.97241210938,10.4966163635254,,4.59843301773071,339.0,13.3479442596436,0.255403369665146,10.0,20.5489387512207,-0.105805061757565,26.2999992370605,1.575115442276,0.0,1239.00732421875,6.63520431518555,11.5126485824585,-0.0223246999084949,20.9962768554688,1.60090887546539,4.0,6.32536029815674,0.0119964824989438,4.5,27.9925518035889,0.0,22.6604595184326,1102.02001953125
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,1.0,246.400985717773,0.0,227.785949707031,2.38110160827637,0.0,2.24957680702209,65.0,1.04004192352295,0.270854264497757,0.0,9.54893779754639,-0.165358111262321,26.2999992370605,0.0589255653321743,2.0,118.581977844238,5.14285707473755,5.43781709671021,0.0505840703845024,7.99627590179443,0.0416666679084301,0.0,2.90403032302856,-0.0157024636864662,7.19999980926514,5.66418409347534,0.0,4.66418409347534,305.019989013672
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0,423.152557373047,0.0,460.313079833984,1.65096366405487,,0.0,67.0,5.85380077362061,0.148981004953384,6.0,18.2616920471191,-0.0269017349928617,40.4599990844727,0.40541335940361,0.0,149.743728637695,2.72222232818604,5.26037120819092,-0.0489269830286503,11.6159210205078,0.383877635002136,3.0,2.75219416618347,-0.0059116818010807,1.70414197444916,16.006311416626,,9.54790687561035,124.029998779297
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,371.371765136719,0.0,387.458221435547,7.73231601715088,,0.0,60.0,3.96540641784668,0.0295683071017265,0.0,8.35998821258545,-0.0122158136218786,26.0200004577637,0.20412415266037,5.0,112.549018859863,3.11111116409302,4.67120838165283,-0.00217621214687824,8.16618537902832,0.196418553590775,1.0,2.6724853515625,-0.000379743170924485,1.79999995231628,7.33237028121948,,3.33237051963806,233.009994506836
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,355.050231933594,0.0,355.142730712891,0.0,0.0,0.0,43.0,0.0,0.0750840380787849,0.0,8.77446937561035,-0.0243248660117388,20.2299995422363,1.02730774879456,1.0,137.986129760742,3.11111116409302,6.17926454544067,-0.011153245344758,7.33209180831909,1.11406552791595,0.0,3.23426651954651,-0.00209324085153639,2.8125,9.32836818695068,0.0,4.0,473.010009765625
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,159.586837768555,0.0,140.715438842773,0.0,0.0,0.5,19.0,1.0,0.0633089244365692,0.0,5.71997594833374,-0.0145403733476996,52.0400009155273,0.136082768440247,1.0,0.0,2.25,3.43915748596191,-0.031295120716095,4.33237028121948,0.0,0.0,1.72718024253845,0.01418103184551,4.0,2.52617335319519,0.0,0.0,176.020004272461
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,2.0,871.670166015625,0.0,989.142395019531,0.908560276031494,0.0,2.21041893959045,119.0,4.30176639556885,0.38701993227005,0.0,21.3966674804688,-0.213902652263641,72.7099990844727,1.11489295959473,1.0,862.436950683594,4.48148155212402,8.55698871612549,0.154560446739197,16.3310813903809,1.69744086265564,0.0,4.66882371902466,-0.3128522336483,2.08333325386047,30.3364334106445,2.0,30.0001106262207,469.049987792969
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,1.0,580.630432128906,1.0,639.647766113281,2.7494592666626,,0.0,84.0,7.30836629867554,0.191833645105362,5.0,26.1999759674072,-0.0621572472155094,17.0699996948242,0.699150860309601,0.0,296.342407226562,3.40828394889832,6.48543643951416,0.00090843508951366,14.2355670928955,0.799457132816315,3.0,3.39630460739136,-0.0639977529644966,1.99111115932465,22.4228706359863,0.0,22.2123985290527,106.029998779297
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,2.0,446.057952880859,0.0,467.789184570312,8.45335292816162,0.0,0.0,107.0,4.19535875320435,0.163015842437744,2.0,11.1344566345215,-0.0769496932625771,33.1199989318848,0.20407934486866,2.0,250.609970092773,4.76033067703247,5.8251485824585,0.00411953218281269,10.6644620895386,0.244447663426399,1.0,3.43019580841064,-0.00846162531524897,3.11111116409302,9.66446208953857,0.0,6.49827718734741,351.019989013672
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,91.8749542236328,0.0,64.7898406982422,0.0,2.0,0.0,6.0,0.0,0.104592353105545,0.0,18.4255065917969,-0.0697282329201698,0.0,0.0,0.0,0.0,2.0,2.97489356994629,0.0174320582300425,5.90347480773926,0.0,0.0,1.60356748104095,0.0,0.0,0.0,0.0,0.0,10.0200004577637
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,556.8154296875,0.0,513.476379394531,2.52506470680237,0.0,2.74635624885559,74.0,0.0,0.0553488358855247,0.0,20.2555065155029,-0.0290999952703714,50.5999984741211,0.0,0.0,264.519897460938,7.0,7.27791690826416,-0.0148008465766907,13.6791410446167,0.0,0.0,5.37831497192383,0.029118612408638,7.19999980926514,11.1277532577515,0.0,7.33957052230835,385.019989013672
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,318.789672851562,0.0,307.36474609375,2.94168281555176,0.0,3.26598644256592,54.0,0.0,0.183996796607971,0.0,9.13445663452148,-0.0877182856202126,23.4699993133545,0.428031176328659,0.0,148.105316162109,5.14285707473755,5.72285413742065,-0.0672216787934303,7.83064794540405,0.431720674037933,0.0,3.17912459373474,0.094958208501339,3.67346930503845,7.55346584320068,1.0,5.66418409347534,428.019989013672
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,338.637329101562,0.0,371.591827392578,3.30192732810974,,0.0,88.0,5.65685415267944,0.12105143815279,6.0,13.4109706878662,-0.0167280063033104,34.1399993896484,0.262696802616119,0.0,153.523284912109,3.40828394889832,4.95107555389404,-0.0118653699755669,11.8549022674561,0.220364063978195,2.0,2.59910464286804,0.000860255968291312,2.28571438789368,13.8243083953857,,8.07633781433105,106.040000915527
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,4.0,983.791687011719,0.0,1103.51428222656,7.38071346282959,0.0,0.0,328.0,7.64750289916992,0.753251075744629,0.0,23.5378284454346,-0.441086739301682,17.0699996948242,0.796075522899628,1.0,1029.44421386719,7.13580226898193,10.4495258331299,-0.143017560243607,22.9902210235596,1.12242066860199,0.0,6.06146907806396,0.321773022413254,5.11999988555908,28.5945777893066,2.0,25.8980331420898,954.080017089844
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,1453.10961914062,0.0,1664.759765625,8.69190216064453,,0.0,277.0,17.8274536132812,0.148104220628738,10.0,48.8510131835938,-0.0611044876277447,0.0,1.6759979724884,0.0,1931.59460449219,6.43787002563477,12.3090763092041,-0.0235431902110577,26.8069496154785,2.2754955291748,4.0,6.99661874771118,0.010689465329051,3.75,41.613899230957,,43.5173721313477,535.039978027344
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,645.704162597656,0.0,625.938781738281,15.159595489502,0.0,3.91727495193481,239.0,2.20812511444092,0.121041655540466,1.0,14.7744693756104,-0.0234891343861818,17.0699996948242,0.102062076330185,10.0,480.387420654297,11.0769233703613,9.97931575775146,-0.0351925380527973,13.3320922851562,0.0721687823534012,0.0,6.26478433609009,-0.00172985868994147,13.0909090042114,11.3320922851562,0.0,10.3320922851562,1339.01000976562
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,218.281509399414,0.0,191.182907104492,3.96540641784668,0.0,3.61440801620483,38.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,4.0,62.8760070800781,5.0,4.8284273147583,0.0,5.0,0.0,0.0,2.91421365737915,0.0,5.33333349227905,3.0,0.0,2.0,331.0
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,845.779113769531,0.0,945.657958984375,2.38110160827637,,0.0,83.0,5.3686580657959,0.148241385817528,5.0,41.8510131835938,-0.061004500836134,0.0,1.32344186306,0.0,671.68310546875,3.59999990463257,8.34497451782227,0.0393156111240387,18.8069496154785,2.47606730461121,3.0,4.47589302062988,-0.122636020183563,1.9753086566925,34.5173721313477,,62.2741928100586,115.040000915527
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,2.0,718.696838378906,0.0,746.991577148438,0.0,0.0,0.0,161.0,0.0,0.500825941562653,0.0,23.5311241149902,-0.35731640458107,99.7900009155273,0.739745199680328,0.0,706.517272949219,7.3125,9.33009624481201,0.0755857601761818,18.8864231109619,0.80246776342392,0.0,4.91400766372681,0.117517948150635,5.48096895217896,27.8798160552979,1.0,22.164493560791,494.070007324219
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,2.0,963.81689453125,0.0,1082.68444824219,8.60926532745361,,0.0,217.0,12.6136083602905,0.220968261361122,8.0,59.3925476074219,-0.0819059908390045,17.0699996948242,0.828795671463013,0.0,917.398864746094,5.36507940292358,9.43822479248047,-0.0102900052443147,22.317138671875,0.838208794593811,3.0,5.26788663864136,-0.0587615855038166,2.98224854469299,32.9660911560059,0.0,22.3686027526855,366.029998779297
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,759.186584472656,0.0,940.187744140625,1.65096366405487,0.0,3.13824582099915,73.0,3.96540641784668,0.118140250444412,1.0,11.7744693756104,-0.0253007356077433,17.0699996948242,4.49470043182373,3.0,112.637977600098,1.83673465251923,7.6069188117981,-0.0258152820169926,12.3320922851562,5.87306785583496,0.0,4.51640272140503,-0.00740462262183428,0.665972948074341,20.3283672332764,0.0,3.99627590179443,674.010009765625
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,300.981719970703,0.0,311.011962890625,6.08364343643188,,0.0,45.0,3.04182171821594,0.0153829231858253,6.0,7.35998821258545,-0.00502963690087199,26.0200004577637,0.111111111938953,0.0,34.5240516662598,2.34375,3.96410155296326,-0.00247410940937698,7.16618537902832,0.096225045621395,1.0,2.19935870170593,-0.000180991701199673,1.5,5.33237028121948,,1.16618525981903,154.009994506836
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_all_pc.csv b/cv/data/csv/LOAEL_all_pc.csv
index fd8c5aa..384800f 100644
--- a/cv/data/csv/LOAEL_all_pc.csv
+++ b/cv/data/csv/LOAEL_all_pc.csv
@@ -1,440 +1,440 @@
-SMILES,AromaticBonds,MolecularWeight,NumberOfAtoms,khs.ssCH2,C3SP2,RNCG,ALogP,BCUTw-1l,C3SP3,WD.unity,nAtomLAC,KierShape1,C1SP1,VPC-4,KierShape2,C1SP2,nHBAcc,VPC-5,KierShape3,C1SP3,WPATH,VPC-6,nAromBond,khs.tCH,VAdjMat,khs.tN,ALogp2,fragC,khs.dO,BCUTc-1h,WT.unity,PNSA-1,ZagrebIndex1,MDEC-11,PNSA-2,RNCS,BCUTp-1h,MDEC-12,naAromAtom,MDEN-22,WV.unity,khs.sNH2,MDEC-13,PNSA-3,TopologicalDiameter,MDEN-23,MDEC-14,khs.dS,BCUTc-1l,AromaticOHGroups,TopoPSA,BCUTp-1l,PPSA-1,nAtomP,MDEO-22,PPSA-2,khs.sCl,MDEC-44,khs.sCH3,PPSA-3,SCH-3,khs.ssssC,SCH-4,khs.sF,SP-0,WPOL,SCH-5,SP-1,RotatableBonds,Kier1,SCH-6,Wlambda1.unity,Wnu2.unity,nAtomLC,khs.aaaC,SP-2,Kier2,SCH-7,HeavyBonds,SP-3,Kier3,FractionRotatableBonds,khs.sI,khs.ddsN,NumberOfHal,khs.dNH,SP-4,WNSA-1,Wnu1.unity,khs.aaNH,khs.dsssP,SP-5,WNSA-2,bpol,nB,khs.sssN,Weta1.unity,WNSA-3,khs.aaN,ATSm1,SP-6,ATSm2,SP-7,SPC-4,ATSm3,khs.sssCH,SPC-5,Wlambda3.unity,ATSm4,TPSA,khs.ssssN,SPC-6,LogP,NumberOfBonds,ATSm5,ATSp1,VP-0,MDEN-11,Zagreb,ATSp2,MDEN-12,HeteroCycles,ATSp3,VP-1,apol,AcidicGroups,Wlambda2.unity,ATSp4,nAtom,MLogP,VP-2,nHBDon,MDEN-13,ATSp5,VP-3,ATSc1,Weta3.unity,VP-4,MDEO-11,MDEC-33,ATSc2,topoShape,VP-5,MDEO-12,THSA,MDEC-34,ATSc3,khs.dssC,VP-6,ATSc4,RPSA,PetitjeanNumber,khs.dCH2,ATSc5,DPSA-1,HydrophobicGroups,VP-7,NO2Groups,Weta2.unity,VCH-3,DPSA-2,GraphShapeCoefficient,VCH-4,DPSA-3,XLogP,VCH-5,FNSA-1,ECCEN,VCH-6,FNSA-2,khs.sBr,VCH-7,FNSA-3,khs.sSH,SC-3,khs.aasC,RPCG,SC-4,HBA1,SC-5,khs.dsCH,AliphaticOHGroups,HBA2,RHSA,BasicGroups,SC-6,nRotB,khs.ssO,FPSA-1,WK.unity,FPSA-2,LipinskiFailures,HBD1,FPSA-3,WA.unity,khs.ddssS,PolarSurfaceArea,HBD2,C4SP3,khs.ssS,WPSA-1,WPSA-2,khs.aaCH,WPSA-3,khs.dssS,khs.dsN,SO2Groups,khs.aasN,MDEC-22,MDEC-23,VC-3,MDEN-33,MDEC-24,RPCS,VC-4,C2SP1,AMR,VC-5,C2SP2,khs.ssNH,khs.tsC,VC-6,BCUTw-1h,khs.sOH,geomShape,C2SP3,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%2C4-6H2,11.0,364.972992897034,20.0,5.0,1.0,0.226395592093468,1.80680000782013,11.9985208511353,1.0,1.41446852684021,0.0,14.9173553719008,0.0,2.23521614074707,6.01171875,0.0,4.0,3.84781551361084,3.12244897959184,2.0,753.0,4.60160636901855,6.0,0.0,5.32192802429199,0.0,3.26452612876892,1064.06994628906,0.0,0.128000393509865,12.1354551315308,257.608001708984,108.0,0.0,-416.893096923828,0.580274045467377,12.5841312408447,0.0,6.0,0.5,82.8692169189453,0.0,0.0,-36.9931716918945,9.0,1.41421353816986,0.0,0.0,-0.366448760032654,0.0,,6.40316152572632,358.907104492188,6.0,0.0,580.827819824219,2.0,0.0,0.0,23.5298748016357,0.0,1.0,0.0,0.0,14.1649255752563,29.0,0.246399641036987,9.5889539718628,3.0,14.9173555374146,0.403259873390198,1.39363312721252,0.248450264334679,0.0,0.0,9.06695079803467,6.01171875,0.511249542236328,22.0,7.27803897857666,3.12244892120361,0.136363636363636,0.0,0.0,3.0,0.0,6.47003507614136,158.819213867188,0.114839792251587,0.0,0.0,4.40848445892334,-257.020904541016,23.5173110961914,22.0,1.0,0.502785563468933,-22.806848526001,0.0,80.5380325317383,3.26565074920654,33.411247253418,2.07287216186523,3.48787593841553,53.8253860473633,1.0,6.45834922790527,7.72676515579224,54.1557273864746,43.796501159668,0.0,8.3285026550293,3.6642,22.0,63.4700775146484,1671.08520507812,13.9321451187134,0.0,108.0,1986.61828613281,0.0,2.0,2874.470703125,8.18894577026367,45.0606880187988,0.0,3.01505708694458,2678.61987304688,36.0,2.11999988555908,7.31041860580444,2.0,0.0,2609.24438476562,4.8261604309082,0.422011852264404,0.46106806397438,4.03802442550659,0.0,2.18224716186523,-0.204527392983437,0.800000011920929,2.58812427520752,0.0,572.718566894531,2.0,-0.0625816434621811,0.0,1.76239788532257,0.0842152461409569,0.0710388123989105,0.444444447755814,0.0,-0.0374845713376999,101.299102783203,0.0,0.948762476444244,0.0,0.450614929199219,0.0,997.720947265625,8.0,0.0,60.5230484008789,1.83399999141693,0.114827267825603,0.417845398187637,301.0,0.250441700220108,-0.676209092140198,1.0,0.297251284122467,-0.0600036755204201,0.0,1.74481725692749,3.0,0.0881587639451027,0.102062076330185,3.0,0.260110020637512,0.0,0.0,4.0,0.928961157798767,0.0,0.0416666679084301,3.0,1.0,0.58215457201004,0.22753244638443,0.942114531993866,0.0,0.0,0.0381659343838692,38.2667961120605,0.0,39.94,0.0,0.0,0.0,221.271636962891,358.089111328125,3.0,14.5065231323242,0.0,0.0,0.0,0.0,7.63563060760498,10.8951015472412,1.4749641418457,0.0,3.74674820899963,1.93660056591034,0.0510310381650925,0.0,86.92919921875,0.124996617436409,5.0,2.0,0.0,0.0147313913330436,78.9183349609375,0.0,0.802934885025024,2.0,81.446
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,172.14599609375,14.0,8.0,2.0,0.360040009021759,1.37639999389648,11.8999996185303,0.0,1.52147233486176,0.0,10.5155555555556,0.0,1.33956229686737,4.68,0.0,2.0,1.57294845581055,2.75,4.0,315.0,1.85278844833374,0.0,0.0,4.80735492706299,0.0,1.89447700977325,1187.02001953125,0.0,0.0923313945531845,12.0688095092773,36.401798248291,70.0,0.111111111938953,-30.8613910675049,2.85249042510986,10.0116062164307,4.01577949523926,0.0,0.0,56.1696510314941,0.0,0.894427180290222,-4.50718402862549,9.0,0.0,0.0,0.0,-0.306241393089294,0.0,,5.90059566497803,430.679809570312,2.0,0.0,365.129730224609,0.0,0.0,2.0,15.8955821990967,0.0,0.0,0.0,0.0,9.96625518798828,18.0,0.0,6.75402021408081,0.0,10.5155553817749,0.16666667163372,0.990332186222076,0.148524269461632,0.0,0.0,6.03990364074707,4.67999982833862,0.262891709804535,15.0,4.7876935005188,2.75,0.0,0.0,0.0,0.0,0.0,3.51453518867493,17.0026111602783,0.0820571556687355,0.0,0.0,3.00613451004028,-14.4147882461548,28.0105533599854,15.0,2.0,0.414439111948013,-2.10522270202637,0.0,14.7199764251709,1.83991479873657,15.9971113204956,1.04034233093262,1.75930559635162,20.6647415161133,0.0,2.1989119052887,9.28596591949463,18.3323707580566,13.2241411209106,0.0,2.88035488128662,2.1044,15.0,12.3323707580566,944.191284179688,9.5512809753418,0.0,70.0,1063.29992675781,0.0,2.0,1397.30212402344,5.82355165481567,37.989444732666,0.0,1.79251110553741,1250.13012695312,36.0,2.55999994277954,4.81365871429443,0.0,0.0,823.581909179688,3.68120312690735,0.197275653481483,0.544697880744934,2.48398947715759,0.0,1.0,-0.125174596905708,0.800000011920929,1.93499660491943,0.0,453.857482910156,0.0,-0.022059790790081,2.0,1.09885156154633,0.0430801846086979,0.0283122714608908,0.444444447755814,0.0,0.0414571054279804,394.278015136719,0.0,0.589834570884705,0.0,0.56233537197113,0.0,395.991119384766,8.0,0.0,20.4027671813965,-0.225999996066093,0.0,0.077934555709362,200.0,0.111803397536278,-0.0660727992653847,0.0,0.167705103754997,-0.0096496706828475,0.0,0.910683631896973,0.0,0.0509170144796371,0.0,2.0,0.0833333358168602,0.0,0.0,2.0,0.971687734127045,0.0,0.0,0.0,0.0,0.922065436840057,0.327063918113708,0.781725704669952,0.0,0.0,0.0340317003428936,27.616569519043,0.0,6.48,0.0,0.0,0.0,201.162628173828,170.545379638672,0.0,7.4245343208313,0.0,0.0,0.0,0.0,9.90748405456543,8.59655952453613,0.697213590145111,0.142857149243355,0.0,1.00361227989197,0.0,0.0,61.7238006591797,0.0625,0.0,0.0,0.0,0.0,14.0040864944458,0.0,0.74873548746109,4.0,54.6724
-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,12.0,361.417990684509,20.0,0.0,2.0,0.277961194515228,4.09600019454956,11.9985179901123,1.0,1.39882075786591,2.0,16.3718820861678,0.0,3.2610764503479,6.01171875,0.0,1.0,4.27517080307007,3.27662105889352,1.0,744.0,5.03488159179688,12.0,0.0,5.32192802429199,0.0,16.7772159576416,520.059997558594,,0.330760270357132,10.5913572311401,416.777069091797,106.0,0.0,-560.905151367188,4.4883828163147,13.8308811187744,0.0,12.0,0.0,66.6536178588867,0.0,0.0,-47.9766731262207,10.0,0.0,0.0,,-0.374137967824936,0.0,20.2299995422363,6.2119197845459,210.898849487305,6.0,0.0,283.830993652344,,1.0,0.0,22.4758014678955,0.0,2.0,0.0,,14.9662551879883,35.0,0.0,9.24803733825684,3.0,16.3718814849854,0.16666667163372,1.51512801647186,0.245100021362305,6.0,0.0,9.4462833404541,6.01171875,0.25,21.0,7.34388542175293,3.27662110328674,0.142857142857143,,0.0,5.0,0.0,5.27759647369385,261.600921630859,0.143053248524666,0.0,,4.07032012939453,-352.066650390625,11.9388628005981,21.0,0.0,0.505045056343079,-30.1138019561768,0.0,59.3382377624512,2.62091851234436,31.0907783508301,1.85684418678284,5.67183017730713,69.7966995239258,0.0,8.12655830383301,6.48028707504272,64.6417007446289,61.4144630432129,0.0,11.0436019897461,5.5995,21.0,60.6526908874512,1788.92126464844,13.7354831695557,0.0,106.0,2118.89111328125,0.0,0.0,3077.27563476562,7.45107460021973,42.3431358337402,0.0,2.59594202041626,3252.53540039062,29.0,2.33999991416931,7.37605953216553,1.0,0.0,2800.99780273438,4.25868463516235,0.276212781667709,0.466978132724762,2.78280520439148,0.0,1.53261888027191,-0.0928479954600334,1.0,1.83735752105713,0.0,566.261413574219,3.18108296394348,-0.105688974261284,0.0,1.0295535326004,0.0800458118319511,0.0978442281484604,0.5,0.0,0.043412908911705,-205.878219604492,0.0,0.785712778568268,0.0,0.42679762840271,0.0,844.736145019531,9.0,0.0,70.4524765014648,3.36500000953674,0.0,0.664000391960144,301.0,0.0555555559694767,-0.89362221956253,,0.0907718539237976,-0.076435424387455,,2.65470051765442,4.0,0.225426197052002,0.333333343267441,1.0,1.51036298274994,0.0,1.0,1.0,0.902155756950378,0.0,0.705341815948486,3.0,,0.335999578237534,0.208885043859482,0.452193558216095,0.0,1.0,0.0358079709112644,30.5740985870361,,20.23,1.0,0.0,,132.376129150391,178.153869628906,8.0,14.107518196106,,0.0,0.0,0.0,8.69190216064453,12.3619976043701,2.46805334091187,0.0,5.49271249771118,5.13268947601318,0.392416596412659,0.0,94.7104034423828,0.788515388965607,10.0,0.0,0.0,0.380554795265198,34.9729804992676,,0.726434886455536,0.0,86.1928
-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%29,12.0,424.308992385864,31.0,1.0,0.0,0.116360925137997,1.67869997024536,11.8500003814697,0.0,1.31530117988586,2.0,27.24609375,0.0,1.17988204956055,15.0089232599643,1.0,10.0,1.52087438106537,10.2083333333333,1.0,2872.0,1.69609034061432,12.0,0.0,5.95419645309448,0.0,2.81803369522095,1986.10998535156,0.0,0.287826865911484,23.7255001068115,279.318542480469,146.0,0.286178559064865,-901.401794433594,2.02143454551697,11.6893901824951,2.85227680206299,12.0,2.06597971916199,387.968627929688,0.0,3.81638789176941,-52.785457611084,14.0,0.0,0.0,0.0,-0.375667214393616,0.0,163.119995117188,4.5009388923645,487.762176513672,19.0,0.355689316987991,1574.07995605469,0.0,0.0,3.0,39.5920143127441,0.0,0.0,0.0,0.0,22.6396179199219,42.0,0.0,14.9434223175049,10.0,27.24609375,0.170103460550308,3.19859552383423,0.186020374298096,12.0,0.0,12.6684970855713,15.0089235305786,0.216506347060204,32.0,9.62779331207275,10.2083330154419,0.3125,0.0,0.0,0.0,0.0,7.44694137573242,214.259857177734,0.134816780686378,0.0,0.0,5.76913738250732,-691.447937011719,37.3585548400879,32.0,0.0,0.418537557125092,-40.4907073974609,0.0,43.2145195007324,4.00751352310181,39.6578788757324,3.04761838912964,3.29952478408813,54.570484161377,0.0,4.86470222473145,16.1134796142578,54.6859321594238,193.842895507812,0.0,6.43344736099243,4.1805,32.0,55.7047996520996,1969.78576660156,17.9058933258057,0.0,146.0,2231.376953125,0.0,0.0,2920.15380859375,9.6083583831787,61.9814453125,0.0,4.41342639923096,3026.7626953125,53.0,2.45000004768372,6.78241920471191,3.0,0.0,2989.29223632812,4.42312240600586,0.998324871063232,0.43866890668869,2.99299693107605,0.381571412086487,7.11775493621826,-0.830695509910583,1.0,2.0487334728241,1.68707680702209,573.23779296875,0.0,0.51707923412323,4.0,1.23961889743805,-0.346795171499252,0.252702087163925,0.5,0.0,0.371152877807617,208.443649291992,0.0,0.775148987770081,0.0,0.458094775676727,0.0,2475.48168945312,13.0,0.0,92.3774719238281,0.966000020503998,0.0,0.36413186788559,676.0,0.0561312772333622,-1.17510688304901,0.0,0.0902630686759949,-0.0688134357333183,0.0,1.81173121929169,4.0,0.0887908041477203,0.0,11.0,0.0833333358168602,0.0,3.0,11.0,0.747297883033752,2.0,0.0,10.0,3.0,0.63586813211441,0.259372144937515,2.0520396232605,0.0,3.0,0.0516138821840286,136.772918701172,0.0,163.12,3.0,0.0,1.0,374.152954101562,1207.44641113281,8.0,30.370267868042,0.0,4.0,0.0,0.0,9.83304405212402,15.6165952682495,0.73442941904068,0.0,0.0,0.904721736907959,0.0,0.0,124.218597412109,0.0166666675359011,12.0,0.0,0.0,0.0,31.9720726013184,3.0,0.941666305065155,0.0,119.8474
-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%2C3-4H2,0.0,339.993993759155,18.0,2.0,0.0,0.194431900978088,2.72370004653931,11.9985313415527,2.0,1.40796518325806,2.0,14.409972299169,0.0,5.94472932815552,5.17479191438763,2.0,3.0,5.07513189315796,2.65927977839335,2.0,567.0,5.51774215698242,0.0,0.0,5.16992521286011,0.0,7.41854190826416,478.079986572266,2.0,0.269728600978851,11.7811079025269,314.997161865234,96.0,0.0,-451.388519287109,5.37108373641968,14.4949722290039,0.0,0.0,0.0,48.729133605957,0.0,0.0,-46.0157623291016,8.0,0.0,0.0,0.0,-0.279619425535202,0.0,62.6800003051758,6.02031230926514,203.556549072266,5.0,0.0,291.694976806641,4.0,0.0,0.0,11.7305631637573,0.0,1.0,0.0,0.0,13.4996356964111,30.0,0.0641500279307365,8.34304141998291,3.0,14.4099721908569,0.347716152667999,0.668029844760895,0.163548812270164,7.0,0.0,8.34166049957275,5.17479181289673,0.615596115589142,19.0,6.90099382400513,2.65927982330322,0.157894736842105,0.0,0.0,4.0,0.0,4.82265472412109,163.342956542969,0.0567034818232059,0.0,0.0,4.03859043121338,-234.069198608398,17.6948623657227,19.0,1.0,0.353316783905029,-23.861644744873,0.0,56.8876953125,2.42504143714905,31.5867538452148,1.55934536457062,5.07260036468506,73.2724914550781,3.0,5.97718906402588,9.18629169464111,90.4400482177734,76.3759307861328,0.0,8.53145694732666,3.4588,19.0,42.1304550170898,1708.55078125,12.8249940872192,0.0,96.0,2025.01196289062,0.0,1.0,2885.89379882812,7.62444305419922,37.9251365661621,0.0,1.92678606510162,2677.8310546875,27.0,1.67999994754791,8.20241355895996,0.0,0.0,2071.3046875,6.16645097732544,0.508817732334137,0.520355045795441,3.44831490516663,0.25,4.4615421295166,-0.194331899285316,1.0,2.69017839431763,0.0,442.177795410156,1.85053586959839,-0.0395347066223621,2.0,1.70590054988861,-0.0138863427564502,0.147286430001259,0.5,0.0,0.00565024605020881,-111.440620422363,0.0,1.16393792629242,0.0,0.534293353557587,0.0,743.08349609375,7.0,0.0,57.7463226318359,2.76999998092651,0.0372678004205227,0.607453286647797,235.0,0.184332758188248,-0.870475947856903,0.0,0.278502225875854,-0.0887386575341225,0.0,2.13230037689209,0.0,0.188113421201706,0.20412415266037,4.0,1.06674861907959,2.0,0.0,4.0,0.852713584899902,0.0,0.20412415266037,3.0,0.0,0.392546683549881,0.334810793399811,0.562516391277313,0.0,0.0,0.0226216930896044,25.1238861083984,0.0,62.68,0.0,0.0,1.0,105.55500793457,151.259521484375,0.0,6.08292722702026,0.0,0.0,0.0,0.0,3.96540641784668,6.99928522109985,2.80946946144104,0.0,0.730296730995178,0.0,0.454568654298782,0.0,77.7978973388672,1.65731203556061,2.0,0.0,0.0,0.584445416927338,34.9720077514648,0.0,0.933929324150085,2.0,72.5092
-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%29,6.0,189.56499671936,13.0,2.0,0.0,0.185512274503708,0.847299993038177,11.9985513687134,0.0,1.2820645570755,2.0,11.0769230769231,0.0,0.36317178606987,5.671875,0.0,5.0,0.55086213350296,3.7037037037037,4.0,260.0,0.543477118015289,0.0,0.0,4.70043992996216,0.0,0.717917263507843,573.059997558594,0.0,0.209966033697128,12.1919393539429,142.531997680664,58.0,0.125,-201.671508789062,2.05984783172607,9.18139171600342,1.51185786724091,0.0,4.0612621307373,55.8518028259277,0.0,1.42275726795197,-20.5683555603027,8.0,0.0,0.0,0.0,-0.263485193252563,0.0,,5.23425388336182,347.572692871094,7.0,0.0,491.787872314453,1.0,0.0,2.0,18.3197040557861,0.0,0.0,0.0,0.0,9.6817979812622,15.0,0.0,6.25755023956299,2.0,11.0769233703613,0.0680413842201233,0.323527216911316,0.300985634326935,3.0,0.0,5.12167978286743,5.671875,0.164266422390938,13.0,3.53191804885864,3.70370364189148,0.153846153846154,0.0,0.0,1.0,0.0,3.18605184555054,69.855598449707,0.0265361573547125,0.0,0.0,2.07997059822083,-98.8401489257812,20.344898223877,13.0,0.0,0.347411751747131,-10.0806474685669,0.0,22.5126934051514,1.4998060464859,16.6135902404785,0.610650420188904,1.09341299533844,23.7368316650391,1.0,2.0614230632782,8.19881343841553,20.7315120697021,40.5265464782715,0.0,2.38911962509155,0.2324,13.0,23.0715236663818,735.499816894531,8.51988410949707,0.0,58.0,799.251586914062,0.0,1.0,988.957946777344,4.72588682174683,29.3351020812988,0.0,3.66959857940674,910.088134765625,27.0,1.57000005245209,2.85856318473816,3.0,0.0,729.260864257812,1.61436033248901,0.364419013261795,0.506556928157806,1.15374362468719,0.0,1.5,-0.3445865213871,1.0,0.649015843868256,0.0,449.578155517578,0.0,0.368721663951874,2.0,0.399184584617615,-0.405190736055374,0.082689568400383,0.5,0.0,0.302039384841919,205.04069519043,0.0,0.129548981785774,0.0,0.42809584736824,0.0,693.459350585938,7.0,0.0,38.8880615234375,1.65799999237061,0.0,0.290819495916367,151.0,0.0180421955883503,-0.411486595869064,0.0,0.0365953594446182,-0.0419672690331936,0.0,0.696923434734344,0.0,0.123441681265831,0.0,3.0,0.0,0.0,0.0,3.0,0.917310416698456,0.0,0.0,2.0,0.0,0.709180533885956,0.254358649253845,1.00343430042267,0.0,2.0,0.0373791642487049,33.9261093139648,0.0,69.19,2.0,0.0,0.0,170.34700012207,241.027542114258,0.0,8.97857284545898,0.0,2.0,0.0,0.0,0.16666667163372,1.88988161087036,0.275466829538345,0.0,0.0,0.0,0.0,0.0,48.8867988586426,0.0,0.0,3.0,0.0,0.0,34.9693794250488,0.0,0.867762565612793,0.0,50.1564
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,6.0,214.99099445343,13.0,1.0,0.0,0.265203535556793,1.09829998016357,11.9985437393188,0.0,1.36242413520813,2.0,11.0769230769231,0.0,0.649613857269287,5.0242214532872,1.0,2.0,0.807590544223785,3.7037037037037,1.0,266.0,0.802930772304535,6.0,0.0,4.70043992996216,0.0,1.20626294612885,205.050003051758,1.0,0.285528987646103,7.54691886901855,264.517883300781,60.0,0.0,-332.299987792969,4.11621952056885,9.44884300231934,0.0,6.0,0.0,24.2138385772705,0.0,0.0,-47.7742691040039,8.0,0.0,0.0,0.0,-0.333451598882675,0.0,46.5299987792969,3.68154907226562,137.091766357422,7.0,0.0,172.221221923828,2.0,0.0,0.0,15.5766830444336,0.0,0.0,0.0,0.0,9.8449354171753,15.0,0.0,6.09222412109375,3.0,11.0769233703613,0.0680413842201233,0.353639185428619,0.266962558031082,5.0,0.0,5.62678480148315,5.02422142028809,0.184195280075073,13.0,3.72395634651184,3.70370364189148,0.230769230769231,0.0,0.0,2.0,0.0,2.70435452461243,106.232933044434,0.0468587502837181,0.0,0.0,2.00735235214233,-133.454879760742,10.2732419967651,13.0,0.0,0.344748973846436,-19.1866073608398,0.0,30.7489147186279,1.305624127388,18.2318420410156,0.440141081809998,1.64910209178925,27.2418785095215,0.0,2.01554727554321,5.17853498458862,27.9520568847656,136.419570922852,0.0,2.54828882217407,1.1221,13.0,25.5642414093018,686.090454101562,7.97065448760986,0.0,60.0,755.617309570312,0.0,0.0,954.267883300781,4.1460108757019,24.8467578887939,1.0,2.01474475860596,828.989013671875,19.0,1.78999996185303,3.10079336166382,1.0,0.0,529.8056640625,1.77554035186768,0.430065751075745,0.54015839099884,1.1948025226593,0.5,2.18224716186523,-0.167006641626358,1.0,0.64647251367569,0.666666686534882,265.190093994141,0.0,-0.18852624297142,1.0,0.354987353086472,0.202839002013206,0.339682012796402,0.5,0.0,-0.0449024625122547,-127.426109313965,0.0,0.0826339572668076,0.0,0.477516800165176,0.0,504.521209716797,7.0,0.0,63.3509521484375,1.59200000762939,0.0,0.658644199371338,155.0,0.0240562614053488,-0.82742029428482,0.0,0.0643754005432129,-0.118956968188286,0.0,1.09929239749908,3.0,0.227248057723045,0.0,2.0,0.117851130664349,0.0,0.0,3.0,0.66031801700592,0.0,0.0,3.0,1.0,0.34135577082634,0.264634013175964,0.428827404975891,0.0,0.0,0.0387856289744377,12.9772510528564,0.0,49.36,1.0,0.0,0.0,55.0573806762695,69.1657104492188,3.0,6.25574636459351,0.0,0.0,0.0,0.0,2.33481526374817,7.61591911315918,0.476120948791504,0.0,0.0,3.33033657073975,0.0,0.0,53.1162986755371,0.0385758392512798,6.0,0.0,0.0,0.0,34.970157623291,1.0,0.803885221481323,0.0,47.6505
-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%2C1H3,11.0,347.228992462158,24.0,2.0,2.0,0.150472268462181,0.523899972438812,11.9974021911621,2.0,1.5801295042038,0.0,18.7810650887574,0.0,2.23980665206909,6.622248661511,0.0,3.0,2.90940475463867,3.75887573964497,2.0,1255.0,3.58173418045044,6.0,0.0,5.58496236801147,0.0,0.27447122335434,1212.08996582031,3.0,0.436459273099899,14.4425649642944,305.336364746094,134.0,0.0,-602.461120605469,2.7982873916626,12.4853191375732,1.12478840351105,6.0,0.0,113.452575683594,0.0,1.69891178607941,-54.7374382019043,10.0,0.0,0.200000002980232,0.0,-0.29720264673233,0.0,,3.79495692253113,338.137756347656,11.0,0.0,667.181762695312,0.0,0.0,1.0,18.8373928070068,0.288675129413605,1.0,0.16666667163372,3.0,17.6983070373535,39.0,0.117851130664349,11.0873537063599,5.0,18.7810649871826,0.411054402589798,1.11518967151642,0.312530487775803,4.0,0.0,11.9675340652466,6.62224864959717,0.719620048999786,26.0,8.15523910522461,4.06559991836548,0.192307692307692,0.0,0.0,3.0,0.0,6.60681915283203,196.476043701172,0.0772154927253723,0.0,0.0,5.03832149505615,-387.668151855469,29.7903118133545,26.0,0.0,0.404552727937698,-35.2221221923828,0.0,38.0917510986328,3.714524269104,37.5815582275391,2.29185461997986,5.66123580932617,51.6867256164551,3.0,8.05831909179688,8.81363296508789,51.4854469299316,138.110748291016,0.0,11.2497844696045,4.2861,26.0,57.2038764953613,1635.85473632812,13.2194185256958,0.0,134.0,1972.45239257812,0.0,1.0,2799.35864257812,8.4912281036377,45.9476890563965,0.0,4.5137414932251,2849.39086914062,40.0,2.11999988555908,7.33503913879395,1.0,0.0,2770.7919921875,4.6666431427002,0.678459644317627,0.594259083271027,3.34725308418274,0.814325273036957,8.50727558135986,-0.226721212267876,1.0,2.25339484214783,0.516459047794342,505.363372802734,1.69891178607941,-0.0147260650992393,1.0,1.35009622573853,-0.0769924074411392,0.214632958173752,0.5,0.0,0.0597031563520432,32.8014106750488,0.0,0.71968138217926,0.0,0.581317782402039,0.288675129413605,1269.64294433594,9.0,0.16666667163372,73.5748291015625,1.64499998092651,0.0481125228106976,0.474512249231339,404.0,0.226064890623093,-0.936263144016266,0.0,0.322794586420059,-0.085065484046936,0.0,3.76160454750061,3.0,0.210989639163017,0.577350258827209,4.0,1.11541044712067,0.0,0.0,5.0,0.785367071628571,0.0,0.262188702821732,5.0,1.0,0.525487720966339,0.207690522074699,1.03684318065643,0.0,0.0,0.0292745139449835,54.6450157165527,1.0,85.62,0.0,0.0,0.0,217.582901000977,429.314208984375,3.0,12.121374130249,0.0,0.0,2.0,0.0,3.81499123573303,14.5546579360962,1.40758347511292,0.0,1.378342628479,0.0,0.0857578963041306,0.0,82.3193969726562,0.303021281957626,5.0,1.0,0.0,0.0253590010106564,31.9720726013184,0.0,0.666986346244812,3.0,76.5085
-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%2C1H3,12.0,409.637989044189,28.0,2.0,2.0,0.146884515881538,2.60640001296997,,0.0,1.28141307830811,2.0,24.2711058263971,0.0,1.81182384490967,9.87128177393186,0.0,1.0,2.28189277648926,5.79561042524005,4.0,1865.0,2.79999351501465,12.0,0.0,5.80735492706299,0.0,6.79332113265991,925.119995117188,4.0,,13.442681312561,353.682098388672,144.0,0.0,-641.628234863281,0.0,,1.71464776992798,12.0,0.0,132.625732421875,0.0,1.61451458930969,-46.6013221740723,11.0,0.0,0.142857149243355,0.0,,0.0,71.5199966430664,,213.555389404297,13.0,0.0,387.419006347656,1.0,0.0,1.0,10.9492206573486,0.0,1.0,0.0,4.0,21.2232494354248,48.0,0.0,12.9674510955811,7.0,24.2711067199707,0.12359693646431,2.22534203529358,0.305778294801712,4.0,0.0,12.8808031082153,9.87128162384033,0.308198094367981,29.0,9.4638557434082,5.79561042785645,0.241379310344828,0.0,2.0,5.0,0.0,7.38552904129028,200.62174987793,0.165543019771576,0.0,0.0,6.35984659194946,-363.955596923828,22.8424835205078,29.0,1.0,0.408385723829269,-26.4340171813965,0.0,45.8987693786621,4.84142160415649,36.3236694335938,2.59478664398193,6.07639122009277,58.5253219604492,0.0,8.34957599639893,7.10685873031616,63.7974739074707,20.7513313293457,0.0,12.7470693588257,6.3872,29.0,70.0388031005859,1592.0673828125,14.921350479126,0.0,144.0,1893.42724609375,0.0,0.0,2698.53637695312,8.06582641601562,47.0775146484375,0.0,4.11048030853271,3003.16674804688,40.0,1.89999997615814,5.99667167663574,0.0,0.0,2861.79443359375,4.25312232971191,0.557290196418762,0.448971837759018,2.81618618965149,1.44224953651428,7.14635419845581,-0.233581453561783,0.833333313465118,1.95818734169006,0.0,546.486145019531,1.75394153594971,0.0411930680274963,0.0,1.12224113941193,-0.0091674504801631,0.0365831479430199,0.454545468091965,0.0,0.101698078215122,-140.126708984375,0.0,0.560302436351776,2.0,0.424055576324463,0.0,1029.04724121094,10.0,0.0,57.5505409240723,6.03599977493286,0.0,0.623516798019409,490.0,0.0448895953595638,-1.13114559650421,0.0,0.0917475074529648,-0.0821548700332642,0.0,3.33446025848389,7.0,0.229747280478477,0.288675129413605,5.0,1.04390573501587,0.0,0.0,1.0,0.963416874408722,0.0,0.144337564706802,7.0,0.0,0.376483201980591,0.146509006619453,0.682992577552795,0.0,0.0,0.0193027090281248,54.1750183105469,0.0,94.88,0.0,0.0,0.0,121.136627197266,219.758575439453,5.0,6.21080875396729,0.0,0.0,0.0,0.0,5.49318552017212,15.3983068466187,0.895420014858246,0.908560276031494,1.32209503650665,0.0,0.0134987309575081,0.0,36.2949981689453,0.191200897097588,10.0,0.0,0.0,0.00449957698583603,,0.0,0.657755076885223,0.0,97.222
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,6.0,136.108996391296,11.0,0.0,1.0,0.475335121154785,1.61650002002716,11.9962491989136,0.0,1.12808215618134,3.0,9.09090909090909,0.0,0.313275456428528,4.79289940828402,0.0,0.0,0.347867757081985,2.84444444444444,1.0,170.0,0.290380626916885,6.0,0.0,4.45943164825439,0.0,2.61307215690613,419.010009765625,0.0,0.0756688937544823,11.6619386672974,120.618026733398,48.0,0.125,-88.4726028442383,8.25757312774658,8.75016307830811,3.32753610610962,6.0,0.0,29.622652053833,0.0,1.09204828739166,-11.0827856063843,8.0,0.0,0.0,0.0,-0.377474039793015,0.0,9.22999954223633,4.72514009475708,294.879211425781,9.0,0.0,216.292144775391,0.0,0.0,2.0,14.164234161377,0.0,0.0,0.0,0.0,8.10444831848145,12.0,0.0,5.36370325088501,2.0,9.09090900421143,0.0833333358168602,0.138001933693886,0.12213522195816,3.0,0.0,4.08367490768433,4.79289960861206,0.117851130664349,11.0,3.24060010910034,2.84444451332092,0.181818181818182,0.0,0.0,0.0,0.0,2.33665585517883,50.1164588928223,0.0118335327133536,0.0,0.0,1.69104409217834,-36.760124206543,15.0344839096069,11.0,0.0,0.173891872167587,-4.60486698150635,0.0,11.7744693756104,0.971404492855072,11.6641836166382,0.554737865924835,0.925812005996704,13.6641836166382,0.0,1.17459428310394,10.0996026992798,12.6641836166382,17.372106552124,0.0,1.19574868679047,2.7283,11.0,8.33209228515625,557.022033691406,6.87234973907471,0.0,48.0,593.067016601562,0.0,0.0,706.748291015625,3.63309836387634,26.4035167694092,0.0,1.42433345317841,609.726684570312,23.0,2.45000004768372,2.27315974235535,0.0,0.0,369.006317138672,1.47491872310638,0.151841133832932,0.537137508392334,0.907471597194672,0.0,0.333333343267441,-0.0862094461917877,1.0,0.535497665405273,0.0,398.125122070312,0.0,0.00200196006335318,0.0,0.243633925914764,0.0071904007345438,0.041810404509306,0.5,0.0,-0.000763180374633521,174.261184692383,0.0,0.118634916841984,0.0,0.417052775621414,0.0,304.764739990234,7.0,0.0,25.2470207214355,2.64599990844727,0.0,0.290298014879227,125.0,0.0277777779847383,-0.212931871414185,0.0,0.027377737686038,-0.0266735479235649,0.0,0.40824830532074,2.0,0.102505601942539,0.0,1.0,0.0,2.0,0.0,1.0,0.958189606666565,0.0,0.0,2.0,1.0,0.709701955318451,0.399523437023163,0.520562171936035,0.0,0.0,0.0340898372232914,15.9755277633667,0.0,9.23,0.0,0.0,0.0,122.521499633789,89.8687896728516,4.0,5.88520002365112,0.0,0.0,0.0,0.0,6.67872285842896,7.00378656387329,0.164266422390938,0.0,0.0,0.635061621665955,0.0,0.0,52.4303016662598,0.0,7.0,0.0,0.0,0.0,15.9979438781738,0.0,0.852358758449554,0.0,47.702
-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%2C1-4H3,6.0,352.259990692139,28.0,10.0,2.0,0.150228843092918,-0.770600020885468,11.8900003433228,2.0,1.31491219997406,7.0,26.0357142857143,0.0,1.36898148059845,15.7889273356401,2.0,4.0,1.51242673397064,10.0535395597858,6.0,2388.0,1.42923772335052,6.0,0.0,5.80735492706299,0.0,0.59382438659668,3600.0400390625,2.0,0.295188248157501,29.753978729248,140.908645629883,124.0,0.544508993625641,-292.159973144531,0.513401627540588,9.83025169372559,8.30852031707764,6.0,0.0,399.522155761719,0.0,3.53208184242249,-19.5203895568848,17.0,0.0,0.0,0.0,-0.312484472990036,0.0,52.5999984741211,5.07698106765747,657.866333007812,12.0,0.200000002980232,1364.02001953125,0.0,0.0,4.0,21.9320316314697,0.0,0.0,0.0,0.0,20.777811050415,38.0,0.0,13.5656108856201,16.0,26.0357151031494,0.0833333358168602,1.59775233268738,0.185662925243378,11.0,0.0,10.5544385910034,15.7889270782471,0.096225045621395,28.0,8.48372745513916,10.053539276123,0.571428571428571,0.0,0.0,0.0,0.0,6.11735105514526,112.554313659668,0.0536987781524658,0.0,0.0,4.73459577560425,-233.370101928711,47.289867401123,28.0,0.0,0.434010058641434,-15.592399597168,0.0,31.0978755950928,2.94688487052917,29.9925518035889,1.70861983299255,2.93108129501343,37.5414886474609,2.0,4.20715475082397,22.6320171356201,42.6492881774902,56.3746757507324,0.0,5.50676584243774,6.43300000000001,28.0,43.9776573181152,1593.48608398438,18.1681632995605,0.0,124.0,1729.32397460938,0.0,0.0,2116.28857421875,10.9991140365601,70.7861328125,0.0,5.52421092987061,2239.41625976562,66.0,3.66000008583069,7.57551145553589,0.0,0.0,2128.32373046875,5.35370397567749,0.544975399971008,0.549456655979156,3.17791032791138,0.200000002980232,5.00828838348389,-0.3643958568573,0.888888895511627,2.07339024543762,1.26491105556488,742.400329589844,0.0,0.196051120758057,2.0,1.06930863857269,-0.035453774034977,0.0705764144659042,0.470588237047195,0.0,-0.322182655334473,516.957702636719,12.0,0.457961708307266,0.0,0.33144548535347,0.0,1656.18005371094,16.0,0.0,41.4524230957031,7.65399980545044,0.0,0.176405936479568,690.0,0.0277777779847383,-0.365760058164597,0.0,0.0277777779847383,-0.0244379080832005,0.0,1.15181839466095,2.0,0.141805157065392,0.0,4.0,0.248005643486977,0.0,0.0,4.0,0.929423570632935,0.0,0.0,16.0,2.0,0.823594093322754,0.320478707551956,1.70763981342316,2.0,0.0,0.027457082644105,170.010711669922,0.0,52.6,0.0,0.0,0.0,525.487182617188,1089.54516601562,4.0,17.5187587738037,0.0,0.0,0.0,0.0,16.3074645996094,19.6782150268555,0.635919213294983,0.0,0.0,0.133787423372269,0.0,0.0,106.09700012207,0.0448895953595638,4.0,0.0,0.0,0.0,15.9979391098022,0.0,0.94630342721939,8.0,113.619
-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%2C1H3,11.0,396.528990745544,23.0,2.0,1.0,0.190919011831284,3.51950001716614,11.9974021911621,1.0,1.34248542785645,2.0,19.3263888888889,1.0,2.60053944587708,7.92,0.0,3.0,4.22801399230957,4.15879017013232,3.0,1087.0,5.40672016143799,6.0,0.0,5.52356195449829,1.0,12.3868799209595,1015.08001708984,0.0,0.426041543483734,11.6584033966064,344.965484619141,118.0,0.0,-661.229858398438,0.0,12.0611057281494,1.43458831310272,6.0,0.0,96.171241760254,0.0,0.993219435214996,-52.6464881896973,10.0,0.0,0.16666667163372,0.0,-0.366027414798737,0.0,,4.25599956512451,276.939788818359,6.0,0.0,530.838195800781,1.0,0.0,1.0,14.4184465408325,0.0,1.0,0.0,3.0,17.1983070373535,38.0,0.0641500279307365,10.8070793151855,5.0,19.3263893127441,0.30731725692749,1.82267308235168,0.355617761611938,4.0,0.0,10.2264137268066,7.92000007629395,0.665651738643646,24.0,7.65910482406616,4.15879011154175,0.208333333333333,0.0,0.0,5.0,0.0,6.82029151916504,214.535873413086,0.156339839100838,0.0,0.0,5.29377841949463,-411.222351074219,26.2731056213379,24.0,1.0,0.531385064125061,-32.7411308288574,0.0,79.9714202880859,3.83800935745239,34.6786918640137,2.57373046875,4.20538949966431,58.1767959594727,4.0,7.96086883544922,5.68979549407959,71.5603637695312,62.5569648742676,0.0,11.6233434677124,5.45548,24.0,98.3399963378906,1613.55224609375,14.5674390792847,0.0,118.0,1932.22741699219,0.0,1.0,2821.77661132812,8.29586887359619,46.3048934936523,0.0,4.14593553543091,2941.099609375,38.0,2.23000001907349,6.71203279495239,0.0,0.25,2770.91625976562,5.16219615936279,0.698850095272064,0.408896803855896,3.99592351913452,0.0,6.45510816574097,-0.356642156839371,1.0,2.63785648345947,0.0,559.348327636719,2.12689542770386,0.0519969090819359,0.0,1.59174394607544,0.0612847097218037,0.100589208304882,0.5,0.0,-0.257325053215027,-68.0256881713867,0.0,0.961963832378387,0.0,0.402203470468521,0.0,1192.06811523438,9.0,0.0,67.0649337768555,3.32200002670288,0.0496903993189335,0.55469137430191,355.0,0.235039800405502,-1.063232421875,1.0,0.4352146089077,-0.0846535488963127,0.0,2.49331903457642,2.0,0.211624026298523,0.288675129413605,2.0,0.608359217643738,0.0,0.0,3.0,0.899410784244537,0.0,0.096225045621395,5.0,1.0,0.445308655500412,0.116031795740128,0.853567600250244,0.0,0.0,0.0231843125075102,41.516845703125,0.0,37.95,0.0,0.0,0.0,172.230331420898,330.131103515625,4.0,8.96690845489502,0.0,0.0,0.0,0.0,5.82961845397949,14.4412622451782,1.16459262371063,0.0,1.47584855556488,0.0,0.0155869917944074,0.0,88.2409973144531,0.332788020372391,5.0,0.0,1.0,0.00402454426512122,78.9183349609375,0.0,0.734151124954224,3.0,83.921
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,162.378995895386,7.0,0.0,0.0,0.342811048030853,0.89980000257492,11.998706817627,0.0,1.47605288028717,2.0,7.0,0.0,1.19230616092682,1.85185185185185,0.0,2.0,0.376418590545654,2.66666666666667,2.0,42.0,0.0,0.0,0.0,3.80735492706299,0.0,0.809640049934387,39.0499992370605,0.0,0.343333184719086,3.37932944297791,219.428909301758,30.0,0.0,-232.404937744141,9.80192089080811,10.2115564346313,0.0,0.0,0.0,8.06540107727051,0.0,0.0,-36.63818359375,3.0,0.0,0.0,0.0,-0.36408331990242,0.0,40.4599990844727,5.02549982070923,79.8240432739258,0.0,0.0,84.5444717407227,3.0,0.0,0.0,14.6837997436523,0.0,1.0,0.0,0.0,6.07735013961792,6.0,0.0,2.94337558746338,1.0,7.0,0.0,0.680188238620758,0.294732093811035,7.0,0.0,3.52072596549988,1.85185182094574,0.0,6.0,1.73205077648163,2.66666674613953,0.166666666666667,0.0,0.0,3.0,0.0,0.0,65.6647491455078,0.201279059052467,0.0,0.0,0.0,-69.5478668212891,4.53962087631226,6.0,0.0,0.380525767803192,-10.9640846252441,0.0,31.687198638916,0.0,12.5193958282471,0.0,2.5980761051178,39.4321250915527,1.0,0.577350258827209,1.7031444311142,23.5919132232666,108.154846191406,0.0,0.0,1.5911,6.0,0.0,353.738128662109,5.37345790863037,0.0,30.0,365.384185791016,0.0,0.0,425.074951171875,2.5059130191803,13.664379119873,0.0,0.99599677324295,205.307388305664,10.0,1.12999999523163,3.28422093391418,2.0,0.0,0.0,0.878310084342957,0.341715097427368,0.605290174484253,0.0,0.5,0.0,-0.120417557656765,0.5,0.0,0.0,191.098114013672,1.0,-0.170003339648247,0.0,0.0,0.119563356041908,0.361416131258011,0.333333343267441,0.0,0.0,-139.604873657227,0.0,0.0,0.0,0.490236908197403,0.0,316.949401855469,2.0,0.0,51.3219833374023,0.801999986171722,0.0,0.733255624771118,29.0,0.0,-0.776617050170898,0.0,0.0,-0.12243214994669,0.0,1.65470051765442,0.0,0.298995167016983,0.288675129413605,2.0,0.866025388240814,0.0,2.0,2.0,0.638583838939667,0.0,0.288675129413605,1.0,0.0,0.266744375228882,0.127991646528244,0.282518416643143,0.0,2.0,0.0490681864321232,3.53225040435791,0.0,40.46,2.0,0.0,0.0,23.887580871582,25.3001823425293,0.0,4.39417028427124,0.0,0.0,0.0,0.0,0.0,0.0,1.90012776851654,0.0,0.0,0.0,0.420848786830902,0.0,29.2457008361816,0.222692251205444,0.0,0.0,0.0,0.0841697603464127,34.9710578918457,2.0,0.691291034221649,0.0,27.4046
-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%29,12.0,385.703993797302,26.0,2.0,0.0,0.123650789260864,0.092399999499321,11.9985179901123,0.0,1.47466480731964,2.0,22.2908093278464,0.0,1.30600559711456,10.518626734843,0.0,9.0,1.75068759918213,6.84297520661157,4.0,1797.0,1.84213149547577,6.0,0.0,5.70043992996216,0.0,0.00853776000440121,1559.11999511719,2.0,0.288612395524979,17.4556312561035,289.546936035156,128.0,0.200000002980232,-825.15478515625,2.54599690437317,12.0297594070435,1.09624147415161,6.0,3.63872194290161,173.982971191406,0.0,2.71335864067078,-57.4103775024414,14.0,0.0,0.0,0.0,-0.352581053972244,0.0,,4.86064481735229,425.238708496094,17.0,0.100000001490116,1211.85107421875,1.0,0.0,2.0,39.9215698242188,0.0,0.0,0.0,0.0,19.1564903259277,38.0,0.0,12.3517036437988,7.0,22.2908096313477,0.151374712586403,1.5225887298584,0.266106933355331,7.0,0.0,11.2794151306152,10.518627166748,0.264858663082123,27.0,8.16700267791748,6.84297513961792,0.259259259259259,0.0,0.0,1.0,0.0,7.1740927696228,206.964004516602,0.0872262194752693,0.0,0.0,5.00403213500977,-589.808837890625,37.2121391296387,27.0,0.0,0.379908531904221,-41.0361137390137,0.0,45.5127906799316,3.33839631080627,41.0039138793945,2.00412178039551,3.77863430976868,52.375301361084,2.0,6.91750574111938,11.2879772186279,57.1450538635254,164.052490234375,0.0,8.6490707397461,2.0237,27.0,58.1687660217285,1770.25183105469,15.3539524078369,0.0,128.0,2013.91296386719,0.0,1.0,2744.28588867188,8.92169284820557,52.565860748291,0.0,4.64506435394287,2763.7626953125,46.0,1.67999994754791,6.36542463302612,4.0,0.0,2654.77221679688,4.01658630371094,0.883558392524719,0.583489537239075,2.71217250823975,0.94494080543518,4.09288930892944,-0.67130446434021,1.0,1.7058641910553,1.04004192352295,550.733154296875,0.0,0.523445844650269,2.0,0.910924196243286,-0.682976067066193,0.229512840509415,0.5,0.0,0.774102389812469,135.691772460938,0.0,0.483398526906967,0.0,0.511266827583313,0.0,2037.005859375,13.0,0.0,97.3319473266602,1.52100002765656,0.0,0.405082195997238,571.0,0.0486111119389534,-1.1544086933136,0.0,0.07408207654953,-0.080318309366703,0.0,2.3205931186676,2.0,0.101201929152012,0.20412415266037,9.0,0.343443363904953,0.0,1.0,9.0,0.770487189292908,1.0,0.0833333358168602,7.0,2.0,0.594917774200439,0.235000133514404,1.69540476799011,0.0,2.0,0.0558511056005955,76.6928558349609,1.0,147.5,2.0,0.0,0.0,303.954528808594,866.213745117188,4.0,28.5353660583496,0.0,2.0,2.0,0.0,5.75777912139893,7.11354064941406,0.78316992521286,0.0,0.0,0.22382640838623,0.0323152802884579,0.0,96.6485977172852,0.0960598140954971,6.0,3.0,0.0,0.00932861771434546,34.9693794250488,1.0,0.901038706302643,0.0,93.1855
-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%2C11-15H2,12.0,305.226992607117,24.0,7.0,1.0,0.186584338545799,-0.0520000010728836,11.8500003814697,0.0,1.47279965877533,4.0,18.7810650887574,0.0,1.15266513824463,9.62975778546713,2.0,4.0,1.40609633922577,5.76190476190476,5.0,1669.0,1.45897471904755,12.0,0.0,5.58496236801147,0.0,0.00270400010049343,1752.05004882812,1.0,0.162825703620911,18.9634475708008,210.235198974609,120.0,0.0,-338.636505126953,0.329721748828888,9.46218776702881,0.0,12.0,0.0,166.512298583984,0.0,0.0,-29.2903995513916,16.0,0.63245552778244,0.0,0.0,-0.30075791478157,0.0,,4.00921106338501,472.086791992188,8.0,0.0,760.414123535156,0.0,0.0,0.0,26.6641082763672,0.0,0.0,0.0,1.0,16.777811050415,33.0,0.0,11.7203464508057,6.0,18.7810649871826,0.268728733062744,1.06424701213837,0.249176293611526,5.0,0.0,10.1070346832275,9.62975788116455,0.297409504652023,26.0,8.34499740600586,5.7619047164917,0.230769230769231,0.0,0.0,1.0,0.0,6.37298536300659,143.448104858398,0.0561209619045258,0.0,0.0,5.10615491867065,-231.059127807617,31.4915542602539,26.0,2.0,0.423179656267166,-19.9854850769043,1.0,27.3564777374268,3.22738575935364,28.2433586120605,2.10308742523193,2.80429005622864,37.5172233581543,0.0,3.71874499320984,13.1739597320557,36.5169448852539,101.108383178711,0.0,4.52124500274658,3.2229,26.0,28.5751724243164,1432.98376464844,13.696403503418,0.0,120.0,1618.84606933594,0.0,2.0,2092.19262695312,8.39325332641602,52.7684478759766,0.0,4.72524166107178,2001.04028320312,46.0,3.0,6.05024814605713,0.0,0.0,1573.30212402344,4.38994264602661,0.433755367994308,0.548078954219818,2.9847207069397,0.0,1.28489828109741,-0.216624513268471,1.0,2.08001637458801,0.0,581.213623046875,0.0,-0.0241902191191912,1.0,1.14152884483337,0.0597036592662334,0.148182794451714,0.5,0.0,-0.114233329892159,261.851593017578,0.0,0.729446649551392,0.0,0.501541078090668,0.0,1099.05065917969,15.0,0.0,55.9545097351074,0.96100002527237,0.0,0.308117270469666,638.0,0.102622978389263,-0.496300131082535,0.0,0.0958543494343758,-0.0429275333881378,0.0,1.22850155830383,3.0,0.10095376521349,0.0,3.0,0.201184466481209,0.0,0.0,3.0,0.851817190647125,1.0,0.0,6.0,0.0,0.691882729530334,0.271027058362961,1.1144505739212,0.0,1.0,0.0390784814953804,81.29931640625,0.0,37.64,1.0,0.0,0.0,322.115203857422,518.847290039062,8.0,18.1935081481934,0.0,0.0,0.0,0.0,21.8486289978027,13.3651676177979,0.546148478984833,0.333333343267441,0.0,1.97476267814636,0.0,0.0,97.663200378418,0.0529237762093544,9.0,0.0,0.0,0.0,18.9984073638916,0.0,0.789559662342072,2.0,88.3976
-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%2C1-2H3,6.0,277.152997016907,18.0,2.0,0.0,0.230430543422699,1.4592000246048,,0.0,1.1230651140213,2.0,16.0555555555556,0.0,1.58301293849945,7.55555555555556,0.0,2.0,2.44412589073181,5.26748971193416,4.0,661.0,1.97632420063019,6.0,0.0,5.16992521286011,0.0,2.12926459312439,718.080017089844,2.0,,14.9082880020142,180.360046386719,84.0,0.16666667163372,-241.426300048828,1.96215760707855,,2.63999533653259,6.0,0.0,75.3875350952148,0.0,0.63245552778244,-21.7265586853027,10.0,0.0,0.0,1.0,,0.0,103.730003356934,,352.779632568359,14.0,1.5,472.2236328125,0.0,0.0,2.0,15.1287889480591,0.0,0.0,0.0,0.0,13.5960121154785,24.0,0.0,8.50414943695068,7.0,16.0555553436279,0.0833333358168602,0.504178106784821,0.210704997181892,9.0,0.0,7.53960704803467,7.55555534362793,0.107038088142872,18.0,5.32280158996582,5.26748991012573,0.388888888888889,0.0,1.0,0.0,0.0,4.29217720031738,96.1571044921875,0.0338186472654343,0.0,1.0,2.67718195915222,-128.713943481445,28.6488971710205,18.0,0.0,0.162742510437965,-11.583291053772,0.0,34.0105018615723,1.81209897994995,33.4600944519043,1.07488453388214,2.77902126312256,41.8285140991211,0.0,4.1072244644165,11.2628593444824,39.6421890258789,29.1946811676025,0.0,4.10325860977173,4.4449,18.0,37.3202018737793,819.64208984375,11.7784557342529,0.0,84.0,910.014831542969,0.0,0.0,1175.302734375,7.89214563369751,38.5751037597656,0.0,3.14125061035156,1146.54284667969,32.0,1.67999994754791,6.06010055541992,0.0,0.0,1010.36560058594,4.27851963043213,0.454891264438629,0.505349338054657,3.24698185920715,0.5,0.333333343267441,-0.347947120666504,1.0,1.36853063106537,0.825481832027435,503.945007324219,0.0,0.308358460664749,0.0,0.787162601947784,-0.193633466959,0.0547599084675312,0.5,0.0,-0.044901080429554,172.419586181641,0.0,0.433078467845917,1.0,0.45497328042984,0.0,713.649963378906,9.0,0.0,36.8553504943848,4.32600021362305,0.0,0.338297933340073,274.0,0.0277777779847383,-0.452838718891144,0.0,0.0237628296017647,-0.0407520942389965,0.0,1.63090085983276,2.0,0.22258223593235,0.176776692271233,6.0,0.16666667163372,0.0,0.0,4.0,0.945240080356598,0.0,0.0,7.0,3.0,0.66170209646225,0.316607266664505,0.88574093580246,0.0,0.0,0.0283767823129892,42.6417007446289,0.0,115.41,0.0,0.0,0.0,188.080825805664,251.761169433594,4.0,8.06575775146484,0.0,0.0,0.0,0.0,4.34811925888062,5.46568870544434,1.09271574020386,0.0,0.0,0.286105901002884,0.111803397536278,0.0,41.8664016723633,0.0124225998297334,6.0,0.0,0.0,0.0,,0.0,0.88973879814148,0.0,73.655
-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%2C1-3H3,6.0,404.623987197876,27.0,1.0,2.0,0.139476701617241,3.78710007667542,11.9973917007446,2.0,1.33105564117432,3.0,23.280612244898,0.0,2.95671677589417,8.02469135802469,1.0,2.0,2.85223865509033,4.30221200804367,5.0,1966.0,3.14197707176208,6.0,0.0,5.75488758087158,0.0,14.3421268463135,1062.09997558594,1.0,0.432584583759308,16.6683883666992,302.020751953125,146.0,0.512992799282074,-672.097534179688,0.877842545509338,10.0097398757935,1.26753270626068,6.0,0.0,121.46280670166,0.0,6.60259008407593,-53.0086936950684,13.0,0.0,1.60789358615875,0.0,-0.310498237609863,0.0,26.2999992370605,3.81365442276001,314.881713867188,6.0,0.0,700.717407226562,1.0,0.25,3.0,17.0800151824951,0.16666667163372,2.0,0.547409534454346,7.0,20.8948230743408,45.0,0.496193736791611,12.2071371078491,6.0,23.2806129455566,0.94334763288498,1.17319190502167,0.195376977324486,7.0,0.0,12.9704914093018,8.02469158172607,1.37877488136292,28.0,10.2948322296143,4.6094183921814,0.214285714285714,0.0,0.0,8.0,0.0,6.66667222976685,186.317352294922,0.0703842416405678,0.0,0.0,4.7119140625,-414.618621826172,27.0198974609375,28.0,0.0,0.449139684438705,-32.7011947631836,0.0,46.7760009765625,3.28653883934021,35.0205078125,1.83006012439728,8.00644397735596,58.5799865722656,2.0,9.74153327941895,12.2385768890381,72.014289855957,148.445159912109,0.0,12.9002256393433,5.5518,28.0,56.5101928710938,1342.4404296875,15.0352993011475,0.0,146.0,1614.43933105469,0.0,0.0,2160.51586914062,8.0116662979126,46.938102722168,0.0,3.25661945343018,2147.04028320312,41.0,2.23000001907349,7.21157789230347,0.0,0.0,1825.26159667969,4.86746454238892,0.867011725902557,0.502910375595093,2.70314836502075,0.0,13.4611682891846,-0.373398035764694,0.857142865657806,1.76588320732117,0.5,468.457305908203,4.34648895263672,0.00934505928307772,2.0,0.955172955989838,-0.103439927101135,0.240629851818085,0.461538463830948,0.0,0.0371392406523228,12.860936164856,3.0,0.407919257879257,0.0,0.379005551338196,0.16666667163372,1372.81494140625,12.0,0.512891709804535,70.0887069702148,4.20900011062622,0.407229274511337,0.489576190710068,566.0,0.510164797306061,-1.08947122097015,0.0,0.567346453666687,-0.0859271883964539,0.0,4.02894496917725,6.0,0.194359228014946,0.455341815948486,2.0,1.49606931209564,1.0,0.0,2.0,0.759370148181915,0.0,0.340206921100616,6.0,1.0,0.51042377948761,0.300679087638855,1.13586413860321,0.0,0.0,0.0276867356151342,58.035228729248,0.0,26.3,0.0,1.0,0.0,194.25129699707,432.274291992188,0.0,10.5367040634155,0.0,0.0,0.0,0.0,0.200000002980232,6.09323167800903,1.83852887153625,0.0,1.22957634925842,0.0,0.180165395140648,0.0,88.0281982421875,0.362099081277847,6.0,0.0,0.0,0.105062037706375,34.9688529968262,0.0,0.741801738739014,0.0,81.559
-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%29,11.0,249.155993461609,19.0,3.0,2.0,0.215743079781532,-0.372999995946884,11.9961957931519,1.0,1.36120164394379,0.0,13.9591836734694,0.0,1.73547291755676,5.080078125,1.0,4.0,2.52521157264709,2.27555555555556,2.0,600.0,3.61139154434204,6.0,0.0,5.24792766571045,0.0,0.139128997921944,883.049987792969,2.0,0.290326505899429,10.1061573028564,188.863983154297,106.0,0.0,-289.793853759766,5.10576200485229,10.7771081924438,1.47342324256897,6.0,0.0,55.3106307983398,0.0,2.21649074554443,-40.3439102172852,7.0,0.0,0.0,0.0,-0.350564539432526,0.0,,4.42281818389893,276.330596923828,9.0,0.0,424.003082275391,0.0,0.0,1.0,16.6515274047852,0.0,0.0,0.0,1.0,13.7316865921021,36.0,0.0,8.98607063293457,1.0,13.9591836929321,0.156472027301788,0.754815101623535,0.427807152271271,2.0,0.0,8.79903984069824,5.080078125,0.481190651655197,21.0,7.38778877258301,2.27555561065674,0.0476190476190476,0.0,0.0,1.0,0.0,6.46965074539185,87.8584976196289,0.0746886357665062,0.0,0.0,5.68020391464233,-134.810531616211,20.4038982391357,21.0,1.0,0.31236743927002,-18.7677688598633,0.0,23.1854400634766,4.28028917312622,23.0766162872314,3.12058901786804,4.05813121795654,36.0973320007324,2.0,6.79073429107666,5.02785587310791,40.6512336730957,176.519775390625,0.0,10.9176359176636,1.0113,21.0,39.4492454528809,1298.21545410156,10.5196094512939,0.0,106.0,1596.94848632812,0.0,2.0,2410.76220703125,6.34832191467285,38.0381011962891,1.0,4.323486328125,2585.56689453125,33.0,2.45000004768372,5.25621271133423,1.0,0.0,2085.69165039062,4.06366586685181,0.480063945055008,0.483272552490234,3.04266119003296,0.94494080543518,11.302638053894,-0.136390775442123,0.75,2.40812182426453,0.0,288.6748046875,0.0,-0.0201221220195293,2.0,1.54974961280823,-0.324326545000076,0.379453629255295,0.428571432828903,0.0,0.262444376945496,87.4666213989258,0.0,0.96431452035904,0.0,0.565561592578888,0.0,713.796936035156,6.0,0.0,56.9954376220703,1.21099996566772,0.0,0.405989199876785,240.0,0.0759299695491791,-0.622951924800873,0.0,0.190698266029358,-0.0867248103022575,0.0,1.73618686199188,4.0,0.176460385322571,0.0,2.0,0.53572005033493,0.0,0.0,4.0,0.620546340942383,0.0,0.0,1.0,0.0,0.594010770320892,0.123128153383732,0.911453187465668,0.0,0.0,0.0357947573065758,28.7964019775391,0.0,62.13,1.0,0.0,0.0,128.547500610352,197.243927001953,2.0,7.74619960784912,0.0,0.0,0.0,0.0,3.41702961921692,15.299859046936,0.780680179595947,0.0,0.0,0.432856410741806,0.0,0.0,68.841796875,0.18280827999115,5.0,0.0,0.0,0.0,18.9984073638916,1.0,0.623101592063904,3.0,66.215
-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%29,6.0,246.160994529724,19.0,0.0,1.0,0.179108411073685,-0.606299996376038,11.9885129928589,2.0,1.29299008846283,3.0,15.39,0.0,2.35481786727905,5.78,4.0,6.0,2.13377785682678,2.88,3.0,661.0,1.98741912841797,6.0,0.0,5.24792766571045,0.0,0.367599695920944,883.059997558594,2.0,0.363656044006348,12.399863243103,190.521865844727,100.0,1.14471423625946,-348.504974365234,5.24872779846191,10.6894779205322,1.29161906242371,6.0,1.14471423625946,75.5192642211914,0.0,5.03355169296265,-38.4441833496094,8.0,0.0,1.88988161087036,0.0,-0.330944091081619,0.0,,4.41109037399292,314.563171386719,14.0,0.0,575.40283203125,0.0,0.0,3.0,18.6353588104248,0.0,1.0,0.0,0.0,14.2067422866821,32.0,0.0833333358168602,8.85889625549316,3.0,15.3900003433228,0.346225053071976,1.13997399806976,0.223110795021057,3.0,0.0,8.61765575408936,5.78000020980835,0.557809770107269,20.0,7.13969039916992,2.88000011444092,0.15,0.0,0.0,0.0,0.0,5.30495119094849,96.2297439575195,0.0919344052672386,0.0,0.0,3.89153861999512,-176.024658203125,21.6141052246094,20.0,0.0,0.286656320095062,-19.4175815582275,1.0,22.4033718109131,2.53646850585938,21.99338722229,1.77448058128357,5.18725872039795,34.1798667907715,1.0,6.9371132850647,8.49334526062012,36.9275665283203,142.2587890625,0.0,8.52343082427979,-0.499399999999999,20.0,32.0934295654297,1185.62878417969,10.9675388336182,0.0,100.0,1404.53869628906,0.0,2.0,2047.37646484375,5.95959186553955,38.5878944396973,1.0,2.7665433883667,1982.95483398438,34.0,2.23000001907349,4.95233535766602,2.0,0.0,1575.23657226562,3.45281791687012,0.539413750171661,0.579672574996948,1.81507468223572,0.650697648525238,5.9572377204895,-0.28415858745575,1.0,1.07149112224579,0.0,362.826232910156,2.70160007476807,0.011766810901463,3.0,0.590678095817566,0.0456334538757801,0.281653165817261,0.5,0.0,-0.185609415173531,124.041282653809,2.0,0.330229431390762,0.0,0.426661133766174,0.0,923.907836914062,7.0,0.0,57.0795402526855,0.982999980449677,0.0279508493840694,0.377207517623901,251.0,0.0909911692142487,-0.689992725849152,0.0,0.128915131092072,-0.0761142820119858,0.0,1.95773088932037,2.0,0.160100445151329,0.117851130664349,5.0,1.09384369850159,0.0,0.0,6.0,0.718346834182739,1.0,0.201184466481209,3.0,0.0,0.622792482376099,0.263716101646423,1.13921976089478,0.0,1.0,0.0368954874575138,36.3331909179688,0.0,94.48,2.0,0.0,0.0,158.881134033203,290.627380371094,3.0,9.4124402999878,0.0,1.0,0.0,0.0,2.38110160827637,5.42803478240967,1.04977834224701,0.0,0.56462162733078,0.755241453647614,0.0721687823534012,0.0,69.1834030151367,0.465007752180099,3.0,1.0,0.0,0.0853449404239655,16.0061454772949,1.0,0.845071732997894,0.0,61.8141
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,14.0,182.18699836731,13.0,1.0,1.0,0.236001685261726,-0.402099996805191,,0.0,1.29449212551117,0.0,8.32,0.0,1.27638912200928,3.0,0.0,3.0,2.11804819107056,1.171875,1.0,213.0,2.40331554412842,0.0,0.0,4.70043992996216,0.0,0.161684408783913,420.040008544922,0.0,,8.05389881134033,154.078231811523,74.0,0.0,-134.073623657227,1.28590226173401,,1.27788615226746,0.0,1.0,26.4680099487305,0.0,1.80720400810242,-15.1269693374634,6.0,1.0,0.0,0.0,,0.0,,,212.963958740234,11.0,0.0,185.31396484375,0.0,0.0,1.0,13.9894304275513,0.0,0.0,0.0,0.0,8.83649921417236,19.0,0.196418553590775,6.36017322540283,0.0,8.31999969482422,0.431443691253662,0.196894854307175,0.344007223844528,0.0,0.0,5.83615779876709,3.0,0.739593327045441,15.0,5.25353574752808,1.171875,0.0,0.0,0.0,0.0,0.0,4.85184049606323,56.5532112121582,0.0244471468031406,0.0,0.0,3.55030250549316,-49.2106742858887,14.7588634490967,15.0,1.0,0.28878390789032,-5.55223608016968,0.0,20.2077178955078,2.51580548286438,19.5304851531982,1.70147168636322,2.20885157585144,30.9512157440186,0.0,4.15471124649048,5.08640432357788,27.1199321746826,5.44869995117188,0.0,5.49978685379028,2.2524,15.0,18.1704959869385,1058.34155273438,7.87578678131104,0.0,74.0,1292.60656738281,0.0,2.0,1908.05334472656,4.85597991943359,28.0411376953125,0.0,2.7705991268158,1534.40808105469,22.0,2.00999999046326,4.0163311958313,1.0,0.0,976.58837890625,3.16962599754333,0.145797193050385,0.512649595737457,2.59290361404419,0.0,3.53277564048767,-0.120427832007408,1.0,1.63940167427063,0.0,361.593475341797,0.0,0.0696611776947975,1.0,0.989389538764954,-0.0235239528119564,0.0148448869585991,0.5,0.0,0.00887194089591503,58.8857192993164,0.0,0.54214209318161,0.0,0.493058532476425,0.0,319.387603759766,5.0,0.0,29.1163997650146,-0.5,0.0942852050065994,0.419783443212509,134.0,0.21249720454216,-0.365281224250793,0.0,0.33001434803009,-0.0412131622433662,0.0,0.816229462623596,0.0,0.192812129855156,0.0,2.0,0.247525274753571,3.0,0.0,4.0,0.98515510559082,0.0,0.0,0.0,0.0,0.580216526985168,0.223659232258797,0.504884660243988,0.0,0.0,0.038113959133625,15.6393918991089,0.0,58.43,0.0,0.0,0.0,78.1667556762695,68.0180435180664,0.0,5.13471126556396,0.0,1.0,0.0,0.0,2.57512259483337,6.87156677246094,0.564040184020996,0.0,0.0,1.3764556646347,0.0,0.0,32.0351982116699,0.123296104371548,5.0,1.0,0.0,0.0,,0.0,0.855962336063385,0.0,53.107
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0,102.992999076843,6.0,0.0,0.0,,0.24609999358654,11.9966878890991,0.0,,0.0,6.0,0.0,0.20412415266037,3.2,0.0,3.0,0.102062076330185,3.0,0.0,31.0,0.0,0.0,0.0,3.58496260643005,0.0,0.060565210878849,114.040000915527,1.0,0.304945141077042,,,20.0,0.25,,,3.81951498985291,0.0,0.0,0.0,,0.0,0.0,,4.0,0.0,0.0,0.0,-0.342266112565994,0.0,59.0,2.13974642753601,,4.0,0.5,,0.0,0.0,2.0,,0.0,0.0,0.0,0.0,4.99156379699707,4.0,0.0,2.80806040763855,2.0,6.0,0.0,,,6.0,0.0,1.92166829109192,3.20000004768372,0.0,5.0,1.39384686946869,3.0,0.4,0.0,0.0,0.0,0.0,0.288675129413605,,,0.0,0.0,0.0,,19.9224491119385,5.0,0.0,,,0.0,13.9738206863403,0.0,12.9699382781982,0.0,0.577350258827209,10.481086730957,0.0,0.288675129413605,,5.32836771011353,,0.0,0.0,0.9366,5.0,1.0,67.4340057373047,4.72474479675293,0.0,20.0,58.8526954650879,0.0,0.0,53.4732856750488,2.65361380577087,14.2235507965088,0.0,,38.9932022094727,13.0,1.24000000953674,1.97474491596222,0.0,0.0,12.0569543838501,1.0,0.465965896844864,,0.25,0.0,0.0,-0.445845037698746,1.0,0.0,1.0,,0.0,0.371464520692825,0.0,0.0,-0.193221598863602,,0.5,0.0,0.0346191860735416,,0.0,0.0,0.0,,0.0,,3.0,0.0,,-0.741999983787537,0.0,,29.0,0.0,,0.0,0.0,,0.0,0.288675129413605,0.0,,0.0,4.0,0.0,0.0,0.0,3.0,,0.0,0.0,2.0,2.0,,,,0.0,0.0,,,0.0,69.67,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,,0.0,0.0,15.5367002487183,0.0,0.0,0.0,0.0,0.0,30.973762512207,0.0,,0.0,21.6245
-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%2C1H3,12.0,311.078991889954,21.0,1.0,2.0,0.230252236127853,2.66939997673035,11.8500003814697,1.0,1.37396728992462,2.0,17.3553719008264,0.0,1.5047060251236,7.51300728407908,1.0,3.0,1.81020605564117,3.85484830458061,2.0,876.0,2.07993912696838,12.0,0.0,5.39231729507446,0.0,7.12569618225098,876.049987792969,1.0,0.30301359295845,12.5548868179321,290.854125976562,106.0,0.0,-468.561370849609,3.96062254905701,11.7646942138672,1.70922160148621,12.0,0.0,110.744079589844,0.0,0.91774445772171,-37.6490516662598,10.0,0.0,0.25,0.0,-0.371003687381744,0.0,46.5299987792969,5.05576229095459,332.641174316406,6.0,0.0,535.879638671875,2.0,0.0,1.0,24.4235858917236,0.0,1.0,0.0,0.0,15.4578189849854,35.0,0.0,9.97941780090332,5.0,17.3553714752197,0.16666667163372,1.83952724933624,0.34446394443512,7.0,0.0,8.96933937072754,7.51300716400146,0.25,22.0,7.57453918457031,3.85484838485718,0.227272727272727,0.0,0.0,2.0,0.0,5.64626455307007,181.34619140625,0.14651882648468,0.0,0.0,4.34582042694092,-292.145812988281,19.0188980102539,22.0,0.0,0.435362339019775,-23.4740085601807,0.0,38.7489128112793,2.89583516120911,27.2318420410156,1.83991479873657,4.3791937828064,41.5739707946777,0.0,6.63413238525391,6.39065361022949,47.3447151184082,86.091567993164,0.0,9.03979682922363,3.7924,22.0,41.5527610778809,1450.49975585938,12.8574056625366,0.0,106.0,1688.53015136719,0.0,0.0,2362.88891601562,7.1542649269104,44.261100769043,0.0,4.32470607757568,2526.18823242188,35.0,2.67000007629395,5.31753778457642,1.0,0.0,2229.13525390625,3.59878826141357,0.428665369749069,0.444524973630905,2.27206492424011,0.333333343267441,2.78208088874817,-0.195726826786995,1.0,1.59427058696747,0.81649661064148,537.403747558594,2.87174582481384,-0.0870365798473358,1.0,0.945567429065704,0.123690098524094,0.138078927993774,0.5,0.0,0.0194542463868856,41.7870597839355,0.0,0.489224970340729,0.0,0.494079977273941,0.0,1004.44104003906,9.0,0.0,62.072639465332,1.82099997997284,0.0,0.466489672660828,320.0,0.0555555559694767,-0.75150740146637,0.0,0.0907718539237976,-0.0603838600218296,0.0,1.66637456417084,4.0,0.188046604394913,0.096225045621395,3.0,0.733301997184753,0.0,1.0,3.0,0.861921072006226,0.0,0.164266422390938,5.0,1.0,0.533510327339172,0.131762906908989,0.859476625919342,0.0,1.0,0.0391720421612263,47.3488922119141,0.0,46.53,1.0,0.0,0.0,207.40022277832,334.118438720703,8.0,15.227991104126,0.0,0.0,0.0,0.0,9.9319200515747,15.5791988372803,0.816502928733826,0.0,3.59239459037781,2.43649053573608,0.0279508493840694,0.0,90.053596496582,0.145252838730812,10.0,0.0,0.0,0.0232923738658428,34.969856262207,1.0,0.655399203300476,0.0,82.5358
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,12.0,160.130995750427,13.0,0.0,2.0,0.412481009960175,1.85249996185303,11.8500003814697,0.0,1.10700452327728,0.0,9.55102040816327,0.0,0.491756230592728,4.48148148148148,0.0,0.0,0.650328814983368,2.26843100189036,0.0,240.0,0.685604989528656,12.0,0.0,4.70043992996216,,3.43175625801086,420.010009765625,,0.0926062166690826,9.5094861984253,155.194702148438,64.0,0.0,-135.362182617188,10.4665689468384,9.63482570648193,0.0,12.0,0.0,39.8880805969238,0.0,0.0,-16.4558715820312,7.0,0.0,0.0,,-0.359803706407547,1.0,20.2299995422363,5.38322877883911,269.400726318359,13.0,0.0,234.973678588867,,0.0,0.0,22.7374649047852,0.0,0.0,0.0,,9.09601211547852,17.0,0.0,6.37700986862183,1.0,9.55102062225342,0.185395404696465,1.0589017868042,0.15740379691124,0.0,0.0,5.32368564605713,4.48148155212402,0.190371423959732,14.0,4.43315410614014,2.26843094825745,0.0714285714285714,,,0.0,,3.60758376121521,65.8949584960938,0.111352153122425,,,2.79330086708069,-57.4741630554199,10.9320697784424,14.0,,0.275157243013382,-6.98708820343018,,13.7744693756104,1.37313032150269,14.3320922851562,0.885919213294983,1.44017744064331,18.6641845703125,0.0,2.34362530708313,6.95375537872314,17.9962768554688,62.5618324279785,,3.05891346931458,3.0592,14.0,13.9962759017944,761.106994628906,7.14336585998535,0.0,64.0,861.534057617188,0.0,0.0,1113.91076660156,4.21164083480835,28.5899295806885,0.0,1.49682927131653,1015.08331298828,23.0,2.67000007629395,2.88317441940308,1.0,0.0,706.953125,1.9888436794281,0.0548681356012821,0.547459423542023,1.3354606628418,0.0,2.38110160827637,-0.0177934914827347,0.75,0.861140131950378,0.0,362.033599853516,0.0,-0.00858548190444708,0.0,0.345625728368759,-0.00100874260533601,0.147344574332237,0.428571432828903,0.0,-4.63296273665037e-05,114.206031799316,0.0,0.18893301486969,0.0,0.284387916326523,0.0,370.335876464844,6.0,0.0,39.1933364868164,2.57100009918213,0.0,0.365511953830719,151.0,0.0598527938127518,-0.318802714347839,,0.0423489958047867,-0.0387565940618515,,0.538451671600342,3.0,0.249726191163063,0.0,1.0,0.164266422390938,0.0,0.0,1.0,0.852655410766602,0.0,0.0,1.0,,0.634488046169281,0.298433035612106,0.553406059741974,0.0,1.0,0.0535508915781975,19.3569240570068,,20.23,1.0,0.0,,114.386322021484,99.7687530517578,9.0,9.65422344207764,,,0.0,,12.4071960449219,11.3998241424561,0.220051839947701,0.0,0.0,9.28660869598389,0.0,0.0,61.0769004821777,0.0426901616156101,10.0,,0.0,0.0,15.9949178695679,,0.728019118309021,0.0,53.5428
-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%29,6.0,178.125995635986,14.0,0.0,3.0,0.28302600979805,2.53099989891052,11.8500003814697,0.0,1.32356297969818,0.0,12.0714285714286,0.0,1.13498711585999,5.18559556786704,0.0,2.0,1.19711399078369,3.27272727272727,3.0,312.0,1.24140799045563,6.0,0.0,4.80735492706299,0.0,6.40596103668213,659.030029296875,0.0,0.283317714929581,10.2779769897461,119.843193054199,66.0,1.22054314613342,-137.793594360352,9.25317859649658,8.96596717834473,2.41710042953491,6.0,0.0,57.4638214111328,0.0,6.93853282928467,-21.3242340087891,8.0,0.0,0.0,0.0,-0.325478434562683,0.0,41.8199996948242,4.705153465271,329.129150390625,10.0,0.0,378.426910400391,0.0,0.0,4.0,18.0540714263916,0.0,0.0,0.0,0.0,10.7151784896851,19.0,0.0,6.54091262817383,2.0,12.0714282989502,0.0555555559694767,1.06893193721771,0.275242745876312,5.0,0.0,5.9002366065979,5.18559551239014,0.205950379371643,14.0,4.63799905776978,3.27272725105286,0.142857142857143,0.0,0.0,0.0,0.0,3.06608533859253,53.8062782287598,0.104002177715302,0.0,0.0,2.04672574996948,-61.8655166625977,19.634105682373,14.0,0.0,0.371182292699814,-9.57399082183838,0.0,15.9089260101318,1.44879221916199,15.3286466598511,0.734461724758148,2.48169636726379,21.5455856323242,0.0,3.17625427246094,6.38010597229004,20.8266448974609,96.8827667236328,0.0,3.96793818473816,2.5344,14.0,15.9928302764893,748.925903320312,8.95737648010254,0.0,66.0,828.868041992188,0.0,0.0,1095.64196777344,4.45737600326538,32.0658950805664,0.0,2.82893872261047,1026.84265136719,29.0,2.33999991416931,3.29031252861023,1.0,0.0,695.541809082031,2.30096840858459,0.2834792137146,0.539917469024658,1.20593225955963,0.0,4.38093566894531,-0.261209905147552,1.0,0.64602142572403,0.5,352.089569091797,0.0,0.193345576524734,1.0,0.362743228673935,-0.0716546773910522,0.215787827968597,0.5,0.0,-0.0173166077584028,209.285949707031,0.0,0.143960177898407,0.0,0.412463217973709,0.0,516.220520019531,7.0,0.0,39.378303527832,2.53699994087219,0.0,0.266927778720856,168.0,0.020833333954215,-0.306908875703812,0.0,0.0710051730275154,-0.0474956519901752,0.0,1.156653881073,4.0,0.246369287371635,0.0,3.0,0.272165536880493,0.0,1.0,3.0,0.784212172031403,0.0,0.0,2.0,1.0,0.733072221279144,0.21556630730629,0.842873573303223,0.0,1.0,0.0402119867503643,27.8927707672119,0.0,41.82,1.0,0.0,0.0,147.769882202148,169.903213500977,2.0,8.10577869415283,0.0,1.0,0.0,0.0,0.5,5.60977554321289,0.522541344165802,0.0,0.0,1.10796141624451,0.0,0.0,58.3736991882324,0.144337564706802,3.0,0.0,0.0,0.0,15.9959211349487,1.0,0.837504863739014,0.0,57.2688
-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%29,5.0,212.192997932434,15.0,0.0,0.0,0.248495995998383,1.94060003757477,,0.0,1.5611218214035,0.0,13.0666666666667,0.0,2.49291849136353,4.88842975206612,1.0,5.0,2.29290461540222,3.2256,3.0,375.0,2.24835228919983,0.0,0.0,4.90689039230347,0.0,3.76592826843262,814.059997558594,0.0,,12.9897012710571,98.936508178711,74.0,2.21366882324219,-133.518630981445,5.63319969177246,,0.0,0.0,1.10520946979523,79.3280487060547,0.0,4.44104909896851,-17.8754272460938,8.0,1.31037068367004,2.45559310913086,0.0,,0.0,,,373.882110595703,9.0,0.0,504.568328857422,0.0,0.0,5.0,19.618314743042,0.0,1.0,0.0,0.0,11.63782787323,20.0,0.117851130664349,6.85839080810547,3.0,13.0666666030884,0.126966953277588,1.36448705196381,0.175964385271072,6.0,0.0,6.88073015213013,4.88842964172363,0.31812247633934,15.0,4.98302030563354,3.22560000419617,0.2,0.0,0.0,0.0,0.0,3.11692237854004,46.7790260314941,0.105043761432171,0.0,0.0,1.90789639949799,-63.1300926208496,24.8245182037354,15.0,1.0,0.416783839464188,-8.4518346786499,0.0,23.3421745300293,1.49074363708496,20.1949462890625,0.716743171215057,3.52830648422241,32.3356399536133,0.0,4.06979179382324,9.3394889831543,31.3670425415039,68.7734222412109,0.0,4.62201547622681,1.8156,15.0,23.5804290771484,1070.0537109375,10.4608125686646,0.0,74.0,1219.33142089844,0.0,1.0,1677.45690917969,5.41081285476685,35.2774810791016,0.0,2.28572487831116,1375.05322265625,32.0,1.78999996185303,5.17838335037231,2.0,0.0,1131.64526367188,3.26831603050232,0.280997186899185,0.715425431728363,1.75066792964935,0.0,1.19055080413818,-0.249642416834831,1.0,1.0059118270874,0.0,404.045196533203,1.21644043922424,0.231188908219337,3.0,0.732898950576782,-0.175473555922508,0.14545413851738,0.5,0.0,0.048837698996067,274.945617675781,0.0,0.205664664506912,0.0,0.428912609815598,0.0,638.0869140625,7.0,0.0,37.4937400817871,2.59899997711182,0.0612372420728207,0.209248334169388,182.0,0.0580047480762005,-0.282388687133789,0.0,0.146628126502037,-0.0378060974180698,0.0,2.10518193244934,0.0,0.163386583328247,0.288675129413605,5.0,0.665320515632629,0.0,1.0,6.0,0.854545891284943,1.0,0.144337564706802,3.0,0.0,0.790751695632935,0.289243876934052,1.06714987754822,0.0,1.0,0.041492260992527,37.2099571228027,0.0,89.85,1.0,1.0,0.0,176.778427124023,238.569305419922,0.0,9.27590465545654,0.0,2.0,0.0,0.0,0.0,0.0,1.66592991352081,0.0,0.0,3.95781803131104,0.25,0.0,49.0110015869141,0.494389832019806,0.0,1.0,0.0,0.136930644512177,,1.0,0.764812529087067,0.0,62.9998
-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%29,6.0,210.19299697876,15.0,0.0,2.0,0.274993181228638,2.3306999206543,11.9984560012817,0.0,1.30975782871246,0.0,13.0666666666667,0.0,1.44158387184143,5.915,0.0,2.0,2.15218544006348,3.5,2.0,380.0,1.83192503452301,6.0,0.0,4.90689039230347,0.0,5.43216228485107,690.039978027344,0.0,0.283318549394608,11.7305250167847,158.217712402344,70.0,1.08738040924072,-187.229904174805,8.85741901397705,11.3436841964722,2.24936532974243,6.0,0.0,68.2254943847656,0.0,6.31559371948242,-24.3497085571289,9.0,0.0,0.0,0.0,-0.325481832027435,0.0,67.120002746582,4.74230575561523,333.851776123047,10.0,0.0,395.069793701172,0.0,0.0,4.0,18.400146484375,0.0,0.0,0.0,0.0,11.4222850799561,21.0,0.0,7.07891750335693,3.0,13.0666666030884,0.0555555559694767,1.09536039829254,0.229801073670387,5.0,0.0,6.1132230758667,5.91499996185303,0.189678534865379,15.0,4.7760705947876,3.5,0.2,0.0,0.0,0.0,0.0,3.79110765457153,77.8541030883789,0.0933769270777702,0.0,0.0,2.12644124031067,-92.1301193237305,21.9141044616699,15.0,0.0,0.392395466566086,-11.9817485809326,0.0,23.036678314209,1.65587031841278,19.6682167053223,0.803497314453125,2.28725790977478,25.8851547241211,0.0,3.68419766426086,7.93947744369507,29.505786895752,93.357925415039,0.0,3.985595703125,2.9479,15.0,21.6626148223877,985.820251464844,10.1821212768555,0.0,70.0,1092.86328125,0.0,0.0,1440.13098144531,5.79449319839478,34.9658966064453,0.0,2.69568729400635,1408.74438476562,30.0,2.23000001907349,4.01505756378174,1.0,0.0,1048.8349609375,3.09059166908264,0.299844205379486,0.521357655525208,2.20429730415344,0.0,4.38093566894531,-0.271539956331253,0.800000011920929,0.854770064353943,0.5,398.711578369141,0.0,0.20555567741394,1.0,0.55296003818512,-0.0877036303281784,0.189725086092949,0.444444447755814,0.0,-0.0316442996263504,175.634078979492,0.0,0.246362522244453,0.0,0.396004736423492,0.0,582.299682617188,8.0,0.0,42.7498550415039,2.20900011062622,0.0,0.321535289287567,197.0,0.020833333954215,-0.380494832992554,0.0,0.0756873562932014,-0.0494842864573002,0.0,1.10028660297394,4.0,0.239376842975616,0.0,4.0,0.19245009124279,0.0,1.0,4.0,0.81027489900589,0.0,0.0,3.0,1.0,0.678464710712433,0.257616490125656,0.802873969078064,0.0,1.0,0.0373933911323547,33.051685333252,0.0,67.12,1.0,0.0,1.0,164.278274536133,194.401794433594,2.0,9.05415058135986,0.0,1.0,0.0,0.0,0.5,5.60977554321289,0.550634443759918,0.0,0.0,0.993706405162811,0.0,0.0,66.9095993041992,0.176776692271233,4.0,0.0,0.0,0.0,31.972677230835,1.0,0.779199957847595,0.0,64.3128
-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%29,12.0,340.252991676331,27.0,0.0,5.0,0.183012127876282,3.57340002059937,11.8900003433228,1.0,1.32905459403992,0.0,23.280612244898,0.0,2.16961765289307,9.66686496133254,2.0,4.0,2.81161236763,5.9904,6.0,1818.0,2.9533519744873,12.0,0.0,5.75488758087158,0.0,12.7691879272461,2434.05004882812,1.0,0.253821283578873,18.9982662200928,184.303146362305,138.0,3.35238170623779,-350.820587158203,2.3401780128479,11.1556606292725,7.29578018188477,12.0,0.0,272.203430175781,0.0,11.8224210739136,-22.7009048461914,12.0,1.0,2.41319155693054,0.0,-0.348608404397964,0.0,62.1300010681152,5.01309537887573,558.051574707031,19.0,0.0,1062.24975585938,0.0,0.0,7.0,24.9114589691162,0.0,1.0,0.0,0.0,20.353006362915,44.0,0.0,12.5399312973022,6.0,23.2806129455566,0.136082768440247,2.12591433525085,0.376603573560715,10.0,0.0,12.3443546295166,9.66686534881592,0.330804079771042,28.0,9.11788082122803,5.9903998374939,0.214285714285714,0.0,0.0,0.0,0.0,7.56900882720947,136.818313598633,0.111900433897972,0.0,0.0,5.33018016815186,-260.433319091797,35.463794708252,28.0,1.0,0.353660255670547,-16.852123260498,0.0,30.0433826446533,3.12817430496216,30.1869125366211,2.18633794784546,5.39512586593628,44.7647819519043,0.0,8.64449882507324,9.71753692626953,49.259334564209,70.8631210327148,0.0,11.7879323959351,4.7809,28.0,49.8128623962402,1854.10339355469,17.1222381591797,0.0,138.0,2143.13427734375,0.0,0.0,3001.64086914062,8.88699150085449,61.9962043762207,0.0,7.15481472015381,3127.96044921875,55.0,3.32999992370605,7.72060489654541,1.0,0.0,2953.65161132812,4.23605346679688,0.423524558544159,0.436729609966278,2.94691467285156,0.200000002980232,7.90559387207031,-0.223879605531693,1.0,1.63872146606445,0.31622776389122,671.491577148438,2.04899430274963,-0.0263460818678141,2.0,0.856932818889618,0.110904671251774,0.0954572260379791,0.5,0.0,-0.155965179204941,373.748413085938,0.0,0.502073585987091,0.0,0.538664698600769,0.0,1413.0703125,11.0,0.0,47.612361907959,4.36899995803833,0.0,0.248268306255341,520.0,0.0481125228106976,-0.472578108310699,0.0,0.106045968830585,-0.0305795911699533,0.0,3.15124535560608,6.0,0.133283674716949,0.288675129413605,5.0,0.788837313652039,0.0,1.0,5.0,0.904542803764343,0.0,0.117851130664349,6.0,1.0,0.751731693744659,0.133621990680695,1.43091940879822,0.0,1.0,0.0335573516786098,105.396347045898,0.0,62.13,1.0,0.0,0.0,414.272216796875,788.566101074219,6.0,18.4931392669678,0.0,1.0,0.0,0.0,3.43386721611023,12.9147500991821,1.98922491073608,0.0,1.15010142326355,0.0251495502889156,0.223606795072556,0.0,114.379302978516,0.255401641130447,7.0,0.0,0.0,0.0500000007450581,15.9969339370728,1.0,0.804100275039673,0.0,108.7353
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,6.0,116.078997612,9.0,0.0,0.0,0.339764535427094,-1.55309998989105,11.8500003814697,0.0,1.27219247817993,0.0,7.11111111111111,0.0,0.342518478631973,2.72222222222222,0.0,2.0,0.306271016597748,1.70414201183432,0.0,84.0,0.298112750053406,6.0,0.0,4.16992521286011,0.0,2.4121196269989,217.029998779297,0.0,0.163956075906754,6.26672077178955,108.563278198242,42.0,0.0,-114.643341064453,10.4308443069458,7.89214658737183,0.0,6.0,0.0,15.8516464233398,2.0,0.0,-24.1403923034668,5.0,0.0,0.0,0.0,-0.358840972185135,1.0,72.2699966430664,4.93480730056763,225.72981262207,9.0,0.0,238.37174987793,0.0,0.0,0.0,23.9942665100098,0.0,0.0,0.0,0.0,6.85337114334106,10.0,0.0,4.19837713241577,0.0,7.11111116409302,0.0680413842201233,0.0456435307860374,0.355384230613708,0.0,0.0,3.87279200553894,2.72222232818604,0.20412415266037,9.0,2.86036610603333,1.70414197444916,0.0,0.0,0.0,0.0,0.0,1.81676292419434,36.2919540405273,0.00728347897529602,0.0,0.0,1.33160018920898,-38.3244781494141,7.42565584182739,9.0,0.0,0.187377035617828,-8.06996631622314,0.0,10.4944448471069,0.504473328590393,9.66446208953857,0.0680413842201233,1.47827804088593,13.3289251327515,0.0,1.55802857875824,3.99398350715637,11.8823909759521,91.2339935302734,0.0,2.07593297958374,0.5566,9.0,5.02445030212402,417.245635986328,4.83396482467651,0.25,42.0,452.955139160156,0.0,0.0,567.394409179688,2.53899097442627,18.8963432312012,0.0,2.22709369659424,430.126800537109,17.0,1.78999996185303,1.81825315952301,3.0,0.0,150.62841796875,1.05158722400665,0.09298737347126,0.555632054805756,0.572996973991394,0.0,1.65096366405487,-0.0189520716667175,0.666666686534882,0.32458508014679,0.0,243.059097290039,0.0,-0.0267242919653654,0.0,0.0909610167145729,-0.000209629492019303,0.272916167974472,0.400000005960464,0.0,-0.0197017807513475,117.166534423828,0.0,0.00621129991486669,0.0,0.529183447360992,0.0,353.015106201172,4.0,0.0,48.1346588134766,0.180000007152557,0.0,0.324754774570465,67.0,0.0240562614053488,-0.342942595481873,0.0,0.0385360643267632,-0.0722132548689842,0.0,0.760079681873322,3.0,0.206305131316185,0.0,3.0,0.16666667163372,0.0,0.0,3.0,0.727083802223206,0.0,0.0,0.0,0.0,0.675245225429535,0.227999225258827,0.713062167167664,0.0,3.0,0.0717761367559433,9.17892742156982,0.0,72.27,1.0,0.0,0.0,75.4599151611328,79.68603515625,3.0,8.02111721038818,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,0.244108095765114,0.0,0.0,4.34026145935059,0.0,0.0,39.6609001159668,0.0215165745466948,6.0,0.0,0.0,0.0,15.9949169158936,1.0,0.669731736183167,0.0,36.9316
-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%2C1-3H3,11.0,277.625993728638,20.0,2.0,0.0,0.18159806728363,1.78460001945496,11.9943561553955,0.0,1.36885941028595,4.0,16.3718820861678,0.0,1.63339912891388,6.84,0.0,4.0,1.64580571651459,4.49632653061224,4.0,802.0,1.83555817604065,6.0,0.0,5.32192802429199,0.0,3.18479704856873,1301.06005859375,1.0,0.190073996782303,12.7125263214111,208.139221191406,102.0,1.5,-364.375305175781,0.336160928010941,10.4659776687622,2.93766689300537,6.0,0.5,97.6580123901367,0.0,3.04879641532898,-27.5909824371338,9.0,1.41421353816986,3.0,0.0,-0.318038731813431,0.0,,5.64551162719727,381.32568359375,7.0,0.0,667.561157226562,1.0,0.0,3.0,20.955509185791,0.0,1.0,0.0,0.0,14.7507123947144,27.0,0.144337564706802,9.3760290145874,5.0,16.3718814849854,0.16666667163372,1.22236931324005,0.369311511516571,8.0,0.0,9.22469139099121,6.84000015258789,0.249296993017197,21.0,6.75450992584229,4.4963264465332,0.238095238095238,0.0,0.0,1.0,0.0,4.782310962677,122.690773010254,0.0961547121405602,0.0,0.0,3.61370658874512,-214.786468505859,27.1381397247314,21.0,1.0,0.480038613080978,-16.263916015625,0.0,30.3416557312012,2.35476040840149,25.1389274597168,1.45804238319397,3.81979632377625,37.5021171569824,1.0,4.62952470779419,6.79527473449707,35.7742614746094,49.3285102844238,0.0,6.47435474395752,3.1243,21.0,32.7127952575684,1274.09997558594,12.6985683441162,0.0,102.0,1454.19665527344,0.0,1.0,1977.39721679688,6.92963314056396,45.0598602294922,0.0,4.69488191604614,1799.701171875,40.0,2.33999991416931,6.18760967254639,2.0,0.0,1717.74694824219,3.24919033050537,0.467361837625504,0.407319813966751,1.95267963409424,0.0,2.10257887840271,-0.246836364269257,0.800000011920929,1.24813079833984,0.333333343267441,540.136413574219,1.4622209072113,-0.0536391399800777,1.0,0.681388914585114,0.114303968846798,0.0836835354566574,0.444444447755814,0.0,-0.071491114795208,173.186477661133,3.0,0.350694715976715,0.0,0.48150098323822,0.0,1031.9365234375,8.0,0.0,48.5464935302734,1.98199999332428,0.0559016987681389,0.353098571300507,305.0,0.0600526407361031,-0.618145883083344,0.0,0.072150856256485,-0.0468068271875381,0.0,2.32824087142944,2.0,0.108415745198727,0.288675129413605,4.0,0.636082768440247,0.0,0.0,5.0,0.916316449642181,0.0,0.16666667163372,5.0,1.0,0.646901428699493,0.150900334119797,1.13248670101166,0.0,0.0,0.0355500504374504,45.9482269287109,0.0,57.01,0.0,1.0,0.0,224.778121948242,393.50390625,4.0,12.3525371551514,0.0,0.0,0.0,0.0,4.35397911071777,8.45763683319092,1.70994091033936,0.0,1.17203116416931,0.0,0.25,0.0,82.2531967163086,0.206168875098228,7.0,2.0,0.0,0.0589255653321743,34.9688529968262,0.0,0.704979479312897,0.0,75.601
-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%2C5-6H2,6.0,302.037991523743,19.0,2.0,1.0,0.184472918510437,2.27290010452271,11.9985237121582,1.0,1.41496014595032,0.0,15.39,0.0,1.81168293952942,5.78,1.0,2.0,2.30941414833069,3.19113573407202,3.0,684.0,2.41049361228943,6.0,0.0,5.24792766571045,0.0,5.16607427597046,558.070007324219,1.0,0.416743874549866,11.5784959793091,327.545501708984,100.0,0.0,-493.0771484375,7.19740343093872,10.3352117538452,0.0,6.0,0.0,53.8370132446289,0.0,0.0,-53.7077178955078,9.0,0.0,0.0,0.0,-0.277788400650024,0.0,,3.64433979988098,315.609680175781,9.0,0.0,475.109283447266,2.0,0.0,0.0,23.2651100158691,0.0,1.0,0.0,3.0,14.2067422866821,30.0,0.078567422926426,8.84155368804932,3.0,15.3900003433228,0.341384649276733,0.58523827791214,0.236412271857262,3.0,0.0,8.77575302124023,5.78000020980835,0.521960139274597,20.0,6.89256525039673,3.19113564491272,0.15,0.0,0.0,5.0,0.0,5.16132640838623,210.66259765625,0.0505452789366245,0.0,0.0,3.91432476043701,-317.125122070312,18.31907081604,20.0,1.0,0.279555708169937,-34.5423965454102,0.0,40.0660972595215,2.56596803665161,26.4794769287109,1.73054313659668,4.40923833847046,43.6569976806641,2.0,5.98170328140259,8.25595951080322,48.1667518615723,70.3584365844727,0.0,7.72555923461914,3.5794,20.0,43.877857208252,1161.53796386719,11.1354570388794,0.0,100.0,1371.25012207031,0.0,1.0,1948.89733886719,6.50082206726074,35.7209281921387,0.0,2.73729848861694,1829.86791992188,29.0,2.00999999046326,5.09187793731689,0.0,0.0,1454.82495117188,3.95567321777344,0.554324805736542,0.611326217651367,2.63085842132568,0.0,4.11402320861816,-0.29144275188446,0.800000011920929,1.58332753181458,0.0,572.796752929688,1.42066359519958,0.0519745349884033,1.0,0.923632979393005,-0.0421551801264286,0.109395742416382,0.444444447755814,0.0,-0.0978613793849945,-11.9358434677124,0.0,0.499780982732773,0.0,0.524078190326691,0.0,968.186401367188,8.0,0.0,76.9728317260742,2.31100010871887,0.0527046285569668,0.509279131889343,276.0,0.172675892710686,-0.766653478145599,0.0,0.240140870213509,-0.0835066288709641,0.0,2.36467933654785,2.0,0.276807904243469,0.288675129413605,2.0,0.786957681179047,0.0,0.0,2.0,0.890604257583618,0.0,0.144337564706802,3.0,0.0,0.490720868110657,0.284781843423843,0.738716423511505,0.0,0.0,0.0361733995378017,29.0327014923096,0.0,20.31,0.0,0.0,0.0,202.985992431641,305.569000244141,4.0,14.9630756378174,0.0,0.0,0.0,0.0,5.15518665313721,11.1995935440063,0.779419720172882,0.0,1.74020218849182,0.0,0.0134987309575081,0.0,69.720703125,0.209694892168045,5.0,0.0,0.0,0.00449957698583603,34.970157623291,0.0,0.701494872570038,1.0,64.4482
-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%29,6.0,220.16499710083,15.0,0.0,0.0,0.20137482881546,-0.740000009536743,11.8500003814697,0.0,1.50091826915741,0.0,13.0666666666667,0.0,0.914551973342896,5.36507936507936,0.0,6.0,0.938388526439667,3.8109640831758,0.0,378.0,0.918458342552185,6.0,0.0,4.90689039230347,0.0,0.547599971294403,415.070007324219,2.0,0.294693678617477,11.7700862884521,199.263732910156,72.0,0.0,-321.393127441406,4.76572370529175,11.1460990905762,0.617213428020477,6.0,0.0,65.904411315918,1.0,0.696238338947296,-36.0445671081543,9.0,0.0,0.0,0.0,-0.324948310852051,0.0,110.360000610352,4.78882455825806,282.450622558594,14.0,0.0,455.565521240234,0.0,0.0,1.0,29.4999122619629,0.0,0.0,0.0,0.0,11.4746913909912,20.0,0.0,6.95352554321289,3.0,13.0666666030884,0.0833333358168602,1.16090047359467,0.198841691017151,8.0,0.0,6.66292095184326,5.36507940292358,0.125,15.0,4.69251155853271,3.81096410751343,0.2,0.0,0.0,0.0,0.0,3.25066614151001,95.9882049560547,0.098631426692009,0.0,0.0,2.24578189849854,-154.819686889648,19.9840698242188,15.0,0.0,0.402063339948654,-17.3631858825684,0.0,24.9456043243408,1.40729701519012,25.2246952056885,0.541233360767365,2.86154723167419,30.9348983764648,0.0,3.88553094863892,8.26880264282227,31.6079387664795,105.456237792969,0.0,4.57359743118286,1.5987,15.0,25.9285545349121,945.834899902344,8.37303352355957,0.0,72.0,1057.31604003906,0.16666667163372,0.0,1435.90881347656,4.69895887374878,29.05592918396,0.0,2.34038400650024,1296.7421875,25.0,1.57000005245209,3.52357959747314,2.0,0.0,993.5869140625,2.2693989276886,0.446834176778793,0.6013143658638,1.31902575492859,0.94494080543518,0.793700516223907,-0.346990346908569,0.800000011920929,0.836329340934753,0.94494080543518,376.258117675781,0.0,0.282069772481918,1.0,0.424434900283813,-0.266479015350342,0.218918606638908,0.444444447755814,0.0,0.182552009820938,83.1868743896484,0.0,0.152220711112022,0.0,0.4975406229496,0.0,776.958679199219,8.0,0.0,65.5444793701172,-0.231000006198883,0.0,0.413655400276184,198.0,0.0277777779847383,-0.667186141014099,0.0,0.0401238948106766,-0.0748256072402,0.0,1.77216470241547,2.0,0.182601541280746,0.20412415266037,6.0,0.348461717367172,0.0,1.0,6.0,0.78108137845993,0.0,0.102062076330185,3.0,1.0,0.586344599723816,0.27689516544342,0.94571715593338,0.0,2.0,0.0612394325435162,31.6683807373047,1.0,110.36,1.0,0.0,0.0,136.060516357422,219.452453613281,4.0,14.2105312347412,0.0,1.0,2.0,0.0,3.30192732810974,5.78095483779907,0.576769828796387,0.0,0.0,1.40118765830994,0.0323152802884579,0.0,57.7993011474609,0.0768570229411125,6.0,0.0,0.0,0.0107717597857118,31.9720726013184,1.0,0.652840852737427,0.0,55.1572
-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%29,18.0,398.571990966797,26.0,1.0,2.0,0.174460753798485,1.60029995441437,11.9884510040283,1.0,1.24337887763977,2.0,20.7270408163265,1.0,2.01674127578735,9.0,0.0,6.0,2.89702010154724,4.54320987654321,2.0,1601.0,3.62283039093018,12.0,0.0,5.70043992996216,1.0,2.56096005439758,1031.08996582031,1.0,0.365443795919418,17.8483028411865,396.770599365234,136.0,0.0,-856.181274414062,5.4652886390686,12.5758924484253,0.0,12.0,0.333333343267441,147.403182983398,0.0,0.0,-63.5496063232422,13.0,1.41421353816986,0.0,0.0,-0.376547127962112,1.0,26.0200004577637,4.82375860214233,299.808074951172,11.0,0.0,646.948303222656,3.0,0.0,0.0,27.8242931365967,0.0,0.0,0.0,0.0,18.8445701599121,45.0,0.0,12.4179229736328,3.0,20.7270412445068,0.206930264830589,1.80691683292389,0.150262549519539,3.0,0.0,11.3063735961914,9.0,0.482073456048965,28.0,9.57447910308838,4.54321002960205,0.107142857142857,0.0,0.0,3.0,0.0,8.0888671875,276.381927490234,0.101237460970879,0.0,0.0,6.43694400787354,-596.397644042969,19.0696907043457,28.0,1.0,0.31719097495079,-44.2672996520996,0.0,52.1271514892578,4.1516056060791,35.8764953613281,2.75128197669983,4.55821561813354,55.3923835754395,2.0,7.69438123703003,13.3594541549683,66.8488464355469,159.221817016602,0.0,11.3360910415649,3.94878,28.0,73.7549896240234,2032.32336425781,15.4774780273438,0.0,136.0,2418.95092773438,0.267261236906052,1.0,3443.98071289062,8.70614337921143,51.1323089599609,0.0,2.6819314956665,3753.93896484375,39.0,2.33999991416931,6.79236841201782,3.0,0.16666667163372,3420.6572265625,4.88291597366333,0.530870735645294,0.573688983917236,3.45775604248047,0.25,10.8713521957397,-0.231393575668335,0.857142865657806,2.33010578155518,0.0,537.356872558594,0.0,0.0137826073914766,1.0,1.30397474765778,-0.0387717559933662,0.228576943278313,0.461538463830948,0.0,-0.0562202110886574,-96.9625244140625,0.0,0.708503007888794,0.0,0.352498978376389,0.0,1503.12951660156,12.0,0.0,91.3739013671875,1.88699996471405,0.0,0.569599092006683,534.0,0.0714328810572624,-1.22912359237671,0.0,0.147059231996536,-0.0912310555577278,0.0,1.92723095417023,6.0,0.136614233255386,0.0,5.0,0.486467778682709,0.0,0.0,6.0,0.771423041820526,0.0,0.0,3.0,0.0,0.430400878190994,0.311374992132187,0.928751230239868,0.0,1.0,0.0399442203342915,64.8145904541016,0.0,91.8,1.0,0.0,0.0,208.839920043945,450.650390625,6.0,19.3818092346191,0.0,0.0,0.0,0.0,6.87475109100342,20.3441314697266,0.99232703447342,0.0,0.0,0.51126366853714,0.0,0.0,106.464797973633,0.194404438138008,10.0,2.0,1.0,0.0,34.9708557128906,1.0,0.845540285110474,0.0,98.2218
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,6.0,118.074997901917,9.0,0.0,0.0,0.304285764694214,-1.34529995918274,11.9885921478271,0.0,1.51521801948547,0.0,7.11111111111111,0.0,0.184552550315857,3.2396694214876,4.0,4.0,0.146361693739891,2.0,0.0,88.0,0.10611267387867,6.0,0.0,4.16992521286011,0.0,1.80983209609985,124.040000915527,0.0,0.185082763433456,5.971360206604,103.877571105957,40.0,0.0,-117.253852844238,8.13710498809814,7.80863046646118,0.0,6.0,0.333333343267441,12.967490196228,0.0,0.0,-29.627010345459,5.0,0.0,0.0,0.0,-0.343515545129776,0.0,,4.72127294540405,234.366516113281,9.0,0.0,264.545806884766,0.0,0.0,0.0,27.346321105957,0.0,0.0,0.0,0.0,6.69023466110229,9.0,0.0,4.30453062057495,1.0,7.11111116409302,0.102062076330185,0.000119122028991114,0.267981857061386,3.0,0.0,3.6421070098877,3.23966932296753,0.0589255653321743,9.0,2.59263896942139,2.0,0.111111111111111,0.0,0.0,0.0,1.0,1.80083346366882,35.1359748840332,1.99488931684755e-05,0.0,0.0,1.25044357776642,-39.6604232788086,8.10603523254395,9.0,0.0,0.444372117519379,-10.0211610794067,2.0,10.8544330596924,0.451184451580048,10.1630182266235,0.235702261328697,1.04044008255005,12.8826694488525,0.0,1.05473780632019,4.37102460861206,10.9379043579102,132.835327148438,0.0,1.04044008255005,0.36,9.0,6.41173124313354,346.908172607422,4.57369136810303,0.0,40.0,370.574249267578,0.577350258827209,1.0,438.279449462891,2.34381866455078,16.2359657287598,0.0,1.6002162694931,334.605285644531,14.0,1.57000005245209,1.43925964832306,2.0,0.0,156.071792602539,0.805794417858124,0.282010853290558,0.56793349981308,0.421376675367355,0.0,1.0,-0.122748136520386,0.666666686534882,0.224254429340363,0.0,205.408752441406,0.0,-0.139307796955109,1.0,0.055412694811821,0.0910447984933853,0.392720341682434,0.400000005960464,0.0,0.0637135580182076,130.48893737793,0.0,0.0182291343808174,0.0,0.502912402153015,0.0,381.799682617188,4.0,0.0,56.973331451416,-0.958999991416931,0.0,0.30710831284523,69.0,0.0192450098693371,-0.346654564142227,0.0,0.00962250493466854,-0.0875906199216843,0.0,0.5,1.0,0.194468319416046,0.0,4.0,0.16666667163372,0.0,1.0,4.0,0.607279658317566,0.0,0.0,1.0,0.0,0.692891657352448,0.29899862408638,0.782115161418915,0.0,2.0,0.0808478891849518,6.99529647827148,0.0,69.86,2.0,0.0,0.0,79.2730865478516,89.4810562133789,3.0,9.24973106384277,0.0,0.0,0.0,0.0,1.65096366405487,2.62074136734009,0.120451420545578,0.0,0.0,5.63136720657349,0.0,0.0,31.4822998046875,0.0144337564706802,1.0,0.0,0.0,0.0,15.9949178695679,1.0,0.8118656873703,0.0,31.4895
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.0,209.052996635437,14.0,0.0,0.0,0.206458747386932,0.144099995493889,11.996319770813,0.0,1.48845732212067,4.0,14.0,0.0,0.567122519016266,6.47750865051903,1.0,6.0,0.595967471599579,5.48096885813149,1.0,332.0,0.453180849552155,0.0,0.0,4.80735492706299,0.0,0.02076480910182,547.070007324219,1.0,0.458031684160233,10.499062538147,119.86759185791,60.0,1.06486093997955,-200.367858886719,5.38581514358521,7.49572658538818,1.14297616481781,0.0,0.0,70.8404083251953,0.0,2.42946577072144,-30.8265762329102,8.0,0.0,0.0,0.0,-0.345191687345505,0.0,87.1600036621094,3.19767260551453,323.015441894531,10.0,1.5,539.945068359375,0.0,0.0,4.0,20.7281494140625,0.0,0.0,0.0,0.0,11.1902341842651,17.0,0.0,6.4696741104126,5.0,14.0,0.0,1.49030554294586,0.314328491687775,14.0,0.0,5.57618522644043,6.47750854492188,0.0,13.0,4.05002927780151,5.48096895217896,0.384615384615385,0.0,0.0,0.0,0.0,2.31682276725769,53.0873222351074,0.141946524381638,0.0,1.0,1.12076044082642,-88.7395248413086,30.8108978271484,13.0,0.0,0.474297046661377,-13.6525678634644,0.0,23.8827476501465,0.520220041275024,24.4017448425293,0.343443363904953,2.51063656806946,28.0992603302002,0.0,3.20971894264221,5.70860290527344,24.308967590332,139.411636352539,0.0,2.57801580429077,1.894,13.0,20.3976039886475,435.819030761719,8.77592658996582,0.0,60.0,450.104888916016,0.0,0.0,538.532897949219,4.08839130401611,30.3951015472412,0.0,3.30015444755554,507.818145751953,28.0,1.46000003814697,2.69294548034668,1.0,0.0,447.389221191406,1.61650276184082,0.707244455814362,0.565291345119476,0.77428275346756,0.16666667163372,0.5,-0.682332277297974,1.0,0.351152956485748,1.85314404964447,303.471405029297,0.0,0.625794887542725,2.0,0.093300461769104,-0.375981628894806,0.314782053232193,0.5,0.0,0.160854041576385,203.147857666016,0.0,0.0505434274673462,0.0,0.448868930339813,0.0,740.312927246094,7.0,0.0,51.5547256469727,0.096000000834465,0.0,0.270652920007706,159.0,0.0,-0.452417075634003,0.0,0.0,-0.069604329764843,0.0,1.50412690639496,0.0,0.273995488882065,0.176776692271233,6.0,0.0,1.0,1.0,6.0,0.685217916965485,0.0,0.0,5.0,3.0,0.729347050189972,0.157793745398521,1.21915948390961,0.0,1.0,0.0468027591705322,32.2650718688965,0.0,87.16,1.0,0.0,0.0,143.058059692383,239.132507324219,0.0,9.18014526367188,0.0,1.0,0.0,0.0,0.0,2.0,0.358251690864563,0.0,0.0,0.724509596824646,0.0186432246118784,0.0,51.5987014770508,0.0,2.0,0.0,0.0,0.0,30.973762512207,1.0,0.694303095340729,0.0,52.4543
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,80.0419979095459,6.0,0.0,1.0,0.459915101528168,0.914099991321564,11.9964618682861,0.0,1.33300280570984,3.0,6.0,0.0,0.229144126176834,2.22222222222222,2.0,2.0,0.0,3.0,1.0,29.0,0.0,0.0,0.0,3.58496260643005,0.0,0.835578799247742,91.0199966430664,1.0,0.304821819067001,4.17628240585327,123.792091369629,22.0,0.5,-88.2729797363281,13.55628490448,6.82425308227539,0.0,0.0,0.0,9.86861419677734,0.0,2.82842707633972,-24.3380088806152,3.0,0.0,0.0,0.0,-0.347090244293213,0.0,37.2999992370605,3.81212067604065,176.441497802734,5.0,0.0,125.815925598145,0.0,0.0,1.0,12.2082710266113,0.0,0.0,0.0,0.0,5.154700756073,4.0,0.0,2.64273452758789,1.0,6.0,0.0,0.285363584756851,0.353509396314621,6.0,0.0,2.48803377151489,2.22222232818604,0.0,5.0,1.33333337306976,3.0,0.2,0.0,0.0,0.0,0.0,0.0,37.1665458679199,0.0683295726776123,0.0,0.0,0.0,-26.502513885498,7.51724195480347,5.0,0.0,0.357381135225296,-7.30708789825439,0.0,7.54893827438354,0.0,5.66418409347534,0.0,1.33333337306976,7.43865299224854,0.0,0.0,2.41456389427185,5.32836771011353,103.126564025879,0.0,0.0,-0.6876,5.0,0.0,171.350662231445,3.56256866455078,0.0,22.0,160.023239135742,0.0,0.0,163.172256469727,1.53128433227539,12.6447582244873,1.0,1.47635507583618,87.1754302978516,12.0,1.67999994754791,1.08548259735107,1.0,0.0,0.0,0.36509120464325,0.19309838116169,0.502581417560577,0.0,0.5,1.0,-0.112960740923882,0.5,0.0,0.0,197.107025146484,0.0,0.0317592620849609,2.0,0.0,-0.015347714535892,0.343487769365311,0.333333343267441,1.0,0.0,52.6494026184082,0.0,0.0,0.0,0.473040252923965,0.0,214.088897705078,2.0,0.0,36.5462799072266,0.39300000667572,0.0,0.412319272756577,24.0,0.0,-0.29401433467865,0.0,0.0,-0.0810635760426521,0.0,0.666666686534882,0.0,0.400638192892075,0.0,1.0,0.333333343267441,0.0,0.0,2.0,0.656512200832367,0.0,0.0,1.0,0.0,0.587680757045746,0.183620780706406,0.419060111045837,0.0,0.0,0.0406625755131245,4.67508029937744,0.0,40.13,1.0,0.0,0.0,52.9736633300781,37.7741661071777,0.0,3.66533327102661,0.0,0.0,0.0,0.0,0.0,0.0,0.222420245409012,0.0,0.0,1.7387353181839,0.0,0.0,21.6485004425049,0.0322748608887196,0.0,0.0,0.0,0.0,15.9982576370239,1.0,0.620574593544006,0.0,20.5075
-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%2C1H3,18.0,356.251991271973,28.0,0.0,1.0,0.146949306130409,2.04679989814758,11.8500003814697,1.0,1.36961185932159,0.0,21.2403746097815,0.0,1.6135162115097,9.42768595041322,1.0,5.0,2.05933499336243,4.85492674518816,1.0,2231.0,2.18212008476257,18.0,0.0,5.80735492706299,0.0,4.18939018249512,1645.06005859375,2.0,0.362719535827637,27.5016899108887,320.325836181641,150.0,0.0,-675.508422851562,2.54863405227661,10.7705097198486,2.28453755378723,18.0,0.0,217.172760009766,0.0,1.67667174339294,-37.0603561401367,16.0,1.0,1.0,0.0,-0.310031056404114,0.0,67.870002746582,4.81622886657715,447.941528320312,13.0,0.16666667163372,944.62646484375,0.0,0.0,1.0,31.095272064209,0.0,1.0,0.0,0.0,19.5622673034668,45.0,0.0680413842201233,13.5594987869263,5.0,21.2403755187988,0.578977882862091,1.5570023059845,0.0904996395111084,0.0,0.0,12.3368816375732,9.42768573760986,0.822353780269623,31.0,10.6761751174927,4.85492658615112,0.161290322580645,0.0,0.0,0.0,0.0,8.74736404418945,246.095901489258,0.0566147901117802,0.0,0.0,6.94765663146973,-518.971069335938,26.7457256317139,31.0,1.0,0.460550367832184,-28.4722633361816,0.0,31.8178520202637,4.18646287918091,33.8510971069336,3.05641078948975,5.04940223693848,50.0887145996094,0.0,8.18496227264404,23.4557933807373,52.2511749267578,122.554244995117,0.0,11.3574256896973,4.6379,31.0,44.5907783508301,1784.80627441406,15.1631107330322,0.0,150.0,2101.46508789062,0.0,1.0,2972.5234375,8.78829956054688,56.1302757263184,0.0,2.48889303207397,2934.44580078125,46.0,3.22000002861023,6.45910167694092,1.0,0.0,2515.52734375,4.48398685455322,0.590445935726166,0.522675752639771,2.94642210006714,0.25,3.57736825942993,-0.346078157424927,1.0,1.88280165195465,0.934275984764099,645.713134765625,2.49804949760437,0.0550541058182716,2.0,0.90139901638031,-0.00748017523437738,0.159520298242569,0.5,0.0,0.042696014046669,127.615692138672,0.0,0.539776146411896,0.0,0.38638573884964,0.0,1620.13488769531,15.0,0.0,68.155632019043,3.21099996566772,0.0228217728435993,0.416945785284042,740.0,0.156205251812935,-0.879262149333954,0.0,0.142841443419456,-0.0482388809323311,0.0,1.98792779445648,4.0,0.171961560845375,0.117851130664349,6.0,0.690704941749573,0.0,0.0,6.0,0.840479731559753,0.0,0.126966953277588,5.0,2.0,0.58305424451828,0.389664173126221,1.22955429553986,0.0,1.0,0.0404745452105999,98.7748947143555,0.0,67.87,1.0,0.0,0.0,344.138854980469,725.725708007812,14.0,23.8894824981689,0.0,0.0,0.0,0.0,16.7580299377441,17.7196140289307,0.82171767950058,0.0,2.79049205780029,0.805785894393921,0.0510310381650925,0.0,116.319297790527,0.164198160171509,17.0,1.0,0.0,0.0263272952288389,15.9979410171509,0.0,0.794776737689972,0.0,101.4819
-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%2C1-2H3,12.0,446.655987739563,31.0,1.0,2.0,0.122467845678329,1.70640003681183,,0.0,1.39119386672974,3.0,27.24609375,0.0,1.52536106109619,11.9234404536862,2.0,4.0,1.61464357376099,7.77520661157025,4.0,2848.0,1.80683732032776,12.0,0.0,5.95419645309448,0.0,2.91180086135864,1279.11999511719,4.0,,20.439359664917,416.945831298828,156.0,0.200000002980232,-1068.59582519531,0.917276978492737,,1.90837526321411,12.0,0.0,284.638427734375,0.0,3.19724225997925,-59.8300971984863,15.0,0.0,0.161164596676826,0.0,,0.0,95.9700012207031,,353.590728759766,19.0,0.608220219612122,906.22216796875,1.0,0.0,2.0,16.7117767333984,0.0,1.0,0.0,3.0,23.3445701599121,49.0,0.0,14.4337778091431,10.0,27.24609375,0.136082768440247,1.73368144035339,0.377305686473846,10.0,0.0,14.0560998916626,11.9234399795532,0.276854544878006,32.0,10.3331909179688,7.77520656585693,0.3125,0.0,1.0,4.0,0.0,7.70789813995361,321.272003173828,0.0848207250237465,0.0,0.0,6.11639213562012,-823.39208984375,29.3471050262451,32.0,0.0,0.332702904939651,-46.1012763977051,0.0,49.0001564025879,4.14371347427368,39.6269454956055,2.80470061302185,6.20348310470581,63.1279373168945,1.0,7.84810161590576,10.9937925338745,66.6871337890625,73.5829162597656,0.0,10.9435710906982,5.6909,32.0,62.3091430664062,1591.83251953125,16.8212966918945,0.0,156.0,1843.15112304688,0.0,0.0,2533.02392578125,9.02097034454346,54.006893157959,0.0,7.71188640594482,2661.71948242188,46.0,2.23000001907349,6.38787317276001,0.0,0.0,2440.25073242188,4.08555507659912,1.03656268119812,0.568777859210968,2.47410488128662,1.19526600837708,9.6194190979004,-0.5497105717659,0.875,1.63108313083649,2.51648926734924,696.953674316406,1.7189462184906,0.0704896375536919,2.0,0.844091057777405,0.194837480783463,0.0954956784844398,0.466666668653488,0.0,-0.683186411857605,-63.3550987243652,0.0,0.421808898448944,1.0,0.489713132381439,0.0,1974.81799316406,14.0,0.0,76.5418701171875,5.99100017547607,0.0,0.541111052036285,724.0,0.0481125228106976,-1.3868203163147,0.0,0.0817336365580559,-0.0776473134756088,0.0,3.42946171760559,6.0,0.16260176897049,0.288675129413605,7.0,1.0053938627243,0.0,0.0,5.0,0.904504299163818,0.0,0.144337564706802,10.0,3.0,0.458888977766037,0.153405204415321,1.17609238624573,0.0,0.0,0.0216884929686785,117.212562561035,0.0,107.65,0.0,0.0,0.0,272.45458984375,698.27734375,6.0,12.8770351409912,0.0,0.0,0.0,0.0,4.53731298446655,16.348331451416,0.889720618724823,0.0,1.54431998729706,0.0,0.0134987309575081,0.0,48.3504981994629,0.135352298617363,10.0,0.0,0.0,0.00449957698583603,,0.0,0.587892174720764,1.0,103.3025
-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%2C1-4H3,0.0,311.21199798584,19.0,3.0,0.0,0.166259571909904,1.96410000324249,11.9962491989136,0.0,1.22758853435516,4.0,19.0,0.0,4.71259880065918,9.8336483931947,2.0,6.0,5.73584890365601,7.3728,4.0,738.0,5.20302581787109,0.0,0.0,5.24792766571045,0.0,3.85768890380859,1027.08996582031,2.0,0.275514662265778,18.3738994598389,156.101577758789,82.0,0.793700516223907,-304.838317871094,0.681823313236237,11.6161298751831,2.58456468582153,0.0,0.0,184.996383666992,0.0,2.60027813911438,-28.5791568756104,9.0,0.0,0.0,1.0,-0.355016529560089,0.0,138.259994506836,4.69878768920898,556.152648925781,4.0,1.31556057929993,1086.06616210938,0.0,0.0,4.0,23.6461086273193,0.0,0.0,0.0,0.0,14.8889055252075,25.0,0.0,8.91836261749268,11.0,19.0,0.0,1.0574723482132,0.378850638866425,19.0,0.0,7.3774790763855,9.83364868164062,0.0,18.0,5.4974422454834,7.37279987335205,0.611111111111111,0.0,0.0,0.0,0.0,3.507000207901,111.184005737305,0.0575529597699642,0.0,1.0,2.22840571403503,-217.122375488281,36.6909332275391,18.0,0.0,0.390165746212006,-20.3556270599365,0.0,41.552734375,1.44038736820221,38.9669189453125,0.83536410331726,3.07915759086609,51.7453994750977,1.0,3.79847741127014,10.3554639816284,46.610107421875,101.337684631348,0.0,4.12832593917847,2.7724,18.0,44.8924179077148,1081.07934570312,13.9392910003662,0.0,82.0,1187.5966796875,0.0,0.0,1486.51208496094,9.76392078399658,44.5110664367676,0.0,6.96096324920654,1519.185546875,38.0,1.57000005245209,9.78234958648682,0.0,0.0,1433.15270996094,7.77814102172852,0.866661727428436,0.449115425348282,4.95241498947144,0.200000002980232,1.65096366405487,-0.566419005393982,0.800000011920929,3.24008440971375,1.92224907875061,610.916564941406,0.0,0.359758257865906,2.0,1.84157657623291,-0.214574784040451,0.142277404665947,0.444444447755814,0.0,-0.477301210165024,400.051086425781,0.0,0.96600329875946,0.0,0.388307362794876,0.0,1390.90441894531,8.0,0.0,52.2252655029297,2.00699996948242,0.0,0.21916551887989,251.0,0.0,-0.427990853786469,0.0,0.0,-0.0401249378919601,0.0,1.61782073974609,0.0,0.140999615192413,0.176776692271233,8.0,0.117851130664349,0.0,0.0,8.0,0.857722580432892,0.0,0.0,11.0,4.0,0.780834496021271,0.172697305679321,1.52482926845551,1.0,0.0,0.0331989713013172,90.3956451416016,0.0,138.26,0.0,0.0,1.0,396.122100830078,773.555236816406,0.0,16.842041015625,0.0,0.0,0.0,0.0,0.685006737709045,3.79021191596985,2.54792833328247,0.0,0.0,0.0,0.335410207509995,0.0,77.2726974487305,0.0416666679084301,0.0,0.0,0.0,0.0,31.9730739593506,0.0,0.722443997859955,2.0,77.791
-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%2C1-2H3,12.0,510.702986717224,36.0,2.0,0.0,,2.5239999294281,11.9961414337158,3.0,,0.0,28.9940828402367,0.0,2.29267644882202,11.6230968112611,1.0,9.0,3.31564044952393,6.11248197404262,0.0,4014.0,3.93529915809631,12.0,0.0,6.16992521286011,0.0,6.37057590484619,1876.14001464844,3.0,0.523297190666199,,,196.0,0.090909093618393,,,11.3349809646606,2.50188446044922,12.0,0.0,,0.0,2.99214935302734,,16.0,1.15470051765442,0.539404451847076,0.0,-0.347491890192032,0.0,,2.9291844367981,,22.0,0.851422488689423,,1.0,0.090909093618393,2.0,,0.0,2.0,0.0,3.0,26.2503471374512,65.0,0.0680413842201233,16.9853496551514,9.0,28.994083404541,0.442034065723419,,,7.0,0.0,16.5972805023193,11.6230964660645,0.912098109722137,39.0,13.3205003738403,6.11248207092285,0.230769230769231,0.0,0.0,4.0,0.0,11.2864789962769,,,0.0,0.0,9.2979793548584,,37.1115188598633,39.0,2.0,,,0.0,54.7201347351074,6.85424518585205,47.707202911377,5.41897201538086,7.37378025054932,78.8950500488281,0.0,12.8745861053467,,81.6365661621094,,0.0,18.3011455535889,3.4668,39.0,87.1247100830078,2296.22534179688,19.422830581665,0.0,196.0,2801.42553710938,0.0,1.0,4218.4833984375,10.5228281021118,62.8204803466797,0.0,,4579.76904296875,53.0,2.33999991416931,7.98457717895508,0.0,0.0,4301.78857421875,5.64628505706787,1.50276494026184,,4.06683444976807,0.474957138299942,8.31306457519531,-1.14837682247162,1.0,2.83736801147461,2.31107211112976,,3.70685505867004,0.592566967010498,4.0,1.75611245632172,-0.322976619005203,,0.5,0.0,0.309784680604935,,0.0,1.09714543819427,0.0,,0.0,,15.0,0.0,,5.29500007629395,0.0441941730678082,,942.0,0.177202343940735,,0.0,0.289937257766724,,0.0,4.07515811920166,5.0,,0.436886727809906,10.0,0.834531307220459,0.0,0.0,10.0,,0.0,0.0929462537169456,9.0,4.0,,,,1.0,0.0,,,0.0,106.97,0.0,0.0,0.0,,,7.0,,0.0,1.0,0.0,0.0,7.47904920578003,19.9385013580322,1.20629966259003,0.5,3.47729253768921,,0.0471060611307621,0.0,67.4766006469727,0.179244458675385,1.0,0.0,0.0,0.0140827810391784,34.9688529968262,0.0,,11.0,112.6074
-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%29,12.0,378.26099395752,27.0,0.0,1.0,0.123610183596611,-0.924499988555908,11.9961862564087,0.0,1.52789127826691,0.0,23.280612244898,0.0,1.61584210395813,10.15625,2.0,10.0,2.03703379631042,5.9904,1.0,1884.0,2.33739638328552,12.0,0.0,5.75488758087158,0.0,0.854700267314911,1323.11999511719,3.0,0.294620007276535,21.3801975250244,255.409133911133,136.0,0.777872085571289,-691.231811523438,2.122727394104,12.2635765075684,2.0413646697998,12.0,1.98270320892334,263.180419921875,0.0,5.78296089172363,-47.2057609558105,13.0,1.68179285526276,0.0,0.0,-0.347641468048096,0.0,149.059997558594,4.75804424285889,471.024719238281,23.0,0.090909093618393,1274.76745605469,0.0,0.0,4.0,27.8027191162109,0.0,0.0,0.0,0.0,20.1898708343506,44.0,0.0,12.6899080276489,7.0,23.2806129455566,0.151374712586403,1.97566795349121,0.216415449976921,8.0,0.0,11.8160743713379,10.15625,0.245216801762581,28.0,9.34150123596191,5.9903998374939,0.25,0.0,0.0,0.0,0.0,7.31070518493652,185.537841796875,0.0924064442515373,0.0,0.0,5.62176132202148,-502.134155273438,37.1105194091797,28.0,1.0,0.441578716039658,-34.291862487793,3.0,39.5745086669922,3.29891395568848,40.5504531860352,1.94333922863007,5.23882532119751,53.8659400939941,0.0,8.22649955749512,14.7775239944458,61.153377532959,107.793792724609,0.0,11.8183107376099,1.7951,28.0,66.054069519043,1797.48583984375,15.4010343551636,0.0,136.0,2083.26831054688,0.0,1.0,2938.35815429688,8.21883106231689,50.9474792480469,0.0,4.62700510025024,3087.08203125,44.0,1.78999996185303,5.96617937088013,1.0,0.0,2934.80493164062,4.00885057449341,0.9834765791893,0.573177874088287,2.58945727348328,1.42381393909454,5.50270652770996,-0.835586965084076,0.857142865657806,1.67014670372009,1.35477125644684,618.640075683594,0.0,0.859729170799255,2.0,0.798663198947906,-0.780903875827789,0.148387625813484,0.461538463830948,0.0,0.325235694646835,215.615585327148,0.0,0.402688026428223,0.0,0.513134717941284,0.0,1965.99926757812,12.0,0.0,75.0084838867188,-0.159999996423721,0.0,0.351593106985092,559.0,0.0389581173658371,-0.951541244983673,0.0,0.0587199702858925,-0.0649828761816025,0.0,2.62773132324219,5.0,0.10874131321907,0.20412415266037,11.0,0.661163151264191,0.0,1.0,11.0,0.851612389087677,1.0,0.0833333358168602,7.0,2.0,0.648406863212585,0.26838356256485,1.75482940673828,0.0,1.0,0.0382728837430477,106.712585449219,1.0,152.55,1.0,0.0,0.0,342.168304443359,926.034240722656,4.0,20.1968364715576,0.0,1.0,2.0,0.0,3.96540641784668,6.484206199646,0.876264572143555,0.0,0.0,0.0170988384634256,0.0323152802884579,0.0,96.6369018554688,0.159439206123352,5.0,0.0,0.0,0.00932861771434546,31.9720726013184,1.0,0.696690320968628,0.0,94.5943
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,6.0,197.579995155334,14.0,1.0,0.0,0.27266526222229,0.916499972343445,11.8500003814697,0.0,1.40097486972809,3.0,12.0714285714286,0.0,0.842932224273682,5.77777777777778,1.0,2.0,1.24959719181061,3.27272727272727,3.0,296.0,1.35759699344635,6.0,0.0,4.80735492706299,0.0,0.839972257614136,602.030029296875,1.0,0.22808176279068,9.25741958618164,201.017028808594,64.0,0.5,-204.970550537109,9.28717613220215,10.4584436416626,2.60297131538391,6.0,0.0,46.4354400634766,0.0,2.88449907302856,-25.5577526092529,7.0,0.0,0.0,0.0,-0.278086930513382,0.0,20.3099994659424,5.30953884124756,263.40576171875,9.0,0.0,268.586303710938,1.0,0.0,2.0,12.4153079986572,0.0,0.0,0.0,0.0,10.5520420074463,19.0,0.0,6.66390228271484,4.0,12.0714282989502,0.102062076330185,1.34384918212891,0.202601879835129,8.0,0.0,5.60498952865601,5.77777767181396,0.0589255653321743,14.0,4.26497745513916,3.27272725105286,0.285714285714286,0.0,0.0,1.0,0.0,3.45724487304688,93.3568878173828,0.1451645642519,0.0,0.0,2.22925329208374,-95.1929931640625,18.6628971099854,14.0,1.0,0.400807201862335,-11.8696022033691,0.0,22.8472099304199,0.95085734128952,16.7823848724365,0.589024305343628,1.88995587825775,21.6682224273682,1.0,3.36791276931763,6.03799962997437,25.370813369751,34.8154907226562,0.0,3.96710610389709,2.6668,14.0,24.3980274200439,850.168762207031,9.16056346893311,0.0,64.0,938.564208984375,0.0,0.0,1197.02795410156,5.13025808334351,32.7771034240723,0.0,1.87557053565979,1200.06713867188,28.0,2.33999991416931,3.59393000602722,0.0,0.0,1026.28942871094,2.16240191459656,0.251544624567032,0.527489185333252,1.51186549663544,0.0,1.5,-0.114660739898682,0.75,0.900659799575806,0.0,429.607299804688,0.0,-0.0649284422397614,1.0,0.289362192153931,0.0821291282773018,0.0749650746583939,0.428571432828903,0.0,-0.018947271630168,62.3887252807617,0.0,0.150499880313873,0.0,0.472678422927856,0.0,473.556884765625,6.0,0.0,37.9730606079102,1.86800003051758,0.0,0.432831972837448,149.0,0.0320750139653683,-0.441344738006592,0.0,0.0143443830311298,-0.0550312176346779,0.0,0.846813380718231,1.0,0.223621264100075,0.0,2.0,0.245234087109566,0.0,0.0,2.0,0.925034940242767,0.0,0.0,4.0,0.0,0.567168056964874,0.239175170660019,0.578322887420654,0.0,0.0,0.0267327707260847,21.9593391418457,0.0,20.31,0.0,0.0,0.0,122.331634521484,124.737609863281,5.0,5.76595211029053,0.0,0.0,0.0,0.0,6.40992593765259,6.68071794509888,0.461833924055099,0.0,0.0,0.168782100081444,0.0,0.0,63.097900390625,0.104700192809105,6.0,0.0,0.0,0.0,34.9688529968262,0.0,0.769048452377319,1.0,59.784
-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%29,6.0,191.548995018005,13.0,1.0,1.0,0.276756376028061,1.17599999904633,11.9886016845703,0.0,1.37083876132965,2.0,11.0769230769231,0.0,0.613013684749603,5.0242214532872,1.0,2.0,0.746724545955658,3.7037037037037,2.0,266.0,0.744565606117249,6.0,0.0,4.70043992996216,0.0,1.38297605514526,328.040008544922,1.0,0.356661438941956,7.7654128074646,212.431411743164,60.0,0.0,-257.078338623047,3.21573662757874,8.74625778198242,1.27788615226746,6.0,0.0,30.3415374755859,0.0,1.70914804935455,-38.8473205566406,8.0,0.0,0.0,0.0,-0.335414826869965,0.0,46.5299987792969,3.63577699661255,172.928375244141,7.0,0.0,209.272918701172,1.0,0.0,1.0,10.7519302368164,0.0,0.0,0.0,0.0,9.8449354171753,15.0,0.0,6.09222412109375,3.0,11.0769233703613,0.0680413842201233,0.542257070541382,0.339914411306381,5.0,0.0,5.62678480148315,5.02422142028809,0.184195280075073,13.0,3.72395634651184,3.70370364189148,0.230769230769231,0.0,0.0,1.0,0.0,2.70435452461243,81.8625259399414,0.0698297843337059,0.0,0.0,2.00735235214233,-99.0676574707031,13.1328630447388,13.0,0.0,0.383721798658371,-14.9701948165894,0.0,23.0361614227295,1.305624127388,16.2801055908203,0.440141081809998,1.64910209178925,23.3384037017822,0.0,2.01554727554321,4.58358001708984,21.4486885070801,102.553977966309,0.0,2.54828882217407,0.7771,13.0,15.8997507095337,647.093994140625,7.83676099777222,0.0,60.0,709.633483886719,0.0,0.0,898.19140625,4.07906436920166,26.4271373748779,1.0,2.63957595825195,783.669677734375,22.0,2.00999999046326,3.02866840362549,1.0,0.0,507.055877685547,1.7232232093811,0.397545427083969,0.490194201469421,1.14091062545776,0.5,2.18224716186523,-0.165969803929329,1.0,0.62962019443512,0.666666686534882,282.805816650391,0.0,-0.149943381547928,1.0,0.338086396455765,0.153265193104744,0.2661252617836,0.5,0.0,-0.0542883723974228,-39.5030326843262,0.0,0.0813190042972565,0.0,0.496922791004181,0.0,466.351257324219,7.0,0.0,49.599250793457,1.19599997997284,0.0,0.551254749298096,155.0,0.0240562614053488,-0.667112529277802,0.0,0.0611544251441956,-0.100807920098305,0.0,1.09929239749908,3.0,0.235899418592453,0.0,2.0,0.117851130664349,0.0,0.0,3.0,0.7338747382164,0.0,0.0,3.0,1.0,0.448745250701904,0.192691847681999,0.543058514595032,0.0,0.0,0.0279010180383921,16.0155143737793,0.0,49.36,1.0,0.0,0.0,66.6396408081055,80.6453628540039,3.0,4.14336156845093,0.0,0.0,0.0,0.0,2.33481526374817,7.61591911315918,0.4567950963974,0.0,0.0,1.29085695743561,0.0,0.0,52.6820983886719,0.0340206921100616,5.0,0.0,0.0,0.0,34.9688529968262,1.0,0.791705548763275,0.0,47.3775
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,5.0,162.083996772766,12.0,3.0,0.0,0.315897226333618,-0.419200003147125,11.9989995956421,0.0,1.41892862319946,2.0,10.0833333333333,0.0,0.610594511032104,4.296875,0.0,3.0,0.77232825756073,2.25,6.0,193.0,0.638434052467346,0.0,0.0,4.58496236801147,0.0,0.175728633999825,493.059997558594,2.0,0.239154517650604,6.98660278320312,125.06127166748,56.0,0.0,-156.142807006836,10.6067485809326,8.34988117218018,0.908560276031494,0.0,0.0,29.1233100891113,0.0,1.15470051765442,-26.3033905029297,6.0,0.81649661064148,0.0,0.0,-0.394438713788986,0.0,83.870002746582,3.4881227016449,264.371368408203,2.0,0.0,330.075714111328,0.0,0.0,1.0,17.7750358581543,0.0,0.0,0.0,0.0,9.13782787322998,15.0,0.096225045621395,5.66390228271484,3.0,10.0833330154419,0.219821989536285,0.853851854801178,0.362298965454102,3.0,0.0,4.91503524780273,4.296875,0.322104275226593,12.0,3.71449995040894,2.25,0.25,0.0,1.0,0.0,0.0,2.96512889862061,48.7029418945312,0.122212737798691,0.0,0.0,1.96538686752319,-60.8071060180664,18.1076908111572,12.0,1.0,0.40062490105629,-10.2433986663818,0.0,15.4033708572388,0.977339208126068,14.4361352920532,0.250682771205902,1.94407677650452,19.4878330230713,2.0,2.91585254669189,3.60151195526123,18.183126449585,70.6454086303711,0.0,3.52169752120972,0.6152,12.0,16.5980396270752,459.26708984375,6.59691476821899,0.0,56.0,516.851135253906,0.0,1.0,682.207336425781,3.43890500068665,24.9343090057373,0.0,2.53123903274536,559.824462890625,25.0,1.46000003814697,2.29596590995789,2.0,0.0,384.848175048828,1.54469537734985,0.329452127218246,0.507659733295441,0.978368282318115,0.721124768257141,0.5,-0.152269244194031,1.0,0.458048462867737,0.0,318.787231445312,0.0,-0.0802217423915863,0.0,0.147138029336929,0.165720090270042,0.18140597641468,0.5,0.0,-0.0880926698446274,139.310104370117,0.0,0.0412522330880165,1.0,0.510644018650055,0.0,486.218505859375,5.0,0.0,44.078426361084,0.017000000923872,0.0288675129413605,0.321137100458145,109.0,0.0621898733079433,-0.400949448347092,0.0,0.0674257501959801,-0.0675428509712219,0.0,0.84120112657547,0.0,0.168025285005569,0.0,4.0,0.287863373756409,0.0,1.0,3.0,0.818594038486481,0.0,0.0,3.0,0.0,0.678862869739532,0.136616215109825,0.847580969333649,0.0,1.0,0.0456434115767479,14.3527488708496,0.0,83.87,1.0,0.0,0.0,102.95484161377,128.542251586914,0.0,6.92217874526978,0.0,0.0,0.0,0.0,1.31037068367004,2.94168281555176,0.274059772491455,0.5,0.0,4.51623201370239,0.0,0.0,23.6714992523193,0.0653902590274811,0.0,1.0,0.0,0.0,16.0169334411621,1.0,0.833278834819794,0.0,42.8718
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,12.0,158.138996124268,13.0,0.0,0.0,0.323671162128448,1.49279999732971,11.8500003814697,0.0,1.54928517341614,0.0,9.55102040816327,0.0,0.27578341960907,5.0242214532872,0.0,1.0,0.359116762876511,3.0,0.0,264.0,0.364411175251007,12.0,0.0,4.70043992996216,0.0,2.2284517288208,469.010009765625,,0.0982943549752235,10.4574117660522,150.376129150391,62.0,0.0,-120.226112365723,2.90753531455994,8.9124870300293,0.0,12.0,0.0,39.0207366943359,0.0,0.0,-10.1660985946655,8.0,0.0,0.0,,-0.258825659751892,0.0,12.0299997329712,6.57588672637939,269.076690673828,13.0,0.0,215.127532958984,,0.0,0.0,17.4237747192383,0.0,0.0,0.0,,8.93287467956543,14.0,0.0,6.44948959350586,2.0,9.55102062225342,0.20412415266037,0.575999677181244,0.171608358621597,0.0,0.0,5.24377393722534,5.02422142028809,0.144337564706802,14.0,4.11615657806396,3.0,0.142857142857143,,,0.0,0.0,3.31708836555481,63.0756912231445,0.055080521851778,0.0,,2.63299322128296,-50.4291839599609,12.6852769851685,14.0,0.0,0.441189110279083,-4.26419878005981,0.0,13.3599882125854,1.23148417472839,14.3323707580566,0.833333313465118,0.813052535057068,17.6647415161133,0.0,1.27903914451599,8.08683300018311,14.664740562439,8.98299121856689,,1.57908487319946,3.4302,14.0,10.3323707580566,739.75537109375,7.27350282669067,0.0,62.0,814.43408203125,0.0,0.0,995.543273925781,4.32136726379395,29.554723739624,0.0,1.79457926750183,833.965148925781,24.0,2.67000007629395,2.85705089569092,1.0,0.0,588.9658203125,1.83625328540802,0.0349450334906578,0.5667325258255,1.20963907241821,0.0,0.5,-0.0157572962343693,1.0,0.78468644618988,0.0,410.469818115234,0.0,-0.00495727034285665,0.0,0.286372244358063,0.00224458891898394,0.0214159768074751,0.5,0.0,0.000875008758157492,118.700561523438,0.0,0.160375073552132,0.0,0.541363537311554,0.0,335.353637695312,7.0,0.0,27.5898723602295,1.89400005340576,0.0,0.358505457639694,174.0,0.0641500279307365,-0.286626070737839,,0.0320750139653683,-0.0242365729063749,,0.40824830532074,2.0,0.16748870909214,0.0,1.0,0.0,0.0,0.0,0.0,0.978584051132202,0.0,0.0,2.0,,0.641494512557983,0.329983353614807,0.512876570224762,0.0,1.0,0.0415392965078354,20.2041511535645,,12.03,1.0,0.0,,112.864974975586,90.2358474731445,10.0,7.3084511756897,,0.0,0.0,,13.9952611923218,8.07939052581787,0.16666667163372,0.0,0.0,2.13048624992371,0.0,0.0,63.867000579834,0.0,12.0,1.0,0.0,0.0,14.003080368042,,0.838659644126892,0.0,56.1667
-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%2C1-2H3,12.0,297.170991897583,22.0,0.0,2.0,0.2040825933218,1.15470004081726,11.9883451461792,2.0,1.19763028621674,3.0,18.3402646502836,0.0,1.84633195400238,7.26643598615917,2.0,3.0,2.38298010826111,4.52111838191553,2.0,1064.0,2.44432497024536,12.0,0.0,5.45943164825439,0.0,1.33333206176758,982.070007324219,0.0,0.527591347694397,13.0922145843506,260.834838867188,114.0,0.5,-485.3544921875,3.22568249702454,11.8075685501099,3.09901428222656,12.0,0.5,95.4924240112305,0.0,2.95115184783936,-41.677490234375,11.0,0.0,1.0,0.0,-0.379818111658096,0.0,,2.939124584198,286.465209960938,7.0,0.0,533.046813964844,0.0,0.16666667163372,2.0,17.5498504638672,0.0,2.0,0.0,3.0,16.3804683685303,35.0,0.0,10.2320175170898,5.0,18.3402652740479,0.185395404696465,1.40629076957703,0.248200699687004,5.0,0.0,10.3380937576294,7.2664361000061,0.151623263955116,23.0,7.35629510879517,4.5211181640625,0.217391304347826,0.0,0.0,3.0,0.0,5.85534620285034,142.754913330078,0.107414275407791,0.0,0.0,4.32631683349609,-265.634552001953,24.5631046295166,23.0,0.0,0.453987419605255,-22.8100929260254,2.0,28.7750473022461,2.51549935340881,26.4063720703125,1.97535037994385,4.7294659614563,44.1802024841309,1.0,7.45267724990845,8.43642711639404,40.0668334960938,92.1270904541016,0.0,9.36271095275879,3.2671,23.0,41.258659362793,1252.76318359375,12.0025844573975,0.0,114.0,1471.69982910156,0.0,1.0,2098.84814453125,6.57369041442871,41.876895904541,0.0,3.2494969367981,2240.36352539062,37.0,2.33999991416931,5.12041521072388,1.0,0.0,1944.37084960938,3.36422657966614,0.653690218925476,0.414275199174881,2.23994755744934,0.0,2.06597971916199,-0.525439500808716,0.833333313465118,1.30102252960205,0.16666667163372,455.172943115234,3.10140132904053,0.308598518371582,0.0,0.637437582015991,-0.154609903693199,0.168330132961273,0.454545468091965,0.0,0.0988806784152985,25.6303730010986,2.0,0.396878212690353,0.0,0.329367607831955,0.0,1018.40130615234,10.0,0.0,59.2273406982422,1.23099994659424,0.0,0.476584702730179,385.0,0.0470227859914303,-0.886816143989563,0.0,0.0348516218364239,-0.076151080429554,0.0,2.93835973739624,3.0,0.28351229429245,0.449778437614441,4.0,0.859116733074188,0.0,1.0,4.0,0.831669867038727,0.0,0.19245009124279,5.0,1.0,0.523415267467499,0.233288764953613,0.973957180976868,0.0,1.0,0.0320662334561348,43.8479537963867,0.0,55.24,1.0,0.0,0.0,156.782424926758,291.736541748047,7.0,9.60503482818604,0.0,0.0,0.0,0.0,6.34884834289551,10.6419916152954,0.895032346248627,0.0,3.92956805229187,0.0,0.0432965308427811,0.0,79.899299621582,0.329681694507599,5.0,0.0,0.0,0.0537914335727692,19.0004119873047,1.0,0.705787122249603,0.0,72.9938
-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%2C1-2H3,12.0,446.655987739563,31.0,1.0,2.0,0.122495017945766,1.70640003681183,,0.0,1.48115980625153,3.0,27.24609375,0.0,1.51725947856903,11.9234404536862,2.0,4.0,1.67334222793579,7.77520661157025,4.0,2924.0,1.86251759529114,12.0,0.0,5.95419645309448,0.0,2.91180086135864,1279.11999511719,4.0,,21.7915096282959,423.451599121094,156.0,0.200000002980232,-1085.02868652344,1.12679159641266,,1.93160939216614,12.0,0.0,239.468048095703,0.0,3.16729068756104,-60.4481964111328,16.0,0.0,0.149071201682091,0.0,,0.0,95.9700012207031,,357.090026855469,19.0,0.608220219612122,914.987487792969,1.0,0.0,2.0,17.1997032165527,0.0,1.0,0.0,3.0,23.3445701599121,49.0,0.0,14.4337778091431,10.0,27.24609375,0.136082768440247,0.885729372501373,0.392020344734192,10.0,0.0,14.0560998916626,11.9234399795532,0.276854544878006,32.0,10.3176755905151,7.77520656585693,0.3125,0.0,1.0,4.0,0.0,7.77300024032593,330.521575927734,0.0406456179916859,0.0,0.0,6.14559459686279,-846.909973144531,29.3471050262451,32.0,0.0,0.35334450006485,-47.1823310852051,0.0,49.0001564025879,3.8761990070343,39.6269454956055,2.85740089416504,6.19452524185181,63.1279373168945,1.0,7.90492391586304,12.3630647659302,66.6871337890625,74.8104782104492,0.0,11.1113996505737,5.6909,32.0,63.9287872314453,1589.17639160156,16.8212966918945,0.0,156.0,1839.18078613281,0.0,0.0,2525.96899414062,9.02097034454346,54.006893157959,0.0,8.54271507263184,2651.53637695312,46.0,2.23000001907349,6.38787317276001,0.0,0.0,2416.46362304688,4.06935214996338,1.03641247749329,0.63432914018631,2.53913331031799,1.19526600837708,9.3962516784668,-0.550332844257355,1.0,1.62229692935944,2.51648926734924,705.731140136719,1.5843665599823,0.0694577023386955,2.0,0.777594983577728,0.209552764892578,0.0958443135023117,0.5,0.0,-0.626372039318085,-66.361572265625,0.0,0.443226933479309,1.0,0.493486195802689,0.0,2000.01611328125,15.0,0.0,77.6478958129883,5.99100017547607,0.0,0.542509973049164,762.0,0.0481125228106976,-1.39009714126587,0.0,0.0817336365580559,-0.0774439126253128,0.0,3.42946171760559,6.0,0.162629261612892,0.288675129413605,7.0,1.0053938627243,0.0,0.0,5.0,0.904155671596527,0.0,0.144337564706802,10.0,3.0,0.457490056753159,0.175500527024269,1.1722469329834,0.0,0.0,0.022035600617528,124.131004333496,0.0,107.65,0.0,0.0,0.0,278.723602294922,714.185791015625,6.0,13.4250831604004,0.0,0.0,0.0,0.0,4.66856145858765,16.4123420715332,0.889720618724823,0.0,1.43458831310272,0.0,0.0134987309575081,0.0,48.3504981994629,0.135352298617363,10.0,0.0,0.0,0.00449957698583603,,0.0,0.55581122636795,1.0,103.3025
-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%29,6.0,275.629993438721,20.0,4.0,2.0,0.21163721382618,-0.0895000025629997,11.9985160827637,0.0,1.37313032150269,2.0,18.05,0.0,1.15082085132599,9.10650887573964,2.0,4.0,1.68115019798279,5.05785123966942,4.0,777.0,2.12728905677795,6.0,0.0,5.32192802429199,0.0,0.00801024958491325,1301.05004882812,1.0,0.229480162262917,12.754340171814,181.801086425781,92.0,0.412740916013718,-299.309936523438,5.48474073410034,11.6213827133179,4.80700492858887,6.0,0.0,126.217987060547,0.0,3.88363003730774,-27.6821193695068,8.0,0.5,0.0,0.0,-0.348503530025482,0.0,52.9000015258789,4.76233863830566,406.361419677734,9.0,0.0,669.016906738281,1.0,0.0,3.0,20.4088706970215,0.0,0.0,0.0,0.0,15.1209554672241,30.0,0.0,9.54444217681885,7.0,18.0499992370605,0.0680413842201233,2.60131573677063,0.298891425132751,10.0,0.0,7.86549377441406,9.1065092086792,0.135508760809898,20.0,6.23383712768555,5.05785131454468,0.35,0.0,0.0,1.0,0.0,4.74863576889038,106.928581237793,0.203955352306366,0.0,0.0,3.86135578155518,-176.042877197266,27.635347366333,20.0,1.0,0.428845643997192,-16.2815837860107,0.0,29.98166847229,2.59209585189819,23.4468479156494,1.44309151172638,2.72371745109558,30.7475833892822,0.0,4.30002307891846,6.34086132049561,37.5338325500488,67.6040649414062,0.0,6.31482791900635,3.3171,20.0,38.8378868103027,1321.29565429688,12.944260597229,0.0,92.0,1494.05212402344,0.0,0.0,1992.24499511719,7.25168132781982,46.3866539001465,0.0,3.81216287612915,2230.36181640625,41.0,2.55999994277954,4.7013840675354,1.0,0.0,2142.54907226562,3.31982350349426,0.409995883703232,0.449604868888855,2.22554612159729,0.16666667163372,3.83851957321167,-0.245332449674606,1.0,1.53277182579041,0.0,520.558410644531,0.0,0.0765572935342789,2.0,0.855477392673492,-0.0837278589606285,0.114941135048866,0.5,0.0,0.0726971924304962,224.560317993164,0.0,0.431746631860733,0.0,0.494679778814316,0.0,968.326843261719,7.0,0.0,48.0909881591797,2.32999992370605,0.0,0.309100091457367,250.0,0.0240562614053488,-0.508889853954315,0.0,0.0447789765894413,-0.0470654256641865,0.0,1.22447776794434,3.0,0.139324873685837,0.0,4.0,0.252697080373764,0.0,1.0,4.0,0.885058879852295,0.0,0.0,7.0,0.0,0.690899908542633,0.122864916920662,1.13746953010559,0.0,1.0,0.034699372947216,50.5836181640625,0.0,52.9,1.0,0.0,0.0,239.006546020508,393.490661621094,3.0,12.0037317276001,0.0,1.0,0.0,0.0,6.41050004959106,12.629186630249,0.503632485866547,0.0,0.0,0.0262894779443741,0.0,0.0,84.361099243164,0.088229551911354,4.0,0.0,0.0,0.0,34.9693794250488,1.0,0.759106457233429,2.0,84.0088
-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%2C1-6H3,6.0,270.225993156433,22.0,4.0,2.0,0.273504912853241,2.9186999797821,11.8999996185303,1.0,1.4489027261734,3.0,18.3402646502836,0.0,2.30519413948059,7.71349862258953,0.0,2.0,3.06555581092834,5.8641975308642,9.0,1212.0,2.87281560897827,6.0,0.0,5.45943164825439,0.0,8.51880931854248,2674.02001953125,0.0,0.149121731519699,18.1547756195068,101.726600646973,112.0,2.28930640220642,-138.417251586914,2.33673286437988,9.75278091430664,9.43001556396484,6.0,0.0,197.496673583984,0.0,6.22988271713257,-9.42186069488525,12.0,0.0,1.95061111450195,0.0,-0.37221884727478,0.0,,5.92794799804688,544.397644042969,6.0,0.0,740.750427246094,0.0,0.0,6.0,17.6552829742432,0.0,1.0,0.0,0.0,16.3280620574951,30.0,0.0,10.2362022399902,5.0,18.3402652740479,0.151374712586403,2.04397583007812,0.218001425266266,4.0,0.0,10.4437265396118,7.71349859237671,0.284787505865097,23.0,6.8190450668335,5.86419773101807,0.217391304347826,0.0,0.0,0.0,0.0,5.80455541610718,65.7280197143555,0.112586118280888,0.0,0.0,3.79928302764893,-89.4347457885742,39.9718322753906,23.0,1.0,0.39678943157196,-6.08769226074219,0.0,23.1344566345215,2.91221451759338,24.1627388000488,1.50770425796509,3.62196135520935,34.8269233703613,3.0,5.3214430809021,12.1530332565308,31.2182064056396,13.6389303207397,0.0,5.6287989616394,4.424,23.0,27.4982776641846,1496.17565917969,15.2253408432007,0.0,112.0,1686.07958984375,0.0,1.0,2265.7607421875,8.71005249023438,59.1061706542969,0.0,3.95776700973511,2097.32397460938,55.0,3.44000005722046,8.23207950592041,0.0,0.0,1786.96923828125,4.46923065185547,0.264223396778107,0.584900319576263,3.48198366165161,0.0,2.26617860794067,-0.130347147583961,1.0,2.00089740753174,0.0,632.485290527344,1.05421149730682,-0.121629260480404,0.0,1.47243213653564,0.126548826694489,0.0211088359355927,0.5,0.0,0.00228667072951794,442.671020507812,1.0,0.670631468296051,0.0,0.467212945222855,0.0,879.167724609375,11.0,0.0,27.0771427154541,4.89300012588501,0.0,0.15744124352932,437.0,0.0582068078219891,-0.214227005839348,0.0,0.11590538173914,-0.0145821189507842,0.0,2.78463673591614,2.0,0.0502289459109306,0.288675129413605,1.0,0.433012694120407,0.0,0.0,1.0,0.97889119386673,1.0,0.144337564706802,5.0,1.0,0.842558741569519,0.25205934047699,1.14645206928253,0.0,1.0,0.0273249056190252,81.0289611816406,0.0,13.67,1.0,1.0,0.0,351.748504638672,478.616821289062,4.0,11.4075059890747,0.0,0.0,0.0,0.0,8.41708183288574,12.8862371444702,2.23130679130554,0.0,1.89226973056793,0.0,0.25,0.0,98.17919921875,0.25,4.0,0.0,0.0,0.0833333358168602,15.9949197769165,0.0,0.743933439254761,3.0,93.2019
-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%29,6.0,227.593996047974,16.0,1.0,0.0,0.154014647006989,1.18340003490448,11.9530153274536,1.0,1.3049932718277,3.0,14.0625,1.0,0.906518399715424,6.07438016528926,0.0,6.0,1.14153695106506,4.81663516068053,4.0,456.0,1.02706205844879,0.0,0.0,5.0,1.0,1.40043556690216,849.070007324219,0.0,0.306596636772156,12.5400676727295,202.9072265625,76.0,0.595275402069092,-356.867340087891,0.571549355983734,9.8947925567627,1.76032793521881,0.0,4.0612621307373,72.5701675415039,0.0,2.13413596153259,-33.5024337768555,9.0,0.0,1.56827390193939,0.0,-0.43003985285759,0.0,84.2699966430664,4.4922046661377,342.589416503906,4.0,0.0,602.536315917969,1.0,0.0,3.0,17.4852962493896,0.0,1.0,0.0,0.0,12.1817979812622,20.0,0.0,7.46465682983398,3.0,14.0625,0.0680413842201233,0.915846347808838,0.237875878810883,6.0,0.0,7.05489540100098,6.07438039779663,0.164266422390938,16.0,4.63336229324341,4.81663513183594,0.1875,0.0,0.0,1.0,0.0,3.63458013534546,110.685203552246,0.0730336010456085,0.0,0.0,2.39183592796326,-194.669937133789,23.6245193481445,16.0,0.0,0.380789697170258,-18.275463104248,0.0,25.8726825714111,1.90850913524628,19.7797756195068,0.875172734260559,2.39749026298523,30.235387802124,2.0,3.52449893951416,8.6412410736084,26.4238719940186,92.009391784668,0.0,3.75694727897644,1.09278,16.0,28.9024486541748,965.335815429688,10.3901281356812,0.0,76.0,1074.71862792969,0.968096256256104,1.0,1408.24291992188,5.5685772895813,35.9554824829102,0.0,2.9829797744751,1277.3681640625,33.0,1.67999994754791,4.39143514633179,4.0,0.0,1132.23889160156,2.19350671768188,0.453916877508163,0.512208342552185,1.47768831253052,0.0,1.5,-0.367327481508255,0.800000011920929,0.838843941688538,0.0,453.487243652344,0.94494080543518,0.345910608768463,1.0,0.592630088329315,-0.34142929315567,0.168670877814293,0.444444447755814,0.0,0.174907580018044,139.682174682617,0.0,0.202830567955971,0.0,0.411995202302933,0.0,959.403625488281,8.0,0.0,50.9877281188965,0.544000029563904,0.0,0.371967881917953,214.0,0.020833333954215,-0.654206335544586,0.0,0.0433563962578773,-0.0614163875579834,0.0,1.90403020381927,0.0,0.0970291495323181,0.25,5.0,0.0,0.0,0.0,5.0,0.831329107284546,0.0,0.0,3.0,0.0,0.628032147884369,0.26681786775589,1.10456466674805,0.0,2.0,0.0320539027452469,36.4226493835449,0.0,89.75,2.0,0.0,0.0,186.881362915039,328.681518554688,0.0,9.53816986083984,0.0,1.0,0.0,0.0,0.142857149243355,1.63976919651031,1.04173386096954,0.0,0.81649661064148,0.0366172306239605,0.125,0.0,60.3378982543945,0.0,0.0,4.0,1.0,0.0,34.9688529968262,0.0,0.893857419490814,0.0,60.8114
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,255.261001586914,14.0,5.0,0.0,0.313799649477005,3.03049993515015,11.8900003433228,0.0,1.2254239320755,2.0,14.0,0.0,3.29203581809998,8.32,0.0,2.0,4.97582483291626,7.04,8.0,356.0,4.23374700546265,0.0,0.0,4.80735492706299,0.0,9.18393039703369,842.059997558594,0.0,0.218535959720612,12.0996952056885,127.758331298828,56.0,0.381571412086487,-130.94319152832,1.76052153110504,11.9415817260742,3.74262523651123,0.0,0.0,76.9330673217773,0.0,0.0,-13.7203035354614,9.0,0.0,0.0,1.0,-0.322622269392014,0.0,110.959999084473,5.27461910247803,399.228118896484,4.0,0.5,409.180358886719,0.0,0.0,3.0,11.7442026138306,0.0,0.0,0.0,0.0,10.8639612197876,15.0,0.0,6.6819806098938,9.0,14.0,0.0,1.25076270103455,0.235210984945297,14.0,0.0,5.12132024765015,8.31999969482422,0.0,13.0,3.3409903049469,7.03999996185303,0.692307692307692,0.0,0.0,0.0,0.0,2.56066012382507,67.326904296875,0.103371426463127,0.0,1.0,1.24371838569641,-69.0052871704102,33.2229347229004,13.0,0.0,0.250200182199478,-7.23041439056396,0.0,39.5826110839844,0.728553414344788,35.3139381408691,0.426776707172394,1.43566012382507,42.5378799438477,0.0,2.31066012382507,8.00295066833496,35.5415649414062,15.5690298080444,0.0,1.73299515247345,4.4208,13.0,32.2320251464844,974.154479980469,12.3679056167603,0.0,56.0,1006.76617431641,0.0,0.0,1127.88452148438,10.1785268783569,40.6830673217773,0.0,2.84598112106323,1077.31469726562,33.0,1.67999994754791,10.1363344192505,0.0,0.0,950.176452636719,7.97686815261841,0.323851048946381,0.522893488407135,6.64284229278564,0.0,0.0,-0.247291162610054,0.800000011920929,4.66457080841064,0.0,511.417419433594,0.0,0.179173097014427,0.0,3.33097386360168,-0.112907931208611,0.0295435115695,0.444444447755814,0.0,-0.0558276250958443,271.469787597656,0.0,2.44410824775696,0.0,0.452330201864243,0.0,540.12353515625,8.0,0.0,25.464506149292,4.16699981689453,0.0,0.242431908845901,180.0,0.0,-0.248475432395935,0.0,0.0,-0.0260354019701481,0.0,0.926776707172394,0.0,0.213161021471024,0.176776692271233,5.0,0.0,0.0,0.0,5.0,0.97045648097992,0.0,0.0,9.0,2.0,0.757568061351776,0.246063187718391,0.7764533162117,0.0,0.0,0.0222855880856514,36.3456878662109,0.0,110.96,0.0,0.0,2.0,210.387802124023,215.632507324219,0.0,6.18903589248657,0.0,0.0,0.0,0.0,2.70865225791931,0.0,2.19089031219482,0.0,0.0,0.234853640198708,0.335410207509995,0.0,72.6323013305664,0.0,0.0,0.0,0.0,0.0,31.9740753173828,0.0,0.867984473705292,0.0,73.22
-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%29,12.0,324.253992080688,26.0,1.0,5.0,0.159692153334618,3.18370008468628,11.8900003433228,1.0,1.25088465213776,2.0,22.2908093278464,0.0,2.01114583015442,9.46745562130178,2.0,4.0,2.46924066543579,6.26086956521739,6.0,1705.0,2.59573793411255,12.0,0.0,5.70043992996216,0.0,10.1359453201294,2375.0400390625,2.0,0.248395070433617,19.0031967163086,197.617584228516,132.0,2.4500949382782,-338.504058837891,6.3624439239502,11.1663112640381,8.10866832733154,12.0,0.0,202.195510864258,0.0,8.51844596862793,-25.1926612854004,13.0,1.0,2.28942847251892,0.0,-0.274420499801636,0.0,49.4099998474121,5.47070503234863,517.883544921875,18.0,0.0,887.095520019531,0.0,0.0,6.0,18.0418243408203,0.0,1.0,0.0,0.0,19.4827632904053,40.0,0.0,12.1124105453491,7.0,22.2908096313477,0.151374712586403,1.30320107936859,0.309612363576889,10.0,0.0,11.911205291748,9.46745586395264,0.282404571771622,27.0,8.60481262207031,6.26086950302124,0.259259259259259,0.0,0.0,0.0,0.0,6.88243389129639,141.395614624023,0.0685779899358749,0.0,0.0,5.08890151977539,-242.20002746582,33.8457946777344,27.0,1.0,0.376466512680054,-18.0253772735596,0.0,28.268913269043,3.20279884338379,28.5227279663086,2.118647813797,4.82877683639526,42.1005973815918,0.0,7.25403928756714,11.8163709640503,44.2630577087402,67.6373062133789,0.0,9.82612419128418,4.4515,27.0,43.6504020690918,1784.17150878906,16.5122680664062,0.0,132.0,2045.17150878906,0.0,0.0,2818.32080078125,8.94314670562744,61.1942024230957,0.0,5.88362455368042,2852.98608398438,54.0,3.44000005722046,7.67917585372925,1.0,0.0,2658.35693359375,4.18027067184448,0.322954326868057,0.426429450511932,2.80828523635864,0.200000002980232,5.44454526901245,-0.165367648005486,0.857142865657806,1.67344260215759,0.0,647.863830566406,1.81689918041229,-0.0327445641160011,2.0,0.956637501716614,0.110887348651886,0.0945313721895218,0.461538463830948,0.0,-0.0961226150393486,320.265930175781,0.0,0.519754827022552,0.0,0.447988629341125,0.0,1225.599609375,12.0,0.0,43.2344856262207,4.5460000038147,0.0,0.276194661855698,538.0,0.0518340393900871,-0.473100662231445,0.0,0.0936713963747025,-0.0352098122239113,0.0,3.02683663368225,5.0,0.14474929869175,0.288675129413605,4.0,0.635670959949493,0.0,0.0,4.0,0.90546864271164,0.0,0.117851130664349,7.0,0.0,0.72380530834198,0.216357246041298,1.23982405662537,0.0,1.0,0.0252156481146812,92.5897445678711,0.0,49.41,1.0,0.0,0.0,370.546234130859,634.717834472656,7.0,12.9089450836182,0.0,0.0,0.0,0.0,6.37440586090088,15.0729455947876,1.94124782085419,0.0,1.4898396730423,0.0,0.223606795072556,0.0,111.549301147461,0.211340844631195,7.0,1.0,0.0,0.0559016987681389,15.9959278106689,0.0,0.85377824306488,1.0,105.1247
-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%29,12.0,284.18599319458,22.0,0.0,1.0,0.159031242132187,2.95350003242493,11.8500003814697,0.0,1.48651623725891,0.0,18.3402646502836,0.0,0.624083042144775,9.33333333333333,0.0,5.0,0.76693993806839,6.57439446366782,1.0,1221.0,0.719523727893829,12.0,0.0,5.45943164825439,0.0,8.72316265106201,1059.06005859375,0.0,0.289083033800125,21.5654792785645,263.431060791016,106.0,0.0769230797886848,-539.052429199219,4.36145496368408,8.80599117279053,2.5582754611969,12.0,0.16666667163372,216.161285400391,0.0,2.26892328262329,-39.6483688354492,13.0,0.0,0.0,0.0,-0.326284646987915,0.0,83.6399993896484,4.53971672058105,499.981719970703,20.0,0.16666667163372,1023.10009765625,0.0,0.0,2.0,43.9424324035645,0.0,0.0,0.0,0.0,15.9493827819824,28.0,0.0,10.5628814697266,5.0,18.3402652740479,0.16666667163372,1.43154191970825,0.19975583255291,5.0,0.0,9.36215782165527,9.33333301544189,0.260110020637512,23.0,6.84043979644775,6.57439422607422,0.217391304347826,0.0,0.0,0.0,0.0,5.57426118850708,201.106643676758,0.0663811787962914,0.0,0.0,4.02635478973389,-411.519500732422,23.9633121490479,23.0,0.0,0.332552999258041,-30.2680702209473,0.0,25.8178520202637,2.68086767196655,25.6572933197021,1.54020321369171,2.29958534240723,35.0917282104492,0.0,3.61627101898193,15.8261070251465,31.6538467407227,202.386184692383,0.0,4.28365278244019,3.8114,23.0,31.0374031066895,1154.24035644531,12.2241535186768,0.0,106.0,1284.85107421875,0.0,0.0,1644.35974121094,6.50499582290649,44.236686706543,0.0,4.30783033370972,1527.96325683594,38.0,2.55999994277954,4.43130016326904,2.0,0.0,1334.82568359375,2.66047382354736,0.545628249645233,0.626081883907318,1.70881175994873,0.125,3.73671245574951,-0.497649103403091,0.857142865657806,1.01166152954102,1.07456994056702,561.026611328125,0.0,0.366854697465897,2.0,0.466844409704208,-0.153221637010574,0.265107154846191,0.461538463830948,0.0,0.0559629127383232,236.550659179688,0.0,0.20211660861969,0.0,0.527881264686584,0.0,1562.15246582031,12.0,0.0,83.5907974243164,2.20799994468689,0.0,0.345070272684097,458.0,0.0555555559694767,-0.706108689308167,0.0,0.0639632046222687,-0.051935687661171,0.0,1.47839784622192,4.0,0.141142174601555,0.0,6.0,0.0,0.0,2.0,6.0,0.734892845153809,0.0,0.0,5.0,2.0,0.65492969751358,0.300397247076035,1.34016633033752,0.0,2.0,0.0575605146586895,96.9987564086914,0.0,83.64,2.0,0.0,0.0,381.692443847656,781.047729492188,8.0,33.546215057373,0.0,2.0,0.0,0.0,7.10457706451416,13.166036605835,0.465428918600082,0.0,0.0,1.16738629341125,0.0,0.0,89.5288009643555,0.0,11.0,0.0,0.0,0.0,15.9979343414307,2.0,0.561480224132538,0.0,84.7056
-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%2C1H3,0.0,312.19199180603,24.0,12.0,0.0,0.146346852183342,-4.31040000915527,11.9961633682251,0.0,1.49873542785645,12.0,22.0416666666667,0.0,0.792209148406982,13.2366230677765,1.0,6.0,0.89466255903244,9.33333333333333,3.0,1888.0,0.784355700016022,0.0,0.0,5.58496236801147,0.0,18.5795478820801,2812.06005859375,1.0,0.261631101369858,16.8992557525635,138.545135498047,106.0,0.0,-366.7412109375,3.71767044067383,8.33044624328613,2.17354345321655,0.0,0.0,189.390441894531,0.0,0.3462053835392,-44.1357765197754,18.0,0.0,0.0,0.0,-0.410298824310303,0.0,,4.39896202087402,500.961212158203,3.0,0.25,1326.08850097656,0.0,0.0,1.0,24.8030414581299,0.0,0.0,0.0,0.0,17.7862453460693,28.0,0.096225045621395,11.55774974823,14.0,22.0416660308838,0.248005643486977,1.60028231143951,0.377931386232376,17.0,0.0,9.35451412200928,13.2366228103638,0.302175432443619,24.0,7.17444276809692,9.33333301544189,0.583333333333333,0.0,0.0,0.0,0.0,4.915123462677,88.6004943847656,0.0946954265236855,0.0,0.0,3.22343325614929,-234.533325195312,41.9590377807617,24.0,0.0,0.465838640928268,-28.2251091003418,0.0,28.6468143463135,1.98290681838989,26.6567363739014,1.21033012866974,2.53502583503723,33.7595710754395,4.0,3.32755064964294,8.9122142791748,34.8611717224121,163.088928222656,0.0,3.77308320999146,1.932,24.0,28.5377655029297,1141.31848144531,14.8610677719116,0.0,106.0,1210.48791503906,0.0,1.0,1412.19299316406,9.37305450439453,59.1629638671875,0.0,6.38675928115845,1283.88391113281,58.0,2.77999997138977,6.68467664718628,3.0,0.0,1117.74987792969,4.4690318107605,0.743053436279297,0.473623961210251,2.88983988761902,1.18558597564697,4.32963848114014,-0.245461076498032,1.0,1.71282732486725,2.21305155754089,476.417419433594,0.0,-0.271552234888077,1.0,0.997945070266724,0.193350970745087,0.255023151636124,0.5,0.0,-0.0558077432215214,362.416076660156,10.0,0.587372779846191,0.0,0.559272825717926,0.0,1692.82971191406,17.0,0.0,68.9388198852539,4.0939998626709,0.0555555559694767,0.216643884778023,669.0,0.0817654132843018,-0.573475480079651,0.0,0.0768247172236443,-0.0690153837203979,0.0,1.08861255645752,0.0,0.0988014787435532,0.0,6.0,0.310875236988068,0.0,3.0,6.0,0.744976818561554,0.0,0.0,14.0,2.0,0.783356130123138,0.145529896020889,2.07361268997192,1.0,3.0,0.0387846678495407,81.4028472900391,0.0,96.22,3.0,0.0,0.0,320.367889404297,848.042053222656,0.0,15.861701965332,0.0,0.0,0.0,0.0,15.9496774673462,9.08999061584473,0.434377789497375,0.0,0.0,0.425682753324509,0.0,0.0,75.2729034423828,0.0723477751016617,0.0,0.0,0.0,0.0,16.0008010864258,3.0,0.650904417037964,14.0,90.5634
-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%2C1-5H3,6.0,285.179997444153,19.0,2.0,0.0,0.187702551484108,1.38069999217987,11.9962329864502,0.0,1.26058852672577,2.0,17.0526315789474,0.0,2.28161263465881,7.69526627218935,1.0,5.0,2.32910418510437,4.79500520291363,5.0,714.0,1.64248430728912,6.0,0.0,5.24792766571045,0.0,1.90633249282837,1179.07995605469,0.0,0.298849940299988,14.634181022644,62.9050827026367,90.0,1.49018824100494,-104.388458251953,1.27758777141571,9.34142971038818,3.64281344413757,6.0,0.5,110.944236755371,0.0,3.75565123558044,-11.7561655044556,9.0,1.0,0.0,1.0,-0.342661321163177,0.0,,4.77784252166748,488.960571289062,12.0,1.5,811.410461425781,0.0,0.0,5.0,20.2520446777344,0.0,0.0,0.0,0.0,14.4662551879883,28.0,0.0,8.97400569915771,7.0,17.0526313781738,0.0680413842201233,0.939305245876312,0.333681762218475,7.0,0.0,7.73685073852539,7.69526624679565,0.155437618494034,19.0,6.28090620040894,4.79500532150269,0.368421052631579,0.0,0.0,0.0,0.0,4.54519605636597,34.7151565551758,0.0641857087612152,0.0,1.0,2.89340496063232,-57.6084060668945,38.5721397399902,19.0,1.0,0.403575003147125,-6.48782396316528,2.0,34.1815376281738,2.20523023605347,34.3502769470215,1.25327742099762,3.41257619857788,43.5255737304688,0.0,4.89655876159668,8.81171607971191,40.5818176269531,43.4961128234863,0.0,4.87741279602051,3.1779,19.0,37.3143653869629,1015.37396240234,13.6243352890015,0.0,90.0,1133.75158691406,0.0,1.0,1499.4052734375,8.54900932312012,44.9318618774414,0.0,4.88315916061401,1531.06286621094,39.0,1.78999996185303,6.87244129180908,0.0,0.0,1379.46630859375,4.94086647033691,0.630293905735016,0.454658508300781,2.33266687393188,0.0,1.5,-0.594588577747345,0.800000011920929,1.20343482494354,0.0,508.369537353516,0.0,0.608582198619843,0.0,0.83614456653595,-0.537240862846375,0.0788164883852005,0.444444447755814,0.0,0.347196072340012,426.055480957031,0.0,0.445198744535446,0.0,0.40235498547554,0.0,915.798889160156,8.0,0.0,32.0082092285156,2.46000003814697,0.0,0.113986223936081,263.0,0.0144337564706802,-0.18915556371212,0.0,0.0267812851816416,-0.0213025864213705,0.0,1.75290930271149,3.0,0.180045887827873,0.176776692271233,7.0,0.0833333358168602,0.0,0.0,7.0,0.92118352651596,0.0,0.0,7.0,3.0,0.886013746261597,0.201599389314651,1.47030425071716,0.0,0.0,0.0366974174976349,55.8926811218262,0.0,98.61,0.0,0.0,0.0,269.840545654297,447.78955078125,1.0,11.1764078140259,0.0,0.0,0.0,0.0,0.814325273036957,3.68766331672668,1.25119972229004,0.0,0.0,0.43641072511673,0.111803397536278,0.0,79.1855010986328,0.0223606806248426,2.0,0.0,0.0,0.0,31.9720726013184,0.0,0.89745569229126,0.0,79.487
-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%2C1-3H3,12.0,294.200992584229,23.0,1.0,3.0,0.188778638839722,2.12649989128113,11.8900003433228,0.0,1.36273396015167,2.0,19.3263888888889,0.0,1.01732325553894,10.0957336108221,1.0,2.0,1.24769401550293,5.5,2.0,1234.0,1.31916546821594,12.0,0.0,5.52356195449829,0.0,4.52200222015381,1343.05004882812,1.0,0.31454211473465,17.1215190887451,207.32307434082,110.0,0.355689316987991,-373.941162109375,3.44076871871948,10.5127058029175,4.28682947158813,12.0,0.0,169.61994934082,0.0,4.02949333190918,-29.2572002410889,11.0,0.0,0.0,0.0,-0.340600073337555,0.0,57.1199989318848,4.59053373336792,449.634399414062,12.0,0.57235711812973,810.989379882812,0.0,0.0,3.0,25.4700565338135,0.0,0.0,0.0,0.0,16.6564903259277,34.0,0.0,11.16823387146,7.0,19.3263893127441,0.16666667163372,1.63494598865509,0.252540737390518,8.0,0.0,9.1456241607666,10.0957336425781,0.249296993017197,24.0,7.71204233169556,5.5,0.291666666666667,0.0,0.0,0.0,0.0,5.96514940261841,136.202438354492,0.0954907089471817,0.0,0.0,4.72638130187988,-245.663421630859,27.4769325256348,24.0,0.0,0.39253705739975,-19.2207355499268,0.0,26.4578647613525,2.80187892913818,26.7122039794922,1.79787456989288,2.97524309158325,34.2655754089355,0.0,4.52046394348145,11.1626920700073,38.7602233886719,79.4491882324219,0.0,6.08625745773315,3.0975,24.0,37.5345993041992,1334.69348144531,13.4061155319214,0.0,110.0,1515.681640625,0.0,0.0,1997.73583984375,7.13197898864746,48.6570663452148,0.0,4.32388114929199,2086.00805664062,42.0,2.89000010490417,4.82536888122559,0.0,0.0,1840.04382324219,3.31057119369507,0.578891754150391,0.521284759044647,2.13542151451111,0.0,5.47991371154785,-0.294385731220245,0.833333313465118,1.35917091369629,0.825481832027435,577.50830078125,0.0,-0.0486200042068958,2.0,0.665517926216125,0.0168191213160753,0.120935052633286,0.454545468091965,0.0,0.157876223325729,242.311325073242,0.0,0.344294875860214,0.0,0.448912113904953,0.0,1184.93054199219,10.0,0.0,54.7272567749023,2.63499999046326,0.0,0.315580666065216,411.0,0.0555555559694767,-0.569201469421387,0.0,0.072648748755455,-0.0445343889296055,0.0,1.07690334320068,4.0,0.174349933862686,0.0,5.0,0.337673097848892,0.0,0.0,5.0,0.879064977169037,0.0,0.0,7.0,3.0,0.684419333934784,0.238976418972015,1.23446249961853,0.0,0.0,0.0387697219848633,73.5858688354492,0.0,57.12,0.0,0.0,0.0,295.390655517578,532.785522460938,8.0,16.7327442169189,0.0,1.0,0.0,0.0,10.1172294616699,15.3845834732056,0.475062340497971,0.0,0.0,0.460577875375748,0.0,0.0,95.3197021484375,0.0889378562569618,10.0,0.0,0.0,0.0,15.9979343414307,0.0,0.866226971149445,0.0,87.515
-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%2C1-4H3,6.0,275.160997390747,18.0,2.0,0.0,0.191387161612511,1.26979994773865,11.9962491989136,0.0,1.24529469013214,2.0,16.0555555555556,0.0,1.9523332118988,7.55555555555556,3.0,4.0,1.91710007190704,4.89795918367347,3.0,624.0,1.33725345134735,6.0,0.0,5.16992521286011,0.0,1.61239206790924,919.080017089844,0.0,0.29884734749794,16.0975494384766,87.0427169799805,84.0,0.82765132188797,-149.694702148438,2.12569069862366,9.02012825012207,2.711505651474,6.0,0.5,114.029762268066,0.0,2.74012207984924,-21.48388671875,9.0,0.0,0.0,1.0,-0.342685520648956,0.0,,4.76314830780029,546.368408203125,12.0,1.85314404964447,939.6357421875,0.0,0.0,4.0,31.5941276550293,0.0,0.0,0.0,0.0,13.5960121154785,25.0,0.0,8.56332206726074,7.0,16.0555553436279,0.0680413842201233,0.762769997119904,0.281158834695816,7.0,0.0,7.22399759292603,7.55555534362793,0.144337564706802,18.0,5.762855052948,4.89795923233032,0.388888888888889,0.0,0.0,0.0,0.0,4.08243799209595,55.1338233947754,0.0473842322826385,0.0,1.0,2.90325617790222,-94.8182830810547,35.2285194396973,18.0,0.0,0.255046963691711,-13.60813331604,2.0,33.596019744873,2.05535864830017,33.5159034729004,1.38643383979797,2.90192127227783,41.8570594787598,0.0,4.04285860061646,10.8088111877441,37.747444152832,102.402755737305,0.0,4.09754276275635,2.9844,18.0,34.4238166809082,857.450866699219,12.5853700637817,0.0,84.0,950.493347167969,0.0,1.0,1238.54113769531,8.03929996490479,40.8734817504883,0.0,4.52596807479858,1234.77587890625,35.0,1.67999994754791,6.29980134963989,0.0,0.0,1109.45446777344,4.40957260131836,0.703675091266632,0.504963099956512,1.98976969718933,0.0,1.5,-0.591143727302551,0.800000011920929,1.13548028469086,0.0,531.008361816406,0.0,0.528901278972626,0.0,0.719065248966217,-0.573728740215302,0.161668702960014,0.444444447755814,0.0,0.481390625238419,459.32568359375,0.0,0.464937120676041,0.0,0.485284626483917,0.0,1089.33044433594,8.0,0.0,53.0780143737793,2.20700001716614,0.0,0.137419000267982,246.0,0.0144337564706802,-0.236331030726433,0.0,0.0219913199543953,-0.0339177623391151,0.0,1.5391491651535,3.0,0.173730850219727,0.176776692271233,7.0,0.0,0.0,0.0,7.0,0.838331282138824,0.0,0.0,7.0,4.0,0.862581014633179,0.253592699766159,1.48345327377319,0.0,0.0,0.0498793385922909,60.617244720459,0.0,104.6,0.0,0.0,0.0,346.075805664062,595.175720214844,1.0,20.0120716094971,0.0,0.0,0.0,0.0,0.766309440135956,4.24583578109741,1.08899080753326,0.0,0.0,5.18723297119141,0.111803397536278,0.0,72.6631011962891,0.0,1.0,0.0,0.0,0.0,31.9720726013184,0.0,0.843222796916962,1.0,71.736
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.0,168.110996246338,13.0,5.0,0.0,0.245303764939308,-0.0271000005304813,11.9934511184692,0.0,1.66057872772217,3.0,13.0,0.0,0.281341820955276,8.59171597633136,0.0,4.0,0.219351127743721,9.91735537190083,4.0,326.0,0.134424358606339,0.0,0.0,4.70043992996216,0.0,0.00073441001586616,868.039978027344,0.0,0.278313815593719,8.62469005584717,93.3215637207031,50.0,0.512992799282074,-123.908020019531,9.39613342285156,7.37027931213379,3.59689259529114,0.0,0.0,44.7833671569824,0.0,0.57235711812973,-21.7892780303955,10.0,0.25,0.0,0.0,-0.345571339130402,0.0,45.060001373291,4.677161693573,347.801940917969,4.0,0.0,461.795166015625,0.0,0.0,3.0,23.4910526275635,0.0,0.0,0.0,0.0,10.1044483184814,11.0,0.0,6.16390228271484,7.0,13.0,0.0,1.16387748718262,0.304526805877686,13.0,0.0,4.92570400238037,8.59171581268311,0.0,12.0,2.77887463569641,9.91735553741455,0.583333333333333,0.0,0.0,0.0,0.0,1.74230861663818,41.1663360595703,0.134947180747986,0.0,0.0,1.17099392414093,-54.6587409973145,27.0801391601562,12.0,1.0,0.485006809234619,-9.61176204681396,0.0,15.2689142227173,0.555325210094452,13.8272018432617,0.449384272098541,0.696923434734344,15.5458631515503,0.0,0.637136876583099,4.83436298370361,12.8269233703613,123.782417297363,0.0,0.594861328601837,-0.1384,12.0,11.5224494934082,523.710693359375,8.7854232788086,0.0,50.0,512.449829101562,0.0,0.0,528.439453125,4.67400217056274,32.9798583984375,0.0,2.62644910812378,451.86328125,33.0,2.00999999046326,3.16958594322205,1.0,0.0,403.141906738281,1.44579076766968,0.393509566783905,0.609601199626923,0.800631642341614,0.0,0.0,-0.335675239562988,1.0,0.400243699550629,0.5,317.341064453125,0.0,0.228386446833611,1.0,0.178874224424362,-0.133871123194695,0.280607163906097,0.5,0.0,0.0970382541418076,254.480361938477,1.0,0.109655700623989,0.0,0.565970718860626,0.0,585.703186035156,9.0,0.0,45.280330657959,1.29100000858307,0.0,0.211554288864136,182.0,0.0,-0.280891925096512,0.0,0.0,-0.0493949614465237,0.0,0.696923434734344,0.0,0.20958337187767,0.0,3.0,0.0,0.0,1.0,3.0,0.719392836093903,1.0,0.0,7.0,1.0,0.788445711135864,0.170394524931908,1.04686141014099,0.0,2.0,0.0532527789473534,21.3806800842285,0.0,46.26,2.0,0.0,0.0,153.423599243164,203.708694458008,0.0,10.3624544143677,0.0,1.0,0.0,0.0,3.38654565811157,1.85053586959839,0.357052594423294,0.0,0.0,3.40101504325867,0.0,0.0,49.7907981872559,0.0,0.0,0.0,0.0,0.0,15.9959211349487,1.0,0.698651790618896,2.0,55.6025
-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%2C3-6H2,6.0,228.11899471283,17.0,4.0,0.0,0.227257460355759,-0.706900000572205,,0.0,1.29712557792664,2.0,15.0588235294118,0.0,0.482632219791412,8.16326530612245,0.0,3.0,0.582626938819885,5.0176,4.0,556.0,0.633457720279694,6.0,0.0,5.08746290206909,0.0,0.499707609415054,689.070007324219,2.0,,10.8261270523071,172.856231689453,76.0,0.0,-299.991546630859,4.29743099212646,,0.0,6.0,0.0,49.109245300293,0.0,0.0,-34.5983200073242,9.0,0.200000002980232,0.0,0.0,,0.0,95.8600006103516,,289.524108886719,11.0,0.0,502.468322753906,0.0,0.0,0.0,21.1652641296387,0.0,0.0,0.0,0.0,12.6733617782593,22.0,0.0,8.1850700378418,7.0,15.0588235855103,0.0680413842201233,0.397190660238266,0.328330636024475,4.0,0.0,6.62176561355591,8.16326522827148,0.135508760809898,17.0,4.98015975952148,5.01760005950928,0.411764705882353,0.0,1.0,0.0,0.0,3.63474225997925,79.9253234863281,0.0366881564259529,0.0,0.0,3.00026297569275,-138.710189819336,19.1368980407715,17.0,0.0,0.268267840147018,-15.9975833892822,0.0,21.592321395874,2.12685418128967,19.9338550567627,1.35029375553131,1.93999695777893,24.9300384521484,0.0,2.45438528060913,6.87438726425171,26.5386943817139,82.1891479492188,0.0,3.31736469268799,0.8933,17.0,23.7087574005127,775.865539550781,9.12686347961426,0.0,76.0,862.949523925781,0.0,0.0,1093.81860351562,5.05559730529785,33.1451034545898,0.0,3.55454921722412,1106.29382324219,31.0,1.78999996185303,3.16002416610718,3.0,0.0,916.787536621094,1.95212042331696,0.452524721622467,0.476447463035583,1.23621702194214,0.890898704528809,1.65096366405487,-0.139201119542122,0.800000011920929,0.820564091205597,0.868474066257477,380.191192626953,0.0,-0.201133251190186,0.0,0.435204148292542,0.185668662190437,0.177752241492271,0.444444447755814,0.0,-0.107257477939129,116.667869567871,0.0,0.221346363425255,1.0,0.552410304546356,0.0,802.459838867188,8.0,0.0,55.7635841369629,0.526000022888184,0.0,0.373839944601059,233.0,0.0240562614053488,-0.648798227310181,0.0,0.0326073467731476,-0.0748265385627747,0.0,0.833333313465118,3.0,0.12090639770031,0.0,6.0,0.25,0.0,2.0,4.0,0.822247743606567,0.0,0.0,7.0,1.0,0.626160085201263,0.226235896348953,1.08669912815094,0.0,3.0,0.0457745790481567,28.5776252746582,0.0,107.54,3.0,0.0,0.0,133.870254516602,232.331481933594,3.0,9.78640270233154,0.0,0.0,0.0,0.0,6.00548505783081,8.56995296478271,0.242897748947144,0.0,0.0,0.36375880241394,0.0,0.0,16.86669921875,0.0294329449534416,6.0,1.0,0.0,0.0,,2.0,0.902887105941772,0.0,63.4203
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,10.0,162.218000411987,10.0,0.0,0.0,0.370110929012299,1.90939998626709,11.9985752105713,0.0,1.16466879844666,0.0,6.69421487603306,0.0,1.08230459690094,2.56,0.0,1.0,1.64560723304749,1.2409972299169,0.0,108.0,1.70644152164459,6.0,0.0,4.32192802429199,0.0,3.64580845832825,234.029998779297,0.0,0.147934168577194,7.10426092147827,169.564849853516,52.0,0.0,-122.133926391602,2.80147123336792,11.6328220367432,0.0,6.0,0.0,21.6750888824463,0.0,0.0,-17.6567611694336,5.0,0.0,0.0,0.0,-0.266621947288513,0.0,79.9300003051758,7.1883978843689,219.157272338867,7.0,0.0,157.854293823242,0.0,0.0,0.0,17.3299903869629,0.0,0.0,0.0,0.0,6.97469139099121,11.0,0.096225045621395,4.86017322540283,0.0,6.69421482086182,0.315641134977341,0.407186955213547,0.235972762107849,0.0,0.0,4.38119268417358,2.55999994277954,0.398271471261978,11.0,3.47673320770264,1.24099719524384,0.0,0.0,0.0,0.0,0.0,3.03493571281433,65.9136047363281,0.0573158785700798,0.0,0.0,2.23297476768494,-47.4761581420898,12.8724489212036,11.0,0.0,0.168784245848656,-6.86357402801514,0.0,22.6154937744141,1.11094164848328,16.3417263031006,0.679283082485199,1.23289024829865,29.0266227722168,1.0,2.06390786170959,5.0206618309021,18.011510848999,7.56927490234375,0.0,2.40370297431946,2.585,11.0,11.1755409240723,866.390319824219,6.95313692092896,0.0,52.0,995.009033203125,0.0,1.0,1327.99682617188,4.46010112762451,23.8875503540039,0.0,1.67641198635101,900.668579101562,17.0,1.89999997615814,4.12341165542603,1.0,0.0,452.048797607422,2.80100440979004,0.0788777470588684,0.560336410999298,2.28867197036743,0.0,1.88988161087036,-0.0670983344316483,0.666666686534882,1.49891066551208,0.0,381.15283203125,0.0,0.0322421565651894,0.0,0.654291927814484,-0.00359984207898378,0.0194722004234791,0.400000005960464,0.0,-0.000906560278963298,49.5924301147461,0.0,0.352175980806351,0.0,0.435548156499863,0.0,279.988220214844,4.0,0.0,34.9867515563965,1.20200002193451,0.0883883461356163,0.436210960149765,87.0,0.248425260186195,-0.314193397760391,0.0,0.27322855591774,-0.0454225800931454,1.0,0.622008442878723,2.0,0.180335879325867,0.0,2.0,0.0833333358168602,0.0,0.0,3.0,0.980527818202972,0.0,0.0,0.0,0.0,0.563789069652557,0.280033528804779,0.406085163354874,0.0,1.0,0.0445819497108459,11.1436586380005,0.0,79.93,1.0,0.0,1.0,85.191276550293,61.3614540100098,4.0,6.73655033111572,0.0,0.0,0.0,0.0,3.96540641784668,5.24148273468018,0.723287105560303,0.0,0.0,3.86572766304016,0.0,0.0,52.7841987609863,0.0510310381650925,6.0,1.0,0.0,0.0,31.9733581542969,0.0,0.888860642910004,0.0,46.872
-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%2C1-2H2,0.0,400.88099193573,19.0,2.0,0.0,0.170144110918045,2.16599988937378,11.9985370635986,4.0,1.22827422618866,0.0,13.9591836734694,0.0,9.08245372772217,3.79985390796202,0.0,3.0,15.621696472168,1.28,2.0,552.0,24.7674980163574,0.0,0.0,5.24792766571045,0.0,4.69155597686768,387.100006103516,1.0,0.304918348789215,7.0580735206604,349.051452636719,116.0,0.0,-549.405944824219,1.85583066940308,15.4540147781372,0.0,0.0,0.0,34.0754165649414,0.0,0.0,-54.9349746704102,7.0,0.0,0.0,0.0,-0.268806308507919,0.0,,6.21937036514282,156.568572998047,4.0,0.5,246.438461303711,6.0,2.38110160827637,0.0,22.5623912811279,0.0,3.0,0.0,0.0,14.2151784896851,48.0,0.0833333358168602,8.68641090393066,0.0,13.9591836929321,0.599595069885254,1.53360176086426,0.312431693077087,0.0,0.0,9.24059295654297,3.79985380172729,2.0660080909729,21.0,9.30235195159912,1.27999997138977,0.0,0.0,0.0,6.0,0.0,7.27009391784668,176.487411499023,0.217283338308334,0.0,0.0,5.66476678848267,-277.790649414062,17.2892417907715,21.0,0.0,0.345979988574982,-27.7762241363525,0.0,73.7276840209961,4.1942982673645,41.0438079833984,2.62153148651123,8.81329822540283,78.3642349243164,2.0,15.4800176620483,3.31930589675903,150.923797607422,86.2587203979492,0.0,25.0794887542725,4.5555,21.0,116.366928100586,2393.1748046875,13.964129447937,0.0,116.0,3104.47412109375,0.0,1.0,5348.9775390625,8.01819896697998,38.2267570495605,0.0,2.20516586303711,5719.56689453125,25.0,1.35000002384186,8.38204193115234,0.0,0.0,3216.63842773438,8.65906715393066,0.576154470443726,0.418229401111603,6.34332323074341,0.0,3.30192732810974,-0.269755870103836,0.75,4.55907297134399,1.0,419.361297607422,7.55952644348145,0.220078513026237,2.0,3.02201986312866,-0.249364987015724,0.17059987783432,0.428571432828903,0.0,-0.13114607334137,-192.482894897461,0.0,1.58294546604156,0.0,0.464064836502075,0.0,795.844421386719,6.0,0.0,77.4973678588867,0.83899998664856,0.0729166641831398,0.69034343957901,233.0,0.559097230434418,-1.08659851551056,0.0,2.00970911979675,-0.108648732304573,0.0,2.68506097793579,0.0,0.193659320473671,0.291666656732559,3.0,2.39035105705261,0.0,0.0,3.0,0.82940012216568,0.0,0.869608223438263,0.0,2.0,0.309656590223312,0.102713726460934,0.487398535013199,0.0,0.0,0.0446232184767723,15.7919597625732,0.0,54.74,0.0,0.0,0.0,79.1642074584961,124.604217529297,0.0,11.4079971313477,1.0,0.0,0.0,0.0,0.333333343267441,3.61440801620483,2.58697009086609,0.0,2.28942847251892,10.8311195373535,0.324377715587616,0.0,76.9888000488281,2.7034707069397,2.0,0.0,0.0,1.04105067253113,34.9739608764648,0.0,0.686444163322449,1.0,77.4985
-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%29,12.0,388.275993347168,28.0,2.0,1.0,0.138440653681755,-0.492300003767014,11.9966688156128,0.0,1.3418060541153,0.0,22.68,0.0,1.5876008272171,9.87128177393186,1.0,10.0,2.12308406829834,6.25,4.0,2166.0,2.16368913650513,12.0,0.0,5.80735492706299,0.0,0.242359295487404,1548.10998535156,3.0,0.295108914375305,17.3688488006592,306.475067138672,146.0,0.25,-830.523254394531,4.38420724868774,12.4151363372803,1.63700199127197,12.0,2.38110160827637,236.102783203125,0.0,3.20187377929688,-56.7121887207031,14.0,0.0,0.0,0.0,-0.396377384662628,0.0,144.960006713867,4.85201644897461,411.476013183594,22.0,0.333333343267441,1115.06750488281,0.0,0.0,2.0,31.6617412567139,0.0,0.0,0.20412415266037,0.0,20.3111896514893,41.0,0.144337564706802,13.2420206069946,7.0,22.6800003051758,0.234708055853844,2.60592484474182,0.302913814783096,7.0,0.0,12.8817749023438,9.87128162384033,0.405420333147049,30.0,9.37035274505615,6.25,0.233333333333333,0.0,0.0,0.0,0.0,8.04379558563232,220.034103393555,0.1500343978405,0.0,0.0,5.36668014526367,-596.275085449219,35.5637245178223,30.0,0.0,0.429143100976944,-40.7165794372559,2.0,40.2145195007324,3.72085690498352,42.0518951416016,2.05632495880127,4.5581202507019,54.3676795959473,1.0,7.99364805221558,9.50166034698486,56.9344596862793,239.574127197266,0.0,10.3198261260986,2.2538,30.0,64.0801010131836,1861.99328613281,15.5755205154419,0.0,146.0,2162.95556640625,0.0,2.0,2965.01293945312,9.08284759521484,54.0342750549316,0.0,5.26126432418823,2982.59912109375,46.0,2.11999988555908,6.9802942276001,2.0,0.0,2940.3896484375,4.45881652832031,0.937405407428741,0.429966360330582,2.91389632225037,1.42381393909454,6.65250492095947,-0.605405449867249,1.0,1.62744808197021,1.40261256694794,478.376953125,0.0,0.329416751861572,2.0,0.92382663488388,-0.195908635854721,0.333691447973251,0.5,0.0,-0.171052351593971,105.000953674316,0.0,0.474924474954605,0.0,0.482696622610092,0.0,1945.5908203125,13.0,0.117851130664349,88.3739318847656,-0.727999985218048,0.0481125228106976,0.426874577999115,642.0,0.0662677958607674,-1.1567964553833,0.0,0.09514681994915,-0.0789917185902596,0.0,2.81438660621643,5.0,0.108842618763447,0.20412415266037,10.0,0.428855359554291,0.0,1.0,10.0,0.666308581829071,1.0,0.0833333358168602,7.0,2.0,0.573125422000885,0.160288855433464,1.55312466621399,0.0,2.0,0.0441001355648041,88.4618148803711,1.0,148.45,2.0,0.0,0.0,295.419647216797,800.56396484375,5.0,22.7315807342529,0.0,1.0,2.0,0.0,4.62235593795776,12.0524072647095,1.03127980232239,0.0,0.0,0.0,0.0361295826733112,0.0,102.546501159668,0.120112083852291,8.0,1.0,0.0,0.0104297120124102,31.9720726013184,1.0,0.676092743873596,1.0,98.06
-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%2C1-4H3,10.0,353.210995674133,24.0,5.0,0.0,0.131339818239212,0.783999979496002,11.8900003433228,1.0,1.55565309524536,2.0,20.3136,0.0,2.61995220184326,9.08734693877551,1.0,8.0,4.07311487197876,5.25,10.0,1417.0,4.07837963104248,0.0,0.0,5.58496236801147,0.0,0.6146559715271,2257.10009765625,1.0,0.294602245092392,16.1994285583496,119.513000488281,120.0,0.651808023452759,-287.365295410156,1.94501268863678,9.80726623535156,3.82593703269958,0.0,0.333333343267441,196.801284790039,0.0,3.81720590591431,-27.8222103118896,13.0,1.41421353816986,0.0,1.0,-0.316130459308624,0.0,,4.83201503753662,547.450256347656,5.0,1.47470700740814,1316.3271484375,0.0,0.0,4.0,26.2236270904541,0.0,0.0,0.0,0.0,17.7422771453857,36.0,0.096225045621395,11.4191637039185,9.0,20.3136005401611,0.259679704904556,2.99289488792419,0.230086550116539,9.0,0.0,10.2508754730225,9.08734703063965,0.4231236577034,25.0,7.88268327713013,5.25,0.36,0.0,0.0,0.0,0.0,7.01139497756958,79.7107772827148,0.184753105044365,0.0,1.0,4.58843755722046,-191.662094116211,47.5517959594727,25.0,1.0,0.490965664386749,-18.5563907623291,0.0,40.7304763793945,3.51067733764648,41.3741683959961,2.48788237571716,3.9933443069458,54.9052658081055,4.0,6.89803838729858,9.47926330566406,53.6489486694336,99.9217681884766,0.0,8.11601543426514,3.5413,25.0,55.4028015136719,1402.91235351562,16.3997764587402,0.0,120.0,1628.02722167969,0.0,2.0,2281.82055664062,11.0057945251465,57.150203704834,0.0,3.72727060317993,2251.8583984375,52.0,1.89999997615814,8.6869421005249,2.0,0.0,2099.09521484375,6.5478982925415,0.847825825214386,0.555295765399933,5.16771030426025,0.0,4.08755731582642,-0.593276083469391,0.857142865657806,2.78211879730225,0.689297556877136,567.041442871094,0.0,0.409922629594803,1.0,1.99843728542328,-0.496214866638184,0.149816006422043,0.461538463830948,0.0,0.368841022253036,427.937225341797,0.0,1.25908553600311,0.0,0.509391665458679,0.0,1603.69250488281,12.0,0.0,54.0458374023438,2.65799999237061,0.0527046285569668,0.179189786314964,479.0,0.115565717220306,-0.430856287479401,0.0,0.192579939961433,-0.0417147576808929,0.0,2.07172155380249,0.0,0.122472636401653,0.176776692271233,8.0,0.27578341960907,0.0,0.0,9.0,0.85018402338028,0.0,0.0,9.0,4.0,0.820810198783875,0.188870266079903,1.97361278533936,0.0,0.0,0.0393179506063461,74.857551574707,0.0,126.08,0.0,0.0,0.0,365.129180908203,877.941833496094,0.0,17.4901962280273,0.0,0.0,0.0,0.0,1.69931519031525,6.61022710800171,1.51140880584717,0.0,0.0,0.161923483014107,0.111803397536278,0.0,91.6577987670898,0.110842280089855,0.0,2.0,0.0,0.0,31.9720726013184,0.0,0.786815822124481,2.0,92.0715
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,176.15599822998,12.0,0.0,0.0,0.286701619625092,1.48800003528595,11.9984836578369,1.0,1.44275665283203,3.0,12.0,0.0,1.82388865947723,5.61224489795918,1.0,2.0,1.03849744796753,6.25,2.0,233.0,0.300362586975098,0.0,0.0,4.58496236801147,0.0,2.21414399147034,493.049987792969,0.0,0.303534626960754,9.24320983886719,124.720703125,50.0,1.37001347541809,-140.998275756836,9.8550786972046,10.9956121444702,1.43721640110016,0.0,0.333333343267441,43.329776763916,0.0,0.961124539375305,-24.88649559021,8.0,0.0,2.14913988113403,0.0,-0.32416495680809,0.0,79.4800033569336,4.48403167724609,271.085052490234,6.0,0.0,306.464965820312,0.0,0.0,4.0,16.7505016326904,0.0,1.0,0.0,0.0,9.61288452148438,12.0,0.0,5.51516723632812,4.0,12.0,0.0,0.822471022605896,0.273704409599304,12.0,0.0,4.92341566085815,5.61224508285522,0.0,11.0,3.20450711250305,6.25,0.363636363636364,0.0,0.0,0.0,0.0,1.30997800827026,49.3651733398438,0.0889810994267464,0.0,0.0,0.719861328601837,-55.8079299926758,20.8208980560303,11.0,0.0,0.375760793685913,-9.85021877288818,0.0,20.3966674804688,0.615999102592468,16.0557765960693,0.31856843829155,1.94990611076355,21.5552196502686,0.0,1.55556845664978,5.8908314704895,16.3555641174316,86.4119873046875,0.0,0.837906002998352,1.6742,11.0,12.0512313842773,637.70361328125,8.55198383331299,0.0,50.0,651.527893066406,0.0,0.0,762.169738769531,4.66511678695679,28.3591022491455,0.0,2.5299072265625,582.986389160156,26.0,1.67999994754791,4.09999752044678,1.0,0.0,389.864227294922,2.37295699119568,0.290997445583344,0.552375078201294,0.442390441894531,0.0,0.0,-0.213393092155457,1.0,0.196669667959213,0.5,309.393768310547,0.25,0.0626395270228386,1.0,0.120067939162254,0.0446662381291389,0.218319177627563,0.5,0.0,-0.0251282285898924,146.364349365234,0.0,0.0668714940547943,0.0,0.514620780944824,0.0,447.463226318359,7.0,0.0,41.6369972229004,2.26799988746643,0.0,0.315105825662613,135.0,0.0,-0.356230974197388,0.0,0.0,-0.0628755316138268,0.0,1.49578189849854,0.0,0.268463432788849,0.25,5.0,0.0,1.0,1.0,5.0,0.781680822372437,0.0,0.0,4.0,1.0,0.684894144535065,0.227985858917236,0.774281203746796,0.0,1.0,0.0423200055956841,21.8290710449219,0.0,79.48,1.0,0.0,1.0,107.297027587891,121.300590515137,0.0,6.62994527816772,0.0,2.0,0.0,0.0,0.0,0.333333343267441,1.64897918701172,0.0,1.0,2.12758898735046,0.353553384542465,0.0,50.0533981323242,0.0,0.0,0.0,0.0,0.0,31.972677230835,1.0,0.882331848144531,0.0,53.1588
-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%2C1-4H3,5.0,240.202997207642,17.0,1.0,0.0,0.236302256584167,1.30490005016327,,0.0,1.57573628425598,0.0,13.4320987654321,0.0,2.73846316337585,4.59183673469388,1.0,6.0,2.89687371253967,2.56,5.0,499.0,2.95561647415161,0.0,0.0,5.08746290206909,0.0,1.70276403427124,953.070007324219,1.0,,16.3651847839355,147.927352905273,92.0,1.5,-235.116333007812,5.11451101303101,,0.781589925289154,0.0,1.0,81.6755065917969,0.0,4.05589056015015,-25.6319770812988,8.0,1.20855021476746,2.45915269851685,0.0,,0.0,,,360.566040039062,9.0,0.0,573.085205078125,0.0,0.0,4.0,19.952507019043,0.0,1.0,0.0,0.0,12.7925291061401,25.0,0.196418553590775,7.80354881286621,2.0,13.4320983886719,0.408030122518539,0.92459511756897,0.120269663631916,3.0,0.0,8.26281833648682,4.59183692932129,0.725299835205078,18.0,6.1475887298584,2.55999994277954,0.111111111111111,0.0,0.0,0.0,0.0,4.90226936340332,75.2200775146484,0.0564976893365383,0.0,0.0,3.14830327033997,-119.555107116699,26.4425182342529,18.0,2.0,0.356127053499222,-13.03369140625,0.0,26.1166439056396,2.09258341789246,23.6932239532471,1.39471399784088,4.23862504959106,39.5535697937012,1.0,6.03250598907471,13.4723539352417,37.7505989074707,84.3271789550781,0.0,7.43967914581299,1.0287,18.0,34.6328277587891,1264.86157226562,11.1535177230835,0.0,92.0,1500.99938964844,0.0,2.0,2182.4951171875,6.18499040603638,37.8394813537598,0.0,1.96823513507843,1793.2412109375,34.0,1.78999996185303,6.10947704315186,2.0,0.0,1524.88513183594,3.87813925743103,0.409628808498383,0.676928877830505,2.48185706138611,0.25,2.38110160827637,-0.317817628383636,1.0,1.46216881275177,0.0,424.166229248047,1.35923540592194,0.284503877162933,3.0,0.949123322963715,-0.255518347024918,0.165837317705154,0.5,0.0,0.0617328770458698,212.638702392578,0.0,0.514373302459717,0.0,0.542680382728577,0.0,808.201538085938,7.0,0.0,45.5844841003418,0.728999972343445,0.102062076330185,0.290913015604019,222.0,0.15416607260704,-0.462378352880478,0.0,0.249434188008308,-0.0504076890647411,0.0,2.45199537277222,0.0,0.179376974701881,0.288675129413605,6.0,0.767368495464325,0.0,1.0,7.0,0.834162712097168,0.0,0.144337564706802,2.0,0.0,0.709087014198303,0.367424488067627,1.12702584266663,0.0,1.0,0.039238478988409,40.7930526733398,0.0,97.8,1.0,1.0,0.0,183.345458984375,291.410034179688,0.0,10.1457185745239,0.0,1.0,0.0,0.0,0.0,1.70914804935455,1.85454320907593,0.5,0.16666667163372,0.908227384090424,0.25,0.0,53.0139007568359,0.507212281227112,0.0,1.0,0.0,0.136930644512177,,1.0,0.971484005451202,0.0,59.7012
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,127.90099811554,4.0,0.0,0.0,,-0.840699970722198,15.9934177398682,0.0,,0.0,4.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.0,0.0,0.70677649974823,3.03999996185303,2.0,0.456398069858551,,,12.0,0.0,,,5.15380620956421,0.0,0.0,0.0,,0.0,0.0,,2.0,0.0,0.0,0.0,-0.202541187405586,0.0,57.2000007629395,4.45219135284424,,4.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,4.0,0.0,,,4.0,0.0,1.73205077648163,1.33333337306976,0.0,3.0,0.0,,0.0,0.0,0.0,1.0,0.0,0.0,,,0.0,0.0,0.0,,6.74399995803833,3.0,0.0,,,0.0,49.5814971923828,0.0,26.5859260559082,0.0,0.0,5.32340717315674,0.0,0.0,,0.0,,0.0,0.0,0.4892,3.0,0.0,88.1253967285156,2.78045749664307,0.0,12.0,69.4881134033203,0.0,0.0,62.2679405212402,1.60356748104095,5.45599985122681,1.0,,0.0,4.0,1.01999998092651,0.327326834201813,0.0,0.0,0.0,0.0,0.193335801362991,,0.0,1.5,0.0,-0.145001843571663,1.0,0.0,0.0,,0.0,0.0483339503407478,0.0,0.0,0.0,,0.5,0.0,0.0,,0.0,0.0,0.0,,0.0,,1.0,0.0,,0.0520000010728836,0.0,,9.0,0.0,,0.0,0.0,,0.0,0.577350258827209,0.0,,0.0,2.0,0.0,0.0,0.0,3.0,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,57.2,1.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,2.88579988479614,0.0,0.0,0.0,0.0,0.0,78.9190368652344,0.0,,0.0,10.9865
-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%2C1-5H3,6.0,274.170993804932,21.0,1.0,1.0,0.232381477952003,0.80680000782013,,0.0,1.49338066577911,4.0,19.047619047619,0.0,2.04905915260315,7.51300728407908,0.0,1.0,2.01285099983215,5.0,5.0,860.0,2.40606212615967,6.0,0.0,5.39231729507446,0.0,0.650926232337952,1344.06994628906,4.0,,14.0191354751587,227.751815795898,104.0,2.01734018325806,-276.163879394531,0.944499492645264,,3.86907005310059,6.0,0.0,95.0941772460938,0.0,6.42411088943481,-24.6406688690186,9.0,0.666666686534882,2.23528242111206,0.0,,0.0,80.3099975585938,,390.448486328125,13.0,0.0,473.444183349609,0.0,0.0,5.0,12.1285762786865,0.0,1.0,0.0,0.0,16.3698787689209,33.0,0.0,9.57360458374023,6.0,19.0476188659668,0.0555555559694767,1.50415623188019,0.176638230681419,5.0,0.0,9.7630729675293,7.51300716400146,0.131211519241333,21.0,6.52206563949585,5.0,0.285714285714286,0.0,2.0,0.0,0.0,4.64146614074707,140.796234130859,0.107293076813221,0.0,0.0,4.10508346557617,-170.724594116211,26.1293468475342,21.0,0.0,0.460072726011276,-15.2328681945801,0.0,25.1778411865234,3.448486328125,23.878604888916,1.5655118227005,4.61527395248413,35.206787109375,1.0,5.68533277511597,10.0386638641357,37.5400085449219,4.06443548202515,0.0,8.55862236022949,5.0573,21.0,40.3938865661621,1244.02990722656,12.9665775299072,0.0,104.0,1439.55334472656,0.0,0.0,2030.50219726562,6.81359148025513,45.1506538391113,0.0,2.47631502151489,2112.72265625,42.0,2.23000001907349,6.10735082626343,1.0,0.0,1962.6748046875,3.35925102233887,0.174059242010117,0.599083125591278,1.82914900779724,1.44224953651428,4.64039134979248,-0.00600162800401449,0.800000011920929,1.37451136112213,0.0,614.135864257812,1.70639371871948,-0.068744421005249,0.0,0.86203408241272,-0.0349917598068714,0.00657462561503053,0.444444447755814,0.0,0.0696978643536568,162.696670532227,1.0,0.395332753658295,2.0,0.434224784374237,0.0,749.608093261719,8.0,0.0,36.7692451477051,6.89300012588501,0.0,0.368411034345627,279.0,0.020833333954215,-0.446722358465195,0.0,0.0394672341644764,-0.0398587137460709,0.0,2.87395310401917,4.0,0.12104107439518,0.288675129413605,5.0,0.816289365291595,0.0,0.0,1.0,0.993425369262695,0.0,0.144337564706802,6.0,0.0,0.631588995456696,0.287051528692245,0.765842735767365,0.0,1.0,0.0196191687136889,43.6833763122559,0.0,103.67,1.0,1.0,0.0,241.375381469727,292.683349609375,2.0,7.49788951873779,0.0,0.0,0.0,0.0,0.814325273036957,6.73137187957764,1.80359256267548,0.25,0.987950623035431,0.430143386125565,0.25,0.0,46.3053016662598,0.303791433572769,5.0,1.0,0.0,0.0833333358168602,,0.0,0.797964692115784,2.0,86.1617
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,5.0,291.251001358032,16.0,1.0,0.0,0.206955119967461,2.28909993171692,11.9985847473145,0.0,1.53925764560699,0.0,14.0625,0.0,4.84628915786743,6.07438016528926,0.0,6.0,4.73431158065796,3.76923076923077,0.0,471.0,2.88943338394165,0.0,0.0,5.0,0.0,5.2399787902832,601.099975585938,1.0,0.309434205293655,13.9564914703369,152.769134521484,76.0,0.436790227890015,-262.039337158203,3.34770512580872,11.3674831390381,0.696238338947296,0.0,0.0,101.800537109375,0.0,1.22054314613342,-23.9282188415527,9.0,1.0,0.0,1.0,-0.355085611343384,0.0,,5.21768760681152,393.418090820312,4.0,0.650697648525238,674.815673828125,0.0,0.0,3.0,20.5620002746582,0.0,0.0,0.0,0.0,12.1817979812622,21.0,0.096225045621395,7.54215383529663,6.0,14.0625,0.232307806611061,1.66283977031708,0.187391117215157,8.0,0.0,6.53948402404785,6.07438039779663,0.300349175930023,16.0,5.5490779876709,3.76923084259033,0.375,0.0,0.0,0.0,0.0,3.34803152084351,83.4405517578125,0.119144544005394,0.0,1.0,2.1934506893158,-143.122528076172,30.8576908111572,16.0,1.0,0.501091122627258,-13.0692882537842,0.0,43.8515243530273,1.46130645275116,40.168758392334,0.777895987033844,3.23994326591492,56.9230194091797,1.0,3.72170567512512,9.67832946777344,42.0769119262695,79.2063751220703,0.0,2.95650362968445,2.172,16.0,33.4333229064941,1121.36865234375,12.3805389404297,0.0,76.0,1267.97473144531,0.0,1.0,1659.59936523438,9.28397274017334,36.96630859375,0.0,2.61532258987427,1393.51989746094,29.0,1.01999998092651,10.0856027603149,1.0,0.0,1041.43579101562,8.24663734436035,0.716129004955292,0.600787818431854,4.28214693069458,0.0,0.5,-0.558658480644226,0.800000011920929,2.86309313774109,0.57235711812973,466.980865478516,0.0,0.404795527458191,1.0,2.40738558769226,-0.377963572740555,0.145016893744469,0.444444447755814,0.0,0.273106426000595,240.648956298828,0.0,1.74768614768982,0.0,0.437378704547882,0.0,936.855041503906,8.0,0.0,44.4902191162109,1.46399998664856,0.079056940972805,0.279701054096222,220.0,0.120451420545578,-0.479760974645615,0.0,0.159559890627861,-0.0438095554709435,0.0,1.53326976299286,0.0,0.162674844264984,0.176776692271233,7.0,0.117851130664349,0.0,0.0,9.0,0.85498309135437,0.0,0.0,6.0,3.0,0.720298945903778,0.270098239183426,1.23550248146057,0.0,0.0,0.0376464314758778,45.7543258666992,0.0,158.02,0.0,0.0,2.0,214.879943847656,368.575714111328,0.0,11.2307024002075,0.0,0.0,0.0,0.0,0.0,0.81649661064148,2.52608823776245,0.0,0.0,1.04364454746246,0.335410207509995,0.0,70.3099975585938,0.0395284704864025,0.0,1.0,0.0,0.0,31.9742698669434,0.0,0.76536762714386,0.0,69.046
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,6.0,142.09299659729,11.0,0.0,0.0,0.327276051044464,-0.790499985218048,11.9962921142578,0.0,1.09288465976715,0.0,9.09090909090909,0.0,0.428021252155304,4.13265306122449,0.0,1.0,0.453245371580124,2.21453287197232,0.0,154.0,0.409003227949142,6.0,0.0,4.45943164825439,0.0,0.624890267848969,374.029998779297,0.0,0.0954993069171906,8.39206123352051,75.7248764038086,50.0,0.16666667163372,-80.6502838134766,6.03965187072754,8.16245365142822,1.66881787776947,6.0,0.0,28.7516613006592,1.0,1.91031968593597,-17.475025177002,6.0,0.0,0.0,0.0,-0.375904411077499,0.0,44.4799995422363,4.76334571838379,283.5869140625,9.0,0.25,302.032379150391,0.0,0.0,2.0,18.2634716033936,0.0,0.0,0.0,0.0,8.26758480072021,14.0,0.0,5.27438688278198,2.0,9.09090900421143,0.0680413842201233,0.165967330336571,0.395791977643967,2.0,0.0,4.23293828964233,4.13265323638916,0.164266422390938,11.0,3.57280492782593,2.21453285217285,0.181818181818182,0.0,0.0,0.0,0.0,2.45243382453918,27.2088413238525,0.0197767056524754,0.0,0.0,1.80933880805969,-28.9785976409912,15.1972770690918,11.0,0.0,0.170129239559174,-6.27898263931274,0.0,12.9089260101318,0.996030151844025,12.494553565979,0.336787670850754,1.51372230052948,15.660737991333,0.0,1.93947446346283,4.90458345413208,16.214204788208,50.4401588439941,0.0,2.29637384414673,1.286,11.0,10.7710237503052,510.352600097656,6.6258978843689,0.0,50.0,557.997375488281,0.0,0.0,707.550170898438,3.25145387649536,24.1187229156494,0.0,3.32151055335999,633.414123535156,22.0,2.00999999046326,2.10788059234619,1.0,0.0,351.588073730469,1.44064462184906,0.322332561016083,0.469234943389893,0.8184415102005,0.0,1.65096366405487,-0.169906988739967,1.0,0.483134061098099,0.0,308.871643066406,0.0,-0.0237864553928375,0.0,0.205387279391289,-0.00238554505631328,0.140379920601845,0.5,0.0,0.0848810449242592,207.862045288086,0.0,0.0588427148759365,0.0,0.453520476818085,0.0,382.682678222656,5.0,0.0,35.7384986877441,0.80400002002716,0.0,0.210749760270119,101.0,0.0240562614053488,-0.224457651376724,0.0,0.0335307456552982,-0.0486347116529942,0.0,0.606493055820465,3.0,0.116597458720207,0.0,3.0,0.117851130664349,0.0,0.0,3.0,0.859620094299316,0.0,0.0,2.0,2.0,0.789250254631042,0.188323482871056,0.840585768222809,0.0,1.0,0.0508290342986584,17.6558876037598,0.0,44.48,0.0,0.0,0.0,101.896125793457,108.523803710938,3.0,6.56228113174438,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,0.210300281643867,0.0,0.0,2.62580323219299,0.0,0.0,47.7925987243652,0.0196418557316065,6.0,0.0,0.0,0.0,15.9982604980469,0.0,0.781935453414917,0.0,43.9584
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0,84.0299978256226,6.0,2.0,0.0,0.334810435771942,-1.40810000896454,11.9965486526489,0.0,1.21734035015106,3.0,6.0,0.0,0.115470051765442,3.2,0.0,3.0,0.0258198883384466,3.0,2.0,31.0,0.0,0.0,0.0,3.58496260643005,0.0,1.98274564743042,139.029998779297,0.0,0.100982584059238,4.15860605239868,100.872138977051,20.0,0.0,-118.404502868652,15.5134792327881,6.06800413131714,0.0,0.0,0.0,9.8683738708496,0.0,0.0,-39.4959678649902,4.0,0.0,0.0,0.0,-0.417763918638229,0.0,60.689998626709,3.80696511268616,226.55696105957,0.0,0.0,265.934326171875,0.0,0.0,0.0,28.0086727142334,0.0,0.0,0.0,0.0,4.99156379699707,4.0,0.0,2.80806040763855,2.0,6.0,0.0,0.448381096124649,0.25254026055336,6.0,0.0,1.92166829109192,3.20000004768372,0.0,5.0,1.39384686946869,3.0,0.4,0.0,0.0,0.0,0.0,0.288675129413605,33.0284729003906,0.10782004147768,0.0,0.0,0.0,-38.7690811157227,8.74565601348877,5.0,0.0,0.296561598777771,-12.9321298599243,0.0,8.32340717315674,0.0,5.99627590179443,0.0,0.577350258827209,6.32836771011353,1.0,0.288675129413605,2.66000962257385,6.21312189102173,195.067825317383,0.0,0.0,-1.6681,5.0,1.77446901798248,140.110855102539,3.33320450782776,0.0,20.0,130.602203369141,0.0,0.0,119.19588470459,1.707151055336,13.0203437805176,0.0,1.05021548271179,72.5615386962891,14.0,1.46000003814697,1.01897192001343,3.0,0.0,14.5547018051147,0.421498209238052,0.285273432731628,0.49793529510498,0.0577350258827209,0.908560276031494,0.0,-0.0475455746054649,1.0,0.0,0.0,132.361282348633,0.0,-0.142636716365814,0.0,0.0,0.0,0.595755875110626,0.5,0.0,0.0475455746054649,125.684829711914,0.0,0.0,0.0,0.422843456268311,0.0,384.338836669922,3.0,0.0,67.504638671875,-1.87999999523163,0.0,0.308073222637177,29.0,0.0,-0.361618757247925,0.0,0.0,-0.120624482631683,0.0,0.288675129413605,0.0,0.179192587733269,0.0,3.0,0.0,0.0,3.0,3.0,0.404244095087051,0.0,0.0,2.0,0.0,0.691926777362823,0.229729771614075,0.812189042568207,0.0,3.0,0.0855411812663078,4.45717811584473,0.0,60.69,3.0,0.0,0.0,74.1813430786133,87.0746459960938,0.0,9.17085456848145,0.0,0.0,0.0,0.0,0.5,2.0,0.129099443554878,0.0,0.0,4.28916358947754,0.0,0.0,20.5160999298096,0.0,0.0,0.0,0.0,0.0,15.9987001419067,3.0,0.770256698131561,1.0,20.1784
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,12.0,179.584995269775,13.0,0.0,2.0,0.204338550567627,2.78430008888245,11.9985237121582,0.0,1.66480112075806,0.0,9.55102040816327,0.0,0.582054376602173,4.48148148148148,0.0,0.0,0.747986555099487,2.47933884297521,0.0,246.0,0.831622838973999,12.0,0.0,4.70043992996216,0.0,7.75232648849487,373.010009765625,0.0,0.121401526033878,9.5889892578125,224.696914672852,64.0,0.0,-143.375701904297,14.2974767684937,9.8885726928711,0.0,12.0,0.0,32.5581359863281,0.0,0.0,-17.6215496063232,7.0,0.0,0.0,0.0,-0.178486093878746,0.0,0.0,6.27624130249023,211.270858764648,12.0,0.0,134.808731079102,1.0,0.0,0.0,13.2769212722778,0.0,0.0,0.0,0.0,9.09601211547852,16.0,0.0,6.36017322540283,1.0,9.55102062225342,0.185395404696465,0.377832919359207,0.203070282936096,0.0,0.0,5.42994737625122,4.48148155212402,0.190371423959732,14.0,4.29345321655273,2.47933888435364,0.0714285714285714,0.0,0.0,1.0,0.0,3.51475310325623,97.9606170654297,0.039402786642313,0.0,0.0,2.78210639953613,-62.5071830749512,10.2588634490967,14.0,0.0,0.553493320941925,-7.68242788314819,0.0,20.7127532958984,1.44117164611816,15.9517374038696,0.93403172492981,1.29197371006012,21.9034748077393,0.0,1.99603021144867,7.26391744613647,19.9034748077393,0.0,0.0,2.63352584838867,4.007,14.0,15.9034748077393,839.405395507812,7.83004570007324,0.0,64.0,944.616516113281,0.0,0.0,1209.32849121094,4.54899740219116,29.3011379241943,0.0,1.94723880290985,1067.81201171875,22.0,2.67000007629395,3.31280851364136,0.0,0.0,752.191955566406,2.166836977005,0.0253396593034267,0.560293197631836,1.48893344402313,0.0,1.65096366405487,-0.00823045987635851,0.75,0.984832167625427,0.0,435.9677734375,0.0,-0.00412112940102816,0.0,0.444089740514755,-0.000300812884233892,0.0,0.428571432828903,0.0,-1.72765703609912e-05,-13.4260540008545,0.0,0.233293190598488,0.0,0.551014602184296,0.0,278.184417724609,6.0,0.0,30.8984699249268,3.44000005722046,0.0,0.515397965908051,153.0,0.0598527938127518,-0.328867644071579,0.0,0.0614234358072281,-0.0404193848371506,0.0,0.622008442878723,3.0,0.114716917276382,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.484602004289627,0.318145185709,0.309217184782028,0.0,0.0,0.0304539054632187,17.6248588562012,0.0,0.0,0.0,0.0,0.0,92.107292175293,58.7722625732422,9.0,5.78831005096436,0.0,0.0,0.0,0.0,12.5845041275024,11.6507186889648,0.355648905038834,0.0,0.0,0.541153848171234,0.0,0.0,64.1875991821289,0.0277777779847383,10.0,0.0,0.0,0.0,34.9693794250488,0.0,0.727210640907288,0.0,56.888
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0,152.203001022339,9.0,2.0,0.0,0.419594079256058,1.60210001468658,11.9985990524292,0.0,1.46105265617371,0.0,7.11111111111111,0.0,1.64162218570709,2.72222222222222,0.0,2.0,1.45725953578949,1.70414201183432,0.0,84.0,2.01772618293762,0.0,0.0,4.16992521286011,0.0,2.56672430038452,289.040008544922,0.0,0.103952571749687,5.93381071090698,125.463592529297,42.0,0.25,-84.6670303344727,3.0277259349823,11.9333152770996,1.68179285526276,0.0,0.0,20.4427337646484,0.0,0.70710676908493,-7.73711395263672,5.0,0.0,0.0,1.0,-0.28320986032486,0.0,,6.4361834526062,228.378921508789,3.0,0.0,154.117736816406,0.0,0.0,2.0,10.7978792190552,0.0,0.0,0.0,0.0,6.85337114334106,10.0,0.0,4.19837713241577,0.0,7.11111116409302,0.0680413842201233,0.820231914520264,0.273646593093872,0.0,0.0,3.87279200553894,2.72222232818604,0.20412415266037,9.0,2.86036610603333,1.70414197444916,0.0,0.0,0.0,0.0,0.0,1.81676292419434,44.3943557739258,0.138230204582214,0.0,0.0,1.33160018920898,-29.9587955474854,18.3120708465576,9.0,2.0,0.412653386592865,-2.73772001266479,0.0,21.9754829406738,0.504473328590393,15.0064668655396,0.0680413842201233,1.47827804088593,24.8281326293945,0.0,1.55802857875824,3.48981189727783,20.6834526062012,7.39256000518799,0.0,2.07593297958374,0.8867,9.0,6.11346435546875,763.342895507812,7.25813055038452,0.0,42.0,827.174255371094,0.0,1.0,1028.15576171875,4.15748739242554,23.4679298400879,0.0,1.62376713752747,775.884399414062,19.0,1.57000005245209,3.81346583366394,0.0,0.0,266.856079101562,2.96736240386963,0.190474957227707,0.575502216815948,1.64274454116821,0.0,0.0,-0.196756392717361,0.666666686534882,1.30242133140564,0.0,346.449951171875,0.0,0.204911604523659,1.0,0.48155152797699,-0.139732643961906,0.0208922326564789,0.400000005960464,0.0,0.0392120629549026,102.915336608887,0.0,0.0750000029802322,0.0,0.47289702296257,0.0,238.784774780273,4.0,0.0,18.5349941253662,0.778999984264374,0.0,0.354574650526047,67.0,0.0612372420728207,-0.239278852939606,0.0,0.197474494576454,-0.0218659825623035,0.0,0.760079681873322,0.0,0.146410778164864,0.0,3.0,0.16666667163372,0.0,0.0,3.0,0.979107797145844,1.0,0.0,0.0,0.0,0.645425319671631,0.191092401742935,0.435554623603821,0.0,1.0,0.0305160600692034,9.8609619140625,0.0,65.07,1.0,0.0,1.0,80.810173034668,54.5334129333496,0.0,3.82074904441833,0.0,0.0,0.0,0.0,0.5,1.0,0.717130899429321,0.5,0.0,0.497277528047562,0.0,0.0,45.986198425293,0.237170830368996,0.0,0.0,0.0,0.0,31.9733581542969,0.0,0.490951001644135,0.0,41.9721
-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%2C1-2H3,18.0,428.28498840332,33.0,0.0,2.0,0.121905036270618,3.3092999458313,11.9973621368408,2.0,1.23839175701141,4.0,27.585306122449,1.0,1.62817847728729,13.921231326392,1.0,3.0,2.15611481666565,8.56123662306778,2.0,3560.0,2.15424823760986,18.0,0.0,6.04439401626587,1.0,10.9514665603638,2308.07006835938,1.0,0.371978849172592,22.469482421875,369.246673583984,164.0,0.5,-939.501708984375,1.86431205272675,10.9233417510986,3.71375250816345,18.0,0.0,210.204559326172,0.0,4.67043685913086,-58.5843391418457,18.0,0.0,0.0,0.0,-0.310364037752151,0.0,68.5500030517578,2.97114562988281,403.03759765625,13.0,0.400594353675842,1025.478515625,0.0,0.0,2.0,25.6438579559326,0.0,0.0,0.0,2.0,23.7943172454834,49.0,0.0,15.8674125671387,10.0,27.5853061676025,0.268728733062744,1.61949408054352,0.149572849273682,10.0,0.0,14.1454849243164,13.9212312698364,0.286244958639145,35.0,10.747706413269,8.56123638153076,0.285714285714286,0.0,0.0,2.0,0.0,9.33768463134766,285.163391113281,0.0720752775669098,0.0,0.0,6.92393779754639,-725.562377929688,34.9157600402832,35.0,0.0,0.37937667965889,-45.2437629699707,0.0,39.4619522094727,4.2248272895813,38.6543998718262,3.40835618972778,4.16750335693359,54.977783203125,4.0,7.20991086959839,17.489164352417,55.2004165649414,131.964645385742,0.0,8.89297485351562,6.62798000000001,35.0,59.1391677856445,1943.15148925781,18.1510906219482,0.0,164.0,2234.08203125,0.0,0.0,2992.16235351562,10.348219871521,66.5182418823242,0.0,3.36082434654236,3115.00561523438,56.0,3.54999995231628,7.60285806655884,0.0,0.0,2985.16015625,4.87599515914917,0.85607236623764,0.413932293653488,3.37387704849243,0.0,10.4581613540649,-0.534995079040527,1.0,2.0341055393219,0.650697648525238,640.319641113281,0.0,0.110706396400928,1.0,1.02680778503418,0.0960428789258003,0.170875743031502,0.5,0.0,-0.163972795009613,33.7909469604492,2.0,0.661011695861816,0.0,0.445082783699036,0.0,1964.98022460938,17.0,0.0,84.2281951904297,3.71700000762939,0.0,0.478122740983963,941.0,0.087630569934845,-1.21652317047119,0.0,0.0678500458598137,-0.0758585184812546,0.0,2.20076751708984,5.0,0.137503206729889,0.0,5.0,0.328567415475845,0.0,0.0,5.0,0.82912427186966,0.0,0.0,10.0,3.0,0.521877288818359,0.333763897418976,1.3278511762619,0.0,0.0,0.0332052037119865,92.5444412231445,0.0,68.55,0.0,0.0,0.0,311.259613037109,791.9609375,13.0,19.8043479919434,0.0,0.0,0.0,0.0,17.0665702819824,27.529483795166,0.953950762748718,0.0,0.0,0.389186143875122,0.0,0.0,131.053497314453,0.144641861319542,16.0,0.0,1.0,0.0,19.0006103515625,0.0,0.870295226573944,1.0,118.057
-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%29,12.0,307.67499256134,23.0,5.0,1.0,0.214929088950157,1.26779997348785,11.8999996185303,0.0,1.17217993736267,0.0,17.8112,0.0,1.20494639873505,8.90909090909091,0.0,3.0,1.55750012397766,5.23497917906008,1.0,1237.0,1.7655074596405,12.0,0.0,5.52356195449829,0.0,1.60731685161591,1610.0400390625,0.0,0.219030529260635,16.0209827423096,227.539077758789,116.0,0.0,-355.006958007812,4.50500917434692,11.0492744445801,0.0,12.0,0.0,124.724517822266,0.0,0.0,-25.2447814941406,12.0,0.5,0.0,0.0,-0.335408717393875,0.0,35.8300018310547,6.08790349960327,412.3251953125,10.0,0.0,643.310668945312,1.0,0.0,0.0,24.7187480926514,0.0,0.0,0.0,0.0,16.0707035064697,30.0,0.144337564706802,11.2203464508057,5.0,17.8111991882324,0.268728733062744,0.988108158111572,0.278899967670441,5.0,0.0,9.78701305389404,8.90909099578857,0.321465760469437,25.0,7.90702104568481,5.23497915267944,0.2,0.0,0.0,1.0,0.0,6.34805154800415,145.594131469727,0.0616758763790131,0.0,0.0,4.84985828399658,-227.156265258789,26.6773471832275,25.0,1.0,0.328196406364441,-16.1532325744629,0.0,32.2071990966797,2.9264874458313,28.1147556304932,1.97881758213043,2.61323666572571,39.2013206481934,1.0,3.92775464057922,10.5646228790283,36.3954162597656,66.859245300293,0.0,5.35637760162354,5.3303,25.0,33.9416809082031,1568.93249511719,13.7845706939697,0.0,116.0,1792.39013671875,0.0,0.0,2364.8056640625,8.4379014968872,52.6246528625488,0.0,4.46825170516968,2204.17333984375,44.0,3.10999989509583,6.37643671035767,1.0,0.0,2097.15576171875,4.52580499649048,0.228339523077011,0.460883378982544,3.17376780509949,0.0,2.63399767875671,-0.20555467903614,1.0,1.91517984867096,0.0,573.005004882812,0.0,0.16498389840126,1.0,1.04157376289368,-0.0706994757056236,0.104489728808403,0.5,0.0,-0.00650440948083997,184.786117553711,2.0,0.609499275684357,0.0,0.383100181818008,0.0,998.317626953125,11.0,0.0,49.9635314941406,3.66799998283386,0.144337564706802,0.355605214834213,446.0,0.124402515590191,-0.554816007614136,0.0,0.143401682376862,-0.0394533351063728,0.0,1.23537516593933,3.0,0.141326069831848,0.0,3.0,0.164266422390938,0.0,1.0,3.0,0.895510256290436,1.0,0.0,5.0,0.0,0.644394755363464,0.244568109512329,1.00538611412048,0.0,1.0,0.0386312380433083,62.0595016479492,0.0,35.83,1.0,0.0,0.0,263.832153320312,411.631500244141,9.0,15.8166446685791,0.0,1.0,0.0,0.0,19.9065036773682,18.7114505767822,0.646476864814758,0.0,0.0,3.55786824226379,0.0,0.0,95.4693984985352,0.063900962471962,11.0,0.0,0.0,0.0,34.9688529968262,1.0,0.682839632034302,5.0,95.4168
-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%2C1-3H3,12.0,400.697988510132,29.0,1.0,4.0,0.157456174492836,5.16009998321533,11.8900003433228,2.0,1.37401914596558,3.0,23.6586888657648,0.0,3.09238886833191,9.24038026256225,1.0,2.0,3.23703503608704,5.08680462241333,5.0,2490.0,3.61398553848267,12.0,0.0,5.85798120498657,0.0,26.6266326904297,1997.06005859375,1.0,0.432582497596741,19.9643325805664,301.592987060547,156.0,0.595275402069092,-594.891662597656,0.291471242904663,10.6044807434082,4.61173677444458,12.0,0.0,182.214584350586,0.0,5.86913633346558,-35.1527404785156,15.0,0.0,1.72840261459351,0.0,-0.310693174600601,0.0,26.2999992370605,3.81638312339783,390.201599121094,12.0,0.0,769.671997070312,1.0,0.25,3.0,18.794807434082,0.16666667163372,2.0,0.547409534454346,3.0,21.3969764709473,44.0,0.496193736791611,13.5307292938232,7.0,23.6586894989014,1.07641398906708,1.47672021389008,0.184306457638741,7.0,0.0,13.6230974197388,9.24038028717041,1.38176369667053,31.0,10.4508361816406,5.43751811981201,0.225806451612903,0.0,0.0,4.0,0.0,7.5930643081665,208.640411376953,0.0739679262042046,0.0,0.0,5.90348052978516,-411.542846679688,30.9535541534424,31.0,0.0,0.44963738322258,-24.3184776306152,0.0,42.767822265625,3.8605170249939,35.6933670043945,2.57428812980652,6.52909851074219,55.925708770752,2.0,7.91972541809082,14.8080568313599,61.0287780761719,32.0994911193848,0.0,10.0690298080444,6.66240000000001,31.0,48.9697494506836,1846.8603515625,17.1422424316406,0.0,156.0,2190.77783203125,0.0,0.0,2904.3125,9.66043758392334,60.6044464111328,0.0,3.67955541610718,2876.21630859375,51.0,3.32999992370605,8.30781841278076,0.0,0.0,2563.14892578125,5.83561897277832,0.583863437175751,0.506269156932831,3.5653920173645,0.0,8.04298305511475,-0.341768890619278,0.875,2.39987826347351,0.5,659.695129394531,3.97282028198242,0.0362757034599781,2.0,1.27447426319122,0.0457729212939739,0.04640032351017,0.466666668653488,0.0,0.0524527989327908,88.6086120605469,3.0,0.664167106151581,0.0,0.418112605810165,0.16666667163372,1364.56359863281,14.0,0.512891709804535,53.9475479125977,6.42500019073486,0.407229274511337,0.435957431793213,719.0,0.550671100616455,-0.859925270080566,0.0,0.586182355880737,-0.0508138425648212,0.0,3.59247779846191,4.0,0.219272434711456,0.455341815948486,2.0,1.13732385635376,1.0,0.0,2.0,0.95359969139099,0.0,0.340206921100616,7.0,1.0,0.564042568206787,0.306294202804565,1.11257302761078,1.0,0.0,0.0271681901067495,81.788101196289,0.0,26.3,0.0,1.0,0.0,269.939361572266,532.454956054688,8.0,13.0021467208862,0.0,0.0,0.0,0.0,11.7522029876709,18.6765785217285,1.81872248649597,0.0,2.50240516662598,0.0,0.180165395140648,0.0,116.032600402832,0.374760419130325,10.0,0.0,0.0,0.105062037706375,34.9688529968262,0.0,0.731927752494812,0.0,107.163
-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%29,11.0,237.020994186401,15.0,0.0,2.0,0.270457625389099,1.49660003185272,11.9884376525879,0.0,1.21741187572479,0.0,11.484375,0.0,1.02386450767517,4.47258979206049,2.0,3.0,1.37711954116821,2.24,0.0,334.0,1.59996509552002,11.0,0.0,4.90689039230347,0.0,2.23981165885925,231.050003051758,1.0,0.294808864593506,8.63636112213135,255.436935424805,78.0,0.0,-309.383880615234,7.04762840270996,10.1418542861938,0.0,10.0,0.0,29.8818664550781,0.0,0.0,-42.1508560180664,7.0,0.0,0.0,0.0,-0.327644616365433,0.0,50.189998626709,4.60350942611694,202.127151489258,13.0,0.0,244.815353393555,2.0,0.0,0.0,22.7341766357422,0.0,0.0,0.0,0.0,10.9996356964111,24.0,0.0,7.09222412109375,1.0,11.484375,0.12359693646431,0.162279531359673,0.383444100618362,3.0,2.0,6.71815967559814,4.47258996963501,0.321635603904724,16.0,5.21746969223022,2.24000000953674,0.0625,0.0,0.0,2.0,0.0,4.60364437103271,116.878768920898,0.0187902674078941,0.0,0.0,3.54362607002258,-141.562957763672,8.58403491973877,16.0,0.0,0.145311877131462,-19.2867183685303,1.0,32.3344345092773,2.18626070022583,20.9000301361084,1.60719788074493,2.62310361862183,32.7441596984863,0.0,4.58098888397217,5.16251993179321,36.2423324584961,133.63981628418,0.0,6.3558669090271,1.9051,16.0,37.762939453125,996.351318359375,8.87986373901367,0.0,78.0,1171.00769042969,0.0,1.0,1645.43774414062,4.82013893127441,27.9979648590088,1.0,3.31156182289124,1624.51525878906,20.0,2.00999999046326,3.79642915725708,1.0,0.0,1187.94128417969,2.50419282913208,0.339297860860825,0.528328835964203,1.75336956977844,0.5,7.03056669235229,-0.13661926984787,0.75,1.15106785297394,0.0,323.924285888672,0.0,-0.00148902332875878,1.0,0.612984657287598,-0.165257200598717,0.29206794500351,0.428571432828903,0.0,0.219339579343796,-53.3097763061523,0.0,0.373950779438019,0.0,0.543771207332611,0.0,554.19921875,6.0,0.0,64.8850326538086,1.35000002384186,0.0,0.558253884315491,169.0,0.0394672341644764,-0.67615419626236,0.0,0.0965886190533638,-0.092120110988617,0.0,1.27157127857208,3.0,0.243359208106995,0.0,2.0,0.303080826997757,0.0,0.0,3.0,0.70793205499649,0.0,0.0,1.0,0.0,0.441746115684509,0.198324218392372,0.535040557384491,0.0,0.0,0.0496852286159992,18.4711742401123,0.0,53.02,1.0,0.0,0.0,92.4861297607422,112.018714904785,4.0,10.4023427963257,0.0,0.0,0.0,0.0,2.40685200691223,10.3580589294434,0.600024223327637,0.0,0.0,5.40324306488037,0.0,0.0,62.3646011352539,0.0849360674619675,6.0,0.0,0.0,0.0,34.9698524475098,1.0,0.875244200229645,0.0,56.78
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,6.0,313.48499584198,16.0,0.0,0.0,0.242245644330978,3.06769990921021,11.9985437393188,0.0,1.54510033130646,0.0,14.0625,0.0,2.77381730079651,5.55765595463138,0.0,2.0,2.73961186408997,3.49519890260631,0.0,434.0,3.03362774848938,6.0,0.0,5.0,0.0,9.41078281402588,336.079986572266,0.0,0.297555208206177,10.1424551010132,233.516265869141,78.0,0.25,-300.290832519531,4.00824975967407,9.9038257598877,0.730296730995178,6.0,0.0,57.8252983093262,0.0,1.48600459098816,-32.8656005859375,8.0,0.0,0.0,1.0,-0.312516391277313,0.0,69.5899963378906,4.85292959213257,245.837493896484,11.0,1.5,316.135345458984,3.0,0.0,2.0,12.6895599365234,0.0,0.0,0.0,0.0,12.3449354171753,24.0,0.0,7.4148325920105,4.0,14.0625,0.0555555559694767,1.29126381874084,0.245074689388275,7.0,0.0,6.88522672653198,5.55765581130981,0.205950379371643,16.0,5.65634155273438,3.49519896507263,0.25,0.0,0.0,3.0,0.0,3.40952301025391,111.936904907227,0.127312749624252,0.0,1.0,2.6831591129303,-143.945541381836,22.093656539917,16.0,0.0,0.437546193599701,-15.7542486190796,0.0,53.2398338317871,1.53990840911865,36.0421905517578,0.797337174415588,3.75468635559082,50.1037330627441,0.0,4.28588771820068,6.36553239822388,57.1789360046387,32.5844345092773,0.0,5.41668701171875,5.1935,16.0,49.269718170166,1016.98089599609,12.3475112915039,0.0,78.0,1153.85168457031,0.0,0.0,1558.91845703125,7.66249656677246,34.8903427124023,0.0,2.48565912246704,1490.85278320312,24.0,1.46000003814697,6.97092723846436,0.0,0.0,1102.97241210938,5.08245897293091,0.504551112651825,0.584072709083557,2.40399289131165,0.0,3.30192732810974,-0.385308176279068,1.0,1.7229015827179,0.0,446.769317626953,0.0,0.310848027467728,0.0,0.954301357269287,-0.241101905703545,0.0679757595062256,0.5,0.0,-0.0259905904531479,12.3212280273438,0.0,0.489313811063766,0.0,0.523481369018555,0.0,616.426208496094,7.0,0.0,45.5551605224609,4.02799987792969,0.0,0.487148076295853,194.0,0.020833333954215,-0.626449346542358,0.0,0.0793735086917877,-0.0685623064637184,0.0,1.80055010318756,4.0,0.231343492865562,0.176776692271233,4.0,0.284517794847488,0.0,0.0,4.0,0.932024240493774,0.0,0.0,4.0,3.0,0.512851893901825,0.220709428191185,0.659503221511841,0.0,0.0,0.0264722239226103,27.251766204834,0.0,69.59,0.0,0.0,0.0,117.843132019043,151.540679931641,2.0,6.08278846740723,0.0,0.0,0.0,0.0,0.333333343267441,5.65685415267944,1.4627867937088,0.0,0.0,0.356841057538986,0.111803397536278,0.0,74.8251037597656,0.145718693733215,6.0,0.0,0.0,0.0,34.9710578918457,0.0,0.766210317611694,0.0,70.629
-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%2C1-3H3,6.0,334.159996032715,19.0,0.0,1.0,0.145919770002365,3.56259989738464,11.9934272766113,0.0,1.28463792800903,0.0,17.0526315789474,0.0,2.97250461578369,6.18549346016647,0.0,4.0,3.92145895957947,4.79500520291363,1.0,664.0,5.52895736694336,6.0,0.0,5.24792766571045,0.0,12.6921186447144,682.090026855469,2.0,0.372747480869293,13.6471900939941,260.777038574219,96.0,0.595275402069092,-346.567840576172,0.154716908931732,15.0265350341797,2.86494064331055,6.0,0.0,94.1564254760742,0.0,1.56827390193939,-29.9905014038086,8.0,0.0,0.536342144012451,0.0,-0.24310927093029,0.0,74.3000030517578,6.13445281982422,297.526733398438,11.0,0.0,395.407501220703,2.0,0.0,3.0,12.6764726638794,0.0,1.0,0.0,1.0,14.8449354171753,28.0,0.0,8.53752899169922,5.0,17.0526313781738,0.0833333358168602,0.968832850456238,0.292157262563705,12.0,0.0,9.36729717254639,6.18549346923828,0.131445854902267,19.0,5.90552663803101,4.79500532150269,0.263157894736842,0.0,0.0,3.0,0.0,3.81332755088806,145.592803955078,0.0709913820028305,0.0,0.0,3.52311825752258,-193.490127563477,28.9706916809082,19.0,2.0,0.444030433893204,-16.7438087463379,0.0,50.4519729614258,1.87506985664368,37.1067924499512,0.97091519832611,4.77382040023804,77.688591003418,0.0,5.46258783340454,8.6912317276001,52.1278686523438,2.47773480415344,0.0,8.59252643585205,4.3952,19.0,61.1453018188477,1790.22680664062,13.2579307556152,0.0,96.0,2063.91381835938,0.0,0.0,2894.41381835938,7.40593099594116,40.7893104553223,0.0,3.98712563514709,2880.67236328125,32.0,1.57000005245209,7.9176812171936,0.0,0.0,2615.27783203125,4.49834871292114,0.416964501142502,0.501469135284424,3.18651390075684,0.5,0.333333343267441,-0.359250247478485,1.0,2.41595697402954,0.0,555.826049804688,0.471404522657394,0.250029951334,0.0,1.37274444103241,0.0220525972545147,0.00443796906620264,0.5,0.0,-0.319171071052551,36.7496871948242,0.0,0.431366205215454,0.0,0.33913841843605,0.0,741.975341796875,7.0,0.0,42.6669731140137,3.20499992370605,0.0,0.46708807349205,239.0,0.0277777779847383,-0.62075138092041,0.0,0.0402003787457943,-0.0537171736359596,0.0,3.33321189880371,2.0,0.280433714389801,0.520220041275024,5.0,0.934867918491364,0.0,0.0,5.0,0.995562016963959,0.0,0.234708055853844,5.0,0.0,0.532911896705627,0.227638527750969,0.708230018615723,0.0,0.0,0.0227053333073854,46.9362411499023,1.0,74.3,0.0,0.0,1.0,166.110290527344,220.75749206543,4.0,7.07732248306274,0.0,0.0,2.0,0.0,3.30192732810974,5.65685415267944,2.69251680374146,0.5,0.894427180290222,0.582071304321289,0.326488703489304,0.0,83.4717025756836,0.411673933267593,5.0,0.0,0.0,0.046603474766016,34.969856262207,0.0,0.792407631874084,0.0,79.445
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,12.0,144.131996154785,12.0,0.0,2.0,0.0995416045188904,2.41560006141663,11.8500003814697,0.0,1.69595682621002,0.0,8.59171597633136,0.0,0.38490018248558,4.296875,0.0,0.0,0.5,2.25,0.0,198.0,0.513200223445892,12.0,0.0,4.58496236801147,0.0,5.83512353897095,397.0,0.0,0.0925872400403023,9.41757488250732,168.533325195312,58.0,0.0,-104.502174377441,1.34609317779541,9.40057277679443,0.0,12.0,0.0,25.3643741607666,0.0,0.0,-9.53142642974854,7.0,0.0,0.0,0.0,-0.207649797201157,0.0,0.0,6.63689851760864,220.932891845703,12.0,0.0,136.99348449707,0.0,0.0,0.0,13.6781482696533,0.0,0.0,0.0,0.0,8.22576808929443,14.0,0.0,5.96632671356201,1.0,8.59171581268311,0.20412415266037,2.97782958114112e-06,0.235050097107887,0.0,0.0,4.7961802482605,4.296875,0.117851130664349,13.0,3.96632647514343,2.25,0.0769230769230769,0.0,0.0,0.0,0.0,3.21114253997803,65.6380386352539,3.16199162853081e-07,0.0,0.0,2.55807828903198,-40.700065612793,10.9320697784424,13.0,0.0,0.564279735088348,-3.71216869354248,0.0,12.0,1.17851126194,13.0,0.833333313465118,0.942809045314789,16.0,0.0,1.5,7.20397043228149,14.0,0.0,0.0,1.88561809062958,3.3536,13.0,10.0,707.348266601562,6.77350282669067,0.0,58.0,789.162780761719,0.0,0.0,987.413391113281,4.07136726379395,27.7879295349121,0.0,2.21360206604004,853.910400390625,22.0,2.77999997138977,2.73205089569092,0.0,0.0,564.817626953125,1.88091146945953,0.0,0.561149537563324,1.26120591163635,0.0,1.0,0.0,0.75,0.829344630241394,0.0,389.466217041016,0.0,0.0,0.0,0.320750147104263,0.0,0.0,0.428571432828903,0.0,0.0,52.3995742797852,0.0,0.185185179114342,0.0,0.57052755355835,0.0,241.495651245117,6.0,0.0,23.2095756530762,3.91799998283386,0.0,0.432728976011276,140.0,0.0641500279307365,-0.268321514129639,0.0,0.0320750139653683,-0.024473050609231,0.0,0.333333343267441,2.0,0.100572310388088,0.0,0.0,0.0833333358168602,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.567270994186401,0.323712199926376,0.351746767759323,0.0,0.0,0.0351202450692654,15.9467515945435,0.0,0.0,0.0,0.0,0.0,86.0458984375,53.3543357849121,10.0,5.32717657089233,0.0,0.0,0.0,0.0,15.6903028488159,9.4902057647705,0.16666667163372,0.0,0.0,1.41056478023529,0.0,0.0,59.4714012145996,0.0277777779847383,10.0,0.0,0.0,0.0,12.1501417160034,0.0,0.726038634777069,0.0,51.878
-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,12.0,350.008993148804,19.0,0.0,0.0,0.19281043112278,2.96280002593994,11.9985237121582,0.0,1.42373692989349,0.0,15.39,0.0,2.61526226997375,5.78,0.0,2.0,3.14166283607483,3.19113573407202,0.0,672.0,4.27630472183228,12.0,0.0,5.24792766571045,0.0,8.77818393707275,334.070007324219,2.0,0.208748668432236,11.1241569519043,422.776733398438,100.0,0.0,-477.378845214844,6.53431606292725,13.3705997467041,0.0,12.0,0.0,66.8874206542969,0.0,0.0,-51.9872207641602,10.0,0.0,0.0,0.0,-0.218712121248245,0.0,42.5200004577637,6.24758434295654,220.374221801758,15.0,0.0,248.835800170898,4.0,0.0,0.0,19.3438014984131,0.0,0.0,0.0,0.0,14.2067422866821,32.0,0.0,8.81940460205078,2.0,15.3900003433228,0.138888895511627,1.47396683692932,0.204720884561539,3.0,0.0,8.78791236877441,5.78000020980835,0.319444447755814,20.0,7.05129194259644,3.19113564491272,0.1,0.0,0.0,4.0,0.0,5.19205951690674,271.909271240234,0.132501438260078,0.0,0.0,4.00021934509277,-307.026672363281,14.7152423858643,20.0,0.0,0.344283103942871,-33.4356307983398,0.0,57.5277061462402,2.62926650047302,36.2593193054199,1.21674132347107,4.73345041275024,54.3958778381348,0.0,6.60638332366943,7.37284326553345,71.5430374145508,85.859977722168,0.0,9.3353271484375,6.2138,20.0,63.2122230529785,1811.25793457031,12.6832818984985,0.0,100.0,2128.53686523438,0.0,0.0,3058.81372070312,7.31895685195923,38.3447570800781,0.0,2.27734732627869,3100.12768554688,25.0,2.00999999046326,6.39008474349976,0.0,0.0,2486.38891601562,4.74743032455444,0.269040733575821,0.558989882469177,3.12286019325256,0.5,4.86291837692261,-0.0588252022862434,1.0,2.29146075248718,0.0,557.290954589844,0.0,-0.0105730900540948,0.0,1.36948323249817,-0.0523757971823215,0.133498951792717,0.5,0.0,-0.0357447862625122,-202.402526855469,0.0,0.630745947360992,0.0,0.520463943481445,0.0,726.214660644531,9.0,0.0,71.3310165405273,2.80200004577637,0.0,0.657352268695831,294.0,0.0486111119389534,-0.742250084877014,0.0,0.144516557455063,-0.0808320641517639,0.0,2.16865420341492,6.0,0.184768676757812,0.16666667163372,2.0,0.814938127994537,0.0,0.0,2.0,0.866501033306122,0.0,0.151374712586403,2.0,0.0,0.342647731304169,0.247083261609077,0.386901080608368,0.0,0.0,0.0300766099244356,31.0145854949951,1.0,42.52,0.0,0.0,0.0,141.73388671875,160.038986206055,6.0,12.4409847259521,0.0,0.0,2.0,0.0,4.67853116989136,12.8784227371216,1.2711638212204,0.0,0.0,3.11440372467041,0.0361295826733112,0.0,88.0734024047852,0.344117164611816,12.0,0.0,0.0,0.022472906857729,34.9720077514648,0.0,0.538249254226685,0.0,78.42
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,5.0,80.0499992370605,6.0,1.0,0.0,0.288775503635406,-0.884400010108948,11.9989995956421,0.0,1.28642296791077,0.0,4.16666666666667,0.0,0.0754441767930984,1.63265306122449,0.0,4.0,0.0662912577390671,0.979591836734694,0.0,26.0,0.0,0.0,0.0,3.58496260643005,0.0,0.782163381576538,114.040000915527,0.0,0.159928798675537,3.74318742752075,102.347198486328,26.0,0.0,-98.466941833496,16.4829616546631,6.59975957870483,0.0,0.0,1.88988161087036,7.99413061141968,0.0,0.0,-26.1098384857178,3.0,0.0,0.0,0.0,-0.319627285003662,0.0,59.939998626709,4.82612133026123,216.196228027344,5.0,0.0,207.999649047852,0.0,0.0,0.0,28.8697776794434,0.0,0.0,0.0,0.0,4.40577745437622,2.0,0.144337564706802,2.8938467502594,0.0,4.16666650772095,0.144337564706802,0.238547280430794,0.318571895360947,0.0,0.0,2.38962864875793,1.63265311717987,0.0,6.0,1.64384686946869,0.979591846466064,0.0,0.0,0.0,0.0,1.0,1.12993609905243,32.6020278930664,0.0637283846735954,0.0,0.0,0.288675129413605,-31.3659954071045,7.21924209594727,6.0,0.0,0.335337728261948,-8.31711673736572,0.0,7.43995237350464,0.0,7.19091415405273,0.0,0.40824830532074,8.77232265472412,0.0,0.433012694120407,2.3121657371521,2.52617335319519,85.9421920776367,0.0,0.0,-0.7827,6.0,0.0,212.850067138672,3.20710682868958,0.0,26.0,221.123748779297,1.31037068367004,1.0,248.555191040039,1.70710682868958,11.9207582473755,0.0,1.19247436523438,56.8419914245605,12.0,1.24000000953674,1.03033006191254,4.0,0.0,0.0,0.566941738128662,0.143685355782509,0.465755730867386,0.309359222650528,0.0,0.0,-0.117957346141338,0.5,0.0441941730678082,0.0,232.601226806641,0.0,0.0580769814550877,1.0,0.0,-0.0119623141363263,0.269797414541245,0.333333343267441,0.0,0.0,113.849029541016,0.0,0.0,0.0,0.485329538583755,0.0,306.466583251953,2.0,0.0,54.9796142578125,0.347000002861023,0.0441941730678082,0.321297466754913,29.0,0.0220970865339041,-0.309116214513779,0.0,0.0,-0.0819663405418396,0.0,0.288675129413605,0.0,0.196890890598297,0.0,2.0,0.0,0.0,0.0,2.0,0.730202555656433,0.0,0.0,0.0,0.0,0.678702533245087,0.213274791836739,0.652971088886261,0.0,3.0,0.09063059091568,3.59322094917297,0.0,68.32,3.0,0.0,0.0,68.8678894042969,66.2569198608398,0.0,9.1962776184082,0.0,0.0,0.0,0.0,0.0,0.5,0.0625,0.0,0.0,8.46734428405762,0.0,0.0,18.7336006164551,0.0,0.0,3.0,0.0,0.0,14.1031160354614,0.0,0.610322535037994,0.0,18.7931
-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%2C1-4H3,12.0,302.223992347717,24.0,1.0,3.0,0.180568277835846,2.36260008811951,11.8900003433228,0.0,1.3241058588028,3.0,20.3136,0.0,1.55912888050079,9.62975778546713,2.0,4.0,2.27691268920898,5.25,3.0,1272.0,2.77243638038635,12.0,0.0,5.58496236801147,0.0,5.58187866210938,1752.0400390625,2.0,0.279263526201248,14.803882598877,183.762344360352,118.0,1.1555141210556,-323.342224121094,1.81526005268097,11.7425565719604,5.97701930999756,12.0,0.0,134.829193115234,0.0,8.3903112411499,-22.8373374938965,10.0,0.0,0.0,0.0,-0.317828595638275,0.0,46.6100006103516,4.81326770782471,438.8740234375,9.0,0.0,772.228332519531,0.0,0.0,4.0,22.1192817687988,0.0,0.0,0.0,0.0,17.6898708343506,38.0,0.0,11.4515962600708,7.0,20.3136005401611,0.170103460550308,1.41005313396454,0.337678372859955,10.0,0.0,10.0018424987793,9.62975788116455,0.24753525853157,25.0,8.31307792663574,5.25,0.28,0.0,0.0,0.0,0.0,6.57124948501587,114.417121887207,0.0952488705515862,0.0,0.0,4.93246650695801,-201.324615478516,30.9557609558105,25.0,1.0,0.434081852436066,-14.2193565368652,0.0,26.6833953857422,2.80748152732849,26.8269233703613,1.69267928600311,3.85157823562622,37.1551361083984,1.0,6.32007503509521,8.39487838745117,41.9304084777832,57.9048461914062,0.0,9.33304405212402,3.4406,25.0,42.9856605529785,1609.12536621094,14.5752172470093,0.0,118.0,1857.9052734375,0.0,0.0,2543.49389648438,7.95386600494385,54.0422401428223,0.0,4.99895095825195,2769.869140625,47.0,3.22000002861023,5.86566495895386,0.0,0.0,2663.30249023438,4.0768575668335,0.47928249835968,0.460965305566788,2.85160541534424,0.200000002980232,7.93769073486328,-0.287081509828568,1.0,1.75979053974152,0.63245552778244,564.731506347656,0.0,0.0442177765071392,2.0,0.862528026103973,0.105088397860527,0.0929994583129883,0.5,0.0,-0.207697778940201,255.111663818359,0.0,0.442169219255447,0.0,0.429058700799942,0.0,1095.57055664062,9.0,0.0,44.9566192626953,2.67199993133545,0.0,0.295135915279388,393.0,0.0561312772333622,-0.519311487674713,0.0,0.081551268696785,-0.0366784520447254,0.0,1.56160545349121,4.0,0.158657923340797,0.0,4.0,0.472972095012665,0.0,0.0,4.0,0.907000541687012,0.0,0.0,7.0,1.0,0.704864084720612,0.17530457675457,1.24025583267212,0.0,0.0,0.0355251990258694,60.8516006469727,0.0,46.61,0.0,0.0,0.0,273.258911132812,480.817443847656,8.0,13.7722692489624,0.0,0.0,0.0,0.0,9.75809478759766,15.8459873199463,0.768739402294159,0.0,0.0,0.179624795913696,0.0,0.0,101.783798217773,0.153112486004829,9.0,0.0,0.0,0.0,15.9969310760498,0.0,0.780230820178986,2.0,95.026
-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%2C1-5H3,6.0,282.26299571991,21.0,1.0,0.0,0.179410561919212,2.56389999389648,11.8500003814697,1.0,1.44131469726562,3.0,17.3553719008264,0.0,1.69068372249603,7.05078125,0.0,4.0,3.02158188819885,4.48753462603878,5.0,896.0,3.72413420677185,6.0,0.0,5.39231729507446,0.0,6.57358312606812,1605.05004882812,1.0,0.288849323987961,16.5874156951904,153.234252929688,108.0,2.58640933036804,-222.470001220703,0.126817852258682,12.2252826690674,4.09751462936401,6.0,0.0,142.815811157227,0.0,5.34176588058472,-13.8781080245972,10.0,0.70710676908493,2.62652778625488,0.0,-0.261359572410583,0.0,,6.00845670700073,480.774475097656,12.0,0.0,698.002502441406,0.0,0.0,5.0,21.6020011901855,0.0,1.0,0.0,0.0,15.6209554672241,32.0,0.0,9.79351234436035,3.0,17.3553714752197,0.157617628574371,1.65481555461884,0.197873875498772,5.0,0.0,9.84464263916016,7.05078125,0.217914864420891,22.0,6.59728097915649,4.48753452301025,0.136363636363636,0.0,0.0,0.0,0.0,5.98008966445923,97.15185546875,0.0997633188962936,0.0,0.0,4.33900594711304,-141.047927856445,33.6617622375488,22.0,2.0,0.514458298683167,-8.79884243011475,0.0,28.9821853637695,3.03930711746216,27.0011444091797,1.81222486495972,3.36804533004761,41.3305969238281,1.0,6.18960809707642,11.6503829956055,41.669361114502,37.8487319946289,0.0,8.21323013305664,4.1851,22.0,52.1485710144043,1690.65942382812,14.1458425521851,0.0,108.0,1966.28369140625,0.0,1.0,2764.02197265625,8.16397380828857,50.4982376098633,0.0,3.2822163105011,2840.16064453125,44.0,2.67000007629395,7.26056241989136,0.0,0.0,2676.76123046875,3.91461849212646,0.344526380300522,0.483400851488113,3.3371479511261,0.0,2.38110160827637,-0.317677438259125,1.0,2.27676701545715,0.0,596.160034179688,1.07456994056702,0.348924964666367,2.0,1.34954237937927,-0.321390956640244,0.0596974901854992,0.5,0.0,0.138178169727325,327.540222167969,0.0,0.770153105258942,0.0,0.4434554874897,0.0,920.472534179688,9.0,0.0,35.480110168457,2.43300008773804,0.0,0.241691082715988,328.0,0.0753762871026993,-0.350894212722778,0.0,0.0980376005172729,-0.0218894593417645,0.0,2.66697072982788,1.0,0.198905199766159,0.353553384542465,5.0,0.377425491809845,0.0,0.0,5.0,0.94030249118805,1.0,0.0,3.0,0.0,0.758308947086334,0.276772111654282,1.10093522071838,0.0,0.0,0.0340720862150192,62.9497756958008,0.0,61.21,0.0,0.0,1.0,304.815216064453,442.539703369141,5.0,13.695858001709,0.0,1.0,0.0,0.0,6.94562911987305,6.86852598190308,1.81046080589294,0.5,0.863054394721985,2.47084355354309,0.223606795072556,0.0,93.1490020751953,0.152476251125336,6.0,0.0,0.0,0.0,31.9720726013184,0.0,0.810596764087677,1.0,85.5184
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0,280.538994789124,18.0,2.0,0.0,0.159461587667465,1.00569999217987,11.9962491989136,0.0,1.47365438938141,4.0,18.0,0.0,1.36288523674011,8.22684310018904,1.0,6.0,1.47910904884338,5.26748971193416,5.0,636.0,1.45696127414703,0.0,0.0,5.16992521286011,0.0,1.01143252849579,990.080017089844,2.0,0.458108216524124,11.4975652694702,207.9765625,80.0,1.59392082691193,-373.622161865234,1.10807359218597,9.9839448928833,2.53247833251953,0.0,0.0,73.0505981445312,0.0,4.07289791107178,-38.7390098571777,9.0,0.0,0.0,0.0,-0.319395214319229,0.0,74.879997253418,3.3543438911438,385.419219970703,10.0,1.5,692.391296386719,1.0,0.0,5.0,25.5058555603027,0.0,0.0,0.0,0.0,14.3449354171753,27.0,0.0,8.3458833694458,8.0,18.0,0.0,1.57457423210144,0.205104142427444,18.0,0.0,6.99398469924927,8.22684288024902,0.0,17.0,6.04111909866333,5.26748991012573,0.470588235294118,0.0,0.0,1.0,0.0,3.48164176940918,123.412406921387,0.136948496103287,0.0,1.0,1.70899748802185,-221.705810546875,38.3149337768555,17.0,1.0,0.464294999837875,-22.9875640869141,0.0,35.5955009460449,0.845798909664154,30.5196666717529,0.34145912528038,4.03797245025635,38.3351058959961,0.0,5.15534400939941,7.56479263305664,44.899040222168,153.780212402344,0.0,5.29368352890015,2.7426,17.0,40.577320098877,817.845947265625,12.2077178955078,0.0,80.0,885.219299316406,0.0,0.0,1123.98132324219,6.15796089172363,41.1890678405762,0.0,2.35819816589355,1202.4013671875,37.0,1.67999994754791,4.08172750473022,0.0,0.0,1037.49133300781,3.01976370811462,0.790020704269409,0.53397411108017,1.50707244873047,0.16666667163372,2.38110160827637,-0.699491560459137,0.800000011920929,0.703836143016815,1.85314404964447,439.615570068359,0.0,0.554194211959839,3.0,0.260260671377182,-0.275440156459808,0.259152859449387,0.444444447755814,0.0,0.0548286810517311,177.442657470703,0.0,0.0721140950918198,0.0,0.475385308265686,0.0,1066.01342773438,8.0,0.0,64.2448654174805,1.07700002193451,0.0,0.350485414266586,236.0,0.0,-0.629634022712708,0.0,0.0,-0.0652835965156555,0.0,1.71404576301575,0.0,0.254984200000763,0.176776692271233,6.0,0.343418926000595,0.0,0.0,6.0,0.740847170352936,0.0,0.0,8.0,3.0,0.649514615535736,0.243460521101952,1.16682875156403,0.0,0.0,0.0429828725755215,33.4637641906738,0.0,74.88,0.0,0.0,0.0,228.706130981445,410.862060546875,0.0,15.135066986084,0.0,0.0,0.0,0.0,0.5,2.0800838470459,0.583911240100861,0.0,0.0,3.91433334350586,0.0186432246118784,0.0,69.9196014404297,0.106562986969948,2.0,0.0,0.0,0.0,34.9688529968262,0.0,0.724463045597076,0.0,69.1905
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,6.0,176.086996078491,13.0,0.0,1.0,0.194819450378418,0.548799991607666,11.9989995956421,0.0,1.25049960613251,0.0,11.0769230769231,0.0,0.642356038093567,4.48148148148148,0.0,0.0,0.643627762794495,2.72108843537415,1.0,240.0,0.635187149047852,6.0,0.0,4.70043992996216,,0.301181435585022,205.059997558594,,0.175847336649895,7.38752269744873,240.448867797852,62.0,0.0,-156.392044067383,8.66079711914062,8.25090026855469,1.14471423625946,6.0,0.0,22.1194076538086,0.0,1.5,-24.4829006195068,6.0,0.0,0.0,,-0.275286048650742,0.0,68.2799987792969,3.59882807731628,154.267349243164,12.0,0.0,100.338119506836,,0.0,1.0,7.61213064193726,0.0,0.0,0.0,,10.0080718994141,18.0,0.0,6.01974439620972,2.0,11.0769233703613,0.0680413842201233,0.168770268559456,0.324716061353683,2.0,0.0,5.70230436325073,4.48148155212402,0.146608799695969,13.0,4.09772968292236,2.72108840942383,0.153846153846154,,,0.0,0.0,2.92551803588867,94.909065246582,0.0228453148156404,,,2.08057975769043,-61.7304763793945,9.0712423324585,13.0,,0.219182327389717,-9.66379737854004,,16.8178520202637,1.45856332778931,15.5462341308594,0.481853455305099,2.49942326545715,21.5420475006104,0.0,3.04623436927795,4.81990528106689,21.4876613616943,0.0,,3.673011302948,2.8578,13.0,18.0132789611816,520.869018554688,6.75947093963623,0.0,62.0,590.211669921875,0.0,0.0,780.119567871094,3.41554427146912,21.7287578582764,0.0,2.3988471031189,712.9287109375,19.0,1.57000005245209,2.48500919342041,0.0,0.0,442.694610595703,1.60023438930511,0.115718580782413,0.52132660150528,0.908044517040253,1.44224953651428,1.65096366405487,0.00488941185176373,1.0,0.545857548713684,0.0,394.716217041016,0.0,-0.00726375402882695,0.0,0.23871710896492,-0.00685753207653761,0.0,0.5,0.0,-0.0708917006850243,-86.181510925293,0.0,0.0595029816031456,2.0,0.509990632534027,0.0,256.730163574219,5.0,0.0,32.0950317382812,2.68199992179871,0.0,0.609168946743011,123.0,0.0240562614053488,-0.396213889122009,,0.0455728359520435,-0.0620265901088715,,1.20511829853058,3.0,0.202244848012924,0.0,4.0,0.398974478244781,0.0,0.0,0.0,1.0,0.0,0.0,2.0,,0.390831053256989,0.239328980445862,0.254203170537949,0.0,0.0,0.0192850716412067,12.7805261611938,,91.64,0.0,0.0,,60.8918228149414,39.6050796508789,3.0,3.00463151931763,,,0.0,,1.65096366405487,5.85380077362061,0.357958495616913,0.25,0.0,0.604231178760529,0.0,0.0,11.273699760437,0.0604486875236034,5.0,,0.0,0.0,16.0169982910156,,0.547506332397461,0.0,48.823
-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%2C2H3,6.0,277.041993141174,18.0,0.0,0.0,0.200257673859596,2.34859991073608,11.9885320663452,1.0,1.40078091621399,2.0,14.409972299169,0.0,1.50785207748413,5.17479191438763,2.0,4.0,2.03949403762817,2.65927977839335,1.0,559.0,2.04670238494873,6.0,0.0,5.16992521286011,0.0,5.51592206954956,478.059997558594,2.0,0.352806448936462,12.1572456359863,300.201873779297,96.0,0.333333343267441,-422.885162353516,1.53413701057434,10.4792003631592,1.89521038532257,6.0,0.0,60.0358963012695,0.0,2.28830480575562,-44.0769271850586,8.0,0.0,1.41421353816986,0.0,-0.349143147468567,0.0,,4.90685224533081,229.137847900391,12.0,0.0,322.779479980469,2.0,0.0,1.0,14.4764823913574,0.0,1.0,0.0,0.0,13.4996356964111,30.0,0.0680413842201233,8.37002754211426,2.0,14.4099721908569,0.359561771154404,1.04957461357117,0.158290505409241,2.0,0.0,8.23254680633545,5.17479181289673,0.773125171661377,19.0,6.6889796257019,2.65927982330322,0.105263157894737,0.0,0.0,2.0,0.0,5.67758846282959,158.908767700195,0.0863332524895668,0.0,0.0,3.71452355384827,-223.849914550781,16.4908638000488,19.0,1.0,0.346779137849808,-23.3316688537598,0.0,36.1089019775391,2.57059955596924,24.7303981781006,1.28520858287811,4.36548757553101,41.0687408447266,0.0,7.37328433990479,9.18329429626465,42.2349891662598,94.4335021972656,0.0,9.29910278320312,3.4863,19.0,46.5964393615723,1218.90148925781,10.9562530517578,0.0,96.0,1439.32897949219,0.0,1.0,2083.60327148438,5.80018472671509,34.9871368408203,0.0,1.92437660694122,1987.9072265625,27.0,2.11999988555908,4.82022571563721,0.0,0.0,1607.66259765625,3.0411159992218,0.511789619922638,0.58733856678009,2.11012005805969,0.25,3.78929138183594,-0.339242994785309,1.0,1.15123641490936,0.81649661064148,434.906219482422,1.83548891544342,0.205278247594833,2.0,0.687051653862,-0.179456248879433,0.178398668766022,0.5,1.0,0.167134791612625,-71.0640106201172,0.0,0.300581455230713,0.0,0.466663151979446,0.0,745.664611816406,7.0,0.0,58.553409576416,2.18799996376038,0.0228217728435993,0.567125141620636,232.0,0.0900989770889282,-0.798891842365265,0.0,0.161493748426437,-0.0832677483558655,0.0,2.06008291244507,3.0,0.250377357006073,0.144337564706802,4.0,0.508714139461517,1.0,0.0,4.0,0.821601331233978,0.0,0.0833333358168602,2.0,1.0,0.432874858379364,0.31653219461441,0.609777569770813,0.0,0.0,0.0273481886833906,29.3304462432861,0.0,46.61,0.0,0.0,0.0,121.291763305664,170.860000610352,3.0,7.66297674179077,0.0,0.0,0.0,0.0,1.79389321804047,8.26637077331543,1.01448941230774,0.0,1.27788615226746,2.22047638893127,0.0589255653321743,0.0,71.6328964233398,0.0951062366366386,7.0,0.0,0.0,0.0107582872733474,34.9698524475098,0.0,0.905476570129395,0.0,65.8312
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,6.0,184.105995178223,14.0,0.0,2.0,0.230232909321785,1.03460001945496,11.9962491989136,0.0,1.4746470451355,0.0,12.0714285714286,0.0,0.529799103736877,5.77777777777778,2.0,4.0,0.661310255527496,2.99432892249527,0.0,295.0,0.67640632390976,6.0,0.0,4.80735492706299,0.0,1.07039713859558,394.040008544922,2.0,0.294823497533798,9.83073902130127,160.901550292969,64.0,0.142857149243355,-220.219711303711,2.39322185516357,9.19657230377197,1.61641240119934,6.0,0.0,47.6222610473633,0.0,2.41710042953491,-28.7450065612793,7.0,0.0,0.0,0.0,-0.346024066209793,0.0,52.5999984741211,4.60173416137695,289.776702880859,12.0,0.200000002980232,396.606170654297,0.0,0.0,2.0,16.375659942627,0.0,0.0,0.0,0.0,10.5520420074463,20.0,0.0,6.70190715789795,4.0,12.0714282989502,0.0833333358168602,0.577888965606689,0.377272933721542,4.0,0.0,5.38323068618774,5.77777767181396,0.096225045621395,14.0,4.62456274032593,2.99432897567749,0.285714285714286,0.0,0.0,0.0,0.0,3.2067391872406,72.5148239135742,0.0587838776409626,0.0,0.0,2.44273996353149,-99.2482376098633,16.6800708770752,14.0,0.0,0.313980787992477,-12.9547491073608,0.0,17.0978755950928,1.28027105331421,15.9925518035889,0.625942349433899,2.08355402946472,20.8773059844971,0.0,3.09615325927734,5.54397869110107,23.3209190368652,91.808853149414,0.0,4.18144035339355,1.2598,14.0,21.9851036071777,651.363159179688,7.9423942565918,0.0,64.0,729.574279785156,0.0,0.0,945.051940917969,3.96034336090088,27.4759292602539,0.0,3.70887160301208,945.112548828125,24.0,2.11999988555908,2.52874708175659,0.0,0.0,727.098876953125,1.73768270015717,0.562051951885223,0.556536734104156,1.05902874469757,0.200000002980232,3.96540641784668,-0.391043871641159,0.75,0.636608183383942,1.26491105556488,358.869384765625,0.0,0.231138527393341,2.0,0.255171269178391,-0.0625985562801361,0.203712642192841,0.428571432828903,0.0,-0.306934177875519,128.87516784668,0.0,0.105044350028038,0.0,0.604129612445831,0.0,616.825866699219,6.0,0.0,45.1206665039062,0.94599997997284,0.0,0.357020884752274,148.0,0.0277777779847383,-0.488640636205673,0.0,0.0277777779847383,-0.0637816563248634,0.0,0.743570029735565,2.0,0.214623674750328,0.0,4.0,0.248005643486977,0.0,0.0,4.0,0.796287357807159,0.0,0.0,4.0,2.0,0.642979145050049,0.17295740544796,0.880020618438721,0.0,0.0,0.0363355875015259,25.9090251922607,0.0,52.6,0.0,0.0,0.0,130.596069335938,178.741775512695,4.0,7.38015365600586,0.0,0.0,0.0,0.0,3.96540641784668,6.87156677246094,0.227670907974243,0.0,0.0,0.080995500087738,0.0,0.0,52.4924011230469,0.0448895953595638,4.0,0.0,0.0,0.0,15.9992876052856,0.0,0.55915629863739,0.0,49.121
-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%2C1-4H3,0.0,306.211992263794,24.0,5.0,3.0,0.166620895266533,0.97630000114441,11.8900003433228,2.0,1.52219021320343,3.0,18.7810650887574,0.0,2.71335363388062,6.9575,3.0,5.0,3.20906567573547,3.24107142857143,4.0,1415.0,3.76379776000977,0.0,0.0,5.58496236801147,0.0,0.953161716461182,2049.05004882812,3.0,0.267159193754196,18.5069046020508,161.193466186523,132.0,1.62865054607391,-288.852478027344,0.256239384412766,9.89323616027832,3.21778392791748,0.0,0.0,185.307052612305,0.0,6.70091533660889,-28.1256866455078,12.0,0.0,2.0,0.0,-0.298735082149506,0.0,,5.03371953964233,484.499816894531,7.0,0.0,868.205017089844,0.0,0.0,4.0,18.4137859344482,0.16666667163372,1.0,0.547409534454346,0.0,17.6459007263184,37.0,0.560343742370605,11.2469244003296,5.0,18.7810649871826,1.28804743289948,1.86448609828949,0.197082385420799,4.0,0.0,11.1320810317993,6.95749998092651,1.81203305721283,26.0,8.84245777130127,3.48559665679932,0.192307692307692,0.0,0.0,0.0,0.0,7.35265398025513,104.08154296875,0.100745432078838,0.0,0.0,5.57721090316772,-186.510101318359,34.1001739501953,26.0,1.0,0.51288253068924,-18.1605663299561,0.0,27.4578647613525,3.40310382843018,28.1590156555176,2.07975745201111,5.07075834274292,41.0956039428711,2.0,8.04023265838623,12.9950332641602,42.4799346923828,102.127822875977,0.0,10.8286571502686,2.9028,26.0,41.3605308532715,1557.65991210938,14.8477916717529,0.0,132.0,1870.37451171875,0.0,1.0,2529.75952148438,8.64708709716797,54.4178237915039,0.0,3.64738488197327,2348.41088867188,49.0,3.0,7.86386108398438,0.0,0.0,1987.71032714844,5.32120132446289,0.584840416908264,0.559158444404602,3.65830731391907,0.57235711812973,8.0873851776123,-0.402944058179855,1.0,2.60080742835999,0.94494080543518,543.565490722656,2.51193714141846,0.391086637973785,6.0,1.26147377490997,-0.524561107158661,0.158167704939842,0.5,0.0,0.385595083236694,323.306365966797,5.0,0.640010058879852,0.0,0.450149267911911,0.16666667163372,1157.05749511719,11.0,0.512891709804535,46.5394706726074,3.19700002670288,0.435180127620697,0.249644011259079,489.0,0.656768620014191,-0.447352439165115,0.0,0.746890723705292,-0.0435588955879211,0.0,2.5618588924408,0.0,0.148996785283089,0.16666667163372,5.0,0.651942789554596,1.0,0.0,5.0,0.841832280158997,0.0,0.136082768440247,5.0,1.0,0.750355958938599,0.276629120111465,1.3446090221405,0.0,0.0,0.0285178516060114,78.4274444580078,0.0,63.68,0.0,1.0,0.0,312.838287353516,560.594116210938,0.0,11.8896579742432,0.0,0.0,0.0,0.0,4.20253658294678,12.2891416549683,1.77415037155151,0.0,1.01982450485229,0.449831783771515,0.16666667163372,0.0,87.4697036743164,0.28924697637558,1.0,0.0,0.0,0.096225045621395,15.9979362487793,0.0,0.715419352054596,4.0,86.2782
-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%2C1-2H3,6.0,256.171993255615,20.0,6.0,2.0,0.18797579407692,-0.196199998259544,11.8900003433228,0.0,1.35444664955139,4.0,18.05,0.0,0.505391359329224,10.6875,2.0,4.0,0.659422278404236,6.54934601664685,4.0,912.0,0.714704036712646,6.0,0.0,5.32192802429199,0.0,0.0384944416582584,1384.0400390625,,0.295126080513,20.4674491882324,176.184326171875,88.0,0.0769230797886848,-292.212341308594,3.13705563545227,9.60919380187988,3.55308365821838,6.0,0.0,198.032485961914,0.0,1.24957597255707,-26.0701637268066,13.0,0.0,0.0,,-0.312769204378128,0.0,52.5999984741211,4.91119718551636,498.315826416016,12.0,0.200000002980232,826.486877441406,,0.0,2.0,20.6916809082031,0.0,0.0,0.0,,14.7946825027466,26.0,0.0,9.70190715789795,10.0,18.0499992370605,0.0833333358168602,0.831095933914185,0.338624000549316,7.0,0.0,7.55829763412476,10.6875,0.096225045621395,20.0,5.86270046234131,6.54934597015381,0.5,,0.0,0.0,0.0,4.46201848983765,118.836357116699,0.0406057424843311,0.0,,3.31807971000671,-197.097274780273,29.7985534667969,20.0,0.0,0.405480414628983,-17.5843296051025,0.0,23.0978755950928,2.07509207725525,21.9925518035889,1.24196720123291,1.94548285007477,27.5414905548096,0.0,3.09814167022705,12.7055835723877,29.9851036071777,78.7878570556641,,4.37448453903198,3.6004,20.0,31.3134708404541,1005.46380615234,12.1850347518921,0.0,88.0,1093.39733886719,0.0,0.0,1343.42150878906,7.13541078567505,46.0374450683594,0.0,6.93076992034912,1391.48449707031,42.0,2.77999997138977,4.52452898025513,0.0,0.0,1276.85510253906,2.82898664474487,0.545336365699768,0.541469812393188,1.61302578449249,0.200000002980232,3.96540641784668,-0.363818198442459,0.857142865657806,0.969862282276154,1.26491105556488,595.712280273438,0.0,0.193818584084511,2.0,0.51934140920639,-0.032525472342968,0.116809248924255,0.461538463830948,0.0,-0.324566423892975,322.131500244141,4.0,0.285608470439911,0.0,0.407496422529221,0.0,1118.69921875,12.0,0.0,46.7618446350098,3.64599990844727,0.0,0.26120725274086,370.0,0.0277777779847383,-0.433227986097336,,0.0277777779847383,-0.0386510863900185,,0.743570029735565,2.0,0.177267998456955,0.0,4.0,0.248005643486977,0.0,0.0,4.0,0.883190751075745,0.0,0.0,10.0,,0.738792777061462,0.215577676892281,1.22533237934113,0.0,0.0,0.0306770578026772,104.379165649414,,52.6,0.0,0.0,,336.114105224609,557.465515136719,4.0,13.9565410614014,,0.0,0.0,,10.3424243927002,11.9466505050659,0.227670907974243,0.0,0.0,0.735878825187683,0.0,0.0,73.9672012329102,0.0448895953595638,4.0,0.0,0.0,0.0,15.9979305267334,,0.671923458576202,4.0,76.823
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,6.0,108.098997116089,9.0,0.0,1.0,0.127306953072548,1.78069996833801,11.8500003814697,1.0,1.25754880905151,3.0,7.11111111111111,0.0,0.636894524097443,3.2396694214876,0.0,0.0,0.51089733839035,2.0,2.0,88.0,0.42459636926651,6.0,0.0,4.16992521286011,,3.17089247703552,369.0,,0.0902036130428314,6.81743383407593,90.5406646728516,40.0,0.5,-43.910530090332,1.72556531429291,8.75838088989258,2.68246150016785,6.0,0.0,24.440357208252,0.0,2.82842707633972,-5.47527122497559,5.0,0.0,0.0,,-0.209916934370995,0.0,0.0,6.0753436088562,263.562072753906,6.0,0.0,127.822677612305,,0.0,2.0,10.8209686279297,0.0,0.0,0.0,,6.69023466110229,9.0,0.0,4.30453062057495,1.0,7.11111116409302,0.102062076330185,0.91247695684433,0.209667846560478,3.0,0.0,3.6421070098877,3.23966932296753,0.0589255653321743,9.0,2.59263896942139,2.0,0.111111111111111,,,0.0,0.0,1.80083346366882,32.0606994628906,0.133844643831253,,,1.25044357776642,-15.5488386154175,13.118483543396,9.0,,0.292835235595703,-1.93880867958069,,9.0,0.451184451580048,9.0,0.235702261328697,1.04044008255005,11.0,1.0,1.05473780632019,4.47556018829346,9.0,0.0,,1.04044008255005,2.81,9.0,5.0,469.146789550781,5.96410179138184,0.0,40.0,497.826446533203,0.0,0.0,589.866333007812,3.35405921936035,23.841516494751,0.0,1.4293966293335,456.686920166016,21.0,2.45000004768372,2.56538414955139,0.0,0.0,221.348648071289,1.46623921394348,0.00105927919503301,0.555425465106964,0.837939083576202,0.0,1.0,-0.000127162595163099,0.666666686534882,0.478822350502014,0.0,354.102752685547,0.0,-0.000321628234814852,0.0,0.165337100625038,-7.63912903494202e-05,0.0,0.400000005960464,0.0,-4.38154120274703e-06,173.021408081055,0.0,0.0740740746259689,0.0,0.409288108348846,0.0,171.733200073242,4.0,0.0,16.2962398529053,3.44199991226196,0.0,0.255690395832062,69.0,0.0320750139653683,-0.124005049467087,,0.0185185186564922,-0.0154623799026012,,0.5,1.0,0.127917096018791,0.0,0.0,0.16666667163372,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,0.744309604167938,0.242365628480911,0.360976219177246,0.0,0.0,0.0305588394403458,11.7854871749878,,0.0,0.0,0.0,,93.3280563354492,45.2623596191406,5.0,3.83173489570618,,,0.0,,6.08364343643188,4.74510288238525,0.38490018248558,0.0,0.0,1.69221341609955,0.0,0.0,44.0035018920898,0.096225045621395,5.0,0.0,0.0,0.0,12.1500968933105,,0.846303284168243,0.0,40.531
-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%2C1-2H3,6.0,376.71799659729,23.0,3.0,2.0,0.171221300959587,3.20600008964539,11.9884958267212,0.0,1.35072481632233,2.0,19.3263888888889,0.0,4.62140369415283,8.39273356401384,2.0,5.0,8.11710739135742,4.15879017013232,6.0,1137.0,9.18538093566895,6.0,0.0,5.52356195449829,0.0,10.2784357070923,1175.08996582031,2.0,0.316858053207397,15.3172044754028,234.882583618164,116.0,0.16666667163372,-441.151519775391,1.78468489646912,12.9021329879761,2.38097977638245,6.0,0.0,158.114654541016,0.0,1.4485410451889,-34.2093772888184,10.0,0.0,0.0,1.0,-0.349189281463623,0.0,,5.35171270370483,450.499053955078,11.0,0.5,846.117797851562,1.0,0.0,2.0,23.6600246429443,0.0,0.0,0.0,0.0,17.0351696014404,38.0,0.0641500279307365,10.9696741104126,8.0,19.3263893127441,0.339392274618149,1.90124773979187,0.29838091135025,12.0,0.0,9.59086227416992,8.39273357391357,0.61687445640564,24.0,7.97059869766235,4.15879011154175,0.333333333333333,0.0,0.0,1.0,0.0,7.12392711639404,160.984222412109,0.124124981462955,0.0,1.0,5.01232719421387,-302.357147216797,33.0725173950195,24.0,1.0,0.413467288017273,-23.4464797973633,0.0,52.0765380859375,3.20632028579712,46.0888442993164,2.10454869270325,4.20811891555786,64.5331802368164,1.0,7.82165241241455,8.84559535980225,70.0726699829102,87.4682998657227,0.0,10.2687397003174,4.4667,24.0,77.1226654052734,1765.87768554688,16.0133018493652,0.0,116.0,2082.0078125,0.0,1.0,2937.23388671875,11.7314939498901,51.893482208252,0.0,4.57036161422729,3078.14526367188,40.0,2.00999999046326,11.2075834274292,0.0,0.0,2891.2958984375,9.11801624298096,0.660801112651825,0.511518597602844,8.16128063201904,0.25,5.67623996734619,-0.436413943767548,1.0,5.38505029678345,0.666666686534882,597.913330078125,0.0,0.348392695188522,2.0,3.0725269317627,-0.323000848293304,0.127619847655296,0.5,0.0,0.0578402876853943,215.616455078125,0.0,1.9056715965271,0.0,0.425738871097565,0.0,1287.26928710938,9.0,0.0,57.8694038391113,3.19300007820129,0.0279508493840694,0.342703372240067,370.0,0.0990118458867073,-0.643658220767975,0.0,0.149724587798119,-0.0499128885567188,0.0,1.8616201877594,2.0,0.128920406103134,0.176776692271233,7.0,0.396546006202698,0.0,0.0,7.0,0.872380137443542,0.0,0.0,8.0,2.0,0.657296657562256,0.183120578527451,1.23452067375183,0.0,0.0,0.0345209501683712,65.9346237182617,0.0,123.04,0.0,0.0,1.0,308.763793945312,579.913635253906,4.0,16.2161464691162,0.0,0.0,0.0,0.0,4.79883480072021,10.4794273376465,2.71467137336731,0.0,0.0,0.746004581451416,0.335410207509995,0.0,99.8277969360352,0.129439666867256,4.0,0.0,0.0,0.0,34.9688529968262,0.0,0.696223318576813,0.0,94.5842
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,6.0,265.329993247986,12.0,0.0,0.0,0.362385421991348,2.68379998207092,11.9985628128052,0.0,1.15893375873566,0.0,10.0833333333333,0.0,2.30384564399719,3.39506172839506,0.0,0.0,2.87501883506775,1.5625,0.0,174.0,3.63859963417053,6.0,0.0,4.58496236801147,,7.20278263092041,37.060001373291,,0.171827271580696,5.86912631988525,314.313659667969,60.0,0.0,-308.920257568359,10.0623168945312,11.1922044754028,0.0,6.0,0.0,14.3947553634644,0.0,0.0,-45.800163269043,5.0,0.0,0.0,,-0.356198877096176,1.0,20.2299995422363,6.18343162536621,67.1409759521484,7.0,0.0,65.988883972168,,0.0,0.0,11.1807069778442,0.0,0.0,0.0,,9.46410179138184,21.0,0.0,5.46410179138184,0.0,10.0833330154419,0.0370370373129845,4.78273811665986e-08,0.450024336576462,0.0,0.0,5.154700756073,3.3950617313385,0.222222223877907,12.0,4.97606754302979,1.5625,0.0,,,5.0,,2.87293410301208,119.89640045166,8.14897749279453e-09,,,1.65868926048279,-117.839065551758,3.19320702552795,12.0,,0.23921149969101,-17.4706840515137,,51.3382377624512,0.829344630241394,22.0907783508301,0.222222223877907,3.64273452758789,38.1815567016602,0.0,4.97606754302979,3.22787666320801,77.8965454101562,57.0122413635254,,7.01965713500977,4.6592,12.0,58.8057632446289,991.575927734375,9.11668109893799,0.0,60.0,1146.26867675781,0.0,0.0,1599.27185058594,4.55834054946899,22.9287929534912,0.0,2.64124965667725,1551.85754394531,13.0,1.46000003814697,3.80834031105042,1.0,0.0,752.326538085938,3.44343066215515,0.226349651813507,0.489688515663147,1.72171533107758,0.0,9.1254653930664,-0.00179769203532487,0.25,0.860857665538788,0.0,324.4423828125,0.0,-0.111216224730015,0.0,0.383553832769394,-0.0553342513740063,0.149460092186928,0.200000002980232,0.0,-4.31625630881172e-06,-247.17268371582,0.0,0.0962037816643715,0.0,0.430033683776855,0.0,374.909149169922,4.0,0.0,56.9808692932129,3.61999988555908,0.0,0.823987007141113,102.0,0.015625,-0.809848010540009,,0.0955731347203255,-0.12006713449955,,1.15470051765442,6.0,0.221260190010071,0.0,1.0,0.666666686534882,0.0,0.0,1.0,0.850539922714233,0.0,0.0,0.0,,0.176012992858887,0.162481740117073,0.172992751002312,0.0,1.0,0.0293107107281685,8.5256290435791,,20.23,1.0,0.0,,25.611234664917,25.1717643737793,0.0,4.26493215560913,,,0.0,,0.0,0.0,0.764585077762604,0.0,0.0,6.47083139419556,0.0,0.0,56.1422996520996,0.384815126657486,6.0,,0.0,0.0,34.9729766845703,,0.395747035741806,0.0,53.1568
-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%2C1H3,12.0,355.740993499756,25.0,7.0,1.0,0.164218008518219,1.0974999666214,11.8500003814697,0.0,1.53727340698242,8.0,21.301775147929,0.0,0.696404218673706,12.3984375,1.0,3.0,0.91174066066742,8.04432132963989,2.0,1822.0,1.05323600769043,12.0,0.0,5.64385604858398,0.0,1.20450627803802,1801.06005859375,1.0,0.327002555131912,24.964075088501,250.816146850586,116.0,0.0,-407.559967041016,1.3375483751297,10.3049049377441,1.97805309295654,12.0,1.0,368.790649414062,0.0,0.434940010309219,-26.9147243499756,16.0,0.0,0.0,0.0,-0.266990154981613,0.0,,5.14125823974609,486.033142089844,15.0,0.0,789.772338867188,1.0,0.0,1.0,22.130012512207,0.0,0.0,0.0,0.0,17.9075660705566,32.0,0.0,12.2027082443237,11.0,21.3017749786377,0.170103460550308,2.70564675331116,0.170235559344292,12.0,0.0,9.99111843109131,12.3984375,0.214363172650337,26.0,7.56434059143066,8.04432106018066,0.423076923076923,0.0,0.0,1.0,0.0,6.06066131591797,184.813705444336,0.108381621539593,0.0,0.0,4.75929832458496,-300.310272216797,32.0377616882324,26.0,0.0,0.40059706568718,-19.8320960998535,2.0,41.1094207763672,3.21978902816772,32.9799423217773,2.07538032531738,2.0790114402771,45.446174621582,0.0,3.39598774909973,18.0086536407471,42.7784309387207,34.3226852416992,0.0,4.77781057357788,6.3895,26.0,44.2700233459473,1626.1875,15.9834108352661,0.0,116.0,1790.07751464844,0.0,1.0,2224.16064453125,10.0000715255737,57.6602401733398,0.0,4.2497730255127,2254.20166015625,48.0,2.89000010490417,7.13174057006836,0.0,0.0,2111.78051757812,4.68397998809814,0.371731102466583,0.664770245552063,3.18412828445435,0.0,4.30178546905518,-0.22589910030365,1.0,2.14270162582397,0.5,702.526611328125,0.0,0.0709676966071129,1.0,1.32538497447968,-0.0253239423036575,0.046580333262682,0.5,0.0,0.0204473026096821,235.216995239258,6.0,0.808563590049744,0.0,0.471906095743179,0.0,1197.33227539062,15.0,0.0,49.044734954834,7.46600008010864,0.0,0.340390026569366,644.0,0.0465087704360485,-0.553111732006073,0.0,0.0455132834613323,-0.0365267693996429,0.0,1.04676640033722,4.0,0.201191753149033,0.0,5.0,0.136082768440247,0.0,0.0,5.0,0.95341968536377,0.0,0.0,11.0,1.0,0.659609973430634,0.291037112474442,1.07182335853577,2.0,0.0,0.0300332959741354,136.756134033203,0.0,77.38,0.0,0.0,1.0,358.133178710938,581.943176269531,6.0,16.3064842224121,0.0,0.0,0.0,0.0,15.3729782104492,13.3140439987183,0.446607679128647,0.0,0.0,1.77161860466003,0.0,0.0,95.372200012207,0.0318100564181805,8.0,0.0,0.0,0.0,34.9688529968262,0.0,0.632677853107452,6.0,104.336
-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%2C1-3H3,11.0,250.191993713379,20.0,2.0,2.0,0.242067709565163,1.31169998645782,11.8500003814697,0.0,1.42628991603851,3.0,16.3718820861678,0.0,1.15595817565918,7.85204081632653,1.0,2.0,1.55945336818695,4.02337472607743,5.0,832.0,1.59715485572815,11.0,0.0,5.32192802429199,0.0,1.72055685520172,1384.03002929688,1.0,0.231952771544456,13.5457763671875,159.229675292969,98.0,0.646330416202545,-218.874206542969,0.372265934944153,9.94801425933838,4.75412082672119,10.0,0.0,117.125694274902,0.0,3.60365414619446,-15.0731754302979,10.0,0.0,0.0,0.0,-0.332817196846008,0.0,29.5400009155273,5.25433588027954,419.283233642578,11.0,0.0,576.339111328125,0.0,0.0,3.0,17.3985252380371,0.0,0.0,0.0,0.0,14.5351696014404,31.0,0.0,9.66823387145996,6.0,16.3718814849854,0.151374712586403,2.09379363059998,0.226594924926758,10.0,2.0,8.04805374145508,7.85204076766968,0.251375645399094,21.0,7.08762788772583,4.02337455749512,0.285714285714286,0.0,0.0,0.0,0.0,5.5533618927002,92.1164245605469,0.154571682214737,0.0,0.0,3.96349763870239,-126.621551513672,27.8113460540771,21.0,1.0,0.369434297084808,-8.72002696990967,0.0,21.9089260101318,2.37198972702026,22.4948310852051,1.69774210453033,3.0638473033905,30.7124824523926,1.0,4.69571876525879,8.38257884979248,34.4866714477539,31.5481510162354,0.0,6.01356649398804,3.4755,21.0,29.8229217529297,1244.41906738281,12.2967262268066,0.0,98.0,1415.408203125,0.0,0.0,1886.74060058594,7.10161924362183,46.626651763916,0.0,3.06940412521362,1945.18884277344,41.0,3.0,4.74789190292358,0.0,0.0,1607.04577636719,3.47625875473022,0.351166874170303,0.542519629001617,2.33170771598816,0.0,4.50879764556885,-0.18556934595108,1.0,1.35410368442535,0.333333343267441,546.964782714844,0.0,-0.0768917500972748,1.0,0.606803238391876,0.173260554671288,0.0545331835746765,0.5,0.0,-0.0799171626567841,260.053558349609,0.0,0.360864609479904,0.0,0.514335989952087,0.0,795.213256835938,9.0,0.0,32.4717025756836,2.8840000629425,0.0,0.275239616632462,327.0,0.0518340393900871,-0.378339350223541,0.0,0.0675251036882401,-0.0260550379753113,0.0,1.06423509120941,1.0,0.168674886226654,0.0,3.0,0.368390560150146,0.0,0.0,3.0,0.945466816425323,0.0,0.0,6.0,1.0,0.724760353565216,0.214125037193298,0.99624240398407,0.0,0.0,0.0300745666027069,49.7076110839844,0.0,29.54,0.0,0.0,0.0,242.560775756836,333.419616699219,7.0,10.0652713775635,0.0,0.0,0.0,0.0,9.66308879852295,14.1664810180664,0.496786832809448,0.0,0.0,0.0954827591776848,0.0,0.0,86.7435989379883,0.0889354944229126,8.0,0.0,0.0,0.0,15.9959239959717,0.0,0.684250235557556,1.0,81.966
-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%2C1-2H3,12.0,365.686990737915,27.0,4.0,3.0,0.186276659369469,1.21010005474091,11.8500003814697,0.0,1.26019275188446,3.0,21.7027348394768,0.0,1.4532151222229,10.6837606837607,1.0,3.0,1.782719373703,5.75778546712803,4.0,1836.0,1.9645448923111,12.0,0.0,5.75488758087158,0.0,1.46434199810028,1899.06005859375,1.0,0.227300494909286,19.5889434814453,217.205581665039,136.0,0.200000002980232,-440.763671875,4.06359004974365,12.0036182403564,3.42771625518799,12.0,0.0,199.894073486328,0.0,2.85837030410767,-39.3554840087891,12.0,0.0,0.0,0.0,-0.378121942281723,0.0,,4.93645620346069,516.064147949219,19.0,0.434126824140549,1047.22131347656,1.0,0.0,2.0,30.258451461792,0.0,0.0,0.0,0.0,19.2254047393799,42.0,0.0,13.1177234649658,6.0,21.7027339935303,0.253436774015427,1.39123392105103,0.248061463236809,4.0,0.0,11.2046709060669,10.6837606430054,0.325880169868469,29.0,9.59919834136963,5.75778532028198,0.206896551724138,0.0,0.0,1.0,0.0,7.59811925888062,159.270263671875,0.0710213854908943,0.0,0.0,6.24378967285156,-323.198638916016,33.1565551757812,29.0,1.0,0.37448787689209,-28.8581848144531,0.0,38.1706161499023,3.96862125396729,33.7749366760254,2.87758421897888,3.75809693336487,46.2801399230957,0.0,5.59574365615845,13.3384475708008,49.722240447998,86.8891677856445,0.0,7.62748765945435,3.5856,29.0,44.6050262451172,1862.4814453125,16.1613292694092,0.0,136.0,2163.16943359375,0.0,1.0,2951.74438476562,9.06597995758057,58.1174468994141,0.0,4.85926198959351,3135.26538085938,49.0,3.10999989509583,6.50876235961914,0.0,0.0,2883.888671875,4.69231748580933,0.711455285549164,0.498674958944321,3.0910267829895,0.0,6.64349460601807,-0.409012377262115,1.0,2.1231734752655,0.458566069602966,646.380554199219,0.0,-0.0707837417721748,2.0,1.13411295413971,0.278423577547073,0.118495516479015,0.5,0.0,-0.245933249592781,298.858551025391,0.0,0.695627570152283,0.0,0.38702991604805,0.0,1487.98498535156,11.0,0.0,69.6139373779297,1.99100005626678,0.0,0.296215116977692,523.0,0.0974775850772858,-0.601093530654907,0.0,0.0998776853084564,-0.0536712296307087,0.0,1.49379348754883,5.0,0.111945398151875,0.0,5.0,0.337267220020294,1.0,0.0,5.0,0.881504476070404,0.0,0.0,6.0,3.0,0.703784883022308,0.260687857866287,1.4281530380249,0.0,0.0,0.0412651039659977,90.1322860717773,0.0,48.0,0.0,0.0,0.0,378.414184570312,767.895690917969,7.0,22.1876049041748,0.0,0.0,0.0,0.0,15.5708599090576,23.84543800354,0.710176825523376,0.0,0.0,0.168985530734062,0.0,0.0,114.407402038574,0.0883537232875824,11.0,0.0,0.0,0.0,34.9688529968262,0.0,0.859184503555298,0.0,103.2562
-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%2C1-4H3,6.0,261.622993469238,19.0,3.0,2.0,0.264784634113312,1.38269996643066,11.9985160827637,0.0,1.19247663021088,3.0,17.0526315789474,0.0,1.34450352191925,8.3232,1.0,3.0,2.09784436225891,4.23140495867769,5.0,656.0,2.8262927532196,6.0,0.0,5.24792766571045,0.0,1.91185927391052,1339.0400390625,1.0,0.22821244597435,10.9872703552246,194.055252075195,88.0,1.05623698234558,-280.1396484375,3.34055924415588,11.5683069229126,5.685631275177,6.0,0.0,89.6317520141602,0.0,6.07466793060303,-27.2475700378418,8.0,0.0,0.0,0.0,-0.382300406694412,0.0,29.5400009155273,4.72395372390747,379.869445800781,9.0,0.0,548.382446289062,1.0,0.0,4.0,16.5052070617676,0.0,0.0,0.0,0.0,14.4138488769531,30.0,0.0,9.061279296875,7.0,17.0526313781738,0.0680413842201233,2.28885698318481,0.30227729678154,10.0,0.0,7.38270711898804,8.32320022583008,0.155437618494034,19.0,6.10669851303101,4.23140478134155,0.368421052631579,0.0,0.0,1.0,0.0,4.96095943450928,111.373092651367,0.208318993449211,0.0,0.0,3.70714950561523,-160.779052734375,29.3245544433594,19.0,1.0,0.328100383281708,-15.6380529403687,0.0,28.6216793060303,2.11238074302673,22.446569442749,1.07599794864655,2.84527063369751,29.0003128051758,1.0,5.04876184463501,5.37721061706543,37.5887413024902,43.117000579834,0.0,7.59963750839233,3.1641,19.0,39.3945808410645,1295.8232421875,12.8283252716064,0.0,88.0,1475.65734863281,0.0,0.0,1995.96520996094,7.05207300186157,45.9534454345703,0.0,3.32120227813721,2248.52416992188,41.0,2.67000007629395,4.90519046783447,0.0,0.0,2160.61840820312,3.4034059047699,0.434747338294983,0.431503623723984,2.44951915740967,0.0,4.88359355926514,-0.221941351890564,1.0,1.62706816196442,0.200000002980232,530.807678222656,0.0,-0.0808344781398773,1.0,0.77486264705658,0.173467963933945,0.0751265808939934,0.5,0.0,-0.14359675347805,185.814193725586,0.0,0.346379935741425,0.0,0.43287256360054,0.0,828.522094726562,7.0,0.0,43.7527770996094,2.08100008964539,0.0,0.338119715452194,231.0,0.0240562614053488,-0.488112211227417,0.0,0.0518248938024044,-0.0474758632481098,0.0,1.09599566459656,3.0,0.158021047711372,0.0,3.0,0.328294843435287,0.0,0.0,3.0,0.924873411655426,0.0,0.0,7.0,1.0,0.661880314350128,0.117052786052227,0.955495476722717,0.0,0.0,0.0287584885954857,37.7682304382324,0.0,29.54,0.0,0.0,0.0,218.016448974609,314.730224609375,3.0,9.47274494171143,0.0,0.0,0.0,0.0,4.37048530578613,11.2832078933716,0.613974988460541,0.0,0.0,0.0,0.0,0.0,82.6396026611328,0.135511517524719,4.0,0.0,0.0,0.0,34.9693794250488,0.0,0.719186186790466,2.0,80.101
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.0,373.727994918823,13.0,0.0,0.0,0.195450514554977,2.87529993057251,11.9988651275635,0.0,1.34710717201233,2.0,13.0,0.0,5.41833448410034,4.48148148148148,0.0,4.0,3.47051763534546,4.1522491349481,2.0,248.0,3.11068367958069,0.0,0.0,4.70043992996216,0.0,8.26735019683838,205.089996337891,1.0,0.455169320106506,8.42396640777588,278.684631347656,60.0,0.25,-408.777587890625,4.18578910827637,13.0214252471924,0.0,0.0,0.0,40.8236694335938,0.0,0.5,-40.0711822509766,6.0,0.0,0.400000005960464,0.0,-0.287688881158829,0.0,54.5699996948242,3.67474341392517,192.783157348633,5.0,1.5,282.776397705078,2.0,0.0,2.0,11.7369756698608,0.0,1.0,0.0,0.0,10.6986703872681,17.0,0.0,5.74914741516113,5.0,13.0,0.0,0.854647278785706,0.379828125238419,13.0,0.0,5.98896408081055,4.48148155212402,0.0,12.0,3.98449015617371,4.15224933624268,0.416666666666667,0.0,0.0,4.0,0.0,1.58406031131744,131.390823364258,0.101454265415668,0.0,1.0,1.17221164703369,-192.725463867188,25.2584495544434,12.0,0.0,0.298220306634903,-18.8922710418701,0.0,123.689979553223,0.433012694120407,37.9461097717285,0.0,3.93712306022644,95.7728805541992,1.0,3.31286859512329,4.36965942382812,131.981796264648,77.3136215209961,0.0,3.70475006103516,3.6512,12.0,65.9625015258789,793.076232910156,11.5772085189819,0.0,60.0,858.232055664062,0.0,0.0,1088.31823730469,5.68663454055786,29.0055503845215,0.0,3.19965934753418,851.012023925781,20.0,0.910000026226044,6.61643362045288,0.0,0.0,579.505065917969,4.15257549285889,0.739598512649536,0.53009819984436,1.05312252044678,0.0,0.0,-0.663879036903381,1.0,0.728197395801544,1.5,394.154174804688,1.0,0.540416538715363,0.0,0.27329483628273,-0.281187504529953,0.163984954357147,0.5,0.0,-0.161739096045494,-85.9014739990234,0.0,0.0,0.0,0.518788635730743,0.0,691.553955078125,5.0,0.0,51.8081550598145,2.26600003242493,0.0,0.591100037097931,114.0,0.0,-0.867031872272491,2.0,0.0,-0.0849924013018608,0.0,2.49692630767822,0.0,0.310289740562439,0.465451836585999,4.0,0.61237245798111,0.0,0.0,4.0,0.836015045642853,0.0,0.20412415266037,5.0,3.0,0.408899962902069,0.13903820514679,0.599778831005096,0.0,0.0,0.024894542992115,20.4505195617676,0.0,54.57,0.0,0.0,0.0,90.8910446166992,133.319961547852,0.0,5.53360557556152,0.0,0.0,0.0,0.0,0.0,0.0,3.33353495597839,0.0,0.0,1.01420485973358,0.747574687004089,0.0,58.2458992004395,1.32844984531403,0.0,0.0,0.0,0.584445416927338,78.91943359375,0.0,0.832916975021362,0.0,58.7885
-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%2C1-2H3,12.0,416.149989128113,29.0,0.0,1.0,0.149161353707314,3.34669995307922,11.8500003814697,2.0,1.39794862270355,2.0,23.6586888657648,1.0,2.49684023857117,10.08,2.0,3.0,2.70376133918762,5.43751795461074,2.0,2425.0,3.17473649978638,12.0,0.0,5.85798120498657,1.0,11.2004013061523,1589.06994628906,1.0,0.267464101314545,20.8114490509033,408.469757080078,152.0,0.5,-840.444152832031,1.55050039291382,10.3233079910278,2.40250897407532,12.0,0.0,207.820053100586,0.0,3.86244177818298,-58.7454833984375,15.0,0.0,2.0,0.0,-0.307072520256042,0.0,59.3199996948242,4.54064416885376,317.921783447266,13.0,0.200000002980232,654.137817382812,2.0,0.0,2.0,18.5771007537842,0.16666667163372,1.0,0.547409534454346,1.0,21.1814346313477,42.0,0.496193736791611,13.7344188690186,7.0,23.6586894989014,1.1016058921814,1.59599232673645,0.189482748508453,6.0,0.0,13.0147409439087,10.0799999237061,1.40459990501404,31.0,9.9403142929077,5.82579278945923,0.225806451612903,0.0,0.0,3.0,0.0,7.96026802062988,296.708984375,0.0766881927847862,0.0,0.0,6.40257167816162,-610.491516113281,27.170726776123,31.0,0.0,0.371305525302887,-42.6722221374512,0.0,48.6109466552734,3.88840484619141,37.3119049072266,2.62241744995117,4.8864049911499,58.3771896362305,3.0,7.09278106689453,15.2720460891724,52.5467910766602,161.841247558594,0.0,9.59420013427734,6.31708,31.0,55.7862701416016,1826.70385742188,17.2459125518799,0.0,152.0,2142.56469726562,0.0,0.0,2762.05981445312,9.64611625671387,59.1452751159668,0.0,3.94341039657593,2703.07104492188,47.0,3.10999989509583,8.33999919891357,0.0,0.0,2595.4443359375,5.13575649261475,0.631684482097626,0.596653938293457,3.31092739105225,0.0,9.42908191680908,-0.288121998310089,0.875,2.31452298164368,0.534522473812103,564.55029296875,2.6482093334198,-0.061634935438633,2.0,1.10724103450775,0.16561795771122,0.222801670432091,0.466666668653488,0.0,-0.136566579341888,-90.5479736328125,3.0,0.525345504283905,0.0,0.429989129304886,0.16666667163372,1494.58190917969,14.0,0.512891709804535,77.3225860595703,4.00799989700317,0.407229274511337,0.562327265739441,703.0,0.576754927635193,-1.15701258182526,0.0,0.640931010246277,-0.0808730274438858,0.0,2.70853662490845,4.0,0.129923895001411,0.16666667163372,4.0,0.483302026987076,1.0,0.0,4.0,0.777198314666748,0.0,0.136082768440247,7.0,2.0,0.437672764062881,0.300371795892715,0.900530576705933,0.0,0.0,0.0255744997411966,90.8916625976562,0.0,59.32,0.0,1.0,0.0,230.935684204102,475.16015625,8.0,13.4942483901978,0.0,0.0,0.0,0.0,10.2044124603271,19.6294040679932,1.84618031978607,0.0,1.39207708835602,0.58428817987442,0.16666667163372,0.0,118.564903259277,0.225947737693787,12.0,0.0,1.0,0.096225045621395,34.969856262207,0.0,0.767951786518097,1.0,107.912
-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%29,6.0,317.066992759705,21.0,1.0,0.0,0.185599327087402,1.11790001392365,11.9885129928589,0.0,1.38442230224609,3.0,17.3553719008264,0.0,1.27205157279968,7.05078125,1.0,6.0,1.86974239349365,4.05,3.0,915.0,1.92393565177917,6.0,0.0,5.39231729507446,0.0,1.24970042705536,805.080017089844,2.0,0.366735994815826,16.3298854827881,291.498840332031,108.0,0.5,-526.568664550781,4.55095148086548,10.5567970275879,1.06365919113159,6.0,0.0,94.0603332519531,0.0,2.97564768791199,-48.2861061096191,10.0,0.70710676908493,0.0,0.0,-0.335412532091141,0.0,,5.18118906021118,306.946441650391,15.0,0.0,554.473510742188,2.0,0.0,2.0,21.2625541687012,0.0,0.0,0.0,0.0,15.7316865921021,32.0,0.078567422926426,9.79060173034668,3.0,17.3553714752197,0.315898060798645,0.853402316570282,0.167271435260773,6.0,0.0,9.59767055511475,7.05078125,0.603152692317963,22.0,6.91688203811646,4.05000019073486,0.136363636363636,0.0,0.0,2.0,0.0,6.49101209640503,174.446090698242,0.0522601529955864,0.0,0.0,4.12562656402588,-315.122528076172,22.2476902008057,22.0,2.0,0.362969756126404,-28.8965911865234,0.0,39.8288803100586,3.07228994369507,28.2292327880859,1.65272998809814,3.65136551856995,44.6234588623047,1.0,6.79193878173828,12.7449598312378,44.5125389099121,140.392181396484,0.0,8.59389019012451,3.0873,22.0,56.1704788208008,1388.92944335938,12.8896455764771,0.0,108.0,1622.19384765625,0.0,1.0,2274.90991210938,6.92212057113647,41.6143074035645,0.0,2.73152327537537,2192.85986328125,34.0,2.00999999046326,5.62123441696167,1.0,0.0,2039.75610351562,3.12200856208801,0.574943542480469,0.543730437755585,2.39520812034607,0.696238338947296,6.05824279785156,-0.414250105619431,1.0,1.28845059871674,0.0,458.053070068359,0.0,0.399855703115463,3.0,0.822535634040833,-0.441376090049744,0.234594851732254,0.5,0.0,0.21503446996212,15.4476041793823,0.0,0.364492654800415,0.0,0.477722108364105,0.0,1081.04223632812,9.0,0.0,69.5486602783203,2.11100006103516,0.0353553406894207,0.487093567848206,333.0,0.0882791131734848,-0.879894495010376,0.0,0.145135462284088,-0.0806859210133553,0.0,2.06331372261047,3.0,0.163991138339043,0.0,6.0,0.37306547164917,0.0,1.0,6.0,0.765405118465424,1.0,0.0,3.0,0.0,0.512906432151794,0.335351318120956,0.926523387432098,0.0,1.0,0.0355296544730663,48.0208206176758,0.0,73.21,1.0,0.0,0.0,183.690628051758,331.822052001953,3.0,12.7244749069214,0.0,1.0,0.0,0.0,1.98270320892334,9.84980869293213,0.995753526687622,0.5,0.0,0.649819850921631,0.0,0.0,82.7414016723633,0.0752226859331131,6.0,0.0,0.0,0.0,34.969856262207,1.0,0.947393000125885,1.0,75.8302
-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%2C1-5H3,6.0,283.183997154236,19.0,2.0,0.0,0.201694160699844,2.0171000957489,11.8900003433228,1.0,1.54048383235931,2.0,17.0526315789474,0.0,1.90711963176727,7.69526627218935,2.0,4.0,2.66581845283508,5.47919143876338,7.0,720.0,2.37209272384644,6.0,0.0,5.24792766571045,0.0,4.06869220733643,1258.06994628906,0.0,0.299359709024429,16.7143115997314,90.6593475341797,90.0,1.54871988296509,-138.630279541016,2.43546485900879,9.67841529846191,3.25366878509521,6.0,0.5,148.32194519043,0.0,5.53954696655273,-11.9776315689087,9.0,0.0,0.0,1.0,-0.309417396783829,0.0,95.370002746582,4.99172258377075,542.202392578125,11.0,1.5,829.100036621094,0.0,0.0,5.0,19.0960693359375,0.0,0.0,0.0,0.0,14.4662551879883,26.0,0.0,8.8979959487915,7.0,17.0526313781738,0.0680413842201233,0.959349751472473,0.374835550785065,9.0,0.0,8.19718456268311,7.69526624679565,0.155437618494034,19.0,5.50829362869263,5.47919130325317,0.368421052631579,0.0,0.0,0.0,0.0,4.7468409538269,57.374828338623,0.0573969073593616,0.0,1.0,3.09187316894531,-87.7337951660156,37.6853485107422,19.0,0.0,0.273282736539841,-7.58018445968628,2.0,33.8215484619141,2.04244256019592,33.8517189025879,1.26112627983093,3.01612949371338,43.4697799682617,1.0,4.7674298286438,9.48984336853027,41.4071273803711,42.2350158691406,0.0,5.52602338790894,4.2353,19.0,41.7638168334961,1001.29431152344,13.7544717788696,0.0,90.0,1111.78576660156,0.0,1.0,1464.86462402344,8.89717674255371,46.2586517333984,0.0,6.26511764526367,1459.27624511719,40.0,2.00999999046326,7.16955280303955,0.0,0.0,1386.63256835938,4.55974721908569,0.543546617031097,0.692153334617615,3.38412761688232,0.0,2.94168281555176,-0.45906063914299,0.800000011920929,1.54264938831329,0.0,590.626708984375,0.0,0.413914769887924,0.0,0.986797273159027,-0.362432897090912,0.066736564040184,0.444444447755814,0.0,0.218080326914787,451.543029785156,0.0,0.517177760601044,0.0,0.575047731399536,0.0,967.730346679688,8.0,0.0,31.0736999511719,3.07500004768372,0.0,0.143252998590469,266.0,0.0144337564706802,-0.219053030014038,0.0,0.0286596473306417,-0.0189261417835951,0.0,1.91957592964172,3.0,0.195726349949837,0.176776692271233,6.0,0.16666667163372,0.0,0.0,6.0,0.933263421058655,0.0,0.0,7.0,3.0,0.856746971607208,0.175825655460358,1.31008088588715,0.0,0.0,0.0301741566509008,74.5695037841797,0.0,95.37,0.0,0.0,0.0,343.139129638672,524.705688476562,1.0,12.0851716995239,0.0,0.0,0.0,0.0,0.646330416202545,3.08086538314819,1.44108521938324,0.0,0.0,1.33699715137482,0.111803397536278,0.0,81.5680999755859,0.0577350258827209,2.0,0.0,0.0,0.0,31.9720726013184,0.0,0.735402762889862,0.0,79.249
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,6.0,231.217000007629,14.0,2.0,0.0,0.420945674180984,2.14450001716614,11.8500003814697,0.0,1.2886403799057,2.0,12.0714285714286,0.0,5.49251508712769,5.77777777777778,0.0,1.0,7.34266519546509,3.96,4.0,316.0,6.21160078048706,6.0,0.0,4.80735492706299,0.0,4.59888029098511,659.039978027344,0.0,0.102512523531914,13.0635576248169,180.197052001953,64.0,0.200000002980232,-146.065277099609,3.51250004768372,12.5554723739624,3.10698246955872,6.0,0.0,77.8012237548828,0.0,0.447213590145111,-11.0270843505859,8.0,0.0,0.0,1.0,-0.34125080704689,0.0,76.4300003051758,5.35234975814819,315.637908935547,6.0,0.0,255.851806640625,0.0,0.0,2.0,13.0522661209106,0.0,0.0,0.0,0.0,10.4413108825684,17.0,0.0,6.69961881637573,5.0,12.0714282989502,0.102062076330185,0.631442546844482,0.327202469110489,8.0,0.0,5.62237358093262,5.77777767181396,0.0721687823534012,14.0,4.21332597732544,3.96000003814697,0.357142857142857,0.0,0.0,0.0,0.0,3.11491703987122,89.3479995727539,0.0483361817896366,0.0,1.0,2.0809338092804,-72.4242706298828,24.6541042327881,14.0,0.0,0.262971967458725,-5.467613697052,0.0,32.6803894042969,0.98559856414795,31.7858638763428,0.594861328601837,1.93680453300476,41.3203964233398,0.0,2.85430860519409,8.15768718719482,34.0891990661621,8.34430694580078,0.0,2.7887110710144,4.7952,14.0,27.1707897186279,1015.64862060547,11.0003433227539,0.0,64.0,1125.796875,0.0,0.0,1407.27368164062,9.00868606567383,37.8338966369629,0.0,4.27442836761475,1269.15893554688,29.0,2.11999988555908,10.2958879470825,0.0,0.0,1019.22009277344,8.20757389068604,0.152647241950035,0.546111524105072,5.65989065170288,0.0,0.0,-0.083590880036354,1.0,3.38220000267029,0.0,487.490661621094,0.0,0.0125428251922131,0.0,1.82041966915131,-0.0109102427959442,0.0168287996202707,0.5,0.0,0.00173615640960634,135.440856933594,0.0,1.00565886497498,0.0,0.479556888341904,0.0,401.917083740234,7.0,0.0,24.0793495178223,3.66199994087219,0.0,0.363421440124512,170.0,0.0320750139653683,-0.294584482908249,0.0,0.039283711463213,-0.0222394242882729,0.0,1.13090085983276,1.0,0.125902980566025,0.176776692271233,3.0,0.0,0.0,0.0,3.0,0.983171224594116,0.0,0.0,5.0,1.0,0.636578559875488,0.218346014618874,0.51600193977356,0.0,0.0,0.0263238102197647,42.7196159362793,0.0,76.43,0.0,0.0,1.0,156.504302978516,126.86026763916,5.0,6.4717698097229,0.0,0.0,0.0,0.0,7.15874099731445,3.44160127639771,3.39741611480713,0.0,0.0,0.110972538590431,0.580947518348694,0.0,72.3348007202148,0.0,6.0,0.0,0.0,0.0,31.9730739593506,0.0,0.797505617141724,0.0,68.977
-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%29,6.0,222.203996658325,16.0,2.0,0.0,,0.391799986362457,11.9962186813354,0.0,,0.0,12.4567474048443,0.0,0.94354808330536,6.07438016528926,1.0,3.0,1.20997631549835,3.49519890260631,3.0,459.0,1.28226053714752,6.0,0.0,5.0,0.0,0.153507232666016,660.039978027344,0.0,0.199127539992332,,,78.0,0.0,,,11.4480514526367,1.25351905822754,6.0,0.0,,0.0,1.70914804935455,,9.0,0.0,0.0,0.0,-0.366386115550995,0.0,,6.25758361816406,,12.0,0.0,,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,11.3804693222046,21.0,0.0,7.7708568572998,2.0,12.4567470550537,0.185395404696465,,,3.0,0.0,6.64261770248413,6.07438039779663,0.203614637255669,17.0,5.33859014511108,3.49519896507263,0.117647058823529,0.0,0.0,0.0,0.0,4.31372308731079,,,0.0,0.0,3.08332085609436,,19.7276916503906,17.0,0.0,,,0.0,24.036678314209,1.59447717666626,21.6682167053223,0.992761492729187,1.87561523914337,29.3897457122803,0.0,2.97497844696045,,31.3908805847168,,0.0,3.57279539108276,3.2695,17.0,21.8246440887451,1093.02758789062,9.82838535308838,0.0,78.0,1227.20629882812,0.0,1.0,1574.22058105469,6.05270099639893,35.3923072814941,0.0,,1459.92895507812,29.0,2.33999991416931,4.45836496353149,1.0,0.0,1111.70959472656,3.29184412956238,0.322891980409622,,2.21097350120544,0.0,3.14734530448914,-0.164527058601379,0.800000011920929,1.46519470214844,0.25,,0.0,-0.0672471523284912,3.0,0.568450570106506,0.0325915552675724,,0.444444447755814,0.0,0.109154462814331,,0.0,0.28918269276619,0.0,,0.0,,8.0,0.0,,3.7739999294281,0.0,,238.0,0.0945750176906586,,0.0,0.10809437930584,,0.0,0.811611413955688,1.0,,0.0,4.0,0.19245009124279,0.0,1.0,4.0,,0.0,0.0,2.0,1.0,,,,0.0,1.0,,,0.0,67.12,1.0,0.0,1.0,,,5.0,,0.0,1.0,0.0,0.0,6.45515155792236,8.00344467163086,0.379690766334534,0.0,0.0,,0.0,0.0,42.0199012756348,0.0931186228990555,2.0,0.0,0.0,0.0,31.9720726013184,1.0,,6.0,67.2758
-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%29,11.0,337.224991798401,26.0,7.0,1.0,0.157860830426216,-0.600399971008301,11.9961566925049,1.0,1.30553114414215,2.0,19.3222354340071,0.0,2.15444278717041,7.78799351000541,1.0,6.0,2.86790466308594,3.56033324375168,7.0,1601.0,3.53887033462524,6.0,0.0,5.70043992996216,0.0,0.360480159521103,2159.07006835938,2.0,0.290362358093262,19.4584655761719,198.495178222656,144.0,0.0,-416.248291015625,3.43920850753784,10.9861907958984,2.00016760826111,6.0,0.0,158.405029296875,0.0,0.897316217422485,-38.3589859008789,13.0,0.0,0.0,0.0,-0.35058930516243,0.0,,4.42482376098633,461.190338134766,10.0,0.0,967.125244140625,0.0,0.0,1.0,23.7443027496338,0.288675129413605,0.0,0.16666667163372,1.0,18.4219207763672,47.0,0.0,12.4904022216797,4.0,19.3222351074219,0.375888139009476,1.19576632976532,0.187567189335823,2.0,0.0,11.6332807540894,7.78799343109131,0.775881409645081,29.0,9.78349113464355,3.80580282211304,0.137931034482759,0.0,0.0,1.0,0.0,8.14951515197754,130.944396972656,0.0614522397518158,0.0,0.0,6.77823734283447,-274.592987060547,35.2959671020508,29.0,3.0,0.303557962179184,-25.3048686981201,0.0,30.9054145812988,5.23650789260864,32.0737266540527,3.99460816383362,4.92870712280273,45.2606315612793,2.0,7.74906301498413,14.6129302978516,53.0220603942871,160.997680664062,0.0,11.5133409500122,1.198,29.0,52.8895721435547,1812.80004882812,14.9495706558228,0.0,144.0,2209.5986328125,0.0,2.0,3108.82080078125,9.3375186920166,55.7060317993164,1.0,3.64976978302002,3467.37353515625,50.0,2.77999997138977,7.38068819046021,1.0,0.0,3099.75439453125,5.49305438995361,0.659746408462524,0.584977805614471,3.94646501541138,0.94494080543518,10.7566661834717,-0.242021694779396,0.857142865657806,2.84948754310608,0.0,498.687835693359,0.0,-0.129058614373207,2.0,1.86750531196594,-0.146106049418449,0.244052171707153,0.461538463830948,0.0,0.288331657648087,262.695190429688,0.0,1.21023750305176,0.0,0.416995406150818,0.288675129413605,1383.37353515625,12.0,0.129099443554878,62.1032867431641,1.85500001907349,0.0,0.300893634557724,558.0,0.215902388095856,-0.630979895591736,0.0,0.357806622982025,-0.058147381991148,0.0,1.97935700416565,4.0,0.129117384552956,0.0,3.0,0.63663649559021,0.0,0.0,5.0,0.755947828292847,1.0,0.0,4.0,0.0,0.699106395244598,0.313235431909561,1.46603989601135,0.0,1.0,0.0359933637082577,75.1717529296875,0.0,69.81,2.0,0.0,0.0,304.240600585938,637.99853515625,2.0,15.6637725830078,0.0,0.0,0.0,0.0,10.8488063812256,20.277099609375,0.95981878042221,0.685006737709045,0.0,0.365451097488403,0.0,0.0,96.1724014282227,0.193468108773232,6.0,0.0,0.0,0.0,18.9984073638916,1.0,0.79376345872879,3.0,91.3241
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,172.14599609375,14.0,10.0,0.0,0.364110440015793,-0.993799984455109,11.8999996185303,0.0,1.42632043361664,0.0,9.2421875,0.0,1.10406935214996,3.86776859504132,0.0,2.0,1.87841093540192,1.64828303850156,4.0,271.0,2.6114501953125,0.0,0.0,4.80735492706299,0.0,0.987638413906097,1114.02001953125,0.0,0.097245916724205,10.003023147583,16.0813541412354,76.0,0.0,-12.1748828887939,1.14746129512787,10.3902502059937,0.0,0.0,0.0,46.3096237182617,0.0,0.0,-2.12545323371887,7.0,0.0,0.0,0.0,-0.276660978794098,0.0,,7.34404706954956,403.614349365234,4.0,0.0,305.568634033203,0.0,0.0,0.0,13.6731672286987,0.0,0.0,0.0,0.0,9.3804693222046,22.0,0.0,6.94948959350586,0.0,9.2421875,0.222222223877907,0.681125640869141,0.268410414457321,0.0,0.0,5.99413299560547,3.86776852607727,0.371211022138596,16.0,5.39393424987793,1.64828300476074,0.0,0.0,0.0,0.0,0.0,4.74499130249023,6.74927568435669,0.0680919736623764,0.0,0.0,4.10802173614502,-5.10974597930908,25.8241405487061,16.0,2.0,0.345138698816299,-0.892043590545654,0.0,14.7199764251709,2.5777428150177,16.9971122741699,1.87205219268799,1.82649207115173,23.3294811248779,0.0,3.26907587051392,6.63698196411133,23.0247287750244,6.33227252960205,0.0,4.82355833053589,1.8584,16.0,16.6647415161133,1050.43823242188,8.96549510955811,0.0,76.0,1243.03466796875,0.0,3.0,1743.30078125,6.16923141479492,36.6558609008789,0.0,2.68491578102112,1684.17346191406,34.0,2.55999994277954,4.78169775009155,0.0,0.0,1126.13073730469,3.91961240768433,0.162430375814438,0.556878507137299,3.16491675376892,0.0,1.0,-0.0821050181984901,0.75,2.56391787528992,0.0,413.363433837891,0.0,-0.0609587766230106,2.0,1.51187324523926,0.0812335163354874,0.0150877712294459,0.428571432828903,0.0,-0.0232678279280663,387.532989501953,0.0,1.03820252418518,0.0,0.524303197860718,0.0,317.743499755859,6.0,0.0,15.798620223999,2.5699999332428,0.0,0.0383167006075382,170.0,0.136803403496742,-0.0290088336914778,0.0,0.205669313669205,-0.00506427185609937,0.0,0.605498850345612,0.0,0.0588592812418938,0.0,2.0,0.191638320684433,0.0,0.0,2.0,0.98491221666336,0.0,0.0,0.0,0.0,0.96168327331543,0.247623205184937,0.728071868419647,0.0,0.0,0.0325787626206875,24.1691207885742,0.0,6.48,0.0,0.0,0.0,169.395202636719,128.245834350586,0.0,5.73856925964355,0.0,0.0,0.0,0.0,14.8473701477051,8.50282955169678,0.381720691919327,0.333333343267441,0.0,1.16146242618561,0.0,0.0,54.1688003540039,0.104056939482689,2.0,0.0,0.0,0.0,14.0040864944458,0.0,0.732963860034943,6.0,52.5584
-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%2C1-2H3,12.0,411.991991996765,22.0,0.0,2.0,0.231605246663094,2.53690004348755,11.8500003814697,1.0,1.21505427360535,3.0,18.3402646502836,0.0,1.93664383888245,7.71349862258953,1.0,3.0,2.17081260681152,4.30839002267574,2.0,993.0,2.56192755699158,12.0,0.0,5.45943164825439,0.0,6.43586158752441,1059.05004882812,1.0,0.303270369768143,13.3084630966187,285.588470458984,112.0,0.5,-457.390594482422,3.39686512947083,12.0665073394775,2.46885371208191,12.0,0.0,120.89688873291,0.0,2.92173647880554,-31.4739398956299,10.0,0.0,0.5,0.0,-0.371004849672318,0.0,46.5299987792969,5.514732837677,314.662902832031,6.0,0.0,503.955383300781,0.0,0.0,2.0,18.7631340026855,0.0,1.0,0.0,0.0,16.3280620574951,36.0,0.0,10.335259437561,5.0,18.3402652740479,0.16666667163372,1.6263974905014,0.392120212316513,8.0,0.0,9.81021308898926,7.71349859237671,0.25,23.0,7.67780923843384,4.30839014053345,0.217391304347826,0.0,0.0,2.0,0.0,5.86328792572021,171.424880981445,0.122207768261433,0.0,0.0,4.49943161010742,-274.549346923828,22.9453125,23.0,0.0,0.418977797031403,-18.892276763916,0.0,110.83959197998,3.01444935798645,35.6337203979492,1.9277560710907,4.58840990066528,58.7098159790039,1.0,6.98256731033325,6.46354818344116,63.1484680175781,62.5180549621582,0.0,9.56938934326172,4.3991,23.0,51.2867317199707,1688.42395019531,15.3877849578857,0.0,112.0,1951.64965820312,0.0,0.0,2718.20922851562,8.3789529800415,49.0946884155273,0.0,5.2185173034668,2865.59838867188,38.0,2.77999997138977,7.00961065292358,1.0,0.0,2612.85302734375,4.21947526931763,0.402813315391541,0.4180868268013,2.61257028579712,0.333333343267441,3.91424512863159,-0.179166406393051,1.0,1.94318199157715,0.81649661064148,537.733337402344,3.14734530448914,-0.100788466632366,1.0,1.28193199634552,0.129028648138046,0.104153119027615,0.5,0.0,0.0135192386806011,29.0744247436523,0.0,0.651617705821991,0.0,0.377989709377289,0.0,961.346008300781,9.0,0.0,50.2370758056641,2.63299989700317,0.0,0.475781470537186,337.0,0.0555555559694767,-0.761998414993286,2.0,0.136886715888977,-0.0524345971643925,0.0,2.07462286949158,4.0,0.189310237765312,0.096225045621395,3.0,0.733301997184753,0.0,1.0,3.0,0.895846903324127,0.0,0.164266422390938,5.0,1.0,0.524218559265137,0.114254020154476,0.839573919773102,0.0,1.0,0.0312587954103947,52.7298164367676,0.0,46.53,1.0,0.0,0.0,188.876846313477,302.499908447266,8.0,11.2625970840454,0.0,0.0,0.0,0.0,8.69190216064453,15.5898456573486,1.32889437675476,0.0,3.26598644256592,0.0,0.0279508493840694,0.0,100.894401550293,0.145252838730812,10.0,0.0,0.0,0.0232923738658428,78.9193344116211,1.0,0.688962519168854,1.0,92.5108
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.0,211.044996261597,14.0,0.0,0.0,0.192818626761436,0.470899999141693,11.996319770813,0.0,1.35157227516174,4.0,14.0,0.0,0.552688717842102,6.47750865051903,1.0,6.0,0.579788684844971,5.48096885813149,1.0,332.0,0.43774488568306,0.0,0.0,4.80735492706299,0.0,0.221746817231178,494.070007324219,2.0,0.458035498857498,13.2000188827515,114.461524963379,60.0,1.06486093997955,-187.415954589844,3.41006970405579,7.28969812393188,1.14297616481781,0.0,0.0,75.9478607177734,0.0,2.42946577072144,-28.2716083526611,8.0,0.0,0.0,0.0,-0.319486886262894,0.0,80.870002746582,3.17193746566772,372.208526611328,10.0,1.85314404964447,609.443359375,0.0,0.0,4.0,20.3902912139893,0.0,0.0,0.0,0.0,11.1902341842651,17.0,0.0,6.4696741104126,6.0,14.0,0.0,0.810573816299438,0.238703936338425,14.0,0.0,5.57618522644043,6.47750854492188,0.0,13.0,4.05002927780151,5.48096895217896,0.461538461538462,0.0,0.0,0.0,0.0,2.31682276725769,55.7049942016602,0.0614070184528828,0.0,1.0,1.12076044082642,-91.2097320556641,31.2716903686523,13.0,0.0,0.38592866063118,-13.7589445114136,0.0,24.2972278594971,0.520220041275024,24.7335586547852,0.343443363904953,2.51063656806946,28.4861698150635,0.0,3.20971894264221,9.2385482788086,24.47487449646,115.028663635254,0.0,2.57801580429077,1.4807,13.0,20.7845134735107,395.755310058594,8.69799613952637,0.0,60.0,409.79345703125,0.0,0.0,493.082916259766,4.01046085357666,29.4303092956543,0.0,3.15089654922485,467.021514892578,27.0,1.46000003814697,2.63429951667786,0.0,0.0,411.927642822266,1.57733941078186,0.831988573074341,0.515651524066925,0.75281822681427,0.16666667163372,0.5,-0.763272225856781,1.0,0.340150713920593,2.42946577072144,371.641387939453,0.0,0.666885256767273,2.0,0.0879847630858421,-0.412969946861267,0.236358627676964,0.5,0.0,0.215046420693398,257.747009277344,0.0,0.0461396239697933,0.0,0.449992120265961,0.0,796.859313964844,7.0,0.0,48.6618995666504,0.0430000014603138,0.0,0.235193282365799,159.0,0.0,-0.385098606348038,0.0,0.0,-0.0580919422209263,0.0,1.50412690639496,0.0,0.279719978570938,0.176776692271233,6.0,0.0,1.0,0.0,6.0,0.763641357421875,0.0,0.0,6.0,4.0,0.764806747436523,0.274916797876358,1.25227224826813,0.0,0.0,0.0418975688517094,39.152271270752,0.0,80.87,0.0,0.0,0.0,181.142730712891,296.597839355469,0.0,9.92334461212158,0.0,0.0,0.0,0.0,0.0,2.0,0.348629206418991,0.0,0.0,0.308186054229736,0.0186432246118784,0.0,49.6941986083984,0.0,2.0,0.0,0.0,0.0,30.973762512207,0.0,0.870352923870087,0.0,48.4825
-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%29,0.0,254.183994293213,20.0,12.0,0.0,0.166773527860641,-3.40750002861023,11.9779033660889,0.0,1.30473363399506,12.0,20.0,0.0,0.109956599771976,15.39,1.0,5.0,0.0777510553598404,19.0588235294118,3.0,1296.0,0.0549782998859882,0.0,0.0,5.32192802429199,0.0,11.6110563278198,2120.05004882812,1.0,0.258078664541245,17.3385238647461,132.135848999023,78.0,0.0,-250.395217895508,2.38900899887085,7.62052345275879,1.55799615383148,0.0,0.0,162.177795410156,1.0,0.5,-32.5056304931641,17.0,0.0,0.0,0.0,-0.36618372797966,0.0,88.1999969482422,3.72172856330872,498.007751464844,4.0,0.0,943.71630859375,0.0,0.0,1.0,24.3435535430908,0.0,0.0,0.0,0.0,15.0541954040527,17.0,0.0,9.62589740753174,15.0,20.0,0.0,1.20653688907623,0.29964542388916,20.0,0.0,7.60768461227417,15.3900003433228,0.0,19.0,4.31294870376587,19.0588226318359,0.789473684210526,0.0,0.0,0.0,1.0,2.87293863296509,83.2645645141602,0.0695870518684387,0.0,0.0,1.90647447109222,-157.784942626953,36.7634162902832,19.0,0.0,0.477624654769897,-20.4832153320312,0.0,22.6289024353027,1.25969266891479,20.6610164642334,0.828237235546112,0.577350258827209,23.0168952941895,0.0,0.40824830532074,10.936577796936,18.1627388000488,122.355323791504,0.0,0.288675129413605,2.9336,19.0,17.1627388000488,917.392272949219,12.8791284561157,0.5,78.0,906.078063964844,1.0,0.0,911.765502929688,7.83915185928345,51.9745826721191,0.0,5.19540977478027,825.555358886719,51.0,2.55999994277954,5.21602916717529,3.0,0.0,776.777709960938,3.191890001297,0.376236647367477,0.420824944972992,2.08023023605347,0.0,0.0666666701436043,-0.257107794284821,0.888888895511627,1.3459450006485,0.5,507.788299560547,0.0,0.106714904308319,2.0,0.863338470458984,-0.029239559546113,0.194170534610748,0.470588237047195,0.0,-0.0077746300958097,365.871887207031,8.0,0.547972500324249,0.0,0.406284004449844,0.0,1194.11145019531,16.0,0.0,56.8491859436035,4.69399976730347,0.0,0.209691643714905,500.0,0.0,-0.397362142801285,0.0,0.0,-0.0515844821929932,0.0,0.81649661064148,0.0,0.136126726865768,0.0,5.0,0.0,0.0,0.0,5.0,0.805829465389252,2.0,0.0,15.0,1.0,0.790308356285095,0.22307562828064,1.49762094020844,1.0,3.0,0.0386317558586597,76.2838439941406,0.0,88.2,2.0,0.0,0.0,313.81640625,594.676818847656,0.0,15.3399353027344,0.0,0.0,0.0,0.0,19.1782283782959,3.66455483436584,0.155502110719681,0.0,0.0,1.15158951282501,0.0,0.0,61.4561996459961,0.0,0.0,1.0,0.0,0.0,15.995924949646,0.0,0.940823674201965,10.0,82.7198
-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%2C2-6H3,0.0,276.205992698669,22.0,2.0,3.0,0.198096320033073,3.76399993896484,11.8900003433228,2.0,1.43022894859314,3.0,18.3402646502836,1.0,2.77576041221619,6.85714285714286,1.0,3.0,3.13606452941895,3.44047080126754,5.0,1112.0,3.37407088279724,0.0,1.0,5.45943164825439,0.0,14.1676959991455,1747.03002929688,2.0,0.266078442335129,19.7038822174072,203.55615234375,116.0,2.43123912811279,-315.734436035156,0.942140221595764,9.98341941833496,4.64490032196045,0.0,0.0,137.381042480469,0.0,10.9791650772095,-32.6523780822754,12.0,0.0,1.94416129589081,0.0,-0.307410597801208,0.0,43.3699989318848,4.73956394195557,501.808807373047,4.0,0.0,778.351928710938,0.0,0.0,5.0,23.3606395721436,0.16666667163372,1.0,0.547409534454346,0.0,16.6543369293213,31.0,0.574761152267456,10.1956129074097,5.0,18.3402652740479,1.19974839687347,1.07612693309784,0.152827277779579,4.0,0.0,10.0808916091919,6.85714292526245,1.58842551708221,23.0,7.43176794052124,3.75308632850647,0.217391304347826,0.0,0.0,0.0,0.0,6.13484001159668,143.581390380859,0.0546149685978889,0.0,0.0,4.42717266082764,-222.7080078125,30.0689678192139,23.0,0.0,0.459343791007996,-23.0318450927734,0.0,24.3234062194824,2.44903612136841,24.3283672332764,1.5067173242569,4.51125478744507,34.7670211791992,3.0,6.90394163131714,15.6164636611938,34.6530113220215,73.170051574707,0.0,8.90266704559326,3.4492,23.0,35.4274826049805,1404.57263183594,14.025710105896,0.0,116.0,1662.79724121094,0.0,0.0,2193.90478515625,7.71570062637329,51.8490333557129,0.0,3.01129055023193,1998.67712402344,46.0,3.22000002861023,7.16413450241089,0.0,0.0,1837.05407714844,4.71444368362427,0.415267020463943,0.484167873859406,3.07025861740112,0.16666667163372,9.35554885864258,-0.191579267382622,1.0,1.94815766811371,0.70710676908493,632.194946289062,2.8096649646759,0.0566780343651772,5.0,0.93906831741333,-0.150567620992661,0.103733599185944,0.5,0.0,0.108615897595882,298.252655029297,3.0,0.461349844932556,0.0,0.486717313528061,0.16666667163372,1094.08630371094,11.0,0.512891709804535,56.0130195617676,2.9449999332428,0.458260327577591,0.288582742214203,413.0,0.636521816253662,-0.447618514299393,0.0,0.697323858737946,-0.0462914668023586,0.0,2.4996120929718,0.0,0.171487107872963,0.16666667163372,3.0,0.55313503742218,1.0,0.0,3.0,0.896266400814056,0.0,0.136082768440247,5.0,1.0,0.711417257785797,0.344418317079544,1.10347402095795,0.0,0.0,0.033118512481451,67.0715408325195,0.0,43.37,0.0,1.0,0.0,353.958374023438,549.022155761719,0.0,16.4777774810791,0.0,0.0,0.0,0.0,1.44224953651428,9.47784423828125,1.81525766849518,0.0,0.822267234325409,0.221114560961723,0.16666667163372,1.0,86.4591979980469,0.311660498380661,2.0,0.0,1.0,0.096225045621395,15.9969291687012,0.0,0.97047746181488,3.0,85.846
-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%2C1-2H3,12.0,363.205989837646,27.0,3.0,1.0,0.145881503820419,0.368099987506866,11.9973821640015,0.0,1.42490744590759,4.0,23.280612244898,0.0,0.878164649009705,11.2534626038781,3.0,3.0,0.883155941963196,8.09951325040563,4.0,2356.0,0.870188176631927,12.0,0.0,5.75488758087158,0.0,0.135497614741325,1602.07995605469,1.0,0.438198626041412,31.3655414581299,301.60009765625,132.0,0.142857149243355,-686.859313964844,0.822598814964294,8.49049854278564,3.235999584198,12.0,0.0,251.708129882812,0.0,2.03771543502808,-42.3860130310059,18.0,0.0,0.140028014779091,0.0,-0.332377970218658,0.0,57.6500015258789,3.44582653045654,504.641632080078,14.0,0.608220219612122,1149.26281738281,0.0,0.0,2.0,32.6174507141113,0.0,1.0,0.0,3.0,19.8635959625244,37.0,0.0,12.7910432815552,10.0,23.2806129455566,0.16666667163372,1.14885354042053,0.101930804550648,10.0,0.0,11.8921804428101,11.2534627914429,0.218443363904953,28.0,8.64403343200684,8.09951305389404,0.357142857142857,0.0,0.0,3.0,0.0,6.19739151000977,243.16259765625,0.0366278886795044,0.0,0.0,4.8188362121582,-553.774658203125,33.4991416931152,28.0,0.0,0.503615021705627,-34.1733703613281,1.0,34.963996887207,3.2749879360199,32.4023704528809,2.24048924446106,4.1889476776123,49.2327117919922,1.0,4.94328117370605,27.0195732116699,45.8591232299805,98.6631698608398,0.0,5.85124635696411,5.0033,28.0,39.268424987793,1268.95690917969,14.9542226791382,0.0,132.0,1413.791015625,0.0,1.0,1821.85241699219,8.43760871887207,52.7548599243164,0.0,3.19711494445801,1778.56481933594,47.0,2.67000007629395,5.73746776580811,0.0,0.0,1533.22863769531,3.49682211875916,0.888810396194458,0.538772642612457,2.00204133987427,0.0,3.43569183349609,-0.519438922405243,1.0,1.24787724018097,0.825481832027435,707.578552246094,1.08554196357727,0.0494445040822029,1.0,0.628140270709991,0.0263792183250189,0.122374184429646,0.5,0.0,0.0218576788902283,203.04150390625,2.0,0.361430644989014,0.0,0.382519870996475,0.0,1836.12219238281,17.0,0.0,75.0034637451172,3.58299994468689,0.0,0.374081492424011,754.0,0.0492943525314331,-0.851927280426025,0.0,0.0422228537499905,-0.0525723360478878,0.0,2.59413981437683,4.0,0.183580607175827,0.288675129413605,5.0,0.599679350852966,0.0,0.0,5.0,0.877625823020935,0.0,0.144337564706802,10.0,3.0,0.625918507575989,0.39608097076416,1.42545688152313,0.0,0.0,0.0404561683535576,121.099235534668,0.0,57.65,0.0,0.0,0.0,406.863128662109,926.583679199219,7.0,26.297550201416,0.0,0.0,0.0,0.0,8.97106170654297,14.4580173492432,0.572224676609039,0.0,1.54814040660858,2.34975838661194,0.0134987309575081,0.0,95.7761993408203,0.0553561411798,8.0,0.0,0.0,0.00449957698583603,19.0012607574463,0.0,0.96159416437149,3.0,91.712
-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%29,12.0,399.706993103027,27.0,1.0,1.0,0.123649261891842,0.809000015258789,11.9961862564087,0.0,1.41579484939575,2.0,23.280612244898,0.0,1.43145215511322,10.6837606837607,3.0,9.0,1.94524192810059,6.77953825260299,2.0,1958.0,2.07078218460083,12.0,0.0,5.75488758087158,0.0,0.654480993747711,1147.11999511719,3.0,0.294689565896988,19.7728137969971,326.460296630859,134.0,0.0714285746216774,-883.770263671875,1.32756423950195,12.3442010879517,1.77243030071259,12.0,2.38110160827637,212.918960571289,0.0,2.2487781047821,-53.9153938293457,14.0,0.0,0.0,0.0,-0.36176261305809,0.0,,4.83738660812378,425.969177246094,23.0,0.090909093618393,1153.15368652344,1.0,0.0,2.0,31.3233165740967,0.0,0.0,0.0,0.0,20.0267333984375,41.0,0.0,12.7623872756958,8.0,23.2806129455566,0.151374712586403,1.62845718860626,0.232288703322411,7.0,0.0,11.806921005249,10.6837606430054,0.254045605659485,28.0,8.6237850189209,6.77953815460205,0.285714285714286,0.0,0.0,1.0,0.0,7.60611152648926,245.638366699219,0.0823583975434303,0.0,0.0,5.2673864364624,-664.974792480469,32.7041053771973,28.0,0.0,0.406758666038513,-40.5675315856934,2.0,46.9272727966309,3.36389565467834,42.0036354064941,2.05769515037537,4.28867101669312,56.650691986084,0.0,7.63889122009277,13.5513553619385,60.8938331604004,148.774444580078,0.0,10.0953178405762,2.9201,28.0,70.6746368408203,1806.12231445312,15.4249572753906,0.0,134.0,2075.74853515625,0.0,1.0,2872.88916015625,8.62839984893799,50.6938934326172,0.0,4.59300136566162,2935.6591796875,42.0,1.78999996185303,6.10556173324585,2.0,0.0,2834.44995117188,3.94491815567017,0.927502512931824,0.572269141674042,2.69532346725464,1.42381393909454,5.50270652770996,-0.677612900733948,1.0,1.61581027507782,1.35477125644684,603.655029296875,0.0,0.595542311668396,2.0,0.833499372005463,-0.673881828784943,0.197725430130959,0.5,0.0,0.336980193853378,99.5088577270508,0.0,0.437546759843826,0.0,0.436767101287842,0.0,2036.92395019531,13.0,0.0,85.2387084960938,0.513000011444092,0.0,0.43387496471405,594.0,0.0422115363180637,-1.17455565929413,0.0,0.0666891485452652,-0.0716550797224045,0.0,2.52571153640747,5.0,0.108797632157803,0.20412415266037,10.0,0.428855359554291,0.0,1.0,10.0,0.802274584770203,1.0,0.0833333358168602,8.0,2.0,0.56612503528595,0.264014661312103,1.53257369995117,0.0,2.0,0.041629571467638,91.7886962890625,1.0,148.45,2.0,0.0,0.0,320.511749267578,867.666809082031,5.0,23.5685863494873,0.0,1.0,2.0,0.0,3.80727863311768,9.51453399658203,0.854319393634796,0.0,0.0,0.0410584658384323,0.0361295826733112,0.0,98.4304962158203,0.120112083852291,6.0,1.0,0.0,0.0104297120124102,34.9688529968262,1.0,0.932336449623108,0.0,96.082
-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%29,12.0,366.249994277954,26.0,0.0,1.0,0.120164826512337,-0.258599996566772,11.9961957931519,0.0,1.34404838085175,0.0,22.2908093278464,0.0,1.44807934761047,9.97229916897507,1.0,11.0,1.95552241802216,6.26086956521739,2.0,1753.0,2.08239483833313,6.0,0.0,5.70043992996216,0.0,0.0668739601969719,1466.11999511719,3.0,0.294350326061249,20.1297721862793,282.573364257812,130.0,0.325904011726379,-828.642456054688,0.985581457614899,12.1847591400146,1.47186672687531,6.0,3.63872194290161,186.936462402344,0.0,4.031494140625,-47.8792762756348,13.0,0.0,0.0,0.0,-0.381221890449524,0.0,,4.85228109359741,431.256164550781,19.0,0.090909093618393,1264.65270996094,0.0,0.0,3.0,30.72243309021,0.0,0.0,0.0,0.0,19.3196258544922,40.0,0.0,12.2623872756958,6.0,22.2908096313477,0.151374712586403,1.29603552818298,0.211312666535378,7.0,0.0,11.4264936447144,9.97229957580566,0.254045605659485,27.0,8.52371883392334,6.26086950302124,0.222222222222222,0.0,0.0,0.0,0.0,7.23944282531738,201.709213256836,0.0643840134143829,0.0,0.0,5.13594055175781,-591.509460449219,36.6569328308105,27.0,0.0,0.251579612493515,-34.1776428222656,0.0,38.5745086669922,3.26269459724426,39.3842658996582,1.85989797115326,4.35770654678345,51.8659400939941,2.0,7.58908128738403,14.5800619125366,56.3227310180664,136.120178222656,0.0,9.99205493927002,1.1927,27.0,61.3842811584473,1742.07409667969,14.7140941619873,0.0,130.0,2007.33544921875,0.0,1.0,2789.96411132812,8.19360637664795,50.521068572998,0.0,4.25367593765259,2829.662109375,45.0,1.67999994754791,5.99102210998535,4.0,0.0,2677.94946289062,3.98130059242249,0.958904266357422,0.595551490783691,2.70116305351257,1.42381393909454,5.50270652770996,-0.79074764251709,0.857142865657806,1.64937102794647,1.35477125644684,577.709350585938,0.0,0.756403386592865,3.0,0.816033720970154,-0.682878851890564,0.190690025687218,0.461538463830948,0.0,0.253541797399521,148.682815551758,0.0,0.393464684486389,0.0,0.496917277574539,0.0,2093.29516601562,12.0,0.0,78.6017074584961,0.580999970436096,0.0,0.395855516195297,542.0,0.0486111119389534,-1.16084086894989,0.0,0.0766307339072227,-0.0670738220214844,0.0,2.52571153640747,2.0,0.100263960659504,0.20412415266037,10.0,0.428855359554291,0.0,1.0,10.0,0.809309959411621,1.0,0.0833333358168602,6.0,2.0,0.60414445400238,0.29322749376297,1.77164530754089,1.0,2.0,0.0430388934910297,86.4280471801758,1.0,164.57,2.0,0.0,0.0,307.843383789062,902.746459960938,4.0,21.9305801391602,0.0,2.0,2.0,0.0,3.96540641784668,6.484206199646,0.838079810142517,0.0,0.0,0.0,0.0323152802884579,0.0,91.4300994873047,0.114717841148376,5.0,3.0,0.0,0.00932861771434546,31.9720726013184,1.0,0.930810153484344,0.0,88.31
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,11.0,172.14599609375,14.0,2.0,2.0,0.323155164718628,0.353899985551834,11.8500003814697,0.0,1.235191822052,2.0,10.5155555555556,0.0,0.559204041957855,5.18559556786704,0.0,2.0,0.819384932518005,2.5344,2.0,303.0,0.943503081798553,11.0,0.0,4.80735492706299,0.0,0.125245213508606,659.02001953125,0.0,0.126113414764404,10.6873035430908,152.920288085938,68.0,0.0,-155.575561523438,7.06213712692261,9.96251010894775,0.0,10.0,0.0,44.1627388000488,1.0,0.0,-15.2181625366211,8.0,0.0,0.0,0.0,-0.328825294971466,0.0,38.0499992370605,4.88621807098389,309.714721679688,11.0,0.0,315.092529296875,0.0,0.0,0.0,21.3317680358887,0.0,0.0,0.0,0.0,9.8031187057495,19.0,0.0,6.91501474380493,3.0,10.5155553817749,0.151374712586403,0.328070193529129,0.293317764997482,4.0,2.0,5.54160308837891,5.18559551239014,0.251375645399094,15.0,4.65166854858398,2.53439998626709,0.2,0.0,0.0,0.0,0.0,3.89639210700989,70.7462844848633,0.03069718927145,0.0,0.0,3.22507834434509,-71.9747009277344,15.3048982620239,15.0,0.0,0.275060296058655,-7.04045486450195,0.0,14.7199764251709,1.9576632976532,15.498556137085,1.31503546237946,1.38068211078644,19.6647415161133,0.0,2.42886900901794,7.22445774078369,19.8585433959961,27.1256885528564,0.0,3.37284302711487,1.4936,15.0,15.664740562439,878.76318359375,8.03301525115967,0.0,68.0,997.880737304688,0.333333343267441,0.0,1307.78039550781,4.83316898345947,32.655101776123,0.0,3.13477611541748,1254.86938476562,28.0,2.55999994277954,3.24216079711914,2.0,0.0,893.270324707031,2.24942445755005,0.0859493538737297,0.54514342546463,1.58639764785767,0.0,2.38110160827637,-0.0323376543819904,1.0,1.0926661491394,0.0,435.509338378906,0.0,-0.0379227101802826,0.0,0.547699630260468,0.033585824072361,0.0586330220103264,0.5,0.0,-0.00319017819128931,156.79443359375,0.0,0.304065406322479,0.0,0.414988070726395,0.0,470.668090820312,7.0,0.0,36.5499305725098,1.15299999713898,0.0,0.330541968345642,181.0,0.0518340393900871,-0.336281418800354,0.0,0.0697323083877563,-0.0328945331275463,0.0,0.469416111707687,1.0,0.125547036528587,0.0,1.0,0.136082768440247,0.0,0.0,1.0,0.941366970539093,0.0,0.0,3.0,0.0,0.669458031654358,0.256988793611526,0.681082308292389,0.0,2.0,0.0461092814803123,26.0456123352051,0.0,39.67,1.0,0.0,0.0,143.284881591797,145.772842407227,7.0,9.86882305145264,0.0,0.0,0.0,0.0,11.5796747207642,11.696270942688,0.227670907974243,0.0,0.0,1.44422590732574,0.0,0.0,65.427001953125,0.0448895953595638,8.0,1.0,0.0,0.0,14.0040864944458,0.0,0.715348660945892,0.0,62.3268
-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%2C1H3,18.0,315.20899105072,24.0,2.0,3.0,0.178589627146721,2.90359997749329,11.8500003814697,2.0,1.30124545097351,0.0,18.7810650887574,0.0,1.70571434497833,7.70914127423823,0.0,2.0,2.31763672828674,4.41145833333333,3.0,1293.0,3.09368753433228,12.0,0.0,5.58496236801147,0.0,8.43089294433594,1384.05004882812,1.0,0.41632866859436,12.1553688049316,239.603958129883,128.0,0.0,-407.929931640625,0.0,11.0307531356812,2.32601118087769,12.0,0.0,118.68766784668,0.0,1.54308187961578,-31.6531867980957,11.0,0.0,0.142857149243355,0.0,-0.304261177778244,0.0,,3.66526317596436,322.707458496094,6.0,0.0,549.415161132812,0.0,0.0,1.0,16.8608570098877,0.0,1.0,0.0,3.0,17.3196258544922,39.0,0.0,11.3591918945312,3.0,18.7810649871826,0.240950956940651,2.58768796920776,0.368585705757141,3.0,0.0,11.1511268615723,7.70914125442505,0.323965907096863,26.0,8.50010204315186,4.41145849227905,0.115384615384615,0.0,0.0,3.0,0.0,6.98111391067505,134.732040405273,0.212884366512299,0.0,0.0,6.01499891281128,-229.383666992188,26.2247257232666,26.0,1.0,0.480375289916992,-17.7989482879639,0.0,29.640588760376,3.6217052936554,28.5760021209717,2.75215911865234,4.52014017105103,45.2480430603027,2.0,6.60102605819702,5.08738565444946,44.3176345825195,31.4976234436035,0.0,9.81948852539062,4.7381,26.0,43.0372848510742,1554.7275390625,13.2544221878052,0.0,128.0,1845.10021972656,0.0,1.0,2608.62280273438,7.80398797988892,49.0152740478516,0.0,4.48029518127441,2713.142578125,42.0,3.0,6.26265668869019,0.0,0.0,2445.97290039062,4.49364709854126,0.490348100662231,0.45691192150116,3.27712106704712,0.0,6.63197565078735,-0.250023633241653,0.833333313465118,2.46219682693481,0.0,530.813781738281,1.62648916244507,-0.0114829326048493,1.0,1.35810506343842,-0.0509561449289322,0.0560145564377308,0.454545468091965,0.0,0.158872187137604,83.1035232543945,0.0,0.859463512897491,0.0,0.363958299160004,0.0,957.345092773438,10.0,0.0,48.5140419006348,2.32299995422363,0.0,0.426105439662933,436.0,0.0971205905079842,-0.72545200586319,0.0,0.138195022940636,-0.0562912039458752,0.0,2.59698700904846,3.0,0.244504541158676,0.288675129413605,1.0,0.726230323314667,0.0,0.0,2.0,0.94398546218872,0.0,0.144337564706802,3.0,0.0,0.573894560337067,0.0638974383473396,0.977065563201904,0.0,0.0,0.0299849081784487,47.5511589050293,0.0,22.0,0.0,0.0,0.0,181.462097167969,308.942413330078,9.0,9.48105239868164,0.0,0.0,0.0,0.0,13.6788625717163,20.3938236236572,0.905696094036102,0.0,2.08726143836975,0.0,0.0134987309575081,0.0,95.2941970825195,0.15186819434166,10.0,0.0,0.0,0.00449957698583603,19.0004138946533,0.0,0.480845600366592,0.0,87.557
-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%2C1H3,12.0,350.614990234375,24.0,1.0,1.0,0.199034810066223,1.04019999504089,,0.0,1.22505581378937,2.0,20.3136,0.0,1.14801645278931,8.5895061728395,0.0,0.0,1.30554282665253,5.49702541914548,3.0,1442.0,1.46037209033966,12.0,0.0,5.58496236801147,0.0,1.08201599121094,744.090026855469,2.0,,16.2603740692139,379.82421875,122.0,0.0,-655.022338867188,0.714203953742981,,1.40093696117401,12.0,0.0,119.444557189941,0.0,1.05623698234558,-47.2419853210449,12.0,0.0,0.090909093618393,0.0,,0.0,52.5999984741211,,320.515380859375,17.0,0.25,552.741821289062,1.0,0.0,1.0,16.9593772888184,0.0,1.0,0.0,3.0,17.9054126739502,37.0,0.0,11.2185640335083,6.0,20.3136005401611,0.136082768440247,0.952771663665771,0.247184589505196,3.0,0.0,10.9847717285156,8.58950614929199,0.285683363676071,25.0,7.87338829040527,5.49702548980713,0.24,0.0,1.0,4.0,0.0,6.20285034179688,266.005950927734,0.0585946999490261,0.0,0.0,4.93690824508667,-458.738098144531,21.142276763916,25.0,0.0,0.285166174173355,-33.0854339599609,0.0,39.6767501831055,3.40746545791626,31.2985782623291,2.16802096366882,4.60834836959839,50.2506294250488,0.0,6.10168695449829,11.2882881164551,51.5329284667969,13.8122491836548,0.0,8.04668807983398,5.9812,25.0,48.326343536377,1229.35681152344,13.0192022323608,0.0,122.0,1423.57836914062,0.0,0.0,1953.25732421875,7.05687046051025,41.8937225341797,0.0,4.01931381225586,1988.42944335938,35.0,2.11999988555908,4.97187566757202,0.0,0.0,1695.23815917969,3.21019530296326,0.622854709625244,0.53506863117218,2.08590865135193,0.5,4.7000994682312,-0.285691052675247,1.0,1.3685896396637,0.81649661064148,686.527404785156,1.44224953651428,-0.046412356197834,0.0,0.679407715797424,0.0102788805961609,0.0197222158312798,0.5,0.0,0.0681882053613663,-59.3088340759277,0.0,0.347134828567505,1.0,0.404821008443832,0.0,1207.76416015625,11.0,0.0,64.2013626098633,2.47099995613098,0.0,0.542342901229858,467.0,0.0481125228106976,-0.935292422771454,0.0,0.0795264393091202,-0.0674558281898499,0.0,2.75293874740601,6.0,0.241636574268341,0.288675129413605,4.0,0.754987955093384,0.0,0.0,2.0,0.98027777671814,0.0,0.144337564706802,6.0,2.0,0.457657098770142,0.270665526390076,0.789248287677765,0.0,0.0,0.0242159310728312,59.9558181762695,0.0,64.28,0.0,0.0,0.0,224.469635009766,387.107025146484,6.0,11.8773231506348,0.0,0.0,0.0,0.0,5.48673915863037,14.3522424697876,0.66884708404541,0.0,1.50522947311401,0.0,0.0134987309575081,0.0,50.7649993896484,0.100262925028801,11.0,0.0,0.0,0.00449957698583603,,0.0,0.78461104631424,0.0,82.961
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,6.0,252.439993858337,14.0,1.0,0.0,0.223618224263191,1.60689997673035,11.9985513687134,0.0,1.22505962848663,2.0,12.0714285714286,0.0,1.00232315063477,5.18559556786704,3.0,3.0,0.980071365833282,3.59183673469388,1.0,318.0,1.25393283367157,6.0,0.0,4.80735492706299,0.0,2.58212757110596,142.070007324219,1.0,0.285609513521194,8.99665451049805,306.862823486328,66.0,0.0,-452.458953857422,7.89043951034546,9.68872833251953,0.0,6.0,0.0,26.5019512176514,0.0,0.0,-51.95166015625,8.0,0.0,0.0,0.0,-0.329835563898087,0.0,,3.69126772880554,129.710830688477,7.0,0.0,191.254272460938,3.0,0.0,0.0,19.0960941314697,0.0,0.0,0.0,0.0,10.7151784896851,18.0,0.0,6.50290775299072,3.0,12.0714282989502,0.0555555559694767,0.215625941753387,0.206075668334961,5.0,0.0,6.1345329284668,5.18559551239014,0.205950379371643,14.0,4.30905485153198,3.59183669090271,0.214285714285714,0.0,0.0,3.0,0.0,2.90312910079956,133.968231201172,0.0239673480391502,0.0,0.0,2.36031723022461,-197.531661987305,9.82682800292969,14.0,0.0,0.292644500732422,-22.6807270050049,1.0,39.8216552734375,1.38072717189789,21.5159511566162,0.611921787261963,2.33358860015869,34.1896324157715,0.0,2.55570721626282,6.92703676223755,43.8817253112793,147.682418823242,0.0,3.85326457023621,1.1705,14.0,32.6141510009766,792.083740234375,8.89706134796143,0.0,66.0,885.427856445312,0.0,1.0,1158.06457519531,4.49948740005493,25.0331726074219,1.0,1.85399150848389,1056.5751953125,18.0,1.46000003814697,3.4028058052063,1.0,0.0,679.586242675781,2.13063788414001,0.544802665710449,0.559834003448486,1.20427596569061,0.5,3.87917613983154,-0.255913019180298,1.0,0.772702872753143,0.666666686534882,288.891235351562,0.0,-0.126059740781784,1.0,0.340672612190247,0.185315892100334,0.338276088237762,0.5,0.0,-0.128822922706604,-177.152008056641,0.0,0.111640796065331,0.0,0.372581213712692,0.0,643.713256835938,7.0,0.0,71.0477523803711,1.47000002861023,0.0,0.702889025211334,168.0,0.0161374304443598,-1.03638625144958,0.0,0.0614824593067169,-0.118998616933823,0.0,1.28202176094055,4.0,0.193657428026199,0.0,3.0,0.284517794847488,0.0,0.0,4.0,0.661723911762238,0.0,0.0,3.0,1.0,0.297110974788666,0.327467739582062,0.438080191612244,0.0,0.0,0.0437408275902271,14.7360849380493,0.0,62.25,1.0,0.0,0.0,56.6283340454102,83.4965744018555,1.0,8.33685207366943,0.0,0.0,0.0,0.0,0.25,4.59175682067871,0.564293265342712,0.0,0.0,2.90505623817444,0.0,0.0,53.8456993103027,0.112873218953609,3.0,0.0,0.0,0.0,34.9710578918457,1.0,0.911290049552917,0.0,50.4555
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.0,168.059995651245,12.0,1.0,0.0,0.191934525966644,-1.75929999351501,11.9963550567627,0.0,1.14774167537689,2.0,10.0833333333333,0.0,0.61109459400177,3.80622837370242,1.0,6.0,0.649395048618317,1.8595041322314,1.0,188.0,0.56864470243454,0.0,0.0,4.58496236801147,0.0,3.09513640403748,268.059997558594,1.0,0.319439470767975,7.11109399795532,171.955383300781,58.0,0.0,-352.071136474609,5.09438419342041,8.26325798034668,0.0,0.0,0.0,21.6334114074707,0.0,0.0,-57.1300849914551,6.0,0.0,0.0,0.0,-0.393215447664261,0.0,,4.17457628250122,194.417037963867,7.0,0.0,398.060363769531,0.0,0.0,0.0,29.8712635040283,0.0,0.0,0.0,0.0,9.30096530914307,17.0,0.078567422926426,5.57458591461182,2.0,10.0833330154419,0.281063169240952,0.436857044696808,0.223347097635269,4.0,0.0,4.98060655593872,3.80622839927673,0.449220955371857,12.0,4.42106199264526,1.85950410366058,0.166666666666667,0.0,0.0,0.0,0.0,2.81999206542969,62.9997100830078,0.061433169990778,0.0,0.0,1.81742203235626,-128.989151000977,11.6196556091309,12.0,0.0,0.268661856651306,-20.93088722229,0.0,16.6468143463135,0.87671047449112,14.3246440887451,0.242502436041832,2.75469398498535,21.4274806976318,2.0,3.75595569610596,5.08599472045898,24.3035507202148,276.626251220703,0.0,4.68645620346069,-1.4074,12.0,15.3159589767456,472.321624755859,5.96715831756592,0.0,58.0,540.219787597656,0.0,1.0,734.853393554688,3.1958475112915,20.7063446044922,0.0,1.58824217319489,612.085998535156,20.0,1.46000003814697,2.30967831611633,4.0,0.0,359.198211669922,1.4760023355484,0.63394683599472,0.479043751955032,0.822777032852173,2.35033822059631,6.08364343643188,-0.168417930603027,1.0,0.387654721736908,1.70639371871948,89.7461700439453,0.0,-0.218943372368813,3.0,0.139851212501526,0.0723711773753166,0.755041122436523,0.5,0.0,-0.0212198682129383,22.4616508483887,0.0,0.0297298952937126,0.0,0.400036066770554,0.0,750.131469726562,5.0,0.0,87.001350402832,-0.178000003099442,0.0294627826660872,0.46934586763382,109.0,0.055390790104866,-0.960965156555176,0.0,0.0584451928734779,-0.155934453010559,0.0,0.992387473583221,0.0,0.155998602509499,0.0,6.0,0.42198634147644,0.0,4.0,6.0,0.244958862662315,0.0,0.0,2.0,1.0,0.53065413236618,0.286414802074432,1.08649110794067,0.0,4.0,0.0815325155854225,10.9934787750244,0.0,107.22,4.0,0.0,0.0,71.2290420532227,145.838348388672,0.0,10.9440078735352,0.0,0.0,0.0,0.0,0.0,2.00685381889343,0.335568726062775,0.0,0.0,1.3442291021347,0.0,0.0,36.4584999084473,0.0604817979037762,2.0,0.0,0.0,0.0,16.0007839202881,4.0,0.865849673748016,2.0,35.2562
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,6.0,130.081996917725,10.0,0.0,1.0,0.297334164381027,-0.228699997067451,11.9886617660522,0.0,1.20376789569855,0.0,8.1,0.0,0.373803436756134,3.40828402366864,1.0,3.0,0.38775846362114,1.99111111111111,0.0,114.0,0.304398387670517,6.0,0.0,4.32192802429199,0.0,0.0523036904633045,199.029998779297,1.0,0.362979084253311,6.40175914764404,147.622085571289,46.0,0.0,-162.669876098633,8.15443325042725,8.4421329498291,0.0,6.0,0.0,16.3737983703613,1.0,0.0,-27.358512878418,5.0,0.0,0.0,0.0,-0.331026911735535,0.0,63.3199996948242,4.15986633300781,191.649459838867,10.0,0.0,211.185165405273,0.0,0.0,0.0,20.5490455627441,0.0,0.0,0.0,0.0,7.56047773361206,12.0,0.0,4.71521425247192,1.0,8.10000038146973,0.0833333358168602,0.00794321577996016,0.40344825387001,2.0,0.0,4.16961240768433,3.40828394889832,0.131445854902267,10.0,3.03412985801697,1.99111115932465,0.1,0.0,0.0,0.0,0.0,2.33534574508667,50.0839729309082,0.00124078651424497,0.0,0.0,1.34171581268311,-55.1892623901367,7.95044898986816,10.0,0.0,0.189964458346367,-9.2819652557373,0.0,11.9089260101318,0.565641164779663,10.8303689956665,0.240562617778778,1.49826681613922,14.7710237503052,0.0,2.17455840110779,3.81103730201721,13.8269233703613,115.653930664062,0.0,2.13370633125305,-0.3677,10.0,10.6014852523804,449.891967773438,5.24221324920654,0.0,46.0,493.364807128906,0.0,0.0,616.551086425781,2.79375624656677,19.6915512084961,1.0,2.58277869224548,511.944854736328,17.0,1.89999997615814,1.89240300655365,2.0,0.0,256.833312988281,1.19119846820831,0.215010762214661,0.494520246982574,0.691772222518921,0.5,2.38110160827637,-0.104750737547874,0.666666686534882,0.355156183242798,0.0,223.617614746094,0.0,0.0243179220706224,1.0,0.104194834828377,-0.0614637583494186,0.340888977050781,0.400000005960464,0.0,0.034843273460865,44.0273666381836,0.0,0.0317815840244293,0.0,0.5192831158638,0.0,373.855041503906,4.0,0.0,47.9075584411621,0.497000008821487,0.0,0.435114860534668,76.0,0.0277777779847383,-0.479468107223511,0.0,0.0299263969063759,-0.0806389823555946,0.0,0.705118358135223,2.0,0.265142470598221,0.0,2.0,0.232307806611061,0.0,0.0,3.0,0.659111022949219,0.0,0.0,1.0,0.0,0.564885139465332,0.196483209729195,0.622466444969177,0.0,1.0,0.0605681352317333,9.89385318756104,0.0,66.15,1.0,0.0,0.0,65.0212097167969,71.6491165161133,4.0,6.97170639038086,0.0,0.0,0.0,0.0,3.96540641784668,5.55315780639648,0.20114566385746,0.0,0.0,2.48483514785767,0.0,0.0,40.5047988891602,0.0372324176132679,5.0,0.0,0.0,0.0,16.0060253143311,1.0,0.804683804512024,0.0,35.8714
-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%2C1H3,6.0,331.164991378784,24.0,4.0,1.0,0.175284057855606,1.00969994068146,,1.0,1.19804656505585,3.0,20.3136,0.0,1.214390873909,8.13148283418554,0.0,1.0,1.68843078613281,4.80340264650284,4.0,1212.0,2.19697690010071,6.0,0.0,5.58496236801147,0.0,1.01949405670166,1129.09997558594,4.0,,13.3231792449951,315.601898193359,124.0,0.0,-486.988952636719,0.0,,1.86821699142456,6.0,0.0,120.91675567627,0.0,0.977589190006256,-40.3638381958008,9.0,0.0,0.125,0.0,,0.0,71.5199966430664,,324.063598632812,13.0,0.0,500.045745849609,0.0,0.0,1.0,18.5508651733398,0.288675129413605,1.0,0.20412415266037,3.0,18.0685501098633,38.0,0.0,11.1460838317871,8.0,20.3136005401611,0.206930264830589,1.9513304233551,0.288523465394974,5.0,0.0,11.1552791595459,8.13148307800293,0.309608340263367,25.0,7.28762435913086,5.25,0.32,0.0,2.0,3.0,0.0,5.72664833068848,201.879653930664,0.146461322903633,0.0,0.0,5.14957237243652,-311.510040283203,25.5923118591309,25.0,1.0,0.394027352333069,-25.8193550109863,0.0,32.6839714050293,4.06251955032349,29.7901458740234,2.37953448295593,4.66341161727905,44.4582748413086,1.0,6.3134708404541,7.52779912948608,46.3630905151367,17.4540023803711,0.0,10.0939531326294,5.1946,25.0,54.2169647216797,1241.14343261719,12.8761119842529,0.0,124.0,1482.58923339844,0.0,0.0,1981.23522949219,7.43707180023193,43.4876861572266,0.0,3.84404993057251,2254.93408203125,40.0,1.89999997615814,5.76447439193726,0.0,0.0,2305.02514648438,3.48698663711548,0.4652219414711,0.411439418792725,2.42873668670654,1.44224953651428,4.13085174560547,-0.204799607396126,0.800000011920929,1.75879836082458,0.0,622.211486816406,1.65458810329437,0.0224138014018536,0.0,1.10155487060547,0.0936954021453857,0.0272861383855343,0.444444447755814,0.0,-0.0350714512169361,8.46168327331543,3.0,0.591061413288116,2.0,0.392579793930054,0.288675129413605,987.034729003906,8.0,0.20412415266037,58.9147071838379,4.80200004577637,0.0,0.493385851383209,344.0,0.131026595830917,-0.761318147182465,0.0,0.161929473280907,-0.0631014779210091,0.0,2.93109703063965,4.0,0.270110368728638,0.288675129413605,5.0,0.851455628871918,0.0,0.0,1.0,0.972713887691498,0.0,0.144337564706802,8.0,0.0,0.506614148616791,0.173761412501335,0.781730055809021,0.0,0.0,0.029000885784626,51.1274719238281,0.0,94.88,0.0,0.0,0.0,207.292297363281,319.861999511719,2.0,11.8663492202759,0.0,0.0,0.0,0.0,6.14874696731567,12.1425800323486,0.792937934398651,0.908560276031494,1.43882024288177,4.71450662612915,0.0134987309575081,0.0,45.0452995300293,0.114049226045609,5.0,0.0,0.0,0.00449957698583603,,0.0,0.817428529262543,3.0,84.316
-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%29,6.0,249.991993904114,15.0,1.0,0.0,0.180160999298096,0.309899985790253,11.9985513687134,0.0,1.17409372329712,2.0,13.0666666666667,0.0,1.02563977241516,5.36507936507936,3.0,4.0,1.10239863395691,3.2256,1.0,372.0,1.18374264240265,6.0,0.0,4.90689039230347,0.0,0.0960380136966705,190.080001831055,1.0,0.285630524158478,9.31278800964355,286.32861328125,72.0,0.0,-524.017822265625,4.07897090911865,9.81547832489014,0.0,6.0,0.0,36.8179893493652,1.0,0.0,-56.5564727783203,8.0,0.0,0.0,0.0,-0.329860895872116,0.0,,3.67631340026855,166.206649780273,8.0,0.0,304.179351806641,2.0,0.0,0.0,22.3596458435059,0.0,0.0,0.0,1.0,11.5854215621948,22.0,0.0,6.93042802810669,3.0,13.0666666030884,0.0453609228134155,0.757827937602997,0.188986480236053,5.0,0.0,6.52161312103271,5.36507940292358,0.213518694043159,15.0,5.08916997909546,3.22560000419617,0.2,0.0,0.0,3.0,0.0,3.26132869720459,129.573791503906,0.0813749805092812,0.0,0.0,2.39483785629272,-237.13655090332,11.0430345535278,15.0,0.0,0.247759222984314,-25.5937995910645,1.0,34.9709358215332,1.51464402675629,21.312183380127,0.787346482276917,3.08845400810242,33.5544319152832,0.0,3.92510628700256,6.79496908187866,46.314998626709,147.238662719727,0.0,5.56965589523315,0.2384,15.0,34.1774024963379,768.039245605469,8.64113235473633,0.0,72.0,872.111694335938,0.25,1.0,1177.1787109375,4.332848072052,25.176965713501,1.0,1.75999104976654,1144.91320800781,20.0,1.35000002384186,3.18774819374084,2.0,0.0,740.218811035156,2.09870171546936,0.615800738334656,0.596085011959076,1.11214649677277,0.5,6.53404712677002,-0.265105962753296,1.0,0.595783889293671,0.666666686534882,305.296600341797,0.0,-0.140970304608345,1.0,0.308638602495193,0.109528243541718,0.32536393404007,0.5,0.0,-0.0290017742663622,-120.121971130371,0.0,0.103565268218517,0.0,0.330249518156052,0.0,828.197204589844,7.0,0.0,78.9161224365234,0.727999985218048,0.0,0.632721126079559,181.0,0.0139754246920347,-1.15796029567719,0.0,0.0507496558129787,-0.124976947903633,0.0,1.38796746730804,5.0,0.156022682785988,0.0,4.0,0.454530030488968,0.0,0.0,5.0,0.67463606595993,0.0,0.0,3.0,1.0,0.367278873920441,0.297228902578354,0.672167181968689,0.0,1.0,0.0494097322225571,18.4422721862793,0.0,88.27,1.0,0.0,0.0,75.2143707275391,137.651870727539,0.0,10.1185283660889,0.0,0.0,0.0,0.0,0.0,2.14426136016846,0.508093118667603,0.0,0.0,0.853766322135925,0.0,0.0,52.4916000366211,0.131667032837868,3.0,0.0,0.0,0.0,34.970157623291,1.0,0.922160387039185,0.0,49.8159
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.0,121.525997161865,8.0,0.0,0.0,0.51353257894516,0.575399994850159,11.8500003814697,0.0,1.25117433071136,0.0,6.125,0.0,0.329329013824463,2.52,0.0,1.0,0.259733587503433,1.8,0.0,62.0,0.316126346588135,6.0,0.0,4.0,,0.33108514547348,140.020004272461,,0.111129604279995,5.24591398239136,145.794570922852,36.0,0.0,-85.8647689819336,10.9352178573608,8.33563137054443,0.0,6.0,0.0,11.6173505783081,1.0,0.0,-17.7794532775879,5.0,0.0,0.0,,-0.302465289831161,0.0,26.0200004577637,5.52943229675293,204.41796875,7.0,0.0,120.390640258789,,0.0,0.0,16.3922786712646,0.0,0.0,0.0,,5.98312759399414,7.0,0.0,3.78769373893738,0.0,6.125,0.0833333358168602,0.00871196575462818,0.353258341550827,0.0,0.0,3.3650438785553,2.51999998092651,0.16666667163372,8.0,2.30453038215637,1.79999995231628,0.0,,,1.0,0.0,1.4267463684082,51.0590896606445,0.00166071439161897,0.0,,1.30473780632019,-30.0709190368652,6.31924200057983,8.0,,0.278969526290894,-6.22658777236938,,16.0727424621582,0.333333343267441,10.1179227828979,0.0,0.81649661064148,14.2358455657959,0.0,0.760079681873322,3.38403940200806,11.2358455657959,21.2941074371338,,1.13807117938995,1.9222,8.0,4.11792278289795,411.37646484375,5.0206446647644,0.0,36.0,436.046875,0.0,0.0,513.993774414062,2.67698907852173,17.8407573699951,0.0,1.85316288471222,341.955291748047,14.0,1.89999997615814,1.98798704147339,1.0,0.0,91.2741775512695,1.12198138237,0.0410009883344173,0.476970613002777,0.588768482208252,0.0,0.333333343267441,-0.0123502882197499,0.666666686534882,0.440440118312836,0.0,328.918426513672,0.0,-0.00201437715440989,0.0,0.095069095492363,-0.0010634494246915,0.0608033835887909,0.400000005960464,0.0,-0.0180799681693316,58.6233940124512,0.0,0.0,0.0,0.495234131813049,0.0,206.255401611328,4.0,0.0,34.1717338562012,0.901000022888184,0.0,0.416303128004074,58.0,0.0277777779847383,-0.245179027318954,,0.0475345477461815,-0.050767607986927,,0.577350258827209,2.0,0.210716232657433,0.0,1.0,0.0,0.0,0.0,1.0,0.939196586608887,0.0,0.0,0.0,,0.583696901798248,0.23381070792675,0.34376448392868,0.0,1.0,0.0468066595494747,6.31680250167847,,26.02,0.0,0.0,,71.5897369384766,42.1623115539551,4.0,5.74078178405762,,,0.0,,3.30192732810974,5.65685415267944,0.285207271575928,0.0,0.0,6.30231332778931,0.0,0.0,39.2218017578125,0.0,6.0,0.0,0.0,0.0,34.9688529968262,,0.606096148490906,0.0,35.8644
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,531.637996673584,6.0,0.0,0.0,0.25,3.35560011863708,11.9989471435547,0.0,2.09177088737488,2.0,6.0,0.0,16.2994041442871,2.22222222222222,2.0,0.0,0.0,3.0,0.0,29.0,0.0,0.0,0.0,3.58496260643005,0.0,11.2600517272949,5.03999996185303,0.0,0.138920307159424,4.06232786178589,322.708648681641,22.0,0.0,-44.583309173584,20.1342144012451,20.1363143920898,0.0,0.0,0.0,7.8304386138916,0.0,0.0,-11.145827293396,3.0,0.0,0.0,0.0,-0.104324869811535,0.0,0.0,13.6504907608032,4.90598964691162,2.0,0.0,0.677779376506805,0.0,0.0,0.0,0.338889688253403,0.0,0.0,0.0,0.0,5.154700756073,4.0,0.0,2.64273452758789,0.0,6.0,0.0,1.72800938003093e-08,0.352811723947525,6.0,0.0,2.48803377151489,2.22222232818604,0.0,5.0,1.33333337306976,3.0,0.0,4.0,0.0,4.0,0.0,0.0,105.724075317383,4.25374180323956e-09,0.0,0.0,0.0,-14.6061449050903,14.3599996566772,5.0,0.0,0.686108767986298,-3.65153622627258,0.0,448.554656982422,0.0,43.2636795043945,0.0,1.33333337306976,265.541015625,0.0,0.0,2.6290910243988,446.554656982422,0.0,0.0,0.0,3.853,5.0,0.0,1556.37353515625,11.1418514251709,0.0,22.0,1504.93591308594,0.0,0.0,1472.36682128906,5.32092571258545,24.9200000762939,0.0,1.43323695659637,745.617614746094,6.0,1.24000000953674,8.96403408050537,0.0,0.0,0.0,6.42857122421265,0.0143147800117731,0.738995432853699,0.0,0.0,1.0,-0.00477159349247813,0.5,0.0,0.0,327.614654541016,0.0,-0.00715739000588655,2.0,0.0,0.00477159349247813,0.0,0.333333343267441,0.0,0.0,-317.802673339844,0.0,0.0,0.0,0.666666686534882,0.0,45.2610893249512,2.0,0.0,11.4847173690796,4.80999994277954,0.0,0.985025107860565,24.0,0.0,-0.136084616184235,0.0,0.0,-0.0340211540460587,0.0,0.666666686534882,0.0,0.5,0.0,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0149748791009188,0.235391199588776,0.00206883111968637,0.0,0.0,0.00103441555984318,3.76811051368713,0.0,0.0,0.0,0.0,0.0,1.60727405548096,0.222050443291664,0.0,0.111025221645832,0.0,0.0,0.0,0.0,0.0,0.0,3.21428561210632,0.0,0.0,0.849113583564758,0.0,0.0,59.7634010314941,10.3316326141357,0.0,0.0,0.0,0.0,126.907501220703,0.0,0.63480269908905,0.0,63.106
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,6.0,192.128994941711,15.0,1.0,1.0,0.267842322587967,1.3128000497818,11.8500003814697,1.0,1.4294011592865,2.0,11.484375,0.0,1.10687875747681,4.47258979206049,1.0,3.0,1.29663181304932,1.96875,3.0,378.0,1.30037224292755,6.0,0.0,4.90689039230347,0.0,1.72344386577606,690.030029296875,1.0,0.294083684682846,12.9919910430908,164.240020751953,78.0,0.16666667163372,-214.494110107422,3.82917809486389,9.42935943603516,2.58189058303833,6.0,0.0,61.6013298034668,0.0,1.94416129589081,-24.2140426635742,9.0,0.0,0.894427180290222,0.0,-0.349864095449448,0.0,,4.45151567459106,314.402557373047,6.0,0.333333343267441,410.603271484375,0.0,0.0,2.0,15.0482692718506,0.20412415266037,1.0,0.439826399087906,0.0,10.8889055252075,20.0,0.185892507433891,7.1816873550415,4.0,11.484375,0.692402184009552,1.09245014190674,0.127955332398415,5.0,0.0,6.41732883453369,4.47258996963501,0.92249447107315,16.0,5.11124563217163,2.24000000953674,0.25,0.0,0.0,0.0,0.0,3.92504262924194,78.6122665405273,0.0840864330530167,0.0,0.0,2.65130281448364,-102.666007995605,20.094898223877,16.0,0.0,0.451522499322891,-11.5898723602295,0.0,17.3234062194824,1.47336196899414,17.6604595184326,0.93675309419632,2.58098244667053,22.7670211791992,1.0,3.88031935691833,10.2371463775635,23.2093982696533,68.5417785644531,0.0,4.85832357406616,1.8637,16.0,19.6567363739014,765.213562011719,8.89595317840576,0.0,78.0,896.080688476562,0.0,1.0,1097.31420898438,5.08189058303833,32.8611030578613,0.0,1.66239440441132,1037.65637207031,29.0,2.45000004768372,3.72301459312439,0.0,0.0,805.167236328125,2.53556561470032,0.46637150645256,0.517911493778229,1.56783843040466,0.0,1.65096366405487,-0.228901341557503,0.800000011920929,0.912188827991486,0.81649661064148,410.100799560547,2.38110160827637,-0.0797488838434219,1.0,0.44832056760788,0.128975421190262,0.14320033788681,0.444444447755814,0.0,-0.0559870675206184,150.162521362305,0.0,0.229254543781281,0.0,0.459967106580734,0.117851130664349,625.097351074219,8.0,0.235702261328697,39.2623138427734,1.34399998188019,0.0883883461356163,0.343137115240097,211.0,0.194558545947075,-0.448130011558533,0.0,0.216861382126808,-0.0505889877676964,0.0,1.19065701961517,1.0,0.225141242146492,0.117851130664349,3.0,0.395695686340332,0.0,0.0,3.0,0.85679966211319,0.0,0.0589255653321743,4.0,2.0,0.656862914562225,0.340968668460846,0.857849478721619,0.0,0.0,0.0314394719898701,30.0178298950195,0.0,38.83,0.0,0.0,0.0,150.486434936523,196.532196044922,5.0,7.20274209976196,0.0,0.0,0.0,0.0,5.69588470458984,5.84420585632324,0.613547742366791,0.0,2.0800838470459,0.594752609729767,0.0589255653321743,0.0,58.9953002929688,0.141058772802353,5.0,0.0,0.0,0.0196418557316065,15.9969234466553,0.0,0.851412236690521,1.0,55.3
-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%2C1-3H3,6.0,420.247989654541,32.0,1.0,6.0,0.107488229870796,-3.39549994468689,,2.0,1.31659042835236,0.0,25.1036734693878,0.0,4.17410087585449,8.29369797859691,1.0,9.0,6.37066555023193,3.37035123966942,1.0,2350.0,9.1393928527832,6.0,0.0,6.0,0.0,11.5294198989868,2372.10009765625,3.0,,17.279369354248,248.781051635742,186.0,0.650697648525238,-864.544311523438,2.1244330406189,,2.06384205818176,6.0,0.0,162.861419677734,1.0,8.43919086456299,-66.0776443481445,11.0,0.0,1.59069108963013,0.0,,1.0,181.619995117188,,445.986145019531,15.0,0.0,1549.85595703125,0.0,0.25,3.0,43.1765975952148,0.0,1.0,0.0,0.0,23.9113311767578,76.0,0.0,14.7725210189819,1.0,25.1036739349365,0.171475127339363,2.15175938606262,0.170340940356255,3.0,0.0,15.2437801361084,8.29369831085205,0.660680532455444,35.0,13.5286750793457,3.37035131454468,0.0285714285714286,0.0,0.0,0.0,0.0,12.2058353424072,172.844909667969,0.124527655541897,0.0,0.0,9.7955389022827,-600.657043457031,29.337760925293,35.0,1.0,0.379043340682983,-45.9085807800293,0.0,38.9157295227051,7.41565561294556,38.321475982666,5.416428565979,10.2653741836548,64.6975860595703,2.0,18.6380615234375,12.1842250823975,88.2319030761719,289.65576171875,0.0,30.5482654571533,-1.7881,35.0,98.5991744995117,2743.00634765625,17.6565856933594,0.0,186.0,3484.29223632812,0.0,0.0,5654.87744140625,9.9702548980713,62.6722373962402,0.0,2.94338393211365,6900.216796875,55.0,2.77999997138977,8.96185398101807,6.0,0.200000002980232,6625.544921875,7.00558853149414,0.846275269985199,0.444123059511185,5.48943710327148,5.04098844528198,25.2554893493652,-0.1579450070858,0.833333313465118,4.17581415176392,0.0,405.111450195312,9.8627405166626,-0.084120087325573,8.0,2.8578634262085,-0.253435164690018,0.416910529136658,0.454545468091965,0.0,-0.0936982557177544,197.205108642578,1.0,1.92368590831757,0.0,0.493423998355865,0.0,2414.400390625,10.0,0.0,109.254241943359,0.987999975681305,0.0,0.358078271150589,582.0,0.0923945754766464,-1.24436545372009,0.0,0.267828583717346,-0.0951076075434685,0.0,3.92550897598267,3.0,0.0630701333284378,0.262891709804535,9.0,1.96559751033783,0.0,4.0,9.0,0.583089470863342,1.0,0.286477595567703,1.0,0.0,0.641921699047089,0.278848558664322,2.23075580596924,1.0,7.0,0.0621454194188118,68.4138259887695,0.0,182.82,6.0,0.0,0.0,309.856536865234,1076.7890625,3.0,29.9976844787598,0.0,0.0,0.0,0.0,2.40685200691223,12.9168510437012,1.87493407726288,0.0,2.26532769203186,2.08728003501892,0.096824586391449,0.0,87.268798828125,0.637144446372986,8.0,0.0,0.0,0.0678079873323441,,5.0,0.835121393203735,2.0,111.3691
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0,102.992999076843,6.0,1.0,0.0,,0.24549999833107,11.9989995956421,0.0,,2.0,6.0,0.0,0.079056940972805,3.2,0.0,3.0,0.079056940972805,5.33333333333333,2.0,32.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0602702498435974,114.040000915527,1.0,0.32168447971344,,,20.0,0.0,,,4.57263088226318,1.0,0.0,0.0,,0.0,0.0,,4.0,0.0,0.0,0.0,-0.342293620109558,0.0,70.0,1.98255825042725,,4.0,0.0,,0.0,0.0,1.0,,0.0,0.0,0.0,0.0,4.99156379699707,3.0,0.0,2.77005553245544,2.0,6.0,0.0,,,6.0,0.0,2.18252205848694,3.20000004768372,0.0,5.0,0.866025388240814,5.33333349227905,0.4,0.0,0.0,0.0,0.0,0.577350258827209,,,0.0,0.0,0.0,,18.0064487457275,5.0,0.0,,,0.0,13.9738206863403,0.0,12.6378469467163,0.0,0.288675129413605,9.23433876037598,0.0,0.288675129413605,,5.24302339553833,,0.0,0.0,0.6726,5.0,2.66418385505676,74.9427642822266,4.47081708908081,0.0,20.0,65.1851119995117,0.0,0.0,53.243824005127,2.8913471698761,14.2235507965088,1.0,,34.7199935913086,13.0,1.24000000953674,1.5194103717804,1.0,0.0,18.3927516937256,0.803438544273376,0.383322209119797,,0.370425850152969,0.5,0.0,-0.331193804740906,1.0,0.0,1.0,,0.0,0.191814437508583,0.0,0.0,-0.0394734553992748,,0.5,0.0,-0.0128082726150751,,0.0,0.0,0.0,,0.0,,3.0,0.0,,-0.837999999523163,0.0,,31.0,0.0,,0.0,0.0,,0.0,0.40824830532074,0.0,,0.0,4.0,0.0,0.0,0.0,3.0,,0.0,0.0,2.0,1.0,,,,0.0,1.0,,,0.0,80.67,1.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.111803397536278,0.0,0.0,,0.0,0.0,15.0614004135132,0.0,0.0,0.0,0.0,0.0,30.9745693206787,1.0,,0.0,21.4513
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.0,170.171998023987,12.0,5.0,0.0,0.316909849643707,0.376700013875961,11.8900003433228,0.0,1.44864976406097,3.0,12.0,0.0,0.577858865261078,7.63888888888889,0.0,2.0,0.871702790260315,5.32544378698225,6.0,220.0,1.02500665187836,0.0,0.0,4.58496236801147,0.0,0.141902893781662,768.030029296875,1.0,0.261169016361237,12.239465713501,89.5360946655273,46.0,0.451168537139893,-75.5567779541016,7.02163124084473,10.0455722808838,4.58965730667114,0.0,0.0,76.5771255493164,0.0,0.825481832027435,-10.370530128479,7.0,0.0,0.0,0.0,-0.267496883869171,0.0,45.6100006103516,5.46899223327637,379.682159423828,3.0,0.0,320.402191162109,0.0,0.0,3.0,11.5240955352783,0.0,0.0,0.0,0.0,9.39734077453613,13.0,0.0,5.75674867630005,7.0,12.0,0.0,0.773614406585693,0.365285217761993,12.0,0.0,4.10338878631592,7.63888883590698,0.0,11.0,2.86768674850464,5.32544374465942,0.636363636363636,0.0,0.0,0.0,0.0,2.14599895477295,42.0119705200195,0.0632065534591675,0.0,0.0,1.26007962226868,-35.4526176452637,25.9889335632324,11.0,1.0,0.528263628482819,-4.866042137146,0.0,19.2622108459473,0.477670907974243,15.1702184677124,0.16666667163372,1.02022004127502,19.2254848480225,0.0,1.44280898571014,6.99495506286621,17.8344020843506,27.1913509368896,0.0,1.65829122066498,2.9815,11.0,17.5020313262939,721.189575195312,9.11574077606201,0.0,46.0,736.148559570312,0.0,0.0,808.208618164062,5.65990447998047,33.3110656738281,0.0,4.47089576721191,810.279907226562,31.0,2.11999988555908,3.90123462677002,0.0,0.0,697.434143066406,2.30688452720642,0.208221346139908,0.47123721241951,1.6610734462738,0.0,0.0,-0.177008062601089,0.75,1.05626559257507,0.0,442.026885986328,0.0,0.14406281709671,1.0,0.499101728200912,-0.0693128257989883,0.0579503290355206,0.428571432828903,0.0,-0.00612780265510082,290.146057128906,2.0,0.193649172782898,0.0,0.449148923158646,0.0,395.958953857422,6.0,0.0,21.894624710083,2.28800010681152,0.0,0.190819725394249,116.0,0.0,-0.161026939749718,0.0,0.0,-0.0221017189323902,0.0,0.402368932962418,0.0,0.309442311525345,0.0,3.0,0.117851130664349,0.0,0.0,3.0,0.94204968214035,0.0,0.0,7.0,0.0,0.80918025970459,0.178631171584129,0.682842552661896,0.0,0.0,0.0245602037757635,40.1438636779785,0.0,45.61,0.0,0.0,1.0,178.153793334961,150.33854675293,0.0,5.40731573104858,0.0,0.0,0.0,0.0,3.58146524429321,2.12570738792419,0.223606795072556,0.0,0.0,1.28456366062164,0.0,0.0,52.271598815918,0.0559016987681389,0.0,0.0,0.0,0.0,31.9720706939697,0.0,0.658535718917847,2.0,55.683
-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%2C1-4H3,6.0,319.153991699219,23.0,0.0,1.0,0.176739528775215,1.12249994277954,,0.0,1.24780833721161,3.0,21.0434782608696,0.0,1.78220582008362,7.92,0.0,1.0,2.66484522819519,4.98866213151927,5.0,1042.0,2.92824816703796,6.0,0.0,5.52356195449829,0.0,1.2600063085556,1015.09997558594,4.0,,11.6517162322998,285.942016601562,116.0,1.88988161087036,-429.832702636719,0.0,,1.60000002384186,6.0,0.0,82.5653762817383,0.0,7.77664518356323,-37.5454864501953,8.0,0.0,0.571428596973419,0.0,,0.0,71.5199966430664,,234.402374267578,13.0,0.0,352.357482910156,0.0,0.0,4.0,8.15066242218018,0.0,1.0,0.0,3.0,18.1103668212891,39.0,0.0,10.3738040924072,6.0,21.043478012085,0.0555555559694767,1.84447240829468,0.220039531588554,7.0,0.0,10.9928312301636,7.92000007629395,0.124002821743488,23.0,7.02354145050049,4.9886622428894,0.260869565217391,0.0,2.0,3.0,0.0,5.75495624542236,148.788330078125,0.158300489187241,0.0,0.0,4.68422794342041,-223.661041259766,25.5923118591309,23.0,1.0,0.388089388608932,-19.5365829467773,0.0,31.6839733123779,3.88191843032837,27.7901458740234,1.59969186782837,5.45274448394775,45.7906455993652,2.0,7.7232494354248,7.24340534210205,46.8645324707031,0.188691914081573,0.0,11.4156951904297,5.1914,23.0,55.2169647216797,1227.88500976562,12.9179286956787,0.0,116.0,1451.73327636719,0.0,0.0,2089.86694335938,6.69856309890747,41.7276878356934,0.0,2.5638382434845,2355.82861328125,39.0,1.78999996185303,5.46984958648682,0.0,0.0,2339.4501953125,3.16128253936768,0.463155657052994,0.423742920160294,2.42342233657837,1.44224953651428,6.35979080200195,-0.196247428655624,1.0,1.3601850271225,0.0,520.155700683594,1.81712055206299,0.00787213258445263,0.0,0.729861319065094,0.0899641513824463,0.000362628896255046,0.5,0.0,-0.0273882932960987,-51.5396423339844,0.0,0.331843882799149,2.0,0.43597599864006,0.0,782.190185546875,7.0,0.0,45.6961479187012,5.04899978637695,0.0,0.549524545669556,275.0,0.020833333954215,-0.826054275035858,0.0,0.0383675172924995,-0.0721550732851028,0.0,3.33808398246765,4.0,0.277267694473267,0.288675129413605,5.0,1.05515933036804,0.0,0.0,1.0,0.999637365341187,0.0,0.144337564706802,6.0,0.0,0.450475454330444,0.216244980692863,0.677162051200867,0.0,0.0,0.0156639758497477,36.6601104736328,0.0,94.88,0.0,0.0,0.0,121.96996307373,183.347229003906,2.0,4.24115133285522,0.0,0.0,0.0,0.0,0.5,5.60793161392212,1.06794381141663,0.908560276031494,1.0,0.0523181706666946,0.0134987309575081,0.0,45.494800567627,0.253803461790085,5.0,0.0,0.0,0.00449957698583603,,0.0,0.832382380962372,2.0,81.839
-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,12.0,345.418991088867,19.0,0.0,2.0,0.124397866427898,4.80690002441406,11.9985179901123,1.0,1.42560839653015,2.0,15.39,0.0,2.37673115730286,6.18549346016647,0.0,0.0,3.64608716964722,3.98615916955017,1.0,678.0,4.33341360092163,12.0,0.0,5.24792766571045,0.0,23.1062870025635,499.049987792969,0.0,0.306619226932526,10.776068687439,406.167053222656,98.0,0.0,-425.78466796875,8.82912158966064,13.3603820800781,0.0,12.0,0.0,67.5369262695312,0.0,0.0,-40.7452239990234,10.0,0.0,0.0,0.0,-0.144389227032661,0.0,0.0,6.19721698760986,240.456253051758,6.0,0.0,252.07014465332,5.0,0.0,0.0,15.7860927581787,0.0,1.0,0.0,0.0,14.0436058044434,28.0,0.0,8.8760290145874,3.0,15.3900003433228,0.16666667163372,1.69161534309387,0.20881924033165,5.0,0.0,8.93171310424805,6.18549346923828,0.262891709804535,20.0,6.13676261901855,3.98615908622742,0.15,0.0,0.0,5.0,0.0,5.08907318115234,262.637084960938,0.156978890299797,0.0,0.0,4.08747339248657,-275.322296142578,11.9388628005981,20.0,0.0,0.441266179084778,-26.3468112945557,0.0,57.5637664794922,2.3177433013916,29.7586860656738,1.95164883136749,3.20785856246948,65.800422668457,1.0,5.42788887023926,6.83420276641846,47.5173721313477,0.0,0.0,7.53105354309082,6.4955,20.0,55.3243217468262,1673.93530273438,13.3656196594238,0.0,98.0,1946.03723144531,0.0,0.0,2693.67822265625,7.34349346160889,41.5411376953125,0.0,2.25025057792664,2666.55395507812,28.0,2.45000004768372,7.31953859329224,0.0,0.0,2458.00244140625,3.8926100730896,0.181655734777451,0.488753169775009,2.88878059387207,0.0,3.34162521362305,-0.0869998782873154,1.0,1.95020616054535,0.0,646.623291015625,1.99053585529327,-0.0154476864263415,0.0,1.02205514907837,0.012772997841239,0.0,0.5,0.0,0.0449863858520985,-165.710800170898,0.0,0.878574252128601,0.0,0.495589077472687,0.0,677.854797363281,9.0,0.0,56.5313148498535,4.05600023269653,0.0,0.628135502338409,290.0,0.0555555559694767,-0.658474028110504,0.0,0.095069095492363,-0.0630123019218445,0.0,2.37293410301208,4.0,0.265073329210281,0.288675129413605,0.0,0.38490018248558,0.0,0.0,0.0,1.0,0.0,0.096225045621395,3.0,0.0,0.371864497661591,0.225651398301125,0.389825314283371,0.0,0.0,0.0244131200015545,30.7460689544678,0.0,0.0,0.0,0.0,0.0,155.484619140625,162.994430541992,8.0,10.2076559066772,0.0,0.0,0.0,0.0,8.69190216064453,15.6241292953491,2.48497605323792,0.0,2.30940103530884,0.0,0.420848786830902,0.0,93.4157028198242,0.326477825641632,10.0,0.0,0.0,0.105212196707726,34.9729804992676,0.0,0.674894511699677,0.0,85.037
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,6.0,228.187996864319,16.0,0.0,1.0,0.217186108231544,-0.758099973201752,11.9989995956421,0.0,1.30335605144501,3.0,12.4567474048443,0.0,1.65964698791504,4.3491124260355,1.0,5.0,2.54656839370728,2.20415224913495,2.0,382.0,2.71830129623413,6.0,0.0,5.0,0.0,0.574715614318848,601.059997558594,3.0,0.36947101354599,11.0331439971924,165.717559814453,86.0,0.5,-208.691360473633,6.40169620513916,11.9389743804932,1.34275674819946,6.0,0.0,50.1187286376953,0.0,2.87443280220032,-25.6678295135498,7.0,0.5,0.0,0.0,-0.273743838071823,0.0,,5.98864841461182,254.779006958008,13.0,0.0,320.848175048828,0.0,0.0,2.0,13.5159778594971,0.0,0.0,0.0,0.0,11.9222850799561,28.0,0.0,7.43235731124878,1.0,12.4567470550537,0.122617043554783,0.858345866203308,0.181026324629784,3.0,0.0,7.53001356124878,4.34911251068115,0.303125232458115,17.0,5.61856079101562,2.20415234565735,0.0588235294117647,0.0,0.0,0.0,0.0,5.48128986358643,69.6836700439453,0.077797032892704,0.0,0.0,3.3772406578064,-87.7540054321289,23.1924839019775,17.0,1.0,0.275298625230789,-10.79323387146,0.0,25.1711368560791,2.36492729187012,27.1703758239746,1.37829053401947,3.58151912689209,36.074161529541,1.0,7.44410753250122,8.17750835418701,41.2214813232422,34.2052917480469,0.0,9.46625232696533,2.3642,17.0,37.2580032348633,1261.48596191406,9.42581939697266,0.0,86.0,1496.51354980469,0.0,1.0,2227.17749023438,5.69731140136719,33.1075172424316,0.0,1.99728953838348,2239.96362304688,28.0,1.89999997615814,4.71716976165771,1.0,0.0,1770.99816894531,3.21429538726807,0.341001242399216,0.567154228687286,2.48804807662964,0.94494080543518,3.14734530448914,-0.259424895048141,0.75,1.39613258838654,0.0,386.291290283203,0.0,0.276938706636429,1.0,0.823575437068939,-0.261385858058929,0.0813449993729591,0.428571432828903,0.0,0.0714824572205544,89.0614471435547,0.0,0.45406386256218,0.0,0.460903257131577,0.0,529.53955078125,6.0,0.0,39.1838073730469,0.444000005722046,0.0,0.394099682569504,179.0,0.0520142391324043,-0.496297419071198,0.0,0.0994400382041931,-0.061041709035635,0.0,1.97523474693298,2.0,0.231139644980431,0.20412415266037,5.0,0.530697226524353,0.0,0.0,5.0,0.918654978275299,0.0,0.0680413842201233,1.0,0.0,0.605900347232819,0.305882483720779,0.763022124767303,0.0,1.0,0.0321428962051868,25.0663471221924,1.0,74.86,1.0,0.0,0.0,107.133697509766,134.915557861328,4.0,5.68342256546021,0.0,0.0,2.0,0.0,3.96540641784668,6.01872634887695,0.855325043201447,0.0,0.0,0.0464733839035034,0.0323152802884579,0.0,62.8418006896973,0.233161211013794,5.0,1.0,0.0,0.00932861771434546,31.9748306274414,0.0,0.792617559432983,1.0,54.7336
-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%2C1-4H3,12.0,324.249991416931,26.0,1.0,2.0,0.181991517543793,3.67880010604858,11.8900003433228,2.0,1.42982006072998,3.0,20.7270408163265,0.0,2.22246408462524,9.0,1.0,2.0,2.40153884887695,5.09342560553633,5.0,1945.0,2.70212411880493,12.0,0.0,5.70043992996216,0.0,13.5335693359375,2266.03002929688,1.0,0.266140699386597,16.9074001312256,255.595321655273,136.0,1.62865054607391,-436.204406738281,1.88657987117767,9.88461112976074,4.95191383361816,12.0,0.0,166.314163208008,0.0,6.24484920501709,-26.8296909332275,15.0,0.0,2.0,0.0,-0.311301827430725,0.0,35.5299987792969,5.01649141311646,516.166015625,13.0,0.200000002980232,880.899841308594,0.0,0.0,4.0,22.9260387420654,0.16666667163372,1.0,0.547409534454346,0.0,18.7338409423828,34.0,0.496193736791611,12.3750476837158,7.0,20.7270412445068,1.1257266998291,1.48136186599731,0.283872336149216,4.0,0.0,11.7762222290039,9.0,1.37706232070923,28.0,8.62395191192627,5.51770114898682,0.25,0.0,0.0,0.0,0.0,7.03526210784912,197.258590698242,0.0876161828637123,0.0,0.0,5.55336618423462,-336.645690917969,33.2133827209473,28.0,0.0,0.478625416755676,-20.7061176300049,0.0,28.3234062194824,3.16624927520752,29.6604595184326,2.08709526062012,3.77821469306946,40.0991134643555,2.0,5.5912127494812,10.6264953613281,37.6530113220215,64.356071472168,0.0,7.23982620239258,5.76050000000001,28.0,36.9851036071777,1597.27319335938,15.8600549697876,0.0,136.0,1850.11791992188,0.0,0.0,2330.04858398438,9.0121431350708,60.2226181030273,0.0,4.7995433807373,2140.37939453125,52.0,3.66000008583069,7.73906850814819,0.0,0.0,1986.35803222656,4.76929140090942,0.394652277231216,0.552597105503082,3.09532594680786,0.0,5.31624794006348,-0.227085039019585,0.875,2.11736416816711,0.534522473812103,707.4052734375,2.38249540328979,0.0654188469052315,2.0,0.959482610225677,-0.0492792539298534,0.0833885744214058,0.466666668653488,0.0,-0.0530009195208549,260.570678710938,3.0,0.458404421806335,0.0,0.398597568273544,0.16666667163372,1317.10424804688,14.0,0.512891709804535,49.755729675293,4.44899988174438,0.407229274511337,0.331184417009354,644.0,0.572006940841675,-0.565206348896027,0.0,0.598720610141754,-0.0347642339766026,0.0,2.38108277320862,3.0,0.15588952600956,0.16666667163372,3.0,0.282117545604706,1.0,0.0,3.0,0.916611433029175,0.0,0.136082768440247,7.0,2.0,0.668815553188324,0.221383616328239,1.14141488075256,0.0,0.0,0.0297061260789633,73.8538665771484,0.0,35.53,0.0,1.0,0.0,398.356964111328,679.844421386719,9.0,17.6934299468994,0.0,0.0,0.0,0.0,13.4274263381958,16.5227203369141,1.68096351623535,0.0,1.5474466085434,0.553984224796295,0.16666667163372,0.0,113.098602294922,0.193447262048721,12.0,0.0,0.0,0.096225045621395,15.9969320297241,0.0,0.636061012744904,0.0,102.946
-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%29,10.0,182.11799621582,14.0,0.0,0.0,0.209595710039139,0.995999991893768,11.9944458007812,0.0,1.21235692501068,0.0,10.5155555555556,0.0,0.483388423919678,4.68,0.0,5.0,0.637202382087708,2.5344,0.0,314.0,0.604162633419037,6.0,0.0,4.80735492706299,0.0,0.992016017436981,494.049987792969,0.0,0.280886143445969,10.9622955322266,133.107955932617,70.0,0.0,-206.799911499023,6.85246706008911,8.82100296020508,0.534522473812103,6.0,1.5,42.7534446716309,0.0,0.970983564853668,-24.5736999511719,8.0,0.0,0.0,0.0,-0.32576185464859,0.0,,4.52808856964111,289.474853515625,8.0,0.0,449.735504150391,0.0,0.0,1.0,23.066951751709,0.0,0.0,0.0,0.0,9.96625518798828,17.0,0.096225045621395,6.79202508926392,2.0,10.5155553817749,0.287457466125488,0.921208143234253,0.123147740960121,5.0,0.0,5.89116859436035,4.67999982833862,0.397697448730469,15.0,4.77128791809082,2.53439998626709,0.133333333333333,0.0,0.0,0.0,0.0,3.78574156761169,56.249137878418,0.0840342417359352,0.0,0.0,2.86263370513916,-87.3900909423828,16.58127784729,15.0,0.0,0.362447559833527,-10.3844232559204,0.0,16.6289024353027,1.83369731903076,16.99338722229,1.34748339653015,1.70845210552216,23.626106262207,1.0,2.593590259552,8.69110488891602,19.491943359375,83.9098052978516,0.0,3.10000276565552,1.7548,15.0,15.878604888916,733.778747558594,7.6894268989563,0.0,70.0,842.078369140625,0.0,1.0,1135.83813476562,4.22248554229736,28.0787239074707,0.0,1.34998190402985,912.434448242188,25.0,1.89999997615814,2.85259318351746,3.0,0.0,655.700012207031,1.9336199760437,0.402431428432465,0.493169575929642,1.29321253299713,0.0,2.67269611358643,-0.397355079650879,1.0,0.795491576194763,0.5,338.673004150391,0.0,0.360863924026489,1.0,0.39181986451149,-0.295625060796738,0.198564171791077,0.5,0.0,0.218632310628891,156.366897583008,0.0,0.223214328289032,0.0,0.356739789247513,0.0,656.535400390625,7.0,0.0,47.6406517028809,1.87199997901917,0.0360843911767006,0.314986675977707,185.0,0.0855818763375282,-0.489371329545975,0.0,0.0905647873878479,-0.0581512041389942,0.0,0.826132595539093,2.0,0.1807641685009,0.0,4.0,0.0833333358168602,0.0,1.0,4.0,0.801435828208923,0.0,0.0,2.0,1.0,0.685013294219971,0.344613522291183,1.06425404548645,0.0,2.0,0.0545856356620789,20.9827651977539,0.0,70.5,2.0,0.0,0.0,122.327102661133,190.050491333008,4.0,9.74769687652588,0.0,1.0,0.0,0.0,3.96540641784668,5.61932992935181,0.249712124466896,0.0,0.0,1.15401232242584,0.0,0.0,54.2915000915527,0.020833333954215,6.0,2.0,0.0,0.0,15.995922088623,1.0,0.892311334609985,0.0,52.8265
-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%29,12.0,345.682994842529,23.0,0.0,0.0,0.142557471990585,0.29449999332428,11.9985237121582,0.0,1.37817347049713,0.0,19.3263888888889,0.0,1.56691825389862,8.39273356401384,0.0,9.0,2.12365484237671,5.5,2.0,1268.0,2.04141855239868,6.0,0.0,5.52356195449829,0.0,0.0867302492260933,1094.10998535156,2.0,0.288002103567123,11.5562219619751,280.318481445312,116.0,0.200000002980232,-692.9072265625,0.410047382116318,12.1786966323853,0.764521598815918,6.0,3.63872194290161,107.247283935547,0.0,2.71335864067078,-46.5189552307129,12.0,0.0,0.0,0.0,-0.352498441934586,0.0,,4.86093854904175,333.575775146484,16.0,0.0,824.551635742188,1.0,0.0,2.0,26.2672500610352,0.0,0.0,0.0,0.0,17.0351696014404,34.0,0.0,10.8136987686157,4.0,19.3263893127441,0.151374712586403,3.02772092819214,0.289843887090683,7.0,0.0,10.3543910980225,8.39273357391357,0.289266437292099,24.0,7.44093608856201,5.5,0.166666666666667,0.0,0.0,1.0,0.0,6.60300874710083,172.085922241211,0.261999189853668,0.0,0.0,4.18325662612915,-425.371795654297,30.9233112335205,24.0,0.0,0.419987410306931,-28.5577201843262,0.0,41.7383232116699,2.72118449211121,37.339729309082,1.4756852388382,3.82744979858398,50.3307647705078,2.0,7.00676155090332,5.17900085449219,57.7764625549316,91.6768035888672,0.0,8.21118927001953,2.0595,24.0,56.3707275390625,1637.87683105469,13.5314903259277,0.0,116.0,1873.62878417969,0.0,1.0,2577.07470703125,7.69405603408813,45.5766868591309,0.0,3.34950041770935,2492.36206054688,39.0,1.57000005245209,5.84090280532837,4.0,0.0,2231.55932617188,3.91054916381836,0.707091867923737,0.4762102663517,2.6632125377655,0.94494080543518,4.09288930892944,-0.598640203475952,1.0,1.45293772220612,0.412740916013718,522.217468261719,0.0,0.618896842002869,2.0,0.72405070066452,-0.718420326709747,0.149336472153664,0.5,0.0,0.61362761259079,53.2572860717773,0.0,0.344167679548264,0.0,0.481975823640823,0.0,1517.45886230469,11.0,0.0,72.7862014770508,1.09300005435944,0.0,0.456623405218124,446.0,0.0486111119389534,-1.1287077665329,0.0,0.0942388847470284,-0.0757768154144287,0.0,2.38962864875793,2.0,0.116432093083858,0.20412415266037,8.0,0.367851138114929,0.0,1.0,8.0,0.850663542747498,1.0,0.0833333358168602,4.0,1.0,0.543376564979553,0.086117684841156,1.34314930438995,0.0,2.0,0.0427879057824612,43.1689872741699,1.0,138.27,2.0,0.0,0.0,204.780258178711,506.187530517578,4.0,16.1253147125244,0.0,2.0,2.0,0.0,3.96540641784668,5.2049355506897,0.887907803058624,0.0,0.0,0.0936402454972267,0.0323152802884579,0.0,85.3779983520508,0.148494318127632,6.0,3.0,0.0,0.00932861771434546,34.9693794250488,1.0,0.603503525257111,0.0,81.9805
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,6.0,168.106995582581,13.0,2.0,1.0,0.304835230112076,0.328500002622604,11.8500003814697,0.0,1.35802483558655,3.0,11.0769230769231,0.0,0.327908039093018,5.671875,1.0,2.0,0.329024136066437,3.7037037037037,2.0,274.0,0.336629718542099,6.0,0.0,4.70043992996216,0.0,0.107912249863148,469.029998779297,1.0,0.293254345655441,10.4938526153564,143.080352783203,58.0,0.0,-169.160217285156,10.6433486938477,8.50610065460205,1.53778803348541,6.0,0.0,47.5956573486328,0.0,0.552604734897614,-30.8438720703125,9.0,0.0,0.0,0.0,-0.360452473163605,1.0,46.5299987792969,4.60718822479248,268.844055175781,10.0,0.0,317.847381591797,0.0,0.0,1.0,15.6495666503906,0.0,0.0,0.0,0.0,9.6817979812622,15.0,0.0,6.23638200759888,4.0,11.0769233703613,0.0833333358168602,1.12059211730957,0.15410490334034,6.0,0.0,5.13946437835693,5.671875,0.131445854902267,13.0,3.87827062606812,3.70370364189148,0.307692307692308,0.0,0.0,0.0,0.0,2.6167004108429,58.938289642334,0.106785573065281,0.0,0.0,2.04807662963867,-69.6812210083008,15.9924840927124,13.0,0.0,0.399104595184326,-12.7053442001343,0.0,15.3234071731567,1.20447516441345,14.3283681869507,0.514425337314606,1.42846834659576,18.434928894043,0.0,1.67441380023956,7.75610637664795,17.6567363739014,117.917961120605,0.0,2.04430079460144,1.959,13.0,12.9925518035889,577.852966308594,7.48732471466064,0.0,58.0,622.098754882812,0.0,0.0,752.699890136719,4.19900417327881,28.0075168609619,0.0,1.61715412139893,669.858520507812,25.0,2.23000001907349,2.68279314041138,1.0,0.0,463.675109863281,1.54028749465942,0.326969474554062,0.582212746143341,0.875606000423431,0.16666667163372,1.31037068367004,-0.202349692583084,0.800000011920929,0.562857329845428,0.577350258827209,294.006439208984,0.0,0.0776524692773819,1.0,0.239338234066963,-0.00718582887202501,0.286261171102524,0.444444447755814,0.0,-0.00793563667684793,125.763694763184,1.0,0.0983586758375168,0.0,0.376707524061203,0.0,487.007598876953,8.0,0.0,46.4934387207031,1.37000000476837,0.0,0.347346156835556,172.0,0.0277777779847383,-0.41065838932991,0.0,0.0263114888221025,-0.0748775079846382,0.0,0.6910440325737,2.0,0.248006895184517,0.0,3.0,0.117851130664349,0.0,0.0,3.0,0.713738799095154,0.0,0.0,4.0,1.0,0.652653872966766,0.304332137107849,0.771615862846375,0.0,1.0,0.0379913561046124,23.0464210510254,0.0,46.53,1.0,0.0,0.0,110.743423461914,130.929092407227,4.0,6.44643831253052,0.0,0.0,0.0,0.0,5.03405094146729,8.10121250152588,0.199535593390465,0.0,0.0,0.327578246593475,0.0,0.0,51.1553993225098,0.0138888889923692,5.0,0.0,0.0,0.0,15.996922492981,1.0,0.560598909854889,1.0,48.6803
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,137.36799621582,5.0,0.0,0.0,0.405199259519577,3.29780006408691,11.999472618103,0.0,1.16952693462372,0.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,3.32192802429199,0.0,10.8754844665527,4.03999996185303,0.0,0.440131902694702,2.25067687034607,292.399993896484,20.0,0.0,-121.9248046875,20.6753559112549,8.39384937286377,0.0,0.0,0.0,4.32901859283447,0.0,0.0,-28.5764408111572,2.0,0.0,0.0,0.0,-0.168993905186653,0.0,0.0,4.8744969367981,75.0364837646484,0.0,0.0,31.2886753082275,3.0,0.0,0.0,31.2886753082275,0.0,1.0,0.0,1.0,4.5,0.0,0.0,2.0,0.0,5.0,0.0,0.595315337181091,0.367727279663086,5.0,0.0,3.0,1.0,0.0,4.0,0.0,,0.0,0.0,0.0,4.0,0.0,0.0,107.438430786133,0.26450502872467,0.0,0.0,0.0,-44.7996215820312,2.46300005912781,4.0,0.0,0.369528234004974,-10.5000267028809,0.0,29.6403045654297,0.0,10.4369974136353,0.0,0.0,40.1453018188477,0.0,0.0,0.827726304531097,0.0,75.0364837646484,0.0,0.0,2.2836,4.0,0.0,198.49528503418,4.27964496612549,0.0,20.0,189.3271484375,0.0,0.0,190.608612060547,1.88982236385345,8.85700035095215,0.0,0.827635288238525,0.0,5.0,1.12999999523163,2.57142853736877,0.0,0.0,0.0,0.0,0.222923904657364,0.399997651576996,0.0,0.0,0.0,-0.173871904611588,1.0,0.0,0.0,292.399993896484,0.0,0.0624099485576153,0.0,0.0,0.0,0.204216197133064,0.5,0.0,0.0,-217.363525390625,0.0,0.0,0.0,0.400001108646393,0.0,153.213485717773,1.0,0.0,59.8651161193848,2.72699999809265,0.0,0.795783817768097,12.0,0.0,-0.331825524568558,0.0,0.0,-0.0777724608778954,0.0,2.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.795783817768097,0.0,0.0,0.0,0.0,0.204216197133064,0.0258257873356342,0.0851539671421051,0.0,0.0,0.0851539671421051,1.67051756381989,0.0,0.0,0.0,0.0,0.0,27.5711421966553,11.4966011047363,0.0,11.4966011047363,0.0,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,75.0364837646484,0.275510191917419,0.0,22.2140007019043,0.0,0.0,0.0,0.0,0.0,34.9710578918457,0.0,0.616935908794403,0.0,21.398
-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%29,6.0,221.116993904114,16.0,0.0,1.0,0.227770626544952,1.98919999599457,11.9974451065063,0.0,1.40005314350128,0.0,14.0625,0.0,0.73736035823822,5.55765595463138,0.0,3.0,0.559092283248901,4.42361111111111,1.0,457.0,0.601892173290253,6.0,0.0,5.0,0.0,3.95691657066345,489.059997558594,0.0,0.436830848455429,10.6636238098145,202.731826782227,78.0,0.5,-298.494903564453,5.55905771255493,8.81563472747803,1.40537643432617,6.0,0.0,57.3937721252441,0.0,1.65096366405487,-32.1212730407715,8.0,0.5,0.28571429848671,0.0,-0.335421353578568,0.0,35.8300018310547,3.56511473655701,232.781341552734,10.0,0.0,342.738708496094,0.0,0.0,2.0,16.0149898529053,0.0,1.0,0.0,3.0,12.3449354171753,21.0,0.0,7.30354881286621,3.0,14.0625,0.0833333358168602,1.25228810310364,0.199850827455521,6.0,0.0,7.55258321762085,5.55765581130981,0.100592233240604,16.0,4.85074377059937,4.42361116409302,0.1875,0.0,0.0,3.0,0.0,3.08958840370178,88.2923812866211,0.11743550747633,0.0,0.0,2.51276445388794,-129.998458862305,18.9342765808105,16.0,1.0,0.336933076381683,-13.9892377853394,0.0,22.0005779266357,1.39882230758667,18.9083728790283,1.07689714431763,3.39971566200256,31.0507774353027,0.0,3.26556587219238,7.28020191192627,26.3179130554199,65.5321884155273,0.0,4.3537712097168,2.8125,16.0,21.8196353912354,706.29638671875,8.7849349975586,0.0,78.0,784.760131835938,0.0,0.0,1021.42913818359,4.42716836929321,29.607723236084,0.0,2.13113403320312,933.098510742188,27.0,1.89999997615814,3.35431790351868,1.0,0.0,731.449401855469,1.80258059501648,0.468754917383194,0.619590997695923,0.967251718044281,0.0,1.19055080413818,-0.378765612840652,1.0,0.630167424678802,0.0,369.980987548828,1.21644043922424,0.24727563560009,1.0,0.270296722650528,-0.0835680961608887,0.150471210479736,0.5,0.0,-0.103376008570194,30.0495223999023,0.0,0.14745432138443,0.0,0.443529069423676,0.0,641.233642578125,7.0,0.0,48.1362609863281,2.04200005531311,0.0,0.465501010417938,200.0,0.0277777779847383,-0.685386657714844,0.0,0.0263114888221025,-0.0737549960613251,0.0,2.283522605896,2.0,0.283025085926056,0.288675129413605,3.0,0.668714940547943,0.0,1.0,3.0,0.849528789520264,1.0,0.144337564706802,3.0,0.0,0.534498989582062,0.262035250663757,0.78697669506073,0.0,1.0,0.0367726869881153,27.3007907867432,0.0,35.83,1.0,0.0,0.0,101.379341125488,149.267227172852,4.0,6.97473859786987,0.0,1.0,0.0,0.0,3.53277564048767,5.77497339248657,0.560337424278259,0.0,1.51967132091522,0.0,0.0134987309575081,0.0,57.8689002990723,0.080435648560524,5.0,0.0,0.0,0.00449957698583603,19.0012550354004,1.0,0.76752495765686,0.0,54.8548
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,223.194000244141,13.0,5.0,0.0,0.326492071151733,0.920199990272522,11.8900003433228,0.0,1.38050889968872,3.0,13.0,0.0,1.8405876159668,7.40816326530612,0.0,2.0,2.75828766822815,6.12244897959184,6.0,276.0,2.76215481758118,0.0,0.0,4.70043992996216,0.0,0.846768021583557,805.049987792969,1.0,0.300952553749084,13.6845808029175,137.039016723633,52.0,0.409913837909698,-130.46159362793,0.278943717479706,11.2482538223267,4.15736055374146,0.0,0.0,96.8704986572266,0.0,0.0,-15.13512134552,8.0,0.0,0.0,0.0,-0.310874938964844,0.0,86.7099990844727,5.18894386291504,372.285095214844,3.0,0.0,354.416656494141,0.0,0.0,3.0,11.9218368530273,0.0,0.0,0.0,0.0,10.1568546295166,14.0,0.0,6.1819806098938,8.0,13.0,0.0,1.56150698661804,0.193450048565865,13.0,0.0,4.76776695251465,7.40816307067871,0.0,12.0,3.12132024765015,6.12244892120361,0.666666666666667,0.0,0.0,0.0,0.0,2.18566012382507,69.7972717285156,0.11410703510046,0.0,1.0,1.45710682868958,-66.4472351074219,31.1249332427979,12.0,0.0,0.394914835691452,-7.7086820602417,0.0,32.4548568725586,0.592830061912537,32.3120613098145,0.301776707172394,1.43566012382507,39.5359992980957,0.0,2.17049503326416,9.47579097747803,30.4156894683838,39.4179306030273,0.0,2.00888347625732,4.4174,12.0,25.4972801208496,790.868957519531,10.4726762771606,0.0,52.0,822.57568359375,0.0,0.0,928.455749511719,7.33403301239014,37.7830657958984,0.0,2.64728283882141,893.053466796875,32.0,1.78999996185303,6.33054780960083,0.0,0.0,784.805786132812,5.16705656051636,0.286580353975296,0.546417534351349,3.89250564575195,0.0,0.0,-0.242748066782951,1.0,2.96262621879578,0.5,469.906188964844,0.0,0.2088283598423,0.0,1.43813097476959,-0.118126168847084,0.0773926302790642,0.5,0.0,-0.00190092669799924,235.246078491211,2.0,0.740656554698944,0.0,0.439176559448242,0.0,484.878234863281,7.0,0.0,27.056957244873,2.62700009346008,0.0,0.269060522317886,138.0,0.0,-0.256146520376205,0.0,0.0,-0.0297160893678665,0.0,0.926776707172394,0.0,0.316086024045944,0.176776692271233,4.0,0.0,0.0,0.0,4.0,0.922607362270355,0.0,0.0,8.0,1.0,0.730939447879791,0.269332200288773,0.695856809616089,0.0,0.0,0.0234071705490351,44.0153617858887,0.0,86.71,0.0,0.0,2.0,189.61376953125,180.512939453125,0.0,6.07207870483398,0.0,0.0,0.0,0.0,2.89720273017883,0.0,1.09599328041077,0.0,0.0,0.766156494617462,0.16778901219368,0.0,60.9308013916016,0.0,0.0,0.0,0.0,0.0,31.9730739593506,0.0,0.661527037620544,2.0,64.7305
-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,11.0,242.139993667603,18.0,2.0,1.0,0.205211356282234,1.23249995708466,11.996711730957,2.0,1.32429265975952,0.0,13.005,1.0,1.15677285194397,4.83555555555556,0.0,2.0,1.69709599018097,2.4,2.0,555.0,1.81945860385895,6.0,0.0,5.16992521286011,1.0,1.51905620098114,594.059997558594,0.0,0.495833218097687,9.24170875549316,249.952301025391,100.0,0.0,-383.152008056641,3.25770163536072,10.2558288574219,0.0,6.0,0.0,49.5577964782715,0.0,0.0,-45.1554718017578,8.0,0.0,0.0,0.0,-0.314658999443054,0.0,,3.53008604049683,320.295135498047,8.0,0.5,490.980560302734,0.0,0.0,0.0,30.9078922271729,0.0,1.0,0.0,2.0,12.7507123947144,27.0,0.201184466481209,8.60528469085693,1.0,13.0050001144409,0.493120849132538,1.08509290218353,0.306929886341095,2.0,0.0,8.35424041748047,4.83555555343628,0.789246201515198,20.0,6.66306924819946,2.40000009536743,0.05,0.0,0.0,2.0,0.0,6.06377601623535,142.534652709961,0.117412596940994,0.0,0.0,4.66369438171387,-218.491439819336,18.4900703430176,20.0,0.0,0.319744527339935,-25.7497901916504,0.0,23.2730026245117,3.0883526802063,22.9904937744141,2.16496467590332,3.24401473999023,38.5317687988281,2.0,5.9260950088501,5.32005882263184,31.6523418426514,130.115341186523,0.0,8.07156562805176,2.87488,20.0,31.0123291015625,981.357421875,9.32060432434082,0.0,100.0,1186.80590820312,0.25,2.0,1728.79443359375,5.5963716506958,32.7059288024902,0.0,2.83655643463135,1542.90002441406,28.0,2.11999988555908,4.34232664108276,1.0,0.0,1354.5654296875,3.23851728439331,0.61980938911438,0.570179045200348,2.42321848869324,0.0,5.67623996734619,-0.47565495967865,1.0,1.42742276191711,0.0,440.132080078125,1.67081260681152,0.274719446897507,0.0,0.812174081802368,-0.10408503562212,0.228173464536667,0.5,0.0,0.0108337011188269,70.3428192138672,0.0,0.47149869799614,0.0,0.434369087219238,0.0,874.132568359375,7.0,0.0,76.063362121582,0.736999988555908,0.10416666418314,0.4383225440979,246.0,0.145582914352417,-0.671904861927032,0.0,0.162817075848579,-0.0791857540607452,0.0,1.94868838787079,3.0,0.323438435792923,0.25,3.0,0.247193872928619,0.0,0.0,3.0,0.771826505661011,0.0,0.0,1.0,2.0,0.5616774559021,0.181743144989014,0.860995650291443,0.0,1.0,0.0542008429765701,23.941333770752,0.0,58.04,1.0,0.0,0.0,182.647476196289,279.980407714844,3.0,17.6251449584961,0.0,0.0,0.0,0.0,4.87876176834106,12.2839937210083,0.55030745267868,0.0,1.32454168796539,6.58109140396118,0.0119047621265054,0.0,62.2831001281738,0.104725830256939,5.0,1.0,1.0,0.0,18.9994087219238,0.0,0.868324398994446,0.0,57.1467
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.0,173.08899974823,10.0,0.0,0.0,0.309021323919296,-0.0861999988555908,11.9985370635986,0.0,1.35420048236847,0.0,10.0,0.0,1.01645171642303,4.0,1.0,4.0,1.08075726032257,3.70247933884298,1.0,122.0,0.594219148159027,0.0,0.0,4.32192802429199,0.0,0.0074304398149252,271.059997558594,1.0,0.358372956514359,9.02114582061768,141.957489013672,42.0,0.646330416202545,-159.994918823242,9.95345211029053,8.37500381469727,0.0,0.0,0.0,42.0273170471191,0.0,1.19055080413818,-28.4068489074707,5.0,0.0,0.0,0.0,-0.348336189985275,0.0,94.0,4.41748332977295,319.284240722656,6.0,0.0,359.853179931641,0.0,0.0,3.0,19.1264743804932,0.0,0.0,0.0,0.0,8.19867038726807,11.0,0.0,4.53782272338867,3.0,10.0,0.0,0.620276629924774,0.388105988502502,10.0,0.0,4.11573791503906,4.0,0.0,9.0,2.608154296875,3.70247936248779,0.333333333333333,0.0,0.0,0.0,0.0,1.5242737531662,65.4767227172852,0.0687580779194832,0.0,1.0,0.577350258827209,-73.7963333129883,22.6060695648193,9.0,0.0,0.268640607595444,-13.102424621582,0.0,24.4615612030029,0.0,24.2630100250244,0.0,1.94841480255127,26.8959255218506,0.0,2.64946508407593,4.89970827102661,20.346492767334,112.798965454102,0.0,1.86913502216339,2.0803,9.0,15.4393062591553,367.042053222656,7.10682487487793,0.0,42.0,374.647430419922,0.0,0.0,444.134765625,4.25034856796265,23.7439308166504,0.0,3.50116086006165,382.892211914062,20.0,1.24000000953674,3.18897604942322,1.0,0.0,268.755554199219,2.13226652145386,0.417277187108994,0.564657151699066,1.02398812770844,0.25,0.0,-0.369916975498199,0.666666686534882,0.354670852422714,0.70710676908493,348.442779541016,0.0,0.349547892808914,1.0,0.0,-0.282145082950592,0.244554981589317,0.400000005960464,0.0,0.11801590025425,177.326751708984,0.0,0.0,0.0,0.520902693271637,0.0,519.848083496094,4.0,0.0,47.5333213806152,0.314999997615814,0.0,0.307772427797318,70.0,0.0,-0.34687864780426,0.0,0.0,-0.0615877658128738,0.0,1.33502495288849,0.0,0.317948848009109,0.176776692271233,5.0,0.0,0.0,1.0,5.0,0.755445003509521,0.0,0.0,3.0,1.0,0.69222754240036,0.157351940870285,0.780183434486389,0.0,1.0,0.0414673537015915,22.3655319213867,0.0,94.0,1.0,0.0,1.0,147.267227172852,165.979309082031,0.0,8.82192802429199,0.0,1.0,0.0,0.0,0.0,0.0,0.587174296379089,0.0,0.0,1.40122139453888,0.0612678863108158,0.0,41.1959991455078,0.0,0.0,0.0,0.0,0.0,31.9726791381836,1.0,0.678141891956329,0.0,43.8683
-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%29,12.0,354.602990150452,24.0,0.0,2.0,0.168365985155106,-0.986199975013733,11.9974088668823,0.0,1.28736889362335,0.0,20.3136,0.0,1.24337410926819,8.13148283418554,1.0,2.0,1.37565720081329,5.25,1.0,1421.0,1.51420867443085,12.0,0.0,5.58496236801147,0.0,0.972590446472168,472.100006103516,3.0,0.416929841041565,15.7575168609619,447.290588378906,124.0,0.0,-870.388977050781,5.4997181892395,9.57289028167725,0.0,12.0,0.0,89.4645614624023,0.0,0.0,-66.9550857543945,12.0,0.0,0.0,0.0,-0.35851177573204,0.0,80.6699981689453,3.6125431060791,229.447723388672,19.0,0.0,446.485534667969,1.0,0.0,0.0,28.0915412902832,0.0,1.0,0.0,3.0,18.0685501098633,38.0,0.0,11.0912427902222,5.0,20.3136005401611,0.136082768440247,0.920660376548767,0.161387354135513,3.0,0.0,11.3438882827759,8.13148307800293,0.276854544878006,25.0,7.9840874671936,5.25,0.2,0.0,1.0,4.0,0.0,6.15186405181885,302.698669433594,0.0584267415106297,0.0,0.0,5.14406204223633,-589.025573730469,15.8114490509033,25.0,0.0,0.320633500814438,-45.3110694885254,0.0,40.4512176513672,3.12564563751221,31.2985782623291,2.19868588447571,5.11621618270874,51.6930084228516,0.0,6.55718564987183,12.2937927246094,52.8098297119141,151.874984741211,0.0,9.29257202148438,3.946,25.0,49.9362373352051,1216.50219726562,12.2593088150024,0.0,124.0,1424.49877929688,0.0,0.0,1982.07556152344,6.53469562530518,38.2685508728027,1.0,2.54306387901306,2007.41613769531,31.0,1.89999997615814,4.89344024658203,1.0,0.0,1684.88427734375,3.17750811576843,0.671149611473083,0.560017168521881,2.01516962051392,1.62865054607391,6.48384094238281,-0.316678464412689,1.0,1.30798602104187,0.730296730995178,524.863342285156,1.50699305534363,0.0776693597435951,1.0,0.613401293754578,0.0330509319901466,0.224422037601471,0.5,0.0,-0.3865966796875,-217.842864990234,0.0,0.331163734197617,1.0,0.406718194484711,0.0,1316.87451171875,11.0,0.0,95.0466232299805,-3.09400010108948,0.0,0.660950601100922,465.0,0.0481125228106976,-1.28615295886993,0.0,0.0817336365580559,-0.0989379212260246,0.0,3.05568814277649,6.0,0.214147239923477,0.288675129413605,4.0,0.878584921360016,0.0,0.0,3.0,0.775577962398529,0.0,0.144337564706802,5.0,1.0,0.339049398899078,0.33513942360878,0.659761011600494,0.0,0.0,0.0415101982653141,44.9236068725586,0.0,95.18,1.0,0.0,0.0,155.276062011719,302.153869628906,6.0,19.0106220245361,0.0,0.0,0.0,0.0,4.52188587188721,14.4383792877197,0.727733850479126,0.0,1.46579539775848,0.0,0.0134987309575081,0.0,39.0512008666992,0.116858467459679,10.0,0.0,0.0,0.00449957698583603,34.9688529968262,1.0,0.83555680513382,0.0,76.809
-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%29,11.0,190.136995315552,15.0,0.0,2.0,0.264996498823166,1.73619997501373,11.8500003814697,0.0,1.32138526439667,0.0,11.484375,0.0,0.570337891578674,5.36507936507936,0.0,2.0,0.765579283237457,2.76543209876543,0.0,362.0,0.857429087162018,11.0,0.0,4.90689039230347,0.0,3.01439046859741,519.030029296875,0.0,0.283342331647873,11.0552406311035,169.08561706543,74.0,0.0,-207.638687133789,11.4635887145996,9.70891571044922,1.07576775550842,10.0,0.0,59.2510185241699,0.0,1.01626551151276,-25.0339088439941,8.0,0.0,0.0,,-0.325481712818146,0.0,41.8199996948242,4.77080821990967,282.470123291016,14.0,0.0,346.875885009766,,0.0,1.0,19.3355255126953,0.0,0.0,0.0,0.0,10.6733617782593,21.0,0.0,7.30886173248291,2.0,11.484375,0.151374712586403,0.842664301395416,0.26811695098877,5.0,2.0,6.14849710464478,5.36507940292358,0.251375645399094,16.0,5.12524175643921,2.76543211936951,0.125,,0.0,0.0,0.0,4.04780149459839,76.3515853881836,0.0762230679392815,0.0,,3.36411070823669,-93.7604370117188,15.2612771987915,16.0,0.0,0.356583535671234,-11.3042058944702,0.0,16.9089260101318,2.09264492988586,17.3286457061768,1.38631558418274,1.81439781188965,23.5455856323242,0.0,2.83498930931091,7.24847888946533,23.1587371826172,85.4902267456055,0.0,3.97108125686646,2.7624,16.0,18.9928302764893,846.215026855469,8.3441276550293,0.0,74.0,968.264526367188,0.0,0.0,1294.69812011719,4.62404251098633,31.1587238311768,0.0,2.96409726142883,1243.97448730469,26.0,2.45000004768372,3.08552765846252,1.0,0.0,913.325561523438,2.14216327667236,0.27905410528183,0.566929399967194,1.42868208885193,0.0,3.14734530448914,-0.258491635322571,1.0,0.969816863536835,0.5,366.065521240234,0.0,0.199997544288635,1.0,0.464180260896683,-0.0879223123192787,0.189323753118515,0.5,0.0,0.00060497474623844,113.384498596191,0.0,0.250395506620407,0.0,0.397872269153595,0.0,554.514526367188,7.0,0.0,44.3694343566895,2.29200005531311,0.0,0.374451279640198,194.0,0.0518340393900871,-0.459829568862915,,0.0675251036882401,-0.0554392449557781,,0.75809121131897,1.0,0.230691328644753,0.0,3.0,0.136082768440247,0.0,1.0,3.0,0.810676217079163,0.0,0.0,2.0,1.0,0.625548720359802,0.241744995117188,0.768179535865784,0.0,1.0,0.0428197979927063,30.0909690856934,,41.82,1.0,0.0,,127.551002502441,156.6337890625,7.0,8.7310676574707,,1.0,0.0,0.0,8.73702907562256,11.1401453018188,0.255252510309219,0.0,0.0,0.82706218957901,0.0,0.0,63.7247009277344,0.0410666055977345,8.0,0.0,0.0,0.0,15.995922088623,1.0,0.699252307415009,0.0,60.5638
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,6.0,107.518997192383,7.0,0.0,0.0,0.337058454751968,1.77209997177124,11.8500003814697,0.0,1.32158041000366,0.0,5.14285714285714,0.0,0.218217894434929,2.34375,0.0,0.0,0.188982233405113,1.5,0.0,42.0,0.145478591322899,6.0,0.0,3.80735492706299,,3.14033842086792,102.01000213623,,0.101906009018421,4.33075428009033,144.174957275391,30.0,0.0,-55.7806816101074,23.8549060821533,8.19937992095947,0.0,6.0,0.0,9.00265502929688,0.0,0.0,-13.1129503250122,4.0,0.0,0.0,,-0.199085682630539,0.0,0.0,5.88618183135986,137.505554199219,6.0,0.0,53.2003173828125,,0.0,0.0,8.67843627929688,0.0,0.0,0.0,,5.11288404464722,5.0,0.0,3.3938467502594,0.0,5.14285707473755,0.102062076330185,1.15243965481682e-08,0.469931423664093,0.0,0.0,2.74318218231201,2.34375,0.102062076330185,7.0,1.89384686946869,1.5,0.0,,,1.0,0.0,1.30671286582947,40.611270904541,2.66106003898869e-09,,,0.901047587394714,-15.712329864502,5.88603496551514,7.0,,0.352950394153595,-3.69366240501404,,14.7127532958984,0.20412415266037,8.95173740386963,0.0,0.40824830532074,11.9034748077393,0.0,0.433012694120407,2.29559659957886,8.90347480773926,0.0,,0.40824830532074,2.34,7.0,2.95173740386963,338.915740966797,4.5206446647644,0.0,30.0,351.276214599609,0.0,0.0,386.591156005859,2.4776303768158,16.0739650726318,0.0,2.0351574420929,229.686569213867,12.0,2.00999999046326,1.73200392723083,0.0,0.0,38.188850402832,0.985086858272552,0.0253398139029741,0.444301098585129,0.560145676136017,0.0,0.0,-0.00822960771620274,0.333333343267441,0.31843826174736,0.0,281.680511474609,0.0,-0.0041178073734045,0.0,0.0727392956614494,-0.000310150673612952,0.0,0.25,0.0,-1.23409672596608e-05,-6.66940498352051,0.0,0.0,0.0,0.524328827857971,0.0,108.980995178223,3.0,0.0,21.7913875579834,1.60399997234344,0.0,0.511838614940643,45.0,0.0320750139653683,-0.198028191924095,,0.0363696478307247,-0.0465525686740875,,0.288675129413605,1.0,0.187653392553329,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,,0.488161414861679,0.14755143225193,0.188867583870888,0.0,0.0,0.0308095030486584,4.67190074920654,,0.0,0.0,0.0,,38.7326316833496,14.9854917526245,5.0,2.44454622268677,,,0.0,,6.08364343643188,3.04182171821594,0.188982233405113,0.0,0.0,0.920625567436218,0.0,0.0,35.6720008850098,0.0,6.0,,0.0,0.0,34.9688529968262,,0.436286270618439,0.0,31.452
-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%29,0.0,336.260991096497,27.0,11.0,0.0,0.211255982518196,0.873000025749207,11.8900003433228,6.0,1.46523809432983,5.0,20.28,0.0,6.48212814331055,7.35626980534178,1.0,3.0,11.4271841049194,3.33615504566719,3.0,1772.0,16.3264007568359,0.0,0.0,5.75488758087158,0.0,0.762129008769989,4198.02978515625,1.0,0.258957266807556,15.3570356369019,131.555603027344,154.0,0.520020961761475,-244.398147583008,7.08723735809326,12.5746927261353,7.54717350006104,0.0,0.0,153.133026123047,0.0,6.02293872833252,-32.4400863647461,14.0,0.0,2.11247396469116,0.0,-0.392544031143188,0.0,57.5299987792969,3.90956783294678,493.503784179688,3.0,0.0,916.809387207031,0.0,0.25,3.0,22.6645069122314,0.0,2.0,0.0,0.0,19.3969764709473,53.0,0.0833333358168602,12.7536916732788,4.0,20.2800006866455,0.393634557723999,1.94258284568787,0.264209866523743,7.0,0.0,12.7133007049561,7.35626983642578,0.976046919822693,30.0,10.8875417709351,3.33615493774414,0.133333333333333,0.0,0.0,0.0,0.0,9.24518871307373,82.2300720214844,0.126494646072388,0.0,0.0,7.76904773712158,-152.763366699219,44.686279296875,30.0,0.0,0.468354851007462,-20.2769813537598,0.0,29.3234062194824,5.68195104598999,30.9962768554688,4.49253940582275,6.93012809753418,49.1028366088867,7.0,11.8592329025269,9.35697269439697,54.328369140625,136.23828125,0.0,17.4724674224854,4.1724,30.0,49.328369140625,2401.64306640625,17.6223011016846,0.0,154.0,2983.21728515625,0.0,0.0,4688.267578125,11.6528759002686,71.3177185058594,1.0,4.0574803352356,5092.56982421875,67.0,3.76999998092651,11.2231683731079,2.0,0.0,4363.2294921875,10.211859703064,0.267301738262177,0.559260249137878,8.7630443572998,0.409913837909698,7.27739477157593,-0.116824418306351,1.0,7.03657674789429,0.0,488.821105957031,5.83534479141235,-0.0112868472933769,1.0,5.27171230316162,-0.00525162275880575,0.21796053647995,0.5,0.0,-0.000274349440587685,361.948181152344,19.0,4.11148309707642,0.0,0.437623023986816,0.0,1161.20751953125,13.0,0.0,55.1045951843262,8.26299953460693,0.0833333358168602,0.210468962788582,603.0,0.393634557723999,-0.390999883413315,0.0,0.94347369670868,-0.0518992058932781,0.0,2.95213150978088,0.0,0.13934063911438,0.235702261328697,2.0,1.02234101295471,0.0,1.0,3.0,0.78203946352005,0.0,0.203263133764267,4.0,0.0,0.78953105211258,0.206971615552902,1.46675562858582,1.0,1.0,0.0362597666680813,64.0244140625,0.0,60.36,2.0,2.0,0.0,308.469177246094,573.060302734375,0.0,14.1666631698608,0.0,0.0,0.0,0.0,13.497633934021,25.3226547241211,2.44885730743408,0.0,7.3121509552002,0.705514132976532,0.235702261328697,0.0,102.640800476074,1.02234101295471,0.0,0.0,0.0,0.203263133764267,15.9969329833984,2.0,0.866847097873688,12.0,105.3153
-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%2C1-2H3,17.0,369.678991317749,27.0,3.0,1.0,0.162616550922394,1.35889995098114,11.8500003814697,0.0,1.27127027511597,0.0,21.7027348394768,0.0,1.32937717437744,10.6837606837607,0.0,5.0,1.67420542240143,5.75778546712803,3.0,2067.0,1.77848434448242,12.0,0.0,5.75488758087158,0.0,1.84660923480988,1899.07995605469,1.0,0.368225365877151,22.572286605835,235.751754760742,136.0,0.200000002980232,-517.048828125,0.801186323165894,10.0298566818237,2.77119731903076,12.0,0.0,266.08544921875,0.0,2.05043816566467,-29.4033241271973,15.0,0.81649661064148,0.0,0.0,-0.356752663850784,0.0,,4.53281450271606,503.517303466797,11.0,0.669432938098907,1104.30993652344,1.0,0.0,2.0,29.4618816375732,0.0,0.0,0.0,0.0,19.2254047393799,40.0,0.117851130664349,13.1177234649658,8.0,21.7027339935303,0.318041384220123,2.27181506156921,0.160198718309402,7.0,0.0,11.202486038208,10.6837606430054,0.441747069358826,29.0,9.618745803833,5.75778532028198,0.275862068965517,0.0,0.0,1.0,0.0,7.59929370880127,174.283981323242,0.100646197795868,0.0,0.0,5.8189582824707,-382.238189697266,33.1565551757812,29.0,2.0,0.457886070013046,-21.736967086792,0.0,38.8905944824219,3.78682804107666,34.6886711120605,2.50060105323792,3.73083829879761,48.3285636901855,1.0,5.7233247756958,16.6844215393066,50.1582832336426,60.9171180725098,0.0,7.30600070953369,4.2389,29.0,45.8195114135742,1679.76818847656,15.9787864685059,0.0,136.0,1934.95239257812,0.0,1.0,2607.95239257812,8.90849208831787,56.7974472045898,0.0,3.61605167388916,2534.701171875,49.0,2.67000007629395,6.35760688781738,1.0,0.0,2282.53393554688,4.47845315933228,0.705131709575653,0.526850938796997,2.99605178833008,0.0,3.24218940734863,-0.448169529438019,0.875,1.93850481510162,0.908560276031494,678.351928710938,0.0,0.0666452944278717,1.0,1.08461558818817,0.138980746269226,0.0824018269777298,0.466666668653488,0.0,-0.152998298406601,267.765533447266,0.0,0.601916432380676,0.0,0.286533266305923,0.0,1621.35876464844,14.0,0.0,58.8652076721191,1.91199994087219,0.0645497217774391,0.318898439407349,665.0,0.114182732999325,-0.699405491352081,0.0,0.145061954855919,-0.0397735089063644,0.0,1.50066709518433,4.0,0.167861729860306,0.0,6.0,0.303155303001404,0.0,0.0,7.0,0.917598187923431,0.0,0.0,8.0,3.0,0.681101560592651,0.304366320371628,1.49378633499146,0.0,0.0,0.0398527197539806,106.450645446777,0.0,65.82,0.0,0.0,0.0,372.234741210938,816.382202148438,8.0,21.7802562713623,0.0,0.0,0.0,0.0,12.3567848205566,16.3070964813232,0.675431251525879,0.142857149243355,0.0,0.538460552692413,0.0,0.0,109.198997497559,0.0734880417585373,11.0,1.0,0.0,0.0,34.9688529968262,0.0,0.855323314666748,1.0,101.241
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.0,249.372995376587,12.0,0.0,0.0,0.237977474927902,1.23819994926453,11.9985990524292,0.0,1.4171450138092,2.0,12.0,0.0,2.17930173873901,3.80622837370242,0.0,4.0,2.579829454422,2.77777777777778,2.0,185.0,2.66908669471741,0.0,0.0,4.58496236801147,0.0,1.5331392288208,229.080001831055,1.0,0.350129157304764,8.03177928924561,209.099716186523,56.0,0.25,-330.086791992188,3.1582350730896,10.640721321106,0.0,0.0,0.0,34.7012710571289,0.0,0.666666686534882,-33.9117813110352,5.0,0.0,0.5,0.0,-0.37572768330574,0.0,65.5699996948242,3.93399167060852,193.387023925781,4.0,0.5,305.282562255859,3.0,0.0,2.0,12.9718523025513,0.0,1.0,0.0,0.0,9.99156379699707,18.0,0.0,5.27602100372314,4.0,12.0,0.0,0.651146113872528,0.383022516965866,12.0,0.0,5.44885015487671,3.80622839927673,0.0,11.0,3.95977830886841,2.77777767181396,0.363636363636364,0.0,0.0,3.0,0.0,1.90775752067566,84.1598663330078,0.0810712203383446,0.0,1.0,0.61237245798111,-132.855545043945,22.27565574646,11.0,0.0,0.314978718757629,-13.6490421295166,0.0,43.8865509033203,0.0,26.7360820770264,0.0,4.10631465911865,56.8170166015625,1.0,5.50168991088867,4.30428075790405,51.2801818847656,71.8451080322266,0.0,5.88670253753662,2.1609,11.0,41.0520553588867,528.940979003906,8.82214546203613,0.0,56.0,579.542602539062,0.0,0.0,764.9052734375,4.27369785308838,25.7523441314697,0.0,3.0763521194458,659.521057128906,20.0,1.01999998092651,4.76484298706055,1.0,0.0,464.619964599609,2.31156826019287,0.704494714736938,0.57124125957489,1.21872746944427,0.333333343267441,0.0,-0.361801147460938,0.666666686534882,0.538121998310089,1.63299322128296,330.641632080078,1.0,0.00805314723402262,0.0,0.0,-0.225631818175316,0.178503036499023,0.400000005960464,0.0,0.352173954248428,-15.7126998901367,0.0,0.0,0.0,0.530925095081329,0.0,635.369323730469,4.0,0.0,46.8836326599121,0.52700001001358,0.0,0.519519507884979,86.0,0.0,-0.820118367671967,0.0,0.0,-0.084255650639534,0.0,2.31294894218445,0.0,0.221727967262268,0.433012694120407,4.0,0.709305644035339,0.0,1.0,4.0,0.821496963500977,0.0,0.216506347060204,4.0,2.0,0.480480462312698,0.151929691433907,0.758490979671478,0.0,1.0,0.0322292670607567,18.0473537445068,0.0,65.57,1.0,0.0,0.0,77.8357086181641,122.872184753418,0.0,5.22099828720093,0.0,0.0,0.0,0.0,0.0,0.0,2.16845107078552,0.0,0.0,0.0,0.447214275598526,0.0,47.5918006896973,0.377528458833694,0.0,0.0,0.0,0.132213309407234,34.9710578918457,1.0,0.530198156833649,0.0,47.9213
-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%29,10.0,272.178994178772,21.0,3.0,0.0,0.151823908090591,0.604600012302399,11.8500003814697,0.0,1.31853401660919,4.0,17.3553719008264,0.0,0.781716525554657,8.58501783590963,0.0,7.0,1.13643515110016,4.48753462603878,2.0,944.0,1.28214597702026,6.0,0.0,5.39231729507446,0.0,0.365541160106659,1344.06994628906,0.0,0.28095331788063,14.0981378555298,164.028900146484,102.0,0.090909093618393,-362.426940917969,3.51955103874207,10.6611194610596,2.31448364257812,6.0,0.94494080543518,103.953590393066,0.0,1.78482556343079,-32.6580047607422,11.0,1.5,0.0,0.0,-0.335649520158768,0.0,,4.61105537414551,405.676574707031,11.0,0.0,896.354919433594,0.0,0.0,2.0,27.9425220489502,0.0,0.0,0.0,0.0,15.2422761917114,30.0,0.078567422926426,10.16823387146,6.0,17.3553714752197,0.295360922813416,1.18703460693359,0.262404918670654,7.0,0.0,8.50371170043945,8.58501815795898,0.509192645549774,22.0,6.93421602249146,4.48753452301025,0.272727272727273,0.0,0.0,0.0,0.0,5.66351318359375,93.4481658935547,0.0841979682445526,0.0,0.0,4.46563529968262,-206.476608276367,29.0601406097412,22.0,1.0,0.321061968803406,-18.6054439544678,0.0,24.7633590698242,3.27417540550232,24.8240356445312,2.29967975616455,2.64256739616394,34.2592124938965,1.0,4.56873512268066,9.21168231964111,34.4853324890137,135.063354492188,0.0,6.4831428527832,2.7904,22.0,36.3665313720703,1243.20520019531,12.1523876190186,0.0,102.0,1436.88830566406,0.0,1.0,1978.05712890625,6.85977077484131,44.7818603515625,0.0,3.69942092895508,1958.98767089844,41.0,2.23000001907349,4.55622959136963,3.0,0.0,1813.93151855469,3.08841872215271,0.563475012779236,0.479849487543106,2.01892852783203,0.16666667163372,4.17979383468628,-0.564393401145935,0.833333313465118,1.29169356822968,0.577350258827209,434.642120361328,0.0,0.566846787929535,2.0,0.744679570198059,-0.520853102207184,0.237075746059418,0.454545468091965,0.0,0.440394252538681,241.647674560547,2.0,0.439144015312195,0.0,0.517622590065002,0.0,1258.78186035156,10.0,0.0,60.6005249023438,3.83299994468689,0.0322748608887196,0.287918776273727,360.0,0.095616765320301,-0.63616544008255,0.0,0.12275443226099,-0.0573243647813797,0.0,1.10490465164185,2.0,0.127113193273544,0.0,6.0,0.247525274753571,0.0,2.0,7.0,0.762924253940582,0.0,0.0,6.0,1.0,0.712081253528595,0.240047827363014,1.5733654499054,0.0,2.0,0.0490473136305809,49.4038162231445,0.0,92.23,2.0,0.0,0.0,231.116165161133,510.658325195312,4.0,15.9190082550049,0.0,2.0,0.0,0.0,5.97891187667847,9.36579990386963,0.34454944729805,0.0,0.0,0.431734144687653,0.0,0.0,78.2163009643555,0.0646115019917488,6.0,1.0,0.0,0.0,15.9969310760498,2.0,0.782184898853302,2.0,81.7026
-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%2C1H3,6.0,342.595991134644,23.0,4.0,1.0,0.169446989893913,1.56050002574921,,0.0,1.38493394851685,3.0,21.0434782608696,0.0,1.13761103153229,8.90909090909091,0.0,1.0,1.60648703575134,5.5,5.0,1082.0,2.05003142356873,6.0,0.0,5.52356195449829,0.0,2.4351601600647,790.109985351562,4.0,,12.3057947158813,355.802825927734,112.0,0.0,-565.031127929688,0.0,,1.78549027442932,6.0,0.0,90.1730728149414,0.0,0.777652323246002,-49.103588104248,9.0,0.0,0.125,0.0,,0.0,71.5199966430664,,230.842956542969,13.0,0.0,366.589141845703,1.0,0.0,1.0,10.4127864837646,0.0,1.0,0.0,3.0,17.7840919494629,37.0,0.0,10.6284465789795,8.0,21.043478012085,0.0555555559694767,1.70482301712036,0.231869488954544,7.0,0.0,10.2648763656616,8.90909099578857,0.124002821743488,23.0,6.90275955200195,5.5,0.347826086956522,0.0,2.0,4.0,0.0,5.49538612365723,208.730239868164,0.138538226485252,0.0,0.0,4.86656904220581,-331.47314453125,22.7326908111572,23.0,1.0,0.454230338335037,-28.8064117431641,0.0,39.3967247009277,3.78215932846069,29.7418823242188,2.03072142601013,4.56718683242798,45.4100112915039,0.0,6.19432258605957,7.74763345718384,47.4729919433594,0.0,0.0,9.86476612091064,5.0234,23.0,56.1204414367676,1184.12048339844,12.7255487442017,0.0,112.0,1376.68359375,0.0,0.0,1908.01538085938,7.01411056518555,40.1473083496094,0.0,2.85333824157715,2167.85717773438,36.0,1.57000005245209,4.92907810211182,0.0,0.0,2153.13745117188,3.12361669540405,0.516446053981781,0.45148092508316,2.28157877922058,1.44224953651428,3.53277564048767,-0.220529720187187,0.800000011920929,1.5752956867218,0.0,586.645812988281,1.63299322128296,-0.0224957801401615,0.0,0.927684962749481,0.163731664419174,0.0,0.444444447755814,0.0,-0.0129569862037897,-124.959884643555,1.0,0.411104530096054,2.0,0.47922271490097,0.0,931.620300292969,8.0,0.0,59.5163726806641,4.8289999961853,0.0,0.606503665447235,309.0,0.020833333954215,-0.963155567646027,0.0,0.0383675172924995,-0.0837022736668587,0.0,2.72697305679321,4.0,0.262456744909286,0.288675129413605,5.0,0.851455628871918,0.0,0.0,1.0,1.0,0.0,0.144337564706802,8.0,0.0,0.393496304750443,0.222194209694862,0.624890089035034,0.0,0.0,0.0177497006952763,40.1794013977051,0.0,94.88,0.0,0.0,0.0,135.423049926758,215.057983398438,2.0,6.10861778259277,0.0,0.0,0.0,0.0,4.84461307525635,8.86262512207031,0.588813781738281,0.908560276031494,1.37001347541809,0.0,0.0134987309575081,0.0,43.6666984558105,0.114049226045609,5.0,0.0,0.0,0.00449957698583603,,0.0,0.818180620670319,1.0,82.312
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,6.0,122.105997085571,10.0,0.0,3.0,0.471282511949539,1.54589998722076,11.8900003433228,0.0,1.51859033107758,0.0,8.1,0.0,1.01162731647491,2.93877551020408,0.0,1.0,0.882540822029114,1.75,3.0,111.0,1.17420744895935,6.0,0.0,4.32192802429199,0.0,2.38980674743652,439.010009765625,0.0,0.0673320740461349,8.08380031585693,75.1471252441406,48.0,0.766309440135956,-48.1893424987793,8.63361835479736,8.58035278320312,2.44948983192444,6.0,0.0,26.5895080566406,1.0,5.42161178588867,-7.98197746276855,5.0,0.0,0.0,0.0,-0.302248537540436,0.0,26.0200004577637,5.95733261108398,285.775207519531,7.0,0.0,183.258102416992,0.0,0.0,3.0,13.6912422180176,0.0,0.0,0.0,0.0,7.72361469268799,13.0,0.0,4.60906076431274,0.0,8.10000038146973,0.0555555559694767,0.211572408676147,0.330753862857819,0.0,0.0,4.380539894104,2.93877553939819,0.222222223877907,10.0,3.42994904518127,1.75,0.0,0.0,0.0,0.0,0.0,2.10210156440735,27.1222763061523,0.0261723920702934,0.0,0.0,1.57683420181274,-17.3926105499268,13.5516910552979,10.0,0.0,0.27522200345993,-2.88087391853333,0.0,10.3599882125854,0.601579308509827,10.1661853790283,0.111111111938953,2.15380668640137,14.3323707580566,0.0,2.17273211479187,5.19848012924194,13.498556137085,18.3194122314453,0.0,3.37359476089478,2.194,10.0,6.33237028121948,575.280090332031,6.73205089569092,0.0,48.0,632.276123046875,0.0,0.0,832.702697753906,3.44337558746338,25.6083087921143,0.0,2.673748254776,699.80517578125,23.0,2.33999991416931,2.79305505752563,1.0,0.0,288.913543701172,1.88237142562866,0.0189050417393446,0.659160614013672,0.982852399349213,0.0,3.30192732810974,-0.00777870789170265,0.666666686534882,0.630813658237457,0.0,342.602905273438,0.0,-0.00169519090559334,0.0,0.205973982810974,0.000671955232974142,0.0507572144269943,0.400000005960464,0.0,0.0014538960531354,210.628082275391,0.0,0.0328614637255669,0.0,0.584207713603973,0.0,231.447448730469,4.0,0.0,21.6732196807861,1.5,0.0,0.208208575844765,80.0,0.020833333954215,-0.133517205715179,0.0,0.0745281279087067,-0.0221154987812042,0.0,0.942809045314789,4.0,0.19353649020195,0.0,1.0,0.333333343267441,0.0,0.0,1.0,0.949242770671844,0.0,0.0,0.0,0.0,0.791791439056396,0.232305318117142,0.507749378681183,0.0,1.0,0.0379340387880802,15.5649728775024,0.0,26.02,0.0,0.0,0.0,103.142654418945,66.1419372558594,2.0,4.94147491455078,0.0,0.0,0.0,0.0,0.333333343267441,5.65685415267944,0.516346037387848,0.0,0.0,4.01597547531128,0.0,0.0,47.3516006469727,0.131445854902267,3.0,0.0,0.0,0.0,14.0030784606934,0.0,0.509430050849915,0.0,45.0654
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,120.912996292114,5.0,0.0,0.0,0.345452934503555,3.01099991798401,11.999472618103,0.0,1.60233974456787,0.0,5.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,3.32192802429199,0.0,9.06612110137939,4.03999996185303,0.0,0.483373016119003,2.01980471611023,272.470520019531,20.0,0.0,-125.759460449219,18.1401920318604,6.35020112991333,0.0,0.0,0.0,3.61671686172485,0.0,0.0,-29.1115779876709,2.0,0.0,0.0,0.0,-0.160444676876068,0.0,0.0,3.84999990463257,82.206771850586,0.0,0.0,37.9427452087402,2.0,0.0,0.0,37.9427452087402,0.0,1.0,0.0,2.0,4.5,0.0,0.0,2.0,0.0,5.0,0.0,0.453114211559296,0.359820038080215,5.0,0.0,3.0,1.0,0.0,4.0,0.0,,0.0,0.0,0.0,4.0,0.0,0.0,96.6391143798828,0.22433565557003,0.0,0.0,0.0,-44.6040267944336,3.24600005149841,4.0,0.0,0.400000005960464,-10.325216293335,0.0,23.4295959472656,0.0,9.06704521179199,0.0,0.0,29.8908538818359,0.0,0.0,0.839924275875092,0.0,82.206771850586,0.0,0.0,2.0143,4.0,0.0,117.402870178223,3.52371573448181,0.0,20.0,110.674240112305,0.0,0.0,113.677749633789,1.51185786724091,7.23400020599365,0.0,0.726766169071198,0.0,5.0,1.12999999523163,1.57142853736877,0.0,0.0,0.0,0.0,0.274052321910858,0.39999994635582,0.0,0.0,0.0,-0.213030725717545,1.0,0.0,0.0,272.470520019531,0.0,0.0760045647621155,0.0,0.0,0.0,0.23177906870842,0.5,0.0,0.0,-190.263748168945,0.0,0.0,0.0,0.802339732646942,0.0,163.702209472656,1.0,0.0,67.0543212890625,2.58999991416931,0.0,0.768220901489258,12.0,0.0,-0.354574292898178,0.0,0.0,-0.0820790603756905,0.0,2.0,0.0,1.0,0.5,0.0,0.0,0.0,0.0,0.0,0.768220901489258,0.0,0.0,0.0,0.0,0.23177906870842,0.061883233487606,0.106978215277195,0.0,0.0,0.106978215277195,1.32031834125519,0.0,0.0,0.0,0.0,0.0,29.1568775177002,13.4574298858643,0.0,13.4574298858643,0.0,0.0,0.0,0.0,0.0,0.0,0.647939085960388,0.0,0.0,82.206771850586,0.0918367356061935,0.0,17.5790004730225,0.0,0.0,0.0,0.0,0.0,34.9701538085938,0.0,0.603134989738464,0.0,16.653
-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,18.0,319.1059923172,22.0,0.0,3.0,0.24654084444046,0.889299988746643,11.9985122680664,1.0,1.24122893810272,0.0,16.84375,0.0,1.76092565059662,7.26643598615917,2.0,3.0,2.47250819206238,3.44047080126754,0.0,942.0,3.08598327636719,18.0,0.0,5.45943164825439,0.0,0.790854513645172,834.049987792969,0.0,0.145695671439171,11.8656921386719,283.29736328125,116.0,0.0,-431.388916015625,3.53166508674622,12.9955682754517,0.0,18.0,0.5,94.8415756225586,0.0,0.0,-38.0903930664062,9.0,0.0,0.0,0.0,-0.375481575727463,0.0,,6.18669652938843,307.741271972656,6.0,0.0,468.610717773438,2.0,0.0,0.0,24.701961517334,0.0,1.0,0.0,0.0,15.5791397094727,38.0,0.0,10.6200456619263,3.0,16.84375,0.268728733062744,1.54918766021729,0.386515229940414,2.0,0.0,9.52598857879639,7.2664361000061,0.301031023263931,24.0,8.29075717926025,3.44047069549561,0.125,0.0,0.0,2.0,0.0,6.78583812713623,167.439697265625,0.130560249090195,0.0,0.0,5.46850252151489,-254.967529296875,16.5984840393066,24.0,0.0,0.474370121955872,-22.5128955841064,2.0,38.9199523925781,3.35092282295227,28.9003086090088,2.2491466999054,4.19486522674561,43.4955825805664,0.0,7.2463264465332,5.73023414611816,50.4159812927246,83.0167083740234,0.0,10.7125568389893,4.0676,24.0,51.8389778137207,1720.2841796875,12.960280418396,0.0,116.0,2049.92797851562,0.0,1.0,2945.77465820312,7.36636352539062,45.2835159301758,0.0,4.58627080917358,3230.16455078125,34.0,2.77999997138977,5.66793870925903,1.0,0.0,2997.294921875,4.08555698394775,0.293274015188217,0.399153888225555,2.80778479576111,0.0,3.5395290851593,-0.160541728138924,0.800000011920929,1.93493592739105,0.0,508.021942138672,3.29876971244812,0.104362353682518,0.0,1.02913534641266,-0.178412735462189,0.140459015965462,0.444444447755814,0.0,0.157623410224915,24.4439220428467,0.0,0.573522448539734,0.0,0.36770486831665,0.0,899.999633789062,8.0,0.0,62.7923545837402,0.651000022888184,0.0,0.479321211576462,333.0,0.0748005658388138,-0.729882776737213,0.0,0.100394360721111,-0.0644465386867523,0.0,1.52712869644165,5.0,0.139135599136353,0.096225045621395,3.0,0.688258171081543,0.0,1.0,3.0,0.8595409989357,0.0,0.135508760809898,3.0,0.0,0.520678758621216,0.112193405628204,0.792859673500061,0.0,1.0,0.0417941547930241,42.2626075744629,0.0,46.01,1.0,0.0,0.0,181.886993408203,276.967041015625,11.0,14.5998134613037,0.0,0.0,0.0,0.0,14.0052347183228,18.0313930511475,0.821686208248138,0.0,4.18404912948608,2.20997834205627,0.0279508493840694,0.0,97.0450973510742,0.213764876127243,10.0,0.0,0.0,0.0267026145011187,34.970157623291,1.0,0.672070026397705,0.0,87.0368
-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%2C1-2H3,6.0,225.589994430542,16.0,2.0,1.0,0.254872262477875,1.72500002384186,11.9885320663452,0.0,1.54867684841156,0.0,12.4567474048443,0.0,1.69994032382965,4.704,1.0,1.0,1.79290997982025,2.65140478668054,4.0,436.0,1.7035984992981,6.0,0.0,5.0,0.0,2.97562503814697,721.039978027344,1.0,0.309305399656296,10.4229288101196,166.872024536133,84.0,0.5,-189.444595336914,2.25738501548767,9.9193229675293,2.32680511474609,6.0,0.0,55.9758186340332,0.0,1.53261888027191,-21.5523090362549,8.0,0.0,2.0,0.0,-0.352608799934387,0.0,,5.12343740463257,286.933349609375,6.0,0.0,325.746459960938,1.0,0.0,2.0,13.0547103881836,0.0,1.0,0.0,0.0,11.7591485977173,23.0,0.0833333358168602,7.50483703613281,2.0,12.4567470550537,0.392258912324905,1.42886519432068,0.182013660669327,0.0,0.0,7.3335337638855,4.7039999961853,0.603056311607361,17.0,5.99384927749634,2.6514048576355,0.117647058823529,0.0,0.0,1.0,0.0,4.12720775604248,75.727424621582,0.137088656425476,0.0,0.0,3.02738237380981,-85.9709701538086,19.2588977813721,17.0,1.0,0.493111580610275,-9.78055381774902,0.0,25.6216793060303,1.78807926177979,20.5017585754395,1.10520613193512,3.78752446174622,31.2838649749756,0.0,4.76312971115112,7.09694814682007,32.6190643310547,37.1898956298828,0.0,5.45409536361694,2.5779,17.0,19.72265625,996.79443359375,10.1212186813354,0.0,84.0,1148.994140625,0.0,1.0,1594.14123535156,5.56661176681519,35.3391036987305,0.0,1.89711546897888,1359.8828125,30.0,2.33999991416931,4.99769687652588,0.0,0.0,913.11376953125,3.02722191810608,0.305003017187119,0.569812953472137,1.79151511192322,0.0,1.31037068367004,-0.0886966586112976,1.0,1.13378620147705,0.333333343267441,416.615478515625,1.10520946979523,-0.0664209350943565,1.0,0.570277631282806,-0.0134287076070905,0.0819512009620667,0.5,0.0,0.0121469367295504,120.061317443848,2.0,0.344573110342026,0.0,0.485752314329147,0.0,515.191040039062,7.0,0.0,34.6070213317871,1.12199997901917,0.0322748608887196,0.367717176675797,214.0,0.128325432538986,-0.417457789182663,0.0,0.176137447357178,-0.0474924072623253,0.0,1.78617906570435,2.0,0.20617114007473,0.20412415266037,3.0,0.603553414344788,0.0,0.0,3.0,0.918048799037933,0.0,0.117851130664349,2.0,1.0,0.632282853126526,0.260673254728317,0.717810928821564,0.0,0.0,0.0287672020494938,26.315034866333,0.0,29.54,0.0,1.0,0.0,130.211883544922,147.825485229492,4.0,5.92429780960083,0.0,0.0,0.0,0.0,5.51854038238525,7.22055578231812,1.33302557468414,0.0,1.52020657062531,0.116708472371101,0.176776692271233,0.0,66.5615997314453,0.190184742212296,5.0,0.0,0.0,0.0322748608887196,34.9688529968262,0.0,0.647404074668884,0.0,59.5152
-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%29,11.0,337.224991798401,26.0,5.0,1.0,0.160077944397926,-1.26279997825623,11.9961566925049,1.0,1.36910653114319,0.0,18.0555555555556,0.0,2.77030611038208,6.51878678134903,1.0,6.0,3.90453624725342,2.78260869565217,3.0,1537.0,4.88445854187012,6.0,0.0,5.70043992996216,0.0,1.5946638584137,2054.07006835938,2.0,0.290363430976868,16.2329349517822,177.203704833984,154.0,0.0,-366.452941894531,3.52398204803467,11.0307741165161,1.49277532100677,6.0,0.0,143.572113037109,0.0,1.60201346874237,-37.7910346984863,12.0,0.0,0.0,0.0,-0.35058867931366,0.0,,4.42621755599976,445.263275146484,10.0,0.0,920.793518066406,0.0,0.0,1.0,23.4557151794434,0.288675129413605,0.0,0.16666667163372,1.0,18.1624069213867,46.0,0.19245009124279,12.4355611801147,3.0,18.0555553436279,0.747084856033325,1.63193392753601,0.219496935606003,2.0,0.0,12.3126316070557,6.51878690719604,1.42468857765198,30.0,10.5243587493896,2.9512140750885,0.1,0.0,0.0,1.0,0.0,9.19651889801025,110.30345916748,0.100532278418541,0.0,0.0,7.54474592208862,-228.104858398438,33.1095542907715,30.0,3.0,0.342552125453949,-23.5236721038818,0.0,30.9054145812988,5.85086727142334,33.0737266540527,4.29583835601807,5.76719188690186,49.426815032959,4.0,9.28699684143066,11.0379219055176,52.0220603942871,165.345108032227,0.0,13.8408708572388,0.948800000000001,30.0,52.8895721435547,1899.03576660156,14.6900577545166,0.0,154.0,2385.31518554688,0.0,3.0,3531.7734375,9.27833366394043,54.372444152832,1.0,3.56307935714722,3513.37939453125,48.0,2.77999997138977,8.09466457366943,1.0,0.0,3237.10498046875,6.15674209594727,0.658609807491302,0.620663285255432,4.78015518188477,0.94494080543518,13.5745048522949,-0.23750464618206,1.0,3.37702131271362,0.0,457.121856689453,0.0,-0.124323338270187,2.0,2.20120310783386,-0.154291987419128,0.265628725290298,0.5,0.0,0.286051571369171,268.059539794922,0.0,1.32801043987274,0.0,0.405891090631485,0.288675129413605,1287.24645996094,11.0,0.129099443554878,61.2467498779297,1.65400004386902,0.149071201682091,0.284679710865021,534.0,0.483115047216415,-0.58871066570282,0.0,0.755220532417297,-0.0607117116451263,0.0,2.31368446350098,4.0,0.130930811166763,0.0,3.0,0.810043215751648,0.0,0.0,5.0,0.734371244907379,1.0,0.0,3.0,0.0,0.715320289134979,0.259978085756302,1.47926485538483,0.0,1.0,0.0376818627119064,63.1568603515625,0.0,69.81,2.0,0.0,0.0,277.161682128906,573.16357421875,2.0,14.6004076004028,0.0,0.0,0.0,0.0,6.56171941757202,23.052490234375,1.22196161746979,0.685006737709045,0.0,0.440582901239395,0.0,0.0,92.1615982055664,0.324476182460785,6.0,0.0,0.0,0.0,18.9984073638916,1.0,0.806601583957672,6.0,89.1661
-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%2C1-2H3,12.0,232.200994491577,19.0,0.0,2.0,0.207017943263054,2.61719989776611,11.8500003814697,0.0,1.28610038757324,0.0,13.9591836734694,0.0,1.39080572128296,6.18549346016647,0.0,2.0,1.92098355293274,2.88,0.0,688.0,2.28311467170715,12.0,0.0,5.24792766571045,0.0,6.84973573684692,1179.02001953125,0.0,0.0911364629864693,14.3170166015625,127.767425537109,100.0,0.333333343267441,-141.112319946289,0.359733730554581,11.0028762817383,4.42956924438477,12.0,0.0,102.638031005859,0.0,2.74635624885559,-7.74256992340088,10.0,0.0,0.0,0.0,-0.228770405054092,0.0,,6.72762775421143,396.399444580078,10.0,0.0,437.802093505859,0.0,0.0,2.0,21.0160446166992,0.0,0.0,0.0,0.0,13.2422761917114,29.0,0.078567422926426,9.2708568572998,2.0,13.9591836929321,0.451980829238892,1.33133089542389,0.214712023735046,0.0,0.0,8.07782554626465,6.18549346923828,0.532351434230804,21.0,7.23502588272095,2.88000011444092,0.0952380952380952,0.0,0.0,0.0,0.0,5.8915319442749,66.9714508056641,0.092989407479763,0.0,0.0,4.67290782928467,-73.9664077758789,22.3177261352539,21.0,2.0,0.380504727363586,-4.05839872360229,0.0,19.7199764251709,2.86039996147156,22.0247287750244,2.04972124099731,2.97240233421326,30.3294811248779,1.0,4.86047220230103,9.91165065765381,29.9971122741699,2.44455170631409,0.0,6.7983341217041,3.4368,21.0,26.3294811248779,1412.80847167969,11.3226308822632,0.0,100.0,1666.41394042969,0.0,1.0,2350.83618164062,6.55828380584717,44.1222724914551,0.0,3.07403540611267,2253.35498046875,37.0,3.10999989509583,4.87072896957397,0.0,0.0,1887.90637207031,3.7508020401001,0.121351160109043,0.478097856044769,2.5759642124176,0.0,2.94168281555176,-0.0363325290381908,1.0,1.72290027141571,0.0,521.722351074219,0.0,-0.0586581453680992,1.0,0.924260079860687,0.0335275791585445,0.0046636899933219,0.5,0.0,0.00127324962522835,268.632019042969,0.0,0.5450399518013,0.0,0.427497804164886,0.0,578.914428710938,9.0,0.0,28.7586154937744,2.10599994659424,0.0333333350718021,0.243753343820572,314.0,0.164150029420853,-0.269212603569031,0.0,0.181379377841949,-0.0147711923345923,0.0,0.990399062633514,2.0,0.0632284507155418,0.0,2.0,0.40432870388031,1.0,0.0,2.0,0.995336294174194,0.0,0.0,2.0,0.0,0.75624668598175,0.269223928451538,0.835234224796295,0.0,0.0,0.0400941856205463,47.7570114135742,0.0,6.48,0.0,0.0,0.0,207.77946472168,229.481369018555,10.0,11.0159149169922,0.0,0.0,0.0,0.0,14.4383573532104,14.3306255340576,0.534113764762878,1.0,0.0,0.0,0.0,0.0,89.7050018310547,0.166297644376755,12.0,0.0,0.0,0.0,14.0040912628174,0.0,0.861065924167633,1.0,74.6884
-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%2C1H3,6.0,200.104994773865,15.0,2.0,1.0,0.202075392007828,-0.797699987888336,11.8500003814697,0.0,1.31982827186584,3.0,13.0666666666667,0.0,0.530334234237671,5.915,1.0,2.0,0.55855268239975,3.5,2.0,384.0,0.594223082065582,6.0,0.0,4.90689039230347,0.0,0.636325299739838,519.049987792969,1.0,0.293453007936478,14.2551670074463,207.913146972656,70.0,0.0,-368.003234863281,7.15331315994263,8.74135208129883,1.3731781244278,6.0,0.0,52.1532783508301,0.0,0.831968307495117,-47.8038711547852,9.0,0.0,0.0,0.0,-0.358670502901077,3.0,86.9899978637695,4.66600036621094,315.687591552734,12.0,0.0,558.762451171875,0.0,0.0,1.0,24.8588085174561,0.0,0.0,0.0,0.0,11.4222850799561,21.0,0.0,7.05774927139282,4.0,13.0666666030884,0.0555555559694767,0.388607621192932,0.138021200895309,6.0,0.0,6.16468095779419,5.91499996185303,0.198741674423218,15.0,4.96196317672729,3.5,0.266666666666667,0.0,0.0,0.0,0.0,3.26786708831787,108.863471984863,0.0272608250379562,0.0,0.0,2.48081135749817,-192.686767578125,15.9924840927124,15.0,0.0,0.304625988006592,-25.0301418304443,0.0,18.8723449707031,1.48509001731873,16.9925518035889,0.747427940368652,2.64976906776428,23.7632961273193,0.0,3.2784628868103,11.8990440368652,26.5340423583984,197.705490112305,0.0,4.57675981521606,1.3702,15.0,20.0953884124756,671.811584472656,8.22705173492432,0.0,70.0,746.199829101562,0.0,0.0,965.649047851562,4.47955131530762,29.6115169525146,0.0,1.96751534938812,932.915832519531,27.0,2.00999999046326,2.99902367591858,3.0,0.0,672.465637207031,1.74266445636749,0.463748753070831,0.595689594745636,1.00013327598572,1.43247032165527,5.08567523956299,-0.204763993620872,0.800000011920929,0.605089843273163,0.961124539375305,325.895233154297,0.0,0.0160555709153414,1.0,0.284876465797424,0.0289557874202728,0.377588272094727,0.444444447755814,0.0,-0.219823092222214,107.774436950684,1.0,0.115623779594898,0.0,0.419512659311295,0.0,926.765686035156,8.0,0.0,72.6626815795898,2.06599998474121,0.0,0.39708337187767,202.0,0.020833333954215,-0.70283180475235,0.0,0.0383675172924995,-0.0912983268499374,0.0,1.06622350215912,4.0,0.165758773684502,0.0,5.0,0.3900166451931,0.0,0.0,5.0,0.622411727905273,0.0,0.0,4.0,1.0,0.602916598320007,0.376038491725922,1.06715369224548,0.0,3.0,0.0474766492843628,28.8002033233643,0.0,86.99,3.0,0.0,0.0,165.294250488281,292.568420410156,2.0,13.0160903930664,0.0,0.0,0.0,0.0,1.96925938129425,7.43653535842896,0.310001134872437,0.0,0.0,0.71937882900238,0.0,0.0,54.3664016723633,0.0427564010024071,5.0,0.0,0.0,0.0,15.998927116394,3.0,0.807293593883514,1.0,52.0099
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,6.0,253.130997657776,16.0,0.0,0.0,0.246677607297897,0.958400011062622,,0.0,1.23702800273895,0.0,14.0625,0.0,1.95733618736267,6.07438016528926,0.0,2.0,1.89544641971588,4.0768,0.0,473.0,1.34018862247467,6.0,0.0,5.0,0.0,0.918530583381653,436.079986572266,2.0,,12.1782064437866,167.743270874023,76.0,0.25,-211.83479309082,3.99025559425354,,1.46059346199036,6.0,0.0,57.3047180175781,0.0,0.755928933620453,-22.285701751709,9.0,0.0,0.0,1.0,,0.0,103.730003356934,,339.503601074219,14.0,1.5,428.742523193359,0.0,0.0,2.0,17.9982891082764,0.0,0.0,0.0,0.0,12.1817979812622,22.0,0.0,7.50414896011353,5.0,14.0625,0.0833333358168602,0.597023785114288,0.221017450094223,7.0,0.0,6.74671363830566,6.07438039779663,0.107038088142872,16.0,5.32280158996582,4.07679986953735,0.3125,0.0,1.0,0.0,0.0,3.29462146759033,85.0872497558594,0.0490239486098289,0.0,1.0,2.34263110160828,-107.452529907227,24.2760696411133,16.0,0.0,0.190650805830956,-11.3043527603149,0.0,32.0105018615723,1.48297488689423,31.4600963592529,0.919575989246368,3.17546796798706,39.1643333435059,0.0,3.61139726638794,8.88958644866943,34.4845085144043,32.1917762756348,0.0,3.32441973686218,3.6647,16.0,26.6522636413574,693.707824707031,10.3642416000366,0.0,76.0,775.851684570312,0.0,0.0,1011.31475830078,6.71707820892334,32.3879318237305,0.0,2.69159626960754,941.282531738281,26.0,1.46000003814697,5.80359888076782,0.0,0.0,714.598388671875,4.15885210037231,0.471293717622757,0.529085576534271,1.84313929080963,0.5,0.333333343267441,-0.375673890113831,0.800000011920929,1.06243455410004,0.825481832027435,475.055084228516,0.0,0.346277505159378,0.0,0.536446928977966,-0.249108284711838,0.0634637251496315,0.444444447755814,0.0,0.012201658450067,171.760330200195,0.0,0.349500179290771,1.0,0.517291605472565,0.0,640.577331542969,8.0,0.0,40.283992767334,3.48000001907349,0.0,0.330693542957306,220.0,0.0277777779847383,-0.417616724967957,0.0,0.0237628296017647,-0.0439346246421337,0.0,1.63090085983276,2.0,0.235523015260696,0.176776692271233,6.0,0.16666667163372,0.0,0.0,4.0,0.936536252498627,0.0,0.0,5.0,3.0,0.669306457042694,0.297468960285187,0.845234453678131,0.0,0.0,0.0354823060333729,30.8414192199707,0.0,115.41,0.0,0.0,0.0,172.212142944336,217.478302001953,4.0,9.12957668304443,0.0,0.0,0.0,0.0,3.30192732810974,5.65685415267944,1.09271574020386,0.0,0.0,0.518982648849487,0.111803397536278,0.0,33.2788009643555,0.0124225998297334,6.0,0.0,0.0,0.0,,0.0,0.906171441078186,0.0,64.421
-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%2C1-2H3,12.0,362.62598991394,25.0,0.0,1.0,0.149744272232056,2.28889989852905,11.9973964691162,0.0,1.26726317405701,3.0,21.301775147929,0.0,1.1477210521698,9.27392257121987,3.0,3.0,1.19445610046387,6.2823147647377,2.0,1770.0,1.2579607963562,12.0,0.0,5.64385604858398,0.0,5.23906326293945,921.090026855469,1.0,0.438257038593292,23.8065338134766,337.885650634766,126.0,0.25,-749.646118164062,0.997903943061829,9.36696434020996,1.75902152061462,12.0,0.0,150.372329711914,0.0,2.70717000961304,-53.9361114501953,15.0,0.0,0.154303357005119,0.0,-0.33238160610199,0.0,,3.5683126449585,415.155212402344,14.0,0.608220219612122,921.079345703125,1.0,0.0,2.0,36.4147338867188,0.0,1.0,0.0,3.0,18.6125202178955,37.0,0.0,11.7017269134521,7.0,21.3017749786377,0.151374712586403,1.10227537155151,0.0998041853308678,7.0,0.0,11.3343372344971,9.27392292022705,0.268025726079941,26.0,8.49458789825439,6.28231477737427,0.269230769230769,0.0,0.0,4.0,0.0,5.88709020614624,254.441711425781,0.0463013797998428,0.0,0.0,4.77489423751831,-564.51416015625,26.2666912078857,26.0,0.0,0.280769854784012,-40.616096496582,1.0,40.6767501831055,3.01083278656006,32.3541069030762,2.14702105522156,4.80073833465576,51.8040962219238,1.0,5.57482481002808,20.3282661437988,52.85302734375,114.174057006836,0.0,7.23939561843872,4.4864,26.0,43.4594535827637,1248.28393554688,13.8894453048706,0.0,126.0,1423.228515625,0.0,1.0,1912.31396484375,7.33368825912476,44.9873085021973,0.0,2.37599158287048,1889.39428710938,38.0,2.23000001907349,5.27263355255127,0.0,0.0,1575.09545898438,3.28975582122803,0.934381783008575,0.587796866893768,1.97649586200714,0.0,5.04042720794678,-0.534161746501923,0.875,1.22076666355133,0.825481832027435,638.866821289062,1.38199138641357,0.020424934104085,1.0,0.569334506988525,0.105499461293221,0.151617348194122,0.466666668653488,0.0,-0.0931133553385735,77.2695541381836,0.0,0.319513887166977,0.0,0.398696392774582,0.0,1670.72546386719,14.0,0.0,90.350845336914,2.96799993515015,0.0,0.448694974184036,592.0,0.0464116781949997,-0.995491921901703,0.0,0.0607335232198238,-0.0716244131326675,0.0,2.7923846244812,5.0,0.188470810651779,0.288675129413605,5.0,0.717530488967896,0.0,0.0,5.0,0.848382651805878,0.0,0.144337564706802,7.0,3.0,0.551304996013641,0.390420824289322,1.22314655780792,0.0,0.0,0.0483569167554379,73.3261337280273,0.0,57.65,0.0,0.0,0.0,312.628845214844,693.610412597656,6.0,27.4217834472656,0.0,0.0,0.0,0.0,4.55375957489014,12.6744508743286,0.728827059268951,0.0,1.24473977088928,6.59692144393921,0.0134987309575081,0.0,90.2190017700195,0.0852368548512459,8.0,0.0,0.0,0.00449957698583603,34.9688529968262,0.0,0.903247237205505,1.0,82.871
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,6.0,325.917991638184,18.0,0.0,2.0,0.189888775348663,2.50939989089966,11.9985313415527,0.0,1.19008886814117,0.0,16.0555555555556,0.0,2.17047929763794,6.43786982248521,2.0,4.0,3.04640102386475,2.96296296296296,0.0,555.0,4.23468828201294,6.0,0.0,5.16992521286011,0.0,6.29708814620972,270.079986572266,2.0,0.298185050487518,12.4579648971558,338.971893310547,88.0,0.111111111938953,-562.352600097656,3.07163977622986,11.3947525024414,0.0,6.0,0.0,52.0049476623535,0.0,3.79042077064514,-60.5313339233398,9.0,0.0,0.0,0.0,-0.316024452447891,0.0,52.5999984741211,4.97729873657227,254.607208251953,12.0,0.142857149243355,422.391998291016,4.0,0.0,2.0,18.8467597961426,0.0,0.0,0.0,0.0,14.0330152511597,33.0,0.0,8.36147880554199,4.0,16.0555553436279,0.0370370373129845,0.849534332752228,0.128781631588936,4.0,0.0,7.36223173141479,6.43787002563477,0.190914839506149,18.0,6.68921136856079,2.96296286582947,0.222222222222222,0.0,0.0,4.0,0.0,4.97691059112549,201.206634521484,0.0681920647621155,0.0,0.0,3.45744776725769,-333.800750732422,13.9872417449951,18.0,0.0,0.349796324968338,-35.9301338195801,0.0,51.9488906860352,1.65980064868927,27.7995014190674,0.983907520771027,4.19927072525024,44.4912033081055,0.0,7.08951711654663,10.0040740966797,75.1672744750977,127.794662475586,0.0,10.8117322921753,3.8734,18.0,89.1520309448242,1331.99060058594,12.1685667037964,0.0,88.0,1573.21215820312,0.0,0.0,2261.37133789062,5.90078020095825,33.5287590026855,0.0,1.60435700416565,2515.92846679688,24.0,1.67999994754791,4.50094985961914,0.0,0.0,2003.64831542969,3.74773645401001,0.691639840602875,0.550096690654755,2.35550689697266,0.142857149243355,14.2036352157593,-0.367120206356049,0.800000011920929,1.4594361782074,1.06904494762421,465.784423828125,0.0,0.249956741929054,2.0,0.593032777309418,-0.36782830953598,0.2152950912714,0.444444447755814,0.0,-0.00243185204453766,-84.3647003173828,0.0,0.230856388807297,0.0,0.290195912122726,0.0,984.744567871094,8.0,0.0,79.3780975341797,2.83200001716614,0.0,0.571064412593842,228.0,0.015625,-0.94739282131195,0.0,0.0864933356642723,-0.101976864039898,0.0,1.46342706680298,6.0,0.179058328270912,0.0,4.0,0.635957181453705,0.0,0.0,4.0,0.78470492362976,0.0,0.0,4.0,2.0,0.428935587406158,0.352269738912582,0.711601853370667,0.0,0.0,0.0317510515451431,25.9118671417236,0.0,52.6,0.0,0.0,0.0,151.129516601562,250.723052978516,0.0,11.1870431900024,0.0,0.0,0.0,0.0,0.0,0.0,0.775280058383942,0.0,0.0,0.501171708106995,0.0,0.0,71.3572006225586,0.323284298181534,4.0,0.0,0.0,0.0,34.9720077514648,0.0,0.887545466423035,0.0,69.161
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,6.0,142.09299659729,11.0,1.0,1.0,0.305978894233704,-0.604300022125244,11.8500003814697,0.0,1.16623306274414,2.0,9.09090909090909,0.0,0.466365814208984,4.13265306122449,0.0,2.0,0.444766581058502,2.5,1.0,160.0,0.391290724277496,6.0,0.0,4.45943164825439,0.0,0.365178495645523,374.029998779297,0.0,0.107996515929699,8.32493495941162,117.192115783691,50.0,0.0,-148.039611816406,6.35245656967163,8.69619464874268,0.0,6.0,0.0,28.3114185333252,1.0,0.0,-28.3170528411865,7.0,0.0,0.0,0.0,-0.38659006357193,1.0,66.4800033569336,4.74380397796631,248.315643310547,7.0,0.0,313.677673339844,0.0,0.0,0.0,24.9821281433105,0.0,0.0,0.0,0.0,8.26758480072021,13.0,0.0,5.23638200759888,2.0,9.09090900421143,0.0833333358168602,0.733269810676575,0.159550964832306,4.0,0.0,4.40548419952393,4.13265323638916,0.131445854902267,11.0,3.509202003479,2.5,0.181818181818182,0.0,0.0,0.0,0.0,2.18823194503784,42.8346252441406,0.088081143796444,0.0,0.0,1.62847018241882,-54.1096267700195,11.3652772903442,11.0,0.0,0.269791930913925,-10.3501024246216,0.0,12.9089260101318,0.95981514453888,11.8303689956665,0.396574229001999,1.49750399589539,15.494553565979,1.0,1.6887115240097,6.26341390609741,15.0480194091797,117.549308776855,0.0,1.85322630405426,-0.3325,11.0,9.32864665985107,525.560852050781,6.06563568115234,0.0,50.0,572.273376464844,0.0,0.0,705.799255371094,3.40834450721741,24.1187229156494,0.0,1.32825148105621,605.302551269531,22.0,2.00999999046326,2.3430323600769,3.0,0.0,343.897613525391,1.50112199783325,0.177816107869148,0.504817426204681,0.832553684711456,0.16666667163372,1.31037068367004,-0.0483549349009991,0.75,0.497930467128754,0.0,247.958450317383,0.0,-0.0663744285702705,0.0,0.210006877779961,0.0383387245237827,0.321605503559113,0.428571432828903,0.0,0.0194758679717779,131.123519897461,0.0,0.0772735103964806,0.0,0.391623675823212,0.0,461.71728515625,6.0,0.0,53.2991828918457,-0.794000029563904,0.0,0.320628255605698,113.0,0.0277777779847383,-0.40502455830574,0.0,0.0284601077437401,-0.0774731934070587,0.0,0.6910440325737,2.0,0.172405213117599,0.0,2.0,0.117851130664349,0.0,1.0,2.0,0.678394496440887,0.0,0.0,2.0,0.0,0.67937171459198,0.314275920391083,0.858197093009949,0.0,3.0,0.0683491080999374,13.8861274719238,0.0,68.1,2.0,0.0,0.0,90.7612915039062,114.651626586914,4.0,9.1311616897583,0.0,0.0,0.0,0.0,4.25141477584839,8.42163562774658,0.262047737836838,0.0,0.0,3.72242140769958,0.0,0.0,46.2379989624023,0.0304290316998959,5.0,0.0,0.0,0.0,15.9959192276001,2.0,0.902299582958221,1.0,42.9557
-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%2C10-11H2,12.0,212.162994384766,17.0,2.0,2.0,0.302229881286621,1.63339996337891,11.9966831207275,0.0,1.43432605266571,0.0,12.0554016620499,0.0,0.569417059421539,5.76,0.0,1.0,0.771231472492218,2.87970615243343,2.0,533.0,0.882834792137146,12.0,0.0,5.08746290206909,0.0,2.66799545288086,817.02001953125,0.0,0.105675525963306,11.9093999862671,160.57633972168,88.0,0.0,-196.579528808594,11.370062828064,10.1901960372925,0.0,12.0,0.0,85.2680206298828,0.0,0.0,-23.0298309326172,9.0,0.0,0.0,0.0,-0.391415148973465,0.0,,4.78121376037598,339.590270996094,13.0,0.333333343267441,415.730560302734,0.0,0.0,0.0,21.1866245269775,0.288675129413605,0.0,0.20412415266037,0.0,11.5017890930176,22.0,0.0,8.43265342712402,4.0,12.055401802063,0.268728733062744,1.16177093982697,0.380009144544601,2.0,0.0,7.12720727920532,5.76000022888184,0.273001730442047,19.0,5.5771541595459,3.26326751708984,0.210526315789474,0.0,0.0,0.0,0.0,4.51613330841064,80.3149185180664,0.0975507497787476,0.0,0.0,3.6579647064209,-98.322509765625,19.1368980407715,19.0,0.0,0.419944286346436,-11.5187520980835,0.0,18.5489387512207,2.20410180091858,20.3283672332764,1.59567737579346,1.52501964569092,23.3283672332764,1.0,2.49691033363342,6.22194814682007,24.1028366088867,44.9396476745605,0.0,3.47511506080627,3.1312,19.0,21.3283672332764,991.711364746094,9.50421237945557,0.0,88.0,1143.8251953125,0.0,1.0,1430.64184570312,5.82170724868774,37.3391036987305,0.0,4.52568101882935,1411.93298339844,31.0,2.89000010490417,4.12853097915649,0.0,0.0,1191.47009277344,2.63228487968445,0.332214176654816,0.587122738361359,1.72765398025513,0.0,2.70160007476807,-0.145065814256668,0.800000011920929,1.16826987266541,0.0,455.226959228516,0.0,-0.0858616009354591,0.0,0.582435548305511,0.0801350101828575,0.0898493602871895,0.444444447755814,0.0,-0.00727491872385144,179.013916015625,0.0,0.350567132234573,0.0,0.427259087562561,0.16666667163372,612.31005859375,8.0,0.117851130664349,44.2164535522461,2.52900004386902,0.0,0.321045696735382,264.0,0.0839090570807457,-0.393028080463409,0.0,0.067183643579483,-0.0460443198680878,0.0,0.673540234565735,3.0,0.0859557464718819,0.0,2.0,0.136082768440247,0.0,0.0,2.0,0.910150647163391,0.0,0.0,4.0,2.0,0.678954303264618,0.141830086708069,0.831184148788452,0.0,0.0,0.0423591323196888,40.6448364257812,0.0,21.76,0.0,0.0,0.0,169.851699829102,207.934539794922,9.0,10.5968418121338,0.0,0.0,0.0,0.0,15.2205934524536,15.0520544052124,0.332278817892075,0.0,0.0,0.0162191540002823,0.0,0.0,74.8595962524414,0.0410666055977345,10.0,0.0,0.0,0.0,15.9977884292603,0.0,0.593897759914398,1.0,67.113
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,6.0,144.088996887207,11.0,0.0,1.0,0.415920585393906,-0.154499992728233,11.8500003814697,0.0,1.13273441791534,0.0,9.09090909090909,0.0,0.607304692268372,3.6,0.0,1.0,0.487679213285446,2.21453287197232,1.0,152.0,0.521502315998077,6.0,0.0,4.45943164825439,0.0,0.023870250210166,251.039993286133,2.0,0.255158215761185,7.16717004776001,160.581619262695,52.0,0.0,-116.661514282227,7.69291973114014,8.2379035949707,1.14471423625946,6.0,0.0,19.7678031921387,1.0,1.5,-19.0913543701172,6.0,0.0,0.0,0.0,-0.322605133056641,0.0,60.1599998474121,3.59801554679871,208.203063964844,10.0,0.0,151.258178710938,0.0,0.0,1.0,13.0185766220093,0.0,0.0,0.0,0.0,8.43072128295898,14.0,0.0,5.10906076431274,1.0,9.09090900421143,0.0680413842201233,0.0910211503505707,0.319443583488464,2.0,0.0,4.7717170715332,3.59999990463257,0.175366476178169,11.0,3.58154726028442,2.21453285217285,0.0909090909090909,0.0,1.0,0.0,0.0,2.19468545913696,59.220043182373,0.0126997334882617,0.0,0.0,1.74405467510223,-43.0229797363281,9.34165573120117,11.0,0.0,0.125238165259361,-7.04059886932373,0.0,13.2689142227173,0.978095650672913,12.439302444458,0.336287319660187,2.12630128860474,17.1033935546875,0.0,2.02068448066711,4.78664255142212,16.159294128418,18.4961261749268,0.0,2.72215032577515,2.0086,11.0,10.0207262039185,491.833587646484,6.07311105728149,0.0,52.0,544.82275390625,0.0,0.0,703.052307128906,3.11546421051025,21.4583435058594,0.0,2.28950643539429,592.896484375,19.0,1.78999996185303,2.29800081253052,1.0,0.25,282.961791992188,1.47363948822021,0.0742227435112,0.512890458106995,0.74143785238266,0.5,1.65096366405487,-0.00237060966901481,1.0,0.479971617460251,0.0,350.28857421875,0.0,-0.00794222764670849,0.0,0.19537553191185,-0.027372021228075,0.0501542687416077,0.5,0.0,-0.0208770800381899,47.6214408874512,0.0,0.0402412042021751,1.0,0.49460580945015,0.0,267.919708251953,5.0,0.0,32.1099319458008,1.76499998569489,0.0,0.435434639453888,99.0,0.0240562614053488,-0.316340446472168,0.0,0.0487034358084202,-0.0517682917416096,0.0,0.971404492855072,3.0,0.176108047366142,0.0,3.0,0.333333343267441,0.0,0.0,1.0,0.949845731258392,0.0,0.0,1.0,0.0,0.564565360546112,0.250892519950867,0.410153090953827,0.0,1.0,0.0353012941777706,11.6031284332275,0.0,71.84,0.0,0.0,0.0,76.7821044921875,55.7817039489746,3.0,4.8010516166687,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,0.33947429060936,0.0,0.0,1.15751731395721,0.0,0.0,12.6099996566772,0.0605351217091084,5.0,0.0,0.0,0.0,15.9959201812744,0.0,0.546959459781647,0.0,44.4134
-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%2C1-2H3,10.0,352.695997238159,21.0,3.0,0.0,0.191894248127937,2.86400008201599,11.8500003814697,0.0,1.60329926013947,2.0,17.3553719008264,0.0,4.10390710830688,7.51300728407908,0.0,4.0,5.87103366851807,4.2603550295858,4.0,959.0,5.09421539306641,6.0,0.0,5.39231729507446,0.0,8.20249557495117,949.090026855469,1.0,0.350211441516876,19.9273719787598,239.497161865234,106.0,0.16666667163372,-401.368408203125,1.75970757007599,11.9983425140381,2.38558793067932,6.0,0.0,155.850036621094,0.0,1.01104032993317,-36.274227142334,11.0,0.0,0.0,1.0,-0.322591662406921,0.0,,4.913902759552,391.791595458984,10.0,0.721124768257141,656.595520019531,1.0,0.0,2.0,20.1676826477051,0.0,0.0,0.0,0.0,15.4578189849854,31.0,0.078567422926426,9.98731231689453,7.0,17.3553714752197,0.313275456428528,1.39376890659332,0.14811335504055,10.0,0.0,9.06833457946777,7.51300716400146,0.550597846508026,22.0,7.04712724685669,4.26035499572754,0.318181818181818,0.0,0.0,1.0,0.0,6.02696800231934,151.191864013672,0.0699424371123314,0.0,1.0,4.14009380340576,-253.379364013672,31.8441047668457,22.0,1.0,0.410527527332306,-22.8995113372803,0.0,50.0765380859375,3.02871799468994,44.4209365844727,1.9922411441803,3.61860227584839,62.4234161376953,0.0,5.91107654571533,15.5820932388306,55.4103469848633,98.2484130859375,0.0,6.66923236846924,4.8867,22.0,56.2199554443359,1462.62158203125,14.8586015701294,0.0,106.0,1690.9580078125,0.0,1.0,2323.966796875,10.9201641082764,47.0398941040039,0.0,2.95150971412659,2239.22631835938,36.0,1.78999996185303,10.6649732589722,0.0,0.0,1893.27038574219,8.13221454620361,0.636767864227295,0.628638327121735,6.14553833007812,0.0,2.80396580696106,-0.528520226478577,0.833333313465118,3.69557547569275,0.721124768257141,533.040344238281,0.0,0.441799938678741,1.0,2.51648759841919,-0.365675359964371,0.155631497502327,0.454545468091965,0.0,0.293337136507034,152.294418334961,0.0,1.58754360675812,0.0,0.564133405685425,0.0,1057.9638671875,10.0,0.0,56.4419097900391,3.35899996757507,0.0228217728435993,0.379378169775009,366.0,0.0758629590272903,-0.635792076587677,0.0,0.125403538346291,-0.0574605911970139,0.0,1.88998627662659,3.0,0.20893207192421,0.176776692271233,5.0,0.219821989536285,0.0,0.0,7.0,0.844368517398834,0.0,0.0,7.0,3.0,0.620621860027313,0.336458146572113,1.04008746147156,0.0,0.0,0.0319468416273594,71.8222579956055,0.0,120.8,0.0,0.0,1.0,247.333618164062,414.501373291016,3.0,12.7316312789917,0.0,0.0,0.0,0.0,3.45315456390381,7.79088926315308,2.61967253684998,0.0,0.0,1.34040892124176,0.335410207509995,0.0,92.7779998779297,0.0512124449014664,6.0,0.0,0.0,0.0,34.9688529968262,0.0,0.803568422794342,0.0,90.838
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,6.0,144.08499622345,11.0,0.0,1.0,0.330432623624802,0.655900001525879,11.8500003814697,0.0,1.24722731113434,0.0,9.09090909090909,0.0,0.340111911296844,4.13265306122449,1.0,2.0,0.332247048616409,2.5,0.0,160.0,0.298439592123032,6.0,0.0,4.45943164825439,0.0,0.430204808712006,251.029998779297,1.0,0.292985409498215,9.0888900756836,129.827178955078,50.0,0.0,-141.600921630859,11.4335708618164,8.27031898498535,0.894427180290222,6.0,0.0,23.230224609375,0.0,0.908560276031494,-26.9386653900146,7.0,0.0,0.0,0.0,-0.360448181629181,1.0,46.5299987792969,4.37141132354736,222.258880615234,10.0,0.0,242.4150390625,0.0,0.0,1.0,17.9340553283691,0.0,0.0,0.0,0.0,8.26758480072021,13.0,0.0,5.23638200759888,2.0,9.09090900421143,0.0833333358168602,0.131330370903015,0.170128360390663,4.0,0.0,4.40548419952393,4.13265323638916,0.131445854902267,11.0,3.509202003479,2.5,0.181818181818182,0.0,0.0,0.0,0.0,2.18823194503784,45.7103385925293,0.0144495498389006,0.0,0.0,1.62847018241882,-49.8557090759277,11.6196556091309,11.0,0.0,0.266279578208923,-9.48472881317139,0.0,13.3234071731567,0.95981514453888,12.3283681869507,0.396574229001999,1.49750399589539,16.1028366088867,0.0,1.6887115240097,7.41128158569336,15.3246440887451,108.681968688965,0.0,1.85322630405426,1.1788,11.0,9.66045951843262,464.519683837891,6.07311105728149,0.0,50.0,506.556884765625,0.0,0.0,627.177734375,3.1114706993103,21.8203449249268,0.0,1.54627788066864,531.515747070312,19.0,2.00999999046326,2.03845572471619,1.0,0.0,294.945861816406,1.28840231895447,0.335326611995697,0.547529220581055,0.715364038944244,0.16666667163372,1.31037068367004,-0.215966641902924,0.75,0.431162893772125,0.577350258827209,243.404083251953,0.0,0.0962759256362915,1.0,0.156356409192085,-0.022533169016242,0.30868011713028,0.428571432828903,0.0,-0.00159477663692087,92.4317016601562,0.0,0.0575368292629719,0.0,0.433418482542038,0.0,384.015960693359,6.0,0.0,44.8727226257324,0.58899998664856,0.0,0.368737071752548,113.0,0.0277777779847383,-0.402177006006241,0.0,0.0263114888221025,-0.0765115991234779,0.0,0.6910440325737,2.0,0.268591731786728,0.0,3.0,0.117851130664349,0.0,0.0,3.0,0.69131988286972,0.0,0.0,2.0,1.0,0.631262958049774,0.361566573381424,0.688510775566101,0.0,1.0,0.0509365685284138,12.6363010406494,0.0,46.53,1.0,0.0,0.0,78.2542495727539,85.350959777832,4.0,6.31433057785034,0.0,0.0,0.0,0.0,3.30192732810974,7.06555128097534,0.199535593390465,0.0,0.0,1.82451915740967,0.0,0.0,43.3296012878418,0.0138888889923692,5.0,0.0,0.0,0.0,15.9969205856323,1.0,0.910967469215393,0.0,39.4463
-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%29,6.0,321.208995819092,22.0,1.0,1.0,0.174070820212364,1.38370001316071,11.8900003433228,0.0,1.49911999702454,2.0,20.0454545454545,0.0,2.24464058876038,9.33333333333333,1.0,4.0,4.13768196105957,6.97887970615243,6.0,1066.0,3.68111062049866,6.0,0.0,5.45943164825439,0.0,1.91462564468384,1654.06994628906,1.0,0.295900702476501,16.0273857116699,117.586227416992,104.0,1.52814209461212,-214.628051757812,0.0297440364956856,10.7660388946533,4.10280513763428,6.0,0.0,197.312454223633,0.0,5.73078727722168,-12.13352394104,10.0,0.0,0.0,1.0,-0.317920565605164,0.0,98.6900024414062,4.95711231231689,497.555114746094,14.0,0.825481832027435,908.178466796875,0.0,0.0,5.0,18.7140426635742,0.0,0.0,0.0,0.0,16.75071144104,30.0,0.0,10.2706747055054,9.0,20.0454540252686,0.0833333358168602,2.3467710018158,0.333917915821075,10.0,0.0,9.67797946929932,9.33333301544189,0.107038088142872,22.0,6.0515513420105,6.97887992858887,0.409090909090909,0.0,0.0,0.0,0.0,5.66686630249023,72.3321533203125,0.146422564983368,0.0,1.0,3.40310454368591,-132.026580810547,39.9429664611816,22.0,0.0,0.424974024295807,-7.46383190155029,0.0,37.2360305786133,2.4150538444519,36.5895004272461,1.39842414855957,3.07492995262146,47.2756652832031,2.0,5.92168998718262,8.32878398895264,47.2210273742676,29.908239364624,0.0,6.69739866256714,4.5402,22.0,54.7822265625,1243.42431640625,15.370587348938,0.0,104.0,1390.78112792969,0.0,0.0,1835.68225097656,9.9287166595459,53.2410316467285,0.0,5.35183143615723,1875.07995605469,46.0,2.33999991416931,8.37661075592041,1.0,0.0,1948.64868164062,5.10747289657593,0.571277439594269,0.579048931598663,4.45813608169556,0.0,3.41702961921692,-0.418965280056,1.0,1.91632831096649,0.825481832027435,585.233093261719,0.0,0.287029683589935,1.0,1.23023462295532,-0.253193527460098,0.0486201122403145,0.5,0.0,0.173102453351021,379.968872070312,0.0,0.597000598907471,0.0,0.495097041130066,0.0,1122.80651855469,9.0,0.0,30.8475666046143,4.35500001907349,0.0,0.191153198480606,336.0,0.0277777779847383,-0.348908513784409,0.0,0.0252291187644005,-0.0197247732430696,0.0,2.28172492980957,2.0,0.162064149975777,0.176776692271233,6.0,0.164266422390938,0.0,0.0,6.0,0.951379895210266,0.0,0.0,9.0,3.0,0.808846831321716,0.139744639396667,1.47637367248535,0.0,1.0,0.0304223448038101,76.6795196533203,0.0,98.69,1.0,0.0,0.0,306.066711425781,558.658081054688,4.0,11.5117807388306,0.0,0.0,0.0,0.0,3.81983685493469,7.22433853149414,1.75362348556519,0.0,0.0,0.0305801928043365,0.136930644512177,0.0,95.885597229004,0.0290384758263826,5.0,1.0,0.0,0.0,31.9720726013184,0.0,0.650916397571564,2.0,92.0302
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,6.0,220.146995544434,17.0,0.0,1.0,0.171136468648911,0.662400007247925,11.9934053421021,0.0,1.37154626846313,0.0,15.0588235294118,0.0,1.23545789718628,6.25,1.0,5.0,0.925720572471619,4.0,2.0,518.0,1.13728260993958,6.0,0.0,5.08746290206909,0.0,0.43877375125885,953.059997558594,1.0,0.346005856990814,14.8821601867676,103.098930358887,82.0,2.81798768043518,-149.955017089844,0.937511682510376,9.12314510345459,0.0,6.0,0.5,105.401466369629,0.0,8.7578649520874,-14.0042858123779,8.0,1.27788615226746,0.0,0.0,-0.291318774223328,0.0,,4.56618022918701,412.752380371094,11.0,0.0,600.3388671875,0.0,0.0,6.0,17.1607284545898,0.0,0.0,0.0,0.0,13.1627721786499,25.0,0.0,7.82427501678467,4.0,15.0588235855103,0.0555555559694767,0.784867942333221,0.320881068706512,6.0,0.0,7.52898454666138,6.25,0.182469829916954,17.0,5.67658662796021,4.0,0.235294117647059,0.0,0.0,0.0,0.0,3.46146535873413,53.1837196350098,0.0527388453483582,0.0,0.0,2.94857883453369,-77.3544921875,29.151725769043,17.0,2.0,0.338601529598236,-7.22412919998169,2.0,19.9888896942139,1.95408260822296,19.6581287384033,1.06658256053925,3.73761868476868,28.3454780578613,0.0,3.65201091766357,9.32188892364502,29.6509590148926,61.6031074523926,0.0,5.61052131652832,1.2198,17.0,23.3493118286133,904.244812011719,11.1053504943848,0.0,82.0,1007.97808837891,0.0,1.0,1356.84362792969,5.2428674697876,37.3662757873535,0.0,4.77540349960327,1355.66052246094,35.0,2.00999999046326,4.19599342346191,0.0,0.0,1087.04895019531,2.28188681602478,0.538541257381439,0.551272213459015,1.06164133548737,0.0,4.61053943634033,-0.533352255821228,1.0,0.74420577287674,0.5,454.248229980469,0.0,0.569532632827759,1.0,0.418345719575882,-0.482667744159698,0.119420275092125,0.5,0.0,0.33500662446022,309.653472900391,0.0,0.165921494364738,0.0,0.481672525405884,0.0,750.293884277344,7.0,0.0,31.1650142669678,0.416999995708466,0.0,0.199861720204353,209.0,0.0125000001862645,-0.290694266557693,0.0,0.0356932729482651,-0.0271479114890099,0.0,1.66385459899902,4.0,0.237855464220047,0.0,6.0,0.63467675447464,0.0,0.0,6.0,0.880579710006714,0.0,0.0,4.0,1.0,0.800138294696808,0.219785064458847,1.16378271579742,0.0,0.0,0.0332668125629425,55.5802955627441,0.0,58.56,0.0,0.0,0.0,212.918869018555,309.685577392578,0.0,8.85238456726074,0.0,0.0,0.0,0.0,0.0,0.0,0.811649680137634,0.16666667163372,0.0,0.314169824123383,0.0,0.0,65.9386978149414,0.160712629556656,1.0,0.0,0.0,0.0,15.9959239959717,0.0,0.815820693969727,0.0,65.544
-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%2C1H3,0.0,384.257989883423,30.0,18.0,0.0,0.13060274720192,-6.03840017318726,11.996132850647,0.0,1.48929464817047,18.0,28.0333333333333,0.0,0.792209148406982,18.56,1.0,6.0,0.89466255903244,13.9171597633136,3.0,3915.0,0.784355700016022,0.0,0.0,5.90689039230347,0.0,36.4622764587402,4906.06005859375,1.0,0.26165434718132,24.338716506958,152.146270751953,130.0,0.0,-451.295257568359,5.20346593856812,8.3305311203003,2.33638644218445,0.0,0.0,249.739624023438,0.0,0.244005858898163,-42.9961318969727,24.0,0.0,0.0,0.0,-0.410305976867676,0.0,,4.39956474304199,620.383972167969,3.0,0.25,1840.17883300781,0.0,0.0,1.0,27.5941715240479,0.0,0.0,0.0,0.0,22.0288867950439,34.0,0.096225045621395,14.55774974823,20.0,28.033332824707,0.248005643486977,0.940687894821167,0.248022362589836,23.0,0.0,11.4758338928223,18.5599994659424,0.302175432443619,30.0,8.67444324493408,13.9171600341797,0.666666666666667,0.0,0.0,0.0,0.0,5.97578382492065,117.53759765625,0.0386498533189297,0.0,0.0,3.97343325614929,-348.639221191406,55.077522277832,30.0,0.0,0.509991407394409,-33.2158126831055,0.0,34.6468124389648,2.51323699951172,32.6567344665527,1.58533012866974,2.53502583503723,39.7595710754395,4.0,3.32755064964294,17.3614826202393,40.8611717224121,162.775131225586,0.0,3.77308320999146,4.27260000000001,30.0,34.5377655029297,1491.71130371094,19.1037082672119,0.0,130.0,1560.8828125,0.0,1.0,1762.59350585938,12.3730545043945,77.724479675293,0.0,6.03654623031616,1634.27465820312,76.0,3.44000005722046,8.80599689483643,3.0,0.0,1468.12524414062,5.9690318107605,0.743053436279297,0.479480236768723,3.95050001144409,1.18558597564697,4.32963848114014,-0.245461076498032,1.0,2.46282744407654,2.21305155754089,609.755126953125,0.0,-0.271552234888077,1.0,1.52827513217926,0.193350970745087,0.210703894495964,0.5,0.0,-0.0558077432215214,468.237701416016,16.0,0.962372779846191,0.0,0.499822974205017,0.0,2291.47412109375,23.0,0.0,70.5903015136719,7.50799989700317,0.0555555559694767,0.196945384144783,1119.0,0.0817654132843018,-0.58417809009552,0.0,0.0768247172236443,-0.0556562431156635,0.0,1.08861255645752,0.0,0.0881723538041115,0.0,6.0,0.310875236988068,0.0,3.0,6.0,0.789296090602875,0.0,0.0,20.0,2.0,0.803054630756378,0.284995824098587,2.38201522827148,2.0,3.0,0.0357192121446133,126.813636779785,0.0,96.22,3.0,0.0,0.0,479.265380859375,1421.59387207031,0.0,21.3173332214355,0.0,0.0,0.0,0.0,28.676248550415,9.97117710113525,0.434377789497375,0.0,0.0,0.346612691879272,0.0,0.0,92.7425003051758,0.0723477751016617,0.0,0.0,0.0,0.0,16.0008087158203,3.0,0.935328483581543,20.0,118.2654
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,5.0,134.073997497559,10.0,0.0,0.0,0.382344335317612,0.0841000005602837,11.993597984314,0.0,1.16471445560455,0.0,8.1,0.0,0.681834280490875,2.93877551020408,3.0,2.0,0.65086829662323,1.55017301038062,1.0,112.0,0.472391486167908,5.0,0.0,4.32192802429199,0.0,0.0070728100836277,234.050003051758,2.0,0.23879100382328,6.1987509727478,110.616600036621,48.0,0.333333343267441,-92.2054901123047,2.16210627555847,8.0243616104126,0.666666686534882,5.0,0.0,17.6460781097412,0.0,2.14913988113403,-15.1885480880737,5.0,0.81649661064148,0.0,0.0,-0.293507546186447,0.0,63.6399993896484,3.56071877479553,216.015258789062,8.0,0.0,180.0615234375,0.0,0.0,2.0,12.4662160873413,0.0,0.0,0.0,0.0,7.72361469268799,12.0,0.096225045621395,4.6258978843689,1.0,8.10000038146973,0.248005643486977,0.207541689276695,0.366536527872086,2.0,0.0,4.32162237167358,2.93877553939819,0.318447262048721,10.0,3.38456106185913,1.55017304420471,0.1,0.0,1.0,0.0,0.0,2.34356737136841,36.1309051513672,0.0334812104701996,1.0,0.0,1.16404354572296,-30.1172504425049,12.641655921936,10.0,0.0,0.205306932330132,-4.96106338500977,0.0,12.6289024353027,0.566452920436859,12.1040439605713,0.111111111938953,2.12537145614624,16.9895553588867,0.0,2.80400538444519,3.71914076805115,14.62965965271,21.0533828735352,0.0,2.82290863990784,1.1599,10.0,9.60148525238037,393.573913574219,5.73548746109009,0.0,48.0,440.985931396484,0.0,1.0,589.127807617188,2.7536633014679,19.0383434295654,0.0,2.27206873893738,414.143920898438,18.0,1.46000003814697,1.97973811626434,1.0,0.0,175.712432861328,1.38297247886658,0.240893259644508,0.470872312784195,0.65975022315979,0.5,0.5,-0.136895745992661,0.666666686534882,0.252809941768646,0.0,305.578460693359,0.0,-0.0305178519338369,0.0,0.0864295363426208,0.0779091194272041,0.0644560009241104,0.400000005960464,0.0,-0.0146015724167228,105.398658752441,0.0,0.0105409258976579,1.0,0.488535165786743,0.0,272.267028808594,4.0,0.0,27.654764175415,0.834999978542328,0.0288675129413605,0.338658332824707,75.0,0.0706449747085571,-0.282291799783707,0.0,0.0652283281087875,-0.0465005114674568,0.0,0.897568464279175,2.0,0.249167785048485,0.0,3.0,0.350732952356339,0.0,0.0,2.0,0.935544013977051,0.0,0.0,1.0,0.0,0.661341667175293,0.199986681342125,0.551267504692078,0.0,0.0,0.0381659530103207,9.6935691833496,0.0,63.64,0.0,0.0,0.0,70.5574645996094,58.8138313293457,1.0,4.07186317443848,0.0,0.0,0.0,1.0,0.0,1.41421353816986,0.306806236505508,0.5,0.0,1.59854209423065,0.0,0.0,55.7243003845215,0.0884900167584419,0.0,0.0,0.0,0.0,15.9959201812744,0.0,0.815289437770844,0.0,36.767
-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%29,6.0,248.014995574951,14.0,1.0,0.0,0.251945078372955,-0.300300002098083,11.9886016845703,0.0,1.47876119613647,4.0,12.0714285714286,0.0,2.21879625320435,4.68,1.0,4.0,2.41852307319641,2.34319526627219,3.0,280.0,3.20628142356873,0.0,0.0,4.80735492706299,0.0,0.0901800915598869,779.049987792969,1.0,0.303265899419785,8.7666711807251,129.4970703125,68.0,0.598408460617065,-187.401733398438,4.67817163467407,11.0551624298096,1.31037068367004,0.0,0.0,42.1684799194336,0.0,4.97323322296143,-24.1324138641357,7.0,0.5,0.0,0.0,-0.364678919315338,1.0,52.5699996948242,5.59820222854614,286.647155761719,3.0,0.0,414.821533203125,0.0,0.0,3.0,14.1728572845459,0.0,0.0,0.0,0.0,10.8783149719238,23.0,0.0,6.48526954650879,2.0,12.0714282989502,0.0453609228134155,1.46817100048065,0.184577241539955,4.0,0.0,5.87138605117798,4.67999982833862,0.207632824778557,14.0,5.03568744659424,2.34319519996643,0.142857142857143,0.0,0.0,1.0,0.0,3.69638276100159,53.8894577026367,0.167471885681152,0.0,0.0,2.23277378082275,-77.9861450195312,23.4725189208984,14.0,1.0,0.480353593826294,-10.0425653457642,0.0,59.5270042419434,1.25990116596222,21.1477851867676,0.475017875432968,3.13647961616516,34.4887542724609,4.0,4.97374963760376,5.68037223815918,52.6884498596191,69.6056518554688,0.0,6.69922828674316,1.9908,14.0,34.456485748291,965.32421875,10.2831439971924,0.0,68.0,1099.42736816406,0.0,1.0,1504.51257324219,5.80563545227051,34.0294799804688,0.0,1.61812794208527,1525.52685546875,31.0,1.89999997615814,4.720055103302,2.0,0.0,1074.53637695312,3.85517859458923,0.38096958398819,0.556572794914246,1.92071497440338,0.25,4.94145393371582,-0.254723221063614,0.75,1.31177186965942,0.0,346.53857421875,0.0,0.146929457783699,1.0,0.671682357788086,-0.106204174458981,0.1672632843256,0.428571432828903,0.0,0.000318187871016562,157.150085449219,1.0,0.289488881826401,0.0,0.44183474779129,0.0,602.223266601562,6.0,0.0,38.3052711486816,1.00399994850159,0.0,0.311183154582977,142.0,0.0215165745466948,-0.450328797101974,1.0,0.0946034938097,-0.0579905062913895,0.0,1.20311808586121,0.0,0.157146871089935,0.0,3.0,0.468478739261627,0.0,0.0,4.0,0.832736730575562,0.0,0.0,2.0,0.0,0.688816845417023,0.235963150858879,0.996821522712708,0.0,1.0,0.0340575613081455,19.9070148468018,0.0,55.12,1.0,0.0,0.0,119.286560058594,172.625579833984,0.0,5.89795303344727,0.0,0.0,0.0,0.0,0.0,1.76976454257965,0.86154294013977,0.0,0.0,0.533742189407349,0.0,0.0,56.019401550293,0.310364365577698,0.0,1.0,0.0,0.0,78.9183349609375,1.0,0.786262989044189,4.0,57.6008
-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%2C1-2H3,12.0,645.861989021301,30.0,0.0,1.0,0.148322567343712,5.22319984436035,11.9988307952881,2.0,1.29238557815552,2.0,24.638671875,1.0,13.1485500335693,9.86805555555556,1.0,3.0,14.1789312362671,5.50676378772112,3.0,2661.0,19.6157245635986,12.0,0.0,5.90689039230347,1.0,27.2818183898926,1731.07995605469,1.0,0.270697295665741,23.9338893890381,408.257965087891,160.0,0.5,-852.939147949219,2.01487588882446,16.5639305114746,2.15254831314087,12.0,0.0,212.047912597656,0.0,3.86416602134705,-53.7463645935059,15.0,0.0,2.0,0.0,-0.310035556554794,0.0,59.3199996948242,4.6139087677002,309.884429931641,13.0,0.200000002980232,647.415588378906,0.0,0.333333343267441,2.0,16.9185371398926,0.16666667163372,2.0,0.52578341960907,0.0,22.1040840148926,45.0,0.440455734729767,14.0518970489502,8.0,24.638671875,1.27550840377808,1.64174735546112,0.124009266495705,6.0,0.0,13.9413976669312,9.86805534362793,1.82885372638702,32.0,10.4274559020996,5.88000011444092,0.25,0.0,0.0,4.0,0.0,8.20736503601074,293.187377929688,0.0685950964689255,0.0,0.0,6.45544815063477,-612.531799316406,31.3809337615967,32.0,0.0,0.369109570980072,-38.5975456237793,0.0,205.715759277344,3.700514793396,56.4373474121094,2.50380349159241,6.02672100067139,206.635040283203,4.0,8.49162292480469,19.3241176605225,207.410308837891,107.092529296875,0.0,12.0387439727783,7.46098,32.0,100.689826965332,2653.10034179688,22.5333557128906,0.0,160.0,3128.6650390625,0.0,0.0,4120.80810546875,12.4864091873169,67.0950698852539,0.0,2.96802401542664,3906.07202148438,49.0,3.0,15.6332731246948,0.0,0.0,3631.95825195312,9.6961727142334,0.624286234378815,0.508968234062195,5.17225170135498,0.0,8.14021778106689,-0.28435018658638,0.875,4.03642845153809,0.534522473812103,611.049865722656,4.57377290725708,-0.0436582155525684,1.0,1.77733945846558,0.150785148143768,0.14912436902523,0.466666668653488,0.0,-0.242783635854721,-98.37353515625,3.0,0.699114620685577,0.0,0.414307802915573,0.16666667163372,1500.35473632812,14.0,0.512891709804535,70.6649017333984,6.21500015258789,0.407229274511337,0.568491637706757,736.0,1.22729647159576,-1.1877019405365,4.0,2.62538146972656,-0.0748408138751984,0.0,3.61310958862305,3.0,0.127829790115356,0.455341815948486,4.0,0.89193731546402,0.0,0.0,4.0,0.850875616073608,0.0,0.277777791023254,8.0,2.0,0.431508332490921,0.355546712875366,0.901514232158661,1.0,0.0,0.0235587488859892,93.952507019043,0.0,59.32,0.0,1.0,0.0,222.541168212891,464.936584472656,9.0,12.1499195098877,0.0,0.0,0.0,0.0,12.5511426925659,16.7375469207764,8.88493728637695,0.0,2.1670241355896,0.337686240673065,2.35346102714539,0.0,138.95979309082,4.09521913528442,11.0,0.0,1.0,2.57581686973572,78.92138671875,0.0,0.820843458175659,2.0,130.392
-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%29,6.0,245.584995269775,17.0,3.0,1.0,0.205817252397537,-0.171800002455711,,0.0,1.35662925243378,0.0,13.4320987654321,0.0,0.730402410030365,6.25,2.0,4.0,0.86939126253128,4.0,3.0,559.0,0.892299115657806,6.0,0.0,5.08746290206909,0.0,0.0295152403414249,512.080017089844,2.0,,10.3076791763306,245.36930847168,84.0,0.0,-309.481414794922,4.86157846450806,,0.0,6.0,0.721124768257141,53.1544189453125,0.0,0.0,-31.3185882568359,10.0,2.27559351921082,0.0,0.0,,0.0,,,280.527801513672,7.0,0.0,353.826416015625,1.0,0.0,0.0,22.049919128418,0.0,0.0,0.0,0.0,12.2507123947144,20.0,0.117851130664349,8.14786720275879,4.0,13.4320983886719,0.25,0.872828364372253,0.269214510917664,4.0,0.0,7.44221210479736,6.25,0.297409504652023,18.0,5.36216163635254,4.0,0.222222222222222,0.0,1.0,1.0,0.0,4.33270406723022,129.039001464844,0.0846774876117706,0.0,0.0,3.32797622680664,-162.755386352539,16.5680694580078,18.0,1.0,0.405356854200363,-16.4703540802002,1.0,28.0616321563721,1.95979905128479,22.748140335083,1.30622267723083,1.95003366470337,32.3524856567383,0.0,2.80908989906311,6.6598744392395,26.6171169281006,47.3889617919922,0.0,3.54708576202393,0.5846,18.0,23.5227012634277,928.491516113281,9.59261512756348,0.0,84.0,1056.43591308594,0.0,2.0,1387.79858398438,5.33631658554077,31.7919292449951,0.0,2.77497673034668,1162.41748046875,27.0,1.57000005245209,3.87221574783325,1.0,0.0,957.51806640625,2.50796556472778,0.336277455091476,0.477971255779266,1.65632140636444,0.5,0.793700516223907,-0.253738969564438,1.0,1.06995296478271,0.0,478.508148193359,0.0,0.141891732811928,1.0,0.524088442325592,-0.153930246829987,0.0901107117533684,0.5,0.0,0.237328395247459,35.1584892272949,0.0,0.290251314640045,1.0,0.473301202058792,0.0,663.307861328125,9.0,0.0,53.3685073852539,2.48499989509583,0.0500000007450581,0.466572850942612,273.0,0.0818719118833542,-0.588482856750488,0.0,0.0861476957798004,-0.0595526918768883,0.0,1.23438096046448,2.0,0.138632729649544,0.0,6.0,0.0833333358168602,0.0,0.0,4.0,0.909889280796051,2.0,0.0,4.0,0.0,0.533427178859711,0.234581008553505,0.672805428504944,0.0,1.0,0.0419281981885433,26.7160015106201,0.0,86.34,1.0,0.0,0.0,147.528762817383,186.076293945312,3.0,11.5959882736206,0.0,1.0,0.0,0.0,5.35114765167236,7.33870029449463,0.463307350873947,0.333333343267441,0.0,0.549336314201355,0.0,0.0,34.1375007629395,0.025000000372529,2.0,1.0,0.0,0.0,,0.0,0.635951399803162,0.0,59.2281
-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,0.0,510.092987060547,21.0,0.0,0.0,0.097042717039585,5.35629987716675,11.9985313415527,8.0,1.17986857891083,0.0,13.44,0.0,21.6349868774414,2.22222222222222,0.0,0.0,46.4662895202637,0.473372781065089,0.0,612.0,95.3409118652344,0.0,0.0,5.39231729507446,0.0,28.6899490356445,256.109985351562,0.0,0.226789236068726,6.72227001190186,556.673461914062,164.0,0.0,-919.456420898438,5.79819583892822,17.1881408691406,0.0,0.0,0.0,31.6741523742676,0.0,0.0,-83.3991088867188,6.0,0.0,0.0,0.0,-0.189911141991615,0.0,0.0,9.5758123397827,96.131980895996,0.0,0.0,158.780990600586,11.0,20.1674957275391,0.0,13.0719757080078,0.0,9.0,0.134668782353401,0.0,16.0773506164551,70.0,0.875347077846527,9.1160249710083,0.0,13.4399995803833,3.41489005088806,1.65480923652649,0.31385213136673,0.0,0.0,11.7900638580322,2.22222232818604,10.5035638809204,25.0,13.9834394454956,0.473372787237167,0.0,0.0,0.0,11.0,0.0,12.7873115539551,363.399475097656,0.246168226003647,0.0,0.0,11.3360023498535,-600.226135253906,5.71320676803589,25.0,0.0,0.374512135982513,-54.4433898925781,0.0,105.840286254883,8.92353630065918,46.4691123962402,6.01158380508423,17.9416656494141,125.025894165039,1.0,37.7298583984375,2.9576621055603,277.422973632812,12.7996015548706,0.0,74.986930847168,5.8616,25.0,257.476348876953,3737.89013671875,17.550178527832,0.0,164.0,5521.00732421875,0.0,0.0,10761.94140625,9.85243892669678,42.2467918395996,0.0,2.10979866981506,11185.0244140625,22.0,1.35000002384186,13.0620403289795,0.0,0.0,5540.1494140625,15.9948968887329,0.537679433822632,0.410101443529129,14.6378126144409,0.0,0.0,0.0640422403812408,1.0,13.1021499633789,0.0,640.005859375,5.41988611221313,-0.113140396773815,0.0,10.4271688461304,-0.516125321388245,0.0196070689707994,0.5,0.0,0.098790593445301,-460.541473388672,0.0,7.06581735610962,0.0,0.395254999399185,0.0,1078.23742675781,5.0,0.134668782353401,96.471076965332,5.97900009155273,0.937809228897095,0.852740228176117,218.0,3.85983943939209,-1.40846920013428,0.0,12.4850835800171,-0.127754911780357,0.0,4.779700756073,0.0,0.136416077613831,0.716506361961365,0.0,5.76606512069702,0.0,0.0,0.0,0.980392932891846,0.0,2.41790843009949,0.0,0.0,0.147259771823883,0.0799847394227982,0.243228659033775,1.0,0.0,0.0200243052095175,14.6257524490356,0.0,0.0,0.0,0.0,0.0,62.7554817199707,103.653099060059,0.0,8.53345680236816,0.0,0.0,0.0,0.0,0.0,0.0,5.49936676025391,0.0,0.0,0.0,0.850397050380707,0.0,88.0130996704102,7.32742929458618,0.0,0.0,0.0,3.20014452934265,34.9789161682129,0.0,0.686536431312561,2.0,92.452
-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%2C1-2H3,11.0,297.190997123718,20.0,3.0,0.0,0.161730065941811,2.35870003700256,11.8500003814697,0.0,1.31518471240997,2.0,16.3718820861678,0.0,1.77220225334167,7.85204081632653,0.0,6.0,2.76216554641724,4.76470588235294,4.0,876.0,2.30330276489258,6.0,0.0,5.32192802429199,0.0,5.56346559524536,1301.07995605469,0.0,0.295584261417389,18.4999694824219,108.532592773438,98.0,0.16666667163372,-207.123458862305,0.193447321653366,9.58483791351318,2.46817970275879,6.0,0.5,144.179458618164,0.0,0.63245552778244,-12.0736885070801,11.0,1.41421353816986,0.0,1.0,-0.309645444154739,0.0,,4.98002481460571,479.943450927734,8.0,1.5,915.923461914062,0.0,0.0,2.0,24.0172481536865,0.0,0.0,0.0,0.0,14.4244394302368,26.0,0.117851130664349,9.66594505310059,7.0,16.3718814849854,0.253436774015427,0.803998708724976,0.25865912437439,9.0,0.0,8.35203170776367,7.85204076766968,0.244929805397987,21.0,6.38686609268188,4.76470565795898,0.333333333333333,0.0,0.0,0.0,0.0,5.5659065246582,63.8688316345215,0.0434594601392746,0.0,1.0,3.55050802230835,-121.887199401855,35.9321403503418,21.0,1.0,0.311034440994263,-7.10507678985596,0.0,35.1815376281738,2.33011746406555,36.3778915405273,1.62145793437958,2.63327765464783,46.0511436462402,1.0,4.59542989730835,12.9107847213745,41.8908805847168,28.8371124267578,0.0,4.79465436935425,3.5942,21.0,42.8579940795898,1106.587890625,13.3237657546997,0.0,98.0,1254.04626464844,0.0,1.0,1661.89782714844,9.11863040924072,46.6918601989746,0.0,4.78518581390381,1510.95178222656,40.0,1.89999997615814,6.98641395568848,2.0,0.0,1443.50720214844,5.09321546554565,0.564009070396423,0.568460881710052,3.88431334495544,0.0,0.333333343267441,-0.52638852596283,0.833333313465118,1.76038193702698,0.0,559.638916015625,0.0,0.47345107793808,0.0,1.07954955101013,-0.378824293613434,0.0490030348300934,0.454545468091965,0.0,0.213353931903839,371.410858154297,0.0,0.621914625167847,0.0,0.43568941950798,0.0,1123.046875,10.0,0.0,36.0909385681152,2.69199991226196,0.0456435456871986,0.184429928660393,352.0,0.0735306888818741,-0.351965844631195,0.0,0.0750136449933052,-0.020516874268651,0.0,1.46423423290253,1.0,0.154849767684937,0.176776692271233,6.0,0.0833333358168602,0.0,0.0,7.0,0.950996935367584,0.0,0.0,7.0,3.0,0.815570056438446,0.273411065340042,1.55643284320831,0.0,0.0,0.0408126190304756,76.0080413818359,0.0,100.3,0.0,0.0,0.0,282.435211181641,538.9990234375,5.0,14.1335754394531,0.0,0.0,0.0,0.0,7.14792346954346,5.09195375442505,1.1253889799118,0.0,0.0,0.238851577043533,0.111803397536278,0.0,86.383903503418,0.0263523142784834,6.0,2.0,0.0,0.0,31.9720726013184,0.0,0.807441234588623,0.0,79.75
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,6.0,265.913993835449,14.0,0.0,2.0,0.25131094455719,2.55640006065369,11.9985437393188,0.0,1.37211358547211,0.0,12.0714285714286,2.0,1.95765221118927,4.68,0.0,2.0,2.62753510475159,2.02040816326531,0.0,272.0,3.17249298095703,6.0,0.0,4.80735492706299,2.0,6.53518104553223,14.0600004196167,0.0,0.162714838981628,6.87158155441284,357.925445556641,68.0,0.0,-364.748443603516,13.900426864624,11.1184196472168,0.0,6.0,0.0,18.3843269348145,0.0,0.0,-59.6728782653809,6.0,0.0,0.0,0.0,-0.257101595401764,0.0,47.5800018310547,4.90178108215332,106.925415039062,10.0,0.0,108.96369934082,4.0,0.0,0.0,14.9279670715332,0.0,0.0,0.0,0.0,10.8783149719238,25.0,0.0,6.54011106491089,0.0,12.0714282989502,0.0370370373129845,1.99367811148932e-09,0.42137348651886,2.0,0.0,5.58067274093628,4.67999982833862,0.200526431202888,14.0,5.30288314819336,2.02040815353394,0.0,0.0,0.0,4.0,0.0,4.02093982696533,166.381958007812,2.90133805869175e-10,0.0,0.0,2.23224329948425,-169.553634643555,3.0,14.0,0.0,0.404746919870377,-27.7389888763428,0.0,45.5709915161133,1.30823826789856,22.1393203735352,0.438459068536758,3.33378648757935,35.9462699890137,0.0,5.4429349899292,3.97607922554016,64.5110931396484,110.652786254883,0.0,7.34114503860474,4.04356,14.0,65.2825164794922,1059.82678222656,9.4300012588501,0.16666667163372,68.0,1238.884765625,0.0,0.0,1739.90417480469,4.71500062942505,25.0,0.0,2.8955020904541,1806.13317871094,14.0,1.67999994754791,3.74139356613159,0.0,0.0,1119.21826171875,3.1923041343689,0.327585756778717,0.478971779346466,1.89992594718933,0.0,9.1254653930664,-0.0217668302357197,0.5,0.88941341638565,0.0,354.198089599609,0.0,-0.0224696286022663,0.0,0.434356480836868,-0.168950691819191,0.238039314746857,0.333333343267441,0.0,0.0194336883723736,-251.000030517578,0.0,0.11242251843214,0.0,0.488394886255264,0.0,473.712158203125,5.0,0.0,74.6008453369141,2.40599989891052,0.0,0.769979119300842,132.0,0.015625,-0.784656941890717,0.0,0.0864933356642723,-0.128369942307472,0.0,1.04196584224701,6.0,0.15365169942379,0.0,2.0,0.536491930484772,0.0,0.0,2.0,0.761960685253143,0.0,0.0,0.0,0.0,0.230020895600319,0.183969885110855,0.234405711293221,0.0,0.0,0.0321134552359581,11.5127458572388,0.0,47.58,0.0,0.0,0.0,49.7043724060059,50.6518669128418,0.0,6.9392786026001,0.0,0.0,0.0,0.0,0.25,5.24148273468018,0.691946685314178,0.0,0.0,7.10807609558105,0.0,0.0,59.7775993347168,0.302450954914093,4.0,0.0,2.0,0.0,34.9720077514648,0.0,0.576616287231445,0.0,55.912
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.0,200.177997589111,14.0,1.0,0.0,0.268659442663193,2.17689990997314,11.8900003433228,0.0,1.37653779983521,4.0,14.0,0.0,1.29109275341034,6.47750865051903,0.0,2.0,1.64220476150513,6.1875,4.0,332.0,1.80019319057465,0.0,0.0,4.80735492706299,0.0,4.73889350891113,779.049987792969,0.0,0.303554266691208,10.1641635894775,145.190231323242,60.0,2.27070951461792,-175.162246704102,8.37032127380371,10.4886026382446,1.57347917556763,0.0,0.333333343267441,59.8566398620605,0.0,2.98176050186157,-22.9899005889893,8.0,0.0,2.64805960655212,0.0,-0.324172109365463,0.0,79.4800033569336,4.60342073440552,329.351440429688,6.0,0.0,397.340362548828,0.0,0.0,5.0,17.7613620758057,0.0,1.0,0.0,0.0,11.1902341842651,16.0,0.0,6.41323232650757,5.0,14.0,0.0,1.04875659942627,0.341359853744507,14.0,0.0,5.9423942565918,6.47750854492188,0.0,13.0,3.56673288345337,6.1875,0.384615384615385,0.0,0.0,0.0,0.0,2.04865097999573,68.898811340332,0.103181794285774,0.0,0.0,1.37197804450989,-83.1217880249023,25.1937255859375,13.0,0.0,0.403236657381058,-10.9096660614014,0.0,22.3966674804688,0.794627845287323,18.0557765960693,0.377961158752441,2.35468101501465,21.3818340301514,0.0,2.44177794456482,5.64576959609985,22.5236263275146,84.4637298583984,0.0,2.54156088829041,2.3119,13.0,23.3926792144775,809.082336425781,10.1817407608032,0.0,60.0,842.775024414062,0.0,0.0,1037.52941894531,5.69905614852905,34.546272277832,0.0,3.46963739395142,945.833984375,32.0,1.89999997615814,4.68448734283447,1.0,0.0,783.345153808594,2.13768196105957,0.290184408426285,0.55230188369751,1.41240847110748,0.0,0.333333343267441,-0.211660414934158,1.0,0.90626209974289,0.5,390.077941894531,1.0,0.0710713490843773,2.0,0.160761013627052,0.0193056203424931,0.17799012362957,0.5,0.0,0.00876501575112343,184.161224365234,3.0,0.0836516320705414,0.0,0.420999348163605,0.0,572.502624511719,7.0,0.0,40.7512626647949,2.37199997901917,0.0,0.305958837270737,159.0,0.0,-0.36911877989769,0.0,0.0,-0.0484465360641479,0.0,1.7990380525589,0.0,0.251579195261002,0.288675129413605,5.0,0.433012694120407,0.0,1.0,5.0,0.822009861469269,0.0,0.144337564706802,5.0,1.0,0.694041132926941,0.166593760251999,0.837313950061798,0.0,1.0,0.0374284572899342,29.1486167907715,0.0,79.48,1.0,1.0,1.0,156.290985107422,188.554565429688,0.0,8.42850685119629,0.0,2.0,0.0,0.0,0.0,1.0,1.36988174915314,0.0,0.5,2.21531128883362,0.25,0.0,59.0262985229492,0.237170830368996,1.0,0.0,0.0,0.079056940972805,31.9720726013184,1.0,0.859492361545563,0.0,62.3448
-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%2C1H3,17.0,300.278993606567,22.0,1.0,0.0,,3.13540005683899,11.8500003814697,0.0,,0.0,16.84375,0.0,5.32858180999756,7.26643598615917,0.0,3.0,7.29906415939331,3.92561983471074,0.0,1003.0,8.26193523406982,17.0,0.0,5.45943164825439,0.0,9.83073329925537,1059.06005859375,0.0,0.153955101966858,,,116.0,0.0,,,11.5958185195923,3.1865541934967,12.0,0.5,,0.0,1.26491105556488,,10.0,1.41421353816986,0.0,0.0,-0.239836856722832,0.0,,4.0658221244812,,6.0,0.0,,0.0,0.0,1.0,,0.0,0.0,0.0,2.0,15.5791397094727,33.0,0.144337564706802,10.5763349533081,4.0,16.84375,0.268728733062744,,,3.0,0.0,9.77401638031006,7.2664361000061,0.301031023263931,24.0,8.1002082824707,3.92561984062195,0.166666666666667,0.0,0.0,2.0,0.0,6.34225368499756,,,3.0,0.0,4.76872539520264,,36.5841064453125,24.0,0.0,,,3.0,30.5519638061523,3.454585313797,31.7079105377197,2.15388417243958,3.96077990531921,44.6260566711426,0.0,5.99977159500122,,44.4106216430664,,0.0,8.01576519012451,2.2549,24.0,40.0688934326172,1262.48315429688,13.078179359436,0.0,116.0,1494.43286132812,0.0,1.0,2120.81225585938,9.6303825378418,47.9558944702148,0.0,,2137.22827148438,37.0,2.55999994277954,9.57409572601318,0.0,0.0,1984.61486816406,8.07918643951416,0.333167254924774,,5.93760204315186,0.0,1.53261888027191,-0.172647923231125,1.0,4.09958267211914,0.0,,0.0,0.00860782526433468,0.0,2.79740881919861,0.000497816887218505,,0.5,0.0,0.0127953626215458,,0.0,1.55802536010742,0.0,,0.0,,9.0,0.0,,4.83199977874756,0.0298142395913601,,357.0,0.0766374096274376,,0.0,0.135954141616821,,0.0,1.76291561126709,4.0,,0.117851130664349,3.0,0.488641947507858,0.0,0.0,3.0,,0.0,0.117851130664349,4.0,0.0,,,,0.0,0.0,,,0.0,30.71,0.0,0.0,0.0,,,10.0,,0.0,0.0,0.0,1.0,14.3924131393433,14.4207906723022,2.40846300125122,0.0,0.0,,0.265165030956268,0.0,14.6127996444702,0.780330061912537,0.0,0.0,0.0,0.176776692271233,27.9769287109375,0.0,,12.0,77.7782
-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%2C1H2,0.0,403.733989715576,18.0,1.0,0.0,0.13970097899437,4.24259996414185,11.9985313415527,4.0,1.24836981296539,0.0,13.005,0.0,10.2446041107178,3.17896274653031,0.0,0.0,17.654426574707,0.998959417273673,0.0,459.0,29.7396392822266,0.0,0.0,5.16992521286011,0.0,17.9996547698975,370.079986572266,0.0,0.260149985551834,6.79562997817993,428.924926757812,114.0,0.0,-514.721984863281,7.50432395935059,15.8327598571777,0.0,0.0,0.0,31.3706016540527,0.0,0.0,-62.8149490356445,6.0,0.0,0.0,0.0,-0.16848136484623,0.0,0.0,7.26024341583252,114.382637023926,2.0,0.0,137.262390136719,8.0,2.38110160827637,0.0,7.93615007400513,0.0,3.0,0.0,0.0,13.6712083816528,45.0,0.161900758743286,8.11393165588379,0.0,13.0050001144409,0.829890787601471,1.54405128955841,0.290765374898911,0.0,0.0,8.97211360931396,3.17896270751953,2.45943522453308,20.0,9.32112979888916,0.998959422111511,0.0,0.0,0.0,8.0,0.0,7.34281063079834,233.038146972656,0.227212384343147,0.0,0.0,5.83734703063965,-279.65234375,9.9192419052124,20.0,0.0,0.354052275419235,-34.1278381347656,0.0,79.7020263671875,4.10719728469849,35.613899230957,2.28477692604065,9.36445236206055,79.8440246582031,4.0,16.4300899505615,3.27564477920532,159.398941040039,1.13215148448944,0.0,27.4662532806396,5.6828,20.0,124.881561279297,2474.07348632812,14.5876550674438,0.0,114.0,3269.501953125,0.0,0.0,5767.56982421875,8.35483455657959,39.0407562255859,0.0,1.97593402862549,5729.45654296875,24.0,1.67999994754791,9.29447555541992,0.0,0.0,3299.20776367188,9.79196166992188,0.342368513345718,0.460998296737671,7.46047782897949,0.0,7.24288654327393,-0.0140093760564923,0.5,5.9508228302002,0.0,542.175415039062,9.23172378540039,-0.11138341575861,2.0,4.23353624343872,-0.0686454325914383,0.00208381307311356,0.333333343267441,0.0,-0.0426623672246933,-314.542266845703,0.0,2.29388308525085,0.0,0.433319211006165,0.0,651.984375,5.0,0.0,70.7510986328125,4.35500001907349,0.151484087109566,0.789469838142395,192.0,0.810432255268097,-0.947386026382446,0.0,2.47151970863342,-0.115615822374821,0.0,2.80291223526001,0.0,0.191200703382492,0.291666656732559,0.0,2.54480147361755,0.0,0.0,0.0,0.997916162014008,0.0,0.863365292549133,0.0,0.0,0.210530176758766,0.111516676843166,0.252642154693604,0.0,0.0,0.014607104472816,14.5811643600464,0.0,0.0,0.0,0.0,0.0,62.1449508666992,74.5756912231445,0.0,4.31177043914795,0.0,0.0,0.0,0.0,0.0,3.14734530448914,2.99182367324829,0.0,1.14471423625946,0.216468155384064,0.324377715587616,0.0,78.1775970458984,2.90385413169861,2.0,0.0,0.0,1.03492033481598,34.9759330749512,0.0,0.662005066871643,4.0,81.216
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,6.0,292.5299949646,16.0,0.0,2.0,0.229636758565903,3.94350004196167,11.9985370635986,0.0,1.24387335777283,0.0,12.4567474048443,0.0,1.9916273355484,4.3491124260355,2.0,3.0,2.9832911491394,2.48828125,0.0,405.0,3.666170835495,6.0,0.0,5.0,0.0,15.5511922836304,201.070007324219,2.0,0.356705754995346,10.5200395584106,284.026062011719,86.0,0.0,-337.975891113281,7.62540006637573,13.2208757400513,0.0,6.0,0.0,35.9833793640137,0.0,0.0,-38.0807571411133,7.0,0.0,0.0,0.0,-0.274255514144897,0.0,62.6800003051758,5.88453102111816,173.931686401367,11.0,0.0,206.969451904297,3.0,0.0,0.0,14.9245204925537,0.0,1.0,0.0,0.0,11.9222850799561,24.0,0.0641500279307365,7.39966535568237,2.0,12.4567470550537,0.347716152667999,0.354898929595947,0.187055215239525,5.0,0.0,7.7590389251709,4.34911251068115,0.615596115589142,17.0,5.42431783676147,2.48828125,0.117647058823529,0.0,0.0,3.0,0.0,4.68657207489014,130.071929931641,0.0337355136871338,0.0,0.0,3.92355966567993,-154.778671264648,11.8088283538818,17.0,1.0,0.273438930511475,-17.4393768310547,0.0,47.1749382019043,2.06961703300476,27.6350154876709,1.42892241477966,3.06982517242432,75.3890151977539,0.0,5.29395484924316,8.1973123550415,42.1041107177734,96.8894271850586,0.0,8.15641498565674,3.1964,17.0,39.1493873596191,1365.7646484375,10.6995363235474,0.0,86.0,1611.15539550781,0.0,1.0,2272.47412109375,6.04374742507935,30.6511726379395,0.0,1.96782827377319,1974.83276367188,20.0,1.67999994754791,7.10094261169434,0.0,0.0,1635.98510742188,3.29388976097107,0.436678647994995,0.498465210199356,2.54415130615234,0.25,4.24264049530029,-0.261816471815109,0.75,1.84061539173126,0.0,361.068328857422,1.15470051765442,0.110318750143051,2.0,0.98825889825821,0.0260087978094816,0.211568489670753,0.428571432828903,0.0,-0.228164657950401,-110.094360351562,0.0,0.641666293144226,0.0,0.471969157457352,0.0,544.9453125,6.0,0.0,53.0052757263184,2.41400003433228,0.0279508493840694,0.620201408863068,183.0,0.117107070982456,-0.738006711006165,0.0,0.171335071325302,-0.0831534266471863,0.0,2.35380864143372,2.0,0.277622014284134,0.353553384542465,4.0,0.36982524394989,0.0,0.0,4.0,0.788431525230408,0.0,0.0,2.0,0.0,0.37979856133461,0.334406942129135,0.451940089464188,0.0,0.0,0.0325892977416515,19.7385005950928,0.0,62.68,0.0,0.0,1.0,79.6533660888672,94.7832641601562,4.0,6.83479976654053,0.0,0.0,0.0,0.0,3.96540641784668,6.87156677246094,3.46349477767944,0.0,0.730296730995178,0.0,0.892755091190338,0.0,69.4048004150391,0.103087343275547,4.0,0.0,0.0,0.0,34.9710578918457,0.0,0.865123093128204,0.0,62.6032
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,88.0649976730347,7.0,5.0,0.0,0.673323392868042,-1.05820000171661,11.8999996185303,0.0,1.32023632526398,0.0,5.14285714285714,0.0,0.144337564706802,2.34375,0.0,1.0,0.153093114495277,1.5,0.0,42.0,0.144337564706802,0.0,0.0,3.80735492706299,0.0,1.11978721618652,247.009994506836,1.0,0.132702961564064,4.19667434692383,67.9686584472656,30.0,0.0,-30.1997909545898,32.2339935302734,6.78235864639282,0.0,0.0,0.0,11.5685634613037,0.0,0.0,-15.3562068939209,4.0,0.0,0.0,0.0,-0.299189269542694,0.0,17.0699996948242,4.1998724937439,261.393768310547,2.0,0.0,116.142311096191,0.0,0.0,0.0,10.9946813583374,0.0,0.0,0.0,0.0,5.11288404464722,5.0,0.0,3.3938467502594,0.0,5.14285707473755,0.102062076330185,0.61220908164978,0.42076188325882,0.0,0.0,2.74318218231201,2.34375,0.102062076330185,7.0,1.89384686946869,1.5,0.0,0.0,0.0,0.0,0.0,1.30671286582947,22.3863220214844,0.145879581570625,0.0,0.0,0.901047587394714,-9.94667625427246,11.8900699615479,7.0,0.0,0.33808159828186,-5.05775737762451,0.0,7.77446889877319,0.20412415266037,7.33209180831909,0.0,0.40824830532074,8.66418361663818,0.0,0.433012694120407,1.81866466999054,5.66418409347534,47.8729705810547,0.0,0.40824830532074,1.5196,7.0,1.33209192752838,282.326141357422,4.44378232955933,0.0,30.0,292.196197509766,0.0,0.0,321.069000244141,2.91123104095459,18.0299301147461,0.0,1.76580059528351,188.0625,17.0,2.00999999046326,2.09933519363403,0.0,0.0,27.6939754486084,1.4112309217453,0.119860500097275,0.538384258747101,0.946114242076874,0.0,0.0,-0.0240863692015409,0.333333343267441,0.632392168045044,0.0,281.489440917969,0.0,-0.0319590643048286,1.0,0.0721687823534012,-0.00359773938544095,0.145350441336632,0.25,0.0,-0.000287080794805661,193.425109863281,3.0,0.0,0.0,0.443770498037338,0.0,146.342102050781,3.0,0.0,26.350887298584,0.9200000166893,0.0,0.206364348530769,45.0,0.0883883461356163,-0.0916916728019714,0.0,0.0360843911767006,-0.0466240383684635,0.0,0.288675129413605,0.0,0.298523545265198,0.0,1.0,0.0,0.0,0.0,1.0,0.854649543762207,0.0,0.0,0.0,0.0,0.793635666370392,0.0750189051032066,0.352627694606781,0.0,0.0,0.033381711691618,5.40584135055542,0.0,17.07,0.0,0.0,0.0,86.0932846069336,38.2529106140137,0.0,3.62123489379883,0.0,0.0,0.0,0.0,6.08364343643188,3.04182171821594,0.102062076330185,0.0,0.0,9.42571640014648,0.0,0.0,23.17919921875,0.0,1.0,0.0,0.0,0.0,15.9949159622192,0.0,0.316327929496765,5.0,28.092
-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,18.0,302.650992393494,22.0,0.0,3.0,0.238341644406319,0.430400013923645,11.9985122680664,1.0,1.18565225601196,0.0,16.84375,0.0,1.61544716358185,7.26643598615917,2.0,3.0,2.35777282714844,3.44047080126754,0.0,942.0,2.92925190925598,18.0,0.0,5.45943164825439,0.0,0.185244157910347,834.049987792969,0.0,0.145745158195496,11.8592071533203,228.537033081055,116.0,0.0,-359.974700927734,3.57032990455627,12.8676309585571,0.0,18.0,0.5,91.9191818237305,0.0,0.0,-36.7837715148926,9.0,0.0,0.0,0.0,-0.375482827425003,0.0,,4.13981103897095,279.674438476562,6.0,0.0,440.522521972656,1.0,0.0,0.0,23.9626598358154,0.0,1.0,0.0,1.0,15.5791397094727,38.0,0.0,10.6200456619263,3.0,16.84375,0.268728733062744,1.43303894996643,0.385467916727066,2.0,0.0,9.52598857879639,7.2664361000061,0.301031023263931,24.0,8.29075717926025,3.44047069549561,0.125,0.0,0.0,2.0,0.0,6.78583812713623,116.145141601562,0.120837666094303,0.0,0.0,5.46850252151489,-182.943267822266,17.3814830780029,24.0,0.0,0.374487906694412,-18.6939334869385,2.0,32.7092437744141,3.35092282295227,27.5303554534912,2.2491466999054,4.19486522674561,40.7556800842285,0.0,7.2463264465332,5.85482454299927,47.6760749816895,140.499694824219,0.0,10.7125568389893,3.5533,24.0,50.4690246582031,1600.22729492188,12.2043514251709,0.0,116.0,1915.55603027344,0.0,1.0,2764.69384765625,6.98839902877808,43.660514831543,0.0,4.57134389877319,3048.32055664062,34.0,2.77999997138977,5.23150253295898,1.0,0.0,2821.05224609375,3.83358073234558,0.331310391426086,0.417304158210754,2.68179655075073,0.0,3.5395290851593,-0.172481164336205,0.800000011920929,1.79920256137848,0.0,367.711761474609,3.29876971244812,0.098351038992405,0.0,0.89597338438034,-0.173962950706482,0.276459127664566,0.444444447755814,0.0,0.163497358560562,51.1373901367188,0.0,0.503219425678253,0.0,0.393860220909119,0.0,800.497253417969,8.0,0.0,60.7464294433594,0.189999997615814,0.0,0.449688881635666,333.0,0.0748005658388138,-0.708316743373871,0.0,0.0793963372707367,-0.0723788663744926,0.0,1.52712869644165,5.0,0.134508371353149,0.096225045621395,3.0,0.688258171081543,0.0,1.0,3.0,0.723540902137756,0.0,0.135508760809898,3.0,0.0,0.550311148166656,0.120270818471909,0.866809546947479,0.0,1.0,0.0471509620547295,41.7055244445801,0.0,46.01,1.0,0.0,0.0,142.133758544922,223.878601074219,11.0,12.1780986785889,0.0,0.0,0.0,0.0,14.0052347183228,18.0313930511475,0.695698022842407,0.0,4.18404912948608,3.2047221660614,0.0279508493840694,0.0,92.4567031860352,0.213764876127243,10.0,0.0,0.0,0.0267026145011187,34.9693794250488,1.0,0.682415127754211,0.0,81.9848
-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%2C1H3,11.0,360.542991638184,23.0,5.0,0.0,0.186596125364304,0.0899000018835068,11.9943437576294,0.0,1.33811473846436,3.0,19.3263888888889,0.0,1.40104818344116,9.474609375,2.0,4.0,2.21787714958191,5.5,4.0,1313.0,2.13566446304321,6.0,0.0,5.52356195449829,0.0,0.00808200985193253,1258.07995605469,1.0,0.282627373933792,14.7678136825562,290.785369873047,112.0,0.0,-529.908569335938,1.43479239940643,10.311279296875,1.98316872119904,6.0,0.0,153.369522094727,0.0,0.705183923244476,-39.1951446533203,12.0,0.70710676908493,0.0,0.0,-0.34013107419014,0.0,,5.41909551620483,344.929870605469,7.0,0.0,628.578002929688,3.0,0.0,1.0,18.6705951690674,0.0,0.0,0.0,0.0,16.8196258544922,32.0,0.144337564706802,11.0240755081177,8.0,19.3263893127441,0.138888895511627,2.38445925712585,0.251902610063553,9.0,0.0,9.5783109664917,9.474609375,0.337396234273911,24.0,7.66892004013062,5.5,0.333333333333333,0.0,0.0,3.0,0.0,6.36976718902588,184.856674194336,0.161463260650635,0.0,0.0,3.77246165275574,-336.870941162109,28.4317264556885,24.0,2.0,0.508496046066284,-24.9169502258301,0.0,48.767162322998,2.5493061542511,32.1809692382812,1.39521718025208,3.31335735321045,47.1983489990234,0.0,5.36084032058716,8.66330337524414,53.1175231933594,58.5672721862793,0.0,6.31974506378174,4.6024,24.0,67.4676971435547,1555.30151367188,14.9575386047363,0.0,112.0,1755.85192871094,0.0,1.0,2299.2158203125,8.38922882080078,49.8462753295898,0.0,3.72005081176758,2208.0,41.0,2.23000001907349,6.21524238586426,1.0,0.0,1933.97277832031,3.99408674240112,0.550151169300079,0.436720579862595,3.08331823348999,0.0,3.51675915718079,-0.374109864234924,1.0,1.4424055814743,0.200000002980232,577.14794921875,0.0,0.164148956537247,1.0,0.88371878862381,-0.0434444472193718,0.0921281576156616,0.5,0.0,-0.139303356409073,54.1444969177246,1.0,0.386247873306274,0.0,0.392898112535477,0.0,1158.48657226562,11.0,0.0,57.8657417297363,3.51600003242493,0.0527046285569668,0.457414507865906,455.0,0.0471856482326984,-0.833562791347504,0.0,0.101916909217834,-0.0616551972925663,0.0,1.42194581031799,4.0,0.155044466257095,0.0,4.0,0.38490018248558,2.0,0.0,5.0,0.907871842384338,0.0,0.0,8.0,1.0,0.542585492134094,0.18997560441494,0.988772928714752,0.0,0.0,0.0293694324791431,61.7555313110352,0.0,47.36,0.0,0.0,0.0,219.277160644531,399.596588134766,2.0,11.8691816329956,0.0,0.0,0.0,0.0,8.35640335083008,10.7220325469971,0.81125545501709,0.5,0.0,0.258424788713455,0.0,0.0,95.2766036987305,0.103894390165806,6.0,1.0,0.0,0.0,34.9708557128906,0.0,0.705152750015259,1.0,91.852
-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%2C1-2H3,18.0,386.257990837097,30.0,0.0,3.0,0.137586772441864,0.870299994945526,11.9528999328613,0.0,1.1768434047699,3.0,24.638671875,1.0,1.00851500034332,12.8888888888889,4.0,6.0,1.31220436096191,6.99768595041322,0.0,2630.0,1.41808581352234,18.0,0.0,5.90689039230347,1.0,0.757422089576721,1531.07995605469,1.0,0.321696668863297,17.8759651184082,268.947326660156,148.0,0.16666667163372,-694.800476074219,1.58691763877869,10.6110820770264,2.92087054252625,18.0,0.5,269.369567871094,0.0,2.72532725334167,-45.6267929077148,14.0,0.0,0.0,0.0,-0.422546237707138,0.0,103.559997558594,4.3566837310791,492.190460205078,28.0,1.0626585483551,1271.52844238281,0.0,0.0,2.0,34.4944190979004,0.0,0.0,0.0,0.0,21.3467235565186,46.0,0.0,14.6557283401489,8.0,24.638671875,0.25,3.41231346130371,0.262078434228897,8.0,0.0,12.1293792724609,12.8888893127441,0.34274035692215,32.0,10.2691268920898,6.99768590927124,0.25,0.0,0.0,0.0,0.0,8.46829319000244,204.705993652344,0.190888360142708,0.0,0.0,6.86257982254028,-528.838928222656,30.506519317627,32.0,0.0,0.31365829706192,-34.7282752990723,2.0,34.9523086547852,4.33945369720459,35.8197555541992,2.97925233840942,3.66347503662109,47.7287712097168,0.0,6.07922649383545,9.77874660491943,52.6426734924316,151.958358764648,0.0,8.35843467712402,4.09318,32.0,54.3018379211426,1742.06787109375,16.233736038208,0.0,148.0,2007.32958984375,0.288675129413605,1.0,2689.95288085938,8.73488807678223,57.3654823303223,0.0,4.6849045753479,2845.96215820312,47.0,3.0,5.7615385055542,0.0,0.0,2675.41528320312,3.87170839309692,0.930115342140198,0.437649637460709,2.53530478477478,0.0,7.73351860046387,-0.572204411029816,1.0,1.62496542930603,0.918299555778503,609.179443359375,0.0,0.297173351049423,2.0,0.768447875976562,-0.53482460975647,0.199646309018135,0.5,0.0,0.445042312145233,223.243133544922,0.0,0.406992077827454,0.0,0.425535440444946,0.0,1966.32885742188,13.0,0.0,80.121208190918,1.44400000572205,0.0,0.353349059820175,698.0,0.0722222253680229,-0.91284453868866,0.0,0.0640665143728256,-0.0599455051124096,0.0,1.41611611843109,6.0,0.114425502717495,0.0,8.0,0.303155303001404,1.0,0.0,8.0,0.800353705883026,0.0,0.0,8.0,4.0,0.646650910377502,0.160274907946587,1.67056262493134,0.0,0.0,0.0453195422887802,95.167007446289,0.0,103.56,0.0,0.0,0.0,374.624786376953,967.808349609375,10.0,26.2550048828125,0.0,0.0,0.0,0.0,12.8536071777344,22.1577701568604,0.481433391571045,0.0,0.0,0.0,0.0,0.0,116.773002624512,0.0668821558356285,11.0,0.0,1.0,0.0,15.9989500045776,0.0,0.687534928321838,0.0,106.781
-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%2C1-3H3,11.0,309.090992927551,21.0,2.0,1.0,0.229582443833351,2.19510006904602,11.9943437576294,0.0,1.34948897361755,5.0,17.3553719008264,0.0,2.17145109176636,7.05078125,0.0,4.0,2.46755790710449,4.48753462603878,3.0,897.0,2.84357643127441,6.0,0.0,5.39231729507446,0.0,4.81846380233765,1429.06005859375,0.0,0.0965669378638268,12.6051206588745,207.079727172852,108.0,1.5,-348.376068115234,2.88990545272827,11.6152286529541,3.14304852485657,6.0,0.5,103.204216003418,0.0,3.50282764434814,-29.691068649292,9.0,1.41421353816986,3.0,0.0,-0.386296063661575,0.0,,6.35039091110229,360.247314453125,10.0,0.0,606.05419921875,2.0,0.0,3.0,21.2480068206787,0.0,1.0,0.0,0.0,15.6209554672241,30.0,0.144337564706802,9.78671264648438,4.0,17.3553714752197,0.151374712586403,1.64329063892365,0.307386577129364,8.0,0.0,9.75438213348389,7.05078125,0.291233360767365,22.0,7.19764614105225,4.48753452301025,0.181818181818182,0.0,0.0,2.0,0.0,5.26042699813843,117.48193359375,0.130366921424866,0.0,0.0,3.72408008575439,-197.643173217773,25.7773475646973,22.0,1.0,0.464725285768509,-16.8445472717285,0.0,38.2799415588379,2.64755797386169,27.4264812469482,1.60076749324799,4.34382247924805,42.0220375061035,1.0,5.48592615127563,7.08718490600586,42.4714469909668,55.056884765625,0.0,7.53024482727051,3.99,22.0,45.2812843322754,1607.62927246094,13.9631786346436,0.0,108.0,1857.56323242188,0.0,1.0,2571.75561523438,7.60892820358276,48.8646545410156,0.0,3.87464499473572,2449.53588867188,42.0,2.45000004768372,7.01827144622803,3.0,0.0,2300.33618164062,3.90527963638306,0.286580473184586,0.404609173536301,2.54655718803406,0.0,3.87917613983154,-0.148392304778099,0.800000011920929,1.54092633724213,0.0,512.270141601562,1.62008726596832,-0.0119691276922822,1.0,0.964818298816681,0.024682080373168,0.0970461145043373,0.444444447755814,0.0,-0.00077779171988368,153.167587280273,3.0,0.519043564796448,0.0,0.480154454708099,0.0,954.430297851562,8.0,0.0,50.9390754699707,2.9449999332428,0.0559016987681389,0.36500945687294,318.0,0.0520071126520634,-0.614065706729889,0.0,0.100718222558498,-0.052335012704134,0.0,2.52648544311523,3.0,0.125223264098167,0.288675129413605,3.0,0.753933906555176,1.0,1.0,4.0,0.902953863143921,0.0,0.16666667163372,4.0,0.0,0.634990572929382,0.171684876084328,1.0682624578476,0.0,1.0,0.0374528355896473,45.4738006591797,0.0,50.94,1.0,1.0,0.0,204.378036499023,343.830963134766,3.0,12.0545682907104,0.0,0.0,0.0,0.0,4.30137777328491,11.1031303405762,2.02014660835266,0.0,1.27618598937988,1.77015471458435,0.288675129413605,0.0,91.869499206543,0.291222631931305,7.0,2.0,0.0,0.0645497217774391,34.969856262207,1.0,0.829162299633026,1.0,86.1128
-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%29,6.0,238.436994552612,13.0,0.0,0.0,0.223513722419739,0.310000002384186,11.9886980056763,0.0,1.18236434459686,0.0,11.0769230769231,0.0,1.38045263290405,4.02216066481994,2.0,4.0,1.5317987203598,2.08333333333333,0.0,226.0,1.82233166694641,6.0,0.0,4.70043992996216,0.0,0.096100002527237,100.069999694824,1.0,0.380461096763611,7.2192964553833,292.901245117188,64.0,0.0,-427.783630371094,8.07134914398193,10.2513656616211,0.0,6.0,0.0,19.7434730529785,1.0,0.0,-52.4366455078125,6.0,0.0,0.0,0.0,-0.327703267335892,0.0,,4.4381947517395,127.156455993652,10.0,0.0,185.712600708008,3.0,0.0,0.0,20.7457809448242,0.0,0.0,0.0,0.0,10.1712083816528,21.0,0.0,5.94726467132568,1.0,11.0769233703613,0.0453609228134155,0.0459597669541836,0.344729274511337,2.0,0.0,5.69820785522461,4.02216053009033,0.207632824778557,13.0,4.73185920715332,2.08333325386047,0.0769230769230769,0.0,0.0,3.0,0.0,3.12483382225037,123.035423278809,0.0063662389293313,0.0,0.0,2.13841938972473,-179.693817138672,6.15762090682983,13.0,0.0,0.249048456549644,-22.0264167785645,1.0,38.4071731567383,1.10502922534943,20.017951965332,0.431824386119843,3.29137468338013,33.4705390930176,0.0,4.43351984024048,4.68463373184204,50.5102043151855,133.864791870117,0.0,6.28542757034302,0.9875,13.0,40.6804885864258,843.92041015625,8.28170585632324,0.0,64.0,970.124877929688,0.25,1.0,1338.45849609375,4.11445999145508,22.9043788909912,1.0,2.48870301246643,1299.90417480469,16.0,1.35000002384186,3.21195435523987,2.0,0.0,763.328063964844,2.40994381904602,0.413994669914246,0.538777351379395,1.26207494735718,0.5,8.09800910949707,-0.145025447010994,0.5,0.694724321365356,0.0,286.192901611328,0.0,-0.121415629982948,1.0,0.287960469722748,0.113941840827465,0.318681925535202,0.333333343267441,0.0,-0.100691109895706,-165.74479675293,0.0,0.0782040655612946,0.0,0.394538551568985,0.0,613.496215820312,5.0,0.0,73.1824264526367,-1.02900004386902,0.0,0.69728809595108,119.0,0.0139754246920347,-1.01839256286621,0.0,0.0625963509082794,-0.124832011759281,0.0,1.28246867656708,5.0,0.213192000985146,0.0,3.0,0.572955191135406,0.0,0.0,4.0,0.68131810426712,0.0,0.0,1.0,0.0,0.302711874246597,0.2366783618927,0.442112118005753,0.0,1.0,0.0493879318237305,11.9883470535278,0.0,79.04,1.0,0.0,0.0,53.4130477905273,78.010009765625,0.0,8.7144250869751,0.0,0.0,0.0,0.0,0.0,0.0,0.58396053314209,0.0,0.0,1.52864897251129,0.0,0.0,52.5013008117676,0.19560481607914,4.0,0.0,0.0,0.0,34.9708557128906,1.0,0.556543111801147,0.0,48.6964
-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%2C3-4H2,0.0,292.5299949646,16.0,2.0,0.0,0.230439200997353,3.23449993133545,11.9985370635986,2.0,1.34790503978729,0.0,12.4567474048443,0.0,2.3341372013092,4.3491124260355,2.0,3.0,3.6075336933136,2.48828125,0.0,405.0,4.68471479415894,0.0,0.0,5.0,0.0,10.4619903564453,385.070007324219,2.0,0.356682658195496,8.4715747833252,232.206665039062,86.0,0.0,-280.755645751953,6.87109088897705,13.2399339675903,0.0,0.0,0.0,42.9556312561035,0.0,0.0,-34.1228981018066,7.0,0.0,0.0,0.0,-0.27961865067482,0.0,62.6800003051758,5.94171857833862,221.806198120117,5.0,0.0,268.180694580078,3.0,0.0,0.0,11.9714612960815,0.0,1.0,0.0,0.0,11.9222850799561,24.0,0.0641500279307365,7.39966535568237,2.0,12.4567470550537,0.347716152667999,1.49439382553101,0.224203065037727,5.0,0.0,7.7590389251709,4.34911251068115,0.615596115589142,17.0,5.42431783676147,2.48828125,0.117647058823529,0.0,0.0,3.0,0.0,4.68657207489014,105.424812316895,0.176400944590569,0.0,0.0,3.92355966567993,-127.466674804688,16.1816558837891,17.0,1.0,0.456610709428787,-15.4922342300415,0.0,47.1749382019043,2.06961703300476,27.6350154876709,1.42892241477966,3.06982517242432,75.3890151977539,2.0,5.29395484924316,5.0778284072876,42.1041107177734,80.4631881713867,0.0,8.15641498565674,2.8514,17.0,39.1493873596191,1417.59130859375,11.1137495040894,0.0,86.0,1673.32006835938,0.0,1.0,2364.078125,6.59340715408325,33.3183441162109,0.0,1.89935302734375,2060.90991210938,24.0,1.67999994754791,7.77732419967651,0.0,0.0,1696.76635742188,4.03246784210205,0.43500217795372,0.377504646778107,3.24216198921204,0.25,4.24264049530029,-0.228622242808342,0.75,2.48183035850525,0.0,373.549652099609,1.15470051765442,0.0984530672430992,2.0,1.46552443504333,-0.0228299684822559,0.177226677536964,0.428571432828903,0.0,-0.199142158031464,-10.4004716873169,0.0,0.995282053947449,0.0,0.513789713382721,0.0,548.936340332031,6.0,0.0,46.0943565368652,2.26799988746643,0.0372678004205227,0.511453926563263,183.0,0.184332758188248,-0.61838698387146,0.0,0.278502225875854,-0.0751584395766258,0.0,2.35380864143372,0.0,0.273214757442474,0.353553384542465,4.0,0.36982524394989,2.0,0.0,4.0,0.822773337364197,0.0,0.0,2.0,0.0,0.488546073436737,0.199546992778778,0.590689599514008,0.0,0.0,0.026368111371994,20.0712451934814,0.0,62.68,0.0,0.0,1.0,100.702865600586,121.757476806641,0.0,5.43519735336304,0.0,0.0,0.0,0.0,3.96540641784668,6.87156677246094,3.56898164749146,0.0,0.730296730995178,0.0,0.892755091190338,0.0,68.1818008422852,0.149249538779259,2.0,0.0,0.0,0.0,34.9710578918457,0.0,0.860360383987427,2.0,62.8682
-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%2C1-6H3,12.0,284.228992462158,23.0,0.0,4.0,0.243584915995598,2.95819997787476,11.8900003433228,2.0,1.57780683040619,3.0,19.3263888888889,0.0,3.18396806716919,7.48611111111111,0.0,0.0,3.48615097999573,4.15879017013232,6.0,1156.0,3.88032364845276,12.0,0.0,5.52356195449829,0.0,8.75094699859619,2198.02001953125,0.0,0.0779000371694565,14.19899559021,156.781936645508,120.0,2.71771931648254,-231.781677246094,5.73691701889038,12.1269454956055,7.90068483352661,12.0,0.0,157.385864257812,0.0,11.8939819335938,-22.8248138427734,10.0,0.0,2.0519711971283,0.0,-0.361108601093292,2.0,40.4599990844727,5.4884991645813,478.203430175781,7.0,0.0,706.961486816406,0.0,0.0,6.0,23.3780994415283,0.0,1.0,0.0,0.0,17.361442565918,40.0,0.0,10.6407718658447,4.0,19.3263893127441,0.136082768440247,2.52573394775391,0.316133230924606,3.0,0.0,10.6116304397583,7.48611116409302,0.282691568136215,24.0,8.33311748504639,4.15879011154175,0.166666666666667,0.0,0.0,0.0,0.0,6.25698852539062,99.5542297363281,0.177881181240082,0.0,0.0,4.58818483352661,-147.177978515625,30.6097965240479,24.0,0.0,0.546714901924133,-14.4934225082397,0.0,24.5489387512207,3.58888578414917,24.6641845703125,1.85453188419342,5.83533191680908,37.328369140625,2.0,8.01158237457275,7.18448686599731,41.9925537109375,91.1195373535156,0.0,10.1660957336426,5.6705,24.0,37.9925537109375,1735.5224609375,15.0132293701172,0.0,120.0,2033.29406738281,0.0,0.0,2923.74340820312,8.31003284454346,57.234203338623,0.0,4.48877429962158,3093.99829101562,51.0,3.54999995231628,7.48159074783325,2.0,0.0,2675.8642578125,4.74245452880859,0.110232055187225,0.525369942188263,2.97808885574341,0.100000001490116,8.03254318237305,-0.0408682525157928,1.0,1.95373404026031,0.0,543.865783691406,3.03934264183044,-0.00921308621764183,0.0,1.36320388317108,-0.00650922022759914,0.14349864423275,0.5,0.0,0.015094724483788,321.421478271484,0.0,0.610835075378418,0.0,0.505721926689148,0.0,938.7431640625,9.0,0.0,46.2029151916504,5.3899998664856,0.0,0.246906384825706,372.0,0.0481125228106976,-0.365018934011459,0.0,0.073350615799427,-0.0359454192221165,0.0,2.60959553718567,6.0,0.147323623299599,0.16666667163372,2.0,1.08662402629852,0.0,0.0,2.0,0.856501340866089,0.0,0.16666667163372,4.0,0.0,0.753093600273132,0.129489183425903,1.1133508682251,1.0,2.0,0.0368167571723461,61.733097076416,0.0,40.46,2.0,1.0,0.0,303.652160644531,448.910186767578,6.0,14.8447513580322,0.0,0.0,0.0,0.0,4.71541213989258,15.7778415679932,1.78978300094604,0.0,2.62074136734009,3.13851380348206,0.125,0.0,102.402496337891,0.543033123016357,8.0,0.0,0.0,0.0833333358168602,15.995924949646,2.0,0.706227779388428,0.0,96.5196
-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%29,23.0,470.291989326477,36.0,0.0,3.0,0.140498638153076,-0.686900019645691,,0.0,1.16124868392944,0.0,28.9940828402367,0.0,1.63616645336151,13.3752066115702,1.0,4.0,2.03839635848999,7.15856633514731,0.0,4182.0,2.28320217132568,23.0,0.0,6.16992521286011,0.0,0.471831619739532,1876.11999511719,4.0,,27.3435192108154,432.3544921875,188.0,0.0,-1100.04162597656,2.20468425750732,,1.49184441566467,22.0,0.965489387512207,343.237426757812,0.0,1.7211811542511,-56.3744049072266,16.0,0.930241763591766,0.0,0.0,,1.0,155.050003051758,,436.890167236328,35.0,0.0,1111.58166503906,0.0,0.0,1.0,30.1910076141357,0.0,0.0,0.0,0.0,25.8192615509033,61.0,0.0,17.2780952453613,7.0,28.994083404541,0.280068963766098,1.48328483104706,0.200604364275932,3.0,2.0,15.703540802002,13.3752069473267,0.517360031604767,39.0,13.1640119552612,7.15856647491455,0.179487179487179,0.0,2.0,0.0,0.0,10.7105731964111,375.821838378906,0.0542463026940823,0.0,0.0,8.7222671508789,-956.205261230469,25.6525192260742,39.0,0.0,0.205571517348289,-49.0031509399414,0.0,43.2212219238281,6.16128015518188,43.8993301391602,4.63225984573364,6.22369956970215,62.2516403198242,0.0,9.09249496459961,20.3750057220459,70.2455520629883,83.0858383178711,0.0,12.8051338195801,7.4685,39.0,67.7951889038086,2217.7119140625,18.5999393463135,0.0,188.0,2629.61938476562,0.0,0.0,3707.36401367188,10.2956247329712,64.6894836425781,0.0,5.48522901535034,3996.28662109375,53.0,2.77999997138977,7.36811017990112,2.0,0.0,3615.015625,5.14262294769287,0.542315006256104,0.555785775184631,3.42178750038147,1.85661208629608,14.1615562438965,-0.156027793884277,1.0,2.27375292778015,0.686807036399841,786.158813476562,0.0,-0.0739272758364677,1.0,1.21420633792877,-0.0905019268393517,0.0955839529633522,0.5,0.0,-0.0288224350661039,4.53565788269043,0.0,0.70404839515686,2.0,0.399891346693039,0.0,2211.62329101562,15.0,0.0,86.565414428711,8.08500003814697,0.0,0.497391045093536,943.0,0.097654014825821,-1.26551425457001,0.0,0.132100954651833,-0.0648544728755951,0.0,2.54052472114563,8.0,0.0862621292471886,0.0,10.0,0.793623507022858,0.0,1.0,6.0,0.904416024684906,0.0,0.0,7.0,1.0,0.502608954906464,0.308862000703812,1.2787903547287,0.0,2.0,0.034732460975647,150.119659423828,0.0,178.41,2.0,0.0,0.0,379.764434814453,966.236450195312,12.0,26.243371963501,0.0,3.0,0.0,0.0,11.7611560821533,28.1874618530273,0.811091959476471,0.0714285746216774,0.0,0.721335530281067,0.0,0.0,24.1284008026123,0.12332459539175,19.0,0.0,0.0,0.0,,2.0,0.863641321659088,0.0,135.6946
-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%2C1H3,11.0,297.079993247986,20.0,6.0,1.0,0.226943075656891,0.125900000333786,11.9985179901123,1.0,1.36301517486572,6.0,16.3718820861678,0.0,1.6217337846756,7.31985731272295,0.0,4.0,2.57488942146301,4.25,2.0,790.0,2.90368175506592,6.0,0.0,5.32192802429199,0.0,0.0158508103340864,1384.06005859375,0.0,0.12790310382843,13.183313369751,183.433364868164,100.0,0.0,-309.681243896484,2.32024598121643,11.8421955108643,2.09707522392273,6.0,0.5,109.001976013184,0.0,0.482744693756104,-25.9100475311279,9.0,1.41421353816986,0.25,0.0,-0.383199334144592,0.0,,5.39932775497437,401.985565185547,6.0,0.0,678.65185546875,2.0,0.0,1.0,23.6254463195801,0.0,1.0,0.0,0.0,14.5875759124756,28.0,0.144337564706802,9.54866027832031,6.0,16.3718814849854,0.170103460550308,1.34960997104645,0.371991187334061,7.0,0.0,8.61419105529785,7.31985712051392,0.22113448381424,21.0,6.65785646438599,4.25,0.285714285714286,0.0,0.0,2.0,0.0,5.59413719177246,107.385360717773,0.102372594177723,0.0,0.0,3.60843563079834,-181.293258666992,25.7773475646973,21.0,1.0,0.461986482143402,-15.1682319641113,0.0,37.2799415588379,2.58756160736084,26.4264812469482,1.48720228672028,3.22963523864746,39.1879425048828,0.0,5.72910070419312,6.92962694168091,39.9731712341309,38.8232688903809,0.0,7.15706396102905,3.6629,21.0,51.3306350708008,1466.45727539062,13.136905670166,0.0,100.0,1690.47534179688,0.0,1.0,2329.2109375,7.6764702796936,47.1046524047852,0.0,4.90407609939575,2287.609375,41.0,2.33999991416931,6.04389476776123,3.0,0.0,2197.52783203125,4.1069598197937,0.297450453042984,0.478223830461502,3.06139326095581,0.0,1.65096366405487,-0.144292622804642,0.800000011920929,1.8343311548233,0.0,546.595642089844,1.5,-0.0125471195206046,0.0,1.2023104429245,0.0031556102912873,0.0663170740008354,0.444444447755814,0.0,0.00793385040014982,218.552200317383,3.0,0.63822990655899,0.0,0.422804892063141,0.0,988.333068847656,8.0,0.0,49.5354919433594,2.53800010681152,0.0559016987681389,0.313336908817291,291.0,0.0635847300291061,-0.528990864753723,0.0,0.086346834897995,-0.0442589819431305,0.0,1.64893853664398,3.0,0.125015407800674,0.144337564706802,3.0,0.308925569057465,0.0,1.0,4.0,0.933682918548584,0.0,0.0589255653321743,6.0,0.0,0.686663091182709,0.144227162003517,1.15925848484039,0.0,1.0,0.0403564758598804,49.9543037414551,0.0,50.94,1.0,0.0,0.0,235.329956054688,397.295623779297,3.0,13.8307828903198,0.0,0.0,0.0,0.0,9.83856391906738,8.78538227081299,0.931535124778748,0.0,4.05879878997803,0.71075838804245,0.0559016987681389,0.0,82.8873977661133,0.128973498940468,5.0,2.0,0.0,0.0161374304443598,34.970157623291,1.0,0.823738873004913,3.0,79.9058
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,6.0,171.561995506287,12.0,0.0,1.0,0.435182571411133,2.56960010528564,11.9985313415527,0.0,1.25955617427826,3.0,10.0833333333333,0.0,1.60304808616638,3.39506172839506,0.0,0.0,1.46831023693085,2.49307479224377,3.0,189.0,1.72230970859528,6.0,0.0,4.58496236801147,0.0,6.60284423828125,493.019989013672,0.0,0.146868407726288,8.01139736175537,141.499038696289,60.0,1.5,-116.521812438965,14.9713554382324,9.93495178222656,2.72568082809448,6.0,0.0,32.2940483093262,0.0,2.63161587715149,-22.4836597442627,6.0,0.0,3.0,0.0,-0.358396351337433,1.0,20.2299995422363,5.27966690063477,238.451202392578,7.0,0.0,196.360107421875,1.0,0.0,3.0,11.0926885604858,0.0,1.0,0.0,0.0,9.35337162017822,16.0,0.0,5.40970230102539,1.0,10.0833330154419,0.0680413842201233,0.82426518201828,0.237825751304626,4.0,0.0,5.83056926727295,3.3950617313385,0.170103460550308,12.0,3.82292246818542,2.49307489395142,0.0833333333333333,0.0,0.0,1.0,0.0,2.33410310745239,53.7625923156738,0.102886565029621,0.0,0.0,1.8916779756546,-44.2724876403809,14.6316909790039,12.0,0.0,0.272395461797714,-8.5426721572876,0.0,20.4872226715088,1.13111865520477,14.2838296890259,0.416503101587296,2.9506402015686,22.5676593780518,0.0,2.99169087409973,5.28181600570679,23.4996452331543,48.2951164245605,0.0,3.91468596458435,3.3431,12.0,14.2355670928955,761.038146972656,8.31315803527832,0.0,60.0,853.201232910156,0.0,0.0,1161.56921386719,4.27858734130859,29.2503089904785,0.0,1.90531659126282,979.30615234375,25.0,2.33999991416931,4.32339096069336,1.0,0.0,595.306640625,2.11644005775452,0.0887349471449852,0.483654141426086,1.15395152568817,0.0,1.65096366405487,-0.0199520103633404,1.0,0.84147435426712,0.0,331.655120849609,1.31037068367004,-0.045547753572464,0.0,0.353064090013504,0.0203751716762781,0.127109050750732,0.5,0.0,0.00658525573089719,96.952163696289,0.0,0.15523587167263,0.0,0.503506600856781,0.0,312.881927490234,5.0,0.0,33.5763473510742,3.08400011062622,0.0,0.372414648532867,110.0,0.0240562614053488,-0.306676506996155,0.0,0.0500636547803879,-0.0591752789914608,0.0,1.98176753520966,3.0,0.26457804441452,0.288675129413605,1.0,0.599679350852966,0.0,0.0,1.0,0.872890949249268,0.0,0.144337564706802,1.0,0.0,0.627585351467133,0.24446576833725,0.516804814338684,0.0,1.0,0.0291951075196266,15.9876337051392,0.0,20.23,1.0,1.0,0.0,90.599594116211,74.6070709228516,3.0,4.21466970443726,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,1.56154644489288,0.0,1.31037068367004,3.67568922042847,0.25,0.0,55.1842002868652,0.292257726192474,5.0,0.0,0.0,0.0833333358168602,34.9693794250488,1.0,0.741685152053833,0.0,51.8168
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,6.0,208.127994537354,16.0,2.0,2.0,0.216043516993523,1.53540003299713,11.8900003433228,0.0,1.28084707260132,2.0,14.0625,0.0,0.505391359329224,7.35,2.0,4.0,0.676681220531464,4.0768,4.0,446.0,0.716039001941681,6.0,0.0,5.0,0.0,2.35745310783386,660.039978027344,,0.295095503330231,12.7901792526245,184.614974975586,72.0,0.111111111938953,-266.657196044922,1.13824474811554,9.432354927063,2.58189058303833,6.0,0.0,83.3466415405273,0.0,1.83659911155701,-27.8053359985352,9.0,0.0,0.0,,-0.313052445650101,0.0,52.5999984741211,4.7785701751709,350.149108886719,12.0,0.200000002980232,505.754119873047,,0.0,2.0,15.0716981887817,0.0,0.0,0.0,,11.9662551879883,22.0,0.0,7.70190715789795,6.0,14.0625,0.0833333358168602,0.934901773929596,0.299450755119324,5.0,0.0,6.14408445358276,7.34999990463257,0.096225045621395,16.0,4.8246955871582,4.07679986953735,0.375,,,0.0,0.0,3.94007611274719,98.7254638671875,0.0730952844023705,0.0,,2.69946551322937,-142.598693847656,21.0528984069824,16.0,0.0,0.376195251941681,-14.8692951202393,0.0,19.0978755950928,1.52689099311829,17.9925518035889,0.939217805862427,1.94548285007477,23.5414905548096,0.0,3.19577264785767,8.02524852752686,25.3209190368652,86.3693923950195,,4.3730788230896,2.04,16.0,26.6492881774902,771.171447753906,9.35660743713379,0.0,72.0,855.117126464844,0.0,0.0,1091.85131835938,5.13541078567505,33.6631011962891,0.0,3.83002877235413,1121.61254882812,30.0,2.33999991416931,2.98652410507202,0.0,0.0,968.364685058594,1.91775572299957,0.545748293399811,0.487955808639526,1.25680637359619,0.200000002980232,3.96540641784668,-0.363224506378174,0.800000011920929,0.739975929260254,1.26491105556488,448.394714355469,0.0,0.191436752676964,2.0,0.347360581159592,-0.029384208843112,0.161509335041046,0.444444447755814,0.0,-0.327122509479523,165.534133911133,0.0,0.168736919760704,0.0,0.416696012020111,0.0,772.411315917969,8.0,0.0,42.8770332336426,1.79200005531311,0.0,0.345226943492889,210.0,0.0277777779847383,-0.498644530773163,,0.0277777779847383,-0.0519955158233643,,0.743570029735565,2.0,0.203545659780502,0.0,4.0,0.248005643486977,0.0,0.0,4.0,0.838490664958954,0.0,0.0,6.0,,0.654773056507111,0.220590472221375,0.945751786231995,0.0,0.0,0.028183825314045,41.8204536437988,,52.6,0.0,0.0,,187.247177124023,270.459136962891,4.0,8.0598030090332,,0.0,0.0,,4.75757694244385,9.16719913482666,0.227670907974243,0.0,0.0,0.0768148377537727,0.0,0.0,61.0800018310547,0.0448895953595638,4.0,0.0,0.0,0.0,15.9979267120361,,0.728590309619904,0.0,58.355
-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%29,6.0,250.44399356842,14.0,1.0,0.0,0.252183794975281,1.46700000762939,11.9985437393188,0.0,1.37364995479584,2.0,12.0714285714286,0.0,1.16525530815125,5.18559556786704,1.0,2.0,1.13314759731293,3.59183673469388,1.0,318.0,1.51129293441772,6.0,0.0,4.80735492706299,0.0,2.15208911895752,179.059997558594,1.0,0.285535275936127,7.81698703765869,303.74658203125,66.0,0.0,-401.199127197266,3.22467660903931,9.85549354553223,0.0,6.0,0.0,27.4190998077393,0.0,0.0,-53.0747299194336,8.0,0.0,0.0,0.0,-0.333389431238174,0.0,46.5299987792969,3.7121114730835,119.699424743652,7.0,0.0,158.103210449219,3.0,0.0,0.0,14.6050586700439,0.0,0.0,0.0,0.0,10.7151784896851,18.0,0.0,6.50290775299072,3.0,12.0714282989502,0.0555555559694767,0.493804395198822,0.257984787225723,5.0,0.0,6.1345329284668,5.18559551239014,0.205950379371643,14.0,4.30905485153198,3.59183669090271,0.214285714285714,0.0,0.0,3.0,0.0,2.90312910079956,128.620269775391,0.0631706789135933,0.0,0.0,2.36031723022461,-169.886169433594,9.60003471374512,14.0,0.0,0.379868626594543,-22.4742813110352,0.0,39.4616661071777,1.38072717189789,21.1835803985596,0.611921787261963,2.33358860015869,33.1453514099121,0.0,2.55570721626282,5.3065185546875,42.568286895752,132.086318969727,0.0,3.85326457023621,1.7755,14.0,32.4479637145996,836.866333007812,9.02719783782959,0.0,66.0,937.42529296875,0.0,0.0,1227.66320800781,4.62962436676025,26.3599643707275,1.0,2.01666378974915,1117.76635742188,19.0,1.67999994754791,3.60075283050537,1.0,0.0,712.489624023438,2.34347581863403,0.462374329566956,0.555264055728912,1.34579718112946,0.5,3.87917613983154,-0.165841609239578,1.0,0.911625981330872,0.666666686534882,291.359680175781,0.0,-0.205116018652916,1.0,0.406637728214264,0.18231463432312,0.311931908130646,0.5,0.0,-0.00785452965646982,-184.047149658203,0.0,0.13314488530159,0.0,0.438517242670059,0.0,559.302368164062,7.0,0.0,67.6797866821289,2.16899991035461,0.0,0.717320680618286,168.0,0.020833333954215,-0.94746232032776,0.0,0.0793735086917877,-0.125340014696121,0.0,1.28202176094055,4.0,0.216135889291763,0.0,2.0,0.284517794847488,0.0,0.0,3.0,0.688068091869354,0.0,0.0,3.0,1.0,0.282679319381714,0.259133398532867,0.373372763395309,0.0,0.0,0.0344909615814686,14.317684173584,0.0,49.36,1.0,0.0,0.0,50.6862411499023,66.9481658935547,2.0,6.18445348739624,0.0,0.0,0.0,0.0,0.908560276031494,7.42111539840698,0.614465534687042,0.0,0.0,3.05193471908569,0.0,0.0,57.8325004577637,0.145718693733215,6.0,0.0,0.0,0.0,34.9710578918457,1.0,0.782510221004486,0.0,52.6605
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,109.5149974823,7.0,2.0,0.0,0.584441304206848,-0.369500011205673,11.9985771179199,0.0,1.54944539070129,2.0,7.0,0.0,1.06066012382507,2.34375,0.0,0.0,1.55622899532318,6.0,2.0,46.0,0.400891870260239,0.0,0.0,3.80735492706299,0.0,0.136530250310898,319.019989013672,0.0,0.104480937123299,8.25307655334473,96.7329788208008,28.0,1.5,-57.8262825012207,1.65246880054474,8.78575325012207,2.44948983192444,0.0,0.0,30.4498615264893,0.0,0.0,-14.0229969024658,4.0,0.0,0.0,0.0,-0.349392712116241,0.0,0.0,5.4026575088501,276.364044189453,0.0,0.0,165.208450317383,1.0,0.0,3.0,10.3794937133789,0.0,0.0,0.0,0.0,5.91421365737915,4.0,0.0,3.06066012382507,2.0,7.0,0.0,0.864034354686737,0.172239571809769,7.0,0.0,3.31066012382507,2.34375,0.0,6.0,1.0,6.0,0.333333333333333,0.0,0.0,1.0,0.0,0.75,36.0907859802246,0.10469239205122,0.0,0.0,0.0,-21.5748138427734,17.2716903686523,6.0,0.0,0.401517361402512,-5.23193836212158,0.0,15.0727415084839,0.0,8.6164779663086,0.0,0.75,10.1179227828979,0.0,1.0,5.96753597259521,6.44227266311646,2.82743334770203,1.0,0.25,0.9314,6.0,8.85521221160889,346.570983886719,6.25521373748779,0.0,28.0,337.362945556641,0.0,0.0,381.983642578125,3.92310404777527,20.7483081817627,0.0,1.42150628566742,188.636016845703,20.0,1.78999996185303,4.54182052612305,0.0,0.0,102.967315673828,1.46155202388763,0.164992839097977,0.591772377490997,1.20267558097839,0.0,0.0,-0.106648869812489,1.0,0.0,0.0,370.269592285156,0.0,-0.0220172274857759,0.0,0.0,0.0825010687112808,0.00757827935740352,0.5,0.0,-0.0363313965499401,179.631057739258,0.0,0.0,0.0,0.556155681610107,0.0,223.034729003906,3.0,0.0,24.4024906158447,0.637000024318695,0.0,0.259270310401917,38.0,0.0,-0.154989928007126,0.0,0.0,-0.0375853888690472,0.0,1.56066012382507,0.0,0.10148011893034,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.992421746253967,1.0,0.0,2.0,0.0,0.740729689598083,0.292301028966904,0.442802906036377,0.0,0.0,0.0278198234736919,14.8672761917114,0.0,0.0,0.0,0.0,0.0,103.110595703125,61.6387786865234,0.0,3.87255811691284,0.0,0.0,0.0,0.0,1.0,0.0,2.20710682868958,0.0,0.0,0.0574454292654991,0.5,0.0,32.1301002502441,0.0,0.0,0.0,0.0,0.0,34.9693794250488,0.0,0.66730785369873,0.0,33.6194
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,6.0,191.548995018005,13.0,0.0,0.0,0.273010402917862,0.825600028038025,11.9886016845703,0.0,1.42160534858704,3.0,11.0769230769231,0.0,0.550152063369751,5.0242214532872,1.0,2.0,0.541674971580505,3.7037037037037,1.0,262.0,0.525110840797424,6.0,0.0,4.70043992996216,0.0,0.681615352630615,328.040008544922,1.0,0.359264522790909,9.05056571960449,218.933364868164,60.0,0.0,-266.375061035156,1.72605586051941,8.65615940093994,0.854574024677277,6.0,0.0,39.0154571533203,0.0,1.70914804935455,-34.2573738098145,7.0,0.0,0.0,0.0,-0.33412167429924,0.0,46.5299987792969,3.92936563491821,203.184722900391,7.0,0.0,247.213775634766,1.0,0.0,1.0,14.5742378234863,0.0,0.0,0.0,0.0,9.8449354171753,15.0,0.0,6.09222412109375,3.0,11.0769233703613,0.0833333358168602,1.0636088848114,0.181087762117386,6.0,0.0,5.59480619430542,5.02422142028809,0.142258897423744,13.0,3.88818764686584,3.70370364189148,0.230769230769231,0.0,0.0,1.0,0.0,2.57175087928772,92.4157409667969,0.117518499493599,0.0,0.0,1.87254202365875,-112.441734313965,13.1328630447388,13.0,0.0,0.36310401558876,-14.4606580734253,0.0,23.0361614227295,1.10182154178619,16.2801055908203,0.553838074207306,1.92735350131989,23.6704959869385,1.0,1.82243645191193,6.34801006317139,21.7807807922363,101.539909362793,0.0,2.34208154678345,0.857199999999999,13.0,16.8799991607666,634.539489746094,7.78435516357422,0.0,60.0,691.6591796875,0.0,0.0,857.682006835938,4.12189674377441,26.4271373748779,1.0,1.6389467716217,733.721923828125,22.0,2.00999999046326,2.99212765693665,1.0,0.0,524.53466796875,1.6918066740036,0.38379779458046,0.618890106678009,0.975118100643158,0.5,2.40685200691223,-0.153553768992424,0.75,0.564120888710022,0.666666686534882,320.578186035156,0.0,-0.150664940476418,1.0,0.28332856297493,0.123567394912243,0.240548580884933,0.428571432828903,0.0,0.0386367365717888,-15.7486400604248,0.0,0.0945765152573586,0.0,0.439611256122589,0.0,513.588806152344,6.0,0.0,48.8316116333008,1.54100000858307,0.0,0.51865428686142,144.0,0.0277777779847383,-0.631043910980225,0.0,0.0428372696042061,-0.0811558961868286,0.0,1.0618349313736,2.0,0.236988395452499,0.0,2.0,0.235702261328697,0.0,0.0,3.0,0.759451448917389,0.0,0.0,3.0,1.0,0.481345683336258,0.276045292615891,0.585650742053986,0.0,0.0,0.0345264449715614,18.8990497589111,0.0,49.36,1.0,0.0,0.0,85.767951965332,104.353408813477,4.0,6.15204954147339,0.0,0.0,0.0,0.0,3.53277564048767,6.28519821166992,0.427579373121262,0.0,0.0,0.491895735263824,0.0,0.0,53.0596008300781,0.0215165745466948,6.0,0.0,0.0,0.0,34.9688529968262,1.0,0.735978245735168,1.0,47.2355
-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%29,6.0,206.135994911194,16.0,1.0,1.0,0.240300014615059,1.31060004234314,11.996711730957,1.0,1.56163215637207,0.0,12.4567474048443,0.0,1.08976674079895,4.704,0.0,2.0,1.63325119018555,2.83111111111111,2.0,425.0,1.84952402114868,6.0,0.0,5.0,0.0,1.71767234802246,784.039978027344,,0.283414870500565,9.99067115783691,131.252883911133,84.0,0.595275402069092,-183.823028564453,1.47134637832642,9.2446813583374,2.70229744911194,6.0,0.0,63.5532569885254,0.0,3.10280632972717,-23.9965782165527,8.0,0.0,1.56827390193939,,-0.357960015535355,0.0,51.0499992370605,4.74211311340332,324.746429443359,11.0,0.333333343267441,454.815704345703,,0.0,3.0,19.1103744506836,0.0,1.0,0.0,,11.7591485977173,22.0,0.0833333358168602,7.51596832275391,2.0,12.4567470550537,0.341746121644974,1.41740894317627,0.317380607128143,5.0,0.0,7.43650150299072,4.7039999961853,0.58547580242157,17.0,5.36593198776245,2.83111119270325,0.117647058823529,,0.0,0.0,0.0,4.44936418533325,59.8512229919434,0.141873240470886,0.0,,3.6977527141571,-83.8231735229492,21.5501041412354,17.0,0.0,0.479872852563858,-10.9424228668213,0.0,18.6833953857422,2.29166650772095,18.9928302764893,1.52478992938995,2.73729491233826,29.2060451507568,0.0,4.53355503082275,5.40241718292236,25.2652988433838,102.428276062012,,6.39498090744019,2.3227,17.0,21.6570148468018,902.191467285156,9.65008163452148,0.0,84.0,1052.16345214844,0.0,1.0,1517.44091796875,5.16204738616943,34.6278953552246,0.0,3.17084527015686,1305.22058105469,31.0,2.33999991416931,4.39117097854614,1.0,0.0,1047.15185546875,2.44751119613647,0.422109037637711,0.656403005123138,1.81172013282776,0.0,3.14734530448914,-0.309886932373047,1.0,1.22671377658844,0.63245552778244,353.571044921875,1.43721640110016,0.124199606478214,1.0,0.60541707277298,0.0409429334104061,0.224623754620552,0.5,0.0,-0.165384143590927,193.493560791016,0.0,0.323538035154343,0.0,0.425356298685074,0.0,638.638732910156,7.0,0.0,43.1069526672363,2.06800007820129,0.0360843911767006,0.287835687398911,208.0,0.135100573301315,-0.403121292591095,,0.190714806318283,-0.0526241548359394,,1.96519804000854,3.0,0.202323764562607,0.25,4.0,0.136082768440247,0.0,1.0,4.0,0.775376260280609,0.0,0.0,2.0,,0.712164282798767,0.155559614300728,0.997404396533966,0.0,1.0,0.0419087782502174,29.2820472717285,,51.05,1.0,0.0,,148.08415222168,207.395660400391,3.0,8.71431732177734,,1.0,0.0,,3.14734530448914,6.85405731201172,1.09919619560242,0.0,1.51967132091522,0.90988177061081,0.144337564706802,0.0,63.7770004272461,0.0328614637255669,5.0,0.0,0.0,0.0,15.9983062744141,,0.624947071075439,1.0,61.4688
-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%2C1-2H3,12.0,222.181994438171,18.0,0.0,2.0,0.231572359800339,1.84070003032684,11.8500003814697,1.0,1.40282487869263,2.0,14.409972299169,0.0,1.02157700061798,6.9632,1.0,2.0,1.30304384231567,3.75,0.0,575.0,1.68163049221039,12.0,0.0,5.16992521286011,0.0,3.38817644119263,990.02001953125,1.0,0.214124411344528,12.2269201278687,200.030288696289,88.0,0.5,-241.233200073242,5.01873254776001,11.5166311264038,3.47665739059448,12.0,0.0,107.358428955078,0.0,2.55577230453491,-16.7224960327148,8.0,0.0,0.0,0.0,-0.279361307621002,0.0,20.3099994659424,5.60958337783813,345.269287109375,6.0,0.0,416.389007568359,0.0,0.0,2.0,19.0578136444092,0.0,0.0,0.0,0.0,12.9578189849854,26.0,0.0,8.69837760925293,4.0,14.4099721908569,0.20412415266037,1.83177411556244,0.393981158733368,6.0,0.0,7.4766640663147,6.96320009231567,0.117851130664349,19.0,6.04701137542725,3.75,0.210526315789474,0.0,0.0,0.0,0.0,4.72607946395874,109.07642364502,0.14981484413147,0.0,0.0,3.88240218162537,-131.544357299805,21.522518157959,19.0,1.0,0.571580469608307,-9.11876964569092,0.0,19.1344566345215,2.071697473526,19.8306484222412,1.43432748317719,2.47874140739441,26.0517425537109,1.0,3.66945195198059,5.57797002792358,27.660737991333,29.6100425720215,0.0,5.67989349365234,2.9067,19.0,27.9931087493896,1192.95935058594,10.7063150405884,0.0,88.0,1365.228515625,0.0,0.0,1817.49609375,6.00955057144165,41.3974800109863,0.0,4.81717586517334,1875.41162109375,35.0,3.0,4.48704481124878,0.0,0.0,1727.71813964844,2.95353531837463,0.207722350955009,0.423344761133194,2.02678084373474,0.0,4.24264049530029,-0.12873138487339,1.0,1.42042076587677,0.0,515.689514160156,0.0,0.0487277060747147,1.0,0.662008166313171,-0.024456487968564,0.0543005056679249,0.5,0.0,0.00293182791210711,145.238998413086,0.0,0.376480937004089,0.0,0.407899677753448,0.0,657.622192382812,7.0,0.0,35.7803077697754,2.65599989891052,0.0,0.366826415061951,231.0,0.0641500279307365,-0.442386567592621,0.0,0.0370370373129845,-0.030666621401906,0.0,0.970227897167206,2.0,0.17748561501503,0.0,2.0,0.367711216211319,0.0,0.0,2.0,0.945699512958527,0.0,0.0,4.0,0.0,0.633173584938049,0.0921530053019524,0.763596832752228,0.0,0.0,0.034949254244566,45.91162109375,0.0,20.31,0.0,0.0,0.0,188.275192260742,227.056747436523,10.0,10.3922176361084,0.0,0.0,0.0,0.0,13.9952611923218,14.2708406448364,0.540930271148682,0.0,0.0,0.535841584205627,0.0,0.0,81.9279022216797,0.113993309438229,10.0,0.0,0.0,0.0,15.9949188232422,0.0,0.681207716464996,0.0,73.421
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,6.0,122.105997085571,10.0,1.0,1.0,0.443858057260513,0.521200001239777,11.8500003814697,0.0,1.40159749984741,3.0,8.1,0.0,0.321975260972977,4.0,0.0,1.0,0.439826399087906,3.11111111111111,1.0,126.0,0.377862244844437,6.0,0.0,4.32192802429199,0.0,0.271649450063705,439.010009765625,0.0,0.0901185944676399,7.96642971038818,81.2176666259766,44.0,0.0,-59.8702926635742,6.88931226730347,8.71650695800781,1.46086823940277,6.0,0.0,27.5116672515869,1.0,1.15470051765442,-8.89732933044434,6.0,0.0,0.0,0.0,-0.327222406864166,0.0,26.0200004577637,5.5550389289856,272.720611572266,6.0,0.0,201.038314819336,0.0,0.0,1.0,14.9770002365112,0.0,0.0,0.0,0.0,7.39734125137329,9.0,0.0,4.7876935005188,2.0,8.10000038146973,0.102062076330185,0.710642039775848,0.181813657283783,4.0,0.0,4.13358497619629,4.0,0.0721687823534012,10.0,2.5294828414917,3.11111116409302,0.2,0.0,0.0,0.0,0.0,2.08950853347778,28.7460403442383,0.0892045870423317,0.0,0.0,1.45456779003143,-21.1903877258301,13.5516910552979,10.0,0.0,0.393877029418945,-3.14910531044006,0.0,10.3599882125854,0.595522046089172,10.1661853790283,0.319035589694977,0.642228543758392,12.3323707580566,1.0,1.04188847541809,5.80738162994385,9.16618537902832,15.5214309692383,0.0,1.09341299533844,0.8595,10.0,7.33237028121948,518.048767089844,6.24855852127075,0.0,44.0,547.326354980469,0.0,0.0,637.277465820312,3.58316898345947,25.6083087921143,0.0,1.44840562343597,488.340484619141,23.0,2.33999991416931,2.66700649261475,1.0,0.0,331.228759765625,1.40050220489502,0.0299612805247307,0.537752628326416,0.985878348350525,0.0,0.5,-0.00714539038017392,1.0,0.564235091209412,0.0,338.416839599609,0.0,-0.0102679599076509,0.0,0.214650183916092,0.0014676081482321,0.0438534989953041,0.5,0.0,0.000889695598743856,191.502944946289,0.0,0.097739204764366,0.0,0.469967782497406,0.0,260.908599853516,5.0,0.0,23.8743305206299,1.56599998474121,0.0,0.229468435049057,92.0,0.0320750139653683,-0.169154614210129,0.0,0.0226804614067078,-0.0251380819827318,0.0,0.61237245798111,1.0,0.160715565085411,0.0,0.0,0.0,0.0,0.0,0.0,0.956146478652954,0.0,0.0,2.0,0.0,0.770531535148621,0.29673632979393,0.56800389289856,0.0,1.0,0.0423152893781662,13.5677127838135,0.0,27.64,0.0,0.0,0.0,96.5262603759766,71.1551513671875,5.0,5.30093383789062,0.0,0.0,0.0,0.0,7.73231601715088,5.63817358016968,0.353553384542465,0.0,0.0,3.74023604393005,0.0,0.0,48.119800567627,0.0,5.0,0.0,0.0,0.0,14.0030784606934,0.0,0.765105187892914,2.0,44.6301
-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%2C1-8H3,0.0,404.338989257812,33.0,3.0,6.0,0.158144548535347,7.00880002975464,11.8900003433228,0.0,1.35441744327545,17.0,31.030303030303,0.0,2.71184825897217,16.6316928069227,1.0,2.0,3.53364133834839,13.0375735626981,7.0,4618.0,3.44261074066162,0.0,0.0,6.04439401626587,0.0,49.1232757568359,4569.02001953125,1.0,0.288710474967957,21.4402275085449,236.249969482422,152.0,2.87451529502869,-471.144805908203,3.06707215309143,11.4060335159302,16.7392387390137,0.0,0.0,429.423614501953,0.0,8.3827018737793,-27.6246452331543,22.0,0.0,1.49277532100677,0.0,-0.315497189760208,0.0,26.2999992370605,4.48968553543091,616.891174316406,21.0,0.0,1230.24389648438,0.0,0.0,8.0,24.7417945861816,0.0,1.0,0.0,0.0,24.8551597595215,44.0,0.0,15.5625867843628,10.0,31.0303039550781,0.0589255653321743,3.47473502159119,0.332140445709229,24.0,0.0,13.8665323257446,16.6316928863525,0.218443363904953,33.0,10.1511459350586,13.0375738143921,0.303030303030303,0.0,0.0,0.0,0.0,6.88434457778931,201.554565429688,0.162066146731377,0.0,0.0,4.19538545608521,-401.953002929688,48.7886924743652,33.0,0.0,0.541743397712708,-23.5677223205566,0.0,34.5489387512207,3.26522040367126,33.9962768554688,1.74521541595459,4.92043304443359,44.4386520385742,0.0,6.3897385597229,10.8443250656128,45.6604614257812,75.8932952880859,0.0,6.55721378326416,8.696,33.0,38.6641845703125,2321.62646484375,21.8660202026367,0.0,152.0,2520.07885742188,0.0,0.0,3157.11083984375,11.7496709823608,84.169303894043,0.0,7.12116670608521,3101.64038085938,75.0,4.65000009536743,9.44122123718262,0.0,0.0,2660.9443359375,5.81564903259277,0.286501944065094,0.423373430967331,3.73140048980713,0.0,3.01175236701965,-0.205071851611137,1.0,1.98293280601501,0.5,777.247863769531,1.18259084224701,0.116259053349495,7.0,1.41013729572296,-0.0611844472587109,0.0889574885368347,0.5,0.0,0.00548312906175852,380.641204833984,4.0,0.529545068740845,0.0,0.389300644397736,0.0,1701.388671875,21.0,0.0,52.3664398193359,9.92399978637695,0.0,0.276917785406113,1141.0,0.0441941730678082,-0.552247166633606,0.0,0.158098042011261,-0.0323799252510071,0.0,2.74146008491516,0.0,0.144716680049896,0.20412415266037,2.0,0.534517824649811,12.0,0.0,2.0,0.911042511463165,0.0,0.0833333358168602,10.0,1.0,0.723082184791565,0.129345059394836,1.44201683998108,1.0,0.0,0.0290008224546909,139.649566650391,0.0,26.3,0.0,1.0,0.0,526.295227050781,1049.57165527344,0.0,21.1082439422607,0.0,0.0,0.0,0.0,19.1707859039307,18.6885356903076,1.89205646514893,0.0,2.57501292228699,0.95574027299881,0.176776692271233,0.0,151.312805175781,0.249318152666092,12.0,0.0,0.0,0.0510310381650925,15.9959306716919,0.0,0.676844000816345,3.0,143.936
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.0,178.14799785614,12.0,0.0,1.0,0.3162781894207,-0.391999989748001,11.8500003814697,0.0,1.26548099517822,0.0,8.59171597633136,0.0,1.03281950950623,2.75,1.0,4.0,1.45228886604309,1.33136094674556,0.0,170.0,1.43801152706146,6.0,0.0,4.58496236801147,0.0,0.153663992881775,192.050003051758,2.0,0.285629063844681,6.61931705474854,209.633483886719,66.0,0.0,-227.79817199707,11.7994890213013,11.0832548141479,0.0,6.0,0.0,19.8688945770264,0.0,0.0,-37.7556037902832,5.0,0.0,0.0,0.0,-0.343721181154251,0.0,71.620002746582,5.6937141418457,158.021713256836,12.0,0.0,171.714263916016,0.0,0.0,0.0,17.7708950042725,0.0,0.0,0.0,0.0,8.76758480072021,18.0,0.0680413842201233,5.61099052429199,0.0,8.59171581268311,0.383682519197464,0.182308554649353,0.428740590810776,0.0,0.0,5.72479391098022,2.75,0.684640526771545,13.0,4.40215826034546,1.33136093616486,0.0,0.0,0.0,0.0,0.0,3.94350004196167,77.0728378295898,0.0275418981909752,0.0,0.0,2.81080460548401,-83.7511825561523,13.262035369873,13.0,0.0,0.117647103965282,-13.8810434341431,0.0,20.8111476898193,1.36740863323212,22.3943252563477,0.844240128993988,2.80213809013367,28.7728691101074,0.0,4.93283939361572,3.59903860092163,26.8850765228271,71.5217437744141,0.0,6.51542568206787,1.2099,13.0,17.5436458587646,851.110656738281,6.38743495941162,0.0,66.0,1011.07263183594,0.0,1.0,1511.94177246094,4.05389451980591,22.059965133667,0.0,2.83796977996826,1207.29064941406,17.0,1.67999994754791,3.26986527442932,1.0,0.0,650.422912597656,2.35721158981323,0.272041648626328,0.59532105922699,1.71350407600403,0.94494080543518,2.38110160827637,-0.165845021605492,0.666666686534882,0.994844377040863,0.0,296.133453369141,0.0,0.149628207087517,1.0,0.430215120315552,-0.182315424084663,0.194534838199615,0.400000005960464,0.0,0.0627093464136124,-51.6117630004883,0.0,0.219275966286659,0.0,0.55251282453537,0.0,399.512451171875,4.0,0.0,55.526496887207,-0.0860000029206276,0.048472922295332,0.5701904296875,105.0,0.145005211234093,-0.619597315788269,0.0,0.182958841323853,-0.102692969143391,0.0,1.54011297225952,2.0,0.262807488441467,0.20412415266037,4.0,0.428855359554291,0.0,1.0,4.0,0.805465161800385,0.0,0.0833333358168602,0.0,0.0,0.4298095703125,0.157788142561913,0.467052459716797,0.0,1.0,0.0483357645571232,11.3874855041504,1.0,75.11,1.0,0.0,0.0,58.0975074768066,63.1316413879395,4.0,6.53356218338013,0.0,1.0,2.0,0.0,3.96540641784668,5.55315780639648,0.542526960372925,0.0,0.0,0.369884043931961,0.0323152802884579,0.0,45.9813995361328,0.11712346971035,5.0,0.0,0.0,0.00932861771434546,31.9720706939697,1.0,0.659144639968872,0.0,40.029
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,6.0,214.99099445343,13.0,0.0,1.0,0.274989813566208,1.20679998397827,11.9962921142578,0.0,1.30219960212708,0.0,11.0769230769231,0.0,0.953509449958801,4.48148148148148,1.0,2.0,1.27276432514191,2.26843100189036,0.0,226.0,1.48338282108307,6.0,0.0,4.70043992996216,0.0,1.4563661813736,205.050003051758,1.0,0.314170777797699,7.19337558746338,232.980102539062,62.0,0.0,-292.912872314453,2.67050671577454,9.91376113891602,0.447213590145111,6.0,0.0,26.7177696228027,0.0,1.61098504066467,-42.1856842041016,5.0,0.0,0.0,0.0,-0.346962630748749,0.0,46.5299987792969,4.54649305343628,185.85871887207,10.0,0.0,233.669799804688,2.0,0.0,1.0,15.1928234100342,0.0,0.0,0.0,0.0,10.0080718994141,20.0,0.0,6.07458591461182,2.0,11.0769233703613,0.0555555559694767,0.473651200532913,0.404986292123795,2.0,0.0,5.42538833618164,4.48148155212402,0.182469829916954,13.0,4.2009105682373,2.26843094825745,0.153846153846154,0.0,0.0,2.0,0.0,3.55964088439941,97.5811080932617,0.0658454746007919,0.0,0.0,2.40202164649963,-122.683288574219,10.2732419967651,13.0,0.0,0.291861206293106,-17.669002532959,0.0,30.7489147186279,0.84684157371521,18.2318420410156,0.480059146881104,2.37329196929932,27.9097862243652,0.0,4.11451005935669,3.80650591850281,35.0153160095215,107.777755737305,0.0,5.51226091384888,1.3655,13.0,37.8123054504395,765.266784667969,8.18619728088379,0.0,62.0,872.808410644531,0.0,0.0,1178.14831542969,4.08468055725098,24.8467578887939,1.0,2.91321849822998,1164.56408691406,19.0,1.78999996185303,3.05700969696045,1.0,0.0,794.781677246094,2.08938550949097,0.414149522781372,0.50636613368988,1.39634561538696,0.5,6.08364343643188,-0.179846987128258,0.666666686534882,0.856650769710541,0.5,311.061065673828,0.0,0.0126771638169885,1.0,0.244910433888435,-0.167819365859032,0.257325112819672,0.400000005960464,0.0,0.161904260516167,-47.1213874816895,0.0,0.100036710500717,0.0,0.503972232341766,0.0,526.582702636719,4.0,0.0,57.3785095214844,1.74300003051758,0.0,0.556252419948578,107.0,0.020833333954215,-0.699345111846924,0.0,0.0661673992872238,-0.100720569491386,0.0,1.05193173885345,4.0,0.234850436449051,0.0,2.0,0.331264495849609,0.0,0.0,3.0,0.742674887180328,0.0,0.0,2.0,1.0,0.443747580051422,0.14687617123127,0.557899057865143,0.0,0.0,0.0362736769020557,14.2719888687134,0.0,49.36,1.0,0.0,0.0,77.844841003418,97.8699798583984,2.0,6.36334419250488,0.0,0.0,0.0,0.0,1.0,4.74510288238525,0.486501425504684,0.0,0.0,0.443143755197525,0.0,0.0,53.0308990478516,0.0984921529889107,5.0,0.0,0.0,0.0,34.9698524475098,1.0,0.77512526512146,0.0,48.031
-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%2C1-2H3,0.0,298.257994651794,22.0,9.0,1.0,0.192325428128242,-0.866299986839294,11.9985370635986,2.0,1.5616409778595,4.0,18.3402646502836,0.0,1.58955371379852,9.33333333333333,0.0,2.0,2.61138033866882,4.99671268902038,5.0,1086.0,3.32676243782043,0.0,0.0,5.45943164825439,0.0,0.750475704669952,2038.05004882812,2.0,0.168947696685791,17.0114765167236,146.246429443359,106.0,0.142857149243355,-225.934707641602,2.15802073478699,10.9640026092529,3.05166077613831,0.0,0.0,152.699493408203,0.0,2.15865564346313,-31.4097785949707,12.0,0.0,0.0,0.0,-0.297542214393616,0.0,,4.9214653968811,448.381652832031,8.0,0.0,692.700500488281,0.0,0.0,2.0,15.7768354415894,0.0,0.0,0.0,0.0,15.9493827819824,33.0,0.0,10.66823387146,6.0,18.3402652740479,0.157617628574371,1.95862054824829,0.17465752363205,8.0,0.0,8.8524751663208,9.33333301544189,0.234186708927155,23.0,7.11196231842041,4.99671268463135,0.260869565217391,0.0,0.0,0.0,0.0,6.21246337890625,86.9622344970703,0.115135245025158,0.0,0.0,4.68354272842407,-134.347122192383,34.9685897827148,23.0,0.0,0.480304330587387,-18.6771373748779,0.0,30.8111476898193,3.1129903793335,28.0554981231689,2.0134174823761,2.68069767951965,35.8306770324707,2.0,4.97807788848877,12.0816736221313,39.6610488891602,75.6113891601562,0.0,6.81432247161865,3.2731,23.0,42.7083549499512,1601.94946289062,14.4681510925293,0.0,106.0,1829.66186523438,0.0,1.0,2444.97412109375,9.57429885864258,54.3294105529785,0.0,2.97118258476257,2567.93286132812,49.0,2.77999997138977,7.28036165237427,1.0,0.0,2340.74169921875,5.69771766662598,0.385847330093384,0.577709317207336,4.63077735900879,0.25,7.13593721389771,-0.0798235014081001,1.0,3.5913724899292,0.400000005960464,519.016723632812,0.0,-0.050405390560627,4.0,1.98993325233459,-0.134456500411034,0.127157434821129,0.5,0.0,-0.0170368682593107,302.135223388672,4.0,1.34679663181305,0.0,0.503627300262451,0.0,918.63525390625,11.0,0.0,47.1866149902344,3.97699999809265,0.0,0.245946049690247,403.0,0.212861090898514,-0.37995970249176,0.0,0.170400381088257,-0.0528225637972355,0.0,1.08251559734344,0.0,0.108553983271122,0.0,5.0,0.296023726463318,0.0,0.0,5.0,0.87284255027771,0.0,0.0,6.0,1.0,0.754053950309753,0.282655417919159,1.1649307012558,0.0,1.0,0.0265322737395763,65.3796920776367,0.0,80.7,1.0,0.0,1.0,266.620330810547,411.899169921875,0.0,9.38134956359863,0.0,0.0,0.0,0.0,8.3165111541748,16.4871616363525,0.628559231758118,0.0,0.0,0.327732145786285,0.0,0.0,86.5752029418945,0.141514807939529,3.0,1.0,0.0,0.0,31.9725723266602,0.0,0.747515738010406,6.0,89.4827
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,6.0,108.055997848511,8.0,0.0,0.0,0.363418102264404,0.0912000015377998,11.9989995956421,0.0,1.31542420387268,0.0,6.125,0.0,0.118306443095207,2.52,2.0,2.0,0.088967464864254,1.8,0.0,62.0,0.0860826075077057,6.0,0.0,4.0,0.0,0.00831743981689215,88.0400009155273,0.0,0.187503814697266,4.79052114486694,168.543472290039,36.0,0.0,-159.280990600586,12.8647203445435,6.34719038009644,0.0,6.0,1.0,9.54590034484863,0.0,0.0,-36.7469749450684,5.0,0.0,0.0,0.0,-0.344446092844009,2.0,,4.37246894836426,144.780456542969,8.0,0.0,136.82389831543,0.0,0.0,0.0,22.7768363952637,0.0,0.0,0.0,0.0,5.98312759399414,7.0,0.0,3.78769373893738,0.0,6.125,0.0833333358168602,7.09182579328171e-09,0.293152868747711,0.0,0.0,3.3650438785553,2.51999998092651,0.16666667163372,8.0,2.30453038215637,1.79999995231628,0.0,0.0,0.0,0.0,0.0,1.4267463684082,52.8087043762207,1.48038714620213e-09,0.0,0.0,1.30473780632019,-49.9065475463867,5.69282817840576,8.0,0.0,0.274444580078125,-11.5137071609497,2.0,10.2689142227173,0.333333343267441,9.35654258728027,0.0,0.81649661064148,12.4358568191528,0.0,0.760079681873322,3.38616585731506,9.10348606109619,152.741271972656,0.0,1.13807117938995,-0.1122,8.0,2.66418385505676,256.398010253906,3.94355487823486,0.0,36.0,272.112457275391,0.0,1.0,321.285400390625,2.00511074066162,13.5111722946167,0.0,1.4043550491333,212.157257080078,12.0,1.46000003814697,1.24973106384277,2.0,0.0,53.5209732055664,0.6363884806633,0.198094815015793,0.506674468517303,0.31819424033165,0.200000002980232,0.333333343267441,-0.0912953838706017,0.666666686534882,0.185819894075394,0.0,160.582672119141,0.0,-0.0210751444101334,0.0,0.0298142395913601,0.0631899237632751,0.487486749887466,0.400000005960464,0.0,-0.0779722630977631,-23.7630157470703,0.0,0.0,0.0,0.534305214881897,0.0,296.104888916016,4.0,0.0,59.523811340332,0.88400000333786,0.0,0.537920832633972,58.0,0.0166666675359011,-0.508358836174011,0.0,0.01490711979568,-0.117281094193459,0.0,0.577350258827209,2.0,0.232274770736694,0.0,4.0,0.0,0.0,0.0,4.0,0.512513279914856,0.0,0.0,0.0,0.0,0.462079167366028,0.280135333538055,0.436685115098953,0.0,2.0,0.0726942121982574,4.75537919998169,0.0,66.24,2.0,0.0,0.0,45.3631858825684,42.8702049255371,2.0,7.13652801513672,0.0,0.0,0.0,0.0,1.0,2.82842707633972,0.115470051765442,0.0,0.0,9.5008897781372,0.0,0.0,27.1212005615234,0.0,2.0,0.0,0.0,0.0,15.9959192276001,2.0,0.529770731925964,0.0,25.3616
-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%2C1-4H3,6.0,198.159995079041,16.0,1.0,3.0,0.380395710468292,1.28649997711182,,0.0,1.12657070159912,2.0,12.4567474048443,0.0,1.29027354717255,4.704,0.0,1.0,2.10364699363708,2.83111111111111,5.0,425.0,2.38561940193176,6.0,0.0,5.0,0.0,1.65508222579956,985.02001953125,0.0,,14.3892202377319,115.769309997559,84.0,1.17047572135925,-105.20401763916,4.13829708099365,,5.01582050323486,6.0,0.0,72.3785171508789,0.0,4.5214262008667,-9.08004856109619,9.0,0.0,1.80720400810242,0.0,,0.0,,,402.704925537109,11.0,0.0,365.953430175781,0.0,0.0,4.0,15.0898504257202,0.0,0.0,0.0,0.0,11.7591485977173,24.0,0.0,7.51596832275391,2.0,12.4567470550537,0.116153903305531,0.7037712931633,0.177114427089691,3.0,0.0,7.44143295288086,4.7039999961853,0.347887694835663,17.0,5.27386426925659,2.83111119270325,0.117647058823529,0.0,0.0,0.0,0.0,4.79595565795898,60.0234031677246,0.0489096194505692,0.0,0.0,3.64696288108826,-54.5455741882324,22.9137268066406,17.0,0.0,0.26166445016861,-4.70777130126953,0.0,17.1344566345215,2.4912314414978,17.9965553283691,1.68680465221405,2.73131132125854,26.8272018432617,0.0,4.94963073730469,11.1369104385376,25.1627388000488,19.096155166626,0.0,6.79439353942871,3.8307,17.0,21.9965553283691,1111.56408691406,10.4247560501099,0.0,84.0,1295.2197265625,0.0,1.0,1856.58715820312,5.76529026031494,38.5442733764648,0.0,2.54853844642639,1763.73461914062,34.0,2.77999997138977,4.81444072723389,0.0,0.0,1356.21643066406,2.76106548309326,0.221784844994545,0.506153404712677,2.21726036071777,0.0,3.30192732810974,-0.0921007469296455,0.800000011920929,1.34949052333832,0.0,499.378082275391,1.43721640110016,-0.0378637462854385,1.0,0.802255868911743,0.0082508884370327,0.0368314422667027,0.444444447755814,0.0,-0.0330193378031254,286.935607910156,0.0,0.429923564195633,0.0,0.358752816915512,0.0,471.157470703125,8.0,0.0,24.1698989868164,3.07800006866455,0.0,0.22328844666481,223.0,0.0420984588563442,-0.202910795807838,0.0,0.108837112784386,-0.0175130181014538,0.0,1.94968259334564,3.0,0.0838930830359459,0.25,2.0,0.164266422390938,1.0,0.0,2.0,0.963168561458588,0.0,0.0,2.0,1.0,0.776711523532867,0.330481976270676,0.705827653408051,0.0,1.0,0.0291043408215046,38.0142707824707,0.0,21.26,1.0,0.0,0.0,208.792129516602,189.737426757812,3.0,7.8236985206604,0.0,1.0,0.0,0.0,3.24283146858215,9.20227718353271,1.18406677246094,0.0,1.56207597255707,0.538218200206757,0.144337564706802,0.0,43.2781982421875,0.0625,6.0,0.0,0.0,0.0,,0.0,0.804174184799194,0.0,65.5829
-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%2C1H3,12.0,294.598992347717,20.0,1.0,1.0,0.170876055955887,1.03419995307922,11.9974241256714,0.0,1.41083264350891,0.0,16.3718820861678,0.0,1.52401638031006,6.40582726326743,1.0,4.0,1.81097424030304,3.62130177514793,2.0,797.0,1.92012345790863,6.0,0.0,5.32192802429199,0.0,1.06956958770752,776.080017089844,1.0,0.436829030513763,13.2143411636353,335.917633056641,104.0,0.0,-615.738342285156,1.46955287456512,10.2286138534546,0.783501863479614,6.0,0.333333343267441,71.006706237793,0.0,1.22089838981628,-52.5496788024902,10.0,1.0,0.111111111938953,0.0,-0.313314467668533,0.0,,3.6351203918457,309.199676513672,10.0,0.0,566.76416015625,1.0,0.0,1.0,25.7522411346436,0.0,1.0,0.0,3.0,14.9138488769531,33.0,0.0,9.34155368804932,3.0,16.3718814849854,0.138888895511627,0.776375293731689,0.213127762079239,3.0,0.0,9.11740112304688,6.40582704544067,0.272249013185501,21.0,7.18844079971313,3.62130188941956,0.142857142857143,0.0,0.0,4.0,0.0,5.39546060562134,216.706283569336,0.0587524808943272,0.0,0.0,4.07628583908081,-397.223449707031,21.1786918640137,21.0,1.0,0.322559714317322,-33.900707244873,0.0,34.0733184814453,2.67729735374451,26.2200984954834,2.02689647674561,4.44852209091187,43.5361862182617,2.0,6.05244159698486,9.62162303924561,48.9999122619629,97.9076995849609,0.0,7.99207496643066,2.9464,21.0,40.5771141052246,1183.64111328125,11.2944574356079,0.0,104.0,1387.61462402344,0.0,1.0,1940.05639648438,6.34039735794067,37.7413101196289,0.0,2.81634283065796,1992.6435546875,33.0,1.89999997615814,4.85109949111938,2.0,0.0,1578.6201171875,3.57219219207764,0.594916343688965,0.585913896560669,2.26736545562744,0.0,3.92513632774353,-0.272082686424255,1.0,1.37162125110626,0.0,547.209594726562,1.37753260135651,-0.108447074890137,1.0,0.754760503768921,0.0903846770524979,0.151767283678055,0.5,0.0,-0.00165700307115912,-26.7179698944092,0.0,0.464842200279236,0.0,0.50235903263092,0.0,1182.50244140625,9.0,0.0,78.3019180297852,1.35099995136261,0.0,0.520707845687866,317.0,0.0541300922632217,-0.954459428787231,0.0,0.0933028012514114,-0.0814575552940369,0.0,2.36467933654785,2.0,0.227331206202507,0.288675129413605,3.0,0.786957681179047,0.0,0.0,4.0,0.848232746124268,0.0,0.144337564706802,3.0,0.0,0.479292154312134,0.296089828014374,0.878544330596924,0.0,1.0,0.0399186946451664,36.7543182373047,0.0,46.92,1.0,0.0,0.0,199.470062255859,365.62939453125,4.0,16.6132164001465,0.0,0.0,0.0,0.0,3.92513632774353,8.69380855560303,0.707448959350586,0.0,1.61098504066467,0.0,0.0134987309575081,0.0,72.2846984863281,0.168842926621437,5.0,2.0,0.0,0.00449957698583603,34.9688529968262,0.0,0.694987177848816,2.0,69.3927
-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%2C1H3,11.0,325.089992523193,22.0,6.0,1.0,0.176680400967598,0.288500010967255,11.9985160827637,0.0,1.29090845584869,3.0,16.84375,0.0,1.63130581378937,7.26643598615917,0.0,5.0,2.62685322761536,3.75308641975309,3.0,1000.0,2.93938231468201,6.0,0.0,5.45943164825439,0.0,0.0832322463393211,1563.06994628906,0.0,0.212457984685898,15.478063583374,182.873168945312,116.0,0.0,-353.505950927734,0.905698299407959,11.5690422058105,1.84706079959869,6.0,0.5,147.690124511719,0.0,0.689297556877136,-25.5746173858643,10.0,1.41421353816986,0.200000002980232,0.0,-0.341871798038483,0.0,,5.31248760223389,403.566375732422,6.0,0.5,780.12060546875,2.0,0.0,1.0,22.9799823760986,0.0,1.0,0.0,0.0,15.5791397094727,32.0,0.246399641036987,10.6269588470459,5.0,16.84375,0.373366594314575,1.47196698188782,0.324888825416565,3.0,0.0,9.61647987365723,7.2664361000061,0.523883938789368,24.0,7.83062505722046,3.75308632850647,0.208333333333333,0.0,0.0,2.0,0.0,6.96333885192871,107.24405670166,0.0951002091169357,0.0,0.0,4.74748420715332,-207.309875488281,29.6093463897705,24.0,1.0,0.446622848510742,-14.9979667663574,0.0,40.0544090270996,3.71878933906555,30.4227561950684,2.51125693321228,3.5301513671875,46.2907791137695,1.0,6.55422782897949,8.97744655609131,45.3567276000977,31.9885234832764,0.0,8.4313440322876,3.6534,24.0,59.1927146911621,1584.39526367188,14.0835390090942,0.0,116.0,1869.89819335938,0.0,2.0,2677.78686523438,8.34843254089355,49.6666526794434,0.0,5.02864980697632,2576.9951171875,43.0,2.33999991416931,6.50120544433594,2.0,0.0,2571.51806640625,4.4887170791626,0.54921168088913,0.460256487131119,3.46676063537598,0.0,2.18224716186523,-0.318835407495499,1.0,2.03283381462097,0.0,554.450988769531,2.0,-0.0384028926491737,0.0,1.43963015079498,0.102309867739677,0.0545470081269741,0.5,0.0,-0.000936301541514695,220.693206787109,2.0,0.828609704971313,0.0,0.384029179811478,0.0,1133.62658691406,9.0,0.0,48.5545997619629,1.83299994468689,0.0899223908782005,0.311836361885071,354.0,0.128707602620125,-0.602800369262695,0.0,0.173508182168007,-0.043609980493784,0.0,1.66026616096497,3.0,0.109845764935017,0.102062076330185,4.0,0.260110020637512,0.0,0.0,5.0,0.945452988147736,0.0,0.0416666679084301,5.0,2.0,0.688163638114929,0.185008227825165,1.33026599884033,0.0,0.0,0.0391855947673321,65.7609405517578,0.0,49.17,0.0,0.0,0.0,236.667282104492,457.493560791016,3.0,13.4763698577881,0.0,0.0,0.0,0.0,8.59684944152832,11.1509618759155,0.899398744106293,0.0,3.47938084602356,0.0,0.0294627826660872,0.0,87.2169036865234,0.100940354168415,5.0,2.0,0.0,0.00850517302751541,34.970157623291,0.0,0.714452743530273,4.0,83.895
-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%2C1-2H3,12.0,323.089991569519,22.0,0.0,2.0,0.225677773356438,2.36890006065369,11.8500003814697,1.0,1.22569036483765,3.0,18.3402646502836,0.0,1.61715066432953,7.71349862258953,1.0,3.0,1.91883623600006,4.30839002267574,2.0,993.0,2.21772146224976,12.0,0.0,5.45943164825439,0.0,5.61168718338013,1059.05004882812,1.0,0.303271055221558,13.222806930542,279.055786132812,112.0,0.5,-458.666717529297,3.34849119186401,11.9218816757202,2.46885371208191,12.0,0.0,119.123542785645,0.0,2.92173647880554,-33.9743385314941,10.0,0.0,0.5,0.0,-0.371005326509476,0.0,46.5299987792969,5.47857570648193,319.2109375,6.0,0.0,524.667236328125,2.0,0.0,2.0,19.2195491790771,0.0,1.0,0.0,0.0,16.3280620574951,36.0,0.0,10.335259437561,5.0,18.3402652740479,0.16666667163372,1.618283867836,0.391455501317978,8.0,0.0,9.81021308898926,7.71349859237671,0.25,23.0,7.67780923843384,4.30839014053345,0.217391304347826,0.0,0.0,2.0,0.0,5.86328792572021,166.949798583984,0.122385799884796,0.0,0.0,4.49943161010742,-274.405029296875,21.2053127288818,23.0,0.0,0.418278574943542,-20.3257160186768,0.0,39.7489128112793,3.01444935798645,28.2318420410156,1.9277560710907,4.58840990066528,43.906063079834,1.0,6.98256731033325,6.42838287353516,48.3447151184082,61.0183372497559,0.0,9.56938934326172,4.1809,23.0,43.8848533630371,1536.28918457031,13.7276496887207,0.0,112.0,1787.08056640625,0.0,0.0,2507.5107421875,7.54888582229614,47.3546867370605,0.0,5.17614030838013,2666.365234375,38.0,2.77999997138977,6.05113124847412,1.0,0.0,2432.45239257812,3.66609668731689,0.423472315073013,0.423790752887726,2.33588099479675,0.333333343267441,3.91424512863159,-0.185796201229095,1.0,1.64509081840515,0.81649661064148,537.248413085938,3.14734530448914,-0.103609539568424,1.0,0.989488005638123,0.134018659591675,0.101991854608059,0.5,0.0,0.0234984494745731,40.1551513671875,0.0,0.515265464782715,0.0,0.383621096611023,0.0,983.333984375,9.0,0.0,53.1938896179199,2.28099989891052,0.0,0.466440439224243,337.0,0.0555555559694767,-0.766659200191498,0.0,0.0907718539237976,-0.056787945330143,0.0,2.07462286949158,4.0,0.1844652146101,0.096225045621395,3.0,0.733301997184753,0.0,1.0,3.0,0.898008167743683,0.0,0.164266422390938,5.0,1.0,0.533559560775757,0.1146190315485,0.876978814601898,0.0,1.0,0.0321253873407841,52.0536231994629,0.0,46.53,1.0,0.0,0.0,190.973297119141,313.890960693359,8.0,11.4984178543091,0.0,0.0,0.0,0.0,8.69190216064453,15.5898456573486,1.05220520496368,0.0,3.26598644256592,0.0,0.0279508493840694,0.0,95.258399963379,0.145252838730812,10.0,0.0,0.0,0.0232923738658428,34.969856262207,1.0,0.707413196563721,1.0,87.1308
-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%2C1-3H3,6.0,249.611993789673,18.0,4.0,2.0,0.260415077209473,1.04059994220734,11.9985179901123,0.0,1.30557477474213,2.0,16.0555555555556,0.0,1.07702970504761,8.22684310018904,1.0,3.0,1.65428960323334,3.99583766909469,3.0,569.0,2.10011291503906,6.0,0.0,5.16992521286011,0.0,1.08284831047058,1138.0400390625,,0.229815870523453,10.3749160766602,150.479797363281,82.0,0.451168537139893,-212.503952026367,3.54500365257263,11.3913192749023,5.12322807312012,6.0,0.0,79.5431900024414,0.0,3.27953839302063,-25.3488616943359,7.0,0.0,0.0,,-0.367807745933533,0.0,29.5400009155273,4.81318712234497,351.178436279297,9.0,0.0,495.925750732422,,0.0,3.0,15.3892164230347,0.0,0.0,0.0,,13.5436058044434,28.0,0.0,8.68860054016113,7.0,16.0555553436279,0.0680413842201233,2.10049724578857,0.33679661154747,8.0,0.0,6.6829719543457,8.22684288024902,0.135508760809898,18.0,5.77849531173706,3.99583768844604,0.388888888888889,,,1.0,0.0,4.55618572235107,75.4894256591797,0.202459201216698,0.0,,3.67804598808289,-106.604354858398,27.1381397247314,18.0,,0.29643040895462,-12.7164649963379,0.0,27.6216793060303,2.2061812877655,21.446569442749,1.09092390537262,2.43504238128662,26.8893165588379,0.0,4.17402601242065,4.78018236160278,35.5335540771484,43.6011428833008,,6.2009449005127,2.9871,18.0,36.8369598388672,1180.94067382812,11.9580812454224,0.0,82.0,1337.33093261719,0.0,0.0,1782.46008300781,6.6851634979248,42.8598594665527,0.0,3.49423670768738,2004.66821289062,38.0,2.55999994277954,4.27240991592407,0.0,0.0,1867.35388183594,3.13706588745117,0.433464467525482,0.525842249393463,2.1685688495636,0.0,3.30192732810974,-0.272866606712341,0.75,1.4793416261673,0.25,458.057098388672,0.0,0.0924912318587303,1.0,0.801738023757935,-0.09268007427454,0.0869140326976776,0.428571432828903,0.0,0.0607315376400948,200.698654174805,0.0,0.354189842939377,0.0,0.483302116394043,0.0,708.4296875,6.0,0.0,40.7380752563477,2.22199988365173,0.0,0.299964755773544,199.0,0.0240562614053488,-0.423603028059006,,0.0447789765894413,-0.0505301393568516,,0.816229462623596,3.0,0.162676706910133,0.0,3.0,0.252697080373764,0.0,0.0,3.0,0.9130859375,0.0,0.0,7.0,,0.700035214424133,0.0955581441521645,0.98857295513153,0.0,0.0,0.0306766927242279,34.0834846496582,,29.54,0.0,0.0,,176.171569824219,248.785247802734,3.0,7.72012710571289,,0.0,0.0,,6.41050004959106,11.7720756530762,0.403632521629333,0.0,0.0,0.0,0.0,0.0,77.7130966186523,0.088229551911354,4.0,0.0,0.0,0.0,34.9693794250488,,0.773344218730927,2.0,75.28
-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%2C1-2H3,6.0,273.053993225098,18.0,1.0,0.0,0.244082674384117,1.93630003929138,11.9885129928589,0.0,1.53878211975098,0.0,13.005,0.0,3.17748928070068,3.76470588235294,2.0,3.0,3.86199474334717,1.47635524798155,2.0,542.0,4.3005895614624,6.0,0.0,5.16992521286011,0.0,3.74925780296326,655.049987792969,2.0,0.297366708517075,11.9154348373413,274.012451171875,108.0,0.333333343267441,-313.032989501953,8.56387519836426,10.6609010696411,1.84957933425903,6.0,0.0,59.435417175293,0.0,2.58640933036804,-39.724967956543,7.0,0.0,2.82842707633972,0.0,-0.355410128831863,0.0,,5.56362962722778,241.070663452148,11.0,0.0,275.400177001953,2.0,1.0,2.0,9.5114574432373,0.176776692271233,2.0,0.557677507400513,0.0,13.2925291061401,31.0,0.487938940525055,8.29334831237793,1.0,13.0050001144409,1.03428184986115,1.03277790546417,0.168857097625732,0.0,0.0,8.84394073486328,3.76470589637756,2.47626256942749,20.0,7.66134548187256,1.59933364391327,0.05,0.0,0.0,2.0,0.0,6.22451829910278,141.139175415039,0.0866756439208984,0.0,0.0,4.30947589874268,-161.238006591797,16.7612762451172,20.0,1.0,0.438996851444244,-20.4616603851318,0.0,35.3344345092773,2.95137143135071,25.0662136077881,1.57623195648193,5.82714796066284,41.242805480957,0.0,9.2583703994751,8.87065029144287,42.958797454834,72.3009872436523,0.0,13.1276941299438,3.3479,20.0,43.4339790344238,1334.72875976562,11.4706544876099,0.0,108.0,1662.33947753906,0.0,1.0,2409.38549804688,6.40211963653564,37.2787246704102,0.0,2.01200580596924,2202.01806640625,29.0,2.33999991416931,6.28722429275513,0.0,0.0,1665.06970214844,4.51534080505371,0.344547629356384,0.565605700016022,3.02415728569031,0.25,3.78929138183594,-0.163417145609856,0.75,1.74781429767609,0.0,442.782135009766,3.67097783088684,0.133929923176765,2.0,1.05126416683197,-0.233697444200516,0.140367612242699,0.428571432828903,0.0,0.173172414302826,-32.9417762756348,3.0,0.541323840618134,0.0,0.53417956829071,0.176776692271233,588.433166503906,6.0,0.530330061912537,49.2364234924316,1.30099999904633,0.425698399543762,0.531977117061615,226.0,0.481943398714066,-0.607733011245728,0.0,0.951298296451569,-0.0771234109997749,0.0,2.44306230545044,3.0,0.193198636174202,0.20412415266037,3.0,1.09219539165497,0.0,0.0,3.0,0.85963237285614,0.0,0.235702261328697,1.0,0.0,0.468022853136063,0.308350443840027,0.534671306610107,0.0,0.0,0.0184658691287041,29.0871677398682,0.0,37.38,0.0,2.0,0.0,124.171432495117,141.853973388672,3.0,4.89919137954712,0.0,0.0,0.0,0.0,1.79389321804047,8.43566703796387,1.73357236385345,0.0,2.55577230453491,0.145820081233978,0.176776692271233,0.0,72.9450988769531,0.511588871479034,6.0,0.0,0.0,0.120663210749626,34.9698524475098,0.0,0.818414568901062,1.0,66.5862
-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,0.0,368.280990600586,17.0,0.0,0.0,0.143333062529564,4.0327000617981,11.9985313415527,4.0,1.21293008327484,0.0,12.0554016620499,0.0,9.21094512939453,2.93877551020408,0.0,0.0,16.0753898620605,0.900890548692904,0.0,388.0,26.106128692627,0.0,0.0,5.08746290206909,0.0,16.2626686096191,304.070007324219,0.0,0.260443121194839,6.4887375831604,377.4130859375,108.0,0.0,-434.118286132812,9.07792949676514,15.644510269165,0.0,0.0,0.0,29.1366996765137,0.0,0.0,-53.3482933044434,6.0,0.0,0.0,0.0,-0.16647632420063,0.0,0.0,7.45921230316162,98.7177734375,2.0,0.0,113.549827575684,7.0,2.38110160827637,0.0,6.01202249526978,0.0,3.0,0.0,0.0,12.8009653091431,42.0,0.179558381438255,7.70324802398682,0.0,12.055401802063,0.786638617515564,1.56363677978516,0.304992228746414,0.0,0.0,8.45464515686035,2.93877553939819,2.36799788475037,19.0,8.77745246887207,0.900890529155731,0.0,0.0,0.0,7.0,0.0,7.15872097015381,179.698013305664,0.24097703397274,0.0,0.0,5.42301988601685,-206.69709777832,8.40603542327881,19.0,0.0,0.33403292298317,-25.4007682800293,0.0,70.9892730712891,3.6037712097168,32.6621627807617,2.03003001213074,8.76909351348877,73.9405517578125,3.0,15.9072532653809,2.94608640670776,144.78271484375,0.0,0.0,26.2001781463623,5.2415,19.0,118.978088378906,2293.88208007812,13.3240051269531,0.0,108.0,3031.349609375,0.0,0.0,5338.248046875,7.55035066604614,36.1939659118652,0.0,1.97901463508606,5204.19580078125,22.0,1.78999996185303,8.28638744354248,0.0,0.0,2816.2841796875,8.60579872131348,0.302197933197021,0.438950747251511,6.59653854370117,0.0,5.08567523956299,-0.00938520021736622,1.0,4.82770586013794,0.0,476.130859375,8.54785442352295,-0.0841009095311165,2.0,3.05369520187378,-0.153267174959183,0.0,0.5,0.0,0.0142642995342612,-278.6953125,0.0,1.55455756187439,0.0,0.439946472644806,0.0,547.668090820312,5.0,0.0,59.3603172302246,3.54999995231628,0.137066692113876,0.792666733264923,166.0,0.685173511505127,-0.911762535572052,0.0,2.18948459625244,-0.11204544454813,0.0,2.61046195030212,0.0,0.199757322669029,0.291666656732559,0.0,2.42120456695557,2.0,0.0,0.0,1.0,0.0,0.863365292549133,0.0,0.0,0.207333296537399,0.090523049235344,0.238484501838684,0.0,0.0,0.0126268286257982,13.5314168930054,0.0,0.0,0.0,0.0,0.0,47.0025787353516,54.0645790100098,0.0,2.86250948905945,0.0,0.0,0.0,0.0,1.0,4.47979211807251,2.70293641090393,0.0,2.03964900970459,0.0,0.324377715587616,0.0,75.8010025024414,2.69271945953369,4.0,0.0,0.0,1.02878987789154,34.9749450683594,0.0,0.558619022369385,2.0,76.098
-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%29,6.0,227.001994132996,14.0,0.0,0.0,0.257707685232162,1.19430005550385,11.9886016845703,0.0,1.23557090759277,3.0,12.0714285714286,0.0,0.849579513072968,5.18559556786704,1.0,2.0,0.92309421300888,3.59183673469388,1.0,316.0,1.03878808021545,6.0,0.0,4.80735492706299,0.0,1.42635250091553,302.049987792969,1.0,0.359272480010986,8.96114444732666,258.545593261719,66.0,0.0,-331.278259277344,0.565120100975037,9.60191631317139,0.646330416202545,6.0,0.0,36.2033081054688,0.0,1.85053586959839,-42.0757446289062,8.0,0.0,0.0,0.0,-0.334051907062531,0.0,46.5299987792969,3.97564196586609,164.32551574707,7.0,0.0,210.552719116211,2.0,0.0,1.0,10.1830701828003,0.0,0.0,0.0,0.0,10.7151784896851,18.0,0.0,6.50290775299072,3.0,12.0714282989502,0.0680413842201233,0.886568069458008,0.18518140912056,6.0,0.0,6.11259078979492,5.18559551239014,0.184195280075073,14.0,4.42175436019897,3.59183669090271,0.214285714285714,0.0,0.0,2.0,0.0,2.827956199646,109.331451416016,0.0989346876740456,0.0,0.0,2.205730676651,-140.088012695312,12.4596557617188,14.0,0.0,0.279921889305115,-17.7926158905029,0.0,31.7489147186279,1.2748931646347,19.2318420410156,0.5791956782341,2.51532387733459,29.5739707946777,1.0,2.44182443618774,6.41513919830322,31.6162414550781,93.3504257202148,0.0,3.46788930892944,1.5106,14.0,27.5642414093018,776.630920410156,8.84089851379395,0.0,66.0,861.397155761719,0.0,0.0,1109.24572753906,4.60551023483276,27.9403438568115,1.0,1.65943741798401,1002.97418212891,22.0,1.89999997615814,3.51669716835022,1.0,0.0,695.629150390625,2.07590556144714,0.414854943752289,0.556477844715118,1.26468169689178,0.5,3.87917613983154,-0.15866807103157,1.0,0.750403881072998,0.666666686534882,329.520660400391,0.0,-0.177628308534622,1.0,0.359954923391342,0.185659170150757,0.220753863453865,0.5,0.0,-0.0368339642882347,-94.2200622558594,0.0,0.132234662771225,0.0,0.399171143770218,0.0,541.830993652344,7.0,0.0,52.2588119506836,2.11800003051758,0.0,0.611405193805695,168.0,0.0240562614053488,-0.783402502536774,0.0,0.0643754005432129,-0.0995001643896103,0.0,1.26007962226868,3.0,0.225037544965744,0.0,2.0,0.353553384542465,0.0,0.0,3.0,0.779246151447296,0.0,0.0,3.0,1.0,0.388594806194305,0.28691291809082,0.497912287712097,0.0,0.0,0.024080790579319,17.8041839599609,0.0,49.36,1.0,0.0,0.0,69.4885101318359,89.0366592407227,3.0,4.3061261177063,0.0,0.0,0.0,0.0,1.65096366405487,6.58555555343628,0.582126975059509,0.0,0.0,0.332624971866608,0.0,0.0,57.7757987976074,0.0600924119353294,6.0,0.0,0.0,0.0,34.9698524475098,1.0,0.953249633312225,1.0,52.2455
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0,144.184001922607,8.0,0.0,0.0,0.23834852874279,1.1055999994278,11.9986572265625,0.0,1.69790041446686,0.0,8.0,0.0,0.167705103754997,3.9375,0.0,4.0,0.0838525518774986,7.2,0.0,74.0,0.154426276683807,0.0,0.0,4.0,0.0,1.22235131263733,113.059997558594,0.0,0.184833839535713,5.85551834106445,203.569442749023,30.0,0.0,-241.210983276367,7.2235221862793,8.92097949981689,0.0,0.0,1.0,19.2925281524658,0.0,0.0,-35.0911560058594,5.0,0.0,0.0,0.0,-0.283420979976654,0.0,149.360000610352,5.98243761062622,154.243881225586,6.0,0.0,182.764755249023,0.0,0.0,0.0,23.2051906585693,0.0,0.0,0.0,0.0,6.56891393661499,5.0,0.0,3.62589764595032,3.0,8.0,0.0,0.80840939283371,0.244341254234314,8.0,0.0,3.3650438785553,3.9375,0.0,7.0,1.32136726379395,7.19999980926514,0.428571428571429,0.0,0.0,0.0,2.0,0.666666686534882,72.8398590087891,0.138059422373772,0.0,0.0,0.666666686534882,-86.3085021972656,11.1192417144775,7.0,0.0,0.53586220741272,-12.5560836791992,0.0,21.6954574584961,0.0,11.3642997741699,0.0,0.577350258827209,17.5062026977539,0.0,0.333333343267441,3.61636400222778,9.94690418243408,59.7295303344727,0.0,0.666666686534882,-0.1902,7.0,7.67194080352783,463.039764404297,5.68328142166138,0.200000002980232,30.0,444.935516357422,1.63299322128296,0.0,444.795806884766,2.59164071083069,17.7207584381104,0.0,1.43074464797974,293.127532958984,14.0,1.01999998092651,1.84164083003998,4.0,0.0,228.941986083984,0.522910177707672,0.127752795815468,0.597913086414337,0.230205103754997,0.0,0.333333343267441,-0.081574983894825,0.666666686534882,0.211977556347847,0.0,298.083801269531,0.0,-0.00648657139390707,2.0,0.0,0.0625286996364594,0.166929304599762,0.400000005960464,0.0,-0.0573898293077946,-49.3255577087402,0.0,0.0,0.0,0.564125061035156,0.0,423.975738525391,4.0,0.0,58.2963485717773,1.44000005722046,0.0,0.568926393985748,56.0,0.0,-0.674125194549561,0.0,0.0,-0.098071128129959,2.0,0.81649661064148,0.0,0.159442588686943,0.0,6.0,0.0,0.0,0.0,6.0,0.833070695400238,2.0,0.0,3.0,0.0,0.431073606014252,0.213199496269226,0.510782420635223,0.0,6.0,0.0648527890443802,9.25422382354736,0.0,149.36,6.0,0.0,0.0,55.1905174255371,65.3956604003906,0.0,8.30312728881836,0.0,0.0,0.0,0.0,0.0,0.0,0.335410207509995,0.0,0.0,5.27668619155884,0.0,0.0,34.782600402832,0.0,0.0,2.0,0.0,0.0,31.973424911499,0.0,0.445820510387421,0.0,39.6968
-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%2C1-14H3,0.0,862.517977714539,66.0,6.0,1.0,,-2.47729992866516,11.8900003433228,5.0,,2.0,58.5696282293636,0.0,7.03544282913208,25.0956734847771,2.0,18.0,10.2175445556641,14.5880490700435,12.0,20549.0,12.8930768966675,0.0,0.0,7.04439401626587,0.0,6.1370153427124,18210.1796875,3.0,0.264355838298798,,,344.0,8.62070846557617,,,12.1156044006348,16.1263046264648,0.0,0.0,,0.0,35.9142837524414,,25.0,0.0,5.77380418777466,0.0,-0.392454624176025,0.0,,4.04265022277832,,6.0,4.57831048965454,,0.0,0.727928221225739,14.0,,0.0,3.0,0.0,0.0,49.6367340087891,124.0,0.0,30.7581310272217,13.0,58.5696296691895,0.126311302185059,,,3.0,0.0,29.67991065979,25.0956726074219,0.620830178260803,69.0,23.9019260406494,14.5880489349365,0.188405797101449,0.0,0.0,0.0,0.0,19.3440189361572,,,0.0,0.0,14.743631362915,,110.647766113281,69.0,1.0,,,0.0,79.5259628295898,10.0000848770142,78.1329498291016,6.86442995071411,15.0467081069946,120.710205078125,18.0,24.0956211090088,,148.128128051758,,0.0,35.5588073730469,1.1966,69.0,161.290588378906,4781.43408203125,41.5266075134277,0.0,344.0,5630.22021484375,0.0,4.0,8122.3515625,23.4467678070068,153.224227905273,0.0,,9444.3603515625,147.0,4.76000022888184,19.9492092132568,5.0,0.0,10029.58203125,14.0400400161743,2.41405749320984,,10.3356018066406,2.57018876075745,0.0,-1.02771043777466,0.923076927661896,6.7848014831543,7.85780143737793,,8.43344783782959,-0.511655390262604,3.0,4.0680136680603,0.242509827017784,,0.479999989271164,0.0,0.259362131357193,,4.0,2.3083975315094,0.0,,0.0,,24.0,0.0,,1.62100005149841,0.0,,2593.0,0.0729258581995964,,0.0,0.257648050785065,,0.0,7.14507865905762,0.0,,0.525238394737244,17.0,2.01844692230225,4.0,5.0,17.0,,1.0,0.201184466481209,13.0,9.0,,,,2.0,6.0,,,0.0,239.87,6.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,7.85652256011963,33.2530250549316,3.93277454376221,0.0,3.52173233032227,,0.19832518696785,0.0,239.149795532227,0.69092470407486,4.0,0.0,0.0,0.0359928272664547,16.0111293792725,5.0,,20.0,240.8297
-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%2C1-2H3,6.0,234.145994186401,18.0,4.0,1.0,0.188477098941803,-1.18079996109009,11.8900003433228,0.0,1.33395159244537,3.0,16.0555555555556,0.0,0.430390179157257,8.99173553719008,3.0,5.0,0.451420277357101,5.68047337278106,4.0,721.0,0.458333313465118,6.0,0.0,5.16992521286011,0.0,1.39428865909576,919.049987792969,2.0,0.311906933784485,21.3013439178467,183.572525024414,80.0,0.0769230797886848,-303.644195556641,1.79815065860748,8.5560359954834,2.83364534378052,6.0,0.0,115.400100708008,0.0,1.29867160320282,-36.8500938415527,13.0,0.0,0.0,0.0,-0.312348306179047,0.0,,4.57796335220337,408.829254150391,12.0,0.142857149243355,676.237487792969,0.0,0.0,2.0,19.4087715148926,0.0,0.0,0.0,0.0,13.3804693222046,23.0,0.0,8.6850700378418,8.0,16.0555553436279,0.0833333358168602,1.02443432807922,0.0929311737418175,6.0,0.0,6.91388463973999,8.99173545837402,0.096225045621395,18.0,5.45201110839844,5.68047332763672,0.444444444444444,0.0,0.0,0.0,0.0,3.80665445327759,108.748695373535,0.0480924732983112,0.0,0.0,2.85095953941345,-179.879364013672,25.6525192260742,18.0,0.0,0.332316488027573,-21.8300609588623,1.0,21.4578647613525,1.79790842533112,20.3249225616455,1.27131330966949,2.04044008255005,26.0400447845459,0.0,2.58874797821045,18.2973518371582,27.7602214813232,141.620025634766,0.0,3.03473854064941,2.2152,18.0,23.9298534393311,817.49853515625,10.6406850814819,0.0,80.0,884.193603515625,0.0,1.0,1082.75354003906,5.98922491073608,38.5234794616699,0.0,1.97955894470215,1072.11938476562,35.0,2.33999991416931,3.70395278930664,0.0,0.0,891.766784667969,2.08288264274597,0.642045915126801,0.605973243713379,1.1821516752243,0.142857149243355,2.40685200691223,-0.395910680294037,0.857142865657806,0.748760044574738,1.06904494762421,450.781768798828,0.0,0.0619498901069164,2.0,0.382964849472046,0.0142170591279864,0.239060774445534,0.461538463830948,0.0,0.10186567902565,225.256729125977,2.0,0.19477005302906,0.0,0.3956618309021,0.0,979.881652832031,12.0,0.0,56.2588653564453,1.22899997234344,0.0,0.309878408908844,336.0,0.0215165745466948,-0.512564599514008,0.0,0.0215165745466948,-0.0622045584022999,0.0,0.804737865924835,2.0,0.188497796654701,0.0,5.0,0.235702261328697,0.0,0.0,5.0,0.760939240455627,0.0,0.0,8.0,2.0,0.690121591091156,0.394232273101807,1.14151835441589,0.0,0.0,0.0327628515660763,56.9930458068848,0.0,65.49,0.0,0.0,0.0,242.191192626953,400.604309082031,3.0,11.4977912902832,0.0,0.0,0.0,0.0,4.98904466629028,9.0792064666748,0.231216385960579,0.0,0.0,1.24488031864166,0.0,0.0,64.8467025756836,0.0246471762657166,3.0,0.0,0.0,0.0,15.9979295730591,0.0,0.761473953723907,2.0,65.384
-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%29,6.0,180.129997253418,14.0,1.0,0.0,0.190349236130714,-1.90100002288818,11.9780206680298,1.0,1.29072284698486,0.0,10.5155555555556,1.0,0.62560361623764,4.24489795918367,1.0,6.0,0.734743475914001,2.17283950617284,1.0,306.0,0.678908050060272,0.0,0.0,4.80735492706299,1.0,3.61380100250244,547.059997558594,0.0,0.19209398329258,9.48985481262207,152.955642700195,72.0,0.0,-252.32795715332,3.21237993240356,9.22929763793945,0.0,0.0,1.5,44.3157806396484,1.0,0.0,-37.2046318054199,8.0,0.0,0.0,0.0,-0.382705956697464,0.0,,4.48631525039673,303.962219238281,6.0,0.0,501.440582275391,0.0,0.0,0.0,26.016300201416,0.288675129413605,0.0,0.20412415266037,0.0,10.1293916702271,19.0,0.0,6.70270872116089,1.0,10.5155553817749,0.222222223877907,1.09032297134399,0.198619931936264,2.0,0.0,6.04317855834961,4.24489784240723,0.344829142093658,15.0,4.41835975646973,2.53439998626709,0.0666666666666667,0.0,0.0,0.0,1.0,3.76251220703125,69.8881607055664,0.114893533289433,0.0,0.0,2.16770505905151,-115.293151855469,15.7584838867188,15.0,0.0,0.268420904874802,-16.9994602203369,0.0,16.1599273681641,1.62332665920258,16.4956665039062,0.850607395172119,1.94976723194122,20.9632377624512,3.0,3.41397762298584,6.51465749740601,21.6589641571045,134.715423583984,0.0,3.68028807640076,-0.66072,15.0,21.0708179473877,766.474060058594,7.6180419921875,0.75,72.0,889.276672363281,2.50906777381897,1.0,1091.3017578125,4.55460119247437,28.6815166473389,0.0,1.88487422466278,1053.43530273438,26.0,1.67999994754791,3.52444648742676,4.0,0.0,800.268310546875,1.93553447723389,0.36295560002327,0.571066617965698,1.18822312355042,0.0,4.38093566894531,-0.150970920920372,1.0,0.659703195095062,0.0,322.202423095703,0.0,0.119083762168884,2.0,0.368951231241226,-0.367018163204193,0.294835090637207,0.5,0.0,0.246673852205276,151.006576538086,0.0,0.188490182161331,0.0,0.451235264539719,0.288675129413605,753.7685546875,7.0,0.129099443554878,63.2209320068359,-0.363000005483627,0.0,0.334755212068558,178.0,0.0853830575942993,-0.552239239215851,0.0,0.0930871739983559,-0.0814252123236656,0.0,1.0157356262207,0.0,0.114171490073204,0.0,4.0,0.19245009124279,0.0,0.0,4.0,0.705164909362793,0.0,0.0,1.0,0.0,0.66524475812912,0.264864891767502,1.09744143486023,0.0,4.0,0.0569386817514896,21.4375133514404,0.0,117.6,3.0,0.0,0.0,138.885757446289,229.117156982422,0.0,11.8873119354248,0.0,1.0,0.0,0.0,0.819827675819397,4.89979791641235,0.436728298664093,0.0,0.0,2.75049519538879,0.0,0.0,43.7458000183105,0.0448895953595638,0.0,2.0,1.0,0.0,14.0251932144165,0.0,0.836702227592468,3.0,48.7105
-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%2C1-9H3,0.0,662.459982872009,52.0,13.0,0.0,0.0910835489630699,-2.57340002059937,11.9966011047363,8.0,1.39353346824646,2.0,41.6288088642659,0.0,6.30499792098999,18.5077660037741,1.0,10.0,10.1143884658813,9.10374554102259,5.0,11085.0,12.975754737854,0.0,0.0,6.70043992996216,0.0,6.62238740921021,13732.099609375,2.0,0.278878808021545,38.6038131713867,169.714172363281,280.0,3.21792125701904,-704.337707519531,1.53302812576294,11.9017601013184,12.9379262924194,0.0,0.0,1083.58361816406,0.0,21.8418560028076,-34.1785888671875,22.0,0.0,0.0,0.0,-0.378592997789383,0.0,,5.06748485565186,1010.04449462891,3.0,2.69164729118347,4191.82666015625,0.0,0.0,9.0,36.8303604125977,0.0,0.0,0.0,0.0,37.2664909362793,97.0,0.174792468547821,24.9674968719482,9.0,41.6288070678711,0.562429130077362,2.18411731719971,0.33367508649826,2.0,0.0,22.7149143218994,18.5077667236328,1.15940546989441,57.0,19.882884979248,9.10374546051025,0.157894736842105,0.0,0.0,0.0,0.0,17.3329181671143,200.221771240234,0.0565777607262135,0.0,0.0,13.3954973220825,-830.948547363281,94.9256973266602,57.0,1.0,0.399317443370819,-40.3224868774414,0.0,59.330207824707,10.2548580169678,62.8120269775391,7.71327543258667,9.6259937286377,92.1873321533203,18.0,16.4267921447754,23.5385646820068,109.175727844238,98.1999435424805,0.0,22.7113475799561,5.0378,57.0,117.448631286621,4053.92041015625,33.7061424255371,0.0,280.0,4873.24755859375,0.0,2.0,7144.12158203125,20.9154663085938,129.580307006836,0.0,12.8811311721802,7900.41064453125,123.0,4.98000001907349,17.816722869873,0.0,0.0,8123.552734375,14.7712125778198,1.50054204463959,0.544269144535065,12.1254825592041,0.16666667163372,34.8324012756348,-0.788875102996826,1.0,8.87255191802979,1.70726346969604,1081.55871582031,0.0,-0.119252011179924,2.0,6.41000366210938,0.304907441139221,0.083237312734127,0.5,0.0,-0.143466517329216,840.330322265625,12.0,4.71031808853149,0.0,0.449946880340576,0.0,4896.16455078125,21.0,0.0,71.0089492797852,5.63000011444092,0.174792468547821,0.14385499060154,1859.0,0.498836576938629,-0.597018420696259,0.0,0.919857561588287,-0.028970830142498,0.0,3.81543040275574,0.0,0.0630519837141037,0.0,9.0,1.08385252952576,0.0,0.0,9.0,0.916762709617615,1.0,0.0,9.0,7.0,0.856145024299622,0.207310363650322,3.5531222820282,1.0,1.0,0.0312185529619455,382.748199462891,0.0,103.19,1.0,0.0,0.0,1191.60876464844,4945.34423828125,0.0,43.4509391784668,0.0,0.0,0.0,0.0,13.6295986175537,47.6883773803711,2.58977150917053,0.0,0.0,0.0475895963609219,0.0,0.0,182.957992553711,0.661710023880005,1.0,0.0,0.0,0.0,16.0034332275391,0.0,0.838832795619965,22.0,198.8427
-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%2C1-4H3,12.0,326.245991706848,26.0,0.0,1.0,0.171502381563187,3.03369998931885,11.8900003433228,1.0,1.39825856685638,2.0,20.7270408163265,1.0,4.26772594451904,8.16326530612245,1.0,3.0,3.899409532547,4.07756232686981,4.0,1791.0,2.8157069683075,12.0,0.0,5.70043992996216,1.0,9.20333576202393,1951.0400390625,1.0,0.267379373311996,16.48752784729,224.752914428711,140.0,2.28942847251892,-406.093292236328,2.65700101852417,9.82939720153809,4.30509662628174,12.0,0.0,164.133850097656,0.0,4.86576175689697,-32.9964332580566,13.0,0.0,5.65685415267944,0.0,-0.310023665428162,0.0,59.3199996948242,4.56293106079102,393.811798095703,13.0,0.200000002980232,711.55615234375,0.0,1.0,4.0,18.8969421386719,0.144337564706802,2.0,0.660683631896973,0.0,18.9493827819824,38.0,0.910683631896973,12.2692050933838,6.0,20.7270412445068,1.1217850446701,1.4370139837265,0.321898698806763,6.0,0.0,11.8348093032837,8.16326522827148,1.34208381175995,28.0,9.63742923736572,4.37950420379639,0.214285714285714,0.0,0.0,0.0,0.0,7.50839185714722,139.024230957031,0.0871576368808746,0.0,0.0,5.05591869354248,-251.194976806641,30.5937614440918,28.0,0.0,0.396825730800629,-20.4104290008545,0.0,28.6833953857422,2.95549368858337,29.8266448974609,2.33349704742432,5.98103332519531,42.5973892211914,2.0,7.97088813781738,9.74320030212402,42.3726615905762,103.769958496094,0.0,8.71452522277832,5.26898000000001,28.0,40.4799346923828,1603.03796386719,15.5228118896484,0.0,140.0,1894.60546875,0.0,0.0,2511.3779296875,8.70123195648193,57.5622406005859,0.0,5.30731391906738,2329.46630859375,49.0,3.44000005722046,7.81001901626587,0.0,0.0,2065.29345703125,5.60309886932373,0.502260327339172,0.556739568710327,3.1741464138031,0.0,4.77054214477539,-0.24014288187027,0.857142865657806,1.51287472248077,0.534522473812103,514.794738769531,3.25297832489014,-0.0226655192673206,1.0,0.737823605537415,0.0870278626680374,0.167759254574776,0.461538463830948,0.0,-0.17551426589489,169.058883666992,6.0,0.480643481016159,0.0,0.444693297147751,0.144337564706802,1117.6494140625,12.0,0.649519026279449,51.8933753967285,3.62800002098083,0.866025388240814,0.363345831632614,567.0,0.601240515708923,-0.656508982181549,0.0,0.560620844364166,-0.0533435456454754,0.0,2.71531772613525,3.0,0.147920623421669,0.288675129413605,4.0,1.13627588748932,0.0,0.0,4.0,0.832240760326385,0.0,0.622008442878723,6.0,2.0,0.636654138565063,0.193207740783691,1.15033423900604,0.0,0.0,0.0305496603250504,73.338020324707,0.0,59.32,0.0,2.0,0.0,243.598083496094,440.143524169922,9.0,11.6889810562134,0.0,0.0,0.0,0.0,12.5511426925659,15.3599691390991,2.06621527671814,0.0,2.42374706268311,0.362848550081253,0.288675129413605,0.0,107.650100708008,1.00335776805878,11.0,0.0,1.0,0.577350258827209,15.9969329833984,0.0,0.530386328697205,1.0,98.456
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,6.0,168.989995956421,10.0,0.0,1.0,0.398005217313766,1.97990000247955,11.9985513687134,0.0,1.23383247852325,0.0,8.1,1.0,0.75816535949707,3.40828402366864,0.0,1.0,0.971701979637146,1.75,0.0,112.0,0.813612163066864,6.0,0.0,4.32192802429199,1.0,3.92000389099121,79.0299987792969,0.0,0.156628549098969,5.4770712852478,228.825881958008,46.0,0.0,-147.241943359375,23.4209976196289,9.6363868713379,0.0,6.0,0.0,12.7558908462524,0.0,0.0,-33.639835357666,5.0,0.0,0.0,0.0,-0.256140053272247,0.0,23.7900009155273,4.62959051132202,171.886123657227,8.0,0.0,110.603080749512,2.0,0.0,0.0,17.2911624908447,0.0,0.0,0.0,0.0,7.56047773361206,13.0,0.0,4.75321865081787,0.0,8.10000038146973,0.0680413842201233,7.03111524558153e-09,0.414215534925461,2.0,0.0,3.95757436752319,3.40828394889832,0.184195280075073,10.0,3.25214004516602,1.75,0.0,0.0,0.0,2.0,0.0,2.55553245544434,91.6932830810547,1.28373633945245e-09,0.0,0.0,1.23876953125,-59.0016174316406,4.77962112426758,10.0,0.0,0.360654205083847,-13.4798860549927,0.0,25.7854957580566,0.652908384799957,14.0696601867676,0.19245009124279,1.53953051567078,20.9731349945068,0.0,2.45907616615295,3.20838332176208,25.0427951812744,58.8459587097168,0.0,2.35705637931824,2.86508,10.0,24.8331432342529,588.423583984375,6.44705104827881,0.0,46.0,652.109436035156,0.0,0.0,824.450744628906,3.35151720046997,19.7803783416748,0.0,2.26868796348572,703.993286132812,13.0,1.89999997615814,2.52286243438721,0.0,0.0,316.796356201172,1.7045065164566,0.156838670372963,0.440796583890915,1.08658933639526,0.0,2.38110160827637,-0.0218074358999729,0.666666686534882,0.433317959308624,0.0,341.866058349609,0.0,-0.0151198050007224,0.0,0.216540738940239,-0.108632676303387,0.146853491663933,0.400000005960464,0.0,0.0678894370794296,-56.9397621154785,0.0,0.0380355231463909,0.0,0.432381629943848,0.0,257.845031738281,4.0,0.0,50.9309959411621,1.61099994182587,0.0,0.571048259735107,74.0,0.0240562614053488,-0.367450803518295,0.0,0.0665826052427292,-0.0839501544833183,0.0,0.607487261295319,3.0,0.243153855204582,0.0,1.0,0.19245009124279,0.0,0.0,1.0,0.853146493434906,0.0,0.0,0.0,0.0,0.428951770067215,0.189338356256485,0.276016384363174,0.0,0.0,0.0431510992348194,7.2788200378418,0.0,23.79,0.0,0.0,0.0,68.8768310546875,44.3199806213379,3.0,6.92877674102783,0.0,0.0,0.0,0.0,2.94168281555176,6.4474196434021,0.389826834201813,0.0,0.0,13.4508275985718,0.0,0.0,45.36669921875,0.0818317085504532,5.0,0.0,1.0,0.0,34.9701538085938,0.0,0.664060056209564,0.0,41.177
-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%2C3H2,0.0,356.849990844727,18.0,1.0,0.0,0.142608597874641,3.06080007553101,11.9985237121582,6.0,1.32334041595459,0.0,11.7959183673469,0.0,9.48432064056396,2.86127547666009,0.0,0.0,16.9049129486084,0.855424370683894,0.0,448.0,28.0790271759033,0.0,0.0,5.16992521286011,0.0,9.36849689483643,535.059997558594,0.0,0.260111182928085,6.80662393569946,326.071197509766,120.0,0.0,-352.419311523438,7.02970314025879,15.5414514541626,0.0,0.0,0.0,32.0832672119141,0.0,0.0,-44.4202842712402,6.0,0.0,0.0,0.0,-0.166057482361794,0.0,0.0,8.47373390197754,196.866394042969,2.0,0.0,212.774139404297,6.0,2.38110160827637,0.0,9.80415439605713,0.0,3.0,0.0,0.0,13.0854215621948,43.0,0.279751896858215,8.27572727203369,0.0,11.7959184646606,0.970098853111267,1.74530816078186,0.27718311548233,0.0,0.0,9.15251350402832,2.86127543449402,2.74808025360107,21.0,9.63646221160889,0.855424344539642,0.0,0.0,0.0,6.0,0.0,8.21460342407227,170.514892578125,0.256413191556931,0.0,0.0,6.56834268569946,-184.293304443359,11.2656564712524,21.0,0.0,0.40214878320694,-23.2290363311768,0.0,64.2765197753906,4.79024696350098,32.7104225158691,3.16466569900513,9.02845096588135,74.0370788574219,4.0,16.5834712982178,3.17463445663452,139.927490234375,8.08230304718018,0.0,27.8911323547363,5.2702,21.0,113.313598632812,2413.42651367188,13.4745693206787,0.0,120.0,3243.2490234375,0.0,0.0,5806.5712890625,8.04552745819092,39.5343437194824,0.0,1.88668119907379,5480.29931640625,26.0,2.11999988555908,8.9014196395874,0.0,0.0,3404.0166015625,9.41585636138916,0.254131346940994,0.491667807102203,7.61427307128906,0.0,7.38313722610474,-0.00357348960824311,0.5,5.89081382751465,0.0,514.855285644531,9.59415340423584,-0.103815689682961,2.0,4.16053533554077,-0.12751305103302,0.0154555793851614,0.333333343267441,0.0,0.0828616917133331,-129.204803466797,1.0,2.56172347068787,0.0,0.429523855447769,0.0,565.193481445312,5.0,0.0,54.224437713623,4.1560001373291,0.230051502585411,0.623537480831146,198.0,0.845332324504852,-0.673922300338745,0.0,2.54049110412598,-0.0849437564611435,0.0,2.68646693229675,0.0,0.212239563465118,0.291666656732559,0.0,2.41360354423523,2.0,0.0,0.0,0.984544396400452,0.0,0.857122421264648,0.0,0.0,0.376462489366531,0.0998027771711349,0.406882464885712,0.0,0.0,0.0187482293695211,14.8230781555176,0.0,0.0,0.0,0.0,0.0,102.948844909668,111.267601013184,0.0,5.12696075439453,0.0,0.0,0.0,0.0,1.88988161087036,7.7707200050354,2.75688409805298,0.0,2.55688285827637,1.7153844833374,0.324377715587616,0.0,78.0286026000977,2.70829272270203,4.0,0.0,0.0,1.02878987789154,34.9739570617676,0.0,0.616876184940338,2.0,78.054
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,15.0,228.256999015808,15.0,0.0,1.0,0.275543302297592,2.60170006752014,11.998556137085,0.0,1.03336274623871,0.0,10.1730103806228,0.0,1.4838535785675,3.7856,2.0,3.0,2.09020113945007,1.85123966942149,1.0,341.0,2.26133227348328,11.0,0.0,4.90689039230347,0.0,6.76884269714355,319.049987792969,1.0,0.29090541601181,11.4218416213989,237.499526977539,84.0,0.0,-235.083877563477,14.1248893737793,11.5028448104858,1.31037068367004,10.0,0.333333343267441,30.5186748504639,0.0,1.62648916244507,-26.8402614593506,8.0,0.0,0.0,0.0,-0.272828996181488,0.0,,6.19046831130981,179.009719848633,10.0,0.0,177.188980102539,0.0,0.0,1.0,11.4171514511108,0.0,0.0,0.0,0.0,10.4138488769531,22.0,0.096225045621395,7.22034692764282,0.0,10.1730108261108,0.355904757976532,0.0747686699032784,0.155274957418442,0.0,2.0,7.00652360916138,3.78559994697571,0.584163963794708,17.0,5.68994283676147,1.8512396812439,0.0,0.0,0.0,0.0,0.0,5.03026342391968,98.9207458496094,0.00654611364006996,0.0,0.0,4.19219064712524,-97.9146118164062,14.7172422409058,17.0,0.0,0.09523756057024,-11.1792163848877,2.0,28.7499504089355,2.84533095359802,24.6759738922119,2.11367774009705,2.43835973739624,44.8041610717773,0.0,3.9429612159729,9.57354736328125,31.5877819061279,97.3803405761719,0.0,5.56265640258789,2.5746,17.0,24.2846279144287,1284.7685546875,9.48421573638916,0.0,84.0,1541.76293945312,0.0,2.0,2214.49047851562,6.03607511520386,30.4027576446533,0.0,1.77352595329285,1876.92956542969,21.0,2.00999999046326,5.46184968948364,0.0,0.0,1328.30102539062,4.03639268875122,0.312437683343887,0.48335674405098,3.20356154441833,0.0,5.77347040176392,-0.164254426956177,1.0,2.00973010063171,0.0,319.12890625,0.0,-0.00729036005213857,1.0,1.21293890476227,-0.105811543762684,0.233801156282425,0.5,0.0,0.178751662373543,-58.4898109436035,0.0,0.850699126720428,0.0,0.454768389463425,0.0,412.272857666016,7.0,0.0,38.2574119567871,0.592999994754791,0.1875,0.570214331150055,203.0,0.280807912349701,-0.56441456079483,0.0,0.280443072319031,-0.0644409731030464,0.0,1.24401688575745,3.0,0.261026412248611,0.0,3.0,0.16666667163372,0.0,0.0,5.0,0.766198873519897,0.0,0.0,0.0,0.0,0.429785698652267,0.378634184598923,0.42541429400444,0.0,0.0,0.0274115204811096,17.8273410797119,0.0,99.33,0.0,0.0,2.0,74.5592041015625,73.8008499145508,3.0,4.75534915924072,0.0,0.0,0.0,0.0,1.65096366405487,7.05972480773926,0.875813603401184,0.0,0.0,1.92088937759399,0.0,0.0,66.8199996948242,0.0916666686534882,5.0,0.0,0.0,0.0,31.9733581542969,0.0,0.883607804775238,0.0,63.805
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,207.271997451782,4.0,0.0,0.0,0.406662255525589,2.02480006217957,11.9998188018799,0.0,1.37104856967926,0.0,4.0,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.0,0.0,4.09981489181519,4.03000020980835,0.0,0.259139686822891,2.18151497840881,211.349075317383,12.0,0.0,-67.3128356933594,26.8186893463135,10.7978801727295,0.0,0.0,0.0,4.09437274932861,0.0,0.0,-22.2799205780029,2.0,0.0,0.0,0.0,-0.129896730184555,0.0,0.0,7.10049629211426,25.8515777587891,0.0,0.0,8.23350143432617,1.0,0.0,0.0,2.49348020553589,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,4.0,0.0,0.523763537406921,0.362182378768921,3.0,0.0,1.73205077648163,1.33333337306976,0.0,3.0,0.0,,0.0,0.0,0.0,3.0,0.0,0.0,50.132137298584,0.240091681480408,0.0,0.0,0.0,-15.9666481018066,4.09320688247681,3.0,0.0,0.418747276067734,-5.28481149673462,0.0,98.2289352416992,0.0,16.2570877075195,0.0,0.0,83.5319900512695,1.0,0.0,0.867645025253296,0.0,0.56607574224472,0.0,0.0,2.2986,3.0,0.0,284.861633300781,5.6391658782959,0.0,12.0,242.417053222656,0.0,0.0,168.016525268555,2.92244052886963,10.7067928314209,0.0,0.790106236934662,0.0,5.0,1.24000000953674,4.79835081100464,0.0,0.0,0.0,0.0,0.113729648292065,0.552301347255707,0.0,0.0,0.0,-0.084744393825531,1.0,0.0,0.0,236.634582519531,0.0,0.0278795715421438,0.0,0.0,0.0,0.00238648476079106,0.5,0.0,0.0,-185.497497558594,0.0,0.0,0.0,0.400000005960464,0.0,75.5463333129883,1.0,0.0,24.7733993530273,2.75,0.0,0.891013860702515,9.0,0.0,-0.283780157566071,2.0,0.0,-0.093928575515747,0.0,0.577350258827209,0.0,0.706184029579163,0.0,0.0,0.0,0.0,0.0,0.0,0.997613489627838,0.0,0.0,0.0,0.0,0.108986109495163,0.0482944510877132,0.0347111262381077,0.0,0.0,0.010512113571167,1.55380153656006,0.0,0.0,0.0,0.0,0.0,6.13201093673706,1.95299196243286,0.0,0.591455161571503,0.0,0.0,0.0,0.0,0.0,0.0,2.5250928401947,0.0,0.0,0.399753630161285,0.0,0.0,26.9811992645264,0.0,0.0,0.0,0.0,0.0,78.91943359375,0.0,0.515992939472198,0.0,27.495
-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%29,6.0,201.575996398926,14.0,1.0,0.0,0.18077327311039,0.658900022506714,11.9985437393188,0.0,1.26200640201569,2.0,12.0714285714286,0.0,0.485017627477646,5.77777777777778,0.0,5.0,0.697168111801147,4.38781163434903,4.0,319.0,0.655602872371674,0.0,0.0,4.80735492706299,0.0,0.434149205684662,718.059997558594,0.0,0.209974110126495,12.3230400085449,141.335342407227,64.0,0.595275402069092,-205.220794677734,2.13500928878784,9.27312564849854,0.819827675819397,0.0,4.0612621307373,73.4949035644531,0.0,3.46729731559753,-19.9296340942383,8.0,0.0,0.0,0.0,-0.262828797101974,0.0,,5.2450704574585,348.081359863281,7.0,0.0,505.418731689453,1.0,0.0,3.0,17.1325626373291,0.0,0.0,0.0,0.0,10.5520420074463,16.0,0.0,6.61339235305786,2.0,12.0714282989502,0.0680413842201233,0.799967169761658,0.29865163564682,4.0,0.0,5.96255350112915,5.77777767181396,0.164266422390938,14.0,3.63973236083984,4.3878116607666,0.142857142857143,0.0,0.0,1.0,0.0,3.40121817588806,69.1718826293945,0.0649163872003555,0.0,0.0,2.16166663169861,-100.438484191895,22.5313129425049,14.0,0.0,0.310169696807861,-9.75389575958252,0.0,23.5126934051514,1.70418262481689,17.6135902404785,0.670489072799683,1.30262875556946,25.9030170440674,2.0,2.45553708076477,7.84277629852295,21.7315120697021,38.1998023986816,0.0,2.7310836315155,0.6209,14.0,25.4038944244385,820.031860351562,9.39012813568115,0.0,64.0,895.083557128906,0.0,1.0,1123.84509277344,5.11545133590698,32.4286880493164,0.0,3.68029594421387,1023.17156982422,30.0,1.67999994754791,3.60706901550293,3.0,0.0,886.213745117188,1.68543088436127,0.360783010721207,0.554278910160065,1.23819923400879,0.0,2.38110160827637,-0.337742358446121,1.0,0.682373344898224,0.0,451.216918945312,0.0,0.359437346458435,2.0,0.463609933853149,-0.39618182182312,0.0780516937375069,0.5,0.0,0.28693875670433,206.746017456055,0.0,0.144208952784538,0.0,0.397557854652405,0.0,710.639526367188,7.0,0.0,37.0621948242188,2.18400001525879,0.0,0.288783252239227,166.0,0.0180421955883503,-0.419317096471786,0.0,0.0365953594446182,-0.0407211966812611,0.0,1.10517168045044,0.0,0.120288386940956,0.0,3.0,0.0,0.0,0.0,3.0,0.921948313713074,0.0,0.0,2.0,0.0,0.711216747760773,0.227323979139328,1.03269612789154,0.0,2.0,0.0350060872733593,38.0818176269531,0.0,69.19,2.0,0.0,0.0,170.356842041016,247.360382080078,0.0,8.3849630355835,0.0,2.0,0.0,0.0,0.0,1.07456994056702,0.533665716648102,0.0,0.0,0.0,0.0,0.0,54.185001373291,0.0,0.0,3.0,0.0,0.0,34.9693794250488,0.0,0.866917252540588,1.0,54.7514
-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%2C1-2H3,12.0,330.532991409302,21.0,0.0,2.0,0.238722547888756,3.07229995727539,11.998514175415,1.0,1.32164323329926,2.0,17.3553719008264,0.0,2.23351287841797,7.51300728407908,0.0,0.0,3.58294439315796,4.48753462603878,1.0,932.0,4.0894718170166,12.0,0.0,5.39231729507446,0.0,9.43902683258057,949.049987792969,0.0,0.306629747152328,16.6347599029541,250.048858642578,106.0,0.0833333358168602,-365.197937011719,4.54822778701782,13.2532892227173,2.95115184783936,12.0,0.0,127.517730712891,0.0,1.8851683139801,-32.2090644836426,12.0,0.0,0.28571429848671,0.0,-0.34965580701828,0.0,18.4599990844727,4.81477165222168,315.571899414062,7.0,0.100000001490116,460.894775390625,3.0,0.0,2.0,18.1670875549316,0.0,1.0,0.0,0.0,15.4578189849854,32.0,0.0,9.9520378112793,5.0,17.3553714752197,0.16666667163372,1.5361875295639,0.1692034304142,5.0,0.0,9.26991653442383,7.51300716400146,0.214076176285744,22.0,6.95325899124146,4.48753452301025,0.227272727272727,0.0,0.0,3.0,0.0,5.71030807495117,141.432830810547,0.092348039150238,0.0,0.0,4.30807209014893,-206.563537597656,21.490104675293,22.0,0.0,0.426150768995285,-18.2181148529053,0.0,45.687198638916,2.70415639877319,29.1835803985596,2.21941924095154,3.37696051597595,61.3218421936035,1.0,5.78261709213257,12.2839136123657,45.0387916564941,37.2788352966309,0.0,7.50969409942627,5.2059,22.0,56.085033416748,1633.5625,13.9143295288086,0.0,106.0,1902.03674316406,0.0,0.0,2643.697265625,7.43434476852417,46.3058967590332,0.0,2.81465840339661,2704.96557617188,36.0,2.67000007629395,6.88988399505615,0.0,0.0,2513.65771484375,3.88025116920471,0.43133157491684,0.49442982673645,2.91906452178955,0.0,3.34162521362305,-0.241818204522133,1.0,1.80698800086975,0.0,528.341918945312,1.99053585529327,-0.00276222778484225,0.0,0.958912312984467,0.0342177674174309,0.065907821059227,0.5,0.0,0.0553606562316418,65.5230407714844,0.0,0.684352219104767,0.0,0.401062667369843,0.0,826.092712402344,11.0,0.0,50.3761520385742,3.38199996948242,0.0,0.442078649997711,376.0,0.0555555559694767,-0.645658671855927,0.0,0.054755475372076,-0.056944627314806,0.0,2.20383214950562,4.0,0.190260201692581,0.288675129413605,2.0,0.38490018248558,0.0,0.0,2.0,0.934092164039612,0.0,0.096225045621395,5.0,2.0,0.557921350002289,0.303836405277252,0.814847707748413,0.0,0.0,0.0321188494563103,57.7692565917969,0.0,18.46,0.0,0.0,0.0,178.494018554688,260.691650390625,8.0,10.2756824493408,0.0,0.0,0.0,0.0,8.69190216064453,15.6241292953491,2.2430944442749,0.0,2.30940103530884,0.0,0.420848786830902,0.0,97.2703018188477,0.326477825641632,10.0,0.0,0.0,0.105212196707726,34.9710578918457,0.0,0.67983466386795,0.0,88.121
-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%2C1H2,0.0,372.848990440369,19.0,1.0,0.0,0.291356205940247,2.33809995651245,11.9985237121582,6.0,1.40765142440796,0.0,11.6370510396975,0.0,9.88798713684082,2.68698347107438,0.0,1.0,17.6573753356934,0.757396449704142,0.0,520.0,29.6060199737549,0.0,0.0,5.24792766571045,0.0,5.46671152114868,619.070007324219,0.0,0.260110318660736,7.34609842300415,334.081726074219,134.0,0.0,-422.332183837891,9.57530784606934,15.5097017288208,0.0,0.0,0.0,34.5265884399414,0.0,0.0,-53.9075622558594,6.0,0.0,0.0,0.0,-0.368371039628983,0.0,12.5299997329712,6.51899480819702,153.670211791992,2.0,0.0,194.263473510742,6.0,2.38110160827637,0.0,8.11697959899902,0.235702261328697,3.0,0.272165536880493,0.0,13.5330152511597,46.0,0.319035589694977,8.77572727203369,0.0,11.6370506286621,1.53473019599915,1.61285448074341,0.231829643249512,0.0,0.0,9.94612407684326,2.68698358535767,3.69101715087891,23.0,10.3291788101196,0.79778391122818,0.0,0.0,0.0,6.0,0.0,8.91876316070557,162.949005126953,0.219552531838417,0.0,0.0,7.42002296447754,-205.99333190918,13.1816558837891,23.0,0.0,0.458064943552017,-26.2935180664062,0.0,66.0509872436523,5.76198387145996,35.3746070861816,4.07086277008057,9.5228672027588,76.7012634277344,6.0,17.3216762542725,4.03020048141479,143.923767089844,32.8646087646484,0.0,29.225736618042,4.4814,23.0,115.977783203125,2440.63012695312,13.8828172683716,0.0,134.0,3334.74438476562,0.0,1.0,5913.23291015625,8.51693153381348,40.3363456726074,0.0,1.70304334163666,5680.6748046875,27.0,2.00999999046326,9.5818338394165,0.0,0.0,3583.46484375,10.0797109603882,0.419459044933319,0.552885591983795,8.34370040893555,0.0,12.9486093521118,-0.074646882712841,0.5,6.72481441497803,0.0,454.887329101562,10.8432235717773,-0.100369319319725,2.0,5.05574607849121,-0.0783612951636314,0.0673797652125359,0.333333343267441,0.0,0.0778457894921303,-180.411499023438,1.0,3.38407611846924,0.0,0.396700859069824,0.136082768440247,616.595642089844,5.0,0.157134845852852,62.0245399475098,3.00500011444092,0.275412440299988,0.68494188785553,228.0,1.21997487545013,-0.865874886512756,0.0,3.18710446357727,-0.110522493720055,0.0,2.89746475219727,0.0,0.181461408734322,0.291666656732559,1.0,2.50705695152283,0.0,0.0,1.0,0.932620227336884,0.0,0.857122421264648,0.0,1.0,0.315058141946793,0.161463379859924,0.398283362388611,0.0,0.0,0.0166416149586439,16.1104946136475,0.0,12.53,0.0,0.0,0.0,74.9529495239258,94.7523880004883,0.0,3.95907282829285,0.0,0.0,0.0,0.0,0.0,4.0,2.91401886940002,0.0,0.908560276031494,0.0,0.324377715587616,0.0,76.1249008178711,2.77244281768799,2.0,0.0,0.0,1.02878987789154,34.9739608764648,0.0,0.68558406829834,4.0,77.575
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,109.5149974823,7.0,2.0,0.0,0.584441304206848,-0.369500011205673,11.9985771179199,0.0,1.54944539070129,2.0,7.0,0.0,1.06066012382507,2.34375,0.0,0.0,1.55622899532318,6.0,2.0,46.0,0.400891870260239,0.0,0.0,3.80735492706299,0.0,0.136530250310898,319.019989013672,0.0,0.104480937123299,8.25307655334473,96.7329788208008,28.0,1.5,-57.8262825012207,1.65246880054474,8.78575325012207,2.44948983192444,0.0,0.0,30.4498615264893,0.0,0.0,-14.0229969024658,4.0,0.0,0.0,0.0,-0.349392712116241,0.0,0.0,5.4026575088501,276.364044189453,0.0,0.0,165.208450317383,1.0,0.0,3.0,10.3794937133789,0.0,0.0,0.0,0.0,5.91421365737915,4.0,0.0,3.06066012382507,2.0,7.0,0.0,0.864034354686737,0.172239571809769,7.0,0.0,3.31066012382507,2.34375,0.0,6.0,1.0,6.0,0.333333333333333,0.0,0.0,1.0,0.0,0.75,36.0907859802246,0.10469239205122,0.0,0.0,0.0,-21.5748138427734,17.2716903686523,6.0,0.0,0.401517361402512,-5.23193836212158,0.0,15.0727415084839,0.0,8.6164779663086,0.0,0.75,10.1179227828979,0.0,1.0,5.96753597259521,6.44227266311646,2.82743334770203,1.0,0.25,0.9314,6.0,8.85521221160889,346.570983886719,6.25521373748779,0.0,28.0,337.362945556641,0.0,0.0,381.983642578125,3.92310404777527,20.7483081817627,0.0,1.42150628566742,188.636016845703,20.0,1.78999996185303,4.54182052612305,0.0,0.0,102.967315673828,1.46155202388763,0.164992839097977,0.591772377490997,1.20267558097839,0.0,0.0,-0.106648869812489,1.0,0.0,0.0,370.269592285156,0.0,-0.0220172274857759,0.0,0.0,0.0825010687112808,0.00757827935740352,0.5,0.0,-0.0363313965499401,179.631057739258,0.0,0.0,0.0,0.556155681610107,0.0,223.034729003906,3.0,0.0,24.4024906158447,0.637000024318695,0.0,0.259270310401917,38.0,0.0,-0.154989928007126,0.0,0.0,-0.0375853888690472,0.0,1.56066012382507,0.0,0.10148011893034,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.992421746253967,1.0,0.0,2.0,0.0,0.740729689598083,0.292301028966904,0.442802906036377,0.0,0.0,0.0278198234736919,14.8672761917114,0.0,0.0,0.0,0.0,0.0,103.110595703125,61.6387786865234,0.0,3.87255811691284,0.0,0.0,0.0,0.0,1.0,0.0,2.20710682868958,0.0,0.0,0.0574454292654991,0.5,0.0,32.1301002502441,0.0,0.0,0.0,0.0,0.0,34.9693794250488,0.0,0.66730785369873,0.0,33.6194
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,170.171998023987,12.0,7.0,0.0,0.328635334968567,-0.301899999380112,11.8999996185303,0.0,1.46687352657318,2.0,10.0833333333333,0.0,0.577858865261078,5.61224489795918,0.0,2.0,0.825392305850983,3.515625,4.0,206.0,0.962945997714996,0.0,0.0,4.58496236801147,0.0,0.0911436080932617,709.030029296875,1.0,0.261169403791428,10.1334362030029,91.8806533813477,52.0,0.0,-74.7688751220703,7.44989252090454,9.94882488250732,1.51917147636414,0.0,0.0,48.3722038269043,0.0,0.333333343267441,-10.4641132354736,7.0,0.0,0.0,0.0,-0.267496585845947,0.0,,5.82492971420288,358.326141357422,3.0,0.0,291.591766357422,0.0,0.0,1.0,11.6903743743896,0.0,0.0,0.0,0.0,8.81155490875244,16.0,0.0,5.8425350189209,3.0,10.0833330154419,0.0,1.29722189903259,0.159261807799339,5.0,0.0,4.51760244369507,5.61224508285522,0.0,12.0,3.44858479499817,3.515625,0.25,0.0,0.0,0.0,0.0,2.5710232257843,41.3652954101562,0.128014013171196,0.0,0.0,1.70877695083618,-33.6614570617676,23.8025188446045,12.0,1.0,0.489887863397598,-4.71101474761963,0.0,19.2622108459473,1.19206821918488,16.1702175140381,0.485702246427536,1.02022004127502,21.2254848480225,0.0,1.37377345561981,7.22234535217285,20.8344020843506,29.7277126312256,0.0,1.54044008255005,2.6734,12.0,14.5020313262939,784.076599121094,8.529953956604,0.0,52.0,831.910400390625,0.0,1.0,961.127075195312,5.74569129943848,31.977481842041,0.0,1.61386930942535,1049.89172363281,29.0,2.11999988555908,4.31544828414917,0.0,0.0,608.254516601562,2.9258987903595,0.208221346139908,0.519072651863098,2.08011984825134,0.0,0.0,-0.177005678415298,0.75,1.43685436248779,0.0,420.479064941406,0.0,0.144118443131447,1.0,0.983522832393646,-0.0687424167990685,0.066031239926815,0.428571432828903,0.0,-0.00669821258634329,266.445465087891,2.0,0.418756365776062,0.0,0.457913011312485,0.0,366.360626220703,6.0,0.0,22.1544876098633,1.94799995422363,0.0,0.204085454344749,130.0,0.0,-0.166076749563217,0.0,0.0,-0.0232429038733244,0.0,0.402368932962418,0.0,0.320891827344894,0.0,3.0,0.117851130664349,0.0,0.0,3.0,0.933968782424927,0.0,0.0,3.0,0.0,0.79591453075409,0.284543126821518,0.647684097290039,0.0,0.0,0.0259666759520769,23.1184520721436,0.0,45.61,0.0,0.0,1.0,161.320861816406,131.276596069336,0.0,5.26308584213257,0.0,0.0,0.0,0.0,8.68816184997559,2.55709981918335,0.223606795072556,0.0,0.0,1.14035248756409,0.0,0.0,46.2974014282227,0.0559016987681389,0.0,0.0,0.0,0.0,31.9720706939697,0.0,0.731394648551941,4.0,51.3492
-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%29,11.0,308.207992553711,24.0,3.0,1.0,0.166146785020828,-0.318899989128113,11.9989995956421,0.0,1.34832990169525,5.0,20.3136,0.0,2.90659403800964,9.08734693877551,1.0,2.0,3.50545406341553,4.60117700316885,4.0,1387.0,2.65460801124573,6.0,0.0,5.58496236801147,0.0,0.101697206497192,2257.06005859375,1.0,0.238312542438507,21.7214984893799,141.75032043457,120.0,1.41252958774567,-296.7138671875,1.38164818286896,10.7492237091064,5.77135133743286,6.0,0.333333343267441,192.165908813477,0.0,5.83828783035278,-27.2174110412598,11.0,0.0,1.57347917556763,0.0,-0.348780900239944,0.0,,5.07008409500122,543.54296875,11.0,0.57235711812973,1137.75219726562,0.0,0.0,5.0,28.9171409606934,0.0,1.0,0.0,0.0,17.7422771453857,39.0,0.117851130664349,11.4840421676636,8.0,20.3136005401611,0.210300281643867,1.35882675647736,0.166372984647751,6.0,0.0,9.79503440856934,9.08734703063965,0.367546856403351,25.0,8.79161262512207,4.60117721557617,0.32,0.0,0.0,0.0,0.0,6.72612142562866,97.1405487060547,0.0625567734241486,0.0,0.0,4.59790468215942,-203.336013793945,37.3157958984375,25.0,0.0,0.348013341426849,-18.6519088745117,0.0,27.8178520202637,2.92516112327576,28.0445728302002,1.93724417686462,4.75842714309692,39.2625007629395,2.0,7.37516307830811,16.74880027771,44.0101127624512,91.5815048217773,0.0,8.31999588012695,4.0218,25.0,46.190746307373,1505.16125488281,15.1410646438599,0.0,120.0,1739.03552246094,0.0,1.0,2417.63452148438,8.41655445098877,55.7582054138184,0.0,3.61387062072754,2426.97827148438,52.0,2.77999997138977,6.38476419448853,2.0,0.0,2149.87646484375,5.20592308044434,0.602609217166901,0.65992283821106,3.02591371536255,0.0,5.9316611289978,-0.282973170280457,0.833333313465118,1.62491834163666,0.75,593.711791992188,1.4816472530365,0.0534510537981987,1.0,0.915609657764435,-0.342015713453293,0.13363841176033,0.454545468091965,0.0,0.544021427631378,401.792663574219,2.0,0.490573167800903,0.0,0.34039369225502,0.0,1434.46606445312,10.0,0.0,56.1345520019531,3.57299995422363,0.0481125228106976,0.206846207380295,437.0,0.0721687823534012,-0.43297353386879,0.0,0.113803200423717,-0.0397164411842823,0.0,1.83119428157806,3.0,0.113800436258316,0.144337564706802,5.0,0.46597146987915,0.0,0.0,6.0,0.866361618041992,0.0,0.0721687823534012,8.0,3.0,0.793153762817383,0.328302681446075,1.66024112701416,0.0,1.0,0.0421967357397079,88.1973419189453,0.0,73.59,1.0,1.0,0.0,372.486358642578,779.693908691406,3.0,19.816722869873,0.0,0.0,0.0,0.0,3.34538722038269,9.95123195648193,1.21936345100403,0.0,1.85314404964447,1.94690537452698,0.144337564706802,0.0,93.6939010620117,0.237589150667191,5.0,2.0,0.0,0.0510310381650925,16.0007915496826,0.0,0.778353750705719,4.0,91.9362
-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%2C1-3H3,0.0,333.710993766785,23.0,6.0,1.0,0.177692741155624,0.223800003528595,11.9884510040283,1.0,1.42771589756012,3.0,21.0434782608696,0.0,1.61959934234619,11.5362663495838,1.0,2.0,2.58987092971802,7.18367346938776,5.0,1350.0,2.71071481704712,0.0,0.0,5.52356195449829,0.0,0.0500864386558533,1895.06005859375,2.0,0.249142155051231,23.5998821258545,214.854019165039,104.0,0.408528983592987,-354.871734619141,5.75883483886719,10.8421058654785,4.23978900909424,0.0,0.0,163.01579284668,0.0,3.93523001670837,-39.0130844116211,15.0,0.0,0.0,0.0,-0.374810844659805,0.0,80.6999969482422,5.35697031021118,443.209045410156,8.0,0.0,732.04296875,1.0,0.0,3.0,17.1974868774414,0.0,0.0,0.0,0.0,17.2422771453857,32.0,0.0,11.027606010437,9.0,21.043478012085,0.0555555559694767,1.31105542182922,0.101569630205631,9.0,0.0,9.01656055450439,11.5362663269043,0.182469829916954,23.0,6.73872137069702,7.18367338180542,0.391304347826087,0.0,0.0,1.0,0.0,5.82631206512451,141.387496948242,0.0555534772574902,0.0,0.0,3.69288873672485,-233.527984619141,34.2953834533691,23.0,0.0,0.409892380237579,-25.6730690002441,0.0,39.5239028930664,2.64937853813171,30.0072345733643,1.58150470256805,2.55430054664612,38.4522018432617,2.0,4.82684516906738,19.8917942047119,39.2750930786133,73.2476425170898,0.0,5.99905204772949,4.0041,23.0,45.6403388977051,1591.19213867188,15.6354246139526,0.0,104.0,1750.13720703125,0.0,0.0,2210.35717773438,9.55563259124756,55.8426170349121,0.0,2.39703130722046,2331.06860351562,49.0,2.67000007629395,7.57154893875122,1.0,0.0,2223.56665039062,5.01460123062134,0.419388145208359,0.503726363182068,3.84466648101807,0.25,6.38240623474121,-0.0960025191307068,0.875,2.14187836647034,0.400000005960464,584.8154296875,0.0,-0.0349220894277096,4.0,1.45473980903625,-0.184261217713356,0.111307933926582,0.466666668653488,0.0,0.00995975360274315,228.355041503906,2.0,0.847343504428864,0.0,0.514097154140472,0.0,1086.91467285156,14.0,0.0,56.2105712890625,4.64900016784668,0.0,0.326494574546814,489.0,0.0360843911767006,-0.539267063140869,0.0,0.0730204954743385,-0.0592847168445587,0.0,1.24198162555695,0.0,0.101528771221638,0.0,5.0,0.212690398097038,2.0,0.0,5.0,0.888692080974579,0.0,0.0,9.0,1.0,0.673505425453186,0.382157683372498,1.11242067813873,0.0,1.0,0.026133494451642,76.9031448364258,0.0,80.7,1.0,0.0,1.0,291.659515380859,481.730438232422,0.0,11.3170309066772,0.0,0.0,0.0,0.0,5.75488233566284,13.1906394958496,0.999350070953369,0.0,0.0,0.402310818433762,0.0,0.0,95.9421997070312,0.0581814795732498,4.0,1.0,0.0,0.0,34.9688529968262,0.0,0.963180243968964,5.0,96.3467
-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%2C2-4H3,6.0,324.271993637085,24.0,5.0,1.0,0.18944451212883,1.23039996623993,11.8900003433228,0.0,1.41315269470215,3.0,20.3136,1.0,1.88816690444946,9.62975778546713,0.0,3.0,2.16108584403992,6.68244575936884,4.0,1515.0,2.16405510902405,6.0,1.0,5.58496236801147,0.0,1.51388418674469,2049.05004882812,1.0,0.306163907051086,23.9747714996338,292.549224853516,118.0,1.13389337062836,-524.296142578125,0.582677781581879,10.2475137710571,6.1673264503479,6.0,0.0,202.131988525391,0.0,2.88597559928894,-31.1463108062744,14.0,0.0,2.1065616607666,0.0,-0.339600950479507,0.0,63.9700012207031,4.47524547576904,499.745788574219,7.0,0.965489387512207,895.626281738281,0.0,0.0,3.0,30.7003479003906,0.0,1.0,0.0,0.0,17.5791397094727,33.0,0.0,11.3971967697144,7.0,20.3136005401611,0.16666667163372,1.35818517208099,0.134476825594902,7.0,0.0,10.6070957183838,9.62975788116455,0.218443363904953,25.0,7.52967262268066,6.68244552612305,0.28,0.0,0.0,0.0,0.0,5.7846508026123,231.785308837891,0.056650597602129,0.0,0.0,4.62201595306396,-415.397216796875,38.5493812561035,25.0,0.0,0.445513367652893,-24.6770668029785,0.0,33.2256278991699,2.99884748458862,33.9975662231445,2.08542537689209,3.5387556552887,41.987621307373,2.0,4.65104818344116,19.3925361633301,42.4368362426758,60.621711730957,0.0,5.66813182830811,4.7849,25.0,40.8866729736328,1590.98645019531,15.0770893096924,0.0,118.0,1787.86242675781,0.0,0.0,2380.26635742188,8.88961791992188,56.8846168518066,0.0,3.22405123710632,2302.57055664062,50.0,3.0,7.49029874801636,0.0,0.0,2025.26916503906,4.49201726913452,0.485722661018372,0.555459022521973,3.08753371238708,0.0,2.10257887840271,-0.362083852291107,1.0,2.13424253463745,1.10520946979523,731.673278808594,1.11104762554169,0.186341911554337,0.0,1.12639367580414,-0.0424199961125851,0.0765140652656555,0.5,0.0,-0.119259305298328,207.196533203125,2.0,0.688834369182587,0.0,0.412180304527283,0.0,1419.92236328125,13.0,0.0,61.8466606140137,2.72300004959106,0.0,0.369242817163467,519.0,0.111111111938953,-0.661743581295013,0.0,0.0932705029845238,-0.0393115095794201,0.0,2.33649563789368,2.0,0.170791789889336,0.288675129413605,4.0,0.516346037387848,0.0,0.0,4.0,0.923485934734344,0.0,0.144337564706802,7.0,3.0,0.630757212638855,0.356654435396194,1.13042020797729,0.0,0.0,0.0387486331164837,93.2400436401367,0.0,63.97,0.0,1.0,0.0,395.946075439453,709.600219726562,4.0,24.3237323760986,1.0,0.0,0.0,0.0,10.4750785827637,12.3311290740967,1.65282416343689,0.0,1.86965000629425,5.23680830001831,0.25,1.0,92.5934982299805,0.277777791023254,5.0,0.0,1.0,0.0833333358168602,31.9720726013184,0.0,0.849436104297638,6.0,95.9615
-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%2C1-3H3,11.0,346.642994880676,22.0,2.0,2.0,0.176204532384872,3.01180005073547,11.8500003814697,0.0,1.48516499996185,2.0,18.3402646502836,0.0,2.48740100860596,7.71349862258953,1.0,3.0,3.54669260978699,4.30839002267574,5.0,1075.0,3.33801746368408,6.0,0.0,5.45943164825439,0.0,9.07093906402588,1059.07995605469,1.0,0.316287159919739,18.836275100708,195.345260620117,112.0,0.355689316987991,-341.955871582031,0.0602172613143921,10.135853767395,3.3372859954834,6.0,0.0,138.077789306641,0.0,3.42695283889771,-31.035737991333,11.0,0.0,0.0,1.0,-0.30944961309433,0.0,,4.92759943008423,407.140319824219,16.0,1.85314404964447,712.707458496094,1.0,0.0,3.0,18.7159194946289,0.0,0.0,0.0,0.0,16.3280620574951,36.0,0.0,10.3979959487915,6.0,18.3402652740479,0.113402299582958,1.47999370098114,0.135236755013466,9.0,0.0,9.54901599884033,7.71349859237671,0.335741549730301,23.0,7.71520471572876,4.30839014053345,0.260869565217391,0.0,0.0,1.0,0.0,6.36672449111938,117.69270324707,0.0785714611411095,0.0,1.0,4.37340593338013,-206.023483276367,32.8733139038086,23.0,0.0,0.391882002353668,-18.6985855102539,0.0,45.3632659912109,3.2591712474823,40.1349906921387,2.07237887382507,4.31266307830811,55.0638046264648,0.0,7.00342512130737,14.8089246749878,61.4093551635742,90.3811798095703,0.0,8.79353618621826,5.0817,23.0,52.1640510559082,1349.99365234375,14.8877849578857,0.0,112.0,1568.03271484375,0.0,1.0,2202.57666015625,9.64937591552734,48.0286865234375,0.0,2.54735684394836,2285.8232421875,38.0,2.11999988555908,7.67352199554443,0.0,0.0,1905.16931152344,5.73694658279419,0.690035998821259,0.607985138893127,4.12018251419067,0.0,7.13593721389771,-0.507993102073669,0.833333313465118,1.95054578781128,0.759835660457611,512.104431152344,0.0,0.295601844787598,3.0,1.23035418987274,-0.150184988975525,0.150013849139214,0.454545468091965,0.0,0.0664825364947319,211.795059204102,0.0,0.727717161178589,0.0,0.485297828912735,0.0,1054.66333007812,10.0,0.0,49.7516555786133,3.89599990844727,0.0,0.324232250452042,385.0,0.0368140190839767,-0.56757515668869,0.0,0.0788334086537361,-0.0515128299593925,0.0,2.05425262451172,3.0,0.180602863430977,0.176776692271233,5.0,0.393802672624588,0.0,0.0,6.0,0.849986135959625,0.0,0.0,6.0,4.0,0.675767719745636,0.339643836021423,1.18294525146484,0.0,0.0,0.031064510345459,63.4108047485352,0.0,99.8,0.0,0.0,0.0,245.296188354492,429.395965576172,3.0,11.2760715484619,0.0,0.0,0.0,0.0,2.67153358459473,8.54165935516357,1.42041003704071,0.0,0.0,1.5903205871582,0.111803397536278,0.0,92.9802017211914,0.147585853934288,6.0,0.0,0.0,0.0,34.9688529968262,0.0,0.895379424095154,0.0,90.622
-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%2C1-2H3,16.0,345.652991294861,25.0,1.0,0.0,0.180640920996666,0.437799990177155,11.8900003433228,0.0,1.41044330596924,3.0,19.7530864197531,0.0,0.999328017234802,9.27392257121987,1.0,4.0,1.17059195041656,5.48960302457467,3.0,1795.0,1.23752963542938,6.0,0.0,5.64385604858398,0.0,0.191668838262558,1336.06994628906,1.0,1.11049997806549,26.6588573455811,333.523254394531,128.0,0.200000002980232,-703.448608398438,3.39019131660461,8.66629981994629,2.34933185577393,6.0,0.0,185.489685058594,0.0,2.53746485710144,-48.3782844543457,16.0,0.0,0.0,0.0,0.889999985694885,0.0,70.7900009155273,4.40619993209839,427.150268554688,17.0,1.18558597564697,900.921447753906,1.0,0.0,2.0,25.1725902557373,0.0,0.0,0.0,0.0,17.8111896514893,35.0,0.096225045621395,12.0460453033447,7.0,19.7530860900879,0.355498850345612,1.03488481044769,0.107125721871853,8.0,0.0,10.8772125244141,9.27392292022705,0.55313503742218,27.0,8.72774028778076,5.48960304260254,0.259259259259259,0.0,0.0,1.0,0.0,6.977623462677,253.70231628418,0.0388195477426052,0.0,0.0,5.49824476242065,-535.0947265625,28.2865180969238,27.0,0.0,0.403076589107513,-36.8000831604004,0.0,36.9450874328613,3.54464077949524,32.2729339599609,2.67821574211121,3.52281475067139,47.5447273254395,1.0,4.9271297454834,22.768123626709,44.9360733032227,107.062866210938,0.0,6.51821565628052,4.6039,27.0,39.0352897644043,1380.96459960938,14.4482574462891,0.0,128.0,1579.04309082031,0.0,1.0,2129.37841796875,8.0999402999878,50.3054809570312,0.0,2.85584950447083,1959.07458496094,42.0,2.67000007629395,5.61385011672974,1.0,0.0,1648.33483886719,3.52623510360718,0.81884217262268,0.592209815979004,2.28197979927063,0.0,6.3105092048645,-0.504295825958252,1.0,1.45859563350677,0.854574024677277,653.610656738281,0.0,0.0549070164561272,3.0,0.694022119045258,0.113902553915977,0.140747457742691,0.5,0.0,-0.0925586894154549,93.6270141601562,0.0,0.396189570426941,0.0,0.415156841278076,0.0,1604.36999511719,15.0,0.0,73.5508728027344,4.57600021362305,0.0228217728435993,0.438457816839218,649.0,0.0875032991170883,-0.924770653247833,0.0,0.107756264507771,-0.0635992735624313,0.0,1.7057853937149,2.0,0.149669989943504,0.0,5.0,0.25,3.0,0.0,6.0,0.859252512454987,0.0,0.0,7.0,3.0,0.561542153358459,0.390541046857834,1.18437325954437,0.0,0.0,0.0330924987792969,91.5401916503906,0.0,70.79,0.0,0.0,0.0,324.921905517578,685.307067871094,4.0,19.1481227874756,0.0,0.0,0.0,0.0,5.89623022079468,15.9666213989258,0.651771724224091,0.0,0.0,0.0564830303192139,0.0,2.0,35.9766006469727,0.0348563715815544,10.0,1.0,0.0,0.0,34.9688987731934,0.0,0.893957853317261,1.0,92.258
-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%2C1-3H3,12.0,264.267995834351,20.0,1.0,0.0,0.270503222942352,1.85370004177094,11.9933195114136,0.0,1.36284327507019,3.0,14.9173553719008,0.0,2.30971956253052,6.40582726326743,0.0,2.0,2.67976403236389,3.12244897959184,2.0,744.0,3.764084815979,12.0,0.0,5.32192802429199,0.0,3.43620371818542,1384.03002929688,0.0,0.0395147725939751,13.0027303695679,165.414611816406,106.0,1.14471423625946,-186.473098754883,1.42608892917633,11.9574518203735,4.52629566192627,12.0,0.0,102.301895141602,0.0,3.70326042175293,-11.5998525619507,8.0,0.0,0.0,0.0,-0.341776251792908,0.0,,6.15142345428467,375.485473632812,13.0,0.0,423.287536621094,0.0,0.0,3.0,18.5049839019775,0.0,0.0,0.0,0.0,14.1125192642212,33.0,0.0,9.66470336914062,3.0,14.9173555374146,0.212027594447136,1.194171667099,0.395059883594513,6.0,0.0,8.77334213256836,6.40582704544067,0.374451249837875,22.0,7.42314958572388,3.12244892120361,0.136363636363636,0.0,0.0,0.0,0.0,5.94272804260254,89.472770690918,0.0918400660157204,0.0,0.0,5.35469436645508,-100.863311767578,28.1041393280029,22.0,2.0,0.52733051776886,-6.27436113357544,0.0,26.847728729248,3.85489821434021,26.3366813659668,2.88574624061584,3.38791513442993,38.8424377441406,1.0,4.69767761230469,6.67170190811157,42.9835205078125,9.15970611572266,0.0,7.47892236709595,2.8873,22.0,35.0064659118652,1767.25537109375,13.0224313735962,0.0,106.0,2106.3349609375,0.0,1.0,3012.64428710938,7.78111124038696,48.3558616638184,0.0,5.13685703277588,3159.61279296875,40.0,3.0,6.54452657699585,0.0,0.0,2657.23706054688,4.99063062667847,0.172241374850273,0.437804162502289,3.50111675262451,0.0,4.25141477584839,-0.105069108307362,1.0,2.78763628005981,0.0,531.740356445312,0.0,-0.0434490218758583,0.0,1.88708662986755,0.114865086972713,0.0169341918081045,0.5,0.0,-0.0619923993945122,210.070877075195,0.0,1.23440515995026,0.0,0.397708564996719,0.0,609.760620117188,7.0,0.0,30.1048355102539,2.55100011825562,0.0,0.305813610553741,276.0,0.0897882133722305,-0.344745934009552,0.0,0.196149662137032,-0.0214454624801874,0.0,1.31061720848083,4.0,0.0564989633858204,0.0,2.0,0.482896149158478,0.0,0.0,1.0,0.983065783977509,1.0,0.0,3.0,0.0,0.694186389446259,0.134825050830841,0.782561421394348,0.0,1.0,0.0342114642262459,48.3730239868164,0.0,32.98,1.0,0.0,1.0,203.100128173828,228.956268310547,8.0,10.0093469619751,0.0,0.0,0.0,0.0,10.9025850296021,15.4046936035156,1.00248289108276,0.333333343267441,0.0,0.866161823272705,0.0,0.0,98.2141036987305,0.319504827260971,12.0,0.0,0.0,0.0,31.9720726013184,0.0,0.675817728042603,1.0,85.2199
-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%2C1-5H3,18.0,412.318989753723,33.0,3.0,6.0,0.145988583564758,2.5715000629425,11.8900003433228,1.0,1.29490005970001,2.0,26.0740740740741,0.0,2.23819994926453,11.8231449442522,1.0,4.0,3.29401206970215,5.55555555555556,8.0,2882.0,4.55084323883057,18.0,0.0,6.04439401626587,0.0,6.61261224746704,3568.05004882812,1.0,0.293621063232422,22.6695079803467,233.412857055664,174.0,1.07377099990845,-498.939270019531,0.399128586053848,13.1529150009155,8.65117359161377,18.0,0.125,375.888336181641,0.0,10.6930046081543,-23.0354442596436,13.0,0.0,0.0,0.0,-0.312450170516968,0.0,,4.98966073989868,614.000122070312,15.0,0.142857149243355,1312.47595214844,0.0,0.0,5.0,26.6661224365234,0.0,0.0,0.0,0.0,23.5348052978516,60.0,0.0,15.9770956039429,8.0,26.0740737915039,0.239805370569229,2.61836624145508,0.258224993944168,5.0,0.0,14.0339326858521,11.8231449127197,0.583110213279724,36.0,12.0767431259155,5.55555534362793,0.222222222222222,0.0,0.0,0.0,0.0,10.6349401473999,197.797073364258,0.115501679480076,0.0,0.0,9.35653400421143,-422.8076171875,41.0926246643066,36.0,0.0,0.41875022649765,-19.5205345153809,0.0,36.043384552002,6.97695541381836,38.3251991271973,5.64126348495483,5.43442344665527,55.0962257385254,1.0,9.21645927429199,14.1973075866699,64.3180313110352,49.4696922302246,0.0,15.0096607208252,6.6296,36.0,67.7602233886719,2615.98291015625,20.0422172546387,0.0,174.0,3158.73413085938,0.0,1.0,4672.23779296875,11.686375617981,75.2233734130859,0.0,5.85383319854736,5420.6611328125,65.0,3.99000000953674,8.31336688995361,2.0,0.0,5398.64599609375,6.05711126327515,0.49361190199852,0.482567876577377,4.57508230209351,0.0,21.5527992248535,-0.286703169345856,0.857142865657806,3.44843506813049,0.534522473812103,797.943237304688,0.0,0.0766535773873329,1.0,2.15418767929077,-0.0742662027478218,0.0583773143589497,0.461538463830948,0.0,0.14710733294487,380.587249755859,0.0,1.47931492328644,0.0,0.39358189702034,0.0,1811.41528320312,12.0,0.0,49.7015686035156,3.85999989509583,0.0,0.27544167637825,698.0,0.0841758325695992,-0.588779389858246,0.0,0.174879387021065,-0.0271832589060068,0.0,2.02921557426453,10.0,0.137307420372963,0.0,5.0,0.659648358821869,0.0,0.0,5.0,0.94162267446518,0.0,0.0,8.0,2.0,0.724558293819427,0.219705000519753,1.54880332946777,0.0,2.0,0.0314676836133003,135.609893798828,0.0,59.59,2.0,0.0,0.0,520.311645507812,1112.20910644531,8.0,22.5972175598145,0.0,0.0,0.0,0.0,10.734148979187,33.7646026611328,0.98686808347702,0.0,0.0,0.0,0.0,0.0,141.991592407227,0.221201434731483,12.0,2.0,0.0,0.0,15.9969387054443,0.0,0.785512566566467,0.0,134.1029
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,6.0,263.214999198914,16.0,0.0,1.0,0.256897121667862,2.65409994125366,11.9984607696533,0.0,1.42720341682434,0.0,14.0625,0.0,2.65207195281982,6.07438016528926,0.0,2.0,2.82376384735107,3.76923076923077,1.0,457.0,2.13525128364563,6.0,0.0,5.0,0.0,7.04424667358398,721.059997558594,0.0,0.297480672597885,14.6236438751221,116.499122619629,76.0,0.949914276599884,-141.268493652344,4.28725719451904,10.7445840835571,2.89319920539856,6.0,0.0,80.9151229858398,0.0,3.31403422355652,-16.1605644226074,9.0,0.0,0.0,1.0,-0.312517106533051,0.0,94.8899993896484,4.79400968551636,404.376983642578,11.0,1.5,490.353271484375,0.0,0.0,4.0,17.9152603149414,0.0,0.0,0.0,0.0,12.1817979812622,23.0,0.0,7.54215383529663,5.0,14.0625,0.0680413842201233,0.73847758769989,0.201513916254044,7.0,0.0,6.54658079147339,6.07438039779663,0.164266422390938,16.0,5.4685206413269,3.76923084259033,0.3125,0.0,0.0,0.0,0.0,3.59786796569824,60.6816101074219,0.0504988767206669,0.0,1.0,2.32143664360046,-73.583381652832,30.7661056518555,16.0,0.0,0.284843176603317,-8.41765213012695,0.0,36.2293281555176,1.56483840942383,33.5265502929688,0.918375849723816,3.1469931602478,40.7328796386719,0.0,4.06688451766968,10.9382991790771,38.8331260681152,34.9819374084473,0.0,3.82047152519226,4.2636,16.0,28.1595859527588,999.094360351562,12.2479257583618,0.0,76.0,1106.96276855469,0.0,0.0,1447.74206542969,8.38210678100586,39.4378967285156,0.0,2.94686770439148,1386.08984375,31.0,1.89999997615814,7.03209018707275,0.0,0.0,1044.61938476562,5.3755087852478,0.433395177125931,0.588208138942719,2.69900560379028,0.0,1.65096366405487,-0.390625298023224,0.800000011920929,1.41643667221069,0.0,485.894165039062,0.0,0.355043709278107,0.0,0.955671787261963,-0.244541853666306,0.0671598017215729,0.444444447755814,0.0,0.0252142790704966,287.877868652344,0.0,0.682068347930908,0.0,0.554152131080627,0.0,631.621765136719,8.0,0.0,34.0758247375488,3.17499995231628,0.0,0.223659947514534,216.0,0.0240562614053488,-0.271213233470917,0.0,0.0633399710059166,-0.0310257356613874,0.0,1.53326976299286,3.0,0.245280534029007,0.176776692271233,5.0,0.117851130664349,0.0,0.0,5.0,0.932840168476105,0.0,0.0,5.0,3.0,0.776340067386627,0.310990422964096,0.941400945186615,0.0,0.0,0.0343944728374481,42.4876022338867,0.0,94.89,0.0,0.0,1.0,210.630310058594,255.413299560547,3.0,9.33163070678711,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,1.30202662944794,0.0,0.0,0.477427244186401,0.111803397536278,0.0,77.7763977050781,0.102062076330185,5.0,0.0,0.0,0.0,31.9734268188477,0.0,0.916809499263763,0.0,72.117
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.0,92.0529975891113,7.0,0.0,0.0,,-0.346500009298325,11.9939661026001,0.0,,0.0,5.14285714285714,0.0,0.106345199048519,2.34375,1.0,1.0,0.100116394460201,1.18518518518519,1.0,43.0,0.0185185186564922,5.0,0.0,3.80735492706299,0.0,0.120062246918678,79.0199966430664,1.0,0.203258097171783,,,30.0,0.0,,,6.5589337348938,0.0,5.0,0.0,,0.0,0.0,,4.0,0.0,0.0,0.0,-0.39732152223587,0.0,30.2099990844727,3.51624727249146,,7.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,5.11288404464722,4.0,0.144337564706802,3.4318516254425,1.0,5.14285707473755,0.102062076330185,,,2.0,0.0,2.55873084068298,2.34375,0.102062076330185,7.0,2.05209517478943,1.1851851940155,0.142857142857143,0.0,0.0,0.0,0.0,1.41861128807068,,,0.0,0.0,0.492799282073975,,7.24682807922363,7.0,0.0,,,0.0,8.54893779754639,0.20412415266037,7.99627590179443,0.0,0.492799282073975,9.32836818695068,0.0,0.594861328601837,,5.10656118392944,,0.0,0.20412415266037,1.0921,7.0,2.66418385505676,216.849029541016,3.62589764595032,0.0,30.0,229.107192993164,0.0,1.0,260.798461914062,1.91954565048218,13.0711717605591,0.0,,100.654312133789,11.0,1.78999996185303,1.13327074050903,0.0,0.0,39.8707580566406,0.659336924552917,0.315179973840714,,0.358319312334061,0.0,0.0,-0.123790875077248,1.0,0.084078885614872,0.333333343267441,,0.0,-0.113162949681282,0.0,0.0185185186564922,0.13036136329174,,0.5,0.0,-0.0509975180029869,,0.0,0.0,0.0,,0.0,,3.0,0.0,,1.057000041008,0.039283711463213,,44.0,0.0226804614067078,,0.0,0.00925925932824612,,0.0,0.20412415266037,1.0,,0.0,1.0,0.0,1.0,0.0,2.0,,0.0,0.0,1.0,0.0,,,,0.0,0.0,,,0.0,30.21,0.0,0.0,0.0,,,3.0,,0.0,0.0,0.0,0.0,3.30192732810974,2.82842707633972,0.0680413842201233,0.0,0.0,,0.0,0.0,7.91300010681152,0.0,0.0,0.0,0.0,0.0,16.0007247924805,0.0,,3.0,24.0955
-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,0.0,384.279990196228,18.0,0.0,0.0,0.266569197177887,3.03819990158081,11.9985313415527,4.0,1.23752617835999,0.0,11.7959183673469,0.0,9.6491298675537,2.72,0.0,1.0,17.0198230743408,0.783673469387755,0.0,450.0,28.459321975708,0.0,0.0,5.16992521286011,0.0,9.23065948486328,370.079986572266,0.0,0.26024717092514,6.60944604873657,377.493957519531,122.0,0.0,-518.890502929688,4.90416574478149,15.5745115280151,0.0,0.0,0.0,29.9820671081543,0.0,0.0,-58.6565704345703,6.0,0.0,0.0,0.0,-0.366466343402863,0.0,,7.07958555221558,107.972381591797,2.0,0.0,148.415222167969,7.0,2.38110160827637,0.0,8.06017303466797,0.235702261328697,3.0,0.272165536880493,0.0,13.2485589981079,45.0,0.226050779223442,8.20324802398682,0.0,11.7959184646606,1.37237286567688,1.54622972011566,0.299548774957657,0.0,0.0,9.24182987213135,2.72000002861023,3.53014969825745,21.0,9.46549034118652,0.83044981956482,0.0,0.0,0.0,7.0,0.0,7.89039039611816,183.260604858398,0.23394238948822,0.0,0.0,6.4073224067688,-251.903884887695,10.3220348358154,21.0,0.0,0.338315784931183,-28.4757919311523,0.0,72.7637405395508,4.55419635772705,35.3263473510742,2.80892705917358,9.21731758117676,76.604736328125,5.0,16.6110553741455,3.08336496353149,151.378875732422,26.3224067687988,0.0,28.1779117584229,4.4527,21.0,126.906349182129,2325.69873046875,13.7322540283203,0.0,122.0,3141.54858398438,0.0,1.0,5466.4765625,8.02175521850586,36.995964050293,0.0,1.97985148429871,5422.49462890625,23.0,1.67999994754791,8.96680164337158,0.0,0.0,3179.0166015625,9.29954814910889,0.476218432188034,0.454775869846344,7.39456701278687,0.0,10.3828754425049,-0.0604964196681976,0.5,5.76122808456421,0.0,459.143920898438,10.324803352356,-0.0944367721676826,2.0,3.93559432029724,-0.0868241041898727,0.0542208701372147,0.333333343267441,0.0,-0.169190511107445,-269.521575927734,0.0,2.25379371643066,0.0,0.444434463977814,0.136082768440247,667.305725097656,5.0,0.157134845852852,66.7167434692383,3.03200006484985,0.182427614927292,0.777590394020081,197.0,1.07180058956146,-1.06884968280792,0.0,2.98768639564514,-0.120825208723545,0.0,2.81774926185608,0.0,0.166993767023087,0.291666656732559,1.0,2.49078512191772,0.0,0.0,1.0,0.945779144763947,0.0,0.857122421264648,0.0,1.0,0.222409620881081,0.0998816192150116,0.305716812610626,0.0,0.0,0.0166029501706362,13.933500289917,0.0,12.53,0.0,0.0,0.0,52.4169578552246,72.0505905151367,0.0,3.91294288635254,0.0,0.0,0.0,0.0,0.0,0.0,2.86007118225098,0.0,0.0,1.32343566417694,0.324377715587616,0.0,73.127197265625,2.7668342590332,2.0,0.0,0.0,1.02878987789154,34.9749450683594,0.0,0.609761774539948,4.0,75.619
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,124.097996711731,10.0,2.0,1.0,0.49388512969017,1.94889998435974,11.8999996185303,0.0,1.24351155757904,0.0,8.1,0.0,1.14101088047028,2.56,0.0,1.0,2.11472511291504,2.28571428571429,3.0,109.0,1.65225005149841,0.0,0.0,4.32192802429199,0.0,3.79821109771729,486.010009765625,1.0,0.155949324369431,6.43307018280029,95.9307022094727,50.0,0.94494080543518,-57.1691436767578,23.4749660491943,9.56506633758545,3.57165241241455,0.0,0.0,25.0297298431396,0.0,2.40187382698059,-16.0679721832275,4.0,0.0,2.0800838470459,0.0,-0.294357568025589,0.0,17.0699996948242,4.75880908966064,288.937438964844,4.0,0.0,172.189987182617,0.0,0.0,3.0,9.16585540771484,0.0,1.0,0.0,0.0,7.77602100372314,11.0,0.0,4.49480056762695,0.0,8.10000038146973,0.0589255653321743,0.993223190307617,0.285629451274872,0.0,0.0,5.01850748062134,2.55999994277954,0.235702261328697,10.0,2.60683298110962,2.28571438789368,0.0,0.0,0.0,0.0,0.0,2.82353281974792,36.9206695556641,0.154393345117569,0.0,0.0,1.02022004127502,-22.0025825500488,16.2628974914551,10.0,0.0,0.346178650856018,-6.18405055999756,0.0,10.7744693756104,0.888071179389954,10.3320922851562,0.0,1.60760700702667,15.6641836166382,0.0,3.65504050254822,3.60237288475037,11.6641836166382,47.5312232971191,0.0,3.25038290023804,2.3218,10.0,10.3283681869507,578.768005371094,6.8998122215271,0.0,50.0,642.936950683594,0.0,0.0,873.716613769531,3.69568800926208,25.9771022796631,0.0,1.8374742269516,624.490844726562,24.0,2.33999991416931,3.97477006912231,0.0,0.0,376.789611816406,1.81756365299225,0.124263778328896,0.494077652692795,1.66589295864105,0.0,0.5,-0.0354303121566772,0.333333343267441,0.580510377883911,0.0,337.3369140625,1.0,-0.0288949124515057,2.0,0.415213376283646,0.0151210743933916,0.123500026762486,0.25,0.0,-0.0129277408123016,193.006744384766,3.0,0.0,0.0,0.40325528383255,0.0,229.359130859375,3.0,0.0,25.2338275909424,1.98199999332428,0.0,0.249256014823914,70.0,0.0360843911767006,-0.148542150855064,0.0,0.122984565794468,-0.0417492911219597,0.0,1.78445708751678,0.0,0.261582762002945,0.25,1.0,0.0,1.0,0.0,1.0,0.876499950885773,0.0,0.0,0.0,0.0,0.750743985176086,0.16998291015625,0.447399944067001,0.0,0.0,0.0238155741244555,12.0222501754761,0.0,17.07,0.0,1.0,0.0,111.202819824219,66.2704467773438,0.0,3.52764582633972,0.0,0.0,0.0,0.0,1.5,4.1601676940918,1.49456429481506,0.0,2.0800838470459,0.641661167144775,0.25,0.0,42.6464004516602,0.0,2.0,0.0,0.0,0.0,15.9949169158936,0.0,0.649446964263916,2.0,41.779
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,6.0,114.082997322083,9.0,0.0,0.0,0.438508450984955,-0.291900008916855,11.8500003814697,0.0,1.09454798698425,0.0,7.11111111111111,0.0,0.257719904184341,3.2396694214876,0.0,1.0,0.228162154555321,2.0,0.0,90.0,0.194155588746071,6.0,0.0,4.16992521286011,0.0,0.0852056071162224,252.020004272461,0.0,0.114253610372543,7.43011093139648,93.1339340209961,40.0,0.0,-74.0500259399414,9.4161205291748,7.47901391983032,1.15470051765442,6.0,0.0,18.1299915313721,1.0,0.63245552778244,-15.8024129867554,6.0,0.0,0.0,0.0,-0.348693430423737,0.0,35.25,4.69465160369873,261.294464111328,8.0,0.0,207.753082275391,0.0,0.0,1.0,17.7102870941162,0.0,0.0,0.0,0.0,6.69023466110229,9.0,0.0,4.3256983757019,1.0,7.11111116409302,0.0833333358168602,0.0965065509080887,0.213358893990517,2.0,0.0,3.53414583206177,3.23966932296753,0.142258897423744,9.0,2.7127788066864,2.0,0.111111111111111,0.0,0.0,0.0,0.0,1.73736357688904,33.0093154907227,0.0129885757341981,0.0,0.0,1.37377345561981,-26.245433807373,11.0948629379272,9.0,0.0,0.130014285445213,-5.60082387924194,0.0,10.1344566345215,0.686886727809906,9.8303689956665,0.117851130664349,0.901047587394714,11.9965543746948,0.0,0.937443673610687,5.74832391738892,9.99655437469482,42.9733390808105,0.0,1.06903564929962,1.2774,9.0,4.49827718734741,398.635314941406,5.29499959945679,0.0,40.0,424.212524414062,0.0,0.0,507.394927978516,2.72241473197937,20.2231369018555,0.0,1.58528017997742,383.210327148438,18.0,2.00999999046326,1.77315974235535,1.0,0.0,151.576354980469,1.11580193042755,0.165842816233635,0.534099817276001,0.603910386562347,0.0,0.333333343267441,-0.0894230082631111,1.0,0.368831038475037,0.0,311.455078125,0.0,0.00474289432168007,0.0,0.133322894573212,0.000949233944993466,0.121246881783009,0.5,0.0,-0.0266120228916407,168.160537719727,0.0,0.0226804614067078,0.0,0.4304338991642,0.0,281.803100585938,5.0,0.0,33.5126991271973,0.564000010490417,0.0,0.26277220249176,77.0,0.0277777779847383,-0.208928018808365,0.0,0.027377737686038,-0.0445856265723705,0.0,0.492799282073975,2.0,0.156082570552826,0.0,2.0,0.0,0.0,0.0,2.0,0.878753125667572,0.0,0.0,1.0,1.0,0.73722779750824,0.330239415168762,0.586163759231567,0.0,1.0,0.0499685890972614,9.82044506072998,0.0,35.25,0.0,0.0,0.0,92.6101837158203,73.6335983276367,4.0,6.27702903747559,0.0,0.0,0.0,0.0,3.30192732810974,5.65685415267944,0.164266422390938,0.0,0.0,3.55645203590393,0.0,0.0,41.1491012573242,0.0,6.0,0.0,0.0,0.0,15.9949169158936,0.0,0.791590929031372,0.0,37.4064
-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%29,0.0,269.198999404907,16.0,4.0,0.0,0.209964796900749,1.00870001316071,11.9962921142578,0.0,1.42450034618378,3.0,16.0,0.0,1.0506591796875,9.07407407407407,1.0,5.0,1.03830122947693,7.8641975308642,3.0,572.0,0.658185184001923,0.0,0.0,5.0,0.0,1.01747572422028,849.080017089844,1.0,0.372496455907822,14.3240098953247,172.324157714844,66.0,0.382096260786057,-286.000244140625,4.00630474090576,9.9521827697754,2.21705102920532,0.0,0.0,102.880073547363,0.0,0.550321221351624,-34.5286827087402,11.0,0.0,0.0,0.0,-0.348567008972168,0.0,128.529998779297,4.37999153137207,407.926483154297,4.0,0.5,677.02099609375,0.0,0.0,3.0,24.2470283508301,0.0,0.0,0.0,0.0,12.4413108825684,18.0,0.0,7.57582759857178,9.0,16.0,0.0,1.38084650039673,0.208024114370346,16.0,0.0,5.98407554626465,9.0740737915039,0.0,15.0,4.6312837600708,7.86419773101807,0.6,0.0,0.0,0.0,0.0,2.20580697059631,99.9912109375,0.0964008271694183,0.0,1.0,1.25796437263489,-165.95182800293,35.5477256774902,15.0,0.0,0.420789033174515,-20.0352916717529,0.0,37.3637847900391,0.801126778125763,34.5287055969238,0.507341325283051,2.32490611076355,38.7902221679688,0.0,2.19573354721069,9.96342468261719,33.8709602355957,124.32852935791,0.0,1.00084137916565,2.8301,15.0,26.2208728790283,846.255432128906,11.568244934082,0.0,66.0,864.719360351562,0.0,0.0,946.649291992188,7.30654335021973,39.8202743530273,0.0,2.97973942756653,897.845947265625,34.0,1.46000003814697,5.81087112426758,1.0,0.0,728.679748535156,4.6453914642334,0.619730472564697,0.544661521911621,3.03185987472534,0.111111111938953,0.0,-0.526826977729797,0.833333313465118,2.16668128967285,0.942809045314789,455.922119140625,0.0,0.434124976396561,1.0,1.51986491680145,-0.296094715595245,0.214266940951347,0.454545468091965,0.0,0.043993778526783,235.602340698242,0.0,0.960879385471344,0.0,0.459049791097641,0.0,963.021301269531,10.0,0.0,58.7757110595703,0.861000001430511,0.0,0.296982288360596,260.0,0.0,-0.492890864610672,0.0,0.0,-0.059506494551897,0.0,1.215451836586,0.0,0.224417462944984,0.176776692271233,7.0,0.0,0.0,1.0,7.0,0.785733044147491,0.0,0.0,9.0,2.0,0.703017711639404,0.271681308746338,1.16677343845367,0.0,1.0,0.0417871624231339,47.5609321594238,0.0,128.53,1.0,0.0,2.0,236.699615478516,392.841888427734,0.0,14.069354057312,0.0,1.0,0.0,0.0,2.94168281555176,1.59054148197174,0.527374505996704,0.0,0.0,0.840669095516205,0.05592967197299,0.0,69.2175979614258,0.0,0.0,0.0,0.0,0.0,31.9730739593506,1.0,0.66236400604248,1.0,72.0123
-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%29,24.0,670.577987670898,50.0,4.0,6.0,0.0869698524475098,3.89560008049011,11.9989995956421,0.0,1.2945818901062,2.0,41.1694101508916,0.0,3.86987400054932,18.5562130177515,0.0,9.0,4.62934112548828,11.2753019575177,6.0,11070.0,5.17037343978882,24.0,0.0,6.64385604858398,0.0,15.1756992340088,6959.10986328125,4.0,0.315388888120651,41.2171783447266,405.463470458984,264.0,0.622772395610809,-1394.31530761719,0.38422104716301,12.9707698822021,11.5299348831177,24.0,0.0,1704.87109375,0.0,5.55773210525513,-57.122932434082,22.0,0.0,0.0,0.0,-0.302183538675308,0.0,135.220001220703,6.05078554153442,747.060607910156,20.0,0.0,2569.005859375,0.0,0.0,4.0,46.3491744995117,0.0,0.0,0.0,0.0,36.053466796875,83.0,0.0,23.7607192993164,13.0,41.1694107055664,0.416666656732559,3.33480191230774,0.410289227962494,4.0,0.0,22.8451671600342,18.5562133789062,0.489859610795975,54.0,17.6946544647217,11.2753019332886,0.240740740740741,0.0,0.0,0.0,0.0,14.1782999038696,467.306396484375,0.0809080600738525,0.0,0.0,11.7683525085449,-1606.98193359375,65.89990234375,54.0,3.0,0.378339022397995,-65.8355560302734,0.0,67.9822845458984,7.80030679702759,74.1736373901367,6.47599363327026,9.18268394470215,92.9803619384766,1.0,12.594898223877,20.9714126586914,95.3260955810547,117.222282409668,0.0,16.6603031158447,7.1504,54.0,93.827537536621,4259.51806640625,29.5560646057129,0.0,264.0,4974.62109375,0.0,0.0,7014.72900390625,17.9908847808838,111.224098205566,2.0,16.9109649658203,7452.73193359375,93.0,4.53999996185303,13.9675970077515,2.0,0.0,7174.6376953125,9.73105144500732,0.655428171157837,0.522298157215118,6.65281009674072,1.77920365333557,9.47722816467285,-0.405217409133911,1.0,4.62295722961426,0.0,1035.3017578125,0.0,0.0900684148073196,2.0,2.68895220756531,0.00338905141688883,0.101709179580212,0.5,0.0,0.018142132088542,341.597106933594,0.0,1.8893837928772,0.0,0.39394474029541,0.0,3963.3212890625,21.0,0.0,103.472106933594,2.77600002288818,0.0,0.351804792881012,1794.0,0.143186122179031,-1.20979285240173,0.0,0.170461356639862,-0.0495633333921432,0.0,5.20675182342529,8.0,0.0857325345277786,0.577350258827209,6.0,1.36602544784546,4.0,0.0,8.0,0.898290812969208,1.0,0.288675129413605,13.0,0.0,0.648195207118988,0.13160203397274,2.22902584075928,1.0,1.0,0.0402153618633747,480.977020263672,2.0,142.08,3.0,0.0,0.0,861.005310058594,2960.84106445312,16.0,53.4185371398926,0.0,0.0,4.0,0.0,0.0,47.9925193786621,2.14458537101746,0.300000011920929,0.0,0.13790038228035,0.0646305605769157,0.0,219.49870300293,0.376815944910049,24.0,0.0,0.0,0.0215435195714235,31.9735298156738,2.0,0.552463829517365,1.0,198.2655
-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%29,0.0,169.031997680664,11.0,2.0,0.0,0.218828082084656,-2.27539992332458,11.9887399673462,0.0,1.44626295566559,4.0,11.0,0.0,0.600189387798309,4.13265306122449,1.0,5.0,0.415953755378723,6.4,1.0,172.0,0.436566859483719,0.0,0.0,4.45943164825439,0.0,5.17744493484497,374.059997558594,2.0,0.347608089447021,7.3304386138916,139.767196655273,48.0,0.0,-218.245910644531,5.63370561599731,7.51550626754761,0.81649661064148,0.0,0.0,28.8350601196289,1.0,0.447213590145111,-42.1041831970215,6.0,0.0,0.0,0.0,-0.34190246462822,0.0,110.430000305176,3.17628955841064,226.199661254883,3.0,0.0,353.209869384766,0.0,0.0,1.0,18.5703907012939,0.0,0.0,0.0,0.0,9.06891441345215,10.0,0.0,4.82718563079834,4.0,11.0,0.0,1.14390313625336,0.192137390375137,11.0,0.0,5.32063627243042,4.13265323638916,0.0,10.0,2.48775053024292,6.40000009536743,0.4,0.0,0.0,0.0,0.0,0.99401694536209,51.1501579284668,0.156048387289047,0.0,1.0,0.849679350852966,-79.8707656860352,21.8544845581055,10.0,0.0,0.464972794055939,-15.4087352752686,0.0,20.1082782745361,0.5,18.8585510253906,0.0,1.95710682868958,19.4526996612549,1.0,1.2663459777832,4.77808427810669,14.1803245544434,182.825637817383,0.0,1.49401688575745,-2.3629,10.0,11.9146118164062,320.873901367188,6.45099401473999,0.0,48.0,334.27685546875,0.0,0.0,390.214263916016,3.6778712272644,24.7395153045654,2.0,1.40845131874084,296.321807861328,23.0,1.35000002384186,3.14623141288757,3.0,0.0,202.070739746094,1.44459998607635,0.424832373857498,0.557343363761902,0.691696107387543,1.44224953651428,1.0,-0.145805135369301,1.0,0.470166146755219,0.0,183.141220092773,0.0,-0.0699492841959,1.0,0.153764322400093,0.0819326117634773,0.499568819999695,0.5,0.0,-0.0518928803503513,86.4324722290039,0.0,0.0,0.0,0.423946797847748,0.0,571.455749511719,5.0,0.0,60.6745758056641,-3.4210000038147,0.0,0.381912171840668,96.0,0.0,-0.596354305744171,0.0,0.0,-0.115049168467522,0.0,2.12969565391541,0.0,0.176452904939651,0.353553384542465,3.0,0.235702261328697,0.0,0.0,4.0,0.500431180000305,0.0,0.0,4.0,0.0,0.618087828159332,0.238860666751862,0.965141654014587,0.0,2.0,0.0507433712482452,13.8064975738525,0.0,114.88,2.0,0.0,0.0,82.7815780639648,129.263107299805,0.0,6.79614782333374,0.0,0.0,0.0,0.0,1.0,2.14913988113403,0.78572165966034,0.0,0.0,0.527174532413483,0.0866458714008331,0.0,30.2665996551514,0.0215165745466948,0.0,0.0,0.0,0.0,30.973762512207,2.0,0.824596881866455,2.0,39.7369
-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,0.0,372.848990440369,19.0,0.0,0.0,,2.18950009346008,11.9985237121582,8.0,,0.0,10.6875,0.0,12.5450944900513,2.16659725114536,0.0,1.0,24.64528465271,0.532778355879292,0.0,487.0,45.2098960876465,0.0,0.0,5.24792766571045,0.0,4.79391002655029,682.070007324219,0.0,0.222841307520866,,,146.0,0.0,,,15.3964710235596,0.0,0.0,0.0,,0.0,0.0,,6.0,0.0,0.0,0.0,-0.368348956108093,0.0,,6.58268308639526,,0.0,0.0,,6.0,4.24264049530029,0.0,,0.235702261328697,4.0,0.272165536880493,0.0,13.3259086608887,52.0,0.332731068134308,8.7538890838623,0.0,10.6875,1.81926953792572,,,0.0,0.0,10.4098844528198,2.16659736633301,5.06830549240112,24.0,11.3044548034668,0.556454539299011,0.0,0.0,0.0,6.0,0.0,10.4902906417847,,,0.0,0.0,9.641770362854,,13.1816558837891,24.0,0.0,,,0.0,66.0509872436523,8.33706760406494,36.3746070861816,6.49593925476074,10.9981689453125,83.6529998779297,8.0,21.5813236236572,,157.730728149414,,0.0,39.3119506835938,3.6169,24.0,121.165084838867,2594.73486328125,13.8304109573364,0.0,146.0,3702.02880859375,0.0,1.0,7049.88916015625,8.82083415985107,40.3363456726074,0.0,,6667.2470703125,27.0,2.00999999046326,10.5929927825928,0.0,0.0,3439.91674804688,11.8798761367798,0.448498070240021,,10.7377500534058,0.0,15.1073951721191,-0.0744523406028748,0.5,9.60616397857666,0.0,,14.2231502532959,-0.0909023880958557,0.0,8.11858654022217,-0.083433449268341,,0.333333343267441,0.0,0.00487554026767612,,0.0,6.17511653900146,0.0,,0.136082768440247,,5.0,0.157134845852852,,3.62100005149841,0.299524575471878,,218.0,1.60615527629852,,0.0,4.93665933609009,,0.0,3.24059462547302,0.0,,0.363835453987122,1.0,2.95951294898987,0.0,0.0,1.0,,0.0,1.05193185806274,0.0,1.0,,,,0.0,0.0,,,0.0,12.53,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,3.49854326248169,0.0,0.0,,0.431528240442276,0.0,72.0134963989258,3.65404272079468,0.0,0.0,0.0,1.40789258480072,34.9739608764648,0.0,,4.0,75.941
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,11.0,138.104996681213,11.0,0.0,1.0,0.423157691955566,0.524800002574921,11.9884614944458,0.0,1.48333430290222,0.0,7.63888888888889,0.0,0.427669137716293,3.1640625,1.0,1.0,0.560443699359894,1.45124716553288,0.0,140.0,0.575951874256134,11.0,0.0,4.45943164825439,0.0,0.275415033102036,251.020004272461,0.0,0.155511900782585,7.00083255767822,114.225296020508,56.0,0.0,-96.6865921020508,14.2684440612793,8.81666374206543,0.0,10.0,0.0,18.3963642120361,0.0,0.0,-19.0277309417725,5.0,0.0,0.0,0.0,-0.358216941356659,1.0,,5.16640186309814,228.447845458984,11.0,0.0,193.370849609375,0.0,0.0,0.0,20.2199592590332,0.0,0.0,0.0,0.0,7.68179845809937,15.0,0.0,5.37700986862183,0.0,7.63888883590698,0.151374712586403,2.0573562409254e-08,0.367737174034119,0.0,2.0,4.61657905578613,3.1640625,0.27130451798439,12.0,3.93315386772156,1.451247215271,0.0,0.0,0.0,0.0,0.0,3.25998306274414,39.1419410705566,2.93873059220573e-09,0.0,0.0,2.51337766647339,-33.1318969726562,8.97244930267334,12.0,0.0,0.447957038879395,-6.52029275894165,1.0,12.1344566345215,1.37143313884735,12.6644620895386,0.810480415821075,1.44017744064331,17.1627388000488,0.0,2.34362530708313,4.42636632919312,16.7162055969238,83.1758880615234,0.0,3.03280854225159,1.9404,12.0,10.1624612808228,590.447570800781,5.85852861404419,0.0,56.0,676.504638671875,0.0,1.0,898.187866210938,3.40477132797241,22.4095516204834,0.0,2.57446622848511,784.773254394531,18.0,2.23000001907349,2.35225987434387,1.0,0.0,408.595733642578,1.6114194393158,0.139180034399033,0.538959980010986,1.08810913562775,0.0,2.38110160827637,-0.0531811341643333,0.666666686534882,0.688445866107941,0.0,259.497253417969,0.0,-0.05316162109375,0.0,0.288767278194427,0.0537345707416534,0.242726609110832,0.400000005960464,0.0,-0.0138701153919101,114.222549438477,0.0,0.136331960558891,0.0,0.496417254209518,0.0,290.057434082031,4.0,0.0,39.2476921081543,0.582000017166138,0.0,0.333335995674133,99.0,0.0455728359520435,-0.282153964042664,0.0,0.0585863515734673,-0.0555273480713367,0.0,0.538451671600342,1.0,0.257407873868942,0.0,2.0,0.164266422390938,0.0,0.0,2.0,0.757273375988007,0.0,0.0,0.0,0.0,0.666664004325867,0.224197134375572,0.564301192760468,0.0,1.0,0.0590065494179726,11.3955307006836,0.0,33.12,1.0,0.0,0.0,78.2829437255859,66.2630004882812,6.0,6.92883729934692,0.0,0.0,0.0,0.0,6.28816270828247,8.30252838134766,0.203784748911858,0.0,0.0,8.78074836730957,0.0,0.0,48.4634017944336,0.0330676548182964,7.0,0.0,0.0,0.0,15.9949178695679,1.0,0.845885992050171,0.0,43.4078
-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%2C1-5H3,6.0,348.297993659973,26.0,7.0,1.0,0.18924942612648,0.671299993991852,11.9966526031494,1.0,1.47600197792053,4.0,22.2908093278464,0.0,1.98592889308929,10.518626734843,0.0,3.0,2.76845836639404,6.84297520661157,6.0,1838.0,3.27676630020142,6.0,0.0,5.70043992996216,0.0,0.450643688440323,2831.06005859375,1.0,0.355867147445679,20.0885772705078,118.021820068359,128.0,1.21443164348602,-209.691833496094,0.0323376506567001,11.4770097732544,8.29400444030762,6.0,0.0,237.295791625977,0.0,3.66860318183899,-12.4557409286499,13.0,0.0,1.25394332408905,0.0,-0.357665508985519,0.0,,5.37713670730591,571.545715332031,11.0,0.333333343267441,1015.47723388672,0.0,0.0,5.0,20.6738967895508,0.0,1.0,0.0,0.0,19.1564903259277,36.0,0.0833333358168602,12.3585033416748,11.0,22.2908096313477,0.341746121644974,1.88524770736694,0.233523890376091,15.0,0.0,11.2638339996338,10.518627166748,0.58547580242157,27.0,8.24679946899414,6.84297513961792,0.407407407407407,0.0,0.0,0.0,0.0,6.59945154190063,81.3840179443359,0.093846745789051,0.0,0.0,5.44810819625854,-144.5966796875,46.012622833252,27.0,2.0,0.465915739536285,-8.58907508850098,0.0,35.1711349487305,3.42977714538574,33.5521278381348,2.35743975639343,3.76538276672363,48.5775451660156,0.0,5.82337999343872,13.5121669769287,48.7147789001465,36.2717247009277,0.0,8.36481475830078,5.2961,27.0,44.4380416870117,1804.31591796875,17.5257148742676,0.0,128.0,2036.77319335938,0.0,1.0,2716.19311523438,10.2846794128418,64.0433731079102,0.0,4.69116258621216,2633.35693359375,58.0,3.0,8.59356117248535,0.0,0.0,2486.84521484375,5.25954675674438,0.504750072956085,0.51215535402298,3.76683783531189,0.0,3.14734530448914,-0.359530836343765,0.857142865657806,2.75987672805786,0.63245552778244,653.295837402344,1.43721640110016,0.168061748147011,1.0,1.45630633831024,-0.08365797996521,0.0526006817817688,0.461538463830948,0.0,0.001594407716766,453.523895263672,4.0,0.880886435508728,0.0,0.497930854558945,0.0,1225.16906738281,12.0,0.0,33.129638671875,4.70800018310547,0.0360843911767006,0.171153381466866,551.0,0.135100573301315,-0.304091781377792,0.0,0.190714806318283,-0.0180631186813116,0.0,2.35205149650574,3.0,0.200254559516907,0.25,6.0,0.302749425172806,0.0,0.0,6.0,0.947399318218231,0.0,0.0,11.0,2.0,0.828846633434296,0.254472017288208,1.47262907028198,1.0,0.0,0.0299809593707323,97.7055587768555,0.0,67.31,0.0,0.0,1.0,394.119384765625,700.240112304688,3.0,14.2560482025146,0.0,0.0,0.0,0.0,9.3908166885376,8.84151935577393,1.64336168766022,0.5,1.70902669429779,0.642369091510773,0.144337564706802,0.0,106.582000732422,0.0785050094127655,5.0,0.0,0.0,0.0,31.9720726013184,0.0,0.828975439071655,5.0,107.62
-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%2C1-2H3,6.0,308.203991889954,24.0,11.0,2.0,0.175373822450638,-1.27579998970032,11.8900003433228,0.0,1.44373798370361,4.0,20.3136,0.0,0.736499011516571,12.3688888888889,0.0,3.0,1.02304577827454,7.42439737034332,8.0,1767.0,1.18211340904236,6.0,0.0,5.58496236801147,0.0,1.62766563892365,2473.05004882812,0.0,0.15946426987648,20.0398807525635,124.789985656738,110.0,0.0625,-269.181427001953,1.75804543495178,9.76204872131348,3.93795084953308,6.0,0.0,194.05680847168,0.0,1.04504311084747,-29.4709091186523,16.0,0.0,0.0,0.0,-0.378762751817703,0.0,46.1500015258789,5.0154275894165,551.660217285156,8.0,1.78301441669464,1189.97277832031,0.0,0.0,2.0,25.9971752166748,0.0,0.0,0.0,0.0,17.0373229980469,29.0,0.117851130664349,11.846866607666,13.0,20.3136005401611,0.222222223877907,1.34846448898315,0.222013667225838,12.0,0.0,9.20195770263672,12.3688888549805,0.312285453081131,25.0,7.28209543228149,7.42439746856689,0.52,0.0,0.0,0.0,0.0,5.86873388290405,84.4142150878906,0.0672890469431877,0.0,0.0,4.37867212295532,-182.087829589844,42.3762092590332,25.0,0.0,0.438211113214493,-19.9356021881104,0.0,27.8723449707031,3.17443227767944,28.3209190368652,2.29109382629395,1.79911375045776,34.0953903198242,0.0,2.95090103149414,14.2422885894775,32.8735809326172,81.1078033447266,0.0,3.88759779930115,3.7177,25.0,30.9851036071777,1229.59497070312,14.9741163253784,0.0,110.0,1352.02099609375,0.0,1.0,1695.08544921875,8.99367046356201,57.4537887573242,0.0,4.44912719726562,1634.99267578125,54.0,3.0,5.85506391525269,0.0,0.0,1428.64172363281,3.85796165466309,0.837394177913666,0.48851203918457,2.53094530105591,0.0,3.30192732810974,-0.519023835659027,1.0,1.64000129699707,0.0,595.342407226562,0.0,-0.0902837142348289,0.0,0.97466778755188,0.398305952548981,0.119902104139328,0.5,0.0,-0.283496201038361,426.870239257812,3.0,0.5744309425354,0.0,0.517014861106873,0.0,1459.15417480469,15.0,0.0,55.4680824279785,3.28099989891052,0.0294627826660872,0.18447770178318,644.0,0.0548540242016315,-0.397932350635529,0.0,0.0733043998479843,-0.0435670018196106,0.0,0.666666686534882,4.0,0.07382932305336,0.0,5.0,0.16666667163372,0.0,0.0,5.0,0.88009786605835,0.0,0.0,13.0,5.0,0.815522313117981,0.283022969961166,1.75914323329926,1.0,0.0,0.0384317636489868,88.5704650878906,0.0,46.15,0.0,0.0,0.0,373.170684814453,804.957336425781,2.0,17.5857944488525,0.0,0.0,0.0,0.0,14.9108333587646,11.9529457092285,0.321975260972977,0.0,0.0,0.443470031023026,0.0,0.0,93.1712036132812,0.0555555559694767,4.0,0.0,0.0,0.0,15.9989385604858,0.0,0.830688774585724,4.0,92.762
-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%2C2-6H3,0.0,276.205992698669,22.0,2.0,3.0,0.201241239905357,3.57159996032715,11.8900003433228,2.0,1.45028018951416,3.0,18.3402646502836,0.0,2.7825973033905,6.85714285714286,2.0,3.0,3.17688488960266,3.44047080126754,5.0,1112.0,3.44731330871582,0.0,0.0,5.45943164825439,0.0,12.756326675415,1939.03002929688,2.0,0.266077667474747,16.1728630065918,189.959899902344,116.0,2.43123912811279,-290.041137695312,0.0,9.98676204681396,4.64490032196045,0.0,0.0,158.948608398438,0.0,10.9791650772095,-28.6402797698975,12.0,0.0,1.94416129589081,0.0,-0.307410895824432,0.0,43.3699989318848,5.10097217559814,488.550811767578,4.0,0.0,745.945983886719,0.0,0.0,5.0,21.3903465270996,0.16666667163372,1.0,0.547409534454346,0.0,16.6543369293213,31.0,0.574761152267456,10.1956129074097,6.0,18.3402652740479,1.19974839687347,1.64357173442841,0.276504188776016,4.0,0.0,10.0808916091919,6.85714292526245,1.58842551708221,23.0,7.43176794052124,3.75308632850647,0.260869565217391,0.0,0.0,0.0,0.0,6.13484001159668,128.889831542969,0.10162528604269,0.0,0.0,4.42717266082764,-196.796020507812,32.2553825378418,23.0,0.0,0.371600151062012,-19.4327354431152,0.0,24.3234062194824,2.44903612136841,24.3283672332764,1.5067173242569,4.51125478744507,34.7670211791992,3.0,6.90394163131714,10.0574264526367,34.6530113220215,77.1850357055664,0.0,8.90266704559326,4.002,23.0,35.4274826049805,1442.08056640625,14.232816696167,0.0,116.0,1700.81274414062,0.0,0.0,2239.48461914062,7.88996887207031,53.1826171875,0.0,4.47186422348022,2048.52514648438,48.0,3.22000002861023,7.2760329246521,0.0,0.0,1889.79028320312,4.78406667709351,0.401483088731766,0.577396631240845,3.14935350418091,0.16666667163372,9.35554885864258,-0.188872843980789,1.0,2.0194628238678,0.70710676908493,601.32568359375,2.8096649646759,0.0511606745421886,5.0,0.970782160758972,-0.138853892683983,0.1137565523386,0.5,1.0,0.122402802109718,298.590911865234,3.0,0.482651710510254,0.0,0.501283407211304,0.16666667163372,1035.98718261719,11.0,0.512891709804535,50.0306243896484,3.71399998664856,0.458260327577591,0.279965966939926,413.0,0.636521816253662,-0.427467286586761,0.0,0.700114965438843,-0.0422105044126511,0.0,2.4996120929718,0.0,0.174209371209145,0.16666667163372,3.0,0.55313503742218,2.0,0.0,3.0,0.886243462562561,0.0,0.136082768440247,6.0,1.0,0.720034062862396,0.216402888298035,1.09938716888428,0.0,0.0,0.0315254367887974,68.8553771972656,0.0,43.37,0.0,1.0,0.0,331.486968994141,506.132354736328,0.0,14.5135793685913,0.0,0.0,0.0,0.0,1.44224953651428,9.47784423828125,1.81525766849518,0.0,0.822267234325409,0.328718990087509,0.16666667163372,0.0,88.9957962036133,0.311660498380661,3.0,0.0,0.0,0.096225045621395,15.9969291687012,0.0,0.69714480638504,3.0,87.21
-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%29,0.0,420.85399055481,22.0,4.0,0.0,0.145358383655548,2.3024001121521,11.9985313415527,0.0,1.42819905281067,2.0,20.0454545454545,0.0,3.22429609298706,8.203125,0.0,6.0,4.90218544006348,5.8641975308642,8.0,1093.0,5.57879543304443,0.0,0.0,5.45943164825439,0.0,5.3010458946228,834.119995117188,0.0,0.329573392868042,12.5274124145508,368.446563720703,108.0,0.0,-888.919494628906,5.62163352966309,12.2414646148682,0.0,0.0,0.142857149243355,79.7964935302734,0.0,0.0,-60.7701377868652,11.0,1.26491105556488,0.0,0.0,-0.351693719625473,0.0,,4.50638914108276,225.287139892578,3.0,0.0,543.531005859375,6.0,0.142857149243355,0.0,25.5707988739014,0.0,2.0,0.0,0.0,16.9662551879883,33.0,0.0,10.107720375061,6.0,20.0454540252686,0.0833333358168602,1.65059542655945,0.169723987579346,8.0,0.0,10.197247505188,8.203125,0.096225045621395,22.0,6.37867116928101,5.86419773101807,0.272727272727273,0.0,0.0,6.0,0.0,5.32336950302124,218.759124755859,0.131758689880371,0.0,0.0,4.01865530014038,-527.781433105469,24.424898147583,22.0,2.0,0.406034827232361,-36.0812797546387,0.0,71.2654113769531,1.89236259460449,36.0364608764648,1.57543420791626,4.30562496185303,93.1433334350586,2.0,6.83442640304565,8.75061416625977,64.3285522460938,146.668701171875,0.0,8.95526027679443,3.4734,22.0,73.8994979858398,1793.91076660156,15.6244707107544,0.0,108.0,2062.84008789062,0.0,1.0,2824.90795898438,8.30953311920166,46.019100189209,0.0,2.12620234489441,2818.267578125,36.0,1.24000000953674,9.16946220397949,2.0,0.0,2660.89453125,4.21295833587646,0.807415962219238,0.514202117919922,3.29059624671936,0.090909093618393,0.200000002980232,-0.551313102245331,0.833333313465118,2.07146501541138,0.0,447.065002441406,1.63299322128296,-0.0600395575165749,0.0,0.90849369764328,0.464929014444351,0.24702775478363,0.454545468091965,0.0,-0.301689743995667,-143.159408569336,0.0,0.776970624923706,0.0,0.507962107658386,0.0,1432.45043945312,10.0,0.0,86.340934753418,3.22199988365173,0.0,0.620558619499207,368.0,0.0500000007450581,-1.49716866016388,0.0,0.0577350258827209,-0.102352522313595,0.0,3.30108642578125,0.0,0.125199198722839,0.577350258827209,4.0,0.82495790719986,2.0,2.0,4.0,0.75297224521637,2.0,0.235702261328697,6.0,0.0,0.379441410303116,0.273887991905212,0.915445804595947,0.0,4.0,0.0430677905678749,36.5588035583496,0.0,74.06,4.0,0.0,0.0,133.76057434082,322.712677001953,0.0,15.1822443008423,0.0,2.0,0.0,0.0,4.58965730667114,4.25379085540771,4.0584545135498,0.333333343267441,3.08616375923157,0.0,0.841697573661804,0.0,92.5983963012695,0.50311952829361,0.0,0.0,0.0,0.168339520692825,34.9739608764648,2.0,0.753067851066589,0.0,91.0294
-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%2C1-4H3,6.0,373.331998825073,23.0,2.0,0.0,0.181520789861679,1.50629997253418,11.8500003814697,0.0,1.50877296924591,3.0,21.0434782608696,0.0,4.39034080505371,9.474609375,0.0,5.0,8.5475435256958,8.08080808080808,6.0,1358.0,7.79833030700684,6.0,0.0,5.52356195449829,0.0,2.26893973350525,1703.08996582031,2.0,0.24059484899044,18.394157409668,207.339218139648,110.0,1.44224953651428,-363.873321533203,1.08559620380402,12.5475435256958,3.15294861793518,6.0,0.0,229.445724487305,0.0,3.37373065948486,-26.0120983123779,12.0,0.0,0.0,1.0,-0.31956285238266,0.0,140.210006713867,5.93981695175171,471.896392822266,10.0,0.5,828.162231445312,0.0,0.0,4.0,21.8132705688477,0.0,0.0,0.0,0.0,17.5102252960205,30.0,0.0,10.6452827453613,10.0,21.043478012085,0.102062076330185,2.65668272972107,0.212825372815132,17.0,0.0,10.537223815918,9.474609375,0.0510310381650925,23.0,6.36388301849365,8.08080768585205,0.434782608695652,0.0,0.0,0.0,0.0,5.47923421859741,140.832183837891,0.144430801272392,0.0,1.0,3.17033576965332,-247.155731201172,43.5449676513672,23.0,0.0,0.459400773048401,-17.6683444976807,0.0,50.4915390014648,1.83502876758575,51.0366020202637,1.1878776550293,3.78741121292114,64.7498016357422,2.0,6.46712684631348,11.8227310180664,57.0192337036133,104.92790222168,0.0,6.43130207061768,5.504,23.0,61.1504821777344,1752.31420898438,16.746898651123,0.0,110.0,1942.80236816406,0.0,0.0,2543.615234375,12.3679504394531,57.2810325622559,0.0,3.91474342346191,2441.67797851562,47.0,2.00999999046326,12.6274166107178,1.0,0.0,2293.203125,8.74738883972168,0.473808616399765,0.544789433479309,7.94208669662476,0.5,0.47247040271759,-0.322112530469894,1.0,4.06097221374512,0.571428596973419,574.307739257812,0.0,0.221353486180305,0.0,2.92942762374878,-0.109405919909477,0.154479384422302,0.5,0.0,-0.14921361207962,264.557159423828,0.0,1.95559465885162,0.0,0.504582762718201,0.0,1192.03552246094,11.0,0.0,47.8253707885742,3.31399989128113,0.0,0.305253744125366,441.0,0.0320750139653683,-0.535710036754608,0.0,0.0278125647455454,-0.0382961332798004,0.0,2.93808770179749,1.0,0.13701120018959,0.380900830030441,7.0,0.348461717367172,0.0,0.0,7.0,0.845520615577698,0.0,0.102062076330185,10.0,2.0,0.694746255874634,0.232057869434357,1.21925616264343,0.0,1.0,0.0321144387125969,88.0924301147461,1.0,140.21,1.0,0.0,1.0,320.528839111328,562.517272949219,5.0,14.8163499832153,0.0,0.0,2.0,0.0,7.54321908950806,4.20838594436646,3.12832951545715,0.0,0.0,2.6629478931427,0.371539771556854,0.0,106.682998657227,0.0830857455730438,6.0,1.0,0.0,0.0120431939139962,31.9740772247314,0.0,0.83577811717987,2.0,101.0857
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,94.9279975891113,4.0,0.0,0.0,0.398324877023697,1.68799996376038,11.998706817627,0.0,2.02095031738281,2.0,4.0,0.0,0.0,1.33333333333333,2.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.0,0.0,2.84934401512146,13.0200004577637,0.0,0.201657861471176,2.42800378799438,176.825103759766,12.0,0.0,-48.8815460205078,28.8183193206787,7.83088684082031,0.0,0.0,0.0,3.83111977577209,0.0,1.0,-18.0858840942383,2.0,0.0,0.0,0.0,-0.148938372731209,0.0,0.0,5.76896047592163,110.907089233398,2.0,0.0,30.6591644287109,2.0,0.0,0.0,10.4713592529297,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,4.0,0.0,8.63997096089975e-10,0.390500366687775,4.0,0.0,1.73205077648163,1.33333337306976,0.0,3.0,0.0,,0.0,0.0,0.0,2.0,0.0,0.0,50.8782730102539,3.55846685451411e-10,0.0,0.0,0.0,-14.064793586731,3.0264139175415,3.0,0.0,0.650701820850372,-5.20389080047607,0.0,19.4255065917969,0.0,6.90347480773926,0.0,0.0,14.6162281036377,0.0,0.0,1.47986733913422,0.0,0.0,0.0,0.0,1.9352,3.0,0.0,162.377029418945,3.47489356994629,0.0,12.0,136.303680419922,0.0,0.0,101.137573242188,1.48744678497314,9.21358585357666,0.0,0.94813632965088,0.0,6.0,1.46000003814697,1.44464087486267,0.0,0.0,0.0,0.0,0.0571735762059689,0.799564301967621,0.0,0.0,0.0,-0.0317894145846367,1.0,0.0,0.0,287.732177734375,0.0,0.00320262531749904,1.0,0.0,0.0,0.0,0.5,1.0,0.0,-65.9180068969727,0.0,0.0,0.0,0.570684134960175,0.0,79.5407104492188,1.0,0.0,28.557243347168,1.93299996852875,0.0,0.614547491073608,9.0,0.0,-0.169885560870171,0.0,0.0,-0.0628566592931747,0.0,0.577350258827209,0.0,0.589040040969849,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.385452479124069,0.207124724984169,0.10655452311039,0.0,0.0,0.0363927260041237,1.40311598777771,0.0,0.0,0.0,0.0,0.0,31.9115390777588,8.82162857055664,0.0,3.01294708251953,0.0,0.0,0.0,0.0,0.0,0.0,0.454568654298782,0.0,0.0,23.1741695404053,0.0,0.0,20.460599899292,0.0,0.0,0.0,0.0,0.0,34.9701538085938,0.0,0.725713610649109,0.0,20.846
-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%2918,0.0,545.545986175537,22.0,0.0,0.0,0.0877137333154678,5.84999990463257,11.9985313415527,8.0,1.16490066051483,0.0,14.3520710059172,0.0,23.7589130401611,2.33333333333333,0.0,0.0,53.3493461608887,0.478710002519526,0.0,680.0,110.983833312988,0.0,0.0,5.45943164825439,0.0,34.2224998474121,214.119995117188,0.0,0.228884190320969,6.87090015411377,473.56787109375,172.0,0.0,-853.66650390625,3.34200167655945,17.4356994628906,0.0,0.0,0.0,33.4523048400879,0.0,0.0,-70.9697036743164,6.0,0.0,0.0,0.0,-0.189675450325012,0.0,0.0,9.8203125,0.0,0.0,0.0,0.0,12.0,25.576530456543,0.0,0.0,0.0,10.0,0.125,0.0,17.0,78.0,0.875,9.5,0.0,14.3520708084106,3.5625,1.77187514305115,0.311087131500244,0.0,0.0,12.25,2.33333325386047,11.3125,26.0,15.0,0.478709995746613,0.0,0.0,0.0,12.0,0.0,13.75,224.266525268555,0.257881075143814,0.0,0.0,11.8125,-404.269012451172,5.03999996185303,26.0,0.0,0.353641510009766,-33.6089706420898,0.0,114.553039550781,9.125,49.4208488464355,6.140625,19.625,133.881103515625,0.0,42.875,2.96157622337341,318.319915771484,0.0,0.0,86.328125,6.223,26.0,321.417358398438,4164.9453125,18.6067218780518,0.0,172.0,6187.4697265625,0.0,0.0,12246.8056640625,10.3033609390259,43.7599983215332,0.0,2.13744854927063,13292.548828125,22.0,1.24000000953674,13.6068620681763,0.0,0.0,6848.66748046875,17.2899150848389,0.602841317653656,0.410150408744812,15.9015398025513,0.0,0.0,0.102716021239758,0.5,13.7587175369263,0.0,473.56787109375,0.0,-0.126361042261124,0.0,10.7297611236572,-0.694082379341125,0.0,0.333333343267441,0.0,0.196705862879753,-473.56787109375,0.0,7.26495933532715,0.0,0.401108771562576,0.0,853.66650390625,5.0,0.125,70.9697036743164,6.35799980163574,0.941946685314178,1.0,232.0,4.06130933761597,-1.80262756347656,0.0,13.5892601013184,-0.149861738085747,0.0,5.0,0.0,0.126115366816521,0.75,0.0,6.40625,0.0,0.0,0.0,1.0,0.0,2.6875,0.0,0.0,0.0,0.0732738450169563,0.0,1.0,0.0,0.0,15.3650522232056,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.75434112548828,0.0,0.0,0.0,0.888375282287598,0.0,92.3588027954102,8.13638210296631,0.0,0.0,0.0,3.53702473640442,34.9799118041992,0.0,0.588476479053497,2.0,97.546
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,287.306000709534,17.0,9.0,0.0,0.28009632229805,0.0366000011563301,11.8900003433228,0.0,1.45257651805878,4.0,17.0,0.0,4.35928630828857,11.1111111111111,0.0,1.0,6.61626863479614,9.679012345679,6.0,616.0,6.42212295532227,0.0,0.0,5.08746290206909,0.0,0.00133956002537161,1577.05004882812,1.0,0.23543144762516,22.7057399749756,163.347702026367,68.0,0.300000011920929,-163.520278930664,7.72954368591309,14.1772222518921,5.55088710784912,0.0,0.0,171.905685424805,0.0,0.0,-17.2924518585205,10.0,0.0,0.0,0.0,-0.280452758073807,0.0,102.779998779297,5.45664978027344,470.413726806641,1.0,0.0,470.910705566406,0.0,0.0,3.0,13.0301523208618,0.0,0.0,0.0,0.0,12.9852809906006,18.0,0.0,8.18198013305664,12.0,17.0,0.0,0.93759572505951,0.161782443523407,17.0,0.0,6.1819806098938,11.1111106872559,0.0,16.0,4.15165042877197,9.67901229858398,0.75,0.0,0.0,0.0,0.0,2.78033018112183,103.523475646973,0.0412933342158794,0.0,1.0,1.81066012382507,-103.632850646973,37.95458984375,16.0,0.0,0.422893941402435,-10.9592885971069,0.0,41.8081436157227,1.46783006191254,41.0994491577148,0.640165030956268,1.43566012382507,53.7983322143555,0.0,2.03033018112183,18.0947532653809,38.7608604431152,28.257080078125,0.0,1.88832521438599,6.6944,16.0,38.7608604431152,1351.56762695312,14.117600440979,0.0,68.0,1428.52685546875,0.0,0.0,1628.00305175781,10.4593801498413,52.2554092407227,0.0,3.67339015007019,1614.37170410156,44.0,2.23000001907349,10.1684284210205,0.0,0.0,1500.91467285156,8.5757703781128,0.161327794194221,0.544809341430664,7.20456600189209,0.0,0.0,-0.123489819467068,1.0,5.49900245666504,0.0,605.504333496094,0.0,0.112704828381538,0.0,4.75669145584106,-0.0732213258743286,0.0445863045752048,0.5,0.0,-0.00128925079479814,307.066009521484,6.0,2.57790398597717,0.0,0.484873265028,0.0,634.430969238281,9.0,0.0,30.3226051330566,5.35799980163574,0.0,0.257743209600449,236.0,0.0,-0.258015513420105,0.0,0.0,-0.0272854287177324,0.0,0.926776707172394,0.0,0.235120132565498,0.176776692271233,4.0,0.0,0.0,0.0,4.0,0.955413699150085,0.0,0.0,12.0,0.0,0.742256760597229,0.347693175077438,0.743040978908539,2.0,0.0,0.0205600280314684,86.8788070678711,0.0,102.78,0.0,0.0,3.0,298.130065917969,298.445037841797,0.0,8.25800800323486,0.0,0.0,0.0,0.0,8.99300861358643,0.0,2.46598482131958,0.0,0.0,0.155428469181061,0.503367066383362,0.0,79.6408996582031,0.0,0.0,0.0,0.0,0.0,31.9740753173828,0.0,0.968055427074432,6.0,89.7045
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,92.0529975891113,7.0,1.0,0.0,0.441959112882614,0.862399995326996,11.789999961853,0.0,1.36950576305389,3.0,7.0,0.0,0.0680413842201233,4.16666666666667,2.0,2.0,0.0580769516527653,3.84,2.0,50.0,0.0240562614053488,0.0,0.0,3.80735492706299,0.0,0.743733763694763,154.020004272461,1.0,0.285360097885132,7.13775205612183,99.6448287963867,24.0,0.200000002980232,-70.4660263061523,4.36751317977905,6.08470726013184,2.0,0.0,0.0,14.9415559768677,0.0,0.81649661064148,-17.9702816009521,5.0,0.0,0.0,0.0,-0.31257238984108,0.0,26.2999992370605,3.96330833435059,265.103942871094,5.0,0.0,187.474060058594,0.0,0.0,1.0,12.9804983139038,0.0,0.0,0.0,0.0,5.69867038726807,5.0,0.0,3.30806040763855,3.0,7.0,0.0,0.210754841566086,0.121078833937645,7.0,0.0,2.30209517478943,4.16666650772095,0.0,6.0,1.47839784622192,3.83999991416931,0.5,0.0,0.0,0.0,0.0,0.696923434734344,36.345329284668,0.0295267812907696,0.0,0.0,0.20412415266037,-25.7023963928223,11.6196556091309,6.0,0.0,0.266643792390823,-6.55463838577271,0.0,8.54893779754639,0.0,6.99627590179443,0.0,0.492799282073975,7.77074480056763,0.0,0.40824830532074,6.06276655197144,5.99627590179443,59.5478019714355,0.0,0.20412415266037,0.7355,6.0,3.33209204673767,200.170608520508,4.30806064605713,0.0,24.0,184.141876220703,0.0,0.0,172.791488647461,2.10095357894897,15.7383441925049,0.0,0.864230692386627,132.582962036133,15.0,1.78999996185303,0.956172466278076,0.0,0.0,74.7263870239258,0.453263133764267,0.272876739501953,0.58952671289444,0.201184466481209,0.0,0.0,-0.183973640203476,0.666666686534882,0.0589255653321743,0.5,305.200988769531,0.0,0.0750105679035187,1.0,0.0,-0.0217447988688946,0.163257017731667,0.400000005960464,1.0,-0.00594064220786095,165.459121704102,0.0,0.0,0.0,0.513335287570953,0.0,257.940093994141,4.0,0.0,30.9507808685303,0.955999970436096,0.0,0.273187577724457,45.0,0.0,-0.193190559744835,0.0,0.0,-0.0492675602436066,0.0,0.288675129413605,0.0,0.403482526540756,0.0,2.0,0.0,1.0,0.0,2.0,0.836742997169495,0.0,0.0,3.0,1.0,0.726812422275543,0.387045800685883,0.513981342315674,0.0,0.0,0.0355875007808208,6.69952726364136,0.0,26.3,0.0,0.0,0.0,96.6963424682617,68.3809356689453,0.0,4.73462104797363,0.0,0.0,0.0,0.0,0.333333343267441,1.41421353816986,0.0481125228106976,0.0,0.0,3.40064716339111,0.0,0.0,26.3542995452881,0.0,1.0,0.0,0.0,0.0,15.9959173202515,0.0,0.741032481193542,0.0,26.83
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,56.019998550415,4.0,2.0,0.0,0.5,-0.89740002155304,11.9966878890991,0.0,1.42568898200989,2.0,4.0,0.0,0.0,3.0,0.0,2.0,0.0,4.0,2.0,10.0,0.0,0.0,0.0,3.0,0.0,0.805326759815216,69.0199966430664,0.0,0.0917550921440125,2.72589325904846,65.2450790405273,10.0,0.0,-51.3328475952148,17.9701633453369,4.58593988418579,0.0,0.0,0.0,5.29123258590698,0.0,0.0,-25.6664237976074,3.0,0.0,0.0,0.0,-0.418353050947189,0.0,40.4599990844727,3.43122100830078,200.65087890625,0.0,0.0,157.866027832031,0.0,0.0,0.0,21.5748500823975,0.0,0.0,0.0,0.0,3.41421365737915,1.0,0.0,1.91421353816986,1.0,4.0,0.0,0.390710473060608,0.275000661611557,4.0,0.0,1.0,3.0,0.0,3.0,0.5,4.0,0.333333333333333,0.0,0.0,0.0,0.0,0.0,17.3484020233154,0.14333301782608,0.0,0.0,0.0,-13.6491966247559,6.559241771698,3.0,0.0,0.291550278663635,-6.82459831237793,0.0,5.54893827438354,0.0,3.66418385505676,0.0,0.0,2.66418385505676,0.0,0.0,1.58556032180786,1.77446901798248,128.602630615234,0.0,0.0,-1.029,3.0,0.0,65.5588302612305,2.30864071846008,0.0,10.0,52.427791595459,0.0,0.0,31.4948768615723,1.13245558738708,9.12475776672363,0.0,0.749622404575348,11.8465032577515,10.0,1.46000003814697,0.447213590145111,2.0,0.0,0.0,0.100000001490116,0.19018229842186,0.648553967475891,0.0,0.333333343267441,0.0,-0.0475455746054649,0.5,0.0,0.0,137.293319702148,0.0,-0.0950911492109299,0.0,0.0,0.0475455746054649,0.483657717704773,0.333333343267441,0.0,0.0,135.405792236328,0.0,0.0,0.0,0.485584765672684,0.0,209.198867797852,2.0,0.0,47.2412757873535,-1.20799994468689,0.0,0.245378240942955,14.0,0.0,-0.193056151270866,0.0,0.0,-0.0965280756354332,0.0,0.0,0.0,0.266700953245163,0.0,2.0,0.0,0.0,2.0,2.0,0.516342282295227,0.0,0.0,1.0,0.0,0.754621744155884,0.186249747872353,0.593713521957397,0.0,2.0,0.0811401978135109,2.10095191001892,0.0,40.46,2.0,0.0,0.0,53.3522529602051,41.9759368896484,0.0,5.73666524887085,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.73495292663574,0.0,0.0,14.5536003112793,0.0,0.0,0.0,0.0,0.0,15.9982576370239,2.0,0.55115020275116,0.0,14.1716
-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%29,11.0,294.204993247986,23.0,0.0,2.0,0.165490463376045,0.0623000003397465,11.9884510040283,2.0,1.29441428184509,3.0,17.8112,0.0,2.66414952278137,6.71883656509695,3.0,6.0,2.55706739425659,3.25443786982249,3.0,1103.0,2.59386992454529,11.0,0.0,5.52356195449829,0.0,0.00388129008933902,1258.06005859375,2.0,0.363693624734879,17.3330821990967,232.890258789062,126.0,1.14471423625946,-461.060791015625,3.44047594070435,10.8114433288574,1.83213186264038,10.0,1.14471423625946,113.538177490234,0.0,5.64735412597656,-41.3229789733887,10.0,0.0,1.88988161087036,0.0,-0.330943763256073,0.0,,4.57598543167114,392.026733398438,18.0,0.0,776.108703613281,0.0,0.0,3.0,26.6751365661621,0.0,1.0,0.0,0.0,16.77565574646,41.0,0.0833333358168602,10.8252229690552,3.0,17.8111991882324,0.401780605316162,0.717173039913177,0.221710830926895,3.0,2.0,10.6092195510864,6.71883678436279,0.722153306007385,25.0,9.03110218048096,3.2544379234314,0.12,0.0,0.0,0.0,0.0,6.96611356735229,145.537094116211,0.0413759686052799,0.0,0.0,5.64990139007568,-288.124725341797,23.8005199432373,25.0,0.0,0.317388504743576,-25.8234329223633,1.0,26.4033718109131,4.09504747390747,26.99338722229,3.04514098167419,6.05150079727173,42.3460502624512,1.0,8.25958824157715,12.7729768753052,46.259937286377,172.069427490234,0.0,10.9515066146851,0.653800000000002,25.0,40.2596130371094,1591.98449707031,13.122239112854,0.0,126.0,1917.74536132812,0.0,2.0,2850.841796875,7.37435865402222,46.9614791870117,1.0,3.8429319858551,2884.02856445312,40.0,2.67000007629395,6.1300048828125,2.0,0.0,2399.91796875,4.36907386779785,0.537229537963867,0.574997782707214,2.50796866416931,0.650697648525238,9.74804782867432,-0.279238075017929,1.0,1.6502298116684,0.0,452.847595214844,2.87443280220032,0.00550627941265702,3.0,0.968025505542755,0.0419515334069729,0.275347650051117,0.5,0.0,-0.178618982434273,159.136489868164,2.0,0.575622916221619,0.0,0.402027994394302,0.0,1237.16955566406,9.0,0.0,67.9981155395508,1.49199998378754,0.0279508493840694,0.372673898935318,380.0,0.113389797508717,-0.737795233726501,0.0,0.170629993081093,-0.0661255493760109,0.0,2.29106426239014,2.0,0.147938370704651,0.117851130664349,5.0,1.17717695236206,0.0,0.0,6.0,0.724652349948883,1.0,0.201184466481209,3.0,0.0,0.62732607126236,0.302684903144836,1.241938829422,0.0,1.0,0.0426858849823475,61.0021629333496,0.0,94.48,2.0,0.0,0.0,244.984176635742,485.003540039062,5.0,16.6697463989258,0.0,1.0,0.0,0.0,5.08567523956299,11.0745363235474,1.19766139984131,0.0,0.767164587974548,1.02354168891907,0.0721687823534012,0.0,87.6526031494141,0.486524313688278,7.0,1.0,0.0,0.0853449404239655,16.0061473846436,1.0,0.787394285202026,0.0,79.3201
-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%2C1-3H3,6.0,232.157995223999,18.0,5.0,0.0,0.172782838344574,-1.19599997997284,11.99338722229,0.0,1.44510996341705,0.0,14.409972299169,0.0,1.4089457988739,5.96982167352538,0.0,6.0,1.9582142829895,2.96296296296296,0.0,571.0,2.30806422233582,0.0,0.0,5.16992521286011,0.0,1.43041598796844,1375.06005859375,2.0,0.287898898124695,14.5428953170776,115.027931213379,92.0,0.94494080543518,-186.856887817383,0.213732734322548,10.1834526062012,2.13494205474854,0.0,0.0,78.3676223754883,0.0,3.53277564048767,-17.8017101287842,9.0,1.5,0.0,0.0,-0.280829101800919,0.0,,5.23080110549927,415.085968017578,7.0,0.0,674.285522460938,0.0,0.0,3.0,18.5219211578369,0.0,0.0,0.0,0.0,13.2840929031372,30.0,0.0,8.51974487304688,2.0,14.4099721908569,0.1474229991436,1.26866567134857,0.124173112213612,3.0,0.0,7.8145318031311,5.96982145309448,0.247386604547501,19.0,6.46329498291016,2.96296286582947,0.105263157894737,0.0,0.0,0.0,0.0,5.35200119018555,60.9779090881348,0.087236113846302,0.0,0.0,4.05395364761353,-99.055435180664,32.5665550231934,19.0,3.0,0.461657971143723,-9.43693351745605,0.0,20.9888896942139,2.16875624656677,21.4922218322754,1.56949508190155,3.42854905128479,31.3461742401123,2.0,5.68945217132568,11.4683933258057,34.9836082458496,75.9222717285156,0.0,8.391921043396,0.513199999999999,19.0,33.5076141357422,1162.88208007812,11.3483715057373,0.0,92.0,1353.41906738281,0.0,1.0,1889.72033691406,6.55047798156738,41.7934455871582,0.0,1.80583655834198,1971.0439453125,40.0,2.11999988555908,5.34208583831787,1.0,0.0,1632.7919921875,3.77502131462097,0.514278054237366,0.604779303073883,2.77497601509094,0.25,2.67269611358643,-0.511246204376221,0.800000011920929,1.87325382232666,0.0,454.191619873047,0.0,0.637030243873596,2.0,0.83457738161087,-0.697890937328339,0.143218785524368,0.444444447755814,0.0,0.460870683193207,300.058044433594,3.0,0.564530789852142,0.0,0.37867271900177,0.0,861.142395019531,8.0,0.0,36.3236312866211,0.925999999046326,0.0,0.216987207531929,253.0,0.116495832800865,-0.352484405040741,0.0,0.0866507217288017,-0.0335809141397476,0.0,1.36779630184174,0.0,0.176959216594696,0.0,4.0,0.524034321308136,0.0,0.0,6.0,0.85678118467331,0.0,0.0,2.0,0.0,0.783012807369232,0.341443091630936,1.2719634771347,0.0,0.0,0.0349395126104355,37.5506019592285,0.0,60.13,0.0,0.0,0.0,220.042846679688,357.448150634766,0.0,9.81872844696045,0.0,0.0,0.0,0.0,6.08364343643188,5.90705013275146,0.725150883197784,1.19055080413818,0.0,0.656685173511505,0.0,0.0,58.717098236084,0.167408898472786,0.0,1.0,0.0,0.0,15.995924949646,0.0,0.90916758775711,6.0,70.187
-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%2C1H3,11.0,271.645994186401,20.0,6.0,1.0,0.185629174113274,-0.025900000706315,11.8500003814697,0.0,1.2015255689621,6.0,16.3718820861678,1.0,1.53884994983673,7.85204081632653,0.0,4.0,2.09057855606079,4.25,2.0,791.0,2.25679206848145,6.0,0.0,5.32192802429199,1.0,0.000670809997245669,1384.05004882812,0.0,0.128447934985161,12.0125780105591,210.986358642578,98.0,0.0,-328.967498779297,2.78282022476196,12.3196926116943,2.45190572738647,6.0,0.5,105.57568359375,0.0,0.31622776389122,-33.998779296875,9.0,1.41421353816986,0.25,0.0,-0.289546310901642,0.0,,5.25890874862671,430.892700195312,6.0,0.0,671.842956542969,1.0,0.0,1.0,23.9255828857422,0.0,1.0,0.0,0.0,14.4244394302368,28.0,0.144337564706802,9.698637008667,6.0,16.3718814849854,0.185395404696465,1.91269958019257,0.411360681056976,8.0,0.0,8.13088130950928,7.85204076766968,0.176031038165092,21.0,6.78417205810547,4.25,0.285714285714286,0.0,0.0,1.0,0.0,5.27333498001099,135.427719116211,0.15922474861145,0.0,0.0,3.87280654907227,-211.157348632812,26.0173473358154,21.0,1.0,0.332039833068848,-21.8231029510498,0.0,29.1527061462402,2.6376621723175,24.308837890625,1.68101370334625,2.98497295379639,33.4543762207031,0.0,4.78946590423584,5.15837621688843,33.2329559326172,81.9366607666016,0.0,5.70177936553955,3.58328,21.0,32.9735794067383,1395.13159179688,12.5803623199463,0.0,98.0,1603.38793945312,0.365148365497589,1.0,2179.7978515625,7.44285678863525,46.9826545715332,0.0,4.9415020942688,2161.46142578125,41.0,2.55999994277954,5.68174505233765,2.0,0.25,2056.40014648438,4.01101112365723,0.292600810527802,0.437371075153351,2.6960437297821,0.0,0.333333343267441,-0.134140655398369,0.800000011920929,1.83616948127747,0.0,559.9423828125,1.0,-0.00453827995806932,0.0,1.13809013366699,-0.0465527698397636,0.127651244401932,0.444444447755814,0.0,0.0805032402276993,219.906341552734,3.0,0.621197819709778,0.0,0.432114660739899,0.0,1000.81042480469,8.0,0.0,57.9243583679199,2.38000011444092,0.0559016987681389,0.328701108694077,291.0,0.067306250333786,-0.51250696182251,0.0,0.0651501640677452,-0.0529675744473934,0.0,1.24692618846893,2.0,0.091624528169632,0.102062076330185,3.0,0.216506347060204,0.0,0.0,4.0,0.872348725795746,0.0,0.0510310381650925,6.0,0.0,0.671298921108246,0.0720609426498413,1.04668152332306,0.0,0.0,0.037274282425642,44.8081588745117,0.0,54.5,0.0,1.0,0.0,276.580993652344,431.241912841797,4.0,15.3573303222656,0.0,0.0,0.0,0.0,15.7085065841675,7.76046514511108,0.810895681381226,0.0,5.38346910476685,1.29723024368286,0.0625,0.0,82.5363006591797,0.100592233240604,5.0,2.0,1.0,0.020833333954215,34.9688529968262,0.0,0.533372223377228,3.0,78.29
-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%29,6.0,194.124995231628,15.0,0.0,0.0,0.237805634737015,0.643100023269653,11.8900003433228,0.0,1.41912126541138,0.0,13.0666666666667,0.0,0.426767140626907,6.55401662049861,0.0,2.0,0.534531712532043,4.57142857142857,2.0,384.0,0.584307789802551,6.0,0.0,4.90689039230347,0.0,0.413577616214752,690.039978027344,,0.283412516117096,11.4185476303101,140.712921142578,68.0,0.595275402069092,-201.418441772461,2.3094003200531,8.80163097381592,2.27924919128418,6.0,0.0,68.9340286254883,0.0,3.67871379852295,-20.3087310791016,8.0,0.0,0.0,,-0.340509951114655,0.0,51.0499992370605,4.71490955352783,345.746673583984,11.0,0.333333343267441,494.906585693359,,0.0,3.0,18.8913726806641,0.0,0.0,0.0,,11.2591485977173,18.0,0.0,7.13022899627686,4.0,13.0666666030884,0.0833333358168602,0.803143262863159,0.377141118049622,5.0,0.0,6.18328762054443,6.55401659011841,0.117851130664349,15.0,4.24269247055054,4.57142877578735,0.266666666666667,,,0.0,0.0,3.19405055046082,68.4511489868164,0.0703367218375206,0.0,,2.59349179267883,-97.98193359375,21.5501041412354,15.0,,0.493467897176743,-9.8793773651123,0.0,17.6833953857422,1.43630719184875,16.9928302764893,0.910551369190216,1.59060096740723,22.8739528656006,1.0,2.25120639801025,6.30900049209595,21.2652988433838,73.6267700195312,,3.15562224388123,2.3964,15.0,19.3249225616455,714.447998046875,9.09767532348633,0.0,68.0,777.054504394531,0.0,0.0,975.557006835938,4.72455263137817,32.8678932189941,0.0,4.30640411376953,925.726928710938,30.0,2.23000001907349,3.22158408164978,1.0,0.0,807.041687011719,1.60436177253723,0.423531085252762,0.498416185379028,1.02977311611176,0.0,2.52506470680237,-0.318206131458282,1.0,0.661624610424042,0.63245552778244,412.832824707031,0.0,0.129867836833,1.0,0.280906409025192,0.0344964899122715,0.151352271437645,0.5,0.0,-0.14877849817276,205.033752441406,0.0,0.140148222446442,0.0,0.427237182855606,0.0,696.325012207031,7.0,0.0,39.2001037597656,2.27300000190735,0.0,0.289259225130081,181.0,0.0277777779847383,-0.414049655199051,,0.0226804614067078,-0.0417480319738388,,1.03025674819946,2.0,0.197957754135132,0.0,4.0,0.0833333358168602,0.0,1.0,4.0,0.848647713661194,0.0,0.0,4.0,,0.710740804672241,0.164391607046127,1.01736426353455,0.0,1.0,0.0388344116508961,35.6947937011719,,51.05,1.0,0.0,,168.191787719727,240.752059936523,4.0,9.1898889541626,,1.0,0.0,,3.96540641784668,5.91147565841675,0.394378215074539,0.0,0.0,0.560295403003693,0.0,0.0,61.6697998046875,0.0138888889923692,6.0,0.0,0.0,0.0,15.9969244003296,,0.747979700565338,1.0,58.8218
-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%2C1H3,12.0,263.614993095398,19.0,0.0,4.0,0.255750954151154,1.65910005569458,11.8500003814697,1.0,1.12760519981384,0.0,13.9591836734694,0.0,1.65993511676788,5.080078125,1.0,3.0,2.54178547859192,2.0,0.0,592.0,3.3627781867981,12.0,0.0,5.24792766571045,0.0,2.75261282920837,682.039978027344,1.0,0.302800387144089,9.82001686096191,262.51611328125,106.0,0.0,-380.713439941406,6.23467302322388,11.4140119552612,1.17609488964081,12.0,0.0,60.3663177490234,0.0,1.46086823940277,-39.8108749389648,7.0,0.0,0.333333343267441,0.0,-0.370968580245972,0.0,46.5299987792969,4.9603476524353,238.471466064453,12.0,0.0,345.842712402344,1.0,0.0,1.0,16.3755874633789,0.0,1.0,0.0,0.0,13.6209554672241,37.0,0.0555555559694767,9.08557033538818,2.0,13.9591836929321,0.3961401283741,1.34155893325806,0.318202465772629,4.0,0.0,8.41869831085205,5.080078125,0.838492631912231,21.0,7.80737590789795,2.0,0.0952380952380952,0.0,0.0,1.0,0.0,6.52194881439209,131.517318725586,0.136614739894867,0.0,0.0,5.64978790283203,-190.732711791992,15.3192768096924,21.0,0.0,0.244397565722466,-19.9447536468506,0.0,29.0361614227295,3.96457982063293,24.2801055908203,2.8076286315918,4.68410158157349,38.3384017944336,0.0,8.30232620239258,5.35370397567749,45.4412422180176,96.6588821411133,0.0,12.9808511734009,2.7293,21.0,42.2206687927246,1419.07263183594,10.9390554428101,0.0,106.0,1752.99621582031,0.0,0.0,2705.52270507812,6.17243432998657,38.3207244873047,0.0,3.12475347518921,2844.12768554688,30.0,2.67000007629395,4.87391710281372,1.0,0.0,2330.67895507812,3.69433355331421,0.411497235298157,0.400042325258255,2.76896333694458,0.333333343267441,6.9158091545105,-0.200779139995575,0.75,2.05566787719727,0.81649661064148,404.328704833984,3.96540641784668,-0.0584108382463455,1.0,1.22985076904297,0.111133985221386,0.192936673760414,0.428571432828903,0.0,-0.0547018684446812,-24.0446624755859,0.0,0.742888212203979,0.0,0.483165293931961,0.0,726.55615234375,6.0,0.0,56.1864624023438,1.20799994468689,0.03125,0.523997247219086,231.0,0.153603240847588,-0.759925901889801,0.0,0.269987106323242,-0.0794647932052612,0.0,1.59689211845398,5.0,0.208745092153549,0.096225045621395,3.0,0.80625718832016,0.0,1.0,3.0,0.807063341140747,0.0,0.146608799695969,2.0,1.0,0.476002722978592,0.158887103199959,0.690321922302246,0.0,1.0,0.0326866135001183,28.1033554077148,0.0,46.53,1.0,0.0,0.0,119.471237182617,173.262908935547,7.0,8.20396518707275,0.0,0.0,0.0,0.0,7.31527996063232,15.8463182449341,0.749529123306274,0.0,2.41319155693054,0.0787770226597786,0.0279508493840694,0.0,78.603401184082,0.192184686660767,8.0,0.0,0.0,0.0207959059625864,34.9688529968262,1.0,0.810883283615112,0.0,71.9028
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,91.4729976654053,5.0,1.0,0.0,0.436360239982605,0.302700012922287,11.998706817627,0.0,1.45279133319855,2.0,5.0,0.0,0.0731925070285797,2.25,1.0,2.0,0.0,4.0,1.0,18.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0916272923350334,29.0300006866455,1.0,0.279844343662262,2.83423829078674,171.531692504883,16.0,0.0,-129.803176879883,16.8634986877441,6.23029804229736,0.0,0.0,0.0,5.2364296913147,0.0,0.0,-39.8703880310059,3.0,0.0,0.0,0.0,-0.330229640007019,0.0,37.2999992370605,3.58199572563171,182.851852416992,3.0,0.0,138.369476318359,1.0,0.0,0.0,27.0195331573486,0.0,0.0,0.0,0.0,4.28445720672607,2.0,0.0,2.27005553245544,1.0,5.0,0.0,0.311676919460297,0.233658999204636,5.0,0.0,1.80209517478943,2.25,0.0,4.0,0.81649661064148,4.0,0.25,0.0,0.0,1.0,0.0,0.0,60.7880058288574,0.109968490898609,0.0,0.0,0.0,-46.0001068115234,4.65762090682983,4.0,0.0,0.298925548791885,-14.1294088363647,0.0,14.2616920471191,0.0,6.61592149734497,0.0,0.40824830532074,7.39039039611816,0.0,0.0,1.860316157341,7.86397123336792,157.255996704102,0.0,0.0,-1.0249,4.0,0.0,118.837448120117,3.19646215438843,0.0,16.0,103.28035736084,0.0,0.0,86.870964050293,1.58306801319122,9.3043794631958,1.0,0.662245273590088,36.3786201477051,8.0,1.35000002384186,0.794630408287048,1.0,0.0,0.0,0.342947721481323,0.270549327135086,0.662461876869202,0.0,0.5,0.0,-0.091614805161953,0.5,0.0,0.0,197.127548217773,0.0,-0.104217812418938,1.0,0.0,0.0605579502880573,0.443745195865631,0.333333343267441,0.0,0.0,11.320164680481,0.0,0.0,0.0,0.491403847932816,0.0,268.172637939453,2.0,0.0,66.8899230957031,0.157000005245209,0.0,0.484028369188309,19.0,0.0,-0.366278767585754,0.0,0.0,-0.112506315112114,0.0,0.40824830532074,0.0,0.369782209396362,0.0,1.0,0.0,0.0,0.0,2.0,0.556254804134369,0.0,0.0,1.0,0.0,0.515971601009369,0.242279380559921,0.390451192855835,0.0,0.0,0.0762437582015991,2.01820969581604,0.0,40.13,1.0,0.0,0.0,64.7996826171875,49.0358657836914,0.0,9.5752773284912,0.0,0.0,0.0,0.0,0.0,1.0,0.0645497217774391,0.0,0.0,6.54721260070801,0.0,0.0,17.396900177002,0.0,0.0,0.0,0.0,0.0,34.9693794250488,1.0,0.514269709587097,0.0,16.4135
-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%29,12.0,375.063989639282,24.0,0.0,1.0,0.153782457113266,2.25,11.9974088668823,0.0,1.2894686460495,0.0,20.3136,0.0,1.34640765190125,8.5895061728395,1.0,4.0,1.65519380569458,4.80340264650284,0.0,1412.0,1.68097031116486,12.0,0.0,5.58496236801147,0.0,5.0625,409.100006103516,0.0,0.267854779958725,14.6917362213135,367.483123779297,122.0,0.0,-822.050415039062,4.53283405303955,9.49034404754639,0.0,12.0,0.5,88.8615341186523,0.0,0.0,-62.2127380371094,12.0,0.0,0.0,0.0,-0.344141811132431,0.0,65.1800003051758,4.52879285812378,223.194381713867,18.0,0.0,499.280151367188,2.0,0.0,0.0,31.1961154937744,0.0,0.0,0.0,4.0,18.0161437988281,40.0,0.0,11.2181215286255,3.0,20.3136005401611,0.113402299582958,1.09471690654755,0.174627959728241,6.0,0.0,10.5670976638794,8.58950614929199,0.388885170221329,25.0,8.74376392364502,4.80340242385864,0.12,0.0,0.0,6.0,0.0,6.87813758850098,217.064025878906,0.0745124295353889,0.0,0.0,4.32848215103149,-485.566680908203,14.8512420654297,25.0,0.0,0.241431310772896,-36.7476654052734,0.0,47.7025985717773,2.93833780288696,32.5595397949219,1.44222116470337,4.96643447875977,51.3122634887695,0.0,7.89537048339844,11.0314311981201,68.1340713500977,257.545684814453,0.0,10.1936092376709,5.1001,25.0,65.3027725219727,1299.99084472656,12.8779001235962,0.0,122.0,1506.4951171875,0.0,0.0,2065.53198242188,6.8028302192688,39.0327568054199,0.0,2.56558799743652,2105.587890625,30.0,1.89999997615814,5.04849910736084,2.0,0.0,1697.06103515625,3.30300855636597,0.625495433807373,0.526627600193024,2.08136105537415,0.25,13.0013074874878,-0.258042871952057,1.0,1.0916188955307,0.0,333.1318359375,0.0,0.100383542478085,2.0,0.558327436447144,-0.339187115430832,0.436017423868179,0.5,0.0,0.233944743871689,-144.28874206543,0.0,0.197711646556854,0.0,0.521409749984741,0.0,1321.33056640625,11.0,0.0,93.4088516235352,2.23600006103516,0.0,0.622138321399689,469.0,0.0420984588563442,-1.3917076587677,0.0,0.0928361415863037,-0.105324372649193,0.0,2.08661222457886,8.0,0.119678124785423,0.0,4.0,0.690232276916504,0.0,2.0,4.0,0.563982605934143,1.0,0.0,3.0,0.0,0.377861648797989,0.313144713640213,0.845266878604889,0.0,2.0,0.0528141222894192,43.1869964599609,0.0,65.18,2.0,0.0,0.0,131.835906982422,294.913543701172,4.0,18.4268436431885,0.0,2.0,0.0,0.0,1.85314404964447,9.32117748260498,0.730771243572235,0.0,0.0,1.43773937225342,0.0,0.0,86.7166976928711,0.136476889252663,11.0,0.0,0.0,0.0,34.969856262207,2.0,0.813540577888489,0.0,81.6256
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0,112.03999710083,8.0,0.0,0.0,0.278557449579239,-0.225199997425079,11.9964609146118,0.0,1.49189901351929,4.0,8.0,0.0,0.0608580633997917,3.9375,2.0,4.0,0.0304290316998959,7.2,0.0,74.0,0.0260308757424355,0.0,0.0,4.0,0.0,0.0507150404155254,65.0400009155273,2.0,0.30278879404068,5.48327493667603,175.743072509766,30.0,0.0,-207.024322509766,7.9567985534668,6.38263320922852,0.0,0.0,0.0,10.8547172546387,0.0,0.0,-51.3182563781738,5.0,0.0,0.0,0.0,-0.347371846437454,0.0,74.5999984741211,3.69746875762939,147.258071899414,8.0,0.0,173.469146728516,0.0,0.0,0.0,23.1263675689697,0.0,0.0,0.0,0.0,6.56891393661499,5.0,0.0,3.62589764595032,2.0,8.0,0.0,0.0782506763935089,0.192408755421638,8.0,0.0,3.3650438785553,3.9375,0.0,7.0,1.32136726379395,7.19999980926514,0.285714285714286,0.0,0.0,0.0,0.0,0.666666686534882,56.7652130126953,0.0142707927152514,0.0,0.0,0.666666686534882,-66.8690948486328,6.28882789611816,7.0,0.0,0.319606393575668,-16.575855255127,0.0,11.0978765487671,0.0,8.32836818695068,0.0,0.577350258827209,10.8773059844971,0.0,0.333333343267441,4.34999418258667,6.32836771011353,260.230865478516,0.0,0.666666686534882,-2.9576,7.0,5.32836771011353,203.990234375,3.86562442779541,0.0,30.0,198.161087036133,0.0,0.0,200.573196411133,1.76614546775818,12.91517162323,2.0,1.05502998828888,130.272674560547,12.0,1.46000003814697,1.00980865955353,2.0,0.0,86.5368957519531,0.368487298488617,0.396464765071869,0.615883111953735,0.142576977610588,1.62865054607391,0.333333343267441,-0.204484328627586,0.666666686534882,0.0609845854341984,0.0,62.770263671875,0.0,0.0623617954552174,2.0,0.0,0.0431462079286575,0.805665493011475,0.400000005960464,0.0,-0.2605941593647,-28.4850082397461,0.0,0.0,0.0,0.556409537792206,0.0,380.493469238281,4.0,0.0,74.4446258544922,-0.416000008583069,0.0,0.544094264507294,56.0,0.0,-0.640939950942993,0.0,0.0,-0.158879488706589,0.0,0.81649661064148,0.0,0.240680664777756,0.0,2.0,0.0,2.0,0.0,4.0,0.194334506988525,0.0,0.0,2.0,0.0,0.455905705690384,0.344990342855453,0.537054300308228,0.0,0.0,0.0715984106063843,5.01232099533081,0.0,80.26,2.0,0.0,0.0,47.5645217895508,56.0307350158691,0.0,7.4698429107666,0.0,0.0,0.0,0.0,1.0,2.82842707633972,0.105409257113934,0.0,0.0,3.1638765335083,0.0,0.0,24.6070003509521,0.0,2.0,0.0,0.0,0.0,15.9992818832397,2.0,0.611787557601929,0.0,20.527
-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%29,18.0,648.967988967896,30.0,0.0,4.0,0.190818324685097,3.6175000667572,11.9961414337158,1.0,1.56808388233185,2.0,24.638671875,1.0,3.00793099403381,10.7448015122873,1.0,3.0,4.55041551589966,5.88,1.0,2601.0,5.61816167831421,18.0,0.0,5.90689039230347,1.0,13.0863065719604,1246.07995605469,1.0,0.23784002661705,16.6845207214355,513.74365234375,156.0,0.0,-965.977783203125,2.89104175567627,13.9695768356323,1.74820065498352,18.0,0.0,199.887359619141,0.0,2.92665958404541,-61.8827743530273,15.0,0.0,0.0,0.0,-0.383999139070511,1.0,73.120002746582,5.00762319564819,270.424407958984,16.0,0.0,508.471405029297,2.0,0.0,1.0,20.077615737915,0.0,0.0,0.0,0.0,21.9992713928223,51.0,0.0,14.2056159973145,5.0,24.638671875,0.194444447755814,2.25090360641479,0.289179176092148,3.0,0.0,13.2317790985107,10.7448015213013,0.512657344341278,32.0,10.968523979187,5.88000011444092,0.15625,2.0,0.0,4.0,0.0,8.81335258483887,402.861389160156,0.134909704327583,0.0,0.0,7.25026226043701,-757.488952636719,25.602897644043,32.0,0.0,0.459384262561798,-48.5264930725098,0.0,268.971740722656,4.27510929107666,56.198055267334,2.86817073822021,5.61352157592773,94.2851104736328,1.0,8.4732894897461,9.60880088806152,115.252990722656,154.369155883789,0.0,12.9008884429932,7.12438,32.0,211.303253173828,2923.73510742188,21.3375396728516,0.0,156.0,3390.27392578125,0.142857149243355,0.0,4695.83251953125,11.5674877166748,66.9191055297852,0.0,4.82481575012207,4906.7021484375,44.0,3.0,9.79166793823242,2.0,0.0,4270.23974609375,6.53256034851074,0.390258997678757,0.628385663032532,5.21079063415527,0.25,16.0930500030518,-0.127702385187149,0.875,3.13977861404419,0.0,629.798889160156,0.0,0.00400251802057028,1.0,1.79381608963013,-0.118670113384724,0.19685722887516,0.466666668653488,0.0,0.0640123710036278,-243.319259643555,0.0,0.836691796779633,0.0,0.480313926935196,0.0,1474.44921875,14.0,0.0,81.9603881835938,4.46199989318848,0.0,0.655144870281219,730.0,0.0694444477558136,-1.23185050487518,0.0,0.239813357591629,-0.0789151936769485,0.0,2.45419096946716,10.0,0.126416519284248,0.0,4.0,0.648548364639282,0.0,0.0,4.0,0.803142786026001,0.0,0.0,5.0,0.0,0.344855159521103,0.181933343410492,0.648421466350555,0.0,2.0,0.0256037153303623,78.8493728637695,0.0,73.12,2.0,0.0,0.0,212.058181762695,398.72705078125,8.0,15.7442255020142,0.0,0.0,0.0,0.0,7.36047554016113,25.0875625610352,1.78852033615112,0.0,0.0,0.0715613216161728,0.0,0.0,145.755401611328,0.25381126999855,14.0,1.0,1.0,0.0,126.905471801758,1.0,0.545230507850647,0.0,136.591
-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%2C1-3H3,17.0,314.23899269104,25.0,2.0,2.0,0.183797463774681,2.17580008506775,11.9942979812622,0.0,1.2400529384613,4.0,19.7530864197531,0.0,2.03912138938904,8.79224376731302,0.0,4.0,2.18894863128662,5.25848800362155,4.0,1585.0,2.42294049263,12.0,0.0,5.64385604858398,0.0,4.73410558700562,2316.05004882812,0.0,0.157510012388229,20.3513793945312,153.652313232422,130.0,1.5,-324.220642089844,2.16178369522095,10.5777378082275,4.16700744628906,12.0,0.5,204.550750732422,0.0,3.229984998703,-18.4401302337646,12.0,1.41421353816986,3.0,0.0,-0.387912541627884,0.0,,6.12138175964355,482.554901123047,13.0,0.0,1018.23565673828,0.0,0.0,3.0,28.1690406799316,0.0,1.0,0.0,0.0,17.8635959625244,36.0,0.144337564706802,11.9485082626343,6.0,19.7530860900879,0.268728733062744,1.59764897823334,0.19820100069046,8.0,0.0,11.2776899337769,8.79224395751953,0.273001730442047,27.0,8.82699012756348,5.25848817825317,0.222222222222222,0.0,0.0,0.0,0.0,6.71840381622314,97.7547073364258,0.0785032287240028,0.0,0.0,5.1323390007019,-206.271514892578,33.4125900268555,27.0,1.0,0.437308430671692,-11.731743812561,0.0,27.6289024353027,3.39340925216675,29.1871910095215,2.38040494918823,4.35435676574707,41.5986442565918,2.0,5.71890115737915,14.720067024231,40.8707847595215,49.6474304199219,0.0,7.77762603759766,3.9297,27.0,39.761058807373,1677.95056152344,15.0677423477173,0.0,130.0,1937.14685058594,0.0,1.0,2656.61499023438,8.6607780456543,58.1074104309082,0.0,4.03366374969482,2537.41455078125,52.0,3.10999989509583,7.42247200012207,3.0,0.0,2399.11328125,4.37214756011963,0.39281564950943,0.455709874629974,2.79187536239624,0.0,3.19322633743286,-0.226131230592728,1.0,1.80444812774658,0.333333343267441,586.559814453125,1.47473645210266,-0.0373818501830101,0.0,0.994552254676819,0.0991633385419846,0.0780365690588951,0.5,0.0,-0.0265794824808836,328.902618408203,3.0,0.577572762966156,0.0,0.34703454375267,0.0,1342.45629882812,11.0,0.0,46.6091690063477,3.79299998283386,0.0559016987681389,0.24151299893856,518.0,0.092127650976181,-0.509614825248718,0.0,0.0730766803026199,-0.028984472155571,0.0,2.37289905548096,3.0,0.0996808037161827,0.288675129413605,4.0,0.719416081905365,0.0,1.0,5.0,0.921963453292847,0.0,0.16666667163372,6.0,1.0,0.758486986160278,0.292471826076508,1.60047793388367,0.0,1.0,0.0442765168845654,89.3376770019531,0.0,60.17,1.0,1.0,0.0,307.004913330078,647.808898925781,9.0,17.9213466644287,0.0,0.0,0.0,0.0,13.929573059082,15.3481311798096,1.82741415500641,0.0,1.60162508487701,1.04303288459778,0.288675129413605,0.0,106.650802612305,0.286509424448013,10.0,2.0,0.0,0.0745356008410454,15.9959278106689,1.0,0.802428185939789,1.0,97.0268
-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%29,28.0,588.449990272522,42.0,1.0,5.0,0.107018895447254,-0.235300004482269,11.9961223602295,0.0,1.23931407928467,0.0,33.3657844990548,0.0,3.01424336433411,13.7786179374081,0.0,11.0,4.0197319984436,7.37240075614367,1.0,6510.0,4.76975393295288,28.0,0.0,6.39231729507446,0.0,0.0553660914301872,2634.14990234375,4.0,0.296714156866074,35.762508392334,494.447387695312,230.0,0.0,-1806.33984375,3.18797421455383,11.8557949066162,0.0,26.0,2.06597971916199,531.513793945312,0.0,0.0,-84.5928039550781,18.0,0.0,0.0,0.0,-0.391152322292328,2.0,235.630004882812,4.64214515686035,527.524780273438,40.0,0.0,1927.17980957031,0.0,0.0,0.0,60.9598617553711,0.0,0.0,0.0,0.0,30.2334747314453,77.0,0.0,19.8962154388428,7.0,33.3657836914062,0.32313871383667,0.931649029254913,0.264240354299545,3.0,4.0,19.5451278686523,13.7786178588867,0.670654773712158,46.0,15.6627817153931,7.37240076065063,0.152173913043478,0.0,0.0,0.0,0.0,13.3328876495361,505.311492919922,0.0260509978979826,0.0,0.0,10.8570470809937,-1846.02905273438,37.4561386108398,46.0,0.0,0.331074714660645,-86.4514923095703,0.0,62.6656799316406,7.96938610076904,67.0589599609375,5.7568564414978,8.66532325744629,85.9731903076172,0.0,14.0799560546875,25.3809623718262,97.9801940917969,272.639953613281,0.0,20.1104774475098,7.6971,46.0,99.2177658081055,3285.08374023438,22.1047954559326,0.0,230.0,3927.7880859375,0.0,0.0,5774.7705078125,13.5235013961792,78.2738571166992,2.0,9.44989776611328,6160.71826171875,62.0,2.77999997138977,10.4279823303223,5.0,0.0,5528.416015625,7.30266427993774,0.765377283096313,0.503790020942688,5.10788440704346,4.14433002471924,17.2200527191162,-0.25816535949707,1.0,3.46980285644531,0.0,749.332214355469,0.0,-0.0866265818476677,0.0,1.96815633773804,-0.072742260992527,0.266778260469437,0.5,0.0,0.0328629799187183,33.0773887634277,0.0,1.11830723285675,0.0,0.404449373483658,0.0,3733.51953125,17.0,0.0,145.552673339844,1.88900005817413,0.0,0.483816891908646,1284.0,0.115264415740967,-1.76750385761261,0.0,0.203464180231094,-0.0827740803360939,0.0,4.69973373413086,9.0,0.0808632895350456,0.577350258827209,11.0,1.40011060237885,0.0,1.0,13.0,0.733221709728241,0.0,0.235702261328697,7.0,0.0,0.516183137893677,0.282281488180161,1.88574588298798,1.0,3.0,0.0596492402255535,272.297637939453,2.0,241.29,5.0,0.0,0.0,539.115661621094,1969.52416992188,13.0,62.2992820739746,0.0,4.0,4.0,0.0,14.1607027053833,33.4767951965332,1.59280776977539,0.0,0.0,0.097551167011261,0.0646305605769157,0.0,156.334106445312,0.346569418907166,21.0,0.0,0.0,0.0186572354286909,31.9730758666992,5.0,0.897014081478119,0.0,147.9572
-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%29,0.0,176.082995414734,13.0,2.0,0.0,0.230950638651848,-1.59990000724792,11.9962921142578,2.0,1.57193446159363,0.0,9.55102040816327,0.0,1.16286623477936,3.29251700680272,2.0,5.0,1.84171080589294,1.4268727705113,0.0,219.0,1.98326551914215,0.0,0.0,4.70043992996216,0.0,2.55967998504639,420.049987792969,2.0,0.285191625356674,6.16937828063965,160.378692626953,70.0,0.0,-258.678192138672,5.85371828079224,9.0771369934082,0.0,0.0,0.0,24.9980945587158,0.0,0.0,-43.2120170593262,5.0,0.0,0.0,0.0,-0.372590243816376,0.0,,4.29459381103516,224.749572753906,3.0,0.0,362.503326416016,0.0,0.0,0.0,22.246301651001,0.0,0.0,0.0,0.0,9.58542156219482,17.0,0.196418553590775,6.10906076431274,2.0,9.55102062225342,0.393471270799637,1.06514692306519,0.386288940906525,3.0,0.0,5.9759464263916,3.2925169467926,0.792919993400574,14.0,4.58645439147949,1.42687273025513,0.142857142857143,0.0,0.0,0.0,0.0,4.35798358917236,61.7663688659668,0.17265060544014,0.0,0.0,3.11465167999268,-99.624282836914,14.7640695571899,14.0,0.0,0.54291570186615,-16.6421680450439,0.0,16.8723449707031,1.64103031158447,15.9925518035889,0.913166761398315,2.59816718101501,25.2056732177734,4.0,4.75414896011353,2.72106862068176,20.3209190368652,206.983276367188,0.0,6.67388343811035,-2.7202,14.0,25.0829792022705,627.574523925781,6.84278678894043,0.0,70.0,765.050476074219,0.0,2.0,1135.61486816406,4.22071313858032,24.7579307556152,2.0,2.3831627368927,792.574035644531,23.0,1.78999996185303,3.51837849617004,2.0,0.0,622.208129882812,2.84357500076294,0.562406480312347,0.52356880903244,2.30530047416687,1.62865054607391,8.71337413787842,-0.202841833233833,0.666666686534882,1.4118937253952,1.0,178.144989013672,0.0,0.0747957304120064,2.0,0.658945024013519,-0.230471298098564,0.537439823150635,0.400000005960464,0.0,-0.0651848763227463,64.3708724975586,0.0,0.268353790044785,0.0,0.505449950695038,0.0,621.181518554688,4.0,0.0,65.4583206176758,-0.790000021457672,0.113402299582958,0.416429311037064,114.0,0.243633925914764,-0.671667575836182,0.0,0.390577763319016,-0.112201623618603,0.0,1.22222220897675,0.0,0.164570897817612,0.0,3.0,0.370370358228683,0.0,0.0,5.0,0.462560147047043,0.0,0.0,2.0,1.0,0.583570718765259,0.0807953327894211,0.94125348329544,0.0,0.0,0.0577633567154408,11.9215049743652,0.0,89.49,2.0,0.0,0.0,86.5574111938477,139.610275268555,0.0,8.5676794052124,0.0,0.0,0.0,0.0,1.0,5.24148273468018,0.490309447050095,0.0,0.0,0.98852676153183,0.0,0.0,35.9198989868164,0.118469752371311,0.0,0.0,0.0,0.0,15.9999904632568,2.0,0.645912230014801,4.0,36.262
-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%2C1-2H3,15.0,276.209993362427,22.0,2.0,2.0,0.22226095199585,-0.354999989271164,11.8500003814697,0.0,1.40395450592041,3.0,16.84375,0.0,1.14926862716675,7.71349862258953,0.0,3.0,1.51838481426239,4.11032990805841,4.0,1127.0,1.85828101634979,15.0,0.0,5.45943164825439,0.0,0.126025006175041,1654.0400390625,0.0,0.168859362602234,15.2512559890747,143.651794433594,114.0,0.5,-251.300384521484,8.41222381591797,10.6851654052734,2.21143198013306,13.0,0.125,135.915237426758,0.0,2.48244976997375,-22.6013565063477,12.0,0.0,0.0,0.0,-0.388898760080338,0.0,,5.16162872314453,435.489929199219,14.0,0.0,761.833801269531,0.0,0.0,2.0,23.3624362945557,0.0,0.0,0.0,0.0,15.5267333984375,32.0,0.078567422926426,10.6478672027588,6.0,16.84375,0.363402307033539,1.26408302783966,0.337217271327972,9.0,4.0,9.62622547149658,7.71349859237671,0.63862419128418,24.0,7.57332277297974,4.11033010482788,0.25,0.0,0.0,0.0,0.0,6.40833139419556,83.1947479248047,0.0828838646411896,1.0,0.0,5.58174180984497,-145.538543701172,27.2865543365479,24.0,0.0,0.325945794582367,-13.0893878936768,0.0,24.268913269043,3.70253801345825,25.6610164642334,2.8053081035614,2.86255145072937,35.8237571716309,2.0,4.70696258544922,8.8441858291626,35.4872283935547,57.5320014953613,0.0,7.01792287826538,2.0326,24.0,32.0997619628906,1437.76086425781,12.9658279418945,0.0,114.0,1682.00402832031,0.0,1.0,2346.80395507812,7.685791015625,50.1534461975098,0.0,5.14298725128174,2239.77001953125,44.0,3.0,5.8770694732666,3.0,0.0,1922.63122558594,3.68491554260254,0.343532621860504,0.589106857776642,2.60523915290833,0.0,6.93978643417358,-0.121860705316067,1.0,1.87910950183868,0.333333343267441,521.609741210938,0.0,-0.151938214898109,0.0,0.993622481822968,0.0573077611625195,0.0993401110172272,0.5,0.0,0.123959191143513,291.838134765625,0.0,0.623113214969635,0.0,0.488901853561401,0.0,1013.13415527344,11.0,0.0,45.9637908935547,1.88100004196167,0.03125,0.248042553663254,445.0,0.121585629880428,-0.433918654918671,0.0,0.16661824285984,-0.039025604724884,0.0,1.44411730766296,1.0,0.120208777487278,0.0,2.0,0.224513411521912,0.0,1.0,2.0,0.900659918785095,1.0,0.0,6.0,1.0,0.751957416534424,0.184924140572548,1.31545305252075,0.0,3.0,0.040339756757021,63.1664810180664,0.0,61.86,2.0,0.0,0.0,252.210388183594,441.209716796875,7.0,13.530161857605,0.0,0.0,0.0,0.0,9.50418376922607,18.2741298675537,0.755706489086151,0.0,0.0,0.909468412399292,0.0,0.0,96.2557983398438,0.0716491192579269,10.0,1.0,0.0,0.0,15.9959259033203,1.0,0.595234572887421,2.0,91.3689
-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%29,12.0,282.189992904663,22.0,3.0,0.0,0.178386002779007,1.77909994125366,11.8500003814697,0.0,1.3647186756134,2.0,18.3402646502836,0.0,0.409591197967529,10.7142857142857,0.0,3.0,0.508373141288757,7.421875,4.0,1386.0,0.490375965833664,12.0,0.0,5.45943164825439,0.0,3.16519689559937,1302.05004882812,0.0,0.278426706790924,22.4520988464355,253.857803344727,102.0,0.0,-489.372100830078,1.06176817417145,8.5008602142334,1.3899552822113,12.0,0.0,159.840286254883,0.0,0.522604525089264,-33.8795166015625,16.0,0.0,0.0,0.0,-0.344031006097794,0.0,60.2799987792969,4.57864999771118,441.319030761719,14.0,0.476220309734344,850.748779296875,0.0,0.0,1.0,28.8029537200928,0.0,0.0,0.0,0.0,15.6231098175049,26.0,0.0,10.7751884460449,8.0,18.3402652740479,0.185395404696465,1.29328680038452,0.115031369030476,9.0,0.0,8.80479335784912,10.7142858505249,0.19001992046833,23.0,6.69850826263428,7.421875,0.347826086956522,0.0,0.0,0.0,0.0,5.21305704116821,176.47607421875,0.0576020479202271,0.0,0.0,3.93696022033691,-340.200164794922,27.8389339447021,23.0,0.0,0.386559635400772,-23.5522556304932,0.0,25.4578647613525,2.28642749786377,25.6570148468018,1.69268429279327,1.65431356430054,32.7043228149414,0.0,2.30929589271545,18.5761165618896,29.7084789276123,114.529876708984,0.0,2.65870952606201,3.8082,23.0,24.6570148468018,1086.61706542969,12.4366445541382,0.0,102.0,1184.26123046875,0.0,0.0,1449.57104492188,7.09644603729248,46.8970680236816,0.0,2.58269572257996,1346.48217773438,41.0,2.77999997138977,4.33228826522827,1.0,0.0,1118.65356445312,2.68315649032593,0.571014583110809,0.580823838710785,1.7080545425415,0.0,1.25397157669067,-0.386050939559937,1.0,1.04990708827972,0.646330416202545,580.64697265625,0.0,0.124246083199978,1.0,0.460962653160095,0.0232594627887011,0.164749264717102,0.5,0.0,-0.223575279116631,187.461212158203,0.0,0.270337343215942,0.0,0.397335141897202,0.0,1340.12084960938,15.0,0.0,62.6824722290039,2.7039999961853,0.0,0.365170121192932,555.0,0.0598527938127518,-0.703953444957733,0.0,0.0357750318944454,-0.0487351082265377,0.0,0.901047587394714,3.0,0.144389986991882,0.0,5.0,0.0,0.0,1.0,5.0,0.835250735282898,0.0,0.0,8.0,3.0,0.634829878807068,0.370524942874908,1.22378754615784,0.0,1.0,0.0414325594902039,75.3408660888672,0.0,60.28,1.0,0.0,0.0,306.794769287109,591.420837402344,9.0,20.0231456756592,0.0,1.0,0.0,0.0,14.6162824630737,12.4944868087769,0.244948968291283,0.0,0.0,1.03077757358551,0.0,0.0,92.1886978149414,0.0,12.0,0.0,0.0,0.0,15.9979333877563,1.0,0.83484035730362,0.0,85.0098
-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%29,6.0,268.186993598938,21.0,0.0,3.0,0.182858094573021,0.950999975204468,11.8900003433228,2.0,1.25344693660736,0.0,17.3553719008264,0.0,2.62235641479492,6.62993572084481,3.0,5.0,2.48522448539734,3.34710743801653,4.0,869.0,2.54020881652832,6.0,0.0,5.39231729507446,0.0,0.904401004314423,1344.05004882812,2.0,0.293758749961853,15.6173181533813,168.745300292969,110.0,1.75257921218872,-290.791961669922,2.4267373085022,10.9608898162842,3.01406526565552,6.0,0.5,123.863563537598,0.0,8.76936721801758,-27.5001049041748,9.0,0.0,1.79435408115387,0.0,-0.31521537899971,0.0,,4.81402349472046,437.306945800781,14.0,0.0,753.593383789062,0.0,0.0,5.0,20.38254737854,0.0,1.0,0.0,0.0,15.7840929031372,36.0,0.0833333358168602,9.7907476425171,4.0,17.3553714752197,0.330933094024658,1.05000793933868,0.288586288690567,4.0,0.0,9.3929386138916,6.62993574142456,0.608193516731262,22.0,8.000657081604,3.34710741043091,0.181818181818182,0.0,0.0,0.0,0.0,5.70330286026001,102.26847076416,0.0672335624694824,0.0,0.0,4.36689805984497,-176.235122680664,27.676139831543,22.0,0.0,0.337451845407486,-16.6665000915527,0.0,24.0433826446533,3.1152229309082,23.9931087493896,2.08949446678162,5.61083364486694,36.6813087463379,1.0,7.51879787445068,10.0603666305542,40.5396842956543,90.2127532958984,0.0,9.59394645690918,1.8371,22.0,35.3183097839355,1404.41857910156,12.9813594818115,0.0,110.0,1663.48034667969,0.0,1.0,2435.11645507812,6.89924383163452,46.1018600463867,0.0,4.50694370269775,2433.14965820312,41.0,2.67000007629395,5.78823328018188,1.0,0.0,2037.5263671875,4.02589321136475,0.53595107793808,0.55598384141922,2.20586681365967,0.142857149243355,7.53310680389404,-0.347445696592331,0.800000011920929,1.43291473388672,0.534522473812103,515.839477539062,2.80685067176819,0.139837875962257,3.0,0.846795797348022,-0.0393577180802822,0.148853093385696,0.444444447755814,0.0,-0.150588676333427,268.561645507812,2.0,0.478606551885605,0.0,0.360011160373688,0.0,1044.38537597656,8.0,0.0,47.8826522827148,2.56900000572205,0.0279508493840694,0.278433591127396,304.0,0.0935308560729027,-0.47981333732605,0.0,0.157329797744751,-0.0453757978975773,0.0,2.14877486228943,3.0,0.170403689146042,0.117851130664349,5.0,1.05398595333099,0.0,0.0,5.0,0.851146876811981,1.0,0.201184466481209,4.0,1.0,0.721566379070282,0.233135119080544,1.24344623088837,0.0,1.0,0.0336316674947739,60.6372985839844,0.0,67.76,1.0,0.0,0.0,265.030853271484,456.716979980469,3.0,12.3528890609741,0.0,1.0,0.0,0.0,1.65096366405487,8.07365989685059,1.22873520851135,0.0,0.608220219612122,1.6666384935379,0.0721687823534012,0.0,80.5294036865234,0.47219306230545,3.0,1.0,0.0,0.0853449404239655,15.9969301223755,0.0,0.82101422548294,0.0,75.0786
-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%29,12.0,403.256992340088,28.0,2.0,1.0,0.120415985584259,0.602699995040894,11.9974021911621,0.0,1.4310462474823,3.0,24.2711058263971,0.0,1.56826853752136,10.3469387755102,0.0,9.0,2.12781453132629,7.98676748582231,3.0,2205.0,2.28614616394043,6.0,0.0,5.80735492706299,0.0,0.363247275352478,1645.13000488281,2.0,0.410217761993408,17.6360416412354,270.267822265625,142.0,0.200000002980232,-790.903625488281,0.634422481060028,12.2839469909668,1.12862730026245,6.0,3.63872194290161,177.5234375,0.0,2.71335864067078,-48.4913749694824,14.0,0.0,0.160128146409988,0.0,-0.352514266967773,0.0,,3.33573317527771,376.059936523438,16.0,0.0,1100.49035644531,0.0,0.0,2.0,29.6107292175293,0.0,1.0,0.0,3.0,20.9493827819824,40.0,0.0,12.9981498718262,7.0,24.2711067199707,0.151374712586403,1.91590821743011,0.209997624158859,7.0,0.0,13.2365217208862,10.3469390869141,0.264858663082123,29.0,8.503662109375,7.98676729202271,0.241379310344828,0.0,0.0,3.0,0.0,7.32618808746338,174.681610107422,0.10863596200943,0.0,0.0,5.22646951675415,-511.182952880859,38.4851417541504,29.0,0.0,0.458366870880127,-31.3413238525391,0.0,43.5317001342773,3.52724003791809,42.1333465576172,2.29579472541809,4.5286340713501,60.6787757873535,2.0,7.57611083984375,12.0166053771973,56.4076271057129,84.5471801757812,0.0,9.38411235809326,2.901,29.0,58.3582572937012,1792.52465820312,15.445704460144,0.0,142.0,2064.19897460938,0.0,1.0,2864.96875,8.90116310119629,53.0148582458496,0.0,3.70352673530579,2855.40844726562,48.0,1.67999994754791,6.72618103027344,4.0,0.0,2720.92529296875,4.36311006546021,0.932417511940002,0.500087797641754,3.00996017456055,0.94494080543518,4.09288930892944,-0.762904047966003,1.0,1.8994026184082,0.412740916013718,561.780578613281,0.893854260444641,0.658267617225647,2.0,1.02089488506317,-0.63554322719574,0.130811616778374,0.5,0.0,0.588702917098999,105.792091369629,0.0,0.545308649539948,0.0,0.472591638565063,0.0,1891.39392089844,13.0,0.0,78.1021041870117,2.52099990844727,0.0,0.41815909743309,625.0,0.0486111119389534,-1.22368812561035,0.0,0.0823836997151375,-0.0750259831547737,0.0,3.88125324249268,2.0,0.133031189441681,0.557677507400513,8.0,0.343443363904953,0.0,1.0,8.0,0.869188368320465,1.0,0.0833333358168602,7.0,1.0,0.581840872764587,0.261024802923203,1.70268154144287,0.0,2.0,0.0458137989044189,74.6221542358398,1.0,138.27,2.0,0.0,0.0,243.057968139648,711.277465820312,4.0,19.1382369995117,0.0,2.0,2.0,0.0,6.63197565078735,7.6848201751709,1.00482678413391,0.0,1.84057867527008,0.0,0.0514053702354431,0.0,93.6532974243164,0.117655076086521,5.0,3.0,0.0,0.00932861771434546,31.9720726013184,1.0,0.850269377231598,2.0,91.3465
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,6.0,198.991994857788,12.0,0.0,0.0,0.363700062036514,1.14359998703003,11.9962921142578,0.0,0.976946353912354,0.0,10.0833333333333,0.0,0.86472499370575,4.296875,0.0,0.0,1.02980756759644,2.25,0.0,192.0,1.18151795864105,6.0,0.0,4.58496236801147,0.0,1.30782091617584,268.040008544922,0.0,0.107541978359222,9.25278759002686,178.862091064453,56.0,0.142857149243355,-170.429779052734,4.76457166671753,9.26933479309082,1.15470051765442,6.0,0.0,25.928882598877,0.0,2.41710042953491,-26.0321273803711,7.0,0.0,0.0,0.0,-0.37551736831665,0.0,18.4599990844727,5.05401706695557,220.199172973633,8.0,0.200000002980232,209.818054199219,2.0,0.0,2.0,12.8271827697754,0.0,0.0,0.0,0.0,9.13782787322998,17.0,0.0,5.68507051467896,2.0,10.0833330154419,0.0555555559694767,0.195046856999397,0.183114811778069,2.0,0.0,4.76262807846069,4.296875,0.189678534865379,12.0,4.00729942321777,2.25,0.166666666666667,0.0,0.0,2.0,0.0,2.94267082214355,71.3769302368164,0.0210797935724258,0.0,0.0,2.0565938949585,-68.0119247436523,13.4176559448242,12.0,0.0,0.140938237309456,-10.3884134292603,0.0,28.9744453430176,1.00982761383057,17.2318420410156,0.482896149158478,2.03365111351013,25.1353168487549,0.0,2.78993105888367,7.3634181022644,31.99928855896,25.8588085174561,0.0,3.54953527450562,3.0106,12.0,26.3351039886475,699.827697753906,8.23898410797119,0.0,56.0,782.21923828125,0.0,0.0,1028.76110839844,4.01333904266357,25.3783435821533,0.0,1.69432246685028,965.876586914062,20.0,1.89999997615814,2.93570041656494,0.0,0.0,568.75390625,2.0169792175293,0.366532981395721,0.538068830966949,1.28480136394501,0.0,3.30192732810974,-0.174161747097969,0.75,0.825921177864075,0.0,373.202453613281,0.0,-0.0576232820749283,0.0,0.273515462875366,0.0239135846495628,0.0647990927100182,0.428571432828903,0.0,-0.00718636950477958,41.3370742797852,0.0,0.110772527754307,0.0,0.297939240932465,0.0,380.247833251953,6.0,0.0,38.8593101501465,2.45000004768372,0.0,0.44820711016655,118.0,0.020833333954215,-0.427076756954193,0.0,0.0642559081315994,-0.0652334094047546,0.0,0.804737865924835,4.0,0.110492341220379,0.0,2.0,0.235702261328697,0.0,0.0,2.0,0.935200929641724,0.0,0.0,2.0,2.0,0.551792919635773,0.346854031085968,0.525779068470001,0.0,0.0,0.0321433916687965,14.2426891326904,0.0,18.46,0.0,0.0,0.0,87.8729629516602,83.7302627563477,2.0,5.11883163452148,0.0,0.0,0.0,0.0,0.333333343267441,5.65685415267944,0.445177972316742,0.0,0.0,0.555973589420319,0.0,0.0,53.6752014160156,0.0771516785025597,6.0,0.0,0.0,0.0,34.9698524475098,0.0,0.758906960487366,0.0,49.566
-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%29,6.0,249.031993865967,16.0,2.0,0.0,0.231354102492332,3.15240001678467,11.9985275268555,0.0,1.02213442325592,4.0,14.0625,0.0,0.370448738336563,8.14404432132964,0.0,3.0,0.448966205120087,6.37,2.0,537.0,0.410016417503357,6.0,0.0,5.0,0.0,9.93762588500977,385.049987792969,0.0,0.285036414861679,17.5983028411865,294.502899169922,70.0,0.0,-414.059997558594,7.0169677734375,8.84902477264404,0.0,6.0,0.0,61.8188438415527,0.0,0.0,-41.5050849914551,11.0,0.0,0.0,0.0,-0.325354844331741,0.0,41.8199996948242,4.94142436981201,341.207397460938,10.0,0.0,479.724761962891,2.0,0.0,0.0,32.3605003356934,0.0,0.0,0.0,0.0,11.8031187057495,17.0,0.0,7.71954536437988,3.0,14.0625,0.0833333358168602,0.662524223327637,0.071984127163887,9.0,0.0,6.32801246643066,8.14404392242432,0.142258897423744,16.0,4.33117723464966,6.36999988555908,0.1875,0.0,0.0,2.0,0.0,3.38026475906372,187.218536376953,0.0376470498740673,0.0,0.0,2.29065799713135,-263.222198486328,13.9148626327515,16.0,0.0,0.186551302671432,-26.3852100372314,0.0,33.3344345092773,1.44686317443848,21.232120513916,0.779138445854187,1.12162148952484,27.4010753631592,0.0,1.73492097854614,15.6689805984497,24.6821365356445,96.2752838134766,0.0,1.96626496315002,3.1443,16.0,23.6706695556641,803.087219238281,9.79407691955566,0.0,70.0,851.584594726562,0.0,0.0,996.670837402344,5.31082391738892,32.4251365661621,0.0,1.26679849624634,879.089599609375,25.0,2.11999988555908,3.35380482673645,1.0,0.0,713.855102539062,1.86692380905151,0.396930009126663,0.524536371231079,1.16631376743317,0.0,1.19055080413818,-0.332251310348511,0.833333313465118,0.624105930328369,0.5,539.434997558594,0.0,0.213571786880493,1.0,0.297938764095306,-0.0671512931585312,0.151445209980011,0.454545468091965,0.0,-0.0469579882919788,46.7044868469238,0.0,0.116120301187038,0.0,0.311046659946442,0.0,893.784729003906,10.0,0.0,73.8655853271484,2.33800005912781,0.0,0.463265895843506,273.0,0.0277777779847383,-0.651334404945374,0.0,0.043919637799263,-0.0652893036603928,0.0,0.78147441148758,2.0,0.202693626284599,0.0,3.0,0.0,0.0,1.0,3.0,0.848554790019989,0.0,0.0,3.0,1.0,0.536734104156494,0.417776614427567,0.75462794303894,0.0,1.0,0.0509044751524925,31.0698051452637,0.0,41.82,1.0,0.0,0.0,216.909057617188,304.965972900391,4.0,20.5719032287598,0.0,1.0,0.0,0.0,7.45430564880371,7.37723922729492,0.304342657327652,0.0,0.0,2.16093564033508,0.0,2.0,68.4308013916016,0.0,6.0,0.0,2.0,0.0,34.970157623291,1.0,0.858007609844208,0.0,65.6238
-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%2C1H3,12.0,283.072993278503,19.0,1.0,2.0,0.232245922088623,1.34560000896454,11.9985179901123,0.0,1.29975152015686,2.0,15.39,0.0,1.04687249660492,7.69526627218935,2.0,1.0,1.46475899219513,4.5,0.0,720.0,1.57182514667511,12.0,0.0,5.24792766571045,0.0,1.81063938140869,682.049987792969,0.0,0.130420804023743,12.3070888519287,228.531204223633,92.0,0.0,-259.502349853516,6.7102427482605,10.9679012298584,1.35788226127625,12.0,0.200000002980232,100.909606933594,0.0,1.08274495601654,-29.685998916626,10.0,0.0,0.0,0.0,-0.263880491256714,0.0,,4.69641160964966,346.616577148438,9.0,0.0,393.590942382812,2.0,0.0,1.0,20.0767631530762,0.0,0.0,0.0,0.0,13.6649255752563,26.0,0.0,9.20270824432373,4.0,15.3900003433228,0.170103460550308,1.56240081787109,0.362248003482819,5.0,0.0,7.84785556793213,7.69526624679565,0.24753525853157,20.0,6.12364768981934,4.5,0.2,0.0,0.0,2.0,0.0,5.11762857437134,131.439208984375,0.126951292157173,0.0,0.0,3.84182238578796,-149.252197265625,17.1944847106934,20.0,0.0,0.404645174741745,-17.0738353729248,1.0,35.9199523925781,2.49677777290344,25.2875881195068,1.37137305736542,2.16528463363647,34.9699668884277,0.0,3.54835987091064,6.28646945953369,37.2537956237793,40.312858581543,0.0,4.65950155258179,3.9816,20.0,41.8374404907227,1278.5595703125,11.8190212249756,0.0,92.0,1452.68029785156,0.0,1.0,1912.169921875,6.4038782119751,40.0035171508789,0.0,4.45821857452393,1894.71276855469,31.0,2.45000004768372,4.72640943527222,0.0,0.0,1612.59521484375,3.08568215370178,0.26328906416893,0.500724077224731,2.22398972511292,0.0,4.13085174560547,-0.076519750058651,1.0,1.3208122253418,0.0,534.834899902344,0.0,-0.0471463613212109,1.0,0.793059766292572,-0.0450176931917667,0.0700913071632385,0.5,0.0,0.000437161012087017,118.085357666016,0.0,0.329867243766785,0.0,0.394382238388062,0.0,653.093322753906,9.0,0.0,49.7627601623535,2.0239999294281,0.0,0.397343456745148,300.0,0.0489014610648155,-0.45119246840477,0.0,0.0841508135199547,-0.0516145601868629,0.0,1.03125095367432,4.0,0.0737694799900055,0.0,3.0,0.164266422390938,0.0,0.0,3.0,0.929908692836761,0.0,0.0,4.0,1.0,0.602656543254852,0.133100524544716,0.684330105781555,0.0,0.0,0.0349071361124516,44.81396484375,0.0,34.48,0.0,0.0,0.0,199.355743408203,226.372955322266,7.0,11.5471048355103,0.0,1.0,0.0,0.0,8.05471801757812,13.6343536376953,0.621722519397736,0.0,0.0,2.02196383476257,0.0,0.0,83.8023986816406,0.0700673311948776,8.0,0.0,0.0,0.0,34.970157623291,0.0,0.7348792552948,1.0,77.949
-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%2C1H2,12.0,400.858989715576,21.0,1.0,2.0,0.239022552967072,3.95779991149902,11.9985208511353,0.0,1.42135941982269,0.0,17.3553719008264,0.0,2.87041640281677,6.62993572084481,0.0,0.0,3.54094767570496,3.34710743801653,0.0,860.0,4.78059816360474,12.0,0.0,5.39231729507446,0.0,15.6641807556152,364.079986572266,0.0,0.149009257555008,11.0653991699219,418.012512207031,110.0,0.0,-625.270202636719,2.32121801376343,11.8190536499023,0.0,12.0,0.0,65.6540298461914,0.0,0.0,-58.4639282226562,8.0,0.0,0.0,0.0,-0.358533978462219,2.0,40.4599990844727,6.29478883743286,239.97834777832,7.0,0.0,358.963684082031,6.0,0.0,0.0,22.2982959747314,0.0,0.0,0.0,0.0,15.8948230743408,38.0,0.0,9.73495864868164,2.0,17.3553714752197,0.090721845626831,1.1383410692215,0.259153336286545,0.0,0.0,9.38041877746582,6.62993574142456,0.427037388086319,22.0,8.32312965393066,3.34710741043091,0.0909090909090909,,0.0,6.0,0.0,5.84993171691895,275.048400878906,0.102873928844929,0.0,0.0,4.48265647888184,-411.422058105469,9.07924175262451,22.0,0.0,0.41070082783699,-38.4687309265137,0.0,68.8254623413086,2.89143300056458,34.3746070861816,1.63741481304169,5.35011386871338,57.7492179870605,0.0,7.32470655441284,7.05942296981812,88.6063537597656,83.3585586547852,0.0,11.3090038299561,6.609,22.0,76.0386962890625,1835.46459960938,14.5595951080322,0.0,110.0,2166.58520507812,0.0,0.0,3092.42138671875,7.71070098876953,41.5647583007812,0.0,2.86763501167297,3270.96704101562,27.0,2.00999999046326,6.5242166519165,2.0,0.0,2545.82104492188,5.06316947937012,0.291775077581406,0.529460847377777,3.19599485397339,0.16666667163372,16.1332454681396,-0.0473481863737106,1.0,2.09383940696716,0.0,574.632263183594,0.0,-0.0542925596237183,0.0,1.20944762229919,-0.0322443544864655,0.12668651342392,0.5,0.0,-0.0217030700296164,-178.034149169922,0.0,0.629848182201385,0.0,0.481197655200958,0.0,984.23388671875,7.0,0.0,80.7622222900391,4.57499980926514,0.0,0.635286211967468,286.0,0.0360843911767006,-0.950271904468536,,0.164400517940521,-0.0888521894812584,0.0,1.98477494716644,10.0,0.145342662930489,0.0,2.0,0.858600735664368,0.0,0.0,2.0,0.87331348657608,0.0,0.0,2.0,0.0,0.364713817834854,0.22847954928875,0.545545101165771,0.0,2.0,0.0338884592056274,31.5442276000977,0.0,40.46,2.0,0.0,0.0,157.903549194336,236.19482421875,2.0,14.6720743179321,0.0,0.0,0.0,0.0,0.595275402069092,10.9242362976074,1.22670710086823,0.0,0.0,2.74906206130981,0.0,0.0,95.5805969238281,0.398520827293396,10.0,0.0,0.0,0.0,34.9739608764648,2.0,0.805894315242767,1.0,89.0796
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,26.0179996490479,2.0,0.0,0.0,1.0,0.567499995231628,11.9531211853027,0.0,32193850114048.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,2.0,1.0,0.322056263685226,2.00999999046326,0.0,0.276520878076553,0.826196551322937,113.09733581543,2.0,0.0,-30.103588104248,113.09733581543,2.98399686813354,0.0,0.0,0.0,0.826196551322937,0.0,0.0,-30.103588104248,1.0,0.0,0.0,0.0,-0.443253338336945,0.0,23.7900009155273,2.33450317382812,128.498992919922,1.0,0.0,34.2031097412109,0.0,0.0,0.0,16.2868099212646,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,2.0,0.0,-2.93790929300541e-17,8.14572465035468e-10,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.3239002227783,-3.55594489773604e-17,0.0,0.0,0.0,-7.27291631698608,1.7532069683075,1.0,0.0,32193850114048.0,-7.27291631698608,0.0,2.35998797416687,0.0,1.16618525981903,0.0,0.0,0.0,0.0,0.0,0.826196551322937,0.0,113.09733581543,0.0,0.0,0.13978,1.0,0.0,11.7436246871948,1.02456390857697,0.0,2.0,5.85309076309204,0.0,0.0,0.0,0.258198887109756,3.52679300308228,0.0,6.7299693595757e-10,0.0,3.0,1.46000003814697,0.0,0.0,0.0,0.0,0.0,0.118922658264637,0.666666686534882,0.0,0.0,0.0,-0.0594613291323185,0.0,0.0,0.0,128.498992919922,0.0,0.0,0.0,0.0,0.0,0.468125224113464,0.0,0.0,0.0,15.4016580581665,0.0,0.0,0.0,0.666666388511658,0.0,64.3067016601562,0.0,0.0,46.3903961181641,-0.35699999332428,0.0,0.468125224113464,2.0,0.0,-0.12460283190012,0.0,0.0,-0.12460283190012,0.0,0.0,0.0,0.62640368938446,0.0,1.0,0.0,0.0,0.0,1.0,0.531874775886536,0.0,0.0,0.0,0.0,0.531874775886536,0.5,0.141571313142776,0.0,0.0,0.0674133151769638,5.5602772386365e-10,0.0,23.79,0.0,0.0,0.0,31.044885635376,8.26334571838379,0.0,3.93483352661133,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.6617317199707,0.0,0.0,7.0145001411438,0.0,0.0,0.0,0.0,0.0,14.0499534606934,0.0,0.926039040088654,0.0,6.67
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,243.250001907349,13.0,4.0,0.0,0.320509254932404,3.01279997825623,11.8900003433228,0.0,1.32294428348541,2.0,13.0,0.0,3.29203581809998,7.40816326530612,0.0,2.0,5.67750644683838,6.12244897959184,6.0,280.0,4.92355966567993,0.0,0.0,4.70043992996216,0.0,9.07696342468262,685.059997558594,0.0,0.219300553202629,16.6141376495361,135.836654663086,52.0,0.412740916013718,-136.30046081543,2.83872699737549,12.1209096908569,3.34758639335632,0.0,0.0,101.327781677246,0.0,0.0,-15.1424598693848,8.0,0.0,0.0,1.0,-0.322603613138199,0.0,110.959999084473,5.29703521728516,409.184875488281,4.0,0.5,410.58203125,0.0,0.0,3.0,12.5180406570435,0.0,0.0,0.0,0.0,10.1568546295166,14.0,0.0,6.1819806098938,8.0,13.0,0.0,0.738254606723785,0.201835855841637,13.0,0.0,4.76776695251465,7.40816307067871,0.0,12.0,3.0909903049469,6.12244892120361,0.666666666666667,0.0,0.0,0.0,0.0,2.38388347625732,74.0338973999023,0.0444353297352791,0.0,1.0,1.10355341434479,-74.2866821289062,31.0365180969238,12.0,0.0,0.286482989788055,-8.25296592712402,0.0,38.5826110839844,0.728553414344788,34.3139381408691,0.25,1.43566012382507,44.3260612487793,0.0,2.31066012382507,12.5225534439087,34.389705657959,17.5490264892578,0.0,1.73299515247345,4.3783,12.0,35.8325004577637,920.453491210938,11.6607990264893,0.0,52.0,953.295166015625,0.0,0.0,1078.37683105469,9.67852687835693,37.5894813537598,0.0,3.35332870483398,1023.54962158203,30.0,1.57000005245209,9.97224903106689,0.0,0.0,869.674133300781,8.14529705047607,0.324194967746735,0.555830061435699,7.65718603134155,0.0,0.0,-0.25776344537735,1.0,4.77620124816895,0.0,527.472473144531,0.0,0.207857683300972,0.0,3.56829428672791,-0.19646829366684,0.0321987792849541,0.5,0.0,0.125257968902588,273.348205566406,0.0,1.16189503669739,0.0,0.480631202459335,0.0,546.882507324219,7.0,0.0,27.6605014801025,3.80900001525879,0.0,0.249231725931168,146.0,0.0,-0.250082701444626,0.0,0.0,-0.0277832336723804,0.0,0.926776707172394,0.0,0.218497395515442,0.176776692271233,5.0,0.0,0.0,0.0,5.0,0.967801213264465,0.0,0.0,8.0,2.0,0.750768303871155,0.315296620130539,0.753331780433655,0.0,0.0,0.0229679755866528,53.7126808166504,0.0,110.96,0.0,0.0,2.0,223.014556884766,223.776031494141,0.0,6.82260179519653,0.0,0.0,0.0,0.0,1.47084140777588,0.0,2.19089031219482,0.0,0.0,0.144439846277237,0.335410207509995,0.0,67.4418029785156,0.0,0.0,0.0,0.0,0.0,31.9740753173828,0.0,0.766610980033875,0.0,68.353
-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%2C3H3,6.0,319.153991699219,23.0,2.0,2.0,0.170457869768143,2.53629994392395,,0.0,1.18456077575684,3.0,21.0434782608696,0.0,1.25900554656982,8.39273356401384,1.0,1.0,1.68115901947021,5.5,5.0,1078.0,2.1241626739502,6.0,0.0,5.52356195449829,0.0,6.43281745910645,863.099975585938,4.0,,11.6674575805664,315.148315429688,114.0,0.814325273036957,-493.601898193359,0.0,,3.25857257843018,6.0,0.0,93.163314819336,0.0,3.91424512863159,-41.0924682617188,9.0,0.0,0.392068475484848,0.0,,0.0,71.5199966430664,,278.220886230469,13.0,0.0,435.764221191406,0.0,0.0,2.0,18.2141494750977,0.0,1.0,0.0,3.0,17.947229385376,37.0,0.0,10.4842882156372,7.0,21.043478012085,0.0555555559694767,2.36486268043518,0.228251561522484,7.0,0.0,10.725323677063,8.39273357391357,0.124002821743488,23.0,6.88235902786255,5.5,0.304347826086957,0.0,2.0,3.0,0.0,5.42603302001953,186.999313354492,0.202688753604889,0.0,0.0,4.89762687683105,-292.888153076172,23.4058971405029,23.0,1.0,0.382838010787964,-24.3830051422119,0.0,31.6839733123779,3.61649513244629,27.7901458740234,1.94220995903015,4.830078125,44.4582748413086,0.0,6.51092433929443,6.639479637146,45.1969032287598,16.0073642730713,0.0,10.3406858444214,4.9706,23.0,52.2169647216797,1184.10607910156,12.3845481872559,0.0,114.0,1382.46472167969,0.0,0.0,1943.64770507812,6.41943359375,40.394100189209,0.0,2.66311550140381,2152.31225585938,37.0,1.78999996185303,4.84636640548706,0.0,0.0,2137.96752929688,2.94912719726562,0.468742489814758,0.4208704829216,2.04498720169067,1.44224953651428,4.13085174560547,-0.213988929986954,0.800000011920929,1.43785881996155,0.0,577.36181640625,1.65458810329437,0.039333138614893,1.0,0.70361715555191,0.091245673596859,0.0269770715385675,0.444444447755814,1.0,-0.0441547483205795,-36.927433013916,0.0,0.347575187683105,2.0,0.380852341651917,0.0,929.366088867188,8.0,0.0,59.3066177368164,4.17199993133545,0.0,0.531116724014282,309.0,0.020833333954215,-0.831863045692444,0.0,0.0383675172924995,-0.0692527815699577,0.0,3.13522124290466,4.0,0.266108602285385,0.288675129413605,5.0,0.851455628871918,0.0,0.0,1.0,0.973022937774658,0.0,0.144337564706802,7.0,0.0,0.468883246183395,0.1767947524786,0.734389662742615,0.0,0.0,0.0306961480528116,39.6810607910156,0.0,94.88,0.0,0.0,0.0,165.087707519531,258.569061279297,2.0,10.8077154159546,0.0,0.0,0.0,0.0,1.88988161087036,8.5908784866333,0.838813781738281,0.908560276031494,1.15470051765442,4.25969696044922,0.0134987309575081,0.0,44.2360992431641,0.114049226045609,5.0,0.0,0.0,0.00449957698583603,,0.0,0.869960129261017,0.0,81.789
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0,133.068000793457,7.0,0.0,0.0,0.352631628513336,0.120399996638298,11.9986572265625,0.0,1.32617139816284,0.0,7.0,0.0,0.91981852054596,2.34375,0.0,3.0,0.488938212394714,2.66666666666667,0.0,44.0,0.0,0.0,0.0,3.80735492706299,0.0,0.0144961597397923,154.050003051758,1.0,0.310005456209183,7.19271421432495,124.45223236084,28.0,0.25,-109.531440734863,6.12595415115356,7.44550371170044,0.0,0.0,0.0,25.2566032409668,1.0,0.0,-20.5618553161621,4.0,0.0,0.0,0.0,-0.310396999120712,0.0,87.4300003051758,3.95274472236633,232.718963623047,4.0,0.0,204.817886352539,0.0,0.0,2.0,16.4145488739014,0.0,0.0,0.0,0.0,5.91421365737915,6.0,0.0,3.12132024765015,2.0,7.0,0.0,0.559333920478821,0.274825215339661,7.0,0.0,2.87132024765015,2.34375,0.0,6.0,1.91421353816986,2.66666674613953,0.333333333333333,0.0,0.0,0.0,0.0,0.25,44.4507522583008,0.0777639523148537,0.0,1.0,0.0,-39.1214752197266,18.4396553039551,6.0,0.0,0.371950805187225,-7.34410238265991,0.0,20.6870937347412,0.0,20.7647323608398,0.0,1.70710682868958,20.2653427124023,0.0,1.0,4.65664100646973,8.99843120574951,74.5016403198242,0.0,0.0,1.0626,6.0,1.0,224.317779541016,5.28974771499634,0.0,28.0,218.237945556641,0.0,0.0,237.654052734375,3.39047694206238,18.0883445739746,0.0,1.9767392873764,155.851867675781,15.0,1.12999999523163,2.66997361183167,1.0,0.0,27.5131607055664,1.75136542320251,0.311242431402206,0.545182824134827,0.33557802438736,0.0,0.0,-0.270283311605453,1.0,0.0,0.5,282.669555664062,0.0,0.206535488367081,0.0,0.0,-0.106848865747452,0.208588048815727,0.5,0.0,0.0149754844605923,108.266731262207,0.0,0.0,0.0,0.409037828445435,0.0,314.349304199219,3.0,0.0,36.9764022827148,-0.545000016689301,0.0,0.348438590764999,34.0,0.0,-0.306663691997528,0.0,0.0,-0.0575686283409595,0.0,1.20710682868958,0.0,0.352215349674225,0.25,4.0,0.0,0.0,0.0,4.0,0.791411936283112,0.0,0.0,2.0,1.0,0.651561379432678,0.235558122396469,0.573444604873657,0.0,1.0,0.045957088470459,12.9152393341064,0.0,87.43,0.0,0.0,1.0,83.1205062866211,73.1550445556641,0.0,5.86280345916748,0.0,0.0,0.0,0.0,0.0,0.0,0.589073300361633,0.0,0.0,1.9402951002121,0.0790964961051941,0.0,29.9951992034912,0.0,0.0,0.0,0.0,0.0,31.972677230835,0.0,0.630530416965485,0.0,32.3179
-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%29,6.0,156.107997894287,12.0,1.0,0.0,0.186088606715202,-0.613099992275238,11.8999996185303,0.0,1.22884130477905,0.0,8.59171597633136,0.0,0.277726292610168,3.39506172839506,0.0,6.0,0.365296095609665,2.04081632653061,0.0,201.0,0.330557614564896,0.0,0.0,4.58496236801147,0.0,0.375891596078873,397.059997558594,0.0,0.161636397242546,9.27862930297852,144.927856445312,62.0,0.0,-216.668319702148,6.59335660934448,8.73788356781006,0.0,0.0,2.67269611358643,31.6964302062988,0.0,0.0,-29.9977912902832,6.0,0.0,0.0,0.0,-0.279203981161118,0.0,,5.45890617370605,269.887481689453,9.0,0.0,403.483978271484,0.0,0.0,0.0,28.3594589233398,0.288675129413605,0.0,0.20412415266037,0.0,8.55204200744629,13.0,0.0,5.73718357086182,1.0,8.59171581268311,0.234708055853844,0.310479253530502,0.2392817735672,0.0,0.0,5.46255350112915,3.3950617313385,0.339345902204514,13.0,3.35105729103088,2.49307489395142,0.0769230769230769,0.0,0.0,0.0,2.0,3.01319003105164,60.1182975769043,0.0334617607295513,0.0,0.0,1.86326289176941,-89.8773422241211,14.2320699691772,13.0,0.0,0.182614490389824,-12.4435443878174,0.0,14.1599283218384,1.33633148670197,14.6618528366089,0.573766946792603,1.13807117938995,18.5722637176514,1.0,2.17271661758423,6.74794292449951,14.8280382156372,112.567192077637,0.0,2.31975698471069,-1.307,13.0,14.8246688842773,614.731079101562,6.43877744674683,0.25,62.0,701.56494140625,2.82842707633972,1.0,809.763977050781,3.7983021736145,23.8279304504395,0.0,2.22020673751831,699.65869140625,22.0,1.46000003814697,2.83387994766235,5.0,0.0,553.267578125,1.30667591094971,0.274559199810028,0.622135877609253,0.831776738166809,0.0,2.38110160827637,-0.257948398590088,1.0,0.469137102365494,0.0,302.248138427734,0.0,0.281851977109909,3.0,0.238987594842911,-0.290753066539764,0.271366983652115,0.5,0.0,0.160171255469322,124.959632873535,0.0,0.103508926928043,0.0,0.424090981483459,0.288675129413605,620.152282714844,5.0,0.129099443554878,58.357250213623,2.08200001716614,0.0,0.3493792116642,126.0,0.0801747217774391,-0.522324740886688,0.0,0.0710250064730644,-0.072316013276577,0.0,0.98559856414795,0.0,0.126693531870842,0.0,3.0,0.0,0.0,0.0,3.0,0.728632986545563,0.0,0.0,1.0,0.0,0.650620818138123,0.295442342758179,0.972683370113373,0.0,5.0,0.0683664679527283,17.7662544250488,0.0,107.43,5.0,0.0,0.0,111.953468322754,167.371353149414,0.0,11.7639389038086,0.0,1.0,0.0,0.0,1.0,2.71847081184387,0.310001134872437,0.0,0.0,5.28032541275024,0.0,0.0,35.2267990112305,0.0,0.0,3.0,0.0,0.0,14.0080919265747,0.0,0.8059783577919,3.0,39.7885
-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%2C1-2H3,6.0,326.746999740601,18.0,3.0,0.0,0.268412441015244,3.98539996147156,11.8500003814697,0.0,1.57880389690399,2.0,16.0555555555556,0.0,3.89029359817505,8.22684310018904,0.0,2.0,6.37894535064697,6.144,4.0,708.0,5.63368225097656,6.0,0.0,5.16992521286011,0.0,15.8834133148193,850.070007324219,,0.219341933727264,15.8201379776001,217.282943725586,82.0,0.16666667163372,-260.341705322266,2.01039361953735,12.2949371337891,2.60468912124634,6.0,0.0,118.817436218262,0.0,0.478091448545456,-23.9665412902832,11.0,0.0,0.0,,-0.322603493928909,0.0,110.959999084473,5.31878805160522,378.133117675781,6.0,0.5,453.0673828125,,0.0,2.0,18.9912624359131,0.0,0.0,0.0,,13.4328746795654,22.0,0.0,8.59346580505371,8.0,16.0555553436279,0.0833333358168602,1.80284869670868,0.150676235556602,11.0,0.0,7.32878637313843,8.22684288024902,0.142258897423744,18.0,5.23523759841919,6.14400005340576,0.444444444444444,,,1.0,0.0,4.01741123199463,129.373748779297,0.113959096372128,0.0,,2.57637596130371,-155.011627197266,30.3633117675781,18.0,,0.486182183027267,-14.2700624465942,0.0,51.2953643798828,1.54124927520752,42.2656745910645,0.836242616176605,2.27692127227783,58.8993225097656,0.0,3.26561498641968,11.6335706710815,49.6327514648438,46.232234954834,,2.90467572212219,6.0709,18.0,46.1238098144531,1418.84057617188,14.3969869613647,0.0,82.0,1551.7314453125,0.0,0.0,1910.88977050781,11.1060810089111,46.1426887512207,0.0,2.38371872901917,1798.82666015625,34.0,1.89999997615814,11.2886247634888,0.0,0.0,1452.2431640625,9.15103435516357,0.341792225837708,0.561521887779236,8.21018314361572,0.0,0.333333343267441,-0.258440911769867,0.833333313465118,5.11293649673462,0.0,549.183837890625,0.0,0.201358571648598,0.0,4.05038070678711,-0.194342568516731,0.077646940946579,0.454545468091965,0.0,0.0954204350709915,160.850158691406,0.0,2.44117069244385,0.0,0.531099796295166,0.0,713.409118652344,10.0,0.0,42.9578018188477,4.23000001907349,0.0,0.364926248788834,307.0,0.0277777779847383,-0.437243342399597,,0.0655177310109138,-0.0402517542243004,,1.41957592964172,2.0,0.182991549372673,0.176776692271233,5.0,0.0,0.0,0.0,5.0,0.922353088855743,0.0,0.0,8.0,,0.635073781013489,0.301523506641388,0.760925769805908,0.0,0.0,0.031895786523819,53.0022125244141,,110.96,0.0,0.0,,225.146514892578,269.763580322266,4.0,11.3077020645142,,0.0,0.0,,5.32517290115356,5.51069116592407,2.58399653434753,0.0,0.0,4.90593862533569,0.335410207509995,0.0,92.4509963989258,0.0,6.0,0.0,0.0,0.0,34.9688529968262,,0.681429505348206,0.0,87.53
-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,15.0,292.299997329712,20.0,0.0,2.0,0.197985962033272,-0.017000000923872,,0.0,1.38978612422943,0.0,14.9173553719008,2.0,2.72970271110535,6.01171875,0.0,4.0,3.99146032333374,2.493435943866,0.0,724.0,5.61305141448975,6.0,0.0,5.32192802429199,2.0,0.000288999988697469,296.059997558594,2.0,,13.6966123580933,345.440093994141,108.0,0.0,-500.762115478516,7.82612085342407,,0.0,6.0,0.0,50.6385269165039,0.0,0.0,-64.1560287475586,9.0,0.0,0.0,0.0,,0.0,,,233.403259277344,20.0,0.0,338.349548339844,0.0,0.0,0.0,25.9474086761475,0.0,0.0,0.0,0.0,14.2756567001343,38.0,0.0,9.66823387145996,0.0,14.9173555374146,0.175925925374031,0.269951283931732,0.173295050859451,2.0,0.0,8.4661693572998,6.01171875,0.417773127555847,22.0,7.9914379119873,2.49343585968018,0.0,0.0,0.0,0.0,0.0,6.77163600921631,199.955703735352,0.0197093486785889,0.0,0.0,5.76115036010742,-289.862823486328,12.1688280105591,22.0,0.0,0.261853158473969,-37.136287689209,0.0,34.5244216918945,4.09578990936279,29.6756954193115,2.90776705741882,3.89331889152527,47.0190200805664,0.0,6.67327117919922,11.0531053543091,65.8111114501953,235.333389282227,0.0,10.3786191940308,2.15136,22.0,53.3403434753418,1881.42578125,11.6245155334473,0.200000002980232,108.0,2310.60913085938,0.0,1.0,3404.0927734375,7.48245429992676,36.9111709594727,0.0,2.37355518341064,3657.9609375,24.0,2.33999991416931,6.50081920623779,0.0,0.0,2892.39599609375,5.86903953552246,0.486324965953827,0.532698035240173,4.54733562469482,0.200000002980232,12.7624530792236,-0.114097781479359,0.800000011920929,3.71890878677368,0.0,343.509948730469,0.0,-0.0961565524339676,6.0,2.40251278877258,0.0597569458186626,0.406558007001877,0.444444447755814,0.0,-0.08978271484375,-112.036842346191,0.0,1.52427458763123,0.0,0.595234930515289,0.0,839.111694335938,8.0,0.0,90.1034317016602,1.3400000333786,0.0,0.596776485443115,306.0,0.168402776122093,-0.86510819196701,0.0,0.346851021051407,-0.110834866762161,0.0,1.26256453990936,2.0,0.138943001627922,0.0,4.0,0.508714139461517,0.0,0.0,6.0,0.593442022800446,0.0,0.0,0.0,0.0,0.403223514556885,0.355246692895889,0.584527015686035,0.0,0.0,0.0448263064026833,29.8596992492676,0.0,138.2,0.0,0.0,0.0,135.103912353516,195.85139465332,4.0,15.0194854736328,0.0,0.0,0.0,0.0,4.19578075408936,14.3636169433594,0.96083414554596,0.0,0.0,3.52624320983887,0.0,0.0,54.2957992553711,0.331546127796173,10.0,0.0,2.0,0.0,,0.0,0.828878462314606,0.0,76.972
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,138.917995452881,5.0,0.0,0.0,,-2.40560007095337,15.9937610626221,0.0,,0.0,5.0,0.0,0.0,1.0,0.0,4.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,3.32192802429199,0.0,5.78691148757935,4.05000019073486,1.0,30.0391426086426,,,20.0,0.0,,,2.46533966064453,0.0,0.0,0.0,,0.0,0.0,,2.0,0.0,0.0,0.0,-7.51094722747803,0.0,86.25,1.45597112178802,,5.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,4.5,0.0,0.0,2.0,0.0,5.0,0.0,,,5.0,0.0,3.0,1.0,0.0,4.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,14.0319995880127,4.0,0.0,,,0.0,46.0090942382812,0.0,33.2377510070801,0.0,0.0,10.6468143463135,0.0,0.0,,0.0,,0.0,0.0,-0.856,4.0,0.0,15.4143323898315,2.73203825950623,0.0,20.0,15.0307598114014,0.0,0.0,14.0874357223511,0.948683321475983,7.51800012588501,3.0,,0.0,5.0,0.910000026226044,0.0,0.0,0.0,0.0,0.0,1127.91345214844,,0.0,3.0,0.0,-902.330749511719,1.0,0.0,0.0,,0.0,338.374053955078,0.0,0.0,0.0,,0.5,0.0,0.0,,0.0,0.0,0.0,,0.0,,1.0,0.0,,-0.152999997138977,0.0,,12.0,0.0,,0.0,0.0,,0.0,2.0,0.0,,0.5,2.0,0.0,0.0,0.0,4.0,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,86.25,3.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,1.44289994239807,0.0,0.0,0.0,0.0,0.0,74.9217987060547,0.0,,0.0,2.3652
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,6.0,88.0649976730347,7.0,0.0,0.0,0.595431268215179,0.840300023555756,11.8500003814697,0.0,1.35965597629547,0.0,5.14285714285714,0.0,0.086066298186779,2.34375,0.0,0.0,0.0745356008410454,1.5,0.0,42.0,0.0573775321245193,6.0,0.0,3.80735492706299,,0.706104099750519,127.01000213623,,0.104978062212467,4.58359575271606,110.788276672363,30.0,0.0,-67.0573348999023,20.5012626647949,6.71390008926392,0.0,6.0,0.0,9.68499279022217,0.0,0.0,-16.2345237731934,4.0,0.0,0.0,,-0.360415607690811,1.0,20.2299995422363,4.59418439865112,191.392044067383,7.0,0.0,115.844749450684,,0.0,0.0,18.1065578460693,0.0,0.0,0.0,,5.11288404464722,5.0,0.0,3.3938467502594,0.0,5.14285707473755,0.102062076330185,7.22788406903874e-09,0.415239036083221,0.0,0.0,2.74318218231201,2.34375,0.102062076330185,7.0,1.89384686946869,1.5,0.0,,,0.0,,1.30671286582947,33.4780349731445,1.57690260849108e-09,,,0.901047587394714,-20.26340675354,6.559241771698,7.0,,0.377281457185745,-4.90575361251831,,7.77446889877319,0.20412415266037,7.33209180831909,0.0,0.40824830532074,8.66418361663818,0.0,0.433012694120407,2.68030786514282,5.66418409347534,72.5693588256836,,0.40824830532074,1.3922,7.0,1.33209192752838,270.770050048828,3.83396482467651,0.0,30.0,280.435668945312,0.0,0.0,309.035888671875,2.13429045677185,15.3627576828003,0.0,1.90328788757324,183.180419921875,13.0,2.00999999046326,1.33554911613464,1.0,0.0,28.9534301757812,0.756193578243256,0.0549920089542866,0.49190679192543,0.427994102239609,0.0,0.0,-0.0175801925361156,0.333333343267441,0.242140486836433,0.0,229.610961914062,0.0,-0.00918847601860762,0.0,0.0286887660622597,-0.000699272553902119,0.240152508020401,0.25,0.0,-2.80631793430075e-05,80.6037673950195,0.0,0.0,0.0,0.49046778678894,0.0,182.902084350586,3.0,0.0,34.3410835266113,0.94599997997284,0.0,0.36662968993187,45.0,0.0320750139653683,-0.221911653876305,,0.0143443830311298,-0.0537246242165565,,0.288675129413605,1.0,0.35981348156929,0.0,1.0,0.0,0.0,0.0,1.0,0.759847521781921,0.0,0.0,0.0,,0.633370339870453,0.188570722937584,0.383363008499146,0.0,1.0,0.0599197149276733,5.10139751434326,,20.23,1.0,0.0,,57.8349075317383,35.0060043334961,5.0,5.47144556045532,,,0.0,,6.08364343643188,3.04182171821594,0.0745356008410454,0.0,0.0,13.7227153778076,0.0,0.0,32.5612983703613,0.0,6.0,,0.0,0.0,15.9949159622192,,0.456960737705231,0.0,28.1068
-InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,105.921998977661,3.0,0.0,0.0,1.0,0.729499995708466,11.9998188018799,0.0,21649088839680.0,0.0,3.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,2.58496260643005,1.0,0.532170236110687,2.01999998092651,0.0,0.282771736383438,1.47376239299774,78.4023742675781,6.0,0.0,-18.8719444274902,78.4023742675781,5.89036512374878,0.0,0.0,0.0,1.47376239299774,0.0,0.0,-18.8719444274902,2.0,0.0,0.0,0.0,-0.240711137652397,0.0,23.7900009155273,4.11899852752686,207.76448059082,2.0,0.0,50.0102233886719,0.0,0.0,0.0,17.1267623901367,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,3.0,0.0,-3.19275371356565e-17,2.58246007911467e-10,3.0,0.0,0.70710676908493,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,22.4361610412598,-2.1663964467521e-17,0.0,0.0,0.0,-5.40052509307861,1.95000004768372,2.0,0.0,21649088839680.0,-5.40052509307861,0.0,46.6180801391602,0.0,7.81886053085327,0.0,0.0,7.75825214385986,0.0,0.0,1.47376239299774,0.0,149.319076538086,0.0,0.0,0.86238,2.0,0.0,73.8623504638672,2.91117453575134,0.0,6.0,51.1632652282715,0.0,0.0,20.2006053924561,1.20558726787567,5.90999984741211,0.0,3.80593251358974e-10,0.0,3.0,1.35000002384186,0.439155042171478,0.0,0.0,0.0,0.0,0.11546678841114,0.666666686534882,0.0,0.0,0.0,-0.0575265251100063,1.0,0.0,0.0,136.847778320312,0.0,-0.000206869022804312,0.0,0.0,0.0,0.521790266036987,0.5,0.0,0.0,129.362106323242,0.0,0.0,0.0,0.666667103767395,0.0,68.8821640014648,1.0,0.0,35.998706817627,0.602999985218048,0.0,0.27397432923317,6.0,0.0,-0.0659473463892937,1.0,0.0,-0.0659473463892937,0.0,0.0,0.0,0.996429562568665,0.0,1.0,0.0,0.0,0.0,1.0,0.478209733963013,0.0,0.0,0.0,0.0,0.726025700569153,0.5,0.174758955836296,0.0,0.0,0.0598488673567772,5.60903989921258e-10,0.0,23.79,0.0,0.0,0.0,59.4553108215332,14.3112678527832,0.0,4.9011116027832,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,70.6635055541992,0.0,0.0,15.3908004760742,0.0,0.0,0.0,1.0,0.0,78.9185180664062,0.0,0.642983555793762,0.0,14.54
-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%2C1H3,12.0,434.644988059998,30.0,2.0,2.0,0.123779602348804,1.61039996147156,,0.0,1.3422224521637,2.0,26.2539021852237,0.0,1.33146333694458,11.7438016528926,2.0,4.0,1.50493860244751,7.82840236686391,4.0,2719.0,1.65050780773163,12.0,0.0,5.90689039230347,0.0,2.59338808059692,1066.11999511719,4.0,,21.7106666564941,404.617126464844,150.0,0.0,-1026.7177734375,1.20205998420715,,1.14099156856537,12.0,0.0,221.215957641602,0.0,1.00009059906006,-62.5032196044922,16.0,0.0,0.0666666701436043,0.0,,0.0,95.9700012207031,,331.417633056641,19.0,0.608220219612122,840.973754882812,1.0,0.0,1.0,20.5089626312256,0.0,1.0,0.0,3.0,22.4743270874023,46.0,0.0,14.0230941772461,10.0,26.2539024353027,0.136082768440247,0.716853618621826,0.407153159379959,9.0,0.0,13.5483522415161,11.7438020706177,0.276854544878006,31.0,9.75496673583984,7.82840251922607,0.32258064516129,0.0,1.0,4.0,0.0,7.43822765350342,297.812286376953,0.0330184996128082,0.0,0.0,5.98611402511597,-755.700012207031,27.1606903076172,31.0,0.0,0.340234488248825,-46.0045433044434,0.0,48.0001564025879,3.86503672599792,38.6269454956055,2.7624499797821,5.52587032318115,60.7958450317383,0.0,7.19236278533936,12.1542463302612,63.0229530334473,88.2849502563477,0.0,9.98253154754639,5.3024,31.0,60.5966949462891,1492.07922363281,15.9510536193848,0.0,150.0,1724.41589355469,0.0,0.0,2355.9091796875,8.56147193908691,50.9133071899414,0.0,8.83956718444824,2448.91479492188,43.0,2.11999988555908,5.96944141387939,0.0,0.0,2200.4296875,3.79345273971558,1.05155885219574,0.529048025608063,2.41224527359009,1.19526600837708,7.40534687042236,-0.558466255664825,1.0,1.51451098918915,2.51648926734924,647.749816894531,1.52960360050201,0.0591758377850056,2.0,0.757214725017548,0.220341101288795,0.119946703314781,0.5,0.0,-0.616881966590881,-73.1995010375977,0.0,0.423099100589752,1.0,0.472939908504486,0.0,1867.69152832031,15.0,0.0,83.0121841430664,5.46500015258789,0.0,0.549725592136383,737.0,0.0481125228106976,-1.39493107795715,0.0,0.0817336365580559,-0.0849188417196274,0.0,3.24673223495483,6.0,0.164221227169037,0.288675129413605,7.0,0.838727176189423,0.0,0.0,5.0,0.880053281784058,0.0,0.144337564706802,10.0,3.0,0.450274437665939,0.169871240854263,1.14257335662842,0.0,0.0,0.027864120900631,122.487770080566,0.0,107.65,0.0,0.0,0.0,243.934906005859,618.985900878906,6.0,15.0953092575073,0.0,0.0,0.0,0.0,5.83003234863281,17.3613338470459,0.782682538032532,0.0,1.48112416267395,0.0,0.0134987309575081,0.0,43.6910018920898,0.115710437297821,10.0,0.0,0.0,0.00449957698583603,,0.0,0.557071089744568,0.0,98.7075
-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%2C1H3,18.0,302.223992347717,24.0,1.0,0.0,0.199832320213318,0.990599989891052,11.9882841110229,0.0,1.41006052494049,3.0,18.7810650887574,0.0,0.594517946243286,10.2222222222222,2.0,1.0,0.725646257400513,6.68244575936884,2.0,1693.0,0.755476355552673,18.0,0.0,5.58496236801147,0.0,0.981288373470306,1473.0400390625,0.0,0.16755498945713,21.2461471557617,228.796432495117,118.0,0.0,-392.469146728516,3.16988563537598,8.51905822753906,2.22053337097168,18.0,0.0,218.625778198242,0.0,1.32820665836334,-21.694803237915,16.0,0.0,0.0,0.0,-0.342916786670685,0.0,40.5800018310547,6.00899076461792,487.399017333984,14.0,0.608220219612122,836.066711425781,0.0,0.0,1.0,29.2770919799805,0.0,0.0,0.0,0.0,16.614673614502,30.0,0.0,11.7928266525269,7.0,18.7810649871826,0.287457466125488,1.50470781326294,0.204704612493515,5.0,0.0,10.0487499237061,10.222222328186,0.262188702821732,26.0,7.8858995437622,6.68244552612305,0.269230769230769,0.0,0.0,0.0,0.0,6.28005695343018,163.86296081543,0.0708226189017296,0.0,0.0,5.14185523986816,-281.084594726562,27.8389339447021,26.0,0.0,0.337031900882721,-15.5377187728882,1.0,26.6833953857422,2.82764840126038,28.3249225616455,1.98469686508179,2.02338242530823,37.2067565917969,1.0,2.94320964813232,15.3922548294067,34.0956687927246,45.2935447692871,0.0,3.75519585609436,4.7202,26.0,27.3249225616455,1299.77062988281,13.4619693756104,0.0,118.0,1444.0517578125,0.0,1.0,1817.96533203125,7.82900428771973,51.3750686645508,0.0,4.34918403625488,1673.28503417969,43.0,3.22000002861023,5.29396677017212,0.0,0.0,1398.55725097656,3.24703359603882,0.483245104551315,0.561363935470581,2.09905982017517,0.0,2.21892499923706,-0.255950272083282,1.0,1.38088130950928,0.0,670.901916503906,0.0,-0.0325442887842655,0.0,0.580627024173737,0.085862934589386,0.0632418766617775,0.5,0.0,-0.147970616817474,258.602600097656,0.0,0.335092395544052,0.0,0.511664748191833,0.0,1228.53588867188,15.0,0.0,50.9718933105469,2.64100003242493,0.0,0.319460868835449,638.0,0.0846979916095734,-0.547991633415222,0.0,0.0459180399775505,-0.030291736125946,0.0,1.10517168045044,4.0,0.0975745990872383,0.0,4.0,0.0,0.0,0.0,4.0,0.936758100986481,0.0,0.0,7.0,3.0,0.680539131164551,0.293354570865631,1.16737222671509,0.0,0.0,0.0408786348998547,96.6488494873047,0.0,40.58,0.0,0.0,0.0,349.072967529297,598.787170410156,13.0,20.9681205749512,0.0,0.0,0.0,0.0,16.9528312683105,15.897159576416,0.423495441675186,0.0,0.0,0.589169204235077,0.0,0.0,104.525802612305,0.0,15.0,0.0,0.0,0.0,15.9969310760498,0.0,0.719386041164398,1.0,92.78
-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%2C1H3,12.0,292.204992294312,23.0,4.0,3.0,0.170793071389198,1.53629994392395,11.8500003814697,0.0,1.25062811374664,4.0,19.3263888888889,0.0,0.689586639404297,10.78,2.0,4.0,0.850783288478851,6.42804967129291,3.0,1340.0,0.878518044948578,12.0,0.0,5.52356195449829,0.0,2.36021757125854,1430.0400390625,2.0,0.295319974422455,22.5980987548828,215.72248840332,108.0,0.0,-393.784271240234,2.65087604522705,9.72765064239502,1.88038718700409,12.0,0.0,203.616424560547,0.0,0.70085734128952,-31.8177509307861,14.0,0.0,0.0,0.0,-0.312027782201767,0.0,52.5999984741211,4.92710399627686,504.479919433594,12.0,0.200000002980232,920.888061523438,0.0,0.0,1.0,35.265754699707,0.0,0.0,0.0,0.0,16.4933528900146,31.0,0.0,11.2195453643799,9.0,19.3263893127441,0.185395404696465,1.48629236221313,0.150349617004395,7.0,0.0,9.14390182495117,10.7799997329712,0.168393835425377,24.0,7.35468292236328,6.42804956436157,0.375,0.0,0.0,0.0,0.0,5.72011423110962,155.363845825195,0.06577068567276,0.0,0.0,4.47736597061157,-283.604370117188,27.6121406555176,24.0,0.0,0.457834511995316,-22.9152202606201,0.0,26.0978755950928,2.55774283409119,25.9925518035889,1.6691118478775,2.37849545478821,33.5414886474609,0.0,3.67015910148621,17.7141895294189,35.317195892334,133.641510009766,0.0,5.07293701171875,4.0005,24.0,34.645565032959,1245.00085449219,13.1575727462769,0.0,108.0,1384.1923828125,0.0,0.0,1746.57409667969,7.69254112243652,49.9838600158691,0.0,3.39761543273926,1744.67468261719,43.0,3.10999989509583,5.09678745269775,0.0,0.0,1535.60217285156,3.31069374084473,0.550307333469391,0.495880007743835,2.02693772315979,0.200000002980232,4.32963848114014,-0.373200178146362,1.0,1.26641654968262,1.26491105556488,586.560913085938,0.0,0.20719438791275,2.0,0.595686554908752,-0.0427294597029686,0.185561031103134,0.5,0.0,-0.318189740180969,288.757446289062,2.0,0.328884333372116,0.0,0.296913594007492,0.0,1314.67236328125,13.0,0.0,67.0835037231445,3.38800001144409,0.0,0.299530357122421,492.0,0.0598527938127518,-0.5467689037323,0.0,0.050458237528801,-0.0441788993775845,0.0,0.947694182395935,3.0,0.161237567663193,0.0,4.0,0.248005643486977,0.0,0.0,4.0,0.814438939094543,0.0,0.0,9.0,2.0,0.700469672679901,0.337909758090973,1.27865171432495,0.0,0.0,0.0489664487540722,91.564323425293,0.0,52.6,0.0,0.0,0.0,363.327667236328,663.225769042969,9.0,25.3984813690186,0.0,0.0,0.0,0.0,16.0009994506836,16.7202339172363,0.34552201628685,0.0,0.0,1.81531202793121,0.0,0.0,91.9810028076172,0.0448895953595638,9.0,0.0,0.0,0.0,15.9979333877563,0.0,0.907110452651978,2.0,87.194
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.0,96.0879974365234,8.0,1.0,1.0,0.139904662966728,1.51470005512238,11.8500003814697,0.0,1.34396553039551,2.0,6.125,0.0,0.253933906555176,3.11111111111111,0.0,0.0,0.253933906555176,1.8,1.0,64.0,0.169289261102676,6.0,0.0,4.0,,2.2943160533905,268.0,,0.0900528952479362,6.27086448669434,90.0374908447266,34.0,0.0,-39.7346878051758,4.71219968795776,8.12963104248047,2.00414514541626,6.0,0.0,18.3389129638672,,0.5,-5.38462972640991,5.0,0.0,0.0,,-0.210048526525497,0.0,0.0,5.44758939743042,239.758758544922,6.0,0.0,105.808586120605,,0.0,1.0,10.6135520935059,0.0,0.0,0.0,,5.81999111175537,7.0,0.0,3.9318516254425,1.0,6.125,0.102062076330185,0.444004207849503,0.243496358394623,2.0,0.0,2.91228413581848,3.11111116409302,0.0721687823534012,8.0,2.30209517478943,1.79999995231628,0.125,,,0.0,,1.59538793563843,29.6940269470215,0.0708043053746223,,,1.10517168045044,-13.1043510437012,10.9320697784424,8.0,,0.342279940843582,-1.77583074569702,,8.0,0.348461717367172,8.0,0.144337564706802,0.492799282073975,9.0,0.0,0.594861328601837,4.29992771148682,7.0,0.0,,0.492799282073975,2.249,8.0,3.0,380.579162597656,5.09385824203491,0.0,34.0,395.764465332031,0.0,0.0,444.308013916016,2.97134375572205,20.7479305267334,0.0,1.52693271636963,321.839263916016,18.0,2.33999991416931,1.83915197849274,0.0,0.0,118.681030273438,1.25107300281525,0.00121357454918325,0.568751096725464,0.713712811470032,0.0,0.0,-0.000279268540907651,0.666666686534882,0.407100260257721,0.0,329.796234130859,0.0,-0.000278649618849158,0.0,0.123928338289261,-4.63812102680095e-05,0.0,0.400000005960464,0.0,-2.44767352342024e-06,149.721267700195,0.0,0.0453609228134155,0.0,0.432934492826462,0.0,145.543273925781,4.0,0.0,15.9981813430786,2.93799996376038,0.0,0.273009449243546,60.0,0.0320750139653683,-0.120482534170151,,0.0226804614067078,-0.016327140852809,,0.20412415266037,1.0,0.140554934740067,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,1.0,,0.726990580558777,0.264274507761002,0.320830166339874,0.0,0.0,0.0321821495890617,9.15285110473633,,0.0,0.0,0.0,,79.0715408325195,34.8952751159668,5.0,3.50030946731567,,,0.0,,7.73231601715088,3.96540641784668,0.117851130664349,0.0,0.0,2.75489544868469,0.0,0.0,40.0862007141113,0.0,5.0,,0.0,0.0,12.1500825881958,,0.843566119670868,1.0,35.82
-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%2C1H3,6.0,296.192992210388,23.0,8.0,2.0,0.1882134526968,-2.66849994659424,11.9966630935669,0.0,1.33539569377899,0.0,19.3263888888889,0.0,1.04144847393036,9.474609375,1.0,3.0,1.39559316635132,6.09418282548476,1.0,1150.0,1.48693943023682,6.0,0.0,5.52356195449829,0.0,7.12089204788208,1994.05004882812,1.0,0.312511026859283,14.0591697692871,154.516891479492,112.0,0.0,-322.206726074219,5.55306959152222,10.170352935791,1.95609426498413,6.0,0.0,101.415031433105,0.0,1.86484360694885,-40.4753303527832,10.0,0.0,0.0,0.0,-0.392585426568985,2.0,,5.11224126815796,397.626190185547,11.0,0.0,829.151000976562,0.0,0.0,1.0,24.8868083953857,0.0,0.0,0.0,0.0,16.8196258544922,35.0,0.0,10.9692344665527,0.0,19.3263893127441,0.0555555559694767,0.79595959186554,0.393253177404404,0.0,0.0,9.8835334777832,9.474609375,0.182469829916954,24.0,7.27757406234741,6.09418296813965,0.0,0.0,0.0,0.0,0.0,6.30724716186523,85.3154296875,0.0566149801015854,0.0,0.0,4.09960126876831,-177.904205322266,31.2973823547363,24.0,0.0,0.440768897533417,-22.3481712341309,0.0,26.8723449707031,3.33329963684082,25.9925518035889,1.81424129009247,2.87188720703125,36.0953903198242,2.0,5.10298681259155,7.73439693450928,39.317195892334,170.500106811523,0.0,6.22625827789307,3.2908,24.0,45.3047866821289,1420.81787109375,13.6243925094604,0.0,112.0,1595.26159667969,0.0,1.0,2066.02978515625,8.40971183776855,53.0266189575195,0.0,5.52881288528442,2217.919921875,49.0,2.89000010490417,6.39900779724121,3.0,0.0,2230.19287109375,4.32777738571167,0.460017919540405,0.407298356294632,3.05996179580688,0.92028933763504,6.89726161956787,-0.217294499278069,0.428571432828903,1.96998369693756,0.970983564853668,381.642974853516,0.0,0.0593535155057907,1.0,1.34899568557739,-0.117039069533348,0.308796972036362,0.300000011920929,0.0,0.107999637722969,243.109298706055,3.0,0.786048769950867,0.0,0.487328439950943,0.0,1151.35766601562,9.0,0.0,65.3621368408203,3.23600006103516,0.0,0.279849380254745,392.0,0.020833333954215,-0.583556592464447,0.0,0.0437819585204124,-0.0733058750629425,0.0,1.61520767211914,4.0,0.142104625701904,0.0,5.0,0.212690398097038,0.0,1.0,5.0,0.691203057765961,0.0,0.0,0.0,1.0,0.720150649547577,0.162598893046379,1.50169587135315,0.0,3.0,0.0450731180608273,53.3190116882324,0.0,86.99,3.0,0.0,0.0,219.546539306641,457.809967041016,2.0,13.7410793304443,0.0,0.0,0.0,0.0,12.6762380599976,19.0980911254883,0.64108020067215,0.0,0.0,0.0,0.0,0.0,78.5240020751953,0.052069615572691,4.0,0.0,0.0,0.0,15.9997510910034,3.0,0.753469526767731,10.0,86.6789
-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%2C1-5H3,12.0,270.22999382019,22.0,0.0,4.0,0.18506233394146,3.22140002250671,11.8500003814697,0.0,1.42359638214111,0.0,18.3402646502836,0.0,1.28525996208191,8.74089490114464,0.0,3.0,1.47128522396088,5.8641975308642,4.0,1261.0,1.49078774452209,12.0,0.0,5.45943164825439,0.0,10.3774175643921,1654.03002929688,0.0,0.111675068736076,17.4261169433594,181.096282958984,108.0,1.29685282707214,-238.504455566406,2.63805937767029,9.37973117828369,7.77146196365356,12.0,0.25,197.93017578125,0.0,6.40648508071899,-12.3155908584595,14.0,1.0,0.0,0.0,-0.244727745652199,0.0,27.9599990844727,6.07121133804321,521.769226074219,17.0,0.0,687.171936035156,0.0,0.0,5.0,21.7150859832764,0.0,0.0,0.0,0.0,16.1125202178955,30.0,0.0,10.4523973464966,4.0,18.3402652740479,0.136082768440247,1.68593454360962,0.328350394964218,6.0,0.0,9.57104778289795,8.74089527130127,0.368390560150146,23.0,7.27881050109863,5.86419773101807,0.173913043478261,0.0,0.0,0.0,0.0,5.45541572570801,127.286338806152,0.0967475771903992,0.0,0.0,4.05596828460693,-167.63655090332,29.7637615203857,23.0,1.0,0.335523903369904,-8.65620422363281,0.0,23.079963684082,2.72839641571045,24.1632976531982,1.20028328895569,3.12910223007202,32.3847160339355,0.0,4.07780075073242,10.0183095932007,31.9942226409912,27.1551418304443,0.0,5.09798383712769,4.8718,23.0,24.3570995330811,1387.87707519531,13.9604425430298,0.0,108.0,1542.56420898438,0.0,0.0,2000.84338378906,7.40329027175903,52.0762405395508,0.0,5.72187232971191,1882.27136230469,45.0,3.22000002861023,5.73448991775513,0.0,0.0,1428.86767578125,3.46250462532043,0.221172869205475,0.612674534320831,2.23682713508606,0.0,3.27389073371887,-0.186606049537659,1.0,1.2901850938797,0.0,675.710388183594,0.0,0.165028631687164,0.0,0.725323855876923,-0.158543229103088,0.0386349037289619,0.5,0.0,0.112170286476612,340.672943115234,0.0,0.209164381027222,0.0,0.475397884845734,0.0,925.676391601562,13.0,0.0,34.0306777954102,3.0550000667572,0.0,0.257654249668121,493.0,0.0481125228106976,-0.339331567287445,0.0,0.117741622030735,-0.0175219736993313,0.0,1.67076325416565,6.0,0.0738453194499016,0.0,3.0,0.235702261328697,2.0,0.0,3.0,0.961365103721619,1.0,0.0,4.0,0.0,0.742345750331879,0.181176513433456,0.97767198085785,0.0,0.0,0.0308950785547495,83.8604049682617,0.0,27.96,0.0,0.0,0.0,366.733581542969,482.989440917969,6.0,15.2627849578857,0.0,2.0,0.0,0.0,6.14065170288086,12.7102041244507,0.900179088115692,0.0,0.0,1.54376125335693,0.0,0.0,100.993698120117,0.0745356008410454,8.0,0.0,0.0,0.0,14.0051031112671,0.0,0.687974810600281,0.0,95.899
-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%2C1-2H3,11.0,398.082989692688,26.0,2.0,1.0,0.133786827325821,2.30010008811951,11.9884796142578,0.0,1.2688330411911,3.0,22.2908093278464,0.0,1.94238328933716,9.46745562130178,1.0,6.0,2.34762477874756,5.09342560553633,4.0,1687.0,2.77377724647522,6.0,0.0,5.70043992996216,0.0,5.29046010971069,1199.10998535156,2.0,0.371390044689178,16.6220397949219,335.078155517578,132.0,0.0833333358168602,-787.767578125,2.18699550628662,10.9009342193604,1.50225532054901,6.0,0.0,122.646293640137,0.0,3.23540425300598,-61.6231346130371,13.0,1.41421353816986,0.0,0.0,-0.329440176486969,0.0,,3.71550059318542,386.445617675781,11.0,0.0,908.532287597656,2.0,0.0,2.0,26.9526519775391,0.0,0.0,0.0,3.0,19.5934944152832,43.0,0.078567422926426,12.1668100357056,7.0,22.2908096313477,0.303412228822708,0.661965668201447,0.329763859510422,8.0,0.0,11.386176109314,9.46745586395264,0.617656052112579,27.0,9.14730930328369,5.09342575073242,0.259259259259259,0.0,0.0,5.0,0.0,7.57652282714844,241.766860961914,0.0398245751857758,0.0,0.0,5.15545129776001,-568.393005371094,29.0723114013672,27.0,2.0,0.275865077972412,-44.4625549316406,0.0,49.3350105285645,3.44541645050049,35.3342971801758,2.49416971206665,5.29610776901245,55.9228210449219,3.0,8.33028793334961,10.4787263870239,64.8817825317383,149.13151550293,0.0,11.1513414382935,3.243,27.0,67.1819458007812,1594.91943359375,15.3218173980713,0.0,132.0,1875.72497558594,0.0,1.0,2650.70825195312,8.43720054626465,48.8056869506836,0.0,5.48134803771973,2735.28344726562,42.0,1.89999997615814,6.36074876785278,1.0,0.0,2494.30322265625,4.33819580078125,0.886712074279785,0.566149353981018,2.88491129875183,0.111111111938953,10.0921936035156,-0.559253811836243,0.857142865657806,1.86367797851562,0.471404522657394,572.392272949219,0.0,0.29700893163681,2.0,0.98779582977295,-0.28104293346405,0.206689670681953,0.461538463830948,0.0,0.130621001124382,51.3674545288086,0.0,0.587563931941986,0.0,0.426818609237671,0.0,1696.2998046875,12.0,0.0,88.5757904052734,3.07100009918213,0.0288675129413605,0.464403480291367,526.0,0.0925863832235336,-1.09181094169617,0.0,0.147609978914261,-0.0854069367051125,0.0,2.25423812866211,4.0,0.128960177302361,0.0,4.0,0.768694400787354,0.0,0.0,6.0,0.793310344219208,0.0,0.0,7.0,1.0,0.535596489906311,0.222808673977852,1.25918555259705,0.0,0.0,0.0373551845550537,68.002571105957,0.0,66.12,0.0,0.0,0.0,278.829681396484,655.527648925781,2.0,19.4469795227051,0.0,0.0,0.0,0.0,1.57780849933624,11.0652961730957,1.00164437294006,0.5,0.0,0.121668711304665,0.0,0.0,91.394302368164,0.207344710826874,5.0,1.0,0.0,0.0,34.969856262207,0.0,0.744076907634735,2.0,88.76
-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%2C1-5H3,17.0,394.280990600586,31.0,1.0,2.0,0.136676371097565,2.26399993896484,11.8900003433228,2.0,1.20528411865234,0.0,25.6198347107438,0.0,1.81360375881195,11.9234404536862,2.0,4.0,2.34572005271912,8.06584362139918,6.0,3340.0,2.44044899940491,12.0,0.0,5.95419645309448,0.0,5.12569618225098,3166.07006835938,1.0,0.293820798397064,21.749532699585,215.225799560547,158.0,1.42173683643341,-511.516967773438,0.537149548530579,10.2907934188843,6.40968894958496,12.0,0.25,259.216644287109,0.0,5.37931966781616,-24.1264781951904,18.0,1.0,1.76585781574249,0.0,-0.324989348649979,0.0,,4.8949818611145,537.547180175781,9.0,0.400594353675842,1277.56298828125,0.0,0.0,5.0,25.7858142852783,0.0,1.0,0.0,0.0,22.4325103759766,43.0,0.078567422926426,14.7261657714844,9.0,25.6198348999023,0.453641355037689,1.35675144195557,0.291059076786041,7.0,0.0,14.0650482177734,11.9234399795532,0.590638935565948,33.0,10.1158876419067,8.06584358215332,0.272727272727273,0.0,0.0,0.0,0.0,8.48501682281494,162.016174316406,0.062380712479353,0.0,0.0,6.22382640838623,-385.05615234375,41.9154167175293,33.0,1.0,0.339447975158691,-18.1617603302002,0.0,35.1778411865234,3.89522290229797,36.5707473754883,2.68826079368591,4.28997325897217,51.9783363342285,3.0,6.93486785888672,14.0623826980591,49.0339584350586,65.8776245117188,0.0,8.57505989074707,5.02680000000001,33.0,46.5877494812012,1874.20678710938,18.7400798797607,0.0,158.0,2135.89038085938,0.0,1.0,2886.197265625,10.412296295166,69.418586730957,0.0,6.33039903640747,2660.28442382812,62.0,3.32999992370605,8.65423011779785,1.0,0.0,2360.06176757812,4.82290697097778,0.625993251800537,0.496821284294128,3.28390169143677,0.0,4.62200021743774,-0.283996939659119,1.0,2.03958749771118,0.543690204620361,686.895385742188,1.00445079803467,-0.0151806613430381,1.0,0.955175757408142,-0.102268852293491,0.0875132754445076,0.5,0.0,0.0556135140359402,322.321380615234,0.0,0.522760212421417,0.0,0.369014889001846,0.0,1789.07995605469,17.0,0.0,49.9122924804688,3.57399988174438,0.0430331490933895,0.2859106361866,924.0,0.188332498073578,-0.679510235786438,0.0,0.204523503780365,-0.0320501364767551,0.0,3.11484742164612,3.0,0.123581647872925,0.353553384542465,6.0,0.365856766700745,1.0,0.0,7.0,0.912486732006073,0.0,0.0,9.0,3.0,0.714089393615723,0.234920158982277,1.6971423625946,0.0,0.0,0.0342544354498386,116.688430786133,0.0,74.94,0.0,0.0,0.0,404.651000976562,961.71484375,9.0,19.4108638763428,0.0,1.0,0.0,0.0,11.0891923904419,16.3088397979736,1.89100027084351,0.0,1.23731684684753,0.0932754278182983,0.20412415266037,0.0,128.083099365234,0.12015949934721,10.0,1.0,0.0,0.0,15.9979448318481,0.0,0.975184500217438,1.0,118.4545
-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%29,6.0,297.192994117737,20.0,0.0,2.0,0.190706938505173,2.63299989700317,11.8900003433228,0.0,1.69257426261902,2.0,18.05,0.0,1.5284651517868,6.40582726326743,1.0,5.0,1.51105725765228,4.76470588235294,3.0,804.0,1.87703907489777,6.0,0.0,5.32192802429199,0.0,6.93268918991089,709.090026855469,2.0,0.511812686920166,12.2183637619019,277.126708984375,102.0,0.577757060527802,-505.970367431641,6.49561595916748,10.7926979064941,2.00414514541626,6.0,0.25,80.8716506958008,0.0,5.36573028564453,-49.4443321228027,9.0,0.0,0.458566069602966,0.0,-0.348256319761276,0.0,87.1399993896484,4.48444938659668,300.838195800781,13.0,0.0,549.262145996094,0.0,0.0,3.0,27.5202102661133,0.0,1.0,0.0,3.0,15.7151784896851,31.0,0.0,8.93735885620117,4.0,18.0499992370605,0.0555555559694767,0.966678380966187,0.337066262960434,8.0,0.0,9.91368865966797,6.40582704544067,0.189678534865379,20.0,6.53552770614624,4.76470565795898,0.2,0.0,0.0,3.0,0.0,4.00502729415894,160.169525146484,0.0791168436408043,0.0,0.0,3.41095876693726,-292.433135986328,26.2766914367676,20.0,0.0,0.483804643154144,-28.5770893096924,0.0,33.6772689819336,2.04468035697937,31.4720516204834,1.35135185718536,6.36481714248657,51.273250579834,0.0,5.76384973526001,7.13328742980957,45.5094223022461,187.179321289062,0.0,7.62014389038086,4.2536,20.0,34.4396209716797,1220.27478027344,11.3666276931763,0.0,102.0,1399.18811035156,0.0,0.0,1991.07641601562,6.21756982803345,37.2053108215332,0.0,4.11839818954468,1965.10925292969,33.0,1.67999994754791,5.10458946228027,2.0,0.0,1605.30102539062,2.9913158416748,0.669961452484131,0.611404120922089,1.79952001571655,0.595275402069092,4.32963848114014,-0.306460589170456,0.800000011920929,1.24403214454651,0.0,390.785583496094,1.04397451877594,-0.213711097836494,1.0,0.64859277009964,0.20729586482048,0.323859304189682,0.444444447755814,0.0,0.0475256852805614,23.7114734649658,0.0,0.346795320510864,0.0,0.597365438938141,0.0,1055.23254394531,8.0,0.0,76.9645462036133,1.62600004673004,0.0,0.479487091302872,280.0,0.020833333954215,-0.875434398651123,0.0,0.0614002831280231,-0.0855490192770958,0.0,3.42009282112122,4.0,0.280305474996567,0.426776707172394,5.0,2.04636240005493,0.0,1.0,5.0,0.676140666007996,0.0,1.13388347625732,4.0,0.0,0.520512878894806,0.187862679362297,0.950338184833527,0.0,2.0,0.0476157106459141,40.2544784545898,1.0,87.14,2.0,0.0,0.0,173.873916625977,317.454254150391,2.0,15.9057159423828,0.0,1.0,2.0,0.0,0.333333343267441,5.9111213684082,1.05971682071686,0.0,0.447213590145111,0.687587916851044,0.0595393516123295,0.0,70.0252990722656,0.185758993029594,4.0,1.0,0.0,0.0289427321404219,31.9720726013184,1.0,0.691609859466553,0.0,69.9555
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,88.0649976730347,7.0,1.0,0.0,0.565056145191193,0.222499996423721,11.6899995803833,1.0,1.12117719650269,5.0,7.0,1.0,0.626202881336212,2.34375,0.0,1.0,0.272406101226807,2.66666666666667,2.0,44.0,0.0,0.0,1.0,3.80735492706299,0.0,0.0495062507688999,214.009994506836,0.0,0.216669589281082,5.09027242660522,128.964462280273,28.0,0.908560276031494,-86.1340255737305,15.882960319519,7.85450315475464,3.30192732810974,0.0,0.0,15.2666826248169,0.0,0.0,-19.9523792266846,4.0,0.0,1.88988161087036,0.0,-0.405012279748917,0.0,20.2299995422363,4.61046981811523,209.252456665039,2.0,0.0,139.757537841797,0.0,0.0,2.0,10.3559894561768,0.0,1.0,0.0,0.0,5.91421365737915,6.0,0.0,3.12132024765015,1.0,7.0,0.0,0.725946247577667,0.264167457818985,7.0,0.0,2.87132024765015,2.34375,0.0,6.0,1.91421353816986,2.66666674613953,0.166666666666667,0.0,0.0,0.0,0.0,0.25,43.6179656982422,0.142614424228668,0.0,0.0,0.0,-29.1319847106934,10.9320697784424,6.0,0.0,0.305945545434952,-6.74823236465454,0.0,7.77446889877319,0.0,6.33209180831909,0.0,1.70710682868958,8.99627590179443,0.0,1.0,3.0196418762207,6.66418409347534,38.9705657958984,0.0,0.0,0.7806,6.0,1.0,256.9697265625,4.73167085647583,0.0,28.0,253.423736572266,0.0,0.0,292.965393066406,2.32294201850891,18.0299301147461,0.0,1.34468424320221,174.417388916016,17.0,2.00999999046326,1.77174508571625,1.0,0.0,24.9295864105225,0.999393343925476,0.0844352319836617,0.357751816511154,0.102062076330185,0.0,0.0,-0.0301410686224699,1.0,0.0,0.0,299.246368408203,0.0,-0.0126671520993114,0.0,0.0,0.000635935924947262,0.115223579108715,0.5,0.0,-4.53322791145183e-05,80.2879867553711,1.0,0.0,0.0,0.45747983455658,0.0,225.891555786133,3.0,0.0,30.3083686828613,0.763000011444092,0.0,0.381306946277618,34.0,0.0,-0.254670947790146,0.0,0.0,-0.0589928515255451,0.0,1.20710682868958,0.0,0.317084610462189,0.25,1.0,0.0,0.0,1.0,1.0,0.884776413440704,0.0,0.0,1.0,0.0,0.618693053722382,0.194913595914841,0.413218647241592,0.0,1.0,0.0306193716824055,7.22873115539551,0.0,20.23,1.0,0.0,0.0,70.7727203369141,47.2683639526367,0.0,3.50257086753845,0.0,0.0,0.0,0.0,0.5,0.0,0.525750935077667,0.0,2.0,3.44414949417114,0.079056940972805,1.0,27.1746006011963,0.0,0.0,0.0,1.0,0.0,15.9949159622192,1.0,0.768234312534332,1.0,29.7478
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,6.0,200.181998252869,14.0,0.0,0.0,0.185682743787766,0.739300012588501,11.9984741210938,0.0,1.67384541034698,3.0,12.0714285714286,0.0,1.90344846248627,4.24489795918367,1.0,5.0,2.20140957832336,2.5344,3.0,284.0,2.22962236404419,0.0,0.0,4.80735492706299,0.0,0.546564519405365,842.059997558594,1.0,0.237080544233322,8.61852931976318,127.082664489746,70.0,1.60356748104095,-189.626037597656,4.23571491241455,10.7887268066406,0.0,0.0,1.0,46.7087440490723,1.0,3.77047395706177,-23.6758441925049,7.0,0.81649661064148,2.55577230453491,0.0,-0.277196317911148,0.0,,5.5661506652832,295.546691894531,4.0,0.0,440.999145507812,0.0,0.0,4.0,17.4731960296631,0.0,1.0,0.0,0.0,10.930721282959,22.0,0.0,6.37522745132446,2.0,12.0714282989502,0.0555555559694767,1.63272130489349,0.23855422437191,4.0,0.0,6.43642997741699,4.24489784240723,0.17817260324955,14.0,4.69280290603638,2.53439998626709,0.142857142857143,0.0,0.0,0.0,0.0,3.51274609565735,53.7088661193848,0.189443141222,0.0,0.0,2.06527900695801,-80.1415328979492,22.9157257080078,14.0,1.0,0.546272993087769,-10.0061073303223,0.0,22.3421745300293,1.25112187862396,19.0563793182373,0.874857902526855,3.39415693283081,27.6357707977295,2.0,5.17769384384155,4.92982149124146,31.883472442627,69.4367294311523,0.0,6.40128183364868,0.3715,14.0,25.6315822601318,1007.70196533203,9.81225776672363,0.0,70.0,1140.0166015625,0.577350258827209,1.0,1578.50500488281,5.78068113327026,34.1842727661133,0.0,2.05598664283752,1519.49462890625,32.0,1.67999994754791,5.33920860290527,3.0,1.0,1103.51623535156,2.98600840568542,0.268598765134811,0.62109649181366,1.82686865329742,0.0,1.65096366405487,-0.130628883838654,0.75,1.01926302909851,0.0,353.192626953125,1.5,-0.0144954202696681,1.0,0.72777646780014,-0.0335677973926067,0.164296984672546,0.428571432828903,0.0,0.0521466694772243,168.46403503418,0.0,0.466049015522003,0.0,0.506475985050201,0.0,630.625183105469,6.0,0.0,41.149040222168,1.3860000371933,0.0,0.300695300102234,144.0,0.0186339002102613,-0.448681622743607,0.0,0.0505042672157288,-0.0560203455388546,0.0,2.03544330596924,0.0,0.158848136663437,0.288675129413605,5.0,0.628930926322937,0.0,0.0,6.0,0.835703015327454,0.0,0.117851130664349,2.0,0.0,0.699304699897766,0.179001972079277,1.04346549510956,0.0,1.0,0.04134401679039,21.541524887085,0.0,99.1,0.0,1.0,1.0,124.906715393066,186.379196166992,0.0,7.38468599319458,0.0,0.0,0.0,0.0,0.0,0.0,1.72354829311371,0.0,0.0,0.299733579158783,0.288675129413605,0.0,58.6533012390137,0.292894273996353,0.0,2.0,0.0,0.0721687823534012,31.972677230835,0.0,0.584425568580627,1.0,56.9234
-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,17.0,292.157992362976,22.0,0.0,0.0,,-2.92689990997314,11.9884796142578,2.0,,0.0,16.84375,0.0,1.31305491924286,6.48148148148148,0.0,2.0,1.70420050621033,3.16534777176177,0.0,986.0,2.05662989616394,12.0,0.0,5.45943164825439,0.0,8.56674385070801,834.070007324219,1.0,0.256984502077103,,,120.0,0.0,,,10.0207033157349,0.0,12.0,0.0,,0.0,0.0,,10.0,0.0,0.0,0.0,-0.386504948139191,5.0,127.449996948242,4.92051410675049,,11.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,16.0161437988281,40.0,0.0,10.3799180984497,1.0,16.84375,0.168957859277725,,,0.0,0.0,10.0367803573608,6.48148155212402,0.533011436462402,24.0,8.61163425445557,3.16534781455994,0.0416666666666667,0.0,0.0,0.0,0.0,7.13195848464966,,,0.0,0.0,5.547278881073,,15.9924840927124,24.0,0.0,,,0.0,27.4212837219238,4.11344289779663,26.6567363739014,2.80223941802979,4.74640226364136,41.3134727478027,2.0,7.5570855140686,,48.6331558227539,,0.0,11.1309700012207,1.988,24.0,44.1858177185059,1322.07177734375,11.0940160751343,0.0,120.0,1593.6826171875,0.0,1.0,2329.41552734375,6.34999465942383,40.0155143737793,0.0,,2463.5390625,34.0,2.33999991416931,4.93372344970703,5.0,0.0,2039.6943359375,3.44985365867615,0.730861186981201,,2.38159418106079,2.4663667678833,15.1241436004639,-0.126953318715096,1.0,1.62139940261841,1.41714465618134,,0.0,-0.251307457685471,1.0,0.926616668701172,-0.146527543663979,,0.5,0.0,0.230812728404999,,0.0,0.529114484786987,0.0,,0.0,,9.0,0.0,,0.0280000008642673,0.0,,368.0,0.0618999414145947,,0.0,0.11434417963028,,0.0,1.96120929718018,7.0,,0.0,6.0,0.62265956401825,0.0,0.0,7.0,,0.0,0.0,1.0,1.0,,,,0.0,5.0,,,0.0,131.36,5.0,0.0,0.0,,,5.0,,0.0,0.0,0.0,0.0,2.60102272033691,15.9185342788696,0.687337934970856,0.0,0.0,,0.0,0.0,26.5088005065918,0.115376368165016,1.0,0.0,0.0,0.0,16.0068874359131,5.0,,12.0,76.244
-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%29,6.0,218.103995323181,16.0,0.0,2.0,0.288455873727798,0.467200011014938,,0.0,1.43896877765656,0.0,14.0625,0.0,0.9360431432724,5.55765595463138,1.0,2.0,1.07178688049316,3.25,1.0,408.0,1.15734958648682,6.0,0.0,5.0,0.0,0.218275845050812,289.079986572266,4.0,,8.90246391296387,260.895812988281,78.0,0.0,-311.726806640625,7.52484512329102,,0.666666686534882,6.0,0.0,36.8309288024902,0.0,2.30526971817017,-40.1343765258789,6.0,0.0,0.0,0.0,,0.0,112.360000610352,,146.287307739258,15.0,0.0,174.788833618164,0.0,0.0,1.0,14.6578674316406,0.0,0.0,0.0,0.0,12.4556655883789,25.0,0.0,7.34111166000366,3.0,14.0625,0.0555555559694767,0.379455000162125,0.421535164117813,2.0,0.0,7.15036106109619,5.55765581130981,0.151780605316162,16.0,5.15594100952148,3.25,0.1875,0.0,2.0,0.0,1.0,3.84511208534241,106.232368469238,0.0426235944032669,0.0,0.0,2.87405204772949,-126.929893493652,10.1644487380981,16.0,0.0,0.32818740606308,-16.342041015625,0.0,20.9523086547852,2.1725332736969,19.0445117950439,0.786863386631012,3.47864675521851,27.5937900543213,0.0,4.55761384963989,4.7703070640564,29.4842166900635,79.5109939575195,0.0,6.33161878585815,2.7412,16.0,28.8404808044434,737.714416503906,8.12933444976807,0.0,78.0,857.123779296875,0.0,0.0,1187.60485839844,4.05581760406494,26.0575504302979,0.0,3.75270128250122,1204.37585449219,23.0,1.46000003814697,3.00028252601624,2.0,0.400000005960464,920.047607421875,2.02767515182495,0.214048847556114,0.552894830703735,1.22511601448059,2.07621812820435,5.45069169998169,-0.0482692793011665,0.5,0.715298771858215,0.0,327.672119140625,0.0,0.0228537023067474,1.0,0.334464758634567,0.0647455826401711,0.195270851254463,0.333333343267441,0.0,-0.147315219044685,-114.608497619629,0.0,0.112344652414322,2.0,0.557886481285095,0.0,486.515625,5.0,0.0,54.7922439575195,2.32500004768372,0.0,0.640733361244202,158.0,0.020833333954215,-0.765569031238556,0.0,0.0498838983476162,-0.0985659137368202,0.0,1.63128232955933,4.0,0.183672919869423,0.0,6.0,0.595967054367065,0.0,1.0,2.0,0.804729163646698,0.0,0.0,3.0,0.0,0.359266638755798,0.15188093483448,0.429263472557068,0.0,2.0,0.0359982177615166,21.1356372833252,0.0,135.72,2.0,0.0,0.0,59.5657234191895,71.1710662841797,2.0,5.9684362411499,0.0,0.0,0.0,0.0,0.5,5.67623996734619,0.46669140458107,0.25,0.0,4.27857208251953,0.0,0.0,19.7500991821289,0.107677571475506,4.0,0.0,0.0,0.0,,1.0,0.611343741416931,0.0,58.2805
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,247.215999603271,15.0,3.0,0.0,0.297245770692825,0.898800015449524,11.8900003433228,0.0,1.5726490020752,4.0,15.0,0.0,3.26287221908569,7.30246913580247,0.0,2.0,5.44970560073853,6.22222222222222,6.0,386.0,6.20048666000366,0.0,0.0,4.90689039230347,0.0,0.807841420173645,1159.05004882812,1.0,0.301960587501526,16.6768665313721,106.16397857666,64.0,1.74896919727325,-110.936180114746,2.93743181228638,11.8770046234131,4.15736055374146,0.0,0.0,134.453475952148,0.0,3.19577169418335,-15.4790639877319,8.0,0.0,0.0,0.0,-0.310667276382446,0.0,86.7099990844727,5.26753902435303,425.840362548828,3.0,0.0,444.982391357422,0.0,0.0,5.0,11.8619003295898,0.0,0.0,0.0,0.0,11.8973407745361,18.0,0.0,6.9696741104126,8.0,15.0,0.0,1.44692659378052,0.196201652288437,15.0,0.0,5.99574851989746,7.30246925354004,0.0,14.0,3.92992234230042,6.22222232818604,0.571428571428571,0.0,0.0,0.0,0.0,2.86220788955688,56.4796981811523,0.0867624953389168,0.0,1.0,1.53402709960938,-59.0185279846191,35.4977607727051,14.0,0.0,0.442905098199844,-8.23492908477783,0.0,34.4548568725586,0.853501558303833,34.3120613098145,0.34552201628685,2.12605309486389,46.8755722045898,2.0,3.61805701255798,11.957911491394,37.5733680725098,45.1165657043457,0.0,3.96677088737488,5.1944,14.0,36.1652183532715,1027.95495605469,12.2131633758545,0.0,64.0,1107.3515625,0.0,0.0,1335.33129882812,7.98739242553711,43.9702377319336,0.0,3.27202892303467,1297.45678710938,38.0,2.00999999046326,7.9396915435791,0.0,0.0,1253.4677734375,6.1216926574707,0.284359306097031,0.66566389799118,5.14186000823975,0.0,0.25,-0.241308927536011,1.0,3.25746941566467,0.5,486.887756347656,0.0,0.20266580581665,0.0,2.11401557922363,-0.098823457956314,0.0848048850893974,0.5,0.0,-0.0204157624393702,319.676361083984,2.0,1.00390303134918,0.0,0.464079976081848,0.0,555.918579101562,7.0,0.0,27.3409652709961,3.22099995613098,0.0,0.199554726481438,164.0,0.0,-0.208524957299232,0.0,0.0,-0.0290957484394312,0.0,1.50412690639496,0.0,0.288928955793381,0.176776692271233,4.0,0.0,0.0,0.0,4.0,0.915195107460022,0.0,0.0,8.0,1.0,0.800445258617401,0.28777688741684,0.836426258087158,0.0,0.0,0.0222966242581606,61.1632385253906,0.0,86.71,0.0,0.0,2.0,226.548904418945,236.732559204102,0.0,6.31058263778687,0.0,0.0,0.0,0.0,0.56462162733078,2.21041893959045,2.09599328041077,0.0,0.0,0.190999314188957,0.16778901219368,0.0,70.0996017456055,0.0,0.0,0.0,0.0,0.0,31.9730739593506,0.0,0.716332018375397,4.0,73.9205
-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%29,17.0,316.252994537354,23.0,0.0,2.0,0.199650287628174,0.906199991703033,11.9989995956421,0.0,1.11377239227295,0.0,17.8112,0.0,1.33779466152191,7.48611111111111,0.0,5.0,1.52228581905365,4.34567901234568,0.0,1236.0,1.74407553672791,17.0,0.0,5.52356195449829,0.0,0.821198463439941,863.070007324219,2.0,0.315196573734283,20.0939254760742,341.458099365234,122.0,0.0,-612.482543945312,7.01060819625854,11.0587959289551,0.0,16.0,1.0,97.6695175170898,0.0,0.0,-46.3676643371582,12.0,0.0,0.0,0.0,-0.358193814754486,1.0,107.699996948242,5.51810741424561,304.77490234375,23.0,0.0,546.682922363281,0.0,0.0,0.0,28.1945190429688,0.0,0.0,0.0,0.0,16.4493827819824,36.0,0.0,10.9485082626343,3.0,17.8111991882324,0.225659012794495,0.182422980666161,0.194460690021515,3.0,2.0,10.5998106002808,7.48611116409302,0.366992384195328,25.0,8.17261028289795,4.34567880630493,0.12,0.0,0.0,0.0,0.0,6.48517751693726,220.661483764648,0.00907851289957762,0.0,0.0,5.40375137329102,-395.806457519531,20.9144840240479,25.0,0.0,0.0965500921010971,-29.9643135070801,0.0,32.9456062316895,3.66796112060547,35.3634338378906,2.82216215133667,4.14052724838257,44.3205490112305,0.0,5.68380975723267,16.0040245056152,44.0454406738281,110.436531066895,0.0,7.66769027709961,4.9457,25.0,38.0454406738281,1611.57250976562,12.245964050293,0.0,122.0,1881.17858886719,0.0,0.0,2662.93310546875,7.45955228805542,44.4695167541504,1.0,3.90747880935669,2637.3544921875,35.0,2.45000004768372,5.62574052810669,2.0,0.0,2147.30981445312,3.73855066299438,0.330427646636963,0.543564856052399,2.43786215782166,1.5,5.63006162643433,-0.121894910931587,1.0,1.69425964355469,0.0,535.796447753906,0.0,-0.0595823004841805,0.0,0.939475119113922,-0.00379008566960692,0.170892745256424,0.5,0.0,0.0678284093737602,-36.6831893920898,0.0,0.576150417327881,0.0,0.473657459020615,0.0,1159.16552734375,11.0,0.0,74.5621795654297,1.35500001907349,0.0,0.528382301330566,453.0,0.0769646093249321,-0.947773575782776,0.0,0.103810988366604,-0.0717506855726242,0.0,2.38902163505554,4.0,0.164366856217384,0.288675129413605,5.0,0.652834713459015,0.0,0.0,6.0,0.829107284545898,0.0,0.144337564706802,3.0,0.0,0.471617668867111,0.347345590591431,0.845953285694122,0.0,1.0,0.0436290316283703,66.1677017211914,1.0,110.53,2.0,0.0,0.0,196.955596923828,353.284545898438,10.0,18.2202281951904,0.0,2.0,2.0,0.0,10.8801965713501,17.2312812805176,0.790209114551544,0.0,0.0,0.396575003862381,0.0323152802884579,0.0,90.6166000366211,0.131484463810921,14.0,0.0,0.0,0.0107717597857118,31.9728298187256,2.0,0.821185827255249,0.0,84.2382
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.0,217.167000770569,12.0,1.0,0.0,0.261304616928101,1.04579997062683,11.9964008331299,0.0,1.56926357746124,2.0,12.0,0.0,4.25147008895874,5.61224489795918,1.0,4.0,3.88547134399414,4.59183673469388,1.0,218.0,1.85276019573212,0.0,0.0,4.58496236801147,0.0,1.09369766712189,397.070007324219,0.0,0.218441024422646,11.0422859191895,118.014739990234,50.0,0.516459047794342,-157.101181030273,12.3754787445068,11.0997219085693,0.825481832027435,0.0,0.0,61.3715400695801,0.0,0.814325273036957,-32.5543365478516,7.0,0.0,0.0,1.0,-0.355053573846817,0.0,118.25,5.1856746673584,331.362976074219,4.0,0.5,441.110260009766,0.0,0.0,3.0,19.1333904266357,0.0,0.0,0.0,0.0,9.61288452148438,14.0,0.0,5.57582759857178,5.0,12.0,0.0,1.03128278255463,0.243628367781639,12.0,0.0,4.5698618888855,5.61224508285522,0.0,11.0,3.64472055435181,4.59183692932129,0.454545454545455,0.0,0.0,0.0,0.0,1.40253889560699,53.0331916809082,0.0933939591050148,0.0,1.0,0.901047587394714,-70.5977630615234,24.6104831695557,11.0,0.0,0.401387125253677,-14.6291942596436,0.0,32.5893135070801,0.594861328601837,30.6388301849365,0.144337564706802,2.32490611076355,38.5858688354492,0.0,2.09136271476746,7.3207893371582,30.2580890655518,122.10311126709,0.0,1.24075376987457,2.4738,11.0,17.4464111328125,666.173950195312,9.70916080474854,0.0,50.0,704.431762695312,0.0,0.0,833.663330078125,7.31228303909302,29.7375164031982,0.0,2.69021415710449,724.608337402344,24.0,1.24000000953674,8.24953651428223,1.0,0.0,475.894866943359,6.72856330871582,0.478371769189835,0.628775775432587,3.07140851020813,0.0,0.0,-0.358653157949448,0.75,1.79480946063995,0.400000005960464,327.274597167969,0.0,0.239044800400734,1.0,0.954594135284424,-0.154271006584167,0.271715998649597,0.428571432828903,0.0,-0.135061085224152,213.348236083984,0.0,0.212132036685944,0.0,0.539100646972656,0.0,598.21142578125,6.0,0.0,51.6877288818359,1.48300004005432,0.0,0.262618154287338,120.0,0.0,-0.349597156047821,0.0,0.0,-0.0724431499838829,0.0,1.215451836586,0.0,0.164815425872803,0.176776692271233,6.0,0.0,0.0,1.0,6.0,0.728284001350403,0.0,0.0,5.0,2.0,0.737381875514984,0.247233256697655,0.981602430343628,0.0,1.0,0.0425775237381458,30.0186653137207,0.0,118.25,1.0,0.0,1.0,148.907135009766,198.225112915039,0.0,8.59811878204346,0.0,1.0,0.0,0.0,0.0,1.0,2.26160097122192,0.0,0.0,3.96326160430908,0.335410207509995,0.0,55.2911987304688,0.0,0.0,0.0,0.0,0.0,31.9730739593506,1.0,0.737047791481018,0.0,56.9748
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,96.1140003204346,6.0,2.0,0.0,0.413182497024536,0.351799994707108,11.9985771179199,0.0,1.33783268928528,0.0,4.16666666666667,0.0,0.212132036685944,1.63265306122449,0.0,2.0,0.224999994039536,0.979591836734694,2.0,26.0,0.0,0.0,0.0,3.58496260643005,0.0,0.123763240873814,114.029998779297,0.0,0.174878552556038,4.20968723297119,94.2784118652344,26.0,0.0,-60.6985855102539,4.94070672988892,8.60701370239258,0.0,0.0,0.5,9.47947788238525,0.0,0.0,-15.9693803787231,3.0,0.0,0.0,0.0,-0.266930758953094,0.0,63.189998626709,6.56010770797729,189.115798950195,3.0,0.0,121.757049560547,0.0,0.0,0.0,12.7240257263184,0.0,0.0,0.0,0.0,4.40577745437622,2.0,0.144337564706802,2.8938467502594,0.0,4.16666650772095,0.144337564706802,0.276428073644638,0.284566789865494,0.0,0.0,2.38962864875793,1.63265311717987,0.0,6.0,1.64384686946869,0.979591846466064,0.0,0.0,0.0,0.0,0.0,1.12993609905243,26.7179546356201,0.0656647533178329,0.0,0.0,0.288675129413605,-17.2016277313232,10.8192415237427,6.0,0.0,0.358141154050827,-4.52562999725342,0.0,12.847728729248,0.0,8.33452606201172,0.0,0.40824830532074,11.9192867279053,0.0,0.433012694120407,2.73532176017761,5.33957052230835,35.166202545166,0.0,0.0,-0.3602,6.0,0.0,306.804779052734,4.20306777954102,0.0,26.0,315.960357666016,0.0,1.0,352.726928710938,2.31420826911926,14.3807582855225,0.0,1.19793713092804,90.0037307739258,12.0,1.46000003814697,1.55571103096008,1.0,0.0,0.0,0.956023514270782,0.155081227421761,0.415079712867737,0.597213566303253,0.0,0.0,-0.111370421946049,0.5,0.150000005960464,0.0,248.227996826172,0.0,0.0383092723786831,1.0,0.0,-0.00447946460917592,0.124089352786541,0.333333343267441,0.0,0.0,94.837387084961,0.0,0.0,0.0,0.564611792564392,0.0,182.455642700195,2.0,0.0,28.6934070587158,0.122000001370907,0.0559016987681389,0.332675844430923,29.0,0.0750000029802322,-0.214184284210205,0.0,0.0,-0.0563504137098789,1.0,0.288675129413605,0.0,0.206047922372818,0.0,3.0,0.0,0.0,0.0,3.0,0.875910639762878,1.0,0.0,0.0,0.0,0.667324125766754,0.237326338887215,0.429638475179672,0.0,2.0,0.0448986813426018,4.36400699615479,0.0,63.19,2.0,0.0,0.0,53.5943183898926,34.505241394043,0.0,3.60591506958008,0.0,1.0,0.0,0.0,1.0,1.0,0.150000005960464,0.0,0.0,1.42558443546295,0.0,0.0,26.6289005279541,0.0,0.0,1.0,0.0,0.0,31.972677230835,0.0,0.734724938869476,0.0,23.9281
-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%29,6.0,190.144996643066,15.0,2.0,1.0,0.166862040758133,1.04729998111725,11.8500003814697,0.0,1.59969282150269,2.0,13.0666666666667,0.0,0.330944657325745,7.30246913580247,0.0,5.0,0.378841519355774,6.22222222222222,1.0,450.0,0.292058408260345,6.0,0.0,4.90689039230347,0.0,1.09683728218079,690.049987792969,0.0,0.15174189209938,12.3136196136475,158.60710144043,66.0,0.0,-264.937652587891,4.52624797821045,8.77326965332031,0.0,6.0,0.5,61.0844459533691,1.0,0.0,-28.3753986358643,10.0,0.0,0.0,0.0,-0.279642194509506,0.0,97.7799987792969,5.097008228302,314.257934570312,7.0,0.0,524.937133789062,0.0,0.0,0.0,30.7105770111084,0.0,0.0,0.0,0.0,11.0960121154785,15.0,0.0,7.18154048919678,6.0,13.0666666030884,0.102062076330185,0.875431835651398,0.182636395096779,9.0,0.0,6.1696605682373,7.30246925354004,0.0721687823534012,15.0,3.90781426429749,6.22222232818604,0.4,0.0,0.0,0.0,2.0,3.15339183807373,74.9997482299805,0.0710946023464203,0.0,0.0,1.91163158416748,-125.279754638672,17.05810546875,15.0,0.0,0.467350423336029,-13.4177331924438,0.0,16.7999401092529,1.05016076564789,16.1632976531982,0.652908384799957,1.03950572013855,20.3261127471924,0.0,1.61026334762573,9.1892728805542,16.1632976531982,88.9168930053711,0.0,1.32316255569458,0.2366,15.0,15.1046934127808,780.186218261719,8.37831497192383,0.94494080543518,66.0,824.640808105469,2.38110160827637,0.0,956.5380859375,4.65646553039551,33.1018943786621,0.0,2.24891495704651,815.356872558594,30.0,2.00999999046326,3.07605028152466,5.0,0.0,658.674743652344,1.8179452419281,0.183363944292068,0.591869950294495,1.15537774562836,0.0,0.825481832027435,-0.162602126598358,1.0,0.664107263088226,0.0,383.948150634766,0.0,0.137566208839417,2.0,0.312156647443771,-0.115240670740604,0.188038617372513,0.5,0.0,0.06144829839468,155.650833129883,0.0,0.160451516509056,0.0,0.540472388267517,0.0,789.874816894531,9.0,0.0,59.0859756469727,1.66700005531311,0.0,0.3354172706604,235.0,0.0320750139653683,-0.560281753540039,0.0,0.0226804614067078,-0.0600073933601379,0.0,0.901047587394714,1.0,0.113383643329144,0.0,5.0,0.0,0.0,0.0,5.0,0.811961352825165,3.0,0.0,6.0,0.0,0.6645827293396,0.30970174074173,1.11012041568756,0.0,5.0,0.0649457573890686,30.6792469024658,0.0,97.78,4.0,0.0,0.0,148.601593017578,248.224426269531,5.0,14.5219583511353,0.0,0.0,0.0,0.0,9.56307411193848,5.81609010696411,0.252519905567169,0.0,0.0,2.72900700569153,0.0,0.0,58.7990989685059,0.0,5.0,2.0,0.0,0.0,14.0070991516113,0.0,0.800018429756165,1.0,60.9252
-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%2C1-4H3,0.0,328.237991333008,26.0,14.0,0.0,0.160772353410721,-2.28920006752014,11.8900003433228,2.0,1.28965997695923,7.0,26.0,0.0,1.03025674819946,18.3673469387755,2.0,4.0,1.02661406993866,15.7526753864447,6.0,2351.0,0.912182211875916,0.0,0.0,5.70043992996216,0.0,5.24043655395508,3839.0400390625,2.0,0.262632638216019,15.0383167266846,114.712501525879,106.0,0.500584125518799,-224.986953735352,0.599798440933228,9.01786708831787,8.03979301452637,0.0,0.0,178.733978271484,0.0,2.24943399429321,-21.9763584136963,19.0,0.0,0.0,0.0,-0.316324681043625,0.0,52.5999984741211,4.45367765426636,550.461364746094,3.0,0.142857149243355,1079.62622070312,0.0,0.0,4.0,18.8753852844238,0.0,0.0,0.0,0.0,19.6231098175049,29.0,0.0,12.5656108856201,19.0,26.0,0.0,2.53966236114502,0.326952368021011,26.0,0.0,9.48250579833984,18.3673477172852,0.0,25.0,6.8658275604248,15.7526750564575,0.76,0.0,0.0,0.0,0.0,4.40548419952393,76.3037567138672,0.168879434466362,0.0,0.0,3.22417974472046,-149.65544128418,51.6626930236816,25.0,0.0,0.366188198328018,-14.6181001663208,0.0,29.0978755950928,2.0799458026886,26.9925518035889,1.09640455245972,1.80209517478943,31.5414905548096,2.0,1.96531772613525,7.58184146881104,32.3209190368652,81.7543106079102,0.0,2.02986979484558,6.06600000000001,25.0,31.3209190368652,1303.87524414062,17.6871891021729,0.0,106.0,1337.68701171875,0.0,0.0,1472.62731933594,10.8788709640503,69.9333038330078,0.0,4.91681337356567,1475.82543945312,68.0,3.44000005722046,7.40613651275635,0.0,0.0,1392.97229003906,5.05840015411377,0.536209285259247,0.419134527444839,2.90082335472107,0.142857149243355,1.06664621829987,-0.334569275379181,0.899999976158142,1.89997231960297,1.06904494762421,583.419555664062,0.0,0.124197535216808,2.0,1.04085147380829,-0.0349373295903206,0.122906677424908,0.473684221506119,0.0,0.0354279801249504,435.748901367188,14.0,0.427991777658463,0.0,0.504337310791016,0.0,1304.61315917969,18.0,0.0,40.8517456054688,7.35599994659424,0.0,0.172454908490181,720.0,0.0,-0.338237792253494,0.0,0.0,-0.0330385193228722,0.0,0.98559856414795,0.0,0.13330814242363,0.0,4.0,0.0,0.0,0.0,4.0,0.877093315124512,0.0,0.0,19.0,2.0,0.82754510641098,0.128126159310341,1.62307369709015,2.0,0.0,0.0283766184002161,69.0208587646484,0.0,52.6,0.0,0.0,0.0,366.152557373047,718.139221191406,0.0,12.5554132461548,0.0,0.0,0.0,0.0,16.182544708252,12.4563493728638,0.526099443435669,0.0,0.0,0.700124323368073,0.0,0.0,92.5029983520508,0.0,0.0,0.0,0.0,0.0,15.9979372024536,0.0,0.894692957401276,12.0,106.998
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,6.0,295.33599281311,14.0,0.0,0.0,0.143447697162628,3.67490005493164,11.9985628128052,0.0,1.08291602134705,0.0,12.0714285714286,0.0,2.38675689697266,4.24489795918367,0.0,0.0,3.18857359886169,2.02040816326531,0.0,268.0,4.06783056259155,6.0,0.0,4.80735492706299,0.0,13.5048904418945,14.0799999237061,2.0,0.213407382369041,6.48403644561768,381.776824951172,70.0,0.0,-336.880310058594,5.79693746566772,11.2744207382202,0.0,6.0,0.0,17.6682624816895,0.0,0.0,-48.1077346801758,6.0,0.0,0.0,0.0,-0.192789793014526,0.0,34.1399993896484,4.28521871566772,67.5440444946289,9.0,0.0,59.600944519043,5.0,0.0,0.0,7.64355134963989,0.0,0.0,0.0,0.0,11.0414514541626,25.0,0.0,6.37478542327881,1.0,12.0714282989502,0.0370370373129845,0.0862196311354637,0.390542566776276,3.0,0.0,6.11695098876953,4.24489784240723,0.206568524241447,14.0,5.3014235496521,2.02040815353394,0.0714285714285714,0.0,1.0,5.0,0.0,3.83057880401611,171.540283203125,0.0132972160354257,0.0,0.0,2.21158576011658,-151.36735534668,3.35599994659424,14.0,0.0,0.151979625225067,-21.6158084869385,0.0,54.4726943969727,1.1485595703125,25.0318050384521,0.42459636926651,3.83057880401611,42.2883987426758,0.0,6.0276346206665,3.86552453041077,81.9136734008789,0.0,0.0,8.44773578643799,5.385,14.0,78.7167434692383,1083.04675292969,9.93317699432373,0.0,70.0,1269.25231933594,0.0,0.0,1798.45141601562,4.92348861694336,24.1639995574951,0.0,2.53229212760925,1833.33618164062,14.0,1.24000000953674,4.0654501914978,0.0,0.0,1116.6455078125,3.62600493431091,0.229722589254379,0.508661389350891,2.02002215385437,0.5,9.1254653930664,0.0272514652460814,0.5,1.01001107692719,0.0,449.320861816406,0.0,-0.0752719342708588,0.0,0.458130538463593,-0.122439339756966,0.0,0.333333343267441,0.0,-0.0322349928319454,-314.232788085938,0.0,0.13349212706089,1.0,0.422274947166443,0.0,396.481262207031,5.0,0.0,55.7512855529785,3.16300010681152,0.0,0.849675238132477,128.0,0.015625,-0.749754428863525,0.0,0.0955731347203255,-0.107067659497261,0.0,1.4066948890686,6.0,0.203607723116875,0.0,2.0,0.683855593204498,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.150324746966362,0.197120174765587,0.13264673948288,0.0,0.0,0.0170113425701857,10.3402547836304,0.0,45.82,0.0,0.0,0.0,30.348949432373,26.7799472808838,0.0,3.43440723419189,0.0,0.0,0.0,0.0,0.0,0.0,0.801852881908417,0.0,0.0,1.10134840011597,0.0,0.0,30.9638004302979,0.394132077693939,6.0,0.0,0.0,0.0,34.9729766845703,0.0,0.488642752170563,0.0,60.314
-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%29,16.0,286.250995635986,21.0,0.0,0.0,0.177508667111397,2.09640002250671,11.8500003814697,0.0,1.44980549812317,0.0,15.8790170132325,0.0,1.13754570484161,7.51300728407908,0.0,5.0,1.55003809928894,4.2603550295858,0.0,1035.0,1.71054637432098,12.0,0.0,5.39231729507446,0.0,4.39489316940308,1024.06005859375,0.0,0.280914157629013,20.7053966522217,234.86946105957,108.0,0.0,-430.859527587891,6.70831060409546,11.4692869186401,0.811975300312042,12.0,1.5,116.502433776855,0.0,1.12478840351105,-35.0060539245605,13.0,0.0,0.0,0.0,-0.325779736042023,0.0,,4.54599714279175,377.735198974609,8.0,0.0,692.941528320312,0.0,0.0,1.0,30.5089435577393,0.0,0.0,0.0,0.0,14.6564893722534,28.0,0.096225045621395,10.2415151596069,4.0,15.8790168762207,0.374227613210678,0.822160959243774,0.121208682656288,5.0,0.0,9.02552795410156,7.51300716400146,0.487523853778839,23.0,7.34465789794922,4.26035499572754,0.173913043478261,0.0,0.0,0.0,0.0,6.01191520690918,143.882125854492,0.0397075675427914,0.0,0.0,4.795569896698,-263.946533203125,23.2341041564941,23.0,0.0,0.470694035291672,-21.4448699951172,0.0,29.7566547393799,3.18878483772278,28.3329582214355,2.48748064041138,2.47339200973511,41.305248260498,1.0,3.8482882976532,17.3735618591309,37.171085357666,121.238708496094,0.0,4.91855812072754,3.906,23.0,32.3316383361816,1506.81665039062,12.2235727310181,0.0,108.0,1748.44152832031,0.0,1.0,2365.98657226562,7.26859760284424,44.2058944702148,0.0,2.50967383384705,2143.92236328125,36.0,2.45000004768372,5.57644748687744,3.0,0.0,1800.95959472656,3.97399973869324,0.412265479564667,0.556057214736938,2.89336085319519,0.0,4.70796251296997,-0.400818735361099,0.857142865657806,2.03223919868469,0.5,491.365936279297,0.0,0.360644429922104,1.0,1.24576437473297,-0.303841650485992,0.197906941175461,0.461538463830948,0.0,0.231905117630959,142.86572265625,0.0,0.816305100917816,0.0,0.423054158687592,0.0,1123.80102539062,12.0,0.0,65.5149993896484,2.98200011253357,0.0360843911767006,0.383394837379456,442.0,0.113935373723507,-0.70332396030426,0.0,0.153978303074837,-0.0571429766714573,0.0,1.23438096046448,4.0,0.153090953826904,0.0,5.0,0.0833333358168602,0.0,1.0,5.0,0.802093088626862,0.0,0.0,4.0,1.0,0.616605162620544,0.379312813282013,1.13113987445831,0.0,2.0,0.0498020127415657,59.9491958618164,0.0,95.8,2.0,0.0,1.0,231.402328491211,424.499206542969,8.0,18.689920425415,0.0,1.0,0.0,0.0,9.22886180877686,12.3759098052979,0.657960414886475,0.0,0.0,1.09770691394806,0.0,0.0,91.6961975097656,0.020833333954215,12.0,2.0,0.0,0.0,31.9720726013184,1.0,0.831657648086548,0.0,83.3915
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,6.0,313.373991966248,16.0,2.0,1.0,0.343726724386215,2.91799998283386,11.9985313415527,1.0,1.27563619613647,2.0,12.4567474048443,0.0,1.85770428180695,4.03292181069959,0.0,1.0,3.40512537956238,2.65140478668054,2.0,422.0,4.19068765640259,6.0,0.0,5.0,0.0,8.514723777771,336.059997558594,0.0,0.270444065332413,8.75521564483643,340.024505615234,88.0,0.0,-359.769470214844,8.9568862915039,11.6128044128418,0.0,6.0,0.0,40.2721405029297,0.0,0.0,-45.553337097168,7.0,0.0,0.0,0.0,-0.363728672266006,0.0,,6.57702541351318,158.170318603516,6.0,0.0,167.35514831543,5.0,0.5,0.0,9.7846326828003,0.25,2.0,0.321114271879196,0.0,11.9746913909912,21.0,0.0,7.30707883834839,3.0,12.4567470550537,0.451057553291321,1.17257976531982,0.20574826002121,5.0,0.0,8.21418285369873,4.03292179107666,0.719786286354065,17.0,4.56915760040283,3.02972650527954,0.176470588235294,0.0,0.0,5.0,0.0,4.23251533508301,169.398452758789,0.133929297327995,0.0,0.0,3.02530527114868,-179.235290527344,11.6684494018555,17.0,0.0,0.332411736249924,-22.6944370269775,0.0,55.3382377624512,1.53140902519226,27.4228706359863,0.905484139919281,2.71907210350037,61.4646072387695,0.0,5.12033081054688,5.78126525878906,35.6584358215332,26.0581607818604,0.0,7.11767816543579,4.9792,17.0,59.6902694702148,1275.19543457031,11.7239799499512,0.0,88.0,1500.52685546875,0.0,1.0,1943.4736328125,6.37024402618408,33.9695510864258,0.0,1.80137038230896,1755.93395996094,23.0,1.89999997615814,7.12198448181152,0.0,0.0,1671.271484375,3.06044721603394,0.352139979600906,0.518568754196167,2.68509030342102,0.0,1.5,-0.152213901281357,0.75,1.65385806560516,0.0,472.136688232422,2.02581882476807,0.0288239698857069,0.0,0.713439524173737,-0.0950807183980942,0.0523051619529724,0.428571432828903,0.0,0.0345759019255638,-181.854187011719,0.0,0.465789467096329,0.0,0.424655705690384,0.144337564706802,527.124633789062,6.0,0.174230858683586,55.3379707336426,3.40700006484985,0.0,0.682513117790222,187.0,0.239314198493958,-0.722146093845367,0.0,0.358774691820145,-0.0914367958903313,0.0,2.89213728904724,3.0,0.255542010068893,0.45561546087265,1.0,0.216506347060204,0.0,0.0,1.0,0.947694838047028,0.0,0.0510310381650925,3.0,1.0,0.317486882209778,0.245241835713387,0.335923075675964,0.0,0.0,0.0196401719003916,19.3054447174072,0.0,12.53,0.0,0.0,0.0,78.7996368408203,83.3754653930664,3.0,4.87465333938599,0.0,0.0,0.0,0.0,3.5395290851593,7.58543252944946,2.92533493041992,0.0,4.30178546905518,0.0,0.56646341085434,0.0,71.6529998779297,0.0897791907191277,5.0,0.0,0.0,0.0170103460550308,34.9729766845703,0.0,0.756635546684265,1.0,68.999
-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%29,6.0,281.187996864319,19.0,1.0,1.0,0.201108053326607,1.41159999370575,11.9984483718872,0.0,1.31367003917694,2.0,17.0526315789474,0.0,1.48969662189484,7.69526627218935,0.0,3.0,2.05764985084534,5.47919143876338,5.0,738.0,1.73209011554718,6.0,0.0,5.24792766571045,0.0,1.99261450767517,1339.06005859375,1.0,0.393017053604126,16.7188243865967,153.299697875977,90.0,1.52452218532562,-223.751327514648,1.36883163452148,10.6981039047241,4.24505424499512,6.0,0.0,154.526947021484,0.0,4.96909332275391,-16.9054985046387,10.0,0.0,0.0,0.0,-0.293629437685013,0.0,82.6699981689453,4.04144954681396,469.733612060547,11.0,0.5,685.608154296875,0.0,0.0,5.0,19.2492618560791,0.0,0.0,0.0,0.0,14.4662551879883,26.0,0.0,8.8979959487915,7.0,17.0526313781738,0.0680413842201233,1.82819271087646,0.203606590628624,10.0,0.0,8.18744468688965,7.69526624679565,0.164266422390938,19.0,5.51601457595825,5.47919130325317,0.368421052631579,0.0,0.0,0.0,0.0,4.93580198287964,95.5108108520508,0.109349355101585,0.0,1.0,2.7502920627594,-139.404525756836,39.260555267334,19.0,0.0,0.472279101610184,-10.5326881408691,0.0,33.4615631103516,2.05519866943359,32.4831008911133,1.06612694263458,2.866854429245,39.388542175293,1.0,5.26436519622803,11.4865694046021,42.2247505187988,42.621898651123,0.0,5.40619039535522,4.2383,19.0,36.9753074645996,1049.50805664062,13.1371536254883,0.0,90.0,1150.36511230469,0.0,0.0,1488.306640625,7.87600564956665,47.5854454040527,0.0,3.4040629863739,1451.59204101562,41.0,2.23000001907349,5.69394445419312,1.0,0.0,1271.87658691406,3.67634153366089,0.444013297557831,0.50754988193512,2.59409713745117,0.0,1.89484846591949,-0.440693289041519,1.0,1.21840238571167,1.0,580.411376953125,0.0,0.405420958995819,0.0,0.812628924846649,-0.176020309329033,0.0684103071689606,0.5,0.0,-0.0648840069770813,316.433929443359,0.0,0.385160058736801,0.0,0.333841025829315,0.0,909.359497070312,9.0,0.0,36.1547622680664,2.33400011062622,0.0,0.246053770184517,289.0,0.0240562614053488,-0.35913223028183,0.0,0.0633399710059166,-0.0271341800689697,0.0,1.9415180683136,3.0,0.269239515066147,0.176776692271233,5.0,0.117851130664349,0.0,0.0,5.0,0.931589722633362,0.0,0.0,7.0,2.0,0.753946244716644,0.265283048152924,1.10043585300446,0.0,1.0,0.0308960415422916,66.3239517211914,0.0,82.67,1.0,0.0,1.0,292.65966796875,427.156707763672,3.0,11.9929313659668,0.0,0.0,0.0,0.0,1.93097877502441,6.11400985717773,0.891286194324493,0.0,0.0,0.82070130109787,0.0228331927210093,0.0,84.7276992797852,0.102062076330185,5.0,1.0,0.0,0.0,31.9726791381836,0.0,0.899921596050262,1.0,81.0922
-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%2C1-2H3,18.0,480.743987083435,35.0,0.0,2.0,0.114997953176498,3.5731999874115,11.8500003814697,1.0,1.23015093803406,4.0,29.554419284149,1.0,1.99712836742401,13.6930473372781,1.0,4.0,2.18428802490234,8.77198286722096,3.0,4160.0,2.40214872360229,18.0,0.0,6.12928295135498,1.0,12.7677583694458,2291.09008789062,1.0,0.416802883148193,27.4238739013672,397.199523925781,178.0,0.5,-1070.30920410156,1.15935397148132,10.64892578125,3.13917946815491,18.0,0.0,316.007080078125,0.0,4.68361234664917,-57.7568664550781,18.0,0.0,0.25,0.0,-0.31006520986557,0.0,71.3499984741211,3.64231467247009,406.311828613281,13.0,0.200000002980232,1094.86352539062,1.0,0.0,2.0,23.7897052764893,0.0,1.0,0.0,3.0,25.5872116088867,54.0,0.0,16.5787372589111,10.0,29.5544185638428,0.253436774015427,1.74645280838013,0.150088101625443,11.0,0.0,15.6707019805908,13.6930475234985,0.329381465911865,37.0,11.8141860961914,8.77198314666748,0.27027027027027,0.0,0.0,4.0,0.0,9.32054233551025,319.154327392578,0.0636836588382721,0.0,0.0,7.36962747573853,-860.005554199219,34.1895523071289,37.0,0.0,0.351120263338089,-46.4082984924316,0.0,50.2622680664062,4.78556680679321,42.8561096191406,3.23324394226074,5.99612665176392,66.4170913696289,3.0,8.18830871582031,21.5614242553711,69.3166122436523,99.471092224121,0.0,10.7099618911743,7.39568000000001,37.0,66.4940414428711,2124.35913085938,19.5999984741211,0.0,178.0,2447.35620117188,0.16666667163372,0.0,3305.8134765625,11.022518157959,68.8864440917969,0.0,4.11599731445312,3428.24951171875,57.0,3.32999992370605,8.39924049377441,1.0,0.0,3203.98608398438,5.33173513412476,0.858286559581757,0.464107036590576,3.43300366401672,0.0,10.8246412277222,-0.442383587360382,1.0,2.23324537277222,0.534522473812103,704.040283203125,1.68768727779388,-0.0672165527939796,1.0,1.20035684108734,0.291839957237244,0.123795501887798,0.5,0.0,-0.322464466094971,9.11229610443115,2.0,0.622400879859924,0.0,0.414923638105392,0.0,2165.17260742188,17.0,0.0,81.5465698242188,4.08099985122681,0.0,0.494329690933228,1011.0,0.0839090570807457,-1.33203983306885,0.0,0.0918058082461357,-0.0718805864453316,0.0,3.35943198204041,6.0,0.154644533991814,0.288675129413605,5.0,0.866504967212677,0.0,0.0,5.0,0.876204490661621,0.0,0.144337564706802,10.0,2.0,0.505670309066772,0.339671194553375,1.36259865760803,0.0,1.0,0.0296071786433458,133.591171264648,0.0,71.35,1.0,0.0,0.0,326.476165771484,879.735229492188,12.0,19.1152973175049,0.0,0.0,0.0,0.0,14.5121641159058,24.5746726989746,1.20931839942932,0.0,1.45966744422913,0.0,0.0134987309575081,0.0,137.883895874023,0.199823915958405,16.0,1.0,1.0,0.00449957698583603,34.9688529968262,0.0,0.861746847629547,2.0,126.1067
-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%2C1-4H3,11.0,312.238991737366,25.0,4.0,2.0,0.220047265291214,3.1421000957489,11.8900003433228,3.0,1.48608195781708,3.0,19.7530864197531,0.0,2.52641367912292,8.34714003944773,1.0,3.0,2.84829187393188,4.6464,6.0,1786.0,3.06349778175354,6.0,0.0,5.64385604858398,0.0,9.87279224395752,2649.03002929688,,0.265828967094421,20.1513710021973,218.379409790039,132.0,1.62865054607391,-373.836791992188,4.53708791732788,9.87163734436035,4.50471115112305,6.0,0.0,174.244689941406,0.0,6.24484920501709,-25.9425220489502,15.0,0.0,2.0,,-0.376771479845047,0.0,39.439998626709,4.99054670333862,510.597595214844,6.0,0.25,874.075866699219,,0.0,4.0,20.6699237823486,0.16666667163372,1.0,0.547409534454346,,18.0267333984375,31.0,0.614044845104218,11.8750476837158,7.0,19.7530860900879,1.20906007289886,1.34794652462006,0.179083034396172,4.0,0.0,11.4226684570312,8.34714031219482,1.42517483234406,27.0,8.3823709487915,5.04166650772095,0.259259259259259,,0.0,0.0,0.0,6.8114652633667,159.193557739258,0.0668910592794418,0.0,,5.10267877578735,-272.518432617188,37.5862083435059,27.0,0.0,0.48149761557579,-18.9115028381348,0.0,27.3234062194824,2.94622039794922,28.6604595184326,1.96376800537109,3.77821469306946,38.7670211791992,4.0,5.55375480651855,15.1946563720703,33.988826751709,54.4375839233398,0.0,6.86221694946289,5.152,27.0,35.0953903198242,1549.29528808594,15.8266744613647,0.0,132.0,1802.11047363281,0.0,1.0,2282.83447265625,9.34814643859863,61.1297912597656,0.0,3.60876870155334,1956.80554199219,55.0,3.54999995231628,8.44567012786865,0.0,0.0,1857.62939453125,5.44218969345093,0.443552732467651,0.495007216930389,3.73289752006531,0.0,5.31624794006348,-0.235689505934715,0.875,2.50396299362183,0.577350258827209,674.539428710938,2.38249540328979,0.0590870305895805,2.0,1.29267776012421,-0.121481396257877,0.0746766850352287,0.466666668653488,0.0,0.134320378303528,292.218200683594,3.0,0.730247676372528,0.0,0.50957715511322,0.16666667163372,1247.91259765625,14.0,0.512891709804535,46.6124458312988,4.75299978256226,0.475270658731461,0.299569666385651,622.0,0.640454173088074,-0.512823879718781,,0.656903982162476,-0.0355875752866268,,2.38108277320862,1.0,0.155232846736908,0.16666667163372,2.0,0.282117545604706,1.0,0.0,3.0,0.92532330751419,0.0,0.136082768440247,7.0,,0.700430333614349,0.315519422292709,1.19904446601868,0.0,0.0,0.0283547006547451,80.1800155639648,,39.44,0.0,1.0,,372.213897705078,637.181213378906,5.0,15.0678987503052,,0.0,0.0,0.0,11.5209045410156,15.2958040237427,1.86685609817505,0.0,1.40460789203644,0.351494193077087,0.16666667163372,0.0,103.717498779297,0.193447262048721,6.0,0.0,0.0,0.096225045621395,15.9969310760498,0.0,0.85044813156128,3.0,97.944
-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%29,16.0,302.249995231628,22.0,0.0,0.0,0.164231076836586,0.984600007534027,11.8500003814697,0.0,1.37945401668549,0.0,16.84375,0.0,1.26727521419525,7.71349862258953,0.0,6.0,1.64169728755951,4.11032990805841,0.0,1138.0,1.8169618844986,12.0,0.0,5.45943164825439,0.0,0.969437181949615,1059.06994628906,1.0,0.280920445919037,20.4048957824707,233.157180786133,114.0,0.0,-462.298187255859,4.58824920654297,12.0092868804932,0.811975300312042,12.0,1.5,119.092292785645,0.0,1.12478840351105,-37.7795181274414,13.0,0.0,0.0,0.0,-0.325787425041199,0.0,,4.54810667037964,429.621643066406,16.0,0.0,851.842895507812,0.0,0.0,1.0,31.6587009429932,0.0,0.0,0.0,0.0,15.5267333984375,32.0,0.096225045621395,10.6690349578857,4.0,16.84375,0.374227613210678,1.13789081573486,0.102446913719177,5.0,0.0,9.43705081939697,7.71349859237671,0.465451836585999,24.0,8.02217483520508,4.11033010482788,0.166666666666667,0.0,0.0,0.0,0.0,6.36507511138916,154.531646728516,0.0557655803859234,0.0,0.0,5.01712369918823,-306.401428222656,25.3321056365967,24.0,0.0,0.399564385414124,-25.0394630432129,0.0,31.5311241149902,3.36748886108398,31.8893566131592,2.63830661773682,3.20671892166138,43.9694328308105,1.0,4.80364608764648,17.176586151123,42.4994506835938,126.875633239746,0.0,6.30893564224243,3.7872,24.0,37.6600074768066,1641.39990234375,12.2741861343384,0.0,114.0,1923.25390625,0.0,1.0,2661.39819335938,7.26495885848999,45.0078964233398,0.0,2.09041857719421,2538.46484375,37.0,2.33999991416931,5.42807340621948,3.0,0.0,2149.54321289062,3.94584107398987,0.479863971471786,0.523971915245056,2.73677349090576,0.111111111938953,4.70796251296997,-0.40420737862587,0.857142865657806,1.86054420471191,0.471404522657394,535.903198242188,0.0,0.343611121177673,1.0,1.09915542602539,-0.302956193685532,0.191429823637009,0.461538463830948,0.0,0.202382758259773,196.464447021484,0.0,0.714479506015778,0.0,0.455917775630951,0.0,1314.14111328125,12.0,0.0,69.4382171630859,0.953000009059906,0.0360843911767006,0.351787328720093,461.0,0.113935373723507,-0.69751501083374,0.0,0.133903786540031,-0.0570016987621784,0.0,1.35191607475281,4.0,0.141639798879623,0.0,5.0,0.27578341960907,0.0,1.0,5.0,0.808570146560669,0.0,0.0,4.0,1.0,0.648212671279907,0.381340622901917,1.28525972366333,0.0,2.0,0.0477666147053242,57.8300018310547,0.0,106.78,2.0,0.0,0.0,284.744110107422,564.583435058594,8.0,20.9827156066895,1.0,1.0,0.0,0.0,9.22886180877686,12.3759098052979,0.62724781036377,0.0,0.0,1.22050034999847,0.0,0.0,93.0679016113281,0.0798326954245567,12.0,2.0,0.0,0.0,31.9720726013184,1.0,0.930250704288483,0.0,84.078
-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%29,6.0,201.567995071411,14.0,1.0,1.0,0.289340764284134,0.967999994754791,11.9985313415527,0.0,1.26294684410095,2.0,12.0714285714286,0.0,0.527670443058014,5.77777777777778,1.0,3.0,0.615215361118317,3.96,2.0,336.0,0.546553790569305,6.0,0.0,4.80735492706299,0.0,0.937023997306824,394.040008544922,1.0,0.183287546038628,12.2278537750244,194.98356628418,64.0,0.0,-234.793060302734,9.02290630340576,9.03207206726074,0.995267927646637,6.0,0.0,38.7673988342285,0.0,1.19389832019806,-39.2182579040527,9.0,0.0,0.0,0.0,-0.348469316959381,0.0,49.6599998474121,4.72566652297974,266.801116943359,11.0,0.0,321.273498535156,1.0,0.0,1.0,18.8389186859131,0.0,0.0,0.0,0.0,10.5520420074463,17.0,0.0,6.63022899627686,3.0,12.0714282989502,0.0833333358168602,0.450709015130997,0.115470960736275,4.0,0.0,5.7958869934082,5.77777767181396,0.107038088142872,14.0,4.14483785629272,3.96000003814697,0.214285714285714,0.0,0.0,1.0,0.0,2.99296975135803,90.0404281616211,0.0368592068552971,0.0,0.0,2.11055469512939,-108.423843383789,13.630069732666,14.0,0.0,0.278532713651657,-18.1103916168213,0.0,23.6216793060303,1.26173257827759,16.9482917785645,0.908465802669525,1.73148417472839,22.0000343322754,0.0,2.31310272216797,10.3651828765869,23.2123699188232,98.1453170776367,0.0,2.45899152755737,2.716,14.0,19.3980274200439,737.130737304688,8.45307636260986,0.0,64.0,803.393310546875,0.0,0.0,1004.70336914062,4.60164880752563,29.1519298553467,0.0,1.41196203231812,920.323181152344,24.0,2.11999988555908,3.02995920181274,1.0,0.0,690.297912597656,1.84429216384888,0.319087892770767,0.542725086212158,1.14014768600464,0.125,2.00414514541626,-0.115065261721611,0.800000011920929,0.666793763637543,0.0,363.639373779297,0.0,-0.0744911357760429,2.0,0.308752596378326,0.0461551249027252,0.212534800171852,0.444444447755814,0.0,0.00142530095763505,71.8175582885742,0.0,0.190750971436501,0.0,0.441689103841782,0.0,556.066528320312,8.0,0.0,58.0571784973145,0.728999972343445,0.0,0.422239124774933,186.0,0.0277777779847383,-0.508446991443634,0.0,0.0263114888221025,-0.0849275812506676,0.0,1.01474142074585,2.0,0.182179838418961,0.0,3.0,0.117851130664349,0.0,1.0,3.0,0.787465214729309,0.0,0.0,3.0,0.0,0.577760875225067,0.385752379894257,0.695721387863159,0.0,1.0,0.0407958924770355,19.9433097839355,0.0,49.66,1.0,0.0,0.0,123.204681396484,148.359176635742,4.0,8.69952487945557,0.0,1.0,0.0,0.0,4.25141477584839,9.17985534667969,0.330037713050842,0.0,0.0,2.24481654167175,0.0,0.0,58.4878005981445,0.0240562614053488,6.0,0.0,0.0,0.0,34.9693794250488,1.0,0.901683270931244,0.0,56.8903
-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%29,6.0,223.017994880676,14.0,0.0,0.0,0.294774770736694,1.82410001754761,11.9985370635986,0.0,1.46317374706268,0.0,12.0714285714286,0.0,1.16583096981049,5.18559556786704,0.0,3.0,0.832568526268005,3.59183673469388,0.0,321.0,0.961604595184326,6.0,0.0,4.80735492706299,0.0,3.32734084129333,394.049987792969,,0.217925652861595,8.41618251800537,242.417892456055,66.0,0.5,-275.79541015625,10.342456817627,9.75429916381836,1.12924325466156,6.0,0.0,39.0725936889648,0.0,1.8685519695282,-34.0729293823242,8.0,0.5,0.0,,-0.33541065454483,0.0,35.8300018310547,5.32272577285767,232.532730102539,10.0,0.0,264.549224853516,,0.0,2.0,16.9758396148682,0.0,0.0,0.0,,10.7151784896851,18.0,0.0,6.50290775299072,2.0,12.0714282989502,0.0680413842201233,1.17787873744965,0.226404473185539,6.0,0.0,6.09064865112305,5.18559551239014,0.184195280075073,14.0,4.54996919631958,3.59183669090271,0.142857142857143,,0.0,2.0,0.0,2.67107915878296,115.136528015137,0.139954045414925,0.0,,2.12895488739014,-130.989196777344,15.0720701217651,14.0,1.0,0.447188794612885,-16.1829605102539,0.0,30.9199523925781,1.23252642154694,19.0664920806885,0.735593199729919,2.66405010223389,28.6062393188477,0.0,2.31010174751282,5.33284187316895,35.3469047546387,77.5330047607422,,3.23732423782349,3.1005,14.0,19.508487701416,851.107299804688,9.34147834777832,0.0,66.0,937.197570800781,0.0,0.0,1199.36389160156,4.66078186035156,29.869930267334,0.0,1.90546131134033,1064.66394042969,24.0,1.89999997615814,3.71904253959656,1.0,0.0,714.386352539062,2.27131295204163,0.263285994529724,0.529220938682556,1.06239056587219,0.0,2.40685200691223,-0.211180791258812,1.0,0.713097870349884,0.0,397.417633056641,0.0,0.164931923151016,1.0,0.335849225521088,-0.107838593423367,0.163244336843491,0.5,0.0,0.0185884088277817,-9.88515186309814,0.0,0.168016538023949,0.0,0.486763954162598,0.0,540.344604492188,7.0,0.0,51.048770904541,2.31599998474121,0.0,0.510406494140625,170.0,0.0240562614053488,-0.580682277679443,,0.0653127580881119,-0.0717399418354034,,1.24456429481506,3.0,0.19381158053875,0.0,3.0,0.402368932962418,0.0,1.0,3.0,0.836755633354187,1.0,0.0,2.0,,0.489593505859375,0.225231111049652,0.557003617286682,0.0,1.0,0.0357423238456249,18.6873683929443,,35.83,1.0,0.0,,110.441566467285,125.647811889648,3.0,8.06268501281738,,1.0,0.0,,1.65096366405487,6.4474196434021,0.670190572738647,0.0,0.0,4.28322172164917,0.0,0.0,62.086799621582,0.151864215731621,6.0,0.0,0.0,0.0,34.970157623291,,0.942065834999084,0.0,59.8728
-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%29,12.0,210.174995422363,17.0,1.0,0.0,0.211505696177483,0.375900000333786,11.8999996185303,1.0,1.26274228096008,0.0,12.0554016620499,0.0,0.669819056987762,5.32544378698225,0.0,3.0,0.824690282344818,2.87970615243343,1.0,539.0,0.910865664482117,12.0,0.0,5.08746290206909,0.0,0.141300812363625,884.030029296875,0.0,0.20568610727787,13.6450424194336,162.170806884766,90.0,0.0,-173.698425292969,1.9373300075531,9.13933944702148,1.48600459098816,12.0,1.5,69.5669479370117,0.0,1.76976454257965,-13.2492046356201,9.0,0.0,0.0,0.0,-0.226934418082237,0.0,,6.18343353271484,361.659393310547,13.0,0.0,387.367279052734,0.0,0.0,1.0,17.7726383209229,0.288675129413605,0.0,0.16666667163372,0.0,11.6649255752563,22.0,0.0,8.30966281890869,3.0,12.055401802063,0.306186228990555,0.303510785102844,0.329919159412384,0.0,0.0,7.51555156707764,5.32544374465942,0.536210417747498,19.0,5.46831512451172,3.26326751708984,0.157894736842105,0.0,0.0,0.0,0.0,4.745689868927,84.9499664306641,0.0222433023154736,0.0,0.0,3.59728169441223,-90.9884796142578,19.6981048583984,19.0,0.0,0.204256623983383,-6.94033336639404,2.0,18.079963684082,2.31022477149963,19.9971122741699,1.42558884620667,1.75726759433746,25.077075958252,1.0,2.83969283103943,8.83977031707764,23.6618518829346,41.9111709594727,0.0,3.72367429733276,3.406,19.0,20.6618518829346,1016.17602539062,9.85009288787842,0.0,90.0,1175.66589355469,0.0,1.0,1441.07727050781,5.98763275146484,37.94189453125,0.0,4.50176095962524,1378.85009765625,32.0,2.67000007629395,4.52309703826904,1.0,0.0,1154.00244140625,2.61090803146362,0.181324198842049,0.51655375957489,1.80428862571716,0.0,3.92513632774353,-0.151614397764206,0.800000011920929,1.12569379806519,0.0,481.919036865234,0.0,0.118533045053482,0.0,0.595653831958771,-0.0335477255284786,0.0800090730190277,0.444444447755814,0.0,-0.0346460863947868,199.488586425781,0.0,0.28460219502449,0.0,0.541931927204132,0.288675129413605,561.065673828125,8.0,0.144337564706802,31.021842956543,1.06400001049042,0.0,0.309586614370346,271.0,0.120450302958488,-0.331592977046967,0.0,0.174161031842232,-0.0252929367125034,0.0,1.03025674819946,4.0,0.191964387893677,0.0,3.0,0.0833333358168602,0.0,0.0,2.0,0.91999089717865,0.0,0.0,3.0,0.0,0.690413415431976,0.235878139734268,0.739490151405334,0.0,1.0,0.0339282415807247,43.8438339233398,0.0,37.81,1.0,0.0,0.0,189.448120117188,202.914672851562,6.0,9.30984497070312,0.0,0.0,0.0,0.0,7.41127014160156,11.4511032104492,0.481305956840515,0.0,0.0,1.51529228687286,0.0,0.0,72.0883026123047,0.0372678004205227,9.0,1.0,0.0,0.0,14.0050954818726,0.0,0.689618349075317,2.0,68.4687
-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%2C1-3H3,6.0,249.611993789673,18.0,4.0,2.0,0.260256469249725,1.62609994411469,11.8900003433228,0.0,1.23648238182068,2.0,16.0555555555556,0.0,1.05579257011414,8.22684310018904,1.0,3.0,1.60421061515808,4.26666666666667,5.0,585.0,1.97361660003662,6.0,0.0,5.16992521286011,0.0,2.64420127868652,1138.0400390625,1.0,0.229808181524277,11.3999643325806,173.417755126953,82.0,0.458566069602966,-243.083343505859,2.61636853218079,11.15553855896,5.12924671173096,6.0,0.0,83.1526107788086,0.0,3.5051908493042,-24.803165435791,8.0,0.0,0.0,0.0,-0.364863455295563,0.0,29.5400009155273,4.96026372909546,344.588745117188,9.0,0.0,483.017333984375,1.0,0.0,3.0,14.9482316970825,0.0,0.0,0.0,0.0,13.5436058044434,27.0,0.0,8.65059566497803,7.0,16.0555553436279,0.0680413842201233,1.73875212669373,0.265130162239075,9.0,0.0,6.84548091888428,8.22684288024902,0.155437618494034,18.0,5.72040605545044,4.26666688919067,0.388888888888889,0.0,0.0,1.0,0.0,4.39829254150391,89.8315200805664,0.152522593736649,0.0,0.0,3.44876575469971,-125.918746948242,27.1381397247314,18.0,1.0,0.351166546344757,-12.8481998443604,0.0,27.6216793060303,2.08665728569031,21.446569442749,1.09568989276886,2.42945027351379,27.2214088439941,0.0,4.09444189071655,6.63873767852783,34.5335540771484,36.2535934448242,0.0,6.00496006011963,3.1232,18.0,34.8369598388672,1147.6552734375,11.9580812454224,0.0,82.0,1290.78405761719,0.0,0.0,1707.10131835938,6.71203660964966,42.8598594665527,0.0,3.02247405052185,1881.43640136719,38.0,2.55999994277954,4.28075504302979,0.0,0.0,1727.98400878906,3.04065036773682,0.426489025354385,0.455779671669006,2.05148530006409,0.0,3.30192732810974,-0.25822725892067,1.0,1.33353197574615,0.25,481.752899169922,0.0,0.0738404244184494,1.0,0.709822356700897,-0.0806569904088974,0.0699867606163025,0.5,0.0,0.0490607656538486,171.170974731445,0.0,0.34363466501236,0.0,0.429536134004593,0.0,726.100646972656,7.0,0.0,39.7513961791992,2.18099999427795,0.0,0.334779113531113,220.0,0.0240562614053488,-0.469266980886459,0.0,0.0518248938024044,-0.0478819571435452,0.0,0.885265052318573,3.0,0.163890078663826,0.0,3.0,0.275708943605423,0.0,0.0,3.0,0.930013239383698,0.0,0.0,7.0,1.0,0.665220856666565,0.186760440468788,0.93245416879654,0.0,0.0,0.0288572274148464,36.8638648986816,0.0,29.54,0.0,0.0,0.0,178.49919128418,250.206100463867,3.0,7.74328088760376,0.0,0.0,0.0,0.0,5.81049728393555,10.6467142105103,0.445908010005951,0.0,0.0,0.0,0.0,0.0,77.1585006713867,0.0976826399564743,4.0,0.0,0.0,0.0,34.9688529968262,0.0,0.795882046222687,1.0,75.256
-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%29,6.0,180.121995925903,14.0,1.0,0.0,0.259790599346161,-0.560000002384186,11.9962491989136,0.0,1.12127375602722,2.0,12.0714285714286,0.0,0.435097366571426,5.77777777777778,1.0,3.0,0.557734251022339,3.96,3.0,328.0,0.544049918651581,6.0,0.0,4.80735492706299,0.0,0.31360000371933,602.039978027344,0.0,0.161145329475403,14.4819755554199,104.02555847168,64.0,0.111111111938953,-139.421569824219,6.59210014343262,8.71209526062012,2.00593781471252,6.0,0.0,52.5804443359375,1.0,2.05947661399841,-21.9537525177002,9.0,0.0,0.0,0.0,-0.371994137763977,0.0,67.8399963378906,4.73648548126221,347.6103515625,11.0,0.0,465.88916015625,0.0,0.0,2.0,21.4321517944336,0.0,0.0,0.0,0.0,10.5520420074463,17.0,0.0,6.63022899627686,3.0,12.0714282989502,0.0680413842201233,0.497738659381866,0.116779707372189,4.0,0.0,5.83466577529907,5.77777767181396,0.164266422390938,14.0,3.91976571083069,3.96000003814697,0.214285714285714,0.0,0.0,0.0,0.0,3.25076985359192,46.9816780090332,0.0343695282936096,0.0,0.0,2.28936100006104,-62.9677886962891,17.8808975219727,14.0,0.0,0.261159688234329,-9.9151029586792,0.0,16.268913269043,1.36763274669647,15.4948320388794,0.818795144557953,1.60537827014923,20.712760925293,0.0,2.43320798873901,12.2930355072021,19.2144832611084,88.4177017211914,0.0,2.93088245391846,2.2754,14.0,16.8548202514648,703.625732421875,8.31918334960938,0.0,64.0,769.311462402344,0.25,0.0,978.442321777344,4.39743566513062,30.7391014099121,0.0,1.6912008523941,908.439636230469,28.0,2.11999988555908,2.81415867805481,2.0,0.0,700.105895996094,1.58411419391632,0.29498416185379,0.526559293270111,1.07918167114258,0.0,2.40685200691223,-0.144952550530434,0.800000011920929,0.628866016864777,0.142857149243355,363.218200683594,0.0,-0.0213297419250011,1.0,0.280694365501404,0.0125794867053628,0.195772081613541,0.444444447755814,0.0,-0.0158577356487513,243.58479309082,0.0,0.139237225055695,0.0,0.333554714918137,0.0,605.310729980469,8.0,0.0,43.3859062194824,0.867999970912933,0.0,0.230330571532249,182.0,0.0240562614053488,-0.308703482151031,0.0,0.0344681032001972,-0.0486094057559967,0.0,1.01474142074585,3.0,0.163485750555992,0.0,4.0,0.117851130664349,0.0,1.0,4.0,0.804227888584137,0.0,0.0,3.0,1.0,0.769669413566589,0.386638075113297,1.03155922889709,0.0,2.0,0.0474544912576675,27.75048828125,0.0,67.84,1.0,0.0,0.0,156.993316650391,210.41227722168,3.0,9.67952919006348,0.0,1.0,0.0,0.0,2.33481526374817,7.18844223022461,0.316794484853745,0.0,0.0,3.47920727729797,0.0,0.0,58.6713981628418,0.0196418557316065,6.0,0.0,0.0,0.0,15.9982624053955,1.0,0.781320512294769,0.0,57.4212
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,138.936996459961,7.0,0.0,0.0,0.381202846765518,0.898899972438812,11.9888439178467,0.0,1.25685846805573,3.0,7.0,0.0,0.909124553203583,1.85185185185185,1.0,2.0,0.274969905614853,2.66666666666667,1.0,42.0,0.0,0.0,0.0,3.80735492706299,0.0,0.808021187782288,58.0400009155273,1.0,0.376577198505402,4.0050048828125,183.04362487793,30.0,0.0,-157.681045532227,8.76097297668457,9.43525218963623,0.0,0.0,0.0,9.3114767074585,0.0,0.5,-33.1475296020508,3.0,0.0,1.0,0.0,-0.330672234296799,0.0,37.2999992370605,4.3681492805481,95.6987380981445,3.0,0.0,82.4386978149414,2.0,0.0,1.0,8.28951930999756,0.0,1.0,0.0,0.0,6.07735013961792,6.0,0.0,2.94337558746338,1.0,7.0,0.0,0.512349605560303,0.223562240600586,7.0,0.0,3.52072596549988,1.85185182094574,0.0,6.0,1.73205077648163,2.66666674613953,0.166666666666667,0.0,0.0,2.0,0.0,0.0,51.0220108032227,0.127927333116531,0.0,0.0,0.0,-43.9523887634277,6.17082786560059,6.0,0.0,0.304105669260025,-9.23962020874023,0.0,23.9744453430176,0.0,10.5676584243774,0.0,2.5980761051178,25.9583568572998,0.0,0.577350258827209,2.59728765487671,18.392126083374,91.6397705078125,0.0,0.0,-0.0699000000000001,6.0,0.0,305.804504394531,5.12324857711792,0.0,30.0,312.799285888672,0.0,0.0,369.142578125,2.31162428855896,13.911171913147,1.0,0.895367920398712,178.629241943359,11.0,1.35000002384186,2.89884972572327,1.0,0.0,0.0,0.698866784572601,0.310190379619598,0.495935261249542,0.0,0.5,0.0,-0.100523799657822,0.5,0.0,0.0,187.102584838867,1.0,-0.135374665260315,1.0,0.0,0.0808032751083374,0.328761547803879,0.333333343267441,0.0,0.0,-87.3448791503906,0.0,0.0,0.0,0.456817477941513,0.0,240.119750976562,2.0,0.0,41.4370498657227,0.772000014781952,0.0,0.656676709651947,29.0,0.0,-0.565687417984009,0.0,0.0,-0.118918165564537,0.0,1.65470051765442,0.0,0.356867551803589,0.288675129413605,1.0,0.866025388240814,0.0,0.0,2.0,0.671238481998444,0.0,0.288675129413605,1.0,0.0,0.343323260545731,0.236382827162743,0.295752316713333,0.0,0.0,0.0297390017658472,4.11498880386353,0.0,40.13,1.0,0.0,0.0,26.6752910614014,22.9791564941406,0.0,2.31064033508301,0.0,0.0,0.0,0.0,0.0,0.0,1.57687592506409,0.0,0.0,1.01007032394409,0.321428567171097,0.0,27.6229991912842,0.162194401025772,0.0,0.0,0.0,0.0586845614016056,34.9698524475098,1.0,0.649647891521454,1.0,25.8045
-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%2C1-2H3,6.0,345.46099281311,20.0,2.0,1.0,0.176493629813194,2.86739993095398,11.9985237121582,0.0,1.08607816696167,2.0,18.05,0.0,1.1301417350769,8.44444444444444,1.0,4.0,1.66108536720276,5.37890625,4.0,818.0,1.78663325309753,6.0,0.0,5.32192802429199,0.0,8.22198295593262,776.080017089844,1.0,0.458938151597977,14.1521320343018,341.97705078125,94.0,0.16666667163372,-549.107849121094,1.02537298202515,10.6680402755737,2.46101760864258,6.0,0.0,101.791290283203,0.0,1.21331775188446,-45.8609352111816,10.0,0.0,0.0,0.0,-0.28439337015152,0.0,54.5699996948242,3.79929685592651,351.445526123047,13.0,1.5,564.311279296875,3.0,0.0,2.0,27.4809532165527,0.0,0.0,0.0,0.0,15.1733617782593,29.0,0.0,9.45283699035645,7.0,18.0499992370605,0.0680413842201233,1.21150529384613,0.24141737818718,12.0,0.0,8.24247455596924,8.44444465637207,0.175366476178169,20.0,6.08982610702515,5.37890625,0.35,0.0,0.0,3.0,0.0,5.15679597854614,237.134613037109,0.0856058523058891,0.0,1.0,3.31582164764404,-380.763793945312,30.7508983612061,20.0,0.0,0.240161404013634,-31.8010082244873,0.0,51.8865509033203,2.15991997718811,36.5924949645996,1.08687102794647,3.14252614974976,47.470386505127,0.0,5.32646226882935,9.52405643463135,53.6107788085938,99.3588409423828,0.0,6.23861980438232,5.7283,20.0,64.8224487304688,1112.42858886719,13.4294443130493,0.0,94.0,1244.20227050781,0.0,0.0,1640.80187988281,7.35693740844727,43.8331031799316,0.0,3.41657066345215,1699.55114746094,34.0,1.89999997615814,4.93237924575806,0.0,0.0,1523.41186523438,3.21914744377136,0.617927670478821,0.445379167795181,2.32110929489136,0.0,3.14734530448914,-0.570042788982391,1.0,1.30274033546448,1.5,594.063720703125,0.0,0.51184868812561,1.0,0.725354433059692,-0.223836541175842,0.143287569284439,0.5,0.0,-0.117841273546219,9.4684820175171,0.0,0.328407287597656,0.0,0.400537580251694,0.0,1113.41906738281,9.0,0.0,73.3418884277344,3.48799991607666,0.0,0.493172645568848,300.0,0.0240562614053488,-0.791880488395691,0.0,0.0665826052427292,-0.0661370605230331,0.0,1.75390350818634,3.0,0.285794585943222,0.176776692271233,4.0,0.164266422390938,1.0,0.0,4.0,0.856712400913239,0.0,0.0,7.0,3.0,0.506827354431152,0.254732578992844,0.81380569934845,0.0,0.0,0.0396308898925781,48.2172508239746,0.0,54.57,0.0,0.0,0.0,243.700271606445,391.306182861328,3.0,19.0559139251709,0.0,0.0,0.0,0.0,3.54556488990784,8.86721420288086,0.666405558586121,0.0,0.0,7.78800392150879,0.0186432246118784,0.0,84.4343032836914,0.0642559081315994,6.0,0.0,0.0,0.0,34.9710578918457,0.0,0.816726863384247,0.0,82.2355
-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%29,11.0,374.294996261597,25.0,2.0,0.0,0.120742648839951,-0.912899971008301,11.9962186813354,0.0,1.46127021312714,0.0,21.301775147929,0.0,2.41969585418701,9.27392257121987,1.0,11.0,3.93861365318298,5.7362962962963,3.0,1591.0,4.16813993453979,0.0,0.0,5.64385604858398,0.0,0.833386421203613,1609.13000488281,3.0,0.278339505195618,21.3406276702881,229.053573608398,126.0,0.325904011726379,-668.481994628906,1.1106721162796,13.0068836212158,0.757219970226288,0.0,3.63872194290161,236.754364013672,0.0,4.031494140625,-52.7040061950684,13.0,0.0,0.0,0.0,-0.381221443414688,0.0,,4.8535943031311,516.525390625,10.0,0.090909093618393,1507.45495605469,0.0,0.0,3.0,36.656364440918,0.0,0.0,0.0,0.0,18.6125202178955,37.0,0.117851130664349,11.7623872756958,6.0,21.3017749786377,0.19500832259655,1.96953284740448,0.180155292153358,7.0,0.0,11.072940826416,9.27392292022705,0.473958820104599,26.0,8.27371883392334,5.7362961769104,0.230769230769231,0.0,0.0,0.0,0.0,7.06861877441406,170.777526855469,0.0922902971506119,0.0,0.0,4.60740518569946,-498.406127929688,41.123348236084,26.0,0.0,0.286874949932098,-39.2950019836426,0.0,43.7022590637207,3.05520129203796,41.7238388061523,1.57993817329407,4.35770654678345,55.8752975463867,4.0,7.58908128738403,15.5264673233032,62.2293128967285,202.636245727539,0.0,9.63293838500977,1.2542,26.0,65.7801742553711,1864.58984375,15.1983518600464,0.0,126.0,2163.24560546875,0.0,2.0,3032.296875,9.28671550750732,51.2346534729004,0.0,3.84462690353394,2828.87841796875,46.0,1.35000002384186,7.57227277755737,4.0,0.0,2781.0859375,5.91994714736938,0.996331989765167,0.687061369419098,4.81633806228638,1.42381393909454,5.50270652770996,-0.759518623352051,0.857142865657806,2.80532360076904,1.35477125644684,542.942749023438,0.0,0.681259274482727,3.0,1.55746257305145,-0.659790098667145,0.271783739328384,0.461538463830948,0.0,0.261423617601395,287.471832275391,0.0,0.721895456314087,0.0,0.487333953380585,0.0,2175.93701171875,12.0,0.0,89.3603744506836,0.615000009536743,0.20412415266037,0.307215690612793,518.0,0.299893498420715,-0.8965944647789,0.0,0.434162110090256,-0.0706886947154999,0.0,2.52571153640747,0.0,0.0951560586690903,0.20412415266037,10.0,0.428855359554291,0.0,1.0,11.0,0.728216290473938,1.0,0.0833333358168602,6.0,2.0,0.692784309387207,0.295665800571442,2.02185821533203,1.0,2.0,0.0491649657487869,97.8454742431641,1.0,192.81,2.0,0.0,1.0,385.110504150391,1123.9267578125,0.0,27.3302154541016,0.0,2.0,2.0,0.0,1.0,3.46139478683472,1.09137368202209,0.0,0.0,0.73616236448288,0.0373144708573818,0.0,84.5046997070312,0.267869472503662,0.0,3.0,0.0,0.015233569778502,31.9730739593506,1.0,0.76724374294281,3.0,86.187
-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%29,6.0,276.162993431091,21.0,2.0,1.0,0.142010137438774,-0.069300003349781,11.9961957931519,0.0,1.43626117706299,4.0,19.047619047619,0.0,0.78269076347351,9.9039780521262,3.0,7.0,0.855425953865051,7.2,0.0,1000.0,0.858027040958405,6.0,0.0,5.39231729507446,0.0,0.004802490118891,1101.06994628906,2.0,0.286765187978745,11.1891098022461,191.136245727539,96.0,0.0,-467.107879638672,1.88868224620819,9.83202648162842,1.11061310768127,6.0,0.0,88.090446472168,1.0,1.36540818214417,-47.0035667419434,11.0,0.0,0.0,0.0,-0.351432591676712,0.0,122.209999084473,3.91615748405457,314.895416259766,6.0,0.0,769.556457519531,0.0,0.0,1.0,25.401252746582,0.0,0.0,0.0,0.0,15.8280630111694,27.0,0.0,9.93475914001465,8.0,19.0476188659668,0.102062076330185,1.86904561519623,0.327839255332947,15.0,0.0,8.70516872406006,9.90397834777832,0.0721687823534012,21.0,6.29864454269409,7.19999980926514,0.380952380952381,0.0,0.0,0.0,0.0,4.43089580535889,96.7209854125977,0.16704149544239,0.0,0.0,3.27975034713745,-236.371383666992,24.1697254180908,21.0,0.0,0.506199538707733,-23.7852916717529,0.0,25.592321395874,1.8135826587677,23.4911079406738,1.16413712501526,2.76513528823853,31.5937900543213,2.0,3.41562271118164,5.6518349647522,31.8435859680176,187.077926635742,0.0,4.54822540283203,-1.5223,21.0,30.926685333252,1079.50805664062,11.599401473999,0.0,96.0,1191.82666015625,0.333333343267441,0.0,1499.11328125,6.29461050033569,42.8522758483887,1.0,3.66822957992554,1488.15100097656,39.0,2.23000001907349,4.42033433914185,3.0,0.0,1375.42578125,2.75942301750183,0.692877769470215,0.44700500369072,1.68989014625549,1.19526600837708,5.09290552139282,-0.33358496427536,0.833333313465118,1.01620769500732,0.79527074098587,318.953735351562,0.0,-0.0141092110425234,3.0,0.507524609565735,0.10906533151865,0.369696080684662,0.454545468091965,0.0,-0.299483686685562,123.759170532227,0.0,0.283667802810669,0.0,0.483056664466858,0.0,1236.66442871094,10.0,0.0,72.4048156738281,-0.0930000022053719,0.0,0.377715975046158,352.0,0.0320750139653683,-0.923080384731293,0.0,0.0226804614067078,-0.0928866118192673,0.0,1.48614585399628,1.0,0.117212854325771,0.0,5.0,0.284517794847488,0.0,1.0,6.0,0.630303919315338,0.0,0.0,8.0,1.0,0.62228399515152,0.128839433193207,1.52076745033264,0.0,2.0,0.0501969642937183,38.15185546875,0.0,126.66,2.0,0.0,0.0,159.347045898438,389.419952392578,5.0,12.8538379669189,0.0,1.0,0.0,0.0,7.43776512145996,10.9513111114502,0.497386634349823,0.0,0.0,0.353873878717422,0.0,0.0,77.7021026611328,0.0387847423553467,5.0,0.0,0.0,0.0,16.0000019073486,2.0,0.675000905990601,4.0,75.1344
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.0,168.106995582581,13.0,5.0,0.0,0.286376029253006,-1.25660002231598,11.9962491989136,0.0,1.39716589450836,4.0,13.0,0.0,0.260428100824356,8.59171597633136,0.0,3.0,0.207299575209618,9.91735537190083,6.0,324.0,0.267751753330231,0.0,0.0,4.70043992996216,0.0,1.57904350757599,1000.03002929688,0.0,0.100090160965919,11.5549812316895,69.0703887939453,50.0,0.425695031881332,-94.1640319824219,4.48561525344849,7.58133840560913,3.80270791053772,0.0,0.0,66.9647445678711,0.0,1.94416129589081,-13.8272171020508,10.0,0.0,0.0,0.0,-0.415140688419342,0.0,38.689998626709,4.43086671829224,399.556793212891,0.0,0.333333343267441,544.717956542969,0.0,0.0,3.0,14.4157867431641,0.0,0.0,0.0,0.0,10.1044483184814,11.0,0.0,6.16390228271484,8.0,13.0,0.0,1.02583456039429,0.249067604541779,13.0,0.0,4.92570400238037,8.59171581268311,0.0,12.0,2.78729295730591,9.91735553741455,0.666666666666667,0.0,0.0,0.0,0.0,1.68176472187042,32.3682594299316,0.0887785628437996,0.0,0.0,1.27966940402985,-44.1278228759766,27.8825531005859,12.0,0.0,0.427811503410339,-6.47980928421021,0.0,15.3234071731567,0.574053943157196,13.6604595184326,0.384779691696167,0.696923434734344,15.3246440887451,2.0,0.573192954063416,7.65117502212524,13.5452136993408,32.1811180114746,0.0,0.807677507400513,1.589,12.0,11.3283681869507,510.162658691406,8.95394420623779,0.0,50.0,501.488952636719,0.0,0.0,517.834533691406,5.03823041915894,34.6754455566406,0.0,2.87797164916992,447.406524658203,35.0,2.23000001907349,3.4214403629303,1.0,0.0,406.681976318359,1.61673283576965,0.433716803789139,0.524550557136536,0.847333788871765,0.0,0.333333343267441,-0.189228624105453,1.0,0.577868759632111,0.471404522657394,436.446044921875,0.0,-0.18301248550415,0.0,0.225805878639221,0.262769639492035,0.0686710402369499,0.5,0.0,-0.0901397466659546,330.486389160156,2.0,0.142307013273239,0.0,0.444803893566132,0.0,638.881958007812,9.0,0.0,28.2430038452148,1.39100003242493,0.0,0.147388771176338,182.0,0.0,-0.200935915112495,0.0,0.0,-0.029505793005228,0.0,0.696923434734344,0.0,0.154194787144661,0.0,3.0,0.0,0.0,1.0,3.0,0.93132895231247,0.0,0.0,8.0,2.0,0.852611243724823,0.246615380048752,1.1623694896698,0.0,1.0,0.0307617392390966,32.8210258483887,0.0,38.69,1.0,0.0,0.0,187.2431640625,255.269622802734,0.0,6.75562953948975,0.0,0.0,0.0,0.0,3.56403374671936,3.01468515396118,0.349240839481354,0.0,0.0,0.0,0.0,0.0,50.2545013427734,0.0,0.0,0.0,0.0,0.0,15.9987049102783,1.0,0.658377349376678,4.0,52.8218
-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%29,0.0,654.389983177185,50.0,5.0,0.0,0.0711168125271797,-1.67079997062683,11.9961004257202,3.0,1.33591508865356,0.0,42.7376290494838,0.0,4.62308788299561,17.64,2.0,14.0,6.98407697677612,10.8288,5.0,9479.0,7.70030403137207,0.0,0.0,6.64385604858398,0.0,2.79157257080078,8786.1396484375,2.0,0.286244064569473,23.9914169311523,244.755172729492,266.0,1.04443967342377,-1349.69055175781,1.1767144203186,11.9412136077881,10.0068845748901,0.0,0.0,580.282958984375,1.0,9.04870414733887,-64.6832580566406,19.0,0.0,3.68286108970642,0.0,-0.408161848783493,0.0,,4.65809154510498,637.884033203125,8.0,1.42467141151428,3517.58056640625,0.0,1.26253235340118,5.0,38.7870063781738,0.20412415266037,4.0,0.492799282073975,0.0,37.0703392028809,85.0,0.246399641036987,23.2954025268555,3.0,42.7376289367676,0.515291273593903,3.97688746452332,0.330051124095917,2.0,0.0,23.3534145355225,17.6399993896484,0.922935426235199,53.0,17.3066139221191,11.2753019332886,0.0566037735849057,0.0,0.0,0.0,0.0,15.0360908508301,216.030517578125,0.165762931108475,0.0,0.0,9.16255855560303,-1191.28979492188,68.7759704589844,53.0,0.0,0.375394016504288,-57.091983795166,0.0,60.4280853271484,7.75274085998535,59.1438407897949,4.48212814331055,10.4166202545166,91.0571899414062,10.0,19.2524585723877,12.0961351394653,99.3896560668945,251.824279785156,0.0,24.3240127563477,-0.761499999999991,53.0,117.581680297852,3426.56909179688,29.2009086608887,0.0,266.0,4018.89721679688,0.0,4.0,5601.2978515625,17.0175914764404,110.226028442383,1.0,7.91839408874512,6115.05078125,103.0,3.88000011444092,14.4987983703613,7.0,0.0,6469.96630859375,9.67719078063965,1.57714867591858,0.505464255809784,7.09108352661133,3.47503423690796,10.5487842559814,-0.595368981361389,0.583333313465118,4.05721950531006,5.69205045700073,630.81494140625,9.7392635345459,-0.0931890979409218,2.0,2.88252711296082,-0.405393540859222,0.2853082716465,0.368421047925949,0.0,0.444290906190872,393.128875732422,0.0,1.51149070262909,0.0,0.455056846141815,0.117851130664349,4867.27099609375,18.0,0.269225835800171,103.470268249512,2.33299994468689,0.116153903305531,0.277299225330353,1539.0,0.216755107045174,-1.5291531085968,0.0,0.337295293807983,-0.0732839182019234,0.0,6.00155115127563,0.0,0.0518570058047771,0.609789371490479,12.0,1.11297833919525,10.0,5.0,13.0,0.714691698551178,0.0,0.131445854902267,3.0,5.0,0.722700774669647,0.128139451146126,3.98529815673828,2.0,6.0,0.0439443476498127,175.377487182617,0.0,235.44,6.0,0.0,0.0,563.021484375,3104.75463867188,0.0,34.234935760498,0.0,0.0,0.0,0.0,20.6013145446777,26.9369201660156,2.96679353713989,0.0,10.2827682495117,0.0391399897634983,0.260422736406326,0.0,180.300003051758,0.368632912635803,10.0,0.0,0.0,0.0364788621664047,16.0073947906494,6.0,0.852301120758057,16.0,177.9026
-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%2C1-9H3,6.0,420.337988853455,34.0,11.0,4.0,0.174398750066757,3.40000009536743,11.996618270874,4.0,1.25829434394836,13.0,30.225306122449,0.0,3.52833533287048,14.0741357767597,1.0,1.0,4.37460660934448,9.43638525564804,9.0,4371.0,5.23498916625977,6.0,0.0,6.08746290206909,0.0,11.5600004196167,6447.02978515625,1.0,0.26349288225174,21.1659088134766,139.227874755859,168.0,3.91190552711487,-270.379241943359,0.65063488483429,10.6188373565674,14.1907005310059,6.0,0.0,324.567840576172,0.0,14.5930967330933,-18.3108348846436,21.0,0.0,1.58651328086853,0.0,-0.361250221729279,0.0,,4.16517019271851,676.629028320312,10.0,0.200000002980232,1314.00732421875,0.0,0.0,9.0,18.4855098724365,0.0,1.0,0.0,0.0,25.4658908843994,52.0,0.0,15.9310474395752,14.0,30.225305557251,0.0959625989198685,2.21651911735535,0.309880971908569,16.0,0.0,15.1101484298706,14.0741357803345,0.358312129974365,35.0,10.9834671020508,9.43638515472412,0.4,0.0,0.0,0.0,0.0,8.41244316101074,113.590019226074,0.104721188545227,0.0,0.0,6.65273094177246,-220.590759277344,61.6367645263672,35.0,0.0,0.398110896348953,-14.9390211105347,0.0,36.3234062194824,5.04190731048584,36.6604614257812,2.93324780464172,5.73563528060913,52.763298034668,3.0,8.45338439941406,12.3904762268066,55.3209190368652,53.3730506896973,0.0,12.3072719573975,9.0599,35.0,52.988826751709,2360.58813476562,23.7349700927734,0.0,168.0,2677.45654296875,0.0,1.0,3676.16918945312,13.931923866272,91.6392364501953,0.0,6.55891227722168,3893.51318359375,86.0,4.53999996185303,12.0156393051147,0.0,0.0,3534.02685546875,8.08390712738037,0.380819082260132,0.460519313812256,5.55687665939331,0.0,9.34417724609375,-0.197958528995514,0.90909093618393,3.8485734462738,0.534522473812103,762.483825683594,2.19392013549805,0.0370870716869831,1.0,2.95050573348999,-0.0235387235879898,0.0654196217656136,0.476190477609634,0.0,-0.0683582946658134,537.401184082031,15.0,1.50791144371033,0.0,0.399664133787155,0.0,1584.38647460938,20.0,0.0,36.7963447570801,10.8859996795654,0.0,0.170652315020561,1118.0,0.0411405190825462,-0.331405222415924,0.0,0.1397545337677,-0.0224436856806278,0.0,3.30622220039368,6.0,0.135615482926369,0.176776692271233,3.0,0.480936348438263,0.0,0.0,3.0,0.934580385684967,0.0,0.0,14.0,2.0,0.829347670078278,0.189048364758492,1.61058557033539,2.0,0.0,0.022657785564661,123.269737243652,0.0,35.53,0.0,0.0,0.0,552.032470703125,1072.04187011719,0.0,15.0815315246582,0.0,0.0,0.0,0.0,13.1348848342896,17.738374710083,2.27511954307556,0.0,2.88299560546875,0.127947717905045,0.102062076330185,0.0,138.708999633789,0.201282918453217,2.0,0.0,0.0,0.0,15.9983177185059,0.0,0.889729261398315,11.0,144.035
-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%2C1-4H3,5.0,296.610997200012,18.0,2.0,0.0,0.166080102324486,2.46679997444153,11.8900003433228,0.0,1.43290710449219,2.0,16.0555555555556,0.0,2.24634003639221,6.9632,0.0,6.0,3.47556567192078,4.56599286563615,6.0,630.0,2.82057118415833,0.0,0.0,5.16992521286011,0.0,6.08510208129883,1215.08996582031,0.0,0.29558190703392,14.4573850631714,118.163528442383,86.0,0.916486442089081,-219.596664428711,1.97704493999481,9.6670265197754,1.89148318767548,0.0,0.5,129.269073486328,0.0,3.10068774223328,-15.6763324737549,9.0,1.41421353816986,0.0,1.0,-0.309645444154739,0.0,,4.99029684066772,507.835510253906,5.0,1.5,943.768249511719,1.0,0.0,4.0,23.3312511444092,0.0,0.0,0.0,0.0,13.7591485977173,24.0,0.096225045621395,8.41483306884766,7.0,16.0555553436279,0.219821989536285,1.58432137966156,0.292180776596069,9.0,0.0,7.73736953735352,6.96320009231567,0.308012455701828,18.0,5.3864049911499,4.56599283218384,0.388888888888889,0.0,0.0,1.0,0.0,4.74306106567383,73.9702529907227,0.109585605561733,0.0,1.0,2.50629878044128,-137.467300415039,37.4453468322754,18.0,1.0,0.355246603488922,-9.81336879730225,0.0,40.8942909240723,1.75903356075287,35.3296318054199,1.14079391956329,3.13563370704651,47.9356880187988,3.0,5.30066108703613,8.64889430999756,45.9042587280273,41.5759201049805,0.0,5.20717239379883,3.8393,18.0,47.194896697998,1016.08941650391,13.5185022354126,0.0,86.0,1142.7392578125,0.0,1.0,1536.21667480469,8.92898559570312,44.2586517333984,0.0,4.22416973114014,1395.36010742188,39.0,1.46000003814697,7.27747678756714,2.0,0.0,1302.24670410156,5.00952100753784,0.615638494491577,0.627190411090851,3.93330073356628,0.0,1.31037068367004,-0.57784241437912,0.800000011920929,1.57692515850067,0.0,584.423095703125,0.0,0.52204954624176,0.0,1.187131524086,-0.417665988206863,0.0664153099060059,0.444444447755814,0.0,0.249384582042694,389.671966552734,0.0,0.712540686130524,0.0,0.450470119714737,0.0,1163.36486816406,8.0,0.0,39.0075836181641,2.89400005340576,0.0372678004205227,0.188759922981262,250.0,0.0789888054132462,-0.350793927907944,0.0,0.113878808915615,-0.0250421036034822,0.0,1.83601915836334,0.0,0.159015119075775,0.176776692271233,6.0,0.232307806611061,0.0,0.0,7.0,0.933584690093994,0.0,0.0,7.0,3.0,0.811240077018738,0.198675215244293,1.50761926174164,0.0,0.0,0.0372704267501831,56.9294662475586,0.0,100.3,0.0,0.0,0.0,317.904541015625,590.798034667969,0.0,14.6053409576416,0.0,0.0,0.0,0.0,0.25,1.08738040924072,1.45091605186462,0.0,0.0,1.12126410007477,0.111803397536278,0.0,76.4418029785156,0.116793312132359,0.0,2.0,0.0,0.0,34.9688529968262,0.0,0.635661542415619,1.0,73.808
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,6.0,144.08499622345,11.0,0.0,2.0,0.266473144292831,0.797599971294403,11.8500003814697,0.0,1.47298634052277,0.0,7.63888888888889,0.0,0.488132447004318,2.80276816608997,2.0,3.0,0.624801576137543,1.20982986767486,0.0,137.0,0.562811374664307,6.0,0.0,4.45943164825439,0.0,0.636165738105774,146.029998779297,2.0,0.30262953042984,5.7839503288269,199.581558227539,58.0,0.0,-194.308746337891,13.2956695556641,8.4333028793335,0.0,6.0,0.0,13.7519569396973,0.0,0.0,-36.1765823364258,5.0,0.0,0.0,0.0,-0.260433107614517,0.0,,4.29921865463257,163.40788269043,11.0,0.0,159.090759277344,0.0,0.0,0.0,21.7382297515869,0.0,0.0,0.0,0.0,7.84493494033813,15.0,0.078567422926426,5.2876935005188,0.0,7.63888883590698,0.351579278707504,2.43390214649253e-08,0.391268283128738,0.0,0.0,4.80243635177612,2.80276823043823,0.514865815639496,12.0,4.08023166656494,1.20982992649078,0.0,0.0,0.0,0.0,0.0,3.53726053237915,72.4459991455078,4.2080272599776e-09,0.0,0.0,2.50978708267212,-70.5320281982422,8.2048282623291,12.0,0.0,0.349421173334122,-13.1317176818848,0.0,13.3234071731567,1.24911320209503,13.3283681869507,0.765811145305634,1.8843150138855,19.8773059844971,0.0,3.18820071220398,3.5208740234375,17.6567363739014,174.013809204102,0.0,3.99656224250793,0.9972,12.0,11.7670211791992,507.647247314453,5.53414583206177,0.0,58.0,595.029357910156,0.0,1.0,825.007080078125,3.1438467502594,19.1531715393066,0.0,2.2630763053894,642.815307617188,15.0,2.00999999046326,2.22256088256836,0.0,0.0,315.547729492188,1.5522872209549,0.382737040519714,0.589264750480652,1.03326463699341,0.25,4.24264049530029,-0.252007007598877,0.666666686534882,0.586029410362244,1.0,188.975631713867,0.0,0.191299796104431,2.0,0.228284925222397,-0.194822862744331,0.479390829801559,0.400000005960464,0.0,0.0642627403140068,-36.1736793518066,0.0,0.108071573078632,0.0,0.534300446510315,0.0,353.399505615234,4.0,0.0,57.9148139953613,0.574999988079071,0.0255155190825462,0.549827456474304,96.0,0.0780738964676857,-0.535301387310028,0.0,0.0816021412611008,-0.0996629074215889,0.0,0.743570029735565,2.0,0.309746861457825,0.0,3.0,0.248005643486977,0.0,0.0,3.0,0.520609200000763,0.0,0.0,0.0,1.0,0.450172543525696,0.206548795104027,0.438279300928116,0.0,0.0,0.0598866753280163,7.9680061340332,0.0,43.37,0.0,0.0,0.0,59.3153343200684,57.7482643127441,4.0,7.89074802398682,0.0,0.0,0.0,0.0,3.96540641784668,6.87156677246094,0.227670907974243,0.0,0.0,3.08793520927429,0.0,0.0,39.7487983703613,0.0448895953595638,4.0,0.0,0.0,0.0,15.9969205856323,0.0,0.643442690372467,0.0,36.188
-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%29,12.0,270.485994338989,16.0,0.0,0.0,0.164733573794365,2.47140002250671,11.9985370635986,0.0,1.48545229434967,0.0,12.4567474048443,0.0,0.887323915958405,5.55765595463138,0.0,4.0,1.20024490356445,3.49519890260631,0.0,449.0,1.1396152973175,6.0,0.0,5.0,0.0,6.10781812667847,436.070007324219,0.0,0.206909835338593,11.1414136886597,302.382507324219,80.0,0.0,-458.475891113281,1.80001938343048,9.94461345672607,0.0,6.0,2.67269611358643,46.2141723632812,0.0,0.0,-37.9932746887207,8.0,0.0,0.0,0.0,-0.249933585524559,0.0,,6.38116931915283,222.901718139648,10.0,0.0,337.966186523438,3.0,0.0,0.0,21.5407180786133,0.0,0.0,0.0,0.0,11.5436058044434,21.0,0.0,7.64786720275879,1.0,12.4567470550537,0.151374712586403,0.753675222396851,0.162583485245705,0.0,0.0,7.0409984588623,5.55765581130981,0.326454192399979,17.0,5.20134401321411,3.49519896507263,0.0588235294117647,0.0,0.0,3.0,0.0,4.47745370864868,158.836776733398,0.0676462799310684,0.0,0.0,3.09911632537842,-240.830154418945,14.3988628387451,17.0,0.0,0.459930330514908,-19.9572677612305,0.0,40.5782127380371,1.99278771877289,24.1846942901611,1.12504601478577,2.01881408691406,38.804874420166,2.0,3.29462933540344,8.57632827758789,36.648365020752,40.7327117919922,0.0,3.93014931678772,2.9973,17.0,39.5762329101562,1116.095703125,10.3129959106445,0.0,80.0,1263.1806640625,0.0,1.0,1647.45532226562,5.80551862716675,32.781135559082,0.0,1.81140983104706,1500.234375,25.0,1.67999994754791,4.37234592437744,3.0,0.0,1157.67102050781,2.69405269622803,0.352271318435669,0.591152191162109,1.92209410667419,0.0,3.72966551780701,-0.323868244886398,1.0,1.02991676330566,0.0,484.551513671875,0.0,0.332010716199875,1.0,0.569130718708038,-0.30659219622612,0.0775441378355026,0.5,0.0,0.130845993757248,-79.4807891845703,0.0,0.248787298798561,0.0,0.434369832277298,0.0,796.442077636719,7.0,0.0,59.533992767334,1.7940000295639,0.0,0.575655043125153,217.0,0.0486111119389534,-0.87281483411789,0.0,0.100482150912285,-0.0723289847373962,0.0,1.18384337425232,2.0,0.112955518066883,0.0,3.0,0.117851130664349,0.0,0.0,3.0,0.922455847263336,0.0,0.0,1.0,0.0,0.424344956874847,0.32732766866684,0.64339679479599,0.0,1.0,0.0410077385604382,23.3642272949219,0.0,53.93,1.0,0.0,0.0,117.086761474609,177.5283203125,4.0,11.3150005340576,0.0,1.0,0.0,0.0,3.96540641784668,5.8085036277771,0.611441671848297,0.0,0.0,2.35872626304626,0.0,0.0,68.2593994140625,0.0422577112913132,6.0,3.0,0.0,0.0,34.9710578918457,0.0,0.915148198604584,0.0,63.0777
-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%2C1-3H3,11.0,273.637993812561,20.0,2.0,1.0,0.232919707894325,1.8264000415802,11.9943437576294,0.0,1.32594132423401,5.0,16.3718820861678,0.0,1.84209561347961,6.84,0.0,4.0,1.96670854091644,4.49632653061224,3.0,802.0,2.29895520210266,6.0,0.0,5.32192802429199,0.0,3.33573698997498,1469.05004882812,0.0,0.0963601768016815,12.1749000549316,180.523788452148,102.0,1.5,-299.348846435547,3.09111261367798,11.3707265853882,3.64256978034973,6.0,0.5,90.7354125976562,0.0,3.04879641532898,-24.1195945739746,9.0,1.41421353816986,3.0,0.0,-0.386293739080429,0.0,,6.10589981079102,359.555084228516,10.0,0.0,596.222839355469,1.0,0.0,3.0,22.5570411682129,0.0,1.0,0.0,0.0,14.7507123947144,27.0,0.144337564706802,9.3760290145874,4.0,16.3718814849854,0.16666667163372,1.70303225517273,0.247338369488716,8.0,0.0,9.22469139099121,6.84000015258789,0.249296993017197,21.0,6.75450992584229,4.4963264465332,0.19047619047619,0.0,0.0,1.0,0.0,4.782310962677,97.4970779418945,0.139880582690239,0.0,0.0,3.61370658874512,-161.671997070312,26.450553894043,21.0,1.0,0.471968084573746,-13.0264835357666,0.0,29.5671863555908,2.35476040840149,24.4747428894043,1.45804238319397,3.81979632377625,36.1185607910156,1.0,4.62952470779419,7.46054840087891,33.6162338256836,48.4304161071777,0.0,6.47435474395752,3.3366,21.0,30.6650543212891,1432.96850585938,12.9066362380981,0.0,102.0,1642.67883300781,0.0,1.0,2243.39282226562,7.12531471252441,47.3514442443848,0.0,3.01131987571716,2070.63891601562,42.0,2.55999994277954,6.49678754806519,3.0,0.0,1962.33654785156,3.51350402832031,0.260076344013214,0.415706843137741,2.16137981414795,0.0,2.10257887840271,-0.143491640686989,0.800000011920929,1.42522156238556,0.0,491.6484375,1.4622209072113,-0.0145787950605154,1.0,0.809523463249207,0.0407898910343647,0.0896728560328484,0.444444447755814,0.0,-0.0060630259104073,179.031295776367,3.0,0.42760244011879,0.0,0.438266396522522,0.0,895.571716308594,8.0,0.0,46.6766357421875,2.36800003051758,0.0559016987681389,0.3342544734478,305.0,0.0557286292314529,-0.554268777370453,0.0,0.0798094049096107,-0.0446593947708607,0.0,2.32824087142944,2.0,0.127043545246124,0.288675129413605,3.0,0.636082768440247,1.0,1.0,4.0,0.910327136516571,0.0,0.16666667163372,4.0,0.0,0.665745496749878,0.209585785865784,1.10395514965057,0.0,1.0,0.0417662002146244,40.3000259399414,0.0,50.94,1.0,1.0,0.0,194.188095092773,322.007354736328,4.0,12.1825819015503,0.0,0.0,0.0,0.0,6.50133085250854,10.6328945159912,1.86937499046326,0.0,1.47584855556488,1.93359875679016,0.288675129413605,0.0,87.1532974243164,0.236668154597282,7.0,2.0,0.0,0.0645497217774391,34.9688529968262,1.0,0.869398713111877,1.0,81.1028
-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%29,6.0,178.125995635986,14.0,0.0,3.0,0.282865166664124,2.53099989891052,11.8900003433228,0.0,1.3543164730072,0.0,12.0714285714286,0.0,0.984261572360992,5.18559556786704,0.0,2.0,1.09240770339966,3.27272727272727,3.0,304.0,1.30468988418579,6.0,0.0,4.80735492706299,0.0,6.40596103668213,659.030029296875,0.0,0.283324867486954,9.70981693267822,117.916206359863,66.0,1.17598414421082,-135.655029296875,9.1109733581543,9.16135025024414,2.52730369567871,6.0,0.0,56.7812156677246,0.0,6.95548009872437,-22.312370300293,7.0,0.0,0.0,0.0,-0.325478762388229,0.0,41.8199996948242,4.76409721374512,356.028656005859,10.0,0.0,409.588104248047,0.0,0.0,4.0,18.4074745178223,0.0,0.0,0.0,0.0,10.7151784896851,19.0,0.0,6.54091262817383,2.0,12.0714282989502,0.0555555559694767,1.06913506984711,0.381398290395737,5.0,0.0,5.92217874526978,5.18559551239014,0.205950379371643,14.0,4.52245235443115,3.27272725105286,0.142857142857143,0.0,0.0,0.0,0.0,3.13601088523865,55.8857765197754,0.11010866612196,0.0,0.0,2.29663586616516,-64.2929992675781,19.634105682373,14.0,0.0,0.347314417362213,-10.5748329162598,0.0,15.9089260101318,1.4146283864975,15.3286466598511,0.544369041919708,2.35258316993713,21.5455856323242,0.0,3.14557766914368,4.93737459182739,21.1587371826172,99.7433624267578,0.0,4.39773416519165,2.5344,14.0,16.9928302764893,754.083374023438,8.95737648010254,0.0,66.0,836.395935058594,0.0,0.0,1108.66821289062,4.45737600326538,32.0658950805664,0.0,3.70330786705017,1050.65808105469,29.0,2.33999991416931,3.31319856643677,1.0,0.0,751.185119628906,2.15657901763916,0.281643688678741,0.520217061042786,1.25079143047333,0.0,4.61053943634033,-0.262195020914078,0.75,0.765044212341309,0.5,374.201477050781,0.0,0.203986078500748,1.0,0.35068091750145,-0.0866204723715782,0.210453525185585,0.428571432828903,0.0,-0.00804044865071774,238.112442016602,0.0,0.106692261993885,0.0,0.486785024404526,0.0,545.2431640625,6.0,0.0,40.7198448181152,2.32599997520447,0.0,0.248797312378883,155.0,0.020833333954215,-0.286225348711014,0.0,0.0710051730275154,-0.0470779910683632,0.0,1.1721693277359,4.0,0.246237322688103,0.0,3.0,0.232307806611061,0.0,1.0,3.0,0.789546489715576,0.0,0.0,2.0,1.0,0.751202702522278,0.131369784474373,0.864210486412048,0.0,1.0,0.0388388521969318,27.5226745605469,0.0,41.82,1.0,0.0,0.0,168.737945556641,194.122177124023,2.0,8.72412776947021,0.0,1.0,0.0,0.0,0.5,5.33041000366211,0.5357546210289,0.0,0.0,0.789870858192444,0.0,0.0,58.3736991882324,0.101631566882133,3.0,0.0,0.0,0.0,15.9959211349487,1.0,0.888858377933502,0.0,57.2688
-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%2C1-2H3,18.0,397.731989860535,30.0,0.0,2.0,0.151633962988853,3.35470008850098,11.8500003814697,2.0,1.44255018234253,4.0,24.638671875,1.0,1.71170926094055,12.2963764196863,1.0,3.0,2.17175650596619,7.25925925925926,2.0,2659.0,2.24169683456421,18.0,0.0,5.90689039230347,1.0,11.2540121078491,2046.05004882812,1.0,0.270966678857803,18.8981494903564,306.082214355469,150.0,0.5,-625.507080078125,2.0166757106781,10.9797325134277,3.71375250816345,18.0,0.0,209.079116821289,0.0,4.50565052032471,-43.7082748413086,16.0,0.0,0.0,0.0,-0.310033977031708,0.0,59.3199996948242,4.59888172149658,407.251037597656,13.0,0.200000002980232,832.254821777344,1.0,0.0,2.0,21.9541339874268,0.0,0.0,0.0,0.0,21.5098609924316,45.0,0.0,14.4735651016235,8.0,24.638671875,0.268728733062744,1.54374063014984,0.283165603876114,10.0,0.0,12.7550821304321,12.2963762283325,0.310652732849121,32.0,10.1120710372925,7.25925922393799,0.25,,0.0,1.0,0.0,8.53294658660889,218.338623046875,0.0816873982548714,0.0,0.0,6.44185304641724,-446.195007324219,29.9205532073975,32.0,0.0,0.452637612819672,-31.1785659790039,0.0,40.3961486816406,3.89177227020264,35.7783813476562,3.02065110206604,3.93352317810059,50.5008659362793,3.0,6.58551979064941,12.0031032562256,53.2761383056641,110.226661682129,0.0,8.28720951080322,6.67998,32.0,52.4316711425781,1948.3681640625,17.54345703125,0.0,150.0,2230.51098632812,0.0,0.0,2973.07421875,10.0389051437378,64.3554458618164,0.0,5.35130596160889,3051.01879882812,52.0,3.66000008583069,7.64330530166626,0.0,0.0,2863.61865234375,4.89270734786987,0.534061372280121,0.561352550983429,3.31338143348694,0.0,9.47431087493896,-0.245716109871864,1.0,2.07508087158203,0.534522473812103,603.106567382812,0.0,-0.0447267293930054,1.0,1.06729102134705,0.105105876922607,0.154523372650146,0.5,0.0,-0.152193948626518,101.168815612793,2.0,0.698325932025909,0.0,0.428559958934784,0.0,1457.76196289062,15.0,0.0,65.6624069213867,3.33999991416931,0.0,0.429087281227112,768.0,0.087630569934845,-0.876879155635834,,0.088006854057312,-0.0612732879817486,0.0,1.87707018852234,5.0,0.132530823349953,0.0,4.0,0.328567415475845,0.0,0.0,4.0,0.845476627349854,0.0,0.0,8.0,2.0,0.570912718772888,0.226360261440277,1.16671252250671,0.0,0.0,0.0307768266648054,91.0229873657227,0.0,59.32,0.0,0.0,0.0,290.505706787109,593.675048828125,13.0,15.6606140136719,0.0,0.0,0.0,0.0,17.0665702819824,26.4306735992432,1.041219830513,0.0,0.0,0.22506745159626,0.0,0.0,129.120407104492,0.144641861319542,16.0,0.0,1.0,0.0,34.9688529968262,0.0,0.678967833518982,1.0,116.435
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,138.445998191833,7.0,2.0,0.0,0.300515115261078,-0.504700005054474,11.998706817627,0.0,1.59572112560272,2.0,7.0,0.0,0.189651370048523,2.34375,0.0,3.0,0.242444276809692,6.0,2.0,46.0,0.0310684889554977,0.0,0.0,3.80735492706299,0.0,0.254722088575363,102.050003051758,1.0,0.313268184661865,4.68339729309082,167.252227783203,28.0,0.0,-178.895401000977,6.75252199172974,6.18443965911865,0.0,0.0,0.0,12.9987411499023,0.0,0.0,-39.763729095459,4.0,0.0,0.0,0.0,-0.322435289621353,0.0,67.3399963378906,2.69861841201782,218.124313354492,4.0,0.0,233.30891418457,1.0,0.0,0.0,28.8942642211914,0.0,0.0,0.0,0.0,5.91421365737915,4.0,0.0,3.06066012382507,2.0,7.0,0.0,0.847856223583221,0.202718585729599,7.0,0.0,3.31066012382507,2.34375,0.0,6.0,1.0,6.0,0.333333333333333,0.0,0.0,1.0,0.0,0.75,64.4550857543945,0.181034445762634,0.0,1.0,0.0,-68.9420928955078,15.4172420501709,6.0,0.0,0.584457159042358,-15.3240079879761,0.0,22.6865749359131,0.0,16.836332321167,0.0,0.75,14.8502597808838,0.0,1.0,2.88612937927246,11.6083335876465,181.745391845703,0.0,0.25,1.2793,6.0,11.7959566116333,142.643493652344,4.52193832397461,0.0,28.0,135.089889526367,0.0,0.0,132.577819824219,2.65066123008728,15.7367582321167,2.0,0.949411630630493,78.4991912841797,13.0,1.12999999523163,1.90004992485046,2.0,0.0,42.5492057800293,0.817658960819244,0.31146028637886,0.543027102947235,0.495680689811707,1.5,0.0,-0.142596647143364,1.0,0.0,0.0,203.631164550781,0.0,0.0410176515579224,0.0,0.0,-0.136529713869095,0.47160467505455,0.5,0.0,0.0823785588145256,50.8720893859863,0.0,0.0,0.0,0.468236863613129,0.0,412.204315185547,3.0,0.0,68.6579895019531,-0.551999986171722,0.0,0.433996915817261,38.0,0.0,-0.464209347963333,0.0,0.0,-0.10318149626255,0.0,1.56066012382507,0.0,0.292862862348557,0.353553384542465,1.0,0.0,0.0,0.0,3.0,0.528395295143127,0.0,0.0,2.0,0.0,0.566003084182739,0.212185218930244,0.605405032634735,0.0,0.0,0.0749767050147057,5.992112159729,0.0,73.0,2.0,0.0,0.0,84.0599975585938,89.9117813110352,0.0,11.1351718902588,0.0,0.0,0.0,0.0,1.0,0.0,0.323007196187973,0.0,0.0,9.13146018981934,0.0387492142617702,0.0,24.5312995910645,0.0,0.0,0.0,0.0,0.0,34.9693794250488,2.0,0.597514271736145,0.0,24.5665
-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%2C1-3H3,6.0,303.305000305176,18.0,3.0,0.0,0.285534173250198,2.68889999389648,11.9984521865845,0.0,1.34794414043427,3.0,16.0555555555556,0.0,3.61812400817871,8.22684310018904,0.0,1.0,5.33788919448853,5.68047337278106,4.0,666.0,5.1699104309082,6.0,0.0,5.16992521286011,0.0,7.23018312454224,1063.06005859375,0.0,0.223501697182655,18.9272975921631,165.939895629883,82.0,0.327308803796768,-186.766464233398,0.243950679898262,12.3536376953125,4.34633207321167,6.0,0.0,163.565368652344,0.0,1.13695240020752,-13.4874935150146,11.0,0.0,0.0,1.0,-0.321443617343903,0.0,110.959999084473,5.32711791992188,440.539978027344,10.0,0.5,495.830688476562,0.0,0.0,3.0,15.2325057983398,0.0,0.0,0.0,0.0,13.4328746795654,23.0,0.0,8.63147068023682,8.0,16.0555553436279,0.0833333358168602,1.9544585943222,0.138980656862259,10.0,0.0,7.16333723068237,8.22684288024902,0.117851130664349,18.0,5.31258821487427,5.68047332763672,0.444444444444444,0.0,0.0,0.0,0.0,4.07701110839844,100.639205932617,0.103261366486549,0.0,1.0,2.94942378997803,-113.27010345459,33.2229347229004,18.0,0.0,0.368320018053055,-8.17989349365234,0.0,43.5826110839844,1.71968936920166,40.3139381408691,1.14501130580902,2.23138046264648,50.8699684143066,0.0,3.50030946731567,14.3423099517822,44.6661911010742,8.71310043334961,0.0,3.84435725212097,5.8421,18.0,42.0873527526855,1331.44104003906,14.2630929946899,0.0,82.0,1455.31396484375,0.0,0.0,1818.92041015625,11.3133029937744,47.7230682373047,0.0,2.63052797317505,1769.24841308594,37.0,2.11999988555908,10.6986331939697,0.0,0.0,1576.5751953125,8.20161628723145,0.288092643022537,0.538793563842773,6.32731533050537,0.0,0.333333343267441,-0.224306300282478,0.833333313465118,4.08583784103394,0.0,597.766784667969,0.0,0.170600742101669,0.0,1.85509049892426,-0.111669637262821,0.0143666779622436,0.454545468091965,0.0,-0.0166504085063934,274.600067138672,1.0,1.38113188743591,0.0,0.440830588340759,0.0,682.59716796875,10.0,0.0,28.7199993133545,4.86399984359741,0.0,0.273611545562744,293.0,0.0277777779847383,-0.307951629161835,0.0,0.0453609228134155,-0.0222389809787273,0.0,1.33502495288849,2.0,0.198510691523552,0.176776692271233,5.0,0.0,0.0,0.0,5.0,0.985633313655853,0.0,0.0,8.0,2.0,0.726388454437256,0.318318486213684,0.817555069923401,0.0,0.0,0.0251162592321634,70.9005584716797,0.0,110.96,0.0,0.0,2.0,267.178619384766,300.711334228516,4.0,9.23820781707764,0.0,0.0,0.0,0.0,5.62605857849121,5.48213529586792,2.46305584907532,0.0,0.0,0.174969911575317,0.335410207509995,0.0,92.0572967529297,0.0,6.0,0.0,0.0,0.0,31.9743137359619,0.0,0.802345514297485,1.0,87.737
-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%29,0.0,161.008997917175,10.0,2.0,0.0,0.185113176703453,-1.36829996109009,11.9989995956421,0.0,1.28321325778961,2.0,10.0,0.0,0.166378632187843,4.0,1.0,6.0,0.137022063136101,9.14285714285714,1.0,139.0,0.0764297321438789,0.0,0.0,4.32192802429199,0.0,1.8722448348999,199.070007324219,2.0,0.34332063794136,7.50278949737549,184.572250366211,42.0,0.0,-329.674774169922,6.62666940689087,6.15963506698608,0.0,0.0,0.0,22.4708938598633,0.0,0.0,-53.6598701477051,6.0,0.0,0.0,0.0,-0.338923841714859,0.0,116.669998168945,2.67278838157654,191.349319458008,4.0,0.0,341.779663085938,0.0,0.0,0.0,29.4830265045166,0.0,0.0,0.0,0.0,8.19867038726807,7.0,0.0,4.41650199890137,4.0,10.0,0.0,0.55806690454483,0.166634261608124,10.0,0.0,4.84673547744751,4.0,0.0,9.0,1.70825111865997,9.14285755157471,0.444444444444444,0.0,0.0,0.0,0.0,1.04064047336578,69.3846893310547,0.0743812546133995,0.0,1.0,0.510310351848602,-123.931854248047,18.8016567230225,9.0,0.0,0.302507311105728,-20.1719017028809,0.0,19.8827476501465,0.61237245798111,18.8811492919922,0.0,1.03867518901825,18.9319267272949,0.0,0.984454214572906,5.69450092315674,11.3461694717407,286.929748535156,0.0,0.585025012493134,-2.6887,9.0,9.23929977416992,209.307205200195,5.24350690841675,0.0,42.0,211.195068359375,0.0,0.0,228.426651000977,2.83726859092712,19.3543434143066,3.0,1.25022184848785,156.099716186523,18.0,1.01999998092651,2.0553297996521,4.0,0.0,121.159225463867,0.753125965595245,0.56227970123291,0.553133547306061,0.4094018638134,2.58640933036804,0.0,-0.267307162284851,1.0,0.181055873632431,0.0,88.991828918457,0.0,-0.163007602095604,1.0,0.0934911370277405,0.321017652750015,0.763270199298859,0.5,0.0,-0.0554516762495041,6.77707004547119,0.0,0.0,0.0,0.427572399377823,0.0,671.454467773438,5.0,0.0,83.1428985595703,-2.67899990081787,0.0,0.490986049175262,87.0,0.0,-0.876977503299713,0.0,0.0,-0.142742201685905,0.0,1.96890842914581,0.0,0.181984648108482,0.353553384542465,2.0,0.0,0.0,0.0,5.0,0.236729770898819,1.0,0.0,4.0,0.0,0.509013950824738,0.319238364696503,0.909178137779236,0.0,1.0,0.0784286633133888,10.9950094223022,0.0,129.74,3.0,0.0,0.0,71.9323348999023,128.482345581055,0.0,11.0833053588867,0.0,0.0,0.0,0.0,0.5,1.15470051765442,0.387556940317154,0.0,0.0,0.360908210277557,0.0387492142617702,0.0,30.781099319458,0.0,0.0,1.0,0.0,0.0,30.9745693206787,3.0,0.726770997047424,0.0,28.4664
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,6.0,152.107995986938,12.0,0.0,1.0,0.362886160612106,1.63779997825623,11.9962491989136,0.0,1.27138793468475,3.0,10.0833333333333,0.0,1.32165634632111,3.39506172839506,0.0,0.0,1.55267477035522,2.49307479224377,3.0,183.0,1.56887185573578,6.0,0.0,4.58496236801147,0.0,2.68238878250122,544.02001953125,0.0,0.102106049656868,7.95612716674805,112.326835632324,60.0,1.5,-111.553230285645,12.4841794967651,9.7400484085083,2.29892826080322,6.0,0.0,34.0361976623535,0.0,3.12012577056885,-24.7066879272461,5.0,0.0,3.0,0.0,-0.386317282915115,2.0,40.4599990844727,5.01655626296997,272.702606201172,8.0,0.0,270.824462890625,0.0,0.0,3.0,17.5597343444824,0.0,1.0,0.0,0.0,9.35337162017822,16.0,0.0,5.40970230102539,1.0,10.0833330154419,0.0680413842201233,0.801109731197357,0.295664697885513,4.0,0.0,5.86802673339844,3.3950617313385,0.170103460550308,12.0,3.57036972045898,2.49307489395142,0.0833333333333333,0.0,0.0,0.0,0.0,2.73935198783875,43.249137878418,0.100690916180611,0.0,0.0,2.07811546325684,-42.9512786865234,15.3048982620239,12.0,0.0,0.271440714597702,-9.51280212402344,0.0,13.5489377975464,0.709433674812317,12.6641836166382,0.382482409477234,2.55712699890137,19.3283672332764,0.0,3.83925700187683,4.80267143249512,17.6604595184326,106.15943145752,0.0,5.20578670501709,2.3953,12.0,14.9925518035889,678.994995117188,7.62647819519043,0.0,60.0,764.336791992188,0.0,0.0,1050.95739746094,3.93524742126465,28.5391025543213,0.0,2.35234570503235,893.610046386719,26.0,2.33999991416931,3.95145201683044,2.0,0.0,614.150024414062,1.78814971446991,0.108915656805038,0.525622189044952,1.12474882602692,0.200000002980232,1.65096366405487,-0.0361627265810966,0.666666686534882,0.644570469856262,0.0,278.870025634766,1.65096366405487,-0.00136778992600739,0.0,0.211075142025948,0.0017636037664488,0.275717705488205,0.400000005960464,0.0,-0.0529336780309677,160.375778198242,0.0,0.105498775839806,0.0,0.474325031042099,0.0,382.377716064453,4.0,0.0,42.2664222717285,2.21499991416931,0.0,0.291735708713531,98.0,0.0240562614053488,-0.289726495742798,0.0,0.0335447043180466,-0.0641683042049408,0.0,2.00825381278992,3.0,0.219309434294701,0.288675129413605,2.0,0.436886727809906,0.0,0.0,2.0,0.724282324314117,0.0,0.117851130664349,1.0,0.0,0.708264291286469,0.202733293175697,0.703386425971985,0.0,2.0,0.0456062108278275,17.0294971466064,0.0,40.46,2.0,1.0,0.0,104.99853515625,104.275398254395,3.0,6.76101493835449,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,1.46125411987305,0.0,1.04004192352295,4.63810443878174,0.25,0.0,52.0735015869141,0.23514024913311,5.0,0.0,0.0,0.0721687823534012,15.9982604980469,2.0,0.744211971759796,0.0,48.4716
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,6.0,146.084997177124,11.0,0.0,0.0,0.317841172218323,-1.54639995098114,11.9989995956421,0.0,1.40123343467712,0.0,9.09090909090909,0.0,0.43682649731636,3.6,0.0,2.0,0.44450169801712,2.21453287197232,0.0,148.0,0.444592177867889,6.0,0.0,4.45943164825439,0.0,2.391352891922,214.050003051758,2.0,0.178614720702171,6.8544397354126,162.455413818359,52.0,0.0,-154.552871704102,7.04897975921631,8.16389083862305,0.0,6.0,0.0,17.8424644470215,2.0,0.0,-24.2539844512939,5.0,0.0,0.0,0.0,-0.323234558105469,0.0,86.1800003051758,3.67611265182495,177.962127685547,11.0,0.0,169.305267333984,0.0,0.0,0.0,16.789306640625,0.0,0.0,0.0,0.0,8.43072128295898,14.0,0.0,5.10906076431274,1.0,9.09090900421143,0.0680413842201233,0.0152308261021972,0.354972332715988,2.0,0.0,4.80337953567505,3.59999990463257,0.175366476178169,11.0,3.37654876708984,2.21453285217285,0.0909090909090909,0.0,1.0,0.0,0.0,2.50549149513245,55.3026733398438,0.00222203810699284,0.0,0.0,1.89818668365479,-52.6125068664551,7.58844900131226,11.0,0.0,0.359319895505905,-8.25648212432861,0.0,13.6289024353027,0.653482377529144,12.6054878234863,0.307529658079147,1.85140001773834,17.4357643127441,0.0,2.5294976234436,4.40607213973999,16.6854667663574,41.7046432495117,0.0,3.35758996009827,1.2824,11.0,13.2938442230225,481.759552001953,5.65046167373657,0.200000002980232,52.0,535.915954589844,0.0,0.0,692.737670898438,2.90413928031921,20.1315517425537,0.0,2.43313646316528,587.988159179688,18.0,1.57000005245209,2.07536292076111,2.0,0.577350258827209,319.478485107422,1.25118947029114,0.0961242616176605,0.545059025287628,0.718813240528107,0.5,1.65096366405487,0.00465727504342794,0.666666686534882,0.427555739879608,0.0,298.712890625,0.0,-0.0179443098604679,0.0,0.120613142848015,-0.0474402830004692,0.122510261833668,0.400000005960464,0.0,-0.0189049802720547,15.5067129135132,0.0,0.0325636155903339,1.0,0.496854513883591,0.0,323.858123779297,4.0,0.0,41.0432891845703,1.48099994659424,0.0,0.477223992347717,89.0,0.0240562614053488,-0.454009711742401,0.0,0.0385360643267632,-0.0712477490305901,0.0,0.993793487548828,3.0,0.152903541922569,0.0,4.0,0.232307806611061,0.0,0.0,2.0,0.877489745616913,0.0,0.0,1.0,0.0,0.522776007652283,0.23210421204567,0.497345894575119,0.0,2.0,0.0493197441101074,10.8247423171997,0.0,97.86,0.0,0.0,0.0,60.581428527832,57.6344833374023,3.0,5.71537399291992,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,0.281375914812088,0.0,0.0,1.00019085407257,0.0,0.0,11.3299999237061,0.0322748608887196,6.0,0.0,0.0,0.0,16.0168724060059,0.0,0.524660468101501,0.0,44.0888
-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,12.0,295.101994514465,18.0,0.0,0.0,0.198216676712036,2.25780010223389,11.8500003814697,0.0,1.43568933010101,0.0,14.409972299169,0.0,1.26994800567627,5.96982167352538,0.0,2.0,1.31172931194305,3.99583766909469,0.0,638.0,1.46287882328033,12.0,0.0,5.16992521286011,0.0,5.09766101837158,423.059997558594,2.0,0.302104383707047,11.5116291046143,354.481292724609,92.0,0.0,-408.118988037109,3.31360673904419,11.3192415237427,0.0,12.0,0.0,64.883415222168,0.0,0.0,-41.5990943908691,11.0,0.0,0.0,0.0,-0.228324994444847,0.0,51.75,6.08481884002686,233.454925537109,16.0,0.0,268.779724121094,2.0,0.0,0.0,24.4437103271484,0.0,0.0,0.0,0.0,13.1733617782593,25.0,0.0,8.47116374969482,3.0,14.4099721908569,0.16666667163372,1.15892314910889,0.209701865911484,4.0,0.0,8.27539825439453,5.96982145309448,0.267258912324905,19.0,6.07122993469238,3.99583768844604,0.157894736842105,0.0,0.0,2.0,0.0,4.48547697067261,208.412399291992,0.100674122571945,0.0,0.0,3.60697960853577,-239.947937011719,17.9776554107666,19.0,0.0,0.435980200767517,-24.457612991333,0.0,41.8766670227051,2.21104073524475,32.5745506286621,1.22949576377869,3.22751998901367,43.8001708984375,0.0,4.29651832580566,7.93869543075562,42.8070106506348,55.421516418457,0.0,5.41310501098633,4.8419,19.0,32.5658416748047,1345.64794921875,10.9784440994263,0.0,92.0,1528.02380371094,0.0,0.0,2084.94384765625,6.47629547119141,36.1203422546387,0.0,2.4140100479126,1904.14294433594,26.0,2.11999988555908,5.18718290328979,0.0,0.0,1502.93249511719,3.33471846580505,0.29605770111084,0.558157742023468,2.04089665412903,0.5,1.32180213928223,-0.182741895318031,0.833333313465118,1.48363316059113,1.0,532.514709472656,0.0,0.0960194766521454,0.0,0.844115853309631,-0.0200872048735619,0.0942644998431206,0.454545468091965,0.0,-0.0446663424372673,-121.026374816895,0.0,0.369522958993912,0.0,0.441551387310028,0.0,676.898742675781,10.0,0.0,66.0428009033203,1.17200005054474,0.0,0.602924764156342,310.0,0.0555555559694767,-0.694155216217041,0.0,0.0984206944704056,-0.0707544311881065,0.0,1.97628879547119,4.0,0.262347221374512,0.20412415266037,3.0,0.348461717367172,0.0,0.0,3.0,0.905735492706299,0.0,0.102062076330185,3.0,1.0,0.397075265645981,0.267218023538589,0.457157969474792,0.0,0.0,0.0415754429996014,31.1620807647705,1.0,51.75,0.0,0.0,0.0,137.256607055664,158.025344848633,8.0,14.3713426589966,0.0,0.0,2.0,0.0,7.8177809715271,11.1876850128174,0.8663010597229,0.0,0.0,10.1539974212646,0.0294996798038483,0.0,79.9912033081055,0.0722591653466225,12.0,0.0,0.0,0.00983322691172361,34.969856262207,0.0,0.691694736480713,0.0,70.762
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,6.0,72.0659980773926,6.0,0.0,0.0,,,11.8500003814697,0.0,,0.0,4.16666666666667,0.0,0.0,2.22222222222222,0.0,0.0,0.0,1.33333333333333,0.0,125999996928.0,0.0,18.0,0.0,5.24792766571045,0.0,,1258.01000976562,0.0,12.2837724685669,,,24.0,0.0,,,6.39361190795898,0.0,18.0,0.0,,0.0,0.0,,3.0,0.0,0.0,0.0,-0.181186482310295,0.0,0.0,1.54799616336823,,6.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,12.7279224395752,9.0,0.0,9.0,0.0,19.0,0.375,,,0.0,0.0,6.3639612197876,16.0555553436279,0.0,6.0,4.5,14.222222328186,0.0,0.0,0.0,0.0,0.0,3.1819806098938,,,0.0,0.0,2.25,,47.8105545043945,18.0,0.0,,,0.0,115.686866760254,0.0,18.0,0.0,0.0,18.0,0.0,0.0,,9.0,,0.0,0.0,1.6866,6.0,0.0,704.031494140625,10.3923044204712,0.0,72.0,701.635192871094,0.0,0.0,701.635192871094,6.0,55.3830337524414,0.0,,350.817596435547,43.0,3.32999992370605,3.46410155296326,0.0,0.0,0.0,2.0,0.0,,1.15470051765442,0.0,0.0,0.0,999.0009765625,0.666666686534882,0.0,,0.0,0.0,0.0,0.0,0.0,,0.999000012874603,0.0,0.0,,0.0,0.0,0.0,,0.0,,2.0,0.0,,12.1859998703003,0.0,,1640261632.0,0.111111111938953,,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,,1.0,0.0,,,0.0,0.0,0.0,0.0,0.0,,,18.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,119.902191162109,0.0,,18.0,26.442
-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%2C1-4H3,6.0,248.195993423462,20.0,4.0,2.0,0.287156075239182,2.51659989356995,11.8900003433228,3.0,1.32899415493011,0.0,14.9173553719008,0.0,3.44332981109619,5.32525951557093,0.0,2.0,4.40237998962402,2.60302457466919,5.0,819.0,5.40420722961426,6.0,0.0,5.32192802429199,0.0,6.33327579498291,1924.02001953125,0.0,0.0939314141869545,13.9339370727539,107.551239013672,112.0,1.08657336235046,-138.485748291016,1.37388372421265,10.4178600311279,6.39328908920288,6.0,0.0,106.323921203613,0.0,4.39169979095459,-9.7840929031372,10.0,0.0,2.59878993034363,0.0,-0.369983077049255,0.0,,6.38370943069458,455.590637207031,6.0,0.333333343267441,586.630249023438,0.0,0.5,4.0,16.8489589691162,0.0,2.0,0.0,0.0,14.3804693222046,31.0,0.160557135939598,9.45174312591553,4.0,14.9173555374146,0.654243350028992,1.67489147186279,0.205061197280884,2.0,0.0,9.34809875488281,5.32525968551636,1.39050257205963,22.0,7.98821353912354,2.60302448272705,0.181818181818182,0.0,0.0,0.0,0.0,6.19156312942505,60.5666046142578,0.12020231038332,0.0,0.0,5.05755996704102,-77.9871215820312,32.2553825378418,22.0,0.0,0.440552324056625,-5.50983190536499,0.0,21.5489387512207,3.20818495750427,23.3283672332764,1.68083155155182,5.3557710647583,36.988826751709,2.0,7.63768339157104,9.40173625946045,34.0991134643555,13.2996301651001,0.0,10.0710296630859,4.2478,22.0,23.9925518035889,1370.97106933594,13.1090250015259,0.0,112.0,1636.99304199219,0.0,2.0,2461.25610351562,7.8144884109497,50.6206169128418,0.0,2.85730981826782,2071.79272460938,46.0,3.22000002861023,7.06445741653442,0.0,0.0,1477.51232910156,5.44647932052612,0.332660377025604,0.495507001876831,3.76619219779968,0.0,1.77103018760681,-0.140425428748131,1.0,2.85960912704468,0.0,549.842224121094,2.87443280220032,-0.1067750826478,0.0,1.70617842674255,0.132175609469414,0.0236168373376131,0.5,0.0,-0.0631379187107086,348.039398193359,2.0,0.676883399486542,0.0,0.392934888601303,0.0,725.116027832031,9.0,0.0,26.6330509185791,3.56800007820129,0.0926977023482323,0.190984264016151,345.0,0.366508632898331,-0.245916277170181,0.0,0.747251510620117,-0.0173741169273853,0.0,2.24775695800781,2.0,0.0722443535923958,0.246399641036987,2.0,0.827156782150269,0.0,0.0,2.0,0.97638314962387,0.0,0.174230858683586,4.0,2.0,0.80901575088501,0.256052374839783,1.04170954227448,0.0,0.0,0.0299195647239685,47.3962440490723,0.0,18.46,0.0,0.0,0.0,256.562164306641,330.356048583984,4.0,9.48835468292236,0.0,0.0,0.0,0.0,7.78182458877563,10.0454368591309,1.58112061023712,0.0,4.73958206176758,0.0,0.142258897423744,0.0,83.3276977539062,0.486932307481766,4.0,0.0,0.0,0.082981824874878,15.9959239959717,0.0,0.827644348144531,4.0,80.666
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,228.348003387451,12.0,0.0,0.0,0.389582335948944,3.15580010414124,11.9935512542725,0.0,1.53813099861145,0.0,12.0,0.0,2.79835605621338,5.61224489795918,0.0,2.0,2.04103374481201,5.32544378698225,0.0,226.0,1.99655795097351,0.0,0.0,4.58496236801147,0.0,9.95907402038574,397.059997558594,0.0,0.108664907515049,13.8427619934082,198.35920715332,50.0,1.30139529705048,-136.583480834961,0.757293701171875,13.5535764694214,0.0,0.0,0.0,51.2645263671875,0.0,2.52982211112976,-5.99849033355713,7.0,0.0,0.0,2.0,-0.308454602956772,0.0,121.26000213623,7.18313646316528,249.208999633789,3.0,0.0,171.596939086914,0.0,0.0,4.0,10.5666904449463,0.0,0.0,0.0,0.0,9.723614692688,13.0,0.0,5.44726467132568,5.0,12.0,0.0,0.538020610809326,0.122435197234154,12.0,0.0,5.01995182037354,5.61224508285522,0.0,11.0,3.35349273681641,5.32544374465942,0.454545454545455,0.0,0.0,0.0,0.0,1.19245004653931,88.7792739868164,0.0388665646314621,0.0,0.0,0.799572467803955,-61.130428314209,21.6384830474854,11.0,2.0,0.353576809167862,-2.68473362922668,0.0,37.2309875488281,0.607122421264648,24.8040046691895,0.222222223877907,2.41421365737915,38.0489349365234,0.0,1.19245004653931,11.6099004745483,42.8407173156738,3.71100640296936,0.0,1.2142448425293,2.0608,11.0,18.3510818481445,1310.77294921875,10.4639129638672,0.0,50.0,1365.89172363281,0.0,0.0,1562.30541992188,5.64440631866455,32.361515045166,0.0,1.69484126567841,1346.36462402344,24.0,1.46000003814697,5.23244476318359,0.0,0.0,912.896911621094,4.20304012298584,0.177577093243599,0.677674531936646,1.94427692890167,0.0,0.333333343267441,-0.155359894037247,0.75,1.28772461414337,0.0,443.857208251953,0.0,0.0841490626335144,2.0,0.840137720108032,0.00510031124576926,0.00829148758202791,0.428571432828903,0.0,-0.070487879216671,50.8497848510742,0.0,0.224719107151031,0.0,0.50687962770462,0.0,308.180419921875,6.0,0.0,16.5651817321777,1.54799997806549,0.0,0.443193256855011,122.0,0.0,-0.305167973041534,0.0,0.0,-0.0134024051949382,0.0,1.13807117938995,0.0,0.156112372875214,0.0,6.0,0.471404522657394,0.0,0.0,6.0,0.991708517074585,0.0,0.0,5.0,0.0,0.556806743144989,0.379023671150208,0.383398413658142,0.0,0.0,0.0236091185361147,26.8351650238037,0.0,121.26,0.0,0.0,2.0,111.538024902344,76.8013381958008,0.0,4.72931480407715,0.0,0.0,0.0,0.0,0.0,0.0,1.02779829502106,0.200000002980232,0.0,0.942628502845764,0.0,0.0,69.2407989501953,0.580584764480591,0.0,0.0,0.0,0.0,31.9750728607178,0.0,0.642698407173157,0.0,67.752
-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%29,6.0,204.143995285034,16.0,0.0,2.0,0.24507962167263,1.8555999994278,11.99338722229,0.0,1.14833438396454,0.0,14.0625,0.0,1.09283721446991,6.07438016528926,0.0,3.0,1.8691246509552,3.76923076923077,2.0,450.0,1.56872057914734,6.0,0.0,5.0,0.0,3.44325137138367,916.039978027344,0.0,0.28332108259201,13.7143621444702,117.529556274414,76.0,2.03703689575195,-156.056518554688,5.42314100265503,10.0559377670288,2.74640130996704,6.0,0.0,79.752799987793,0.0,7.68199014663696,-16.3017597198486,9.0,0.142857149243355,0.0,0.0,-0.325537025928497,0.0,45.060001373291,4.72218370437622,384.381378173828,11.0,0.0,510.384155273438,0.0,0.0,5.0,21.3946990966797,0.0,0.0,0.0,0.0,12.2925291061401,23.0,0.0,7.4515962600708,3.0,14.0625,0.0555555559694767,1.08421754837036,0.180285260081291,5.0,0.0,6.86248731613159,6.07438039779663,0.182469829916954,16.0,4.92679405212402,3.76923084259033,0.1875,0.0,0.0,0.0,0.0,4.26518583297729,58.989372253418,0.0790570974349976,0.0,0.0,2.198317527771,-78.3264770507812,24.893726348877,16.0,1.0,0.336495161056519,-8.18203163146973,0.0,18.268913269043,1.79931449890137,17.8272018432617,0.863933205604553,2.61187124252319,24.8779563903809,0.0,4.71788215637207,10.1576471328735,25.4913864135742,82.5748596191406,0.0,4.89630651473999,2.292,16.0,24.1590156555176,921.848571777344,10.4045896530151,0.0,76.0,1033.14611816406,0.0,0.0,1394.52294921875,5.07540988922119,36.9262733459473,0.0,2.47249722480774,1395.05151367188,34.0,2.33999991416931,3.90834641456604,1.0,0.0,1136.58337402344,2.31221318244934,0.361986547708511,0.468158632516861,1.83155691623688,0.0,4.38093566894531,-0.314765930175781,0.800000011920929,0.696482062339783,0.5,419.336090087891,0.0,0.221973538398743,1.0,0.450664043426514,-0.104654677212238,0.164520934224129,0.444444447755814,0.0,-0.0337714366614819,266.851837158203,0.0,0.169980317354202,0.0,0.343680530786514,0.0,666.440673828125,8.0,0.0,37.696460723877,2.0460000038147,0.0,0.234164163470268,214.0,0.020833333954215,-0.310924738645554,0.0,0.0594887882471085,-0.0324793867766857,0.0,1.40864825248718,4.0,0.213337615132332,0.0,4.0,0.268245965242386,0.0,1.0,4.0,0.835479080677032,0.0,0.0,3.0,1.0,0.765835821628571,0.305493235588074,1.01688182353973,0.0,1.0,0.0426264852285385,38.8085784912109,0.0,45.06,1.0,0.0,0.0,192.925231933594,256.167388916016,2.0,10.7382335662842,0.0,1.0,0.0,0.0,0.5,5.60977554321289,0.677049815654755,0.0,0.0,1.16739737987518,0.0,0.0,67.7108001708984,0.120451420545578,4.0,0.0,0.0,0.0,15.9959230422974,1.0,0.865017592906952,0.0,66.8588
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,6.0,176.086996078491,13.0,0.0,1.0,0.266094893217087,-1.03629994392395,,0.0,1.2423974275589,0.0,11.0769230769231,0.0,0.551549732685089,4.48148148148148,1.0,3.0,0.561210513114929,2.72108843537415,0.0,246.0,0.494060397148132,6.0,0.0,4.70043992996216,0.0,1.07391774654388,205.059997558594,3.0,,7.81775283813477,205.088973999023,62.0,0.0,-252.526153564453,7.20675468444824,,0.0,6.0,0.0,21.1968421936035,1.0,0.0,-36.2352714538574,7.0,0.0,0.0,0.0,,0.0,97.4599990844727,,177.652221679688,13.0,0.0,218.743270874023,0.0,0.0,0.0,23.584321975708,0.0,0.0,0.0,0.0,10.0080718994141,18.0,0.0,6.01974439620972,2.0,11.0769233703613,0.0680413842201233,0.0139840096235275,0.312082082033157,2.0,0.0,5.70230436325073,4.48148155212402,0.146608799695969,13.0,4.07534074783325,2.72108840942383,0.153846153846154,0.0,1.0,0.0,0.0,3.05712747573853,78.4960021972656,0.00178875052370131,0.0,0.0,1.92928433418274,-96.6521682739258,8.11324214935303,13.0,0.0,0.244323551654816,-13.8687314987183,0.0,16.8178520202637,1.22185516357422,15.1034860610962,0.868330419063568,2.486496925354,21.5420475006104,0.0,3.18600940704346,5.36398839950562,21.4876613616943,135.255874633789,0.0,3.51411080360413,0.0637000000000001,13.0,18.4560260772705,555.133056640625,6.42857313156128,0.0,62.0,628.626892089844,0.0,0.0,830.966979980469,3.29319500923157,21.7287578582764,1.0,2.43978047370911,761.833862304688,19.0,1.57000005245209,2.33381581306458,2.0,0.25,480.485900878906,1.4763765335083,0.273471415042877,0.485608220100403,0.858450591564178,1.30139529705048,3.14734530448914,-0.0995837524533272,0.75,0.466823786497116,0.0,247.485321044922,0.0,0.0233176965266466,1.0,0.211075484752655,-0.0592423751950264,0.353387296199799,0.428571432828903,0.0,0.036413986235857,-27.4367561340332,0.0,0.0781631097197533,1.0,0.51246565580368,0.0,471.269439697266,6.0,0.0,59.8195953369141,1.31900000572205,0.0,0.535842418670654,135.0,0.0240562614053488,-0.659783065319061,0.0,0.0366753078997135,-0.0946730375289917,0.0,1.20511829853058,3.0,0.237287178635597,0.0,4.0,0.398974478244781,0.0,0.0,3.0,0.646612703800201,0.0,0.0,2.0,0.0,0.464157551527023,0.264596879482269,0.571517467498779,0.0,1.0,0.0616195015609264,13.1960821151733,0.0,111.97,1.0,0.0,0.0,67.9948272705078,83.7220611572266,3.0,9.02669143676758,0.0,0.0,0.0,0.0,1.65096366405487,6.83080291748047,0.312949061393738,0.0,0.0,3.43268656730652,0.0,0.0,14.3271999359131,0.0496550165116787,5.0,0.0,0.0,0.0,,1.0,0.731397449970245,0.0,44.6934
-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%2C9H2,11.0,283.072993278503,19.0,5.0,1.0,0.247503951191902,2.0929000377655,11.9985179901123,0.0,1.33144521713257,3.0,15.39,0.0,1.22619640827179,7.69526627218935,1.0,3.0,1.72813856601715,4.5,4.0,721.0,1.8248518705368,6.0,0.0,5.24792766571045,0.0,4.38023042678833,1102.05004882812,0.0,0.12763512134552,11.8938903808594,244.192016601562,92.0,0.0,-362.457489013672,3.11549520492554,10.8680448532104,1.90865612030029,6.0,0.0,94.3229293823242,0.0,0.718608200550079,-32.0228385925293,9.0,0.5,0.0,0.0,-0.367441564798355,0.0,,5.20728969573975,370.904174804688,6.0,0.0,550.538024902344,2.0,0.0,0.0,21.2962379455566,0.0,0.0,0.0,0.0,13.6649255752563,24.0,0.144337564706802,9.20270824432373,6.0,15.3900003433228,0.170103460550308,1.48125576972961,0.410988599061966,6.0,0.0,7.84785556793213,7.69526624679565,0.234292045235634,20.0,6.14264965057373,4.5,0.3,0.0,0.0,2.0,0.0,5.03637409210205,150.201583862305,0.124539203941822,0.0,0.0,3.3944194316864,-222.946228027344,25.0737266540527,20.0,1.0,0.424144059419632,-19.6971263885498,0.0,35.9199523925781,2.46581244468689,25.3985843658447,1.52085471153259,2.16528463363647,35.6617698669434,1.0,3.51384210586548,5.52438163757324,35.6408004760742,27.7262077331543,0.0,4.36996507644653,4.1338,20.0,42.4930610656738,1304.86437988281,12.2526407241821,0.0,92.0,1477.19299316406,0.0,1.0,1940.74572753906,7.06551456451416,44.0042724609375,0.0,4.88825368881226,1833.34228515625,37.0,2.45000004768372,5.35523653030396,1.0,0.0,1696.07177734375,3.65130186080933,0.386661142110825,0.419616103172302,2.66158413887024,0.0,3.14734530448914,-0.240159466862679,0.800000011920929,1.52466058731079,0.0,587.369995117188,0.0,0.0162620153278112,0.0,1.00441408157349,0.082661084830761,0.0450762137770653,0.444444447755814,1.0,-0.103683397173882,126.71216583252,0.0,0.518423974514008,0.0,0.487685054540634,0.0,912.995544433594,8.0,0.0,53.3190765380859,1.74500000476837,0.079056940972805,0.396998107433319,280.0,0.0799579620361328,-0.589269578456879,0.0,0.100718222558498,-0.0520615130662918,0.0,1.03125095367432,3.0,0.0831072181463242,0.0,2.0,0.164266422390938,1.0,0.0,3.0,0.954923808574677,0.0,0.0,6.0,1.0,0.603001892566681,0.0983541458845139,0.895043790340424,0.0,0.0,0.0346226133406162,42.428352355957,0.0,27.05,0.0,0.0,0.0,228.141754150391,338.633850097656,3.0,13.099235534668,0.0,0.0,0.0,0.0,9.37767028808594,11.8114175796509,0.677426218986511,0.0,0.0,1.74657678604126,0.0,0.0,83.6129989624023,0.0786107331514359,6.0,1.0,0.0,0.0,34.970157623291,0.0,0.614713251590729,1.0,77.579
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,59.4749984741211,3.0,0.0,0.0,0.631549954414368,1.00199997425079,11.998706817627,0.0,1.80233669281006,2.0,3.0,0.0,0.0,2.0,2.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,2.58496260643005,0.0,1.00400400161743,19.0100002288818,0.0,0.0834903791546822,2.08433222770691,151.507949829102,6.0,0.0,-33.4741859436035,52.8239517211914,5.86817216873169,1.0,0.0,0.0,3.06072163581848,0.0,0.0,-17.1956043243408,2.0,0.0,0.0,0.0,-0.193793177604675,0.0,0.0,4.77382135391235,172.385375976562,2.0,0.0,38.0868453979492,1.0,0.0,0.0,8.92767333984375,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,3.0,0.0,1.56630075576203e-09,0.341080158948898,3.0,0.0,0.70710676908493,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,49.0724143981934,7.51464002135549e-10,0.0,0.0,0.0,-10.8420648574829,3.69962096214294,2.0,0.0,0.599945545196533,-5.56954145431519,0.0,10.7127532958984,0.0,3.95173740386963,0.0,0.0,2.95173740386963,0.0,0.0,1.37340795993805,0.0,0.0,0.0,0.0,1.3687,2.0,0.0,81.0053176879883,2.41835045814514,0.0,6.0,56.6020469665527,0.0,0.0,23.3460159301758,1.06290197372437,7.70037889480591,0.0,0.710924386978149,0.0,6.0,1.57000005245209,0.462910056114197,0.0,0.0,0.0,0.0,0.0278811901807785,0.634450256824493,0.0,0.0,0.0,-0.0112892696633935,1.0,0.0,0.0,323.893341064453,0.0,-0.00265132472850382,0.0,0.0,0.0,0.0,0.5,1.0,0.0,20.877420425415,0.0,0.0,0.0,0.567940950393677,0.0,71.5610275268555,1.0,0.0,26.1232776641846,1.54900002479553,0.0,0.467771142721176,6.0,0.0,-0.103349409997463,0.0,0.0,-0.0530903302133083,0.0,0.0,0.0,0.369666755199432,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.532228827476501,0.244189888238907,0.117590703070164,0.0,0.0,0.0275636222213507,0.976389229297638,0.0,0.0,0.0,0.0,0.0,55.83447265625,12.3360748291016,0.0,2.89161396026611,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.6474771499634,0.0,0.0,14.7774000167847,0.0,0.0,0.0,0.0,0.0,34.9693794250488,0.0,0.716221928596497,0.0,16.05
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,11.0,166.114995956421,13.0,0.0,2.0,0.197343394160271,-0.0465999990701675,,0.0,1.21470499038696,0.0,9.55102040816327,0.0,0.584611296653748,4.02216066481994,0.0,0.0,0.79638934135437,1.92,0.0,226.0,0.87075275182724,11.0,0.0,4.70043992996216,0.0,0.00217155995778739,285.029998779297,2.0,,7.66845941543579,210.843444824219,66.0,0.0,-135.361373901367,9.40807342529297,,0.0,10.0,0.0,23.3967113494873,0.0,0.0,-18.0559101104736,6.0,0.0,0.0,0.0,,0.0,34.1399993896484,,196.963989257812,13.0,0.0,126.450759887695,0.0,0.0,0.0,12.3206615447998,0.0,0.0,0.0,0.0,9.25914859771729,19.0,0.0,6.2876935005188,1.0,9.55102062225342,0.151374712586403,0.0843323543667793,0.405617743730545,3.0,2.0,5.54716634750366,4.02216053009033,0.24254684150219,14.0,4.48649168014526,1.91999995708466,0.0714285714285714,0.0,1.0,0.0,0.0,3.81595873832703,85.9835205078125,0.0109973009675741,0.0,0.0,3.07484126091003,-55.2013702392578,8.90844917297363,14.0,0.0,0.101440638303757,-7.36333465576172,0.0,14.9089260101318,1.70910620689392,15.2731170654297,1.1527236700058,1.88458144664764,20.7710227966309,0.0,3.02254009246826,4.47366380691528,20.8269233703613,0.0,0.0,4.2090048789978,3.2712,14.0,17.4911079406738,698.903930664062,6.80516195297241,0.0,66.0,813.083618164062,0.0,0.0,1100.84362792969,3.91012239456177,24.9715518951416,0.0,3.11046314239502,1024.65747070312,20.0,2.23000001907349,2.75538396835327,0.0,0.0,652.684997558594,1.96331775188446,0.0570435300469398,0.559134304523468,1.3675183057785,0.5,2.38110160827637,0.000557311635930091,1.0,0.900191307067871,0.0,407.807434082031,0.0,-0.0162229556590319,0.0,0.399133712053299,-0.0115078771486878,0.0,0.5,0.0,-0.00129119679331779,-13.8794584274292,0.0,0.210860431194305,1.0,0.554130077362061,0.0,261.812133789062,5.0,0.0,30.3765716552734,4.55900001525879,0.0,0.517017185688019,130.0,0.0518340393900871,-0.331924736499786,0.0,0.068462461233139,-0.0442755818367004,0.0,0.772165536880493,1.0,0.208939373493195,0.0,2.0,0.259679704904556,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.482982814311981,0.187538728117943,0.310074687004089,0.0,0.0,0.0302119590342045,14.5547533035278,0.0,45.82,0.0,0.0,0.0,80.323371887207,51.5675621032715,7.0,5.02445697784424,0.0,0.0,0.0,0.0,8.73702907562256,10.127366065979,0.257319629192352,0.0,0.0,1.14332985877991,0.0,0.0,2.88579988479614,0.0534484498202801,8.0,0.0,0.0,0.0,,0.0,0.840919554233551,0.0,52.77
-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%29,11.0,212.192997932434,15.0,1.0,0.0,0.256106972694397,0.516099989414215,,0.0,1.50108730792999,0.0,11.484375,0.0,0.419836312532425,5.915,1.0,5.0,0.503469109535217,3.8109640831758,1.0,411.0,0.357917159795761,6.0,0.0,4.90689039230347,0.0,0.266359210014343,415.059997558594,0.0,,11.6707668304443,182.163726806641,72.0,0.0,-238.461563110352,4.44182443618774,,0.0,6.0,2.16745042800903,49.9993095397949,0.0,0.0,-24.3168449401855,9.0,0.0,0.0,0.0,,0.0,,,293.351501464844,14.0,0.0,384.012023925781,0.0,0.0,0.0,25.00710105896,0.0,0.0,0.0,0.0,10.5102252960205,15.0,0.144337564706802,7.34333658218384,3.0,11.484375,0.20412415266037,0.909159719944,0.140429496765137,4.0,0.0,6.23109436035156,5.91499996185303,0.131094351410866,16.0,4.67089414596558,3.81096410751343,0.1875,0.0,0.0,0.0,0.0,3.90320348739624,86.6216278076172,0.0779005959630013,0.0,0.0,2.43085741996765,-113.392105102539,15.4188632965088,16.0,0.0,0.455883741378784,-11.5630302429199,0.0,23.3421745300293,1.33397555351257,21.3062553405762,0.893950521945953,1.14638590812683,28.3607444763184,0.0,1.91570425033569,9.12268733978271,18.7186870574951,80.8330917358398,0.0,1.96180355548859,2.1957,16.0,20.6632518768311,898.305236816406,8.47770118713379,0.0,72.0,993.48828125,0.0,1.0,1223.16967773438,4.9884729385376,29.94313621521,0.0,1.63891994953156,915.996765136719,24.0,1.78999996185303,3.46341633796692,2.0,0.0,806.70068359375,2.16759896278381,0.257276147603989,0.60169792175293,1.3986439704895,0.0,1.19055080413818,-0.151150017976761,0.800000011920929,0.644287526607513,0.0,394.682159423828,0.0,0.0412155240774155,2.0,0.269269406795502,0.0456386096775532,0.169990539550781,0.444444447755814,0.0,-0.164017975330353,111.187797546387,0.0,0.149924233555794,0.0,0.443505674600601,0.0,622.473571777344,8.0,0.0,49.3239479064941,3.0,0.0707106813788414,0.383087038993835,228.0,0.067430354654789,-0.501480400562286,0.0,0.032022051513195,-0.051137886941433,0.0,0.696923434734344,1.0,0.168443113565445,0.0,5.0,0.0,0.0,1.0,6.0,0.830009460449219,1.0,0.0,3.0,0.0,0.616912961006165,0.336252421140671,0.807570397853851,0.0,2.0,0.0525894835591316,24.7353744506836,0.0,98.64,2.0,0.0,0.0,139.493118286133,182.603576660156,5.0,11.8912572860718,0.0,3.0,0.0,0.0,5.69588470458984,5.75657844543457,0.301312297582626,0.0,0.0,5.73105955123901,0.0,0.0,18.7709999084473,0.0,6.0,1.0,0.0,0.0,,1.0,0.790728747844696,0.0,59.6975
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,6.0,284.783992767334,12.0,0.0,0.0,0.16666667163372,3.61560010910034,11.9985628128052,0.0,1.38731706142426,0.0,10.0833333333333,0.0,2.77899146080017,3.39506172839506,0.0,0.0,3.65978360176086,1.5625,0.0,174.0,4.78164720535278,6.0,0.0,4.58496236801147,0.0,13.0725631713867,12.0600004196167,0.0,0.167216703295708,5.68488311767578,337.448944091797,60.0,0.0,-254.301681518555,9.38847541809082,11.3837738037109,0.0,6.0,0.0,13.7643575668335,0.0,0.0,-42.3836135864258,5.0,0.0,0.0,0.0,-0.167001381516457,0.0,0.0,7.47172689437866,31.6687927246094,6.0,0.0,23.8656177520752,6.0,0.0,0.0,3.97760272026062,0.0,0.0,0.0,0.0,9.46410179138184,21.0,0.0,5.46410179138184,0.0,10.0833330154419,0.0370370373129845,6.83276057955595e-09,0.499994963407516,0.0,0.0,5.154700756073,3.3950617313385,0.222222223877907,12.0,4.97606754302979,1.5625,0.0,0.0,0.0,6.0,0.0,2.87293410301208,124.558387756348,1.20191745445197e-09,0.0,0.0,1.65868926048279,-93.8672637939453,2.51999998092651,12.0,0.0,0.455987989902496,-15.6445436477661,0.0,58.2765197753906,0.829344630241394,23.7104244232178,0.222222223877907,3.64273452758789,41.4208488464355,0.0,4.97606754302979,2.84247040748596,90.6973724365234,0.0,0.0,7.01965713500977,5.607,12.0,69.986946105957,1112.02917480469,9.80336093902588,0.0,60.0,1287.06384277344,0.0,0.0,1797.39135742188,4.90168046951294,23.6399993896484,0.0,2.8424129486084,1744.31628417969,12.0,1.46000003814697,4.15168046951294,0.0,0.0,845.620544433594,4.0044116973877,0.189304560422897,0.465662807226181,2.00220584869385,0.0,9.1254653930664,-3.46944695195361e-18,0.25,1.00110292434692,0.0,369.117736816406,0.0,-0.0946522802114487,0.0,0.45367643237114,-0.0473261401057243,0.0,0.200000002980232,0.0,3.46944695195361e-18,-305.780151367188,0.0,0.120535716414452,0.0,0.4656662940979,0.0,278.167297363281,4.0,0.0,46.3612174987793,4.27799987792969,0.0,0.914204061031342,102.0,0.015625,-0.688944637775421,0.0,0.106302507221699,-0.11482410877943,0.0,1.15470051765442,6.0,0.16666667163372,0.0,0.0,0.666666686534882,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.085795909166336,0.125003784894943,0.0646558403968811,0.0,0.0,0.0107759730890393,8.07947444915771,0.0,0.0,0.0,0.0,0.0,11.6895122528076,8.80922222137451,0.0,1.46820378303528,0.0,0.0,0.0,0.0,0.0,0.0,0.85042005777359,0.0,0.0,0.74952620267868,0.0,0.0,59.2529983520508,0.482142865657806,6.0,0.0,0.0,0.0,34.9739570617676,0.0,0.374626159667969,0.0,56.502
-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%29,12.0,456.244990348816,31.0,0.0,1.0,0.0964939370751381,1.66499996185303,11.9974021911621,0.0,1.2522577047348,0.0,27.24609375,0.0,1.39180076122284,12.4592592592593,3.0,9.0,1.88547956943512,8.69822485207101,0.0,2872.0,1.98734414577484,12.0,0.0,5.95419645309448,0.0,2.77222490310669,1006.15997314453,3.0,0.373228877782822,18.1108322143555,363.56591796875,154.0,0.0,-1261.765625,2.50071430206299,12.2582035064697,0.846259415149689,12.0,2.38110160827637,244.767074584961,0.0,1.32432758808136,-71.5502014160156,14.0,0.0,0.0,0.0,-0.33505117893219,0.0,154.190002441406,2.97610688209534,344.789306640625,24.0,0.382096260786057,1196.60095214844,0.0,0.0,1.0,37.3346977233887,0.0,0.0,0.0,4.0,23.1814346313477,46.0,0.0,14.5120763778687,10.0,27.24609375,0.151374712586403,2.52937054634094,0.277529418468475,7.0,0.0,14.038197517395,12.4592590332031,0.234116762876511,32.0,9.41777324676514,8.6982250213623,0.3125,0.0,0.0,4.0,0.0,8.42908096313477,257.533813476562,0.139660641551018,0.0,0.0,5.84530067443848,-893.778259277344,35.7324829101562,32.0,0.0,0.308357000350952,-50.6829605102539,2.0,49.9971656799316,4.29439067840576,47.0432205200195,2.49477934837341,4.76305818557739,66.2425689697266,2.0,8.52832508087158,10.5551738739014,65.1478652954102,195.555572509766,0.0,10.9171991348267,3.0708,32.0,78.1131744384766,1746.84399414062,15.658763885498,0.0,154.0,2029.23486328125,0.0,1.0,2839.3603515625,8.6140718460083,49.543514251709,0.0,5.02628898620605,2918.36889648438,43.0,1.35000002384186,6.05782175064087,2.0,0.0,2872.54711914062,3.87954211235046,1.45464694499969,0.5123610496521,2.63299870491028,1.42381393909454,7.98217487335205,-1.18726825714111,1.0,1.57254135608673,1.8318430185318,512.799621582031,0.0,0.988088190555573,2.0,0.821957111358643,-0.931849837303162,0.276069909334183,0.5,0.0,0.804948806762695,-18.776611328125,0.0,0.40568420290947,0.0,0.431539624929428,0.0,2458.36645507812,13.0,0.0,108.884902954102,0.97000002861023,0.0,0.513253688812256,704.0,0.0422115363180637,-1.78126120567322,0.0,0.0562153607606888,-0.101008929312229,0.0,3.25765705108643,5.0,0.101156875491142,0.20412415266037,11.0,0.428855359554291,0.0,1.0,11.0,0.723930060863495,1.0,0.0833333358168602,10.0,3.0,0.486746340990067,0.18710745871067,1.68926668167114,0.0,2.0,0.0527061820030212,92.4646453857422,1.0,157.68,2.0,0.0,0.0,244.233306884766,847.618469238281,5.0,26.4462299346924,0.0,1.0,2.0,0.0,3.10826730728149,9.16432857513428,0.827982544898987,0.0,0.0,0.267224788665771,0.0361295826733112,0.0,95.3277969360352,0.120112083852291,6.0,1.0,0.0,0.0104297120124102,31.9720726013184,1.0,0.880033791065216,0.0,93.167
-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%2C1-2H3,12.0,430.703988075256,31.0,0.0,1.0,0.13219778239727,3.92319989204407,11.8500003814697,2.0,1.2850182056427,3.0,25.6198347107438,1.0,2.65281128883362,10.5081216159933,1.0,3.0,2.64596772193909,6.11862643080125,3.0,2982.0,2.83434271812439,12.0,0.0,5.95419645309448,1.0,15.3914985656738,1774.07995605469,1.0,0.432591557502747,17.0171699523926,383.822875976562,164.0,0.5,-899.699096679688,1.98030734062195,10.1149215698242,2.62408518791199,12.0,0.0,176.601959228516,0.0,3.7276782989502,-61.849437713623,16.0,0.0,1.78885436058044,0.0,-0.31004136800766,0.0,59.3199996948242,3.82022762298584,312.432403564453,13.0,0.200000002980232,732.3564453125,1.0,0.25,2.0,22.4022445678711,0.16666667163372,2.0,0.547409534454346,3.0,22.8111896514893,45.0,0.496193736791611,14.5350608825684,8.0,25.6198348999023,1.08287715911865,1.93378865718842,0.236053138971329,7.0,0.0,14.3701820373535,10.5081214904785,1.33655846118927,33.0,10.7517795562744,6.53333330154419,0.242424242424242,0.0,0.0,4.0,0.0,7.99652194976807,267.238708496094,0.113637506961823,0.0,0.0,6.24100828170776,-626.420227050781,30.2499332427979,33.0,0.0,0.377718895673752,-43.0629959106445,0.0,45.9022827148438,4.09077978134155,38.523738861084,2.86434149742126,6.26239585876465,59.7523536682129,3.0,7.57810211181641,11.066424369812,64.0767974853516,142.334869384766,0.0,9.41362380981445,6.54398,33.0,53.4645805358887,1809.13952636719,17.4452991485596,0.0,164.0,2135.46630859375,0.0,0.0,2785.6416015625,9.79046726226807,60.5060653686523,0.0,4.0169563293457,2722.4501953125,50.0,3.10999989509583,8.17801570892334,0.0,0.0,2581.1298828125,5.42592525482178,0.813556492328644,0.418928056955338,3.28058481216431,0.0,7.59643507003784,-0.402275860309601,1.0,2.18721675872803,0.534522473812103,553.92041015625,4.08664894104004,-0.0640037804841995,2.0,1.15254080295563,0.162132665514946,0.204429134726524,0.5,0.0,-0.106892615556717,-71.3904647827148,3.0,0.59084278345108,0.0,0.488371223211288,0.16666667163372,1632.05554199219,15.0,0.512891709804535,84.2516860961914,4.05800008773804,0.407229274511337,0.551267445087433,802.0,0.549978196620941,-1.29219722747803,0.0,0.551956474781036,-0.0888315513730049,0.0,3.6721932888031,3.0,0.184516087174416,0.455341815948486,4.0,0.977823317050934,1.0,0.0,4.0,0.795570850372314,0.0,0.340206921100616,8.0,2.0,0.448732554912567,0.237732008099556,1.05185043811798,0.0,0.0,0.0321753323078156,73.6214141845703,0.0,59.32,0.0,1.0,0.0,217.53271484375,509.907043457031,9.0,15.5976819992065,0.0,0.0,0.0,0.0,12.9015808105469,18.8104515075684,1.72739160060883,0.0,2.62383675575256,0.0,0.180165395140648,0.0,119.27449798584,0.283230572938919,13.0,0.0,1.0,0.105062037706375,34.9688529968262,0.0,0.926299393177032,1.0,108.156
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.0,142.971996307373,8.0,0.0,0.0,0.324440598487854,2.14079999923706,11.9985628128052,0.0,1.55406677722931,0.0,6.125,0.0,0.436435788869858,2.52,0.0,0.0,0.344206035137177,1.8,0.0,62.0,0.499412149190903,6.0,0.0,4.0,0.0,4.58302450180054,88.0199966430664,0.0,0.120973698794842,4.60770845413208,198.113418579102,36.0,0.0,-79.6290283203125,23.0271263122559,8.44905281066895,0.0,6.0,0.0,9.84656238555908,0.0,0.0,-20.4382591247559,5.0,0.0,0.0,0.0,-0.178569987416267,0.0,0.0,6.00330066680908,150.031967163086,6.0,0.0,60.3033332824707,2.0,0.0,0.0,9.99117755889893,0.0,0.0,0.0,0.0,5.98312759399414,7.0,0.0,3.78769373893738,0.0,6.125,0.0833333358168602,6.19980067284587e-10,0.443036764860153,0.0,0.0,3.3650438785553,2.51999998092651,0.16666667163372,8.0,2.30453038215637,1.79999995231628,0.0,0.0,0.0,2.0,0.0,1.4267463684082,68.9722671508789,1.34552799457843e-10,0.0,0.0,1.30473780632019,-27.7224788665771,5.21282815933228,8.0,0.0,0.622581303119659,-7.11548566818237,0.0,23.4255065917969,0.333333343267441,11.9034748077393,0.0,0.81649661064148,17.8069496154785,0.0,0.760079681873322,2.56632423400879,14.8069496154785,0.0,0.0,1.13807117938995,2.9934,8.0,5.90347480773926,452.600219726562,5.57718801498413,0.0,36.0,480.79052734375,0.0,0.0,564.630737304688,2.95526051521301,17.5871715545654,0.0,2.04138422012329,375.508026123047,12.0,1.89999997615814,2.30930733680725,0.0,0.0,101.468994140625,1.30749583244324,0.0509229935705662,0.406333029270172,0.681525647640228,0.0,0.333333343267441,-0.0152897946536541,0.666666686534882,0.59917026758194,0.0,348.145385742188,0.0,-0.00233003846369684,0.0,0.125988155603409,-0.00136178592219949,0.0,0.400000005960464,0.0,-0.0231314580887556,-48.0814552307129,0.0,0.0,0.0,0.525152504444122,0.0,139.932357788086,4.0,0.0,30.4294376373291,1.97000002861023,0.0,0.569053709506989,58.0,0.0277777779847383,-0.228723496198654,0.0,0.0629940778017044,-0.0587061084806919,0.0,0.577350258827209,2.0,0.180951297283173,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.430946290493011,0.167722433805466,0.173213079571724,0.0,0.0,0.028698293492198,5.238853931427,0.0,0.0,0.0,0.0,0.0,52.2329330444336,20.994327545166,4.0,3.47838234901428,0.0,0.0,0.0,0.0,3.30192732810974,5.65685415267944,0.377964466810226,0.0,0.0,0.887745141983032,0.0,0.0,40.3881988525391,0.0,6.0,0.0,0.0,0.0,34.9701538085938,0.0,0.551628649234772,0.0,36.462
-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%29,6.0,262.454993247986,15.0,0.0,0.0,0.245290100574493,1.56299996376038,11.9962692260742,0.0,1.33988893032074,3.0,13.0666666666667,0.0,1.36522090435028,5.36507936507936,1.0,2.0,1.24924266338348,3.5,1.0,374.0,1.73380899429321,6.0,0.0,4.90689039230347,0.0,2.44296908378601,274.059997558594,1.0,0.307406902313232,9.40437698364258,308.0732421875,72.0,0.0,-414.636505126953,0.461048513650894,9.89486026763916,0.447213590145111,6.0,0.0,42.5266914367676,0.0,2.00414514541626,-51.4238128662109,8.0,0.0,0.0,0.0,-0.348562806844711,0.0,46.5299987792969,4.02648639678955,157.916732788086,7.0,0.0,212.540512084961,3.0,0.0,1.0,12.2758159637451,0.0,0.0,0.0,0.0,11.5854215621948,21.0,0.0,6.9135913848877,3.0,13.0666666030884,0.0555555559694767,1.0412654876709,0.194696143269539,6.0,0.0,6.62033891677856,5.36507940292358,0.205950379371643,15.0,5.00685262680054,3.5,0.2,0.0,0.0,3.0,0.0,3.03159093856812,143.559051513672,0.110721372067928,0.0,0.0,2.52105569839478,-193.216461181641,11.786449432373,15.0,0.0,0.368601471185684,-23.9629802703857,0.0,40.4616661071777,1.43489241600037,22.1835803985596,0.699505209922791,3.19981026649475,35.4774436950684,1.0,2.98479056358337,6.53211498260498,46.2324714660645,115.665618896484,0.0,4.72616195678711,2.164,15.0,34.4479637145996,930.577270507812,9.89744091033936,0.0,72.0,1047.67028808594,0.0,0.0,1391.07458496094,5.08912324905396,29.4535503387451,1.0,1.83099579811096,1304.79309082031,22.0,1.78999996185303,4.01665639877319,1.0,0.0,897.978942871094,2.64384078979492,0.447163045406342,0.569076597690582,1.41685914993286,0.5,5.79836463928223,-0.157512053847313,1.0,1.00280737876892,0.666666686534882,350.324371337891,0.0,-0.194338232278824,1.0,0.445324182510376,0.164240017533302,0.248214825987816,0.5,0.0,-0.00204457435756922,-150.156509399414,0.0,0.17229925096035,0.0,0.402210891246796,0.0,627.177001953125,7.0,0.0,63.6996269226074,2.6949999332428,0.0,0.66111558675766,181.0,0.020833333954215,-0.889797031879425,0.0,0.0793735086917877,-0.110353901982307,0.0,1.44280898571014,4.0,0.214238375425339,0.0,2.0,0.520220041275024,0.0,0.0,3.0,0.751785159111023,0.0,0.0,3.0,1.0,0.33888441324234,0.270936876535416,0.456105321645737,0.0,0.0,0.0263435188680887,20.6684951782227,0.0,49.36,1.0,0.0,0.0,73.5876159667969,99.041748046875,2.0,5.72040748596191,0.0,0.0,0.0,0.0,0.333333343267441,6.03235626220703,0.720471560955048,0.0,0.0,0.323400378227234,0.0,0.0,62.492000579834,0.167235270142555,6.0,0.0,0.0,0.0,34.9708557128906,1.0,0.893836438655853,1.0,57.2555
-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%2C1-2H3,17.0,355.671991348267,26.0,1.0,0.0,0.161188200116158,1.98339998722076,11.9882946014404,0.0,1.40132713317871,3.0,20.7270408163265,0.0,1.03859579563141,9.97229916897507,3.0,4.0,1.22557258605957,5.9972838388411,3.0,2011.0,1.36988759040833,17.0,0.0,5.70043992996216,0.0,3.9338755607605,1375.06994628906,1.0,0.291034936904907,25.9790821075439,288.038116455078,132.0,0.200000002980232,-593.681091308594,0.959405541419983,9.15907955169678,2.49999976158142,16.0,0.333333343267441,191.6640625,0.0,2.48815250396729,-41.1119918823242,17.0,0.0,0.0,0.0,-0.332375556230545,0.0,,4.40750312805176,396.637145996094,18.0,0.608220219612122,817.516723632812,1.0,0.0,2.0,21.8843784332275,0.0,0.0,0.0,0.0,18.5182971954346,38.0,0.0,12.5460453033447,7.0,20.7270412445068,0.219416096806526,1.44134068489075,0.0928679257631302,8.0,2.0,11.2188606262207,9.97229957580566,0.426455110311508,28.0,9.03736305236816,5.99728393554688,0.25,0.0,0.0,1.0,0.0,7.10737991333008,197.212554931641,0.055480819195509,0.0,0.0,5.91156578063965,-406.478759765625,28.3505191802979,28.0,0.0,0.4105344414711,-28.1483631134033,2.0,37.5306053161621,3.66904950141907,32.9411239624023,2.8011519908905,3.5709273815155,47.5494422912598,1.0,4.87999296188354,22.1251182556152,47.8535308837891,107.044540405273,0.0,6.86026287078857,4.4059,28.0,39.8816719055176,1497.61169433594,15.0645732879639,0.0,132.0,1709.32800292969,0.0,1.0,2289.68432617188,8.46217250823975,52.3634796142578,0.0,2.41262340545654,2235.75927734375,43.0,2.77999997138977,5.86330652236938,0.0,0.0,1836.17663574219,3.6948127746582,0.740772068500519,0.57848584651947,2.40124607086182,0.0,5.95735359191895,-0.395265847444534,0.888888895511627,1.60073208808899,0.825481832027435,577.630676269531,0.0,-0.152308851480484,1.0,0.746604859828949,0.277015149593353,0.156343519687653,0.470588237047195,0.0,-0.149510130286217,108.599021911621,0.0,0.442419350147247,0.0,0.412306785583496,0.0,1411.19775390625,16.0,0.0,62.9963684082031,2.60599994659424,0.0,0.420693039894104,710.0,0.0662677958607674,-0.867098808288574,0.0,0.094033494591713,-0.0600459724664688,0.0,1.7057853937149,4.0,0.141150578856468,0.0,6.0,0.25,0.0,0.0,6.0,0.843656480312347,0.0,0.0,7.0,3.0,0.579306960105896,0.388738453388214,1.1940211057663,0.0,0.0,0.0319631509482861,88.7468185424805,0.0,70.54,0.0,0.0,0.0,271.567626953125,559.733459472656,8.0,14.9836921691895,0.0,0.0,0.0,0.0,7.44107437133789,17.6330165863037,0.672832727432251,0.0,0.0,0.18643781542778,0.0,0.0,106.148002624512,0.0363085232675076,12.0,0.0,0.0,0.0,34.9688529968262,0.0,0.911017060279846,1.0,97.787
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,86.072998046875,7.0,5.0,0.0,0.58500200510025,-2.24029994010925,11.8999996185303,0.0,1.35428524017334,0.0,5.14285714285714,0.0,0.235702261328697,2.34375,0.0,1.0,0.25,1.5,0.0,42.0,0.235702261328697,0.0,0.0,3.80735492706299,0.0,5.01894426345825,358.010009765625,0.0,0.055537972599268,4.82836103439331,54.2990913391113,30.0,0.0,-30.3963985443115,8.25304126739502,7.64375829696655,0.0,0.0,0.0,14.463885307312,1.0,0.0,-6.68584012985229,4.0,0.0,0.0,0.0,-0.327500313520432,0.0,26.0200004577637,5.47937107086182,285.573516845703,0.0,0.0,159.862838745117,0.0,0.0,0.0,13.3009719848633,0.0,0.0,0.0,0.0,5.11288404464722,5.0,0.0,3.3938467502594,0.0,5.14285707473755,0.102062076330185,0.676625669002533,0.328947812318802,0.0,0.0,2.74318218231201,2.34375,0.102062076330185,7.0,1.89384686946869,1.5,0.0,0.0,0.0,0.0,0.0,1.30671286582947,18.4547748565674,0.140135675668716,0.0,0.0,0.901047587394714,-10.3309030532837,13.5516910552979,7.0,0.0,0.393922209739685,-2.27233409881592,0.0,7.35998821258545,0.20412415266037,7.16618537902832,0.0,0.40824830532074,8.33237075805664,1.0,0.433012694120407,2.56345653533936,5.33237028121948,14.1077146530151,0.0,0.40824830532074,0.561,7.0,1.16618525981903,327.382263183594,4.69023466110229,0.0,30.0,338.857635498047,0.0,0.0,374.345489501953,3.14982986450195,20.3283081054688,0.0,1.58827877044678,222.997207641602,20.0,2.00999999046326,2.39809012413025,1.0,0.0,36.6865196228027,1.64982986450195,0.0269772820174694,0.47168442606926,1.13416683673859,0.0,0.0,-0.00865923427045345,0.333333343267441,0.779039084911346,0.0,325.764892578125,0.0,-0.00447217142209411,0.0,0.117851130664349,-0.000343292398611084,0.0415088310837746,0.25,0.0,-1.39431194838835e-05,231.274429321289,3.0,0.0,0.0,0.48867866396904,0.0,190.259231567383,3.0,0.0,19.9868125915527,1.26199996471405,0.0,0.159763067960739,45.0,0.102062076330185,-0.0894346833229065,0.0,0.0589255653321743,-0.01967160589993,0.0,0.288675129413605,0.0,0.211803749203682,0.0,0.0,0.0,0.0,0.0,0.0,0.958491146564484,0.0,0.0,0.0,0.0,0.840236961841583,0.148187384009361,0.470361024141312,0.0,1.0,0.0391351692378521,6.88065385818481,0.0,27.64,0.0,0.0,0.0,97.0586166381836,54.3330001831055,0.0,4.52063608169556,0.0,0.0,0.0,0.0,6.08364343643188,3.04182171821594,0.16666667163372,0.0,0.0,5.97405433654785,0.0,0.0,22.17799949646,0.0,0.0,0.0,0.0,0.0,14.003077507019,0.0,0.473668783903122,6.0,31.8951
-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%29,6.0,208.153997421265,14.0,0.0,1.0,0.217134490609169,-0.723200023174286,11.9989995956421,0.0,1.2668616771698,0.0,12.0714285714286,0.0,0.610434114933014,4.68,0.0,4.0,0.623062372207642,4.38781163434903,1.0,323.0,0.652079582214355,6.0,0.0,4.80735492706299,0.0,0.52301824092865,394.070007324219,2.0,0.431815057992935,9.07862377166748,210.191192626953,68.0,0.0,-292.763366699219,8.22414779663086,9.33657169342041,1.04004192352295,6.0,0.0,43.4178199768066,1.0,1.65096366405487,-37.5072784423828,8.0,0.0,0.0,0.0,-0.302514046430588,0.0,110.029998779297,5.70984888076782,248.726928710938,13.0,0.0,346.437622070312,0.0,0.0,1.0,22.0914974212646,0.0,0.0,0.0,0.0,10.7675848007202,16.0,0.0,6.38282871246338,3.0,12.0714282989502,0.0680413842201233,0.893273949623108,0.277533859014511,6.0,0.0,6.75492286682129,4.67999982833862,0.184195280075073,14.0,3.87427687644958,4.3878116607666,0.214285714285714,0.0,0.0,0.0,0.0,2.77535319328308,96.460548400879,0.0983931049704552,0.0,0.0,2.10221409797668,-134.354415893555,18.0040702819824,14.0,0.0,0.362403154373169,-17.2127685546875,0.0,23.9456043243408,1.44199883937836,25.1114349365234,0.472422391176224,2.110426902771,27.7571105957031,0.0,2.52277731895447,5.66572427749634,20.8252925872803,85.6344223022461,0.0,3.0443069934845,1.4617,14.0,17.8306789398193,789.323608398438,7.84846973419189,0.0,68.0,859.956176757812,0.200000002980232,0.0,1144.84313964844,4.43060493469238,27.2959308624268,1.0,2.51962542533875,945.917175292969,24.0,1.46000003814697,3.26190948486328,3.0,0.0,681.85009765625,1.67259275913239,0.298336118459702,0.466249287128448,1.00856387615204,1.5,1.65096366405487,-0.236037582159042,1.0,0.623534619808197,1.5,373.28369140625,0.0,0.0752434656023979,0.0,0.313660830259323,0.0536388121545315,0.186600655317307,0.5,0.0,-0.0475464202463627,38.5357322692871,0.0,0.0884123668074608,0.0,0.438209235668182,0.0,639.200988769531,7.0,0.0,59.5987739562988,-1.09800004959106,0.0,0.458014577627182,170.0,0.0240562614053488,-0.637942492961884,0.0,0.0499732792377472,-0.0817297846078873,0.0,2.25170421600342,3.0,0.2974873483181,0.353553384542465,5.0,0.117851130664349,0.0,0.0,6.0,0.813399314880371,0.0,0.0,3.0,1.0,0.541985392570496,0.21805477142334,0.754900693893433,0.0,2.0,0.0481382124125957,21.5872631072998,1.0,112.86,2.0,0.0,0.0,114.145294189453,158.98649597168,3.0,10.1381883621216,0.0,0.0,2.0,0.0,1.65096366405487,5.85380077362061,0.565622448921204,0.0,0.0,0.657947182655334,0.0263853166252375,0.0,53.6848983764648,0.0416666679084301,5.0,1.0,0.0,0.0,31.9728298187256,1.0,0.846672356128693,0.0,50.0405
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,6.0,184.105995178223,14.0,0.0,2.0,0.234716936945915,1.03460001945496,11.9962491989136,0.0,1.36597895622253,0.0,12.0714285714286,0.0,0.50809121131897,5.77777777777778,2.0,4.0,0.528737425804138,3.27272727272727,0.0,327.0,0.459544599056244,6.0,0.0,4.80735492706299,0.0,1.07039713859558,394.040008544922,2.0,0.294023841619492,11.5567283630371,160.349868774414,64.0,0.111111111938953,-215.2841796875,5.02672290802002,8.45853328704834,1.78885436058044,6.0,0.0,46.1796455383301,0.0,2.00788974761963,-36.1785125732422,9.0,0.0,0.0,0.0,-0.346040546894073,0.0,52.5999984741211,4.41722249984741,297.501251220703,12.0,0.142857149243355,399.422332763672,0.0,0.0,2.0,17.9953498840332,0.0,0.0,0.0,0.0,10.5520420074463,19.0,0.0,6.68507051467896,4.0,12.0714282989502,0.0833333358168602,1.01514434814453,0.110932879149914,4.0,0.0,5.44592428207397,5.77777767181396,0.096225045621395,14.0,4.71387338638306,3.27272725105286,0.285714285714286,0.0,0.0,0.0,0.0,2.94971776008606,73.4163665771484,0.0878401175141335,0.0,0.0,2.01174688339233,-98.5681076049805,16.6800708770752,14.0,0.0,0.426532059907913,-16.5643730163574,0.0,17.0978755950928,1.30858826637268,15.9925518035889,1.00191926956177,2.17851138114929,20.8773059844971,0.0,2.61734342575073,9.25956249237061,22.3209190368652,130.851028442383,0.0,2.65258955955505,1.2598,14.0,16.6567363739014,627.04638671875,7.9423942565918,0.0,64.0,694.000244140625,0.0,0.0,883.712585449219,3.9543604850769,27.4759292602539,0.0,1.2820211648941,839.52197265625,24.0,2.11999988555908,2.56051349639893,0.0,0.0,574.790283203125,1.72709548473358,0.560497939586639,0.557801902294159,0.978095650672913,0.142857149243355,2.40685200691223,-0.398015141487122,0.800000011920929,0.57672393321991,1.06904494762421,327.000091552734,0.0,0.200271517038345,2.0,0.270205736160278,-0.0743746683001518,0.285793840885162,0.444444447755814,0.0,0.0291616916656494,137.151397705078,0.0,0.146443098783493,0.0,0.381644994020462,0.0,614.706481933594,8.0,0.0,54.1738624572754,0.523999989032745,0.0,0.350222706794739,184.0,0.0277777779847383,-0.470205634832382,0.0,0.0277777779847383,-0.0790180712938309,0.0,0.804737865924835,2.0,0.218195930123329,0.0,4.0,0.235702261328697,0.0,0.0,4.0,0.714206159114838,0.0,0.0,4.0,2.0,0.649777293205261,0.350920259952545,0.87238472700119,0.0,0.0,0.039303932338953,22.5721836090088,0.0,52.6,0.0,0.0,0.0,136.211288452148,182.875961303711,4.0,8.23919105529785,0.0,0.0,0.0,0.0,3.30192732810974,8.59655952453613,0.25,0.0,0.0,1.22829222679138,0.0,0.0,52.4924011230469,0.0277777779847383,4.0,0.0,0.0,0.0,15.9992876052856,0.0,0.784767091274261,0.0,49.121
-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%29,12.0,428.686990737915,28.0,0.0,2.0,0.152720645070076,0.591000020503998,,0.0,1.24107468128204,0.0,24.2711058263971,0.0,1.48486232757568,9.42768595041322,1.0,4.0,1.75102126598358,7.0387338608913,1.0,2154.0,1.94033169746399,12.0,0.0,5.80735492706299,0.0,0.349281013011932,765.130004882812,4.0,,17.2295227050781,410.268524169922,146.0,0.0,-923.223266601562,3.98396849632263,,0.792028784751892,12.0,0.0,152.665100097656,0.0,1.16361248493195,-63.3061447143555,13.0,0.25,0.0833333358168602,0.0,,0.0,118.480003356934,,265.2509765625,22.0,0.0,596.891723632812,1.0,0.0,1.0,20.965576171875,0.0,1.0,0.0,3.0,21.27565574646,43.0,0.0,12.7756938934326,6.0,24.2711067199707,0.136082768440247,1.06287026405334,0.304830878973007,7.0,0.0,13.8419399261475,9.42768573760986,0.276854544878006,29.0,8.79303169250488,7.038733959198,0.206896551724138,0.0,1.0,4.0,0.0,7.15690565109253,277.144378662109,0.0616889037191868,0.0,0.0,5.58405637741089,-623.655334472656,25.929069519043,29.0,0.0,0.282791167497635,-42.7645378112793,0.0,51.7134284973145,3.66032886505127,44.0287208557129,2.74849605560303,5.68117904663086,62.6876525878906,0.0,8.07079792022705,10.9145612716675,62.3683853149414,116.102493286133,0.0,10.8452682495117,5.9275,29.0,63.2957305908203,1668.76000976562,14.9818801879883,0.0,146.0,1928.88525390625,0.0,0.0,2724.533203125,8.51706409454346,46.8309288024902,0.0,5.25209045410156,2691.50561523438,38.0,1.67999994754791,6.66270399093628,1.0,0.0,2528.32861328125,3.72386336326599,0.753110826015472,0.528931736946106,2.46102857589722,2.19557762145996,6.48384094238281,-0.371339350938797,0.857142865657806,1.58153247833252,0.812599003314972,559.4169921875,1.50699305534363,0.121464982628822,1.0,0.81821471452713,-0.0368135124444962,0.171871408820152,0.461538463830948,0.0,-0.245803594589233,-145.017532348633,0.0,0.467776983976364,1.0,0.42935174703598,0.0,1520.11499023438,12.0,0.0,84.2717208862305,4.98600006103516,0.0,0.607337772846222,588.0,0.0481125228106976,-1.36668634414673,0.0,0.0817336365580559,-0.0937147587537766,0.0,4.51871728897095,6.0,0.185181498527527,0.642228543758392,7.0,0.838727176189423,0.0,1.0,5.0,0.828128576278687,0.0,0.144337564706802,6.0,1.0,0.392662227153778,0.225110158324242,0.883603990077972,0.0,1.0,0.0310362260788679,74.5073165893555,1.0,130.16,1.0,0.0,0.0,179.182220458984,403.212005615234,6.0,14.162654876709,0.0,1.0,2.0,0.0,4.52188587188721,14.4383792877197,1.25786304473877,0.0,1.46579539775848,0.0,0.0781292915344238,0.0,39.1697998046875,0.118116065859795,10.0,0.0,0.0,0.00449957698583603,,1.0,0.832851707935333,0.0,95.8458
-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%2C1-3H3,18.0,348.271990776062,28.0,3.0,2.0,0.20518159866333,3.30640006065369,11.8500003814697,0.0,1.4612934589386,3.0,22.68,0.0,1.82908844947815,11.4075,0.0,1.0,2.1013240814209,7.33506944444444,6.0,2492.0,1.89715969562531,18.0,0.0,5.80735492706299,0.0,10.9322805404663,2608.03002929688,0.0,0.106190234422684,17.3097629547119,191.815383911133,140.0,0.595275402069092,-350.678924560547,1.04595768451691,10.6052083969116,7.11540079116821,18.0,0.0,218.658828735352,0.0,2.53436899185181,-18.5817260742188,18.0,0.0,1.56827390193939,0.0,-0.375221908092499,0.0,27.6900005340576,4.95053386688232,470.604827880859,13.0,0.400594353675842,860.36474609375,0.0,0.0,3.0,22.8936824798584,0.0,1.0,0.0,0.0,19.8217792510986,39.0,0.0,13.564811706543,9.0,22.6800003051758,0.268728733062744,1.90658903121948,0.422936171293259,6.0,0.0,12.0255289077759,11.4075002670288,0.290612131357193,30.0,9.36515808105469,7.33506965637207,0.3,0.0,0.0,0.0,0.0,7.46414279937744,127.062385559082,0.110145293176174,0.0,0.0,5.6310772895813,-232.296798706055,36.357795715332,30.0,0.0,0.359275549650192,-12.308910369873,0.0,30.3234062194824,3.70964646339417,31.9925518035889,2.59251117706299,3.74524021148682,42.988826751709,0.0,5.30019283294678,8.08224964141846,42.6530113220215,34.8866081237793,0.0,5.92872953414917,6.37200000000001,30.0,36.6567344665527,1737.19714355469,16.8516178131104,0.0,140.0,1961.212890625,0.0,0.0,2588.88305664062,9.69602966308594,65.0762023925781,0.0,7.32092523574829,2489.35864257812,56.0,3.88000011444092,7.39659214019775,0.0,0.0,2123.67895507812,4.55578422546387,0.433087289333344,0.59154087305069,2.99976396560669,0.0,1.9222846031189,-0.223544538021088,1.0,1.84432637691498,0.0,627.533569335938,1.32402980327606,-0.0238341130316257,0.0,1.02273321151733,0.0377779640257359,0.0526653751730919,0.5,0.0,-0.0549494549632072,278.789428710938,0.0,0.603829324245453,0.0,0.510477066040039,0.0,1211.04370117188,17.0,0.0,41.4754066467285,3.38899993896484,0.0,0.289567530155182,814.0,0.087630569934845,-0.529390454292297,0.0,0.0693057775497437,-0.0280512664467096,0.0,2.01131105422974,5.0,0.0453237965703011,0.20412415266037,3.0,0.348461717367172,0.0,0.0,3.0,0.94733464717865,0.0,0.102062076330185,9.0,3.0,0.710432469844818,0.10018889605999,1.29882025718689,0.0,0.0,0.0345606654882431,88.5370712280273,0.0,27.69,0.0,1.0,0.0,311.738128662109,569.922973632812,13.0,15.1652383804321,0.0,0.0,0.0,0.0,21.7277736663818,18.0246696472168,1.36241543292999,0.0,3.39004015922546,0.126858130097389,0.176776692271233,0.0,126.307197570801,0.201184466481209,16.0,0.0,0.0,0.0589255653321743,15.9969339370728,0.0,0.652463972568512,0.0,113.251
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,6.0,202.983995437622,12.0,0.0,0.0,0.365066587924957,0.692099988460541,,0.0,1.17938494682312,0.0,10.0833333333333,0.0,0.94173264503479,3.80622837370242,0.0,1.0,1.09986865520477,2.25,0.0,188.0,1.14176058769226,6.0,0.0,4.58496236801147,0.0,0.479002416133881,124.059997558594,2.0,,6.79102659225464,257.677154541016,58.0,0.0,-211.156814575195,6.68780517578125,,0.0,6.0,0.0,16.6886329650879,1.0,0.0,-33.4108238220215,6.0,0.0,0.0,0.0,,0.0,60.1599998474121,,104.74397277832,10.0,0.0,85.8337783813477,2.0,0.0,0.0,10.1680173873901,0.0,0.0,0.0,0.0,9.30096530914307,17.0,0.0,5.51974439620972,1.0,10.0833330154419,0.0555555559694767,0.00563495839014649,0.307237356901169,2.0,0.0,5.28918552398682,3.80622839927673,0.198741674423218,12.0,4.08701467514038,2.25,0.0833333333333333,0.0,1.0,2.0,0.0,2.58578085899353,93.3876495361328,0.000829765340313315,0.0,0.0,1.98182582855225,-76.5276947021484,5.80882787704468,12.0,0.0,0.224175781011581,-12.1087884902954,0.0,29.6944217681885,1.08014357089996,17.3427772521973,0.420854866504669,2.66998910903931,26.910343170166,0.0,2.97765898704529,4.69893455505371,31.6846027374268,18.3194122314453,0.0,4.23471641540527,3.007,12.0,29.1615123748779,671.283203125,7.26354789733887,0.0,58.0,759.587097167969,0.0,0.0,1009.60852050781,3.66602420806885,21.3911724090576,0.0,2.08645701408386,904.378234863281,16.0,1.46000003814697,2.89460110664368,1.0,0.200000002980232,485.589569091797,1.90005350112915,0.135993793606758,0.522874414920807,1.15187275409698,0.5,3.53277564048767,0.000715754518751055,0.5,0.591205477714539,0.0,344.101715087891,0.0,-0.0212455000728369,0.0,0.284130305051804,-0.033577099442482,0.0505473054945469,0.333333343267441,0.0,-0.0715056657791138,-152.933181762695,0.0,0.0723724663257599,1.0,0.432334750890732,0.0,296.990600585938,5.0,0.0,43.5788421630859,1.84500002861023,0.0,0.710988223552704,110.0,0.020833333954215,-0.582628309726715,0.0,0.0685906410217285,-0.0921878442168236,0.0,1.16385459899902,4.0,0.15909019112587,0.0,3.0,0.438832193613052,0.0,0.0,1.0,0.949452698230743,0.0,0.0,1.0,0.0,0.289011776447296,0.268949657678604,0.236834362149239,0.0,1.0,0.0280558075755835,9.842360496521,0.0,71.84,0.0,0.0,0.0,37.9614295959473,31.1079730987549,2.0,3.68510437011719,0.0,0.0,0.0,0.0,0.5,5.11154460906982,0.511299014091492,0.0,0.0,1.05066609382629,0.0,0.0,18.3390998840332,0.106913715600967,6.0,0.0,0.0,0.0,,0.0,0.563072204589844,0.0,49.6964
-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%29,12.0,392.263993263245,28.0,1.0,2.0,0.113970197737217,0.284000009298325,11.9961776733398,0.0,1.33257555961609,0.0,24.2711058263971,0.0,1.22102105617523,11.4075,3.0,9.0,1.68742859363556,7.65052059755546,1.0,2240.0,1.77934956550598,12.0,0.0,5.80735492706299,0.0,0.080655999481678,1453.11999511719,3.0,0.293409645557404,18.5582675933838,236.054000854492,138.0,0.284218370914459,-693.3134765625,3.24249601364136,11.2917013168335,2.30076956748962,12.0,2.38110160827637,250.303359985352,0.0,3.53539276123047,-51.1926116943359,14.0,0.0,0.0,0.0,-0.361758947372437,0.0,,4.7809944152832,415.898071289062,15.0,0.360562384128571,1221.53295898438,0.0,0.0,3.0,32.119068145752,0.0,0.0,0.0,0.0,20.7338409423828,41.0,0.0,13.2735185623169,9.0,24.2711067199707,0.151374712586403,2.73854231834412,0.238269940018654,8.0,0.0,12.1289386749268,11.4075002670288,0.251375645399094,29.0,8.94894886016846,7.65052080154419,0.310344827586207,0.0,0.0,0.0,0.0,7.49246788024902,153.895904541016,0.147564545273781,0.0,0.0,5.39859533309937,-452.007171630859,37.4797248840332,29.0,0.0,0.357125788927078,-33.375129699707,2.0,40.9889869689941,3.64358472824097,41.7160797119141,2.25767683982849,4.00450420379639,52.1403656005859,0.0,7.04836750030518,11.3978481292725,55.3205757141113,189.219177246094,0.0,8.68505859375,2.0263,29.0,61.4680061340332,1740.57543945312,15.699312210083,0.0,138.0,1979.82788085938,0.0,1.0,2709.419921875,8.61942958831787,53.0762748718262,0.0,4.42187738418579,2685.04223632812,46.0,1.89999997615814,6.16586446762085,2.0,0.0,2642.88720703125,3.97224426269531,1.06620156764984,0.493772774934769,2.69823408126831,1.31037068367004,5.03232908248901,-0.779549896717072,1.0,1.69896376132965,1.73205077648163,462.73291015625,0.0,0.59689736366272,2.0,0.9185471534729,-0.703916966915131,0.29023477435112,0.5,0.0,0.746209442615509,179.84407043457,0.0,0.492772251367569,0.0,0.481676995754242,0.0,1914.84643554688,13.0,0.0,83.3116760253906,-0.254999995231628,0.0,0.362072616815567,633.0,0.0422115363180637,-1.06344246864319,0.0,0.0517708286643028,-0.0785220488905907,0.0,2.64660596847534,5.0,0.0998442396521568,0.25,11.0,0.164266422390938,0.0,1.0,11.0,0.709765195846558,1.0,0.0,9.0,3.0,0.637927353382111,0.210624143481255,1.87365460395813,0.0,2.0,0.0492659956216812,93.7228698730469,1.0,157.68,2.0,0.0,0.0,271.145599365234,796.380981445312,5.0,20.940092086792,0.0,1.0,2.0,0.0,4.39190816879272,9.80857467651367,0.840790271759033,0.0,0.0,0.0188397988677025,0.0510949455201626,0.0,99.480598449707,0.041490912437439,5.0,1.0,0.0,0.0,31.9720726013184,1.0,0.74068409204483,0.0,98.445
-InChI%3D1S%2FCClN%2Fc2-1-3,0.0,61.4709987640381,3.0,0.0,0.0,0.887264966964722,0.620500028133392,11.999472618103,0.0,105295536128.0,0.0,3.0,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,2.58496260643005,1.0,0.38502025604248,2.01999998092651,0.0,0.302242338657379,1.26302242279053,145.979339599609,6.0,0.0,-38.8036727905273,55.1910171508789,4.73336553573608,0.0,0.0,0.0,1.26302242279053,0.0,0.0,-17.1811599731445,2.0,0.0,0.0,0.0,-0.235854759812355,0.0,23.7900009155273,3.54049777984619,71.6714782714844,2.0,0.0,19.051441192627,1.0,0.0,0.0,19.051441192627,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,3.0,0.0,-2.21123311011104e-17,6.16118198126792e-11,3.0,0.0,0.70710676908493,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,31.7725219726562,-1.75074745336706e-17,0.0,0.0,0.0,-8.44565105438232,1.08000004291534,2.0,0.0,105295536128.0,-3.73949337005615,0.0,11.0727415084839,0.0,4.11792278289795,0.0,0.0,3.44227266311646,0.0,0.0,1.26302242279053,0.0,133.875015258789,0.0,0.0,0.70628,2.0,0.0,47.3094863891602,2.08110690116882,0.0,6.0,32.8861351013184,0.0,0.0,13.36851978302,0.790553510189056,5.03999996185303,0.0,7.78171069248934e-11,0.0,3.0,1.35000002384186,0.253546267747879,0.0,0.0,0.0,0.0,0.127181217074394,0.666666686534882,0.0,0.0,0.0,-0.0706582590937614,1.0,0.0,0.0,83.7758026123047,0.0,0.00706765288487077,0.0,0.0,0.0,0.615090787410736,0.5,0.0,0.0,-74.307861328125,0.0,0.0,0.0,0.666667342185974,0.0,57.8551139831543,1.0,0.0,36.2326011657715,0.426999986171722,0.0,0.670704305171967,6.0,0.0,-0.178284078836441,0.0,0.0,-0.0789391025900841,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.384909212589264,0.0,0.0,0.0,0.0,0.329295694828033,0.5,0.0875321328639984,0.0,0.0,0.0875321328639984,9.82847206398851e-11,0.0,23.79,0.0,0.0,0.0,15.5993556976318,4.14656162261963,0.0,4.14656162261963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,71.6714782714844,0.0,0.0,12.7918996810913,0.0,0.0,0.0,1.0,0.0,34.9693794250488,0.0,0.735851228237152,0.0,11.466
-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%2C11H2,11.0,288.267993927002,21.0,1.0,0.0,,1.63359999656677,11.8999996185303,0.0,,0.0,15.8790170132325,0.0,2.27472257614136,7.51300728407908,0.0,3.0,3.15866279602051,4.2603550295858,0.0,925.0,3.89306855201721,11.0,0.0,5.39231729507446,0.0,2.66864895820618,876.059997558594,0.0,0.181712776422501,,,108.0,0.0,,,10.3167581558228,0.0,6.0,0.5,,0.0,0.0,,10.0,1.41421353816986,0.0,0.0,-0.239387154579163,0.0,,4.02684164047241,,12.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,2.0,14.6564893722534,28.0,0.144337564706802,10.2203464508057,3.0,15.8790168762207,0.268728733062744,,,2.0,0.0,9.0899429321289,7.51300716400146,0.321817278862,23.0,7.41226863861084,4.26035499572754,0.130434782608696,0.0,0.0,2.0,0.0,5.82879686355591,,,3.0,0.0,4.62664175033569,,30.7776908874512,23.0,0.0,,,3.0,29.5519638061523,3.11371231079102,29.3695545196533,2.17678999900818,2.58604741096497,41.6260566711426,1.0,3.69925904273987,,39.2444381713867,,0.0,5.05335521697998,1.843,23.0,33.9027099609375,1149.76879882812,12.1555290222168,0.0,108.0,1334.36315917969,0.0,1.0,1803.46496582031,8.24893474578857,44.8623085021973,0.0,,1728.79504394531,34.0,2.45000004768372,7.12454414367676,0.0,0.0,1592.57690429688,5.94784021377563,0.344862997531891,,4.53839540481567,0.0,1.53261888027191,-0.186039105057716,1.0,3.46967554092407,0.0,,0.0,0.0073405560106039,1.0,2.2895667552948,0.00651648081839085,,0.5,0.0,0.0237545687705278,,0.0,1.40211200714111,0.0,,0.0,,9.0,0.0,,2.89199995994568,0.0298142395913601,,346.0,0.0809346437454224,,0.0,0.144024193286896,,0.0,1.25089049339294,2.0,,0.0,3.0,0.136082768440247,4.0,0.0,3.0,,0.0,0.0,3.0,0.0,,,,0.0,0.0,,,0.0,30.71,0.0,0.0,0.0,,,6.0,,0.0,0.0,0.0,1.0,14.3924131393433,14.4207906723022,0.98254805803299,0.0,0.0,,0.0,0.0,36.8516998291016,0.176776692271233,5.0,0.0,0.0,0.0,27.9769287109375,0.0,,7.0,74.0632
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,6.0,96.0879974365234,8.0,0.0,1.0,0.20497927069664,1.91530001163483,11.8500003814697,0.0,1.37121951580048,2.0,6.125,0.0,0.179152488708496,3.11111111111111,1.0,0.0,0.174792468547821,1.8,0.0,64.0,0.119434997439384,6.0,0.0,4.0,0.0,3.66837406158447,200.0,0.0,0.0922131165862083,6.20779895782471,156.677185058594,34.0,0.0,-75.0106353759766,4.93143606185913,8.29837989807129,2.00414514541626,6.0,0.0,14.2207536697388,0.0,0.5,-10.1572141647339,5.0,0.0,0.0,0.0,-0.207942187786102,0.0,0.0,5.47908926010132,200.071807861328,8.0,0.0,95.7862167358398,0.0,0.0,0.0,11.8808212280273,0.0,0.0,0.0,0.0,5.81999111175537,7.0,0.0,3.9318516254425,1.0,6.125,0.102062076330185,1.1924372600447e-09,0.294890582561493,2.0,0.0,2.91228413581848,3.11111116409302,0.0721687823534012,8.0,2.30209517478943,1.79999995231628,0.125,0.0,0.0,0.0,0.0,1.59538793563843,55.8944244384766,1.92086971328997e-10,0.0,0.0,1.10517168045044,-26.7599697113037,8.74565601348877,8.0,0.0,0.345179170370102,-3.62357592582703,0.0,8.0,0.348461717367172,8.0,0.144337564706802,0.492799282073975,9.0,0.0,0.594861328601837,4.37717723846436,7.0,0.0,0.0,0.492799282073975,2.3296,8.0,3.0,387.989349365234,4.67120838165283,0.0,34.0,404.009490966797,0.0,0.0,453.287109375,2.60760712623596,19.4143447875977,0.0,1.83062148094177,327.250152587891,16.0,2.33999991416931,1.6148077249527,0.0,0.0,119.919326782227,1.03527474403381,0.0,0.523338437080383,0.589121699333191,0.0,0.0,0.0,0.666666686534882,0.335167527198792,0.0,356.748992919922,0.0,0.0,0.0,0.0823979601264,0.0,0.0,0.400000005960464,1.0,0.0,43.3946228027344,0.0,0.0261891391128302,0.0,0.502701938152313,0.0,170.796859741211,4.0,0.0,22.0380363464355,2.93700003623962,0.0,0.439180463552475,60.0,0.0320750139653683,-0.210261672735214,0.0,0.0185185186564922,-0.0284716002643108,0.0,0.20412415266037,1.0,0.130218967795372,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.560819566249847,0.278832048177719,0.268497496843338,0.0,0.0,0.0333030298352242,8.01295471191406,0.0,0.0,0.0,0.0,0.0,71.3754119873047,34.1716346740723,5.0,4.23847103118896,0.0,0.0,0.0,0.0,7.73231601715088,3.96540641784668,0.096225045621395,0.0,0.0,1.80908608436584,0.0,0.0,39.8829002380371,0.0,6.0,0.0,0.0,0.0,12.1500825881958,0.0,0.864949405193329,0.0,36.533
-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%2C1-3H3,6.0,289.632992744446,21.0,5.0,2.0,0.187507718801498,1.1467000246048,11.8900003433228,0.0,1.09027850627899,2.0,19.047619047619,0.0,1.15230226516724,9.9039780521262,2.0,4.0,1.76410114765167,5.28979591836735,6.0,888.0,2.22228002548218,6.0,0.0,5.39231729507446,0.0,1.3149209022522,1429.05004882812,2.0,0.276655465364456,13.4474973678589,208.081680297852,96.0,0.381571412086487,-349.425476074219,3.0651638507843,11.6478357315063,5.30713558197021,6.0,0.0,131.643936157227,0.0,3.52267241477966,-34.0290870666504,9.0,0.0,0.0,0.0,-0.314977467060089,0.0,46.6100006103516,4.66649532318115,398.429931640625,9.0,0.0,669.071716308594,1.0,0.0,3.0,15.3044710159302,0.0,0.0,0.0,0.0,15.8280630111694,32.0,0.0,10.082447052002,9.0,19.0476188659668,0.0680413842201233,2.28923511505127,0.286980092525482,11.0,0.0,8.02384567260742,9.90397834777832,0.135508760809898,21.0,6.61249589920044,5.28979587554932,0.428571428571429,0.0,0.0,1.0,0.0,5.21059322357178,126.203964233398,0.170235022902489,0.0,0.0,4.04826259613037,-211.930603027344,30.2825546264648,21.0,1.0,0.31911113858223,-20.6390361785889,0.0,31.3961486816406,2.64796280860901,24.7786617279053,1.52387678623199,2.78817558288574,32.2727813720703,0.0,4.64399576187134,7.2990984916687,40.1422080993652,72.977165222168,0.0,6.87403726577759,2.9463,21.0,42.2249526977539,1353.05261230469,13.5734367370605,0.0,96.0,1533.67407226562,0.0,0.0,2049.28735351562,7.7458233833313,48.5154457092285,0.0,3.8591639995575,2320.94677734375,43.0,2.67000007629395,4.81777048110962,0.0,0.0,2265.66381835938,3.47140550613403,0.542907118797302,0.371569633483887,2.40588784217834,0.200000002980232,4.25141477584839,-0.286323249340057,0.800000011920929,1.60089433193207,0.63245552778244,533.534484863281,0.0,-0.0641415268182755,2.0,0.910751640796661,0.222382694482803,0.120322786271572,0.444444447755814,0.0,-0.224290192127228,190.348251342773,0.0,0.45286962389946,0.0,0.39959779381752,0.0,1018.49719238281,8.0,0.0,49.3335571289062,2.40100002288818,0.0,0.343079477548599,296.0,0.0240562614053488,-0.576123297214508,0.0,0.0447789765894413,-0.0561062395572662,0.0,1.10490465164185,3.0,0.164692342281342,0.0,4.0,0.252697080373764,0.0,0.0,4.0,0.87967723608017,0.0,0.0,9.0,1.0,0.656920552253723,0.157088667154312,1.10314738750458,0.0,0.0,0.0252335984259844,53.7123031616211,0.0,46.61,0.0,0.0,0.0,241.652389526367,405.799774169922,3.0,9.28234004974365,0.0,0.0,0.0,0.0,7.29205322265625,14.2187824249268,0.462558060884476,0.0,0.0,0.0932283326983452,0.0,0.0,87.0075988769531,0.088229551911354,4.0,0.0,0.0,0.0,34.9688529968262,0.0,0.876177489757538,2.0,84.904
-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%29,10.0,250.21799659729,18.0,2.0,0.0,0.191090866923332,0.914699971675873,11.8500003814697,0.0,1.48337006568909,3.0,14.409972299169,0.0,0.842056930065155,6.9632,0.0,5.0,1.13996815681458,3.99583766909469,2.0,676.0,1.31128811836243,6.0,0.0,5.16992521286011,0.0,0.836676061153412,990.059997558594,0.0,0.2809077501297,19.874942779541,166.631683349609,88.0,0.0833333358168602,-283.952941894531,4.55499649047852,10.9915037155151,1.94455397129059,6.0,1.5,127.499160766602,0.0,1.78201687335968,-30.2399387359619,12.0,0.0,0.0,0.0,-0.325772821903229,0.0,,4.54413080215454,396.608642578125,8.0,0.0,675.851013183594,0.0,0.0,2.0,26.2805271148682,0.0,0.0,0.0,0.0,12.9578189849854,23.0,0.096225045621395,8.723876953125,5.0,14.4099721908569,0.272165536880493,0.764801263809204,0.168171614408493,5.0,0.0,7.42801809310913,6.96320009231567,0.415355086326599,19.0,5.9191722869873,3.99583768844604,0.263157894736842,0.0,0.0,0.0,0.0,4.6585807800293,93.8536758422852,0.0384806767106056,0.0,0.0,3.6934642791748,-159.933731079102,25.4205188751221,19.0,0.0,0.486934542655945,-17.0323524475098,0.0,26.7566547393799,2.60328769683838,24.3329582214355,1.99047183990479,2.09335231781006,33.6354637145996,1.0,3.1781849861145,15.7677402496338,30.5012989044189,106.776977539062,0.0,4.05087852478027,3.2569,19.0,26.6618537902832,1207.44067382812,11.2510347366333,0.0,88.0,1369.88317871094,0.0,1.0,1816.08374023438,6.81867361068726,40.2594795227051,0.0,3.34240126609802,1636.10144042969,35.0,2.11999988555908,5.03118896484375,3.0,0.0,1359.87475585938,3.67008090019226,0.420452952384949,0.571654319763184,2.44198513031006,0.0,3.74492192268372,-0.405461221933365,1.0,1.7319929599762,0.5,456.463348388672,0.0,0.360099762678146,1.0,1.05641639232635,-0.304866284132004,0.189576238393784,0.5,0.0,0.23638890683651,229.976959228516,1.0,0.691300928592682,0.0,0.424781233072281,0.0,959.803894042969,11.0,0.0,56.5204658508301,3.28500008583069,0.0360843911767006,0.295844733715057,326.0,0.0818603560328484,-0.504141688346863,0.0,0.114694587886333,-0.0536892302334309,0.0,1.03025674819946,3.0,0.164804816246033,0.0,5.0,0.0833333358168602,0.0,1.0,5.0,0.810423791408539,0.0,0.0,5.0,1.0,0.704155266284943,0.345010787248611,1.19993364810944,0.0,2.0,0.046659529209137,67.3175735473633,0.0,95.8,2.0,0.0,1.0,223.385971069336,380.66650390625,3.0,14.8022527694702,0.0,1.0,0.0,0.0,3.76916909217834,7.94180536270142,0.453836262226105,0.0,0.0,1.52376937866211,0.0,0.0,74.9352035522461,0.020833333954215,6.0,2.0,0.0,0.0,31.9720726013184,1.0,0.845387399196625,1.0,73.8415
-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%29,6.0,239.016994476318,15.0,0.0,0.0,0.257811635732651,1.66999995708466,11.9985370635986,0.0,1.35780680179596,0.0,13.0666666666667,0.0,1.11230373382568,5.915,0.0,2.0,0.889656066894531,3.8109640831758,0.0,394.0,0.936864912509918,6.0,0.0,4.90689039230347,0.0,2.78889989852905,415.059997558594,0.0,0.242324516177177,10.4437475204468,217.933837890625,70.0,0.333333343267441,-282.205963134766,8.99417400360107,9.74935722351074,1.03570473194122,6.0,0.0,48.0102157592773,0.0,1.66633629798889,-35.2772483825684,9.0,0.5,0.0,0.0,-0.333910256624222,0.0,45.060001373291,4.67842674255371,234.136489868164,11.0,0.0,303.18701171875,2.0,0.0,2.0,15.4157314300537,0.0,0.0,0.0,0.0,11.4222850799561,20.0,0.0,7.04091262817383,3.0,13.0666666030884,0.0680413842201233,1.13428437709808,0.158239930868149,7.0,0.0,6.23216390609741,5.91499996185303,0.184195280075073,15.0,5.02725315093994,3.81096410751343,0.2,0.0,0.0,2.0,0.0,3.03359055519104,98.5214233398438,0.108608938753605,0.0,0.0,2.16881251335144,-127.576934814453,15.6680698394775,15.0,1.0,0.399942815303802,-15.9477977752686,0.0,32.6944198608398,1.33240854740143,20.7858657836914,0.785817086696625,2.66405010223389,30.4366092681885,0.0,2.79942178726196,7.6568455696106,38.1765632629395,74.2734603881836,0.0,3.42391967773438,3.0321,15.0,22.3388557434082,867.3154296875,9.74972629547119,0.0,70.0,957.790771484375,0.0,0.0,1227.57019042969,4.80439043045044,30.6719303131104,0.0,1.65261781215668,1122.13122558594,25.0,1.78999996185303,3.50465774536133,1.0,0.0,770.507629394531,2.42682385444641,0.352709263563156,0.539556205272675,1.11445260047913,0.0,2.40685200691223,-0.191585466265678,0.800000011920929,0.699345469474792,0.333333343267441,377.796875,0.0,-0.0297609008848667,1.0,0.341015696525574,0.108924016356468,0.164296254515648,0.444444447755814,0.0,-0.0737990215420723,16.2026405334473,0.0,0.161826550960541,0.0,0.41830775141716,0.0,585.392944335938,8.0,0.0,50.6929817199707,1.4210000038147,0.0,0.48207950592041,204.0,0.0240562614053488,-0.624252319335938,0.0,0.0653127580881119,-0.078034870326519,0.0,1.14693319797516,3.0,0.187083840370178,0.0,4.0,0.333333343267441,0.0,1.0,4.0,0.835703730583191,1.0,0.0,3.0,1.0,0.51792049407959,0.299863338470459,0.670663356781006,0.0,1.0,0.0341002941131592,23.2134170532227,0.0,45.06,1.0,0.0,0.0,105.846160888672,137.06184387207,3.0,6.96899461746216,0.0,1.0,0.0,0.0,1.65096366405487,6.4474196434021,0.53787088394165,0.0,0.0,0.529518127441406,0.0,0.0,63.7058982849121,0.125400274991989,6.0,0.0,0.0,0.0,34.970157623291,1.0,0.837151050567627,0.0,60.9578
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.0,136.108996391296,11.0,3.0,0.0,0.492011576890945,0.656300008296967,11.9962491989136,3.0,1.34425663948059,3.0,9.09090909090909,0.0,1.52066850662231,3.6,0.0,1.0,1.88056206703186,2.21453287197232,3.0,150.0,1.93211650848389,0.0,0.0,4.45943164825439,0.0,0.430729687213898,851.010009765625,0.0,0.0834553688764572,8.15064334869385,39.3704719543457,52.0,0.721124768257141,-31.3813419342041,9.80835151672363,9.46119403839111,2.88884544372559,0.0,0.0,33.817928314209,0.0,4.83966255187988,-9.013108253479,6.0,0.0,0.0,0.0,-0.417630910873413,0.0,20.2299995422363,5.44846248626709,341.763519287109,0.0,0.0,272.412231445312,0.0,0.0,3.0,13.0456514358521,0.0,0.0,0.0,0.0,8.43072128295898,14.0,0.0,5.10906076431274,1.0,9.09090900421143,0.0680413842201233,1.00210154056549,0.207906678318977,3.0,0.0,4.80337953567505,3.59999990463257,0.175366476178169,11.0,3.35415959358215,2.21453285217285,0.0909090909090909,0.0,0.0,0.0,0.0,2.6792049407959,15.005425453186,0.122947536408901,0.0,0.0,1.46274888515472,-11.9604969024658,21.8641395568848,11.0,0.0,0.455902129411697,-3.43520212173462,0.0,11.7744693756104,1.04373681545258,11.3320922851562,0.196418553590775,1.83847367763519,15.6641836166382,4.0,2.72335362434387,5.45396900177002,14.9962759017944,41.9245223999023,0.0,2.77096581459045,2.4395,11.0,11.3283681869507,642.672729492188,7.87793493270874,0.0,52.0,708.489624023438,0.0,0.0,915.533935546875,4.78990936279297,31.7378597259521,0.0,1.69457316398621,795.748779296875,31.0,2.45000004768372,4.39344358444214,1.0,0.0,469.149505615234,2.98719000816345,0.0752622708678246,0.507493555545807,2.15188241004944,0.0,3.14734530448914,-0.0240425206720829,1.0,1.3444105386734,0.0,339.20947265625,0.0,-0.0120851658284664,0.0,0.915320217609406,-0.00141777843236923,0.109999425709248,0.5,0.0,-8.63958412082866e-05,302.39306640625,7.0,0.174703046679497,0.0,0.380860984325409,0.0,303.793579101562,5.0,0.0,22.0587596893311,3.21099996566772,0.0,0.103298239409924,95.0,0.0680413842201233,-0.0823367685079575,0.0,0.137754127383232,-0.0236481372267008,0.0,0.993793487548828,0.0,0.263627767562866,0.0,1.0,0.232307806611061,0.0,1.0,1.0,0.890000581741333,0.0,0.0,1.0,0.0,0.896701753139496,0.251859337091446,0.714741349220276,0.0,1.0,0.0342285186052322,16.4057140350342,0.0,20.23,1.0,0.0,0.0,130.257690429688,103.825561523438,0.0,4.97214126586914,0.0,0.0,0.0,0.0,1.65096366405487,6.83080291748047,0.863500475883484,0.0,0.0,5.79699420928955,0.0,0.0,44.9238014221191,0.179115906357765,0.0,0.0,0.0,0.0,15.9979438781738,1.0,0.769012808799744,4.0,47.3498
-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%2C1-2H3,6.0,339.502995491028,18.0,2.0,0.0,0.203916251659393,3.70840001106262,11.9985370635986,0.0,1.14019596576691,2.0,16.0555555555556,0.0,2.22813415527344,6.9632,2.0,3.0,3.04332137107849,4.56599286563615,4.0,612.0,3.2469265460968,6.0,0.0,5.16992521286011,0.0,13.7522306442261,535.090026855469,0.0,0.299434274435043,13.6370410919189,251.577392578125,86.0,0.16666667163372,-380.502593994141,0.383282005786896,9.89137744903564,1.83426427841187,6.0,0.0,98.1831283569336,0.0,1.24957597255707,-30.0180988311768,9.0,0.0,0.0,1.0,-0.309416651725769,0.0,82.4800033569336,5.01833963394165,377.080139160156,11.0,1.5,570.321411132812,3.0,0.0,2.0,22.7520236968994,0.0,0.0,0.0,0.0,13.7591485977173,26.0,0.0,8.41483306884766,6.0,16.0555553436279,0.0555555559694767,1.07250881195068,0.293864130973816,9.0,0.0,7.67812013626099,6.96320009231567,0.205950379371643,18.0,5.65634155273438,4.56599283218384,0.333333333333333,0.0,0.0,3.0,0.0,4.40707874298096,158.156021118164,0.0786467418074608,0.0,1.0,3.02868127822876,-239.205810546875,26.6932773590088,18.0,0.0,0.269451797008514,-18.8711032867432,1.0,55.5998229980469,1.80924606323242,38.3745613098145,1.007479429245,3.35823965072632,53.8121948242188,0.0,4.78171539306641,8.55709552764893,63.9124336242676,30.862024307251,0.0,6.22201204299927,5.3687,18.0,60.8240852355957,1099.60949707031,13.6315879821777,0.0,86.0,1237.93249511719,0.0,1.0,1656.39868164062,8.70742702484131,39.7507247924805,0.0,4.00743722915649,1641.51721191406,29.0,1.46000003814697,7.02948188781738,0.0,0.0,1381.26000976562,4.97243309020996,0.571382164955139,0.454656988382339,3.59452939033508,0.0,3.30192732810974,-0.443670034408569,0.800000011920929,1.83714950084686,0.0,597.795532226562,0.0,0.329808801412582,0.0,1.00972270965576,-0.25175353884697,0.0490919500589371,0.444444447755814,0.0,0.0662044435739517,125.502746582031,0.0,0.558323085308075,0.0,0.41608715057373,0.0,950.823974609375,8.0,0.0,52.7701225280762,4.17500019073486,0.0,0.400181949138641,247.0,0.0161374304443598,-0.605262100696564,0.0,0.0614824593067169,-0.0477495230734348,0.0,1.80055010318756,4.0,0.197927236557007,0.176776692271233,5.0,0.284517794847488,0.0,0.0,5.0,0.950908064842224,0.0,0.0,6.0,3.0,0.599818050861359,0.220616847276688,0.90720522403717,0.0,0.0,0.0361914448440075,47.7675933837891,0.0,82.48,0.0,0.0,0.0,237.054260253906,358.536834716797,1.0,14.3032302856445,0.0,0.0,0.0,0.0,0.57235711812973,3.48040437698364,1.41261446475983,0.0,0.0,1.25753450393677,0.111803397536278,0.0,79.4259033203125,0.112873218953609,3.0,0.0,0.0,0.0,34.971061706543,0.0,0.892308473587036,0.0,77.658
-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%29,12.0,307.185991287231,23.0,0.0,2.0,0.187189534306526,2.43659996986389,11.9973917007446,0.0,1.2705192565918,3.0,19.3263888888889,0.0,0.927522778511047,8.39273356401384,1.0,2.0,1.21761894226074,5.78566732412886,3.0,1252.0,1.21314382553101,12.0,0.0,5.52356195449829,0.0,5.93701934814453,1094.06005859375,0.0,0.437464028596878,17.5099544525146,268.000366210938,116.0,0.5,-492.835357666016,4.49398708343506,9.71243476867676,2.34158778190613,12.0,0.0,115.319862365723,0.0,2.70870018005371,-35.269416809082,11.0,0.0,0.200000002980232,0.0,-0.344735622406006,0.0,41.8199996948242,3.78590226173401,384.426544189453,16.0,0.0,706.935546875,0.0,0.0,2.0,24.9300479888916,0.0,1.0,0.0,3.0,17.0351696014404,33.0,0.0,10.7698755264282,5.0,19.3263893127441,0.16666667163372,0.679190397262573,0.229203000664711,4.0,0.0,10.6620225906372,8.39273357391357,0.207630321383476,24.0,7.0639533996582,5.78566741943359,0.208333333333333,0.0,0.0,3.0,0.0,6.11358737945557,174.850662231445,0.0387888140976429,0.0,0.0,4.64497089385986,-321.5390625,24.336311340332,24.0,0.0,0.281856507062912,-23.0107173919678,0.0,29.4150581359863,2.73689436912537,27.0740013122559,1.78992223739624,3.6280472278595,42.9639701843262,1.0,5.85896444320679,12.8174304962158,38.8159103393555,64.117790222168,0.0,8.01988983154297,5.1289,24.0,42.4468231201172,1224.83715820312,12.6327209472656,0.0,116.0,1398.60314941406,0.0,0.0,1875.19946289062,6.98101139068604,44.9636878967285,0.0,4.01333427429199,1855.22973632812,39.0,2.67000007629395,5.14271450042725,1.0,0.0,1701.35424804688,2.89777374267578,0.534758746623993,0.552684843540192,2.00633978843689,0.0,4.75006055831909,-0.315618097782135,0.833333313465118,1.20643925666809,0.16666667163372,588.309143066406,1.706374168396,0.0860730707645416,1.0,0.56406170129776,0.00443347822874784,0.0982758104801178,0.454545468091965,0.0,-0.175160065293312,116.426170349121,0.0,0.29854542016983,0.0,0.435977876186371,0.0,1199.77087402344,10.0,0.0,60.1994667053223,3.55100011825562,0.0,0.410774558782578,419.0,0.0555555559694767,-0.755387842655182,0.0,0.0515406094491482,-0.0540588013827801,0.0,2.67215824127197,4.0,0.226950168609619,0.288675129413605,3.0,0.497890949249268,0.0,1.0,3.0,0.90172415971756,0.0,0.117851130664349,5.0,1.0,0.589225471019745,0.299006134271622,1.0835474729538,0.0,1.0,0.0382112488150597,62.8719253540039,0.0,41.82,1.0,0.0,0.0,250.81022644043,461.223785400391,8.0,16.2650356292725,0.0,1.0,0.0,0.0,7.73910045623779,13.9592924118042,0.706757128238678,0.0,1.81076502799988,3.20463728904724,0.0134987309575081,0.0,89.8522033691406,0.0661965683102608,10.0,0.0,0.0,0.00389674794860184,19.0012588500977,1.0,0.799115002155304,1.0,82.4758
-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%29,12.0,301.614992141724,21.0,0.0,1.0,0.193226426839828,1.50849997997284,11.8500003814697,0.0,1.27498137950897,0.0,17.3553719008264,0.0,0.82417219877243,8.02222222222222,1.0,4.0,0.906366407871246,5.0,0.0,1020.0,0.894934296607971,12.0,0.0,5.39231729507446,0.0,2.27557229995728,541.070007324219,1.0,0.326115548610687,16.763786315918,313.963073730469,104.0,0.0,-558.933166503906,5.75600099563599,8.91384029388428,0.0,12.0,0.5,96.646484375,0.0,0.0,-47.9173469543457,12.0,0.0,0.0,0.0,-0.344065010547638,0.0,61.689998626709,4.51713180541992,261.296600341797,18.0,0.0,465.173645019531,1.0,0.0,0.0,28.5030651092529,0.0,0.0,0.0,2.0,15.4054126739502,30.0,0.0,9.96923446655273,4.0,17.3553714752197,0.151374712586403,0.888469755649567,0.156864285469055,6.0,0.0,9.14257907867432,8.0222225189209,0.317625373601913,22.0,6.93541383743286,5.0,0.181818181818182,0.0,0.0,3.0,0.0,5.85111379623413,180.610290527344,0.052999347448349,0.0,0.0,3.80189442634583,-321.53173828125,15.6028633117676,22.0,0.0,0.240658104419708,-27.5649185180664,0.0,33.9857559204102,2.36154246330261,26.4442329406738,1.27455353736877,3.00305604934692,39.0816497802734,0.0,5.14320707321167,13.245677947998,40.0517578125,183.030517578125,0.0,6.05717945098877,4.1549,22.0,39.5063323974609,1115.69921875,11.2339496612549,0.0,104.0,1262.02917480469,0.0,0.0,1647.515625,6.13524007797241,37.7391357421875,0.0,2.62963938713074,1555.09802246094,30.0,2.23000001907349,4.40555047988892,2.0,0.0,1260.04211425781,2.74128437042236,0.466754287481308,0.608605861663818,1.67415964603424,0.25,6.37222766876221,-0.269379913806915,1.0,1.02911341190338,0.0,392.229156494141,0.0,0.21894645690918,2.0,0.438368439674377,-0.349236398935318,0.318170249462128,0.5,0.0,0.270592927932739,-52.6664695739746,0.0,0.189631953835487,0.0,0.425717383623123,0.0,1024.10681152344,11.0,0.0,76.42041015625,1.90699994564056,0.0,0.54577624797821,408.0,0.0518340393900871,-0.971618950366974,0.0,0.075598880648613,-0.0832969024777412,0.0,1.59969234466553,5.0,0.183146074414253,0.0,4.0,0.235702261328697,0.0,1.0,4.0,0.681829750537872,0.0,0.0,4.0,0.0,0.45422375202179,0.342602282762527,0.808632433414459,0.0,2.0,0.0495481714606285,48.936092376709,0.0,61.69,2.0,0.0,0.0,150.313400268555,267.595642089844,7.0,16.3966636657715,0.0,1.0,0.0,0.0,4.9417290687561,12.8046846389771,0.539568066596985,0.0,0.0,3.51917481422424,0.0,0.0,80.7099990844727,0.0397772379219532,11.0,1.0,0.0,0.0,34.9688529968262,1.0,0.745951771736145,0.0,75.9945
-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%29,6.0,222.21199798584,16.0,1.0,0.0,0.175758108496666,1.9815000295639,11.8900003433228,1.0,1.38242161273956,2.0,14.0625,0.0,1.01815342903137,6.07438016528926,0.0,5.0,1.47036910057068,5.26446280991736,5.0,452.0,1.46226322650909,0.0,0.0,5.0,0.0,3.92634224891663,1281.06005859375,0.0,0.152118429541588,14.8090257644653,90.6321334838867,76.0,1.99859499931335,-146.570190429688,0.310590237379074,10.9997568130493,1.08712863922119,0.0,4.0612621307373,107.12735748291,0.0,3.76471042633057,-11.8673000335693,8.0,0.0,2.3676643371582,0.0,-0.284390568733215,0.0,,5.30563831329346,432.990661621094,4.0,0.0,700.232055664062,0.0,0.0,5.0,19.0919628143311,0.0,1.0,0.0,0.0,12.1817979812622,19.0,0.0,7.44200134277344,4.0,14.0625,0.0680413842201233,0.988475680351257,0.273313522338867,5.0,0.0,7.26689052581787,6.07438039779663,0.144337564706802,16.0,4.17532110214233,5.26446294784546,0.25,0.0,0.0,0.0,0.0,3.71286463737488,47.4570503234863,0.0667481943964958,0.0,0.0,2.59263896942139,-76.7474899291992,31.3837604522705,16.0,0.0,0.431341558694839,-6.2139892578125,0.0,23.9276924133301,1.95772755146027,21.0014228820801,1.15188384056091,1.77000296115875,29.411584854126,2.0,3.24501752853394,9.773042678833,24.499979019165,21.3235607147217,0.0,3.7614369392395,1.6576,16.0,28.7498378753662,1134.984375,11.5337657928467,0.0,76.0,1250.59533691406,0.0,1.0,1630.1513671875,6.87216854095459,41.336238861084,0.0,4.04750680923462,1489.47106933594,39.0,1.89999997615814,5.66419172286987,4.0,0.0,1391.44189453125,2.72152900695801,0.328258574008942,0.581019461154938,1.92604613304138,0.0,1.5,-0.335463553667068,0.600000023841858,1.23251724243164,0.0,502.299224853516,0.94494080543518,0.381152480840683,1.0,0.858242869377136,-0.371913105249405,0.040723130106926,0.375,0.0,0.259397923946381,342.358520507812,0.0,0.506593585014343,0.0,0.370060622692108,0.0,846.802185058594,7.0,0.0,30.959264755249,1.98599994182587,0.0,0.173086687922478,196.0,0.020833333954215,-0.279915601015091,0.0,0.0452491343021393,-0.0226638354361057,0.0,2.17303252220154,0.0,0.0939654260873795,0.353553384542465,5.0,0.0,0.0,0.0,5.0,0.959276854991913,0.0,0.0,4.0,0.0,0.826913297176361,0.244953706860542,1.33728325366974,0.0,2.0,0.0364612899720669,53.2177352905273,0.0,91.26,2.0,0.0,1.0,226.723785400391,366.657440185547,0.0,9.99698734283447,0.0,1.0,0.0,0.0,0.0,0.94494080543518,1.55484712123871,0.0,0.16666667163372,0.596927344799042,0.25,0.0,67.3699035644531,0.0,0.0,4.0,0.0,0.0,31.9720726013184,0.0,0.772924661636353,0.0,67.6434
-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%2C1-5H3,6.0,258.167993545532,20.0,1.0,2.0,0.209462150931358,0.866400003433228,11.8900003433228,0.0,1.24536991119385,3.0,18.05,0.0,1.35819792747498,8.44444444444444,2.0,5.0,2.019127368927,4.49632653061224,4.0,754.0,2.47780919075012,6.0,0.0,5.32192802429199,0.0,0.750648975372314,1301.05004882812,2.0,0.279260575771332,12.8555965423584,168.323318481445,94.0,1.71250033378601,-301.153961181641,3.99074840545654,11.2283430099487,4.37438154220581,6.0,0.0,128.601257324219,0.0,8.9466781616211,-26.0333633422852,8.0,0.0,0.0,0.0,-0.374831587076187,0.0,55.8400001525879,4.61805820465088,444.421417236328,9.0,0.16666667163372,795.132080078125,0.0,0.0,5.0,22.6712551116943,0.0,0.0,0.0,0.0,15.2840929031372,32.0,0.0,9.43395805358887,7.0,18.0499992370605,0.0680413842201233,2.29960417747498,0.381935507059097,12.0,0.0,8.05078029632568,8.44444465637207,0.175366476178169,20.0,6.62723159790039,4.4963264465332,0.35,0.0,0.0,0.0,0.0,5.11328125,103.139228820801,0.178879618644714,0.0,0.0,3.59598755836487,-184.530502319336,30.6853466033936,20.0,1.0,0.455589383840561,-15.9518060684204,0.0,23.4578647613525,2.13680672645569,22.4911079406738,1.07108044624329,3.47563576698303,30.4872283935547,1.0,5.68105602264404,5.64598369598389,36.760066986084,75.6126937866211,0.0,8.44493675231934,1.8443,20.0,38.1515693664551,1216.58874511719,12.5967149734497,0.0,94.0,1395.40124511719,0.0,0.0,1912.32104492188,6.38655233383179,44.7106513977051,0.0,4.91000843048096,2129.93041992188,41.0,2.55999994277954,4.63630247116089,0.0,0.0,2010.90954589844,3.14649605751038,0.675135433673859,0.432690531015396,2.18896913528442,0.200000002980232,6.67872285842896,-0.401711314916611,1.0,1.27129185199738,1.09204828739166,537.132019042969,0.0,-0.046521820127964,2.0,0.611510455608368,0.33311465382576,0.123399987816811,0.5,0.0,-0.333760142326355,276.098083496094,0.0,0.249587744474411,0.0,0.357090026140213,0.0,1096.28601074219,7.0,0.0,48.7046203613281,0.82099997997284,0.0,0.274703830480576,244.0,0.0240562614053488,-0.491483569145203,0.0,0.0588708110153675,-0.0424864739179611,0.0,1.35748136043549,3.0,0.156036093831062,0.0,5.0,0.472972095012665,0.0,0.0,5.0,0.87660002708435,0.0,0.0,7.0,2.0,0.725296199321747,0.0793886631727219,1.29765629768372,0.0,0.0,0.0369995124638081,51.9964332580566,0.0,55.84,0.0,0.0,0.0,272.316864013672,487.213012695312,3.0,13.8916921615601,0.0,0.0,0.0,0.0,2.31898379325867,8.05601978302002,0.65088826417923,0.0,0.0,1.08447456359863,0.0,0.0,79.3767013549805,0.153112486004829,4.0,0.0,0.0,0.0,15.9979314804077,0.0,0.79919421672821,1.0,76.756
-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%29,6.0,206.139995574951,16.0,0.0,0.0,0.21660353243351,0.404100000858307,11.9934053421021,0.0,1.27479696273804,0.0,14.0625,0.0,0.40736648440361,7.35,0.0,4.0,0.394677221775055,5.77777777777778,0.0,500.0,0.419073104858398,6.0,0.0,5.0,0.0,0.163296803832054,721.049987792969,0.0,0.283323168754578,16.7428436279297,137.510070800781,72.0,0.512992799282074,-206.5908203125,4.6449728012085,8.82687091827393,2.96148872375488,6.0,0.16666667163372,99.5336074829102,0.0,1.81985867023468,-19.3480911254883,10.0,0.5,0.0,0.0,-0.325512439012527,0.0,57.4199981689453,4.67467164993286,377.661102294922,13.0,0.0,567.386169433594,0.0,0.0,3.0,24.8447513580322,0.0,0.0,0.0,0.0,11.9662551879883,18.0,0.0,7.61339235305786,4.0,14.0625,0.0833333358168602,0.84966629743576,0.171902775764465,5.0,0.0,6.61897611618042,7.34999990463257,0.117851130664349,16.0,4.47630262374878,5.77777767181396,0.25,0.0,0.0,0.0,0.0,3.18331098556519,70.8412246704102,0.0507480278611183,0.0,0.0,2.54541063308716,-106.429634094238,22.9341049194336,16.0,1.0,0.299991250038147,-9.96757888793945,0.0,18.6289024353027,1.54065799713135,18.1595726013184,1.03473269939423,1.53058302402496,23.237943649292,0.0,1.89444768428802,13.0150365829468,20.6575717926025,93.1988525390625,0.0,2.42195320129395,1.8306,16.0,18.3806686401367,782.190612792969,9.58385372161865,0.0,72.0,842.194885253906,0.0,0.0,1031.74621582031,4.75847434997559,34.2658958435059,0.0,2.87814140319824,935.954772949219,31.0,2.11999988555908,3.31377935409546,1.0,0.0,803.711669921875,1.65579080581665,0.436180055141449,0.583379983901978,0.96049278974533,0.0,1.19055080413818,-0.383918553590775,1.0,0.639119148254395,0.5,421.972320556641,0.0,0.294630765914917,1.0,0.280723690986633,-0.179339334368706,0.180908530950546,0.5,0.0,0.0879173949360847,240.151031494141,0.0,0.151393130421638,0.0,0.391425669193268,0.0,773.976989746094,9.0,0.0,44.1928443908691,1.4099999666214,0.0,0.266921132802963,238.0,0.0277777779847383,-0.401013940572739,0.0,0.0237628296017647,-0.037556629627943,0.0,1.10517168045044,2.0,0.18855020403862,0.0,5.0,0.0,1.0,1.0,5.0,0.819091498851776,1.0,0.0,4.0,1.0,0.733078896999359,0.333011895418167,1.10135471820831,0.0,1.0,0.0482262037694454,50.9630126953125,0.0,57.42,1.0,0.0,0.0,194.560104370117,292.300994873047,4.0,12.7992992401123,0.0,2.0,0.0,0.0,4.32963848114014,6.45510816574097,0.44160071015358,0.0,0.0,1.06733691692352,0.0,0.0,66.2997970581055,0.0,6.0,0.0,0.0,0.0,15.9959230422974,1.0,0.973190546035767,0.0,64.8968
-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%29,6.0,272.56299495697,18.0,0.0,1.0,0.200762391090393,2.24810004234314,11.8900003433228,0.0,1.60560345649719,0.0,16.0555555555556,0.0,2.02742528915405,5.96982167352538,0.0,3.0,2.00426173210144,4.26666666666667,3.0,622.0,2.23486733436584,6.0,0.0,5.16992521286011,0.0,5.05395364761353,1063.06005859375,1.0,0.392335653305054,15.5447416305542,178.206512451172,90.0,1.89207994937897,-263.279327392578,1.91535747051239,10.037389755249,3.66545391082764,6.0,0.0,107.245498657227,0.0,3.71132397651672,-25.9075183868408,9.0,0.0,2.17637634277344,0.0,-0.296695500612259,0.0,57.3699989318848,3.64516091346741,437.532043457031,11.0,0.5,646.402465820312,1.0,0.0,5.0,28.5508003234863,0.0,1.0,0.0,0.0,13.9746913909912,27.0,0.0,8.21547412872314,5.0,16.0555553436279,0.0680413842201233,1.39281821250916,0.167623966932297,7.0,0.0,8.33525562286377,5.96982145309448,0.150174587965012,18.0,6.03379964828491,4.26666688919067,0.277777777777778,0.0,0.0,1.0,0.0,3.7203311920166,109.728622436523,0.0896006003022194,0.0,1.0,2.9945707321167,-162.111221313477,34.1209335327148,18.0,0.0,0.449523508548737,-15.9522571563721,0.0,34.0465621948242,1.77472567558289,30.0952663421631,1.06855046749115,4.54256200790405,40.2879829406738,0.0,5.17491149902344,11.5462522506714,40.314338684082,87.6478271484375,0.0,6.12032604217529,3.9902,18.0,37.6660423278809,977.977600097656,12.2618455886841,0.0,90.0,1108.44079589844,0.0,0.0,1537.60034179688,6.32492589950562,43.1050682067871,0.0,2.60567140579224,1455.75073242188,37.0,2.11999988555908,5.79555225372314,1.0,0.0,1159.6171875,3.19294619560242,0.471000880002975,0.676446437835693,1.76651644706726,0.0,1.65096366405487,-0.453077703714371,0.800000011920929,1.22604632377625,1.0,528.090759277344,1.31037068367004,0.407260537147522,0.0,0.592036783695221,-0.195565566420555,0.14234584569931,0.444444447755814,0.0,-0.0654670000076294,259.325531005859,0.0,0.33039590716362,0.0,0.479633510112762,0.0,909.681823730469,8.0,0.0,54.4583206176758,2.49900007247925,0.0,0.289419114589691,248.0,0.0240562614053488,-0.427582949399948,0.0,0.0491262935101986,-0.042075514793396,0.0,2.83950853347778,3.0,0.265532582998276,0.465451836585999,4.0,0.550863802433014,0.0,0.0,4.0,0.85765415430069,0.0,0.144337564706802,5.0,2.0,0.710580885410309,0.307081580162048,1.04980027675629,0.0,1.0,0.046368382871151,49.7967948913574,0.0,57.37,1.0,1.0,0.0,269.405334472656,398.014923095703,3.0,17.5798282623291,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,1.76937770843506,0.0,1.31037068367004,6.13390064239502,0.272833198308945,0.0,76.4582977294922,0.288575828075409,5.0,1.0,0.0,0.0833333358168602,34.9688529968262,0.0,0.791192770004272,0.0,74.4552
-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%2C13H2,17.0,319.689992904663,24.0,5.0,2.0,0.164487555623055,1.76900005340576,11.8500003814697,0.0,1.30295634269714,4.0,18.7810650887574,1.0,1.75826609134674,9.08734693877551,0.0,4.0,2.29368257522583,5.01925925925926,1.0,1341.0,2.4710488319397,12.0,0.0,5.58496236801147,1.0,3.12936091423035,1657.05004882812,0.0,0.128456085920334,15.6042709350586,264.272796630859,122.0,0.0,-465.012115478516,2.37867832183838,12.5454902648926,0.0,12.0,0.5,153.605117797852,0.0,0.0,-35.4389152526855,11.0,1.41421353816986,0.0,0.0,-0.289559066295624,0.0,,5.31536197662354,405.720886230469,6.0,0.0,713.902954101562,1.0,0.0,0.0,27.7482891082764,0.0,1.0,0.0,0.0,16.8302154541016,34.0,0.144337564706802,11.7162752151489,6.0,18.7810649871826,0.287457466125488,1.89385735988617,0.25492262840271,6.0,0.0,10.0700387954712,9.08734703063965,0.244320973753929,26.0,8.53117275238037,5.01925945281982,0.230769230769231,0.0,0.0,1.0,0.0,6.69637727737427,177.061111450195,0.121367886662483,0.0,0.0,5.12962818145752,-311.55517578125,26.0173473358154,26.0,1.0,0.401559710502625,-23.7438488006592,0.0,33.1527061462402,3.20806431770325,29.308837890625,2.2046582698822,3.41798567771912,40.4543762207031,0.0,5.31826782226562,9.73253154754639,39.2329559326172,75.7516555786133,0.0,6.4819278717041,4.02588,26.0,36.9735794067383,1720.64086914062,14.2600069046021,0.0,122.0,1991.37036132812,0.365148365497589,1.0,2708.82958984375,8.49998664855957,54.0226516723633,0.0,3.97788190841675,2660.06323242188,45.0,3.0,6.5637903213501,2.0,0.25,2493.31762695312,4.73718118667603,0.294212251901627,0.438490390777588,3.21455359458923,0.0,0.685006737709045,-0.133300393819809,0.833333313465118,2.22136640548706,0.0,594.242065429688,1.14471423625946,-0.0021117920987308,0.0,1.28171324729919,-0.0507647804915905,0.113063231110573,0.454545468091965,0.0,0.0489035360515118,141.448089599609,0.0,0.766956984996796,0.0,0.462906271219254,0.0,1178.9150390625,10.0,0.0,63.1872024536133,2.70199990272522,0.0559016987681389,0.394440740346909,456.0,0.099381260573864,-0.694054484367371,0.0,0.0869406387209892,-0.052894402295351,0.0,1.45105040073395,3.0,0.081189252436161,0.102062076330185,3.0,0.216506347060204,0.0,0.0,4.0,0.886936783790588,0.0,0.0510310381650925,6.0,0.0,0.605559289455414,0.217782109975815,1.06553685665131,0.0,0.0,0.0414157472550869,64.6804275512695,0.0,54.5,0.0,1.0,0.0,271.830444335938,478.310455322266,9.0,18.591178894043,0.0,0.0,0.0,0.0,25.4285526275635,12.8416290283203,0.928746819496155,0.0,5.84407377243042,0.183199405670166,0.0625,0.0,105.415496826172,0.100592233240604,10.0,2.0,1.0,0.020833333954215,34.9688529968262,0.0,0.874534785747528,2.0,93.528
-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%29,12.0,350.614990234375,24.0,0.0,1.0,0.148889571428299,2.0378999710083,11.9884796142578,0.0,1.34284281730652,3.0,20.3136,0.0,1.11066746711731,8.5895061728395,3.0,3.0,1.081822514534,6.0464009518144,2.0,1565.0,1.20987808704376,12.0,0.0,5.58496236801147,0.0,4.15303659439087,744.090026855469,1.0,0.418230891227722,20.6387825012207,364.074859619141,122.0,0.0,-812.404235839844,0.962526738643646,9.36573600769043,1.02598559856415,12.0,0.0,117.829544067383,0.0,1.61683428287506,-59.9479331970215,14.0,0.0,0.0833333358168602,0.0,-0.334130376577377,0.0,,3.57295894622803,254.210021972656,14.0,0.200000002980232,567.24951171875,1.0,0.0,1.0,17.547025680542,0.0,1.0,0.0,3.0,17.9054126739502,35.0,0.0,11.163722038269,6.0,20.3136005401611,0.151374712586403,1.05673038959503,0.103270255029202,6.0,0.0,11.1928215026855,8.58950614929199,0.268025726079941,25.0,8.01730346679688,6.04640102386475,0.24,0.0,0.0,4.0,0.0,5.52457904815674,225.101989746094,0.0512011982500553,0.0,0.0,4.73503637313843,-502.297241210938,22.1642761230469,25.0,0.0,0.324270039796829,-37.0648994445801,1.0,39.6767501831055,2.91460776329041,31.0220146179199,2.07380795478821,4.80073833465576,50.8040962219238,1.0,5.08550453186035,17.4506797790527,50.5209350585938,120.478515625,0.0,7.05280017852783,3.0633,25.0,41.1273612976074,1192.13110351562,12.9284105300903,0.0,122.0,1363.19921875,0.0,1.0,1837.49987792969,6.94492292404175,41.8937225341797,1.0,2.13137221336365,1791.27563476562,35.0,2.11999988555908,5.08771133422852,1.0,0.0,1477.74194335938,3.10441184043884,0.851589143276215,0.592855215072632,1.81282818317413,0.5,5.04042720794678,-0.439231991767883,1.0,1.19936168193817,0.81649661064148,497.806365966797,1.38199138641357,-0.0518971160054207,1.0,0.543087422847748,0.075936384499073,0.194859236478806,0.5,0.0,-0.0255056992173195,-109.864837646484,0.0,0.304241746664047,0.0,0.425717622041702,0.0,1379.65380859375,13.0,0.0,77.4949569702148,2.6470000743866,0.0,0.588846445083618,535.0,0.0464116781949997,-1.31396424770355,0.0,0.0607335232198238,-0.0969584360718727,0.0,2.8900158405304,5.0,0.187391191720963,0.288675129413605,4.0,0.786566078662872,0.0,0.0,5.0,0.805140793323517,0.0,0.144337564706802,6.0,2.0,0.411153554916382,0.384146422147751,0.917456567287445,0.0,0.0,0.0283801611512899,57.8868446350098,0.0,71.48,1.0,0.0,0.0,157.174209594727,350.721801757812,6.0,10.8490600585938,0.0,0.0,0.0,0.0,4.55375957489014,12.6744508743286,0.733419120311737,0.0,1.24473977088928,0.0,0.0134987309575081,0.0,85.4498977661133,0.0871115773916245,8.0,0.0,0.0,0.00449957698583603,34.9688529968262,1.0,0.891068935394287,1.0,76.5485
-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%29,6.0,209.010994911194,13.0,1.0,0.0,0.359549582004547,1.6985000371933,11.9985370635986,0.0,1.55948281288147,3.0,11.0769230769231,0.0,0.960093557834625,5.0242214532872,1.0,2.0,0.797893106937408,3.32409972299169,1.0,262.0,0.88656210899353,6.0,0.0,4.70043992996216,0.0,2.88490223884583,328.040008544922,,0.144404903054237,9.03914737701416,213.059616088867,60.0,0.0,-206.208221435547,12.4308309555054,9.72548866271973,1.14297616481781,6.0,0.0,32.2823944091797,0.0,0.934275984764099,-32.8010597229004,8.0,0.0,0.0,,-0.348026484251022,0.0,32.5900001525879,5.09210109710693,194.414123535156,9.0,0.0,188.162307739258,,0.0,1.0,11.7336311340332,0.0,0.0,0.0,,9.8449354171753,16.0,0.0,6.13022899627686,2.0,11.0769233703613,0.0680413842201233,0.515447735786438,0.20678474009037,5.0,0.0,5.38276815414429,5.02422142028809,0.184195280075073,13.0,4.13940525054932,3.32409977912903,0.153846153846154,,0.0,2.0,0.0,2.60883259773254,86.8162002563477,0.0570239312946796,0.0,,2.00753474235535,-84.0244369506836,11.9988632202148,13.0,0.0,0.431149035692215,-13.3655710220337,0.0,29.559965133667,1.16523063182831,17.5679378509521,0.663434386253357,1.94286894798279,26.1910629272461,0.0,2.12706422805786,6.65454196929932,32.6824417114258,65.9130859375,,2.76955556869507,3.9914,13.0,18.1761169433594,780.319885253906,8.60137176513672,0.0,60.0,855.311401367188,0.0,0.0,1078.45239257812,4.60340785980225,28.1031360626221,0.0,1.8691577911377,948.019287109375,22.0,2.00999999046326,3.29439663887024,1.0,0.0,621.462097167969,2.21659779548645,0.186987280845642,0.569716691970825,1.07499957084656,0.0,2.40685200691223,-0.0831747055053711,1.0,0.706988573074341,0.0,341.560668945312,0.0,-0.00109663745388389,1.0,0.341370403766632,-0.022501839324832,0.161760315299034,0.5,0.0,0.0105084888637066,-18.6455001831055,1.0,0.169737562537193,0.0,0.558617055416107,0.0,394.370544433594,7.0,0.0,44.5346908569336,2.10400009155273,0.0,0.522879362106323,155.0,0.0240562614053488,-0.50606507062912,,0.0653127580881119,-0.0804985910654068,,0.964203774929047,3.0,0.226403653621674,0.0,2.0,0.16666667163372,0.0,1.0,2.0,0.838239669799805,0.0,0.0,2.0,,0.477120608091354,0.302143484354019,0.461777746677399,0.0,1.0,0.0287960413843393,16.8319091796875,,32.59,1.0,0.0,,79.2186508178711,76.6712036132812,3.0,4.78114652633667,,1.0,0.0,,2.14426136016846,7.57937431335449,0.472573101520538,0.0,0.0,3.74135875701904,0.0,0.0,58.6402015686035,0.107142858207226,6.0,0.0,0.0,0.0,34.9701538085938,,0.809719264507294,1.0,56.4768
-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%2C1-3H3,12.0,389.223989486694,29.0,1.0,4.0,0.136350870132446,2.73810005187988,11.9973793029785,0.0,1.23613631725311,2.0,25.2622222222222,0.0,1.31620895862579,12.1427721594289,1.0,2.0,1.49905526638031,7.5712,3.0,2512.0,1.612144947052,12.0,0.0,5.85798120498657,0.0,7.49719142913818,1589.08996582031,1.0,0.436831027269363,21.9592418670654,297.051635742188,142.0,0.355689316987991,-683.782958984375,0.368896216154099,10.4196319580078,3.95035934448242,12.0,0.16666667163372,283.595550537109,0.0,4.21094274520874,-40.8518905639648,14.0,0.0,0.317323595285416,0.0,-0.31399068236351,0.0,69.4800033569336,3.60817074775696,413.506774902344,12.0,0.57235711812973,951.850891113281,0.0,0.0,3.0,23.4082660675049,0.0,1.0,0.0,3.0,21.4409465789795,44.0,0.0,13.7734050750732,9.0,25.2622222900391,0.16666667163372,2.33454632759094,0.191016808152199,8.0,0.0,12.4442749023438,12.1427717208862,0.196817278862,30.0,9.49330711364746,7.57119989395142,0.3,0.0,0.0,3.0,0.0,7.18378400802612,211.072555541992,0.106312692165375,0.0,0.0,5.76849460601807,-485.867736816406,31.0859336853027,30.0,0.0,0.352955371141434,-29.0276546478271,0.0,37.3239860534668,3.61281490325928,34.8451194763184,2.32803773880005,4.7967700958252,50.6835289001465,0.0,6.49916553497314,15.4301118850708,52.4173965454102,52.6717376708984,0.0,8.71041011810303,4.1697,30.0,53.022144317627,1548.13269042969,15.9872226715088,0.0,142.0,1767.92236328125,0.0,0.0,2355.9296875,8.39499950408936,54.9480667114258,0.0,4.19458436965942,2468.00170898438,48.0,2.67000007629395,5.7998948097229,0.0,0.0,2231.24951171875,3.86300849914551,0.818706035614014,0.512183308601379,2.43346571922302,0.0,5.81609010696411,-0.407630890607834,1.0,1.55989801883698,0.825481832027435,657.886657714844,1.36134612560272,-0.061580378562212,3.0,0.764832019805908,0.0359046123921871,0.0741272419691086,0.5,0.0,0.20310840010643,116.455116271973,0.0,0.381192266941071,0.0,0.370997667312622,0.0,1635.63391113281,13.0,0.0,64.2601547241211,3.72699999809265,0.0,0.418053805828094,668.0,0.0555555559694767,-0.962317764759064,0.0,0.0613085217773914,-0.057492658495903,0.0,2.58726644515991,4.0,0.181009367108345,0.288675129413605,6.0,0.770685791969299,0.0,0.0,6.0,0.92587274312973,0.0,0.144337564706802,9.0,3.0,0.581946194171906,0.27700287103653,1.33958148956299,0.0,0.0,0.0329434797167778,110.537673950195,0.0,69.48,0.0,0.0,0.0,293.820709228516,676.345703125,8.0,16.6329402923584,0.0,2.0,0.0,0.0,8.61584568023682,15.8731393814087,0.684409618377686,0.0,1.69659698009491,0.0,0.0134987309575081,0.0,107.731903076172,0.127899244427681,10.0,0.0,0.0,0.00449957698583603,19.0012626647949,0.0,0.892799735069275,0.0,100.448
-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%29,6.0,190.140995979309,15.0,4.0,0.0,0.259942978620529,-1.24339997768402,11.9962329864502,1.0,1.20617115497589,4.0,13.0666666666667,0.0,0.963741898536682,6.55401662049861,0.0,4.0,1.29813599586487,3.8109640831758,5.0,390.0,1.38711190223694,0.0,0.0,4.90689039230347,0.0,1.54604351520538,1234.0400390625,0.0,0.150239497423172,14.1120643615723,90.0138473510742,68.0,0.421716332435608,-130.64289855957,7.56574392318726,9.86914920806885,3.18555998802185,0.0,1.5,82.1908111572266,0.0,3.28384494781494,-18.6266784667969,10.0,0.0,0.0,0.0,-0.400744020938873,1.0,,5.20491313934326,440.589233398438,4.0,0.0,639.45556640625,0.0,0.0,3.0,21.3314018249512,0.0,0.0,0.0,0.0,11.2591485977173,20.0,0.0,7.18507051467896,4.0,13.0666666030884,0.0555555559694767,1.2891663312912,0.148809745907784,4.0,0.0,5.88675594329834,6.55401659011841,0.189678534865379,15.0,4.45997476577759,3.81096410751343,0.266666666666667,0.0,0.0,0.0,0.0,3.71103000640869,47.7616233825684,0.0913520753383636,0.0,0.0,2.44783616065979,-69.3195266723633,27.7837600708008,15.0,0.0,0.413027673959732,-9.88337326049805,0.0,16.8544330596924,1.82431471347809,16.3292026519775,0.743387579917908,1.81854486465454,21.6302623748779,3.0,3.08989310264587,10.7228851318359,22.3257579803467,71.1999893188477,0.0,3.77645373344421,1.6869,15.0,20.9344120025635,874.467224121094,9.95490550994873,0.0,68.0,963.383728027344,0.0,1.0,1234.15881347656,5.9418625831604,38.7982406616211,0.0,2.10001277923584,1230.81616210938,38.0,2.23000001907349,4.15121936798096,3.0,0.0,967.309692382812,2.90400981903076,0.266136974096298,0.442089974880219,1.98200595378876,0.0,3.53277564048767,-0.200005933642387,1.0,1.24642074108124,0.0,459.403076171875,0.0,0.186295419931412,1.0,0.787663698196411,-0.198853492736816,0.134186923503876,0.5,0.0,0.0895030573010445,350.575378417969,2.0,0.294696837663651,0.0,0.351053565740585,0.0,770.098510742188,9.0,0.0,39.958080291748,2.58200001716614,0.0,0.169644415378571,207.0,0.0240562614053488,-0.246215879917145,0.0,0.0625831782817841,-0.0351047329604626,0.0,0.811611413955688,0.0,0.145979359745979,0.0,3.0,0.19245009124279,0.0,0.0,3.0,0.865813076496124,0.0,0.0,4.0,0.0,0.83035558462143,0.31987863779068,1.20514869689941,0.0,2.0,0.0402021855115891,39.0490455627441,0.0,61.27,2.0,0.0,0.0,233.77799987793,339.297088623047,0.0,11.3185081481934,0.0,1.0,0.0,0.0,2.02732348442078,5.19102096557617,0.433186739683151,0.0,0.0,2.87736177444458,0.0,0.0,55.0186004638672,0.098470412194729,0.0,2.0,0.0,0.0,15.9979457855225,1.0,0.733306705951691,4.0,59.7055
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.0,362.311002731323,19.0,5.0,0.0,0.20419605076313,4.13350009918213,11.8900003433228,0.0,1.32927787303925,2.0,19.0,0.0,6.58407163619995,9.8336483931947,0.0,4.0,11.3550128936768,8.0,8.0,792.0,11.9540205001831,0.0,0.0,5.24792766571045,0.0,17.085823059082,1258.09997558594,0.0,0.220429271459579,20.7864303588867,121.741226196289,82.0,0.711378633975983,-191.7392578125,1.11071693897247,12.2822151184082,4.36259603500366,0.0,0.0,218.197189331055,0.0,0.0,-14.8384742736816,10.0,0.0,0.0,2.0,-0.322603464126587,0.0,171.320007324219,5.30952310562134,545.984069824219,4.0,1.44224953651428,859.910766601562,0.0,0.0,4.0,16.1596050262451,0.0,0.0,0.0,0.0,14.7781744003296,24.0,0.0,8.94974708557129,12.0,19.0,0.0,2.14323043823242,0.15661033987999,19.0,0.0,7.47487354278564,9.83364868164062,0.0,18.0,4.97487354278564,8.0,0.666666666666667,0.0,0.0,0.0,0.0,4.10615539550781,81.2896957397461,0.103107191622257,0.0,2.0,1.78033006191254,-128.029159545898,44.3945541381836,18.0,0.0,0.330487072467804,-9.90802478790283,0.0,57.9097175598145,1.29549515247345,55.9487342834473,0.603553414344788,2.87132024765015,74.1847991943359,0.0,4.62132024765015,15.3878297805786,61.4398422241211,34.9453163146973,0.0,3.32582521438599,6.3065,18.0,67.8181686401367,1357.98132324219,16.7507877349854,0.0,82.0,1475.92126464844,0.0,0.0,1821.19775390625,14.4787397384644,52.5774459838867,0.0,3.2553699016571,1820.50048828125,41.0,1.35000002384186,15.9270429611206,0.0,0.0,1649.79467773438,13.5658483505249,0.595385253429413,0.613305628299713,13.7110996246338,0.0,0.0,-0.470932185649872,1.0,11.2262506484985,0.0,632.779968261719,0.0,0.397346585988998,0.0,12.0262660980225,-0.366467952728271,0.0523348711431026,0.5,0.0,0.186016753315926,424.242858886719,0.0,6.70454072952271,0.0,0.385485231876373,0.0,1051.65002441406,9.0,0.0,30.9980792999268,4.97800016403198,0.0,0.182322308421135,282.0,0.0,-0.287152916193008,0.0,0.0,-0.0222224220633507,0.0,1.85355341434479,0.0,0.139213547110558,0.353553384542465,8.0,0.0,0.0,0.0,8.0,0.94766515493393,0.0,0.0,12.0,4.0,0.817677676677704,0.305211842060089,1.28782105445862,1.0,0.0,0.0242009777575731,90.0497512817383,0.0,171.32,0.0,0.0,2.0,364.5673828125,574.184143066406,0.0,10.7901773452759,0.0,0.0,0.0,0.0,1.89464569091797,0.0,4.38178062438965,0.0,0.0,0.245409294962883,0.670820415019989,0.0,95.0817031860352,0.0,0.0,0.0,0.0,0.0,31.9750823974609,0.0,0.882901430130005,0.0,95.575
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.0,288.541995048523,16.0,1.0,0.0,0.241823896765709,2.40720009803772,11.9985313415527,0.0,1.4773496389389,3.0,16.0,0.0,2.4761700630188,7.35,1.0,2.0,3.21433639526367,5.77777777777778,5.0,478.0,2.6402428150177,0.0,0.0,5.0,0.0,5.79461193084717,721.059997558594,1.0,0.262066811323166,12.2110576629639,245.903350830078,70.0,1.88988161087036,-271.909393310547,3.41588759422302,11.4030170440674,0.800000011920929,0.0,0.0,81.3176040649414,0.0,6.10283517837524,-27.9206581115723,8.0,0.0,0.0,0.0,-0.267477780580521,0.0,45.6100006103516,6.35272932052612,296.850616455078,3.0,0.0,328.244720458984,3.0,0.0,4.0,13.5169019699097,0.0,0.0,0.0,0.0,12.8783149719238,21.0,0.0,7.26863193511963,6.0,16.0,0.0,1.51395452022552,0.21284282207489,16.0,0.0,6.84131908416748,7.34999990463257,0.0,15.0,4.41208791732788,5.77777767181396,0.4,0.0,0.0,3.0,0.0,3.13549852371216,133.465026855469,0.123982265591621,0.0,0.0,1.10313367843628,-147.57991027832,23.9693126678467,15.0,1.0,0.53665965795517,-15.1540479660034,0.0,46.4004707336426,0.70104455947876,25.0254306793213,0.478822350502014,3.04986238479614,43.0775604248047,2.0,4.11481142044067,8.09806728363037,53.3813018798828,16.9558963775635,0.0,3.35990405082703,4.8439,15.0,44.2185325622559,1268.05029296875,12.8436946868896,0.0,70.0,1361.08178710938,0.0,0.0,1662.412109375,7.03632116317749,39.6106872558594,0.0,2.59903597831726,1628.32788085938,32.0,1.89999997615814,6.14688587188721,0.0,0.0,1375.48559570312,3.87249732017517,0.303102254867554,0.415703356266022,2.69311714172363,0.0,3.20884418487549,-0.192894443869591,1.0,1.10713028907776,0.0,525.798095703125,0.0,0.101045526564121,3.0,0.616293370723724,-0.0436875633895397,0.0312404818832874,0.5,0.0,-0.0335948430001736,50.9472732543945,0.0,0.492122799158096,0.0,0.524986624717712,0.0,600.154113769531,7.0,0.0,41.4375610351562,3.82399988174438,0.0,0.45306596159935,193.0,0.0,-0.500980913639069,0.0,0.0,-0.0514425672590733,0.0,1.58251559734344,0.0,0.236914500594139,0.0,3.0,0.536491930484772,0.0,0.0,3.0,0.968759536743164,0.0,0.0,6.0,0.0,0.546934068202972,0.247381180524826,0.604776203632355,0.0,0.0,0.0249042902141809,37.2420959472656,0.0,45.61,0.0,0.0,1.0,161.11686706543,178.156127929688,0.0,7.33635234832764,0.0,0.0,0.0,0.0,0.0,2.17637634277344,1.22461128234863,0.0,0.0,0.670557737350464,0.0,0.0,75.6871032714844,0.444055199623108,1.0,0.0,0.0,0.0,34.9710578918457,0.0,0.735301077365875,2.0,74.55
-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,18.0,295.087993621826,20.0,0.0,2.0,0.110368110239506,2.19980001449585,11.9985179901123,0.0,1.22978389263153,0.0,14.9173553719008,0.0,1.19823515415192,6.84,2.0,4.0,1.44020092487335,3.4425,0.0,852.0,1.44028222560883,18.0,0.0,5.32192802429199,0.0,4.83911991119385,520.059997558594,0.0,0.206400826573372,18.8772163391113,374.680053710938,104.0,0.0,-440.081817626953,6.47972106933594,10.106162071228,0.0,18.0,3.30192732810974,58.5188446044922,0.0,0.0,-34.1265907287598,11.0,0.0,0.0,0.0,-0.176254794001579,0.0,,6.6029167175293,246.310485839844,18.0,0.0,289.304870605469,2.0,0.0,0.0,16.7039451599121,0.0,0.0,0.0,0.0,13.9493827819824,31.0,0.0,9.75401973724365,2.0,14.9173555374146,0.25,0.107417851686478,0.10751548409462,0.0,0.0,8.52605056762695,6.84000015258789,0.359116762876511,22.0,7.38314485549927,3.44250011444092,0.0909090909090909,0.0,0.0,2.0,0.0,6.09181356430054,232.672760009766,0.00569034367799759,0.0,0.0,4.80068922042847,-273.286651611328,12.2256555557251,22.0,0.0,0.159260347485542,-21.192289352417,4.0,36.8654594421387,2.78136515617371,27.2881927490234,2.08330392837524,2.88035488128662,39.8564071655273,0.0,4.62608289718628,16.7402057647705,45.4246215820312,8.491135597229,0.0,6.07457494735718,3.9074,22.0,42.3315277099609,1337.90588378906,11.675443649292,0.0,104.0,1548.69799804688,0.0,1.0,2093.9970703125,6.58302116394043,38.7343444824219,0.0,2.02959322929382,2063.58349609375,28.0,2.33999991416931,4.8213062286377,0.0,0.0,1622.25720214844,3.36758232116699,0.205220639705658,0.615111351013184,2.1705105304718,0.0,5.29643678665161,-0.0579583048820496,0.833333313465118,1.30794787406921,0.0,612.499389648438,0.0,-0.0761639997363091,0.0,0.587034225463867,-0.050009161233902,0.0136735355481505,0.454545468091965,0.0,0.0303353201597929,-128.369567871094,0.0,0.321749895811081,0.0,0.455412149429321,0.0,729.386657714844,10.0,0.0,50.8305358886719,4.48199987411499,0.0,0.603358685970306,372.0,0.0655555576086044,-0.708677172660828,0.0,0.100771859288216,-0.0549550876021385,0.0,1.07690334320068,6.0,0.17470882833004,0.0,4.0,0.328532844781876,0.0,0.0,4.0,0.986326456069946,0.0,0.0,2.0,0.0,0.396641284227371,0.415095627307892,0.465876460075378,0.0,0.0,0.0268988721072674,35.9920196533203,0.0,51.56,0.0,0.0,0.0,152.956481933594,179.65559387207,8.0,10.3729915618896,0.0,0.0,0.0,0.0,6.70422315597534,12.4174356460571,0.571664392948151,0.0,0.0,0.527458250522614,0.0,0.0,86.3010025024414,0.123358629643917,10.0,0.0,0.0,0.0,34.970157623291,0.0,0.802318096160889,0.0,78.514
-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%29,6.0,328.220994949341,23.0,0.0,0.0,0.163239359855652,-0.91210001707077,,0.0,1.32336866855621,3.0,21.0434782608696,0.0,2.14605331420898,7.92,0.0,4.0,2.999183177948,4.98866213151927,4.0,1042.0,3.39197254180908,6.0,0.0,5.52356195449829,0.0,0.83192640542984,1175.10998535156,6.0,,13.2011365890503,267.820648193359,116.0,1.88988161087036,-435.886260986328,0.0,,1.60000002384186,6.0,0.0,98.9505920410156,1.0,7.77664518356323,-38.1951026916504,8.0,0.0,0.0,0.0,,0.0,140.059997558594,,316.679077148438,17.0,0.0,515.404846191406,0.0,0.0,4.0,18.1422023773193,0.0,0.0,0.0,0.0,18.1103668212891,39.0,0.0,10.3738040924072,6.0,21.043478012085,0.0555555559694767,1.92373943328857,0.188955515623093,7.0,0.0,10.9928312301636,7.92000007629395,0.124002821743488,23.0,7.02354145050049,4.9886622428894,0.260869565217391,0.0,2.0,0.0,0.0,5.75495624542236,156.541091918945,0.145725294947624,0.0,0.0,4.68422794342041,-254.775405883789,29.985725402832,23.0,1.0,0.440560340881348,-22.3250274658203,0.0,35.2145195007324,3.88191843032837,34.9408378601074,1.59969186782837,5.45274448394775,45.5904998779297,2.0,7.7232494354248,8.78296947479248,48.3741340637207,95.0836563110352,0.0,11.4156951904297,3.9008,23.0,58.9513359069824,1601.95385742188,13.5449914932251,0.0,116.0,1880.13195800781,0.0,0.0,2746.41015625,7.52378988265991,45.2342758178711,0.0,2.49442744255066,3009.93505859375,41.0,1.57000005245209,6.34162855148315,1.0,0.56462162733078,2990.80493164062,3.63772749900818,0.37146258354187,0.451185047626495,2.70903849601746,3.1143274307251,6.35979080200195,-0.0953986644744873,1.0,1.62452936172485,0.0,489.416076660156,0.0,-0.0313447676599026,0.0,0.939735293388367,0.0448005571961403,0.162675276398659,0.5,0.0,-0.0466497465968132,48.8584403991699,0.0,0.491517186164856,2.0,0.43162328004837,0.0,951.291137695312,7.0,0.0,56.3373069763184,2.01900005340576,0.0,0.45820489525795,275.0,0.020833333954215,-0.745742440223694,0.0,0.0460156425833702,-0.0653466582298279,0.0,3.33808398246765,4.0,0.146517500281334,0.288675129413605,8.0,1.05515933036804,0.0,0.0,4.0,0.837324738502502,0.0,0.144337564706802,6.0,0.0,0.541795074939728,0.248989403247833,0.881788074970245,0.0,1.0,0.0310388561338186,43.6032524108887,1.0,163.42,0.0,0.0,0.0,185.098831176758,301.253997802734,2.0,10.6041126251221,0.0,0.0,2.0,0.0,0.5,5.60793161392212,1.35506510734558,0.908560276031494,0.0,0.294590920209885,0.0417188480496407,0.0,50.2018013000488,0.310302168130875,6.0,0.0,0.0,0.0139062823727727,,0.0,0.804620862007141,2.0,88.2544
-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%2C1-2H3,12.0,371.133990287781,26.0,1.0,1.0,0.181485533714294,3.57089996337891,11.8500003814697,2.0,1.36538994312286,2.0,20.7270408163265,0.0,2.27008318901062,9.0,2.0,2.0,2.46572494506836,5.09342560553633,3.0,1945.0,2.89146399497986,12.0,0.0,5.70043992996216,0.0,12.7513265609741,1654.05004882812,1.0,0.266152799129486,14.6732940673828,302.518646240234,136.0,0.5,-517.724182128906,2.19144487380981,10.233847618103,2.66794109344482,12.0,0.0,142.618927001953,0.0,3.33362126350403,-36.9335021972656,15.0,0.0,2.0,,-0.31130176782608,0.0,35.5299987792969,5.06014823913574,352.791137695312,13.0,0.200000002980232,603.759399414062,,0.0,2.0,20.4482307434082,0.16666667163372,1.0,0.547409534454346,,18.7338409423828,34.0,0.496193736791611,12.3750476837158,7.0,20.7270412445068,1.1257266998291,1.53667855262756,0.392171949148178,4.0,0.0,11.7762222290039,9.0,1.37706232070923,28.0,8.62395191192627,5.51770114898682,0.25,,0.0,2.0,0.0,7.03526210784912,198.243438720703,0.10472621768713,0.0,,5.55336618423462,-339.269714355469,27.494140625,28.0,0.0,0.313839018344879,-24.2028865814209,0.0,43.7489128112793,3.16624927520752,33.5639343261719,2.08709526062012,3.77821469306946,51.7153396606445,2.0,5.5912127494812,7.38216114044189,41.5564880371094,64.0419616699219,0.0,7.23982620239258,6.1133,28.0,44.7920532226562,1666.56994628906,16.1278419494629,0.0,136.0,1928.92138671875,0.0,0.0,2411.59497070312,9.14603614807129,57.0618591308594,0.0,5.75445413589478,2218.34399414062,46.0,3.22000002861023,7.95922899246216,0.0,0.0,2065.16577148438,4.81392240524292,0.444388508796692,0.571027994155884,3.14340925216675,0.0,5.31624794006348,-0.260513782501221,0.875,2.2006471157074,0.534522473812103,591.267822265625,2.38249540328979,0.089429996907711,2.0,1.0022120475769,-0.0248885825276375,0.0977277681231499,0.466666668653488,0.0,-0.0457441247999668,50.2724761962891,3.0,0.467383503913879,0.0,0.480522930622101,0.16666667163372,1121.48352050781,14.0,0.512891709804535,57.3817329406738,4.53399991989136,0.407229274511337,0.461642205715179,644.0,0.584890842437744,-0.790044903755188,,0.644676744937897,-0.0563603714108467,,2.38108277320862,3.0,0.155457153916359,0.16666667163372,3.0,0.282117545604706,1.0,0.0,3.0,0.90227222442627,0.0,0.136082768440247,7.0,,0.538357794284821,0.127326384186745,0.921334326267242,0.0,0.0,0.0312039125710726,62.6670608520508,,35.53,0.0,1.0,,231.187484741211,395.649475097656,9.0,13.3999252319336,,0.0,0.0,0.0,13.4274263381958,16.5227203369141,1.76344215869904,0.0,1.5474466085434,0.176001042127609,0.16666667163372,0.0,113.627899169922,0.193447262048721,12.0,0.0,0.0,0.096225045621395,34.969856262207,0.0,0.675468266010284,0.0,103.304
-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%2C1-3H3,11.0,285.648993492126,21.0,5.0,1.0,0.223851352930069,1.90050005912781,11.9943323135376,1.0,1.31789338588715,5.0,17.3553719008264,0.0,3.23851037025452,7.05078125,0.0,4.0,3.0693359375,4.73338203067933,4.0,963.0,3.17492485046387,6.0,0.0,5.39231729507446,0.0,3.61190032958984,1884.05004882812,0.0,0.091820053756237,14.7595071792603,179.837997436523,108.0,1.5,-311.182952880859,3.09189081192017,11.566554069519,5.41495227813721,6.0,0.5,111.280609130859,0.0,0.948683321475983,-24.4105091094971,11.0,1.41421353816986,4.24264049530029,0.0,-0.387405514717102,0.0,,6.07253122329712,417.445617675781,6.0,0.0,722.327697753906,1.0,1.0,3.0,23.9188175201416,0.0,2.0,0.0,0.0,15.5102252960205,29.0,0.144337564706802,9.800443649292,6.0,17.3553714752197,0.185395404696465,1.06608498096466,0.281753450632095,9.0,0.0,9.8298397064209,7.05078125,0.193289935588837,22.0,7.26439476013184,4.73338222503662,0.272727272727273,0.0,0.0,1.0,0.0,4.77535533905029,107.414283752441,0.0722303912043571,0.0,0.0,3.55136680603027,-185.864486694336,30.8233814239502,22.0,1.0,0.411026746034622,-14.5799961090088,0.0,30.5671863555908,2.27266907691956,25.4747428894043,1.37566339969635,5.18705177307129,38.2844696044922,0.0,5.41288042068481,9.53488063812256,35.4500503540039,42.7210540771484,0.0,6.30896711349487,3.3415,22.0,28.3326835632324,1471.42553710938,13.8732557296753,0.0,108.0,1678.77221679688,0.0,1.0,2317.80737304688,7.83930349349976,51.7786178588867,0.0,4.15854215621948,2112.4228515625,47.0,2.67000007629395,7.28543949127197,3.0,0.0,1785.0439453125,4.57131814956665,0.268169939517975,0.412505805492401,2.66143131256104,0.0,0.333333343267441,-0.138427585363388,0.833333313465118,1.82313895225525,0.0,554.562561035156,0.844213604927063,-0.0216099880635738,0.0,1.1090407371521,0.0330466330051422,0.0715255737304688,0.454545468091965,0.0,-0.00495807779952884,237.607604980469,3.0,0.602760791778564,0.0,0.494360774755478,0.0,1033.51062011719,10.0,0.0,48.3293266296387,2.48300004005432,0.0559016987681389,0.301093131303787,376.0,0.067306250333786,-0.520996987819672,0.0,0.0709031298756599,-0.0408692099153996,0.0,2.67547678947449,2.0,0.121711544692516,0.375,3.0,1.43566012382507,0.0,1.0,4.0,0.928474426269531,0.0,0.853553414344788,6.0,0.0,0.69890683889389,0.234512135386467,1.20935463905334,0.0,1.0,0.0400459989905357,54.2495536804199,0.0,50.94,1.0,1.0,0.0,249.333404541016,431.434478759766,4.0,14.2863178253174,0.0,0.0,0.0,0.0,9.97135829925537,6.61037969589233,2.06355404853821,0.0,5.46608877182007,0.708129823207855,0.305901706218719,0.0,90.4414978027344,0.849341630935669,5.0,2.0,0.0,0.450818985700607,34.9688529968262,1.0,0.96688199043274,2.0,84.1998
-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%2C6H2,11.0,289.056993484497,19.0,5.0,1.0,0.190614104270935,0.875199973583221,11.9985237121582,0.0,1.4394474029541,0.0,13.9591836734694,0.0,1.46335124969482,5.78,0.0,5.0,2.32610321044922,2.88,3.0,660.0,2.4907500743866,6.0,0.0,5.24792766571045,0.0,0.765975058078766,954.070007324219,0.0,0.212177783250809,11.2862682342529,174.433670043945,102.0,0.0,-312.822662353516,0.749129354953766,11.0431432723999,0.0,6.0,0.5,85.0026016235352,0.0,0.0,-26.2274475097656,9.0,1.41421353816986,0.0,0.0,-0.342840045690536,0.0,,6.35423755645752,334.211730957031,6.0,0.5,599.362548828125,2.0,0.0,0.0,22.4231281280518,0.0,1.0,0.0,0.0,13.2946825027466,27.0,0.269337564706802,9.19510746002197,3.0,13.9591836929321,0.330660581588745,1.59198606014252,0.340477347373962,0.0,0.0,8.42608737945557,5.78000020980835,0.415894269943237,21.0,6.98735857009888,2.88000011444092,0.142857142857143,0.0,0.0,2.0,0.0,6.16994380950928,88.7248840332031,0.141055136919022,0.0,0.0,3.9836163520813,-159.115814208984,23.0501041412354,21.0,1.0,0.48398819565773,-13.3404703140259,0.0,37.0544090270996,2.98522782325745,27.4227561950684,1.86952304840088,3.19980955123901,41.9586868286133,0.0,5.90913867950439,5.85156345367432,39.6925430297852,37.2208442687988,0.0,7.26711702346802,2.4847,21.0,52.5285339355469,1334.40026855469,11.7990818023682,0.0,102.0,1578.75598144531,0.0,2.0,2251.54858398438,6.8778018951416,40.3858947753906,0.0,3.84271860122681,2078.9697265625,34.0,2.00999999046326,5.35858964920044,2.0,0.0,1976.88977050781,3.77241659164429,0.556942045688629,0.542204916477203,2.91507625579834,0.0,1.65096366405487,-0.32766792178154,0.800000011920929,1.63957619667053,0.0,471.424560546875,1.5,-0.036921925842762,0.0,1.09604012966156,0.112313844263554,0.0731764137744904,0.444444447755814,0.0,-0.0099572381004691,159.778060913086,0.0,0.55140894651413,0.0,0.41325432062149,0.0,912.185180664062,8.0,0.0,48.650577545166,0.446000009775162,0.0975683629512787,0.342937678098679,286.0,0.113880850374699,-0.61501133441925,0.0,0.136699184775352,-0.0515633262693882,0.0,1.45614206790924,3.0,0.118254959583282,0.102062076330185,4.0,0.260110020637512,0.0,0.0,5.0,0.926823616027832,0.0,0.0416666679084301,3.0,2.0,0.657062351703644,0.138850629329681,1.1783504486084,0.0,0.0,0.0440840125083923,37.919075012207,0.0,49.17,0.0,0.0,0.0,169.995254516602,304.862976074219,3.0,11.405421257019,0.0,0.0,0.0,0.0,7.40685415267944,8.03965854644775,0.781547605991364,0.0,3.43578338623047,0.0,0.0294627826660872,0.0,76.8093032836914,0.100940354168415,5.0,2.0,0.0,0.00850517302751541,34.970157623291,0.0,0.637939214706421,1.0,70.066
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,6.0,265.141997337341,17.0,0.0,1.0,0.242256984114647,1.6003999710083,,0.0,1.67333376407623,0.0,15.0588235294118,0.0,2.21410799026489,6.25,0.0,2.0,2.25105738639832,4.0,1.0,540.0,1.68820190429688,6.0,0.0,5.08746290206909,0.0,2.56128025054932,569.080017089844,2.0,,12.2500705718994,159.555358886719,82.0,0.516459047794342,-205.171493530273,4.08432865142822,,2.07639455795288,6.0,0.0,73.2601852416992,0.0,2.36193585395813,-21.8175430297852,9.0,0.0,0.0,1.0,,0.0,103.730003356934,,328.730651855469,14.0,1.5,422.713165283203,0.0,0.0,3.0,15.1131029129028,0.0,0.0,0.0,0.0,13.0520420074463,25.0,0.0,7.9148325920105,5.0,15.0588235855103,0.0680413842201233,1.18160712718964,0.211587250232697,7.0,0.0,7.28612422943115,6.25,0.155437618494034,17.0,5.68915414810181,4.0,0.294117647058824,0.0,1.0,0.0,0.0,3.9424901008606,77.9086532592773,0.0964571759104729,0.0,1.0,2.40138983726501,-100.18236541748,26.4624843597412,17.0,0.0,0.408741593360901,-10.6532011032104,0.0,33.0105018615723,1.72493016719818,32.4600944519043,0.984835684299469,3.5762243270874,41.1643333435059,0.0,4.84273242950439,8.4765043258667,37.6506958007812,34.6783485412598,0.0,4.54367780685425,3.9731,17.0,31.6485385894775,796.617309570312,11.2868919372559,0.0,82.0,900.247680664062,0.0,0.0,1205.74035644531,7.13374519348145,35.481517791748,0.0,2.59195876121521,1163.7509765625,29.0,1.57000005245209,6.25799083709717,0.0,0.0,913.38818359375,4.47626686096191,0.470208436250687,0.665194392204285,2.09586048126221,0.5,1.65096366405487,-0.380379468202591,0.800000011920929,1.16360104084015,0.825481832027435,453.607666015625,0.0,0.348315328359604,0.0,0.720294833183289,-0.233015611767769,0.0710205659270287,0.444444447755814,0.0,-0.00694260140880942,169.175277709961,0.0,0.413613945245743,1.0,0.599397778511047,0.0,627.884643554688,8.0,0.0,36.9306488037109,3.59200000762939,0.0,0.326766192913055,233.0,0.0240562614053488,-0.42018711566925,0.0,0.0446354746818542,-0.0446818955242634,0.0,1.83601915836334,3.0,0.23130239546299,0.176776692271233,6.0,0.232307806611061,0.0,0.0,4.0,0.928979456424713,0.0,0.0,5.0,3.0,0.673233807086945,0.268966674804688,0.86570817232132,0.0,0.0,0.0309513341635466,35.0493240356445,0.0,115.41,0.0,0.0,0.0,160.514572143555,206.404922485352,3.0,7.3795166015625,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,1.22706735134125,0.0,0.0,0.254841208457947,0.111803397536278,0.0,38.7808990478516,0.0480260848999023,5.0,0.0,0.0,0.0,,0.0,0.829289317131042,0.0,69.158
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,194.193997383118,14.0,7.0,0.0,0.293951064348221,-0.310799986124039,11.8900003433228,0.0,1.37939929962158,2.0,12.0714285714286,0.0,0.930532336235046,6.47750865051903,0.0,2.0,1.62101149559021,3.59183673469388,4.0,312.0,1.89332687854767,0.0,0.0,4.80735492706299,0.0,0.0965966433286667,1043.03002929688,1.0,0.261421263217926,12.402247428894,101.588333129883,62.0,0.16666667163372,-92.4194869995117,6.65525722503662,10.7589454650879,3.22427701950073,0.0,0.0,69.8687210083008,0.0,1.17348229885101,-10.6316032409668,8.0,0.0,0.0,0.0,-0.26749187707901,0.0,45.6100006103516,6.02743482589722,401.896545410156,3.0,0.0,365.623413085938,0.0,0.0,2.0,12.3104696273804,0.0,0.0,0.0,0.0,10.3889055252075,18.0,0.0,6.79122352600098,5.0,12.0714282989502,0.102062076330185,1.36702847480774,0.159368261694908,8.0,0.0,5.23615217208862,6.47750854492188,0.0589255653321743,14.0,4.20165205001831,3.59183669090271,0.357142857142857,0.0,0.0,0.0,0.0,3.43205499649048,51.1481895446777,0.11022424697876,0.0,0.0,2.11403369903564,-46.5318145751953,28.1753463745117,14.0,1.0,0.512844324111938,-5.35285186767578,0.0,21.2622108459473,1.08106076717377,18.1702175140381,0.597758710384369,1.4800351858139,24.3916702270508,1.0,2.53214144706726,9.05869483947754,22.8344020843506,26.9327011108398,0.0,2.84669256210327,3.5141,14.0,23.670093536377,964.311828613281,10.1073045730591,0.0,62.0,1049.00427246094,0.0,0.0,1281.53381347656,6.71126556396484,38.1646537780762,0.0,1.97652459144592,1282.19982910156,35.0,2.33999991416931,4.99203586578369,0.0,0.0,1063.06201171875,3.62861251831055,0.206883445382118,0.4892817735672,2.82641243934631,0.0,0.5,-0.173496082425117,1.0,1.89902973175049,0.0,476.552185058594,0.0,0.13592617213726,1.0,0.932142496109009,-0.0589711889624596,0.0534925721585751,0.5,0.0,-0.0123607590794563,300.308227539062,3.0,0.497749954462051,0.0,0.377273172140121,0.0,458.042907714844,7.0,0.0,22.9420738220215,2.97699999809265,0.0,0.20177036523819,166.0,0.102062076330185,-0.183559596538544,0.0,0.0456435456871986,-0.0211160331964493,0.0,0.538451671600342,0.0,0.28730434179306,0.0,3.0,0.164266422390938,0.0,0.0,3.0,0.946507453918457,0.0,0.0,5.0,0.0,0.79822963476181,0.297805637121201,0.726185500621796,0.0,0.0,0.0244505237787962,32.9901924133301,0.0,45.61,0.0,0.0,1.0,202.348846435547,184.085861206055,0.0,6.19813537597656,0.0,0.0,0.0,0.0,7.47801208496094,5.72054958343506,0.332189947366714,0.0,0.0,1.03002798557281,0.0,0.0,53.1730003356934,0.0912870913743973,0.0,0.0,0.0,0.0,31.9720726013184,0.0,0.763494312763214,6.0,62.781
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,162.820997238159,4.0,0.0,0.0,0.36738058924675,1.82099997997284,11.9998188018799,0.0,1.14698350429535,0.0,4.0,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.0,0.0,3.31604099273682,4.03000020980835,0.0,0.27433830499649,2.12397623062134,234.852874755859,12.0,0.0,-79.7253799438477,24.3019962310791,9.64176177978516,0.0,0.0,0.0,3.91255211830139,0.0,0.0,-26.2065029144287,2.0,0.0,0.0,0.0,-0.125714510679245,0.0,0.0,6.52099990844727,55.8829116821289,0.0,0.0,18.9705429077148,2.0,0.0,0.0,8.63898277282715,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,4.0,0.0,0.479520052671432,0.381421357393265,3.0,0.0,1.73205077648163,1.33333337306976,0.0,3.0,0.0,,0.0,0.0,0.0,3.0,0.0,0.0,68.2801284790039,0.225765258073807,0.0,0.0,0.0,-23.1790218353271,3.22320699691772,3.0,0.0,0.403893411159515,-7.61916828155518,0.0,62.6835975646973,0.0,12.5561504364014,0.0,0.0,47.9866561889648,1.0,0.0,0.834326267242432,0.0,22.0140552520752,0.0,0.0,2.1425,3.0,0.0,228.361831665039,4.80909824371338,0.0,12.0,194.132553100586,0.0,0.0,135.155410766602,2.4432008266449,9.83679294586182,0.0,0.810129880905151,0.0,5.0,1.24000000953674,3.31373596191406,0.0,0.0,0.0,0.0,0.129209727048874,0.343090027570724,0.0,0.0,0.0,-0.09635528922081,1.0,0.0,0.0,268.721710205078,0.0,0.031750425696373,0.0,0.0,0.0,0.0757184252142906,0.5,0.0,0.0,-178.969955444336,0.0,0.0,0.0,0.400000005960464,0.0,98.6959228515625,1.0,0.0,34.8454856872559,2.41199994087219,0.0,0.807787954807281,9.0,0.0,-0.274219363927841,1.0,0.0,-0.0901385545730591,0.0,0.577350258827209,0.0,0.710292398929596,0.0,0.0,0.0,0.0,0.0,0.0,0.924281597137451,0.0,0.0,0.0,0.0,0.192212015390396,0.0446100309491158,0.0652501136064529,0.0,0.0,0.0297142062336206,1.46446228027344,0.0,0.0,0.0,0.0,0.0,16.2471618652344,5.51541566848755,0.0,2.51166152954102,0.0,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,15.6364164352417,0.0,0.0,24.172700881958,0.0,0.0,0.0,0.0,0.0,78.9185180664062,0.0,0.487032920122147,0.0,24.421
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,6.0,227.884994506836,11.0,0.0,0.0,0.294045507907867,2.59060001373291,11.9985628128052,0.0,1.17664873600006,0.0,9.09090909090909,0.0,1.43480038642883,3.1640625,1.0,1.0,1.4123170375824,2.5,1.0,148.0,1.61534452438354,6.0,0.0,4.45943164825439,0.0,6.71120834350586,86.0500030517578,0.0,0.336946785449982,6.12450456619263,294.364562988281,54.0,0.0,-228.005889892578,2.47686171531677,11.7168521881104,0.0,6.0,0.0,17.3322715759277,0.0,0.0,-30.0695629119873,5.0,0.0,0.0,0.0,-0.227811336517334,0.0,,6.24336957931519,78.283576965332,6.0,0.0,60.636100769043,4.0,0.0,0.0,5.63967370986938,0.0,1.0,0.0,0.0,8.48312759399414,13.0,0.0,4.99901866912842,1.0,9.09090900421143,0.0833333358168602,0.29002657532692,0.302448719739914,3.0,0.0,5.33472633361816,3.1640625,0.125,11.0,3.16114091873169,2.5,0.0909090909090909,0.0,0.0,4.0,0.0,2.22068309783936,109.694396972656,0.0473551079630852,0.0,0.0,1.76329302787781,-84.9659729003906,6.27962112426758,11.0,0.0,0.142857149243355,-11.2053661346436,1.0,42.2110023498535,0.662478983402252,19.1393203735352,0.426776707172394,2.21394371986389,49.8860397338867,0.0,2.48772692680359,3.98212933540344,30.2516899108887,8.42339515686035,0.0,3.2981743812561,3.5617,11.0,24.613899230957,797.747131347656,8.2148380279541,0.0,54.0,889.320190429688,0.0,1.0,1154.87866210938,4.20901727676392,22.3803787231445,0.0,1.85234868526459,914.636352539062,14.0,1.57000005245209,4.51179122924805,0.0,0.0,587.211547851562,1.79692077636719,0.240633562207222,0.596815407276154,1.04569065570831,0.0,0.5,-0.139710411429405,0.666666686534882,0.757674813270569,0.0,364.224731445312,1.15470051765442,-0.0379353202879429,0.0,0.24280709028244,0.115531235933304,0.0226041525602341,0.400000005960464,0.0,-0.0812270641326904,-216.080963134766,0.0,0.165980935096741,0.0,0.436976194381714,0.0,288.641998291016,4.0,0.0,35.7092361450195,2.19600009918213,0.0,0.789926290512085,89.0,0.0215165745466948,-0.611853063106537,0.0,0.035155788064003,-0.0806915685534477,0.0,1.7990380525589,2.0,0.399980425834656,0.288675129413605,1.0,0.433012694120407,0.0,0.0,1.0,0.977395832538605,0.0,0.144337564706802,1.0,0.0,0.210073724389076,0.237647116184235,0.162716761231422,0.0,0.0,0.0151340449228883,9.06844520568848,0.0,12.89,0.0,0.0,0.0,29.1722297668457,22.5959281921387,3.0,2.10161375999451,0.0,0.0,0.0,0.0,2.38110160827637,3.30192732810974,1.90415191650391,0.0,1.04004192352295,0.0,0.364465743303299,0.0,53.1637001037598,0.248977497220039,4.0,0.0,0.0,0.0941046476364136,34.9720077514648,0.0,0.609693706035614,0.0,48.484
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.0,336.334999084473,21.0,0.0,0.0,0.149421900510788,2.10220003128052,11.9984607696533,0.0,1.26336824893951,2.0,21.0,0.0,1.66264796257019,11.552,2.0,4.0,1.13448333740234,9.58579881656805,2.0,1140.0,0.998708009719849,0.0,0.0,5.39231729507446,0.0,4.41924476623535,1024.10998535156,2.0,0.375433027744293,21.2318840026855,293.02880859375,90.0,2.0482382774353,-475.947082519531,5.4724006652832,10.3209218978882,0.0,0.0,0.125,196.900695800781,0.0,5.14380168914795,-34.8711166381836,14.0,1.03279554843903,0.0,0.0,-0.243695974349976,0.0,159.699996948242,5.13904190063477,508.749908447266,6.0,0.16666667163372,826.328369140625,0.0,0.0,6.0,29.526948928833,0.0,0.0,0.0,0.0,16.4138488769531,26.0,0.0,9.81096839904785,10.0,21.0,0.0,1.32136261463165,0.191175177693367,21.0,0.0,8.32637882232666,11.5520000457764,0.0,20.0,6.30984163284302,9.58579921722412,0.5,0.0,0.0,0.0,0.0,3.12315368652344,234.944274902344,0.0622348301112652,0.0,0.0,2.3307478427887,-381.604248046875,36.2257270812988,20.0,2.0,0.382974773645401,-27.9589195251465,0.0,43.9210891723633,1.4548054933548,34.3384819030762,0.624482095241547,3.20057320594788,44.6973533630371,0.0,2.72750449180603,15.8515119552612,46.1549682617188,97.4348678588867,0.0,3.48418974876404,3.0792,20.0,33.7734718322754,1341.61596679688,15.0960817337036,0.0,90.0,1395.75463867188,0.0,0.0,1618.982421875,8.74017906188965,45.9102745056152,0.0,4.05900907516479,1580.68005371094,39.0,1.35000002384186,6.67671966552734,0.0,0.0,1414.15063476562,3.97332954406738,0.605052053928375,0.492965489625931,1.43757474422455,0.16666667163372,1.17598414421082,-0.452640533447266,1.0,0.721085786819458,1.15470051765442,704.343872070312,0.0,0.20611684024334,4.0,0.427973181009293,-0.0712106227874756,0.121523387730122,0.5,0.0,0.17953260242939,215.721084594727,0.0,0.212782487273216,0.0,0.38742795586586,0.0,1302.27551269531,13.0,0.0,64.398063659668,2.70099997520447,0.0,0.365473419427872,416.0,0.0,-0.593613982200623,0.0,0.0,-0.0434921942651272,0.0,1.52015936374664,0.0,0.230469509959221,0.0,11.0,0.333333343267441,0.0,0.0,11.0,0.878476619720459,0.0,0.0,10.0,2.0,0.634526550769806,0.309942483901978,1.03061902523041,0.0,0.0,0.0368268042802811,90.6504516601562,0.0,159.7,0.0,0.0,3.0,407.904846191406,662.532531738281,0.0,23.6740779876709,0.0,2.0,0.0,0.0,0.0,0.0,1.16998076438904,0.5,0.0,1.43509519100189,0.0,0.0,86.9989013671875,0.0912870913743973,0.0,0.0,0.0,0.0,31.9743118286133,0.0,0.790872693061829,0.0,89.327
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,6.0,144.08499622345,11.0,0.0,1.0,0.317501068115234,0.655900001525879,11.9962921142578,0.0,1.1044909954071,0.0,9.09090909090909,0.0,0.367900490760803,4.13265306122449,1.0,2.0,0.404318660497665,2.21453287197232,0.0,152.0,0.365237325429916,6.0,0.0,4.45943164825439,0.0,0.430204808712006,251.029998779297,1.0,0.295562505722046,8.32954502105713,122.287590026855,50.0,0.0,-138.493896484375,10.7691049575806,8.44675636291504,0.80820620059967,6.0,0.0,22.4513740539551,0.0,1.04004192352295,-25.0293598175049,6.0,0.0,0.0,0.0,-0.38532742857933,1.0,46.5299987792969,4.4155216217041,219.183059692383,10.0,0.0,248.230560302734,0.0,0.0,1.0,15.9492874145508,0.0,0.0,0.0,0.0,8.26758480072021,14.0,0.0,5.25321865081787,2.0,9.09090900421143,0.0833333358168602,0.08452208340168,0.236978605389595,4.0,0.0,4.31112766265869,4.13265323638916,0.131445854902267,11.0,3.55267763137817,2.21453285217285,0.181818181818182,0.0,0.0,0.0,0.0,2.49305462837219,41.7576217651367,0.0101472632959485,0.0,0.0,1.62917327880859,-47.2916030883789,11.6196556091309,11.0,0.0,0.105272211134434,-8.54679107666016,0.0,13.3234071731567,0.672679245471954,12.3283681869507,0.319417029619217,1.5687084197998,16.1028366088867,0.0,2.29240942001343,6.27109861373901,16.6567363739014,86.1106491088867,0.0,2.61361408233643,1.1788,11.0,13.2093982696533,471.500305175781,6.07311105728149,0.0,50.0,517.327819824219,0.0,0.0,646.600219726562,3.11745357513428,21.8203449249268,0.0,1.97392392158508,574.255432128906,19.0,2.00999999046326,2.00873064994812,1.0,0.0,341.733489990234,1.30935895442963,0.340864390134811,0.546955645084381,0.756208419799805,0.25,2.38110160827637,-0.202411592006683,1.0,0.424472123384476,0.70710676908493,255.360000610352,0.0,0.106573946774006,1.0,0.131597489118576,-0.161003842949867,0.252175837755203,0.5,0.0,0.117230847477913,96.8954696655273,0.0,0.0500529184937477,0.0,0.45226314663887,0.0,386.724456787109,5.0,0.0,40.978645324707,1.22899997234344,0.0,0.3581203520298,99.0,0.0277777779847383,-0.405580669641495,0.0,0.0263114888221025,-0.0732987150549889,0.0,0.607487261295319,2.0,0.260947048664093,0.0,3.0,0.19245009124279,0.0,0.0,3.0,0.747824192047119,0.0,0.0,2.0,1.0,0.641879618167877,0.314655601978302,0.726945519447327,0.0,1.0,0.0467076376080513,13.0755586624146,0.0,46.53,1.0,0.0,0.0,74.8445816040039,84.7634506225586,4.0,5.446213722229,0.0,0.0,0.0,0.0,3.96540641784668,5.55315780639648,0.17838516831398,0.0,0.0,2.00236940383911,0.0,0.0,43.3296012878418,0.0306620299816132,5.0,0.0,0.0,0.0,15.9987030029297,1.0,0.824077904224396,0.0,39.4463
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,118.369997024536,4.0,0.0,0.0,0.333333343267441,1.6172000169754,11.9994735717773,0.0,1.18534815311432,0.0,4.0,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.0,0.0,2.6153359413147,4.03000020980835,0.0,0.286561369895935,2.06961226463318,231.355255126953,12.0,0.0,-83.3787841796875,22.7199974060059,8.48476219177246,0.0,0.0,0.0,3.74932885169983,0.0,0.0,-27.7929286956787,2.0,0.0,0.0,0.0,-0.14991594851017,0.0,0.0,5.93843698501587,53.8984069824219,0.0,0.0,19.4246025085449,3.0,0.0,0.0,8.75382328033447,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,4.0,0.0,0.450002431869507,0.39127242565155,3.0,0.0,1.73205077648163,1.33333337306976,0.0,3.0,0.0,,0.0,0.0,0.0,3.0,0.0,0.0,65.9949340820312,0.217433214187622,0.0,0.0,0.0,-23.7841053009033,2.35320711135864,3.0,0.0,0.385363727807999,-7.92803478240967,0.0,27.1382598876953,0.0,8.85521221160889,0.0,0.0,26.1382598876953,1.0,0.0,0.80982756614685,0.0,20.6932125091553,0.0,0.0,1.9864,3.0,0.0,177.885971069336,3.97903060913086,0.0,12.0,151.20263671875,0.0,0.0,105.975578308105,1.96396100521088,8.96679306030273,0.0,0.809782207012177,0.0,5.0,1.24000000953674,2.22692251205444,0.0,0.0,0.0,0.0,0.146240457892418,0.400001734495163,0.0,0.0,0.0,-0.109680347144604,1.0,0.0,0.0,264.560455322266,0.0,0.0365601144731045,0.0,0.0,0.0,0.0725431963801384,0.5,0.0,0.0,-177.456848144531,0.0,0.0,0.0,0.399982690811157,0.0,102.80339050293,1.0,0.0,36.5467529296875,2.07399988174438,0.0,0.811050951480865,9.0,0.0,-0.292296975851059,0.0,0.0,-0.0974323302507401,0.0,0.577350258827209,0.0,0.712559044361115,0.0,0.0,0.0,0.0,0.0,0.0,0.927456796169281,0.0,0.0,0.0,0.0,0.188949048519135,0.0434707663953304,0.0680958852171898,0.0,0.0,0.0306878555566072,1.38461232185364,0.0,0.0,0.0,0.0,0.0,15.3747186660767,5.54093885421753,0.0,2.49706029891968,0.0,0.0,0.0,0.0,0.0,0.0,0.841697573661804,0.0,0.0,14.745135307312,0.0,0.0,21.364200592041,0.0,0.0,0.0,0.0,0.0,34.9710578918457,0.0,0.623540103435516,0.0,21.347
-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%29,12.0,264.224996566772,19.0,0.0,0.0,0.196721315383911,-1.01160001754761,11.8500003814697,0.0,1.3857741355896,0.0,15.39,0.0,1.23224484920502,6.18549346016647,0.0,6.0,1.48014712333679,4.23140495867769,2.0,722.0,1.45091581344604,12.0,0.0,5.24792766571045,0.0,1.02333450317383,814.070007324219,2.0,0.24744288623333,15.080020904541,192.553665161133,98.0,0.25,-296.034912109375,4.16003513336182,11.4853992462158,1.73987793922424,12.0,1.5,110.774948120117,1.0,2.90183520317078,-29.9404888153076,10.0,0.0,0.0,0.0,-0.302525997161865,0.0,106.349998474121,5.72628784179688,326.933959960938,17.0,0.0,502.633209228516,0.0,0.0,2.0,21.2641906738281,0.0,0.0,0.0,0.0,14.0436058044434,27.0,0.0,8.86501026153564,3.0,15.3900003433228,0.151374712586403,1.29232537746429,0.213030144572258,4.0,0.0,8.93297672271729,6.18549346923828,0.309195280075073,20.0,6.21194410324097,4.23140478134155,0.15,0.0,0.0,0.0,0.0,5.23253726959229,100.029243469238,0.0856978446245193,0.0,0.0,3.46826529502869,-153.786468505859,24.4208984375,20.0,0.0,0.360217571258545,-15.5537137985229,2.0,28.1166439056396,2.79305267333984,29.893159866333,1.05802440643311,3.43296551704407,38.7982025146484,0.0,5.32456398010254,10.5751972198486,37.8885307312012,129.334045410156,0.0,6.08337831497192,2.5572,20.0,34.2134399414062,1372.60510253906,11.0421352386475,0.0,98.0,1568.55883789062,0.412740916013718,1.0,2181.29443359375,6.40692186355591,39.3591003417969,0.0,3.21249914169312,2038.53979492188,33.0,2.00999999046326,5.09433889389038,2.0,0.0,1713.87609863281,3.15368890762329,0.347420930862427,0.545163571834564,2.12812280654907,0.5,2.60639142990112,-0.224305689334869,1.0,1.27753162384033,0.0,390.153564453125,0.0,0.152023047208786,0.0,0.815415441989899,-0.183246836066246,0.248964637517929,0.5,0.0,0.144401669502258,134.380294799805,0.0,0.335400491952896,0.0,0.480393022298813,0.0,798.668090820312,9.0,0.0,51.2046813964844,-0.734000027179718,0.0,0.370660722255707,306.0,0.0422115363180637,-0.569859385490417,0.0,0.0762082859873772,-0.0576346553862095,0.0,2.26496386528015,5.0,0.160878926515579,0.20412415266037,6.0,0.348461717367172,0.0,0.0,6.0,0.751035332679749,0.0,0.102062076330185,3.0,0.0,0.629339277744293,0.275954008102417,0.96755564212799,0.0,2.0,0.040933009237051,51.7910003662109,1.0,106.35,1.0,0.0,0.0,169.838150024414,261.111724853516,5.0,11.0464839935303,0.0,0.0,2.0,0.0,3.12415194511414,7.8993673324585,0.870458662509918,0.0,0.0,0.226426407694817,0.0361295826733112,0.0,78.3058013916016,0.0830857455730438,9.0,1.0,0.0,0.0120431939139962,31.9720726013184,0.0,0.612441122531891,0.0,73.2131
-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%2C1-4H3,6.0,385.293992996216,25.0,1.0,3.0,0.133343547582626,3.53119993209839,11.9974021911621,1.0,1.30567824840546,3.0,23.04,0.0,1.84358870983124,9.27392257121987,2.0,3.0,2.78801798820496,5.48960302457467,4.0,1278.0,3.97697925567627,6.0,0.0,5.64385604858398,0.0,12.4693737030029,1081.09997558594,2.0,0.433998107910156,14.842342376709,319.371002197266,124.0,1.03291809558868,-673.182495117188,2.75316786766052,12.4830102920532,1.26491105556488,6.0,0.0,156.672454833984,0.0,8.76601886749268,-49.9127655029297,8.0,0.0,0.671378374099731,0.0,-0.282065600156784,0.0,,4.07895708084106,342.242279052734,10.0,0.0,721.391479492188,0.0,0.0,4.0,14.0778226852417,0.0,1.0,0.0,5.0,19.5245800018311,43.0,0.0,11.4498138427734,8.0,23.0400009155273,0.0453609228134155,1.89611911773682,0.356271296739578,4.0,0.0,11.3352613449097,9.27392292022705,0.133322894573212,25.0,7.78815793991089,5.48960304260254,0.32,0.0,0.0,5.0,0.0,6.19296550750732,211.300094604492,0.127750664949417,0.0,0.0,5.5895562171936,-445.386474609375,31.3023128509521,25.0,0.0,0.384903967380524,-33.02294921875,1.0,46.6746520996094,4.26201963424683,35.5846214294434,2.69234395027161,5.19197750091553,55.6983947753906,2.0,8.1011791229248,7.65832233428955,59.3024444580078,122.257957458496,0.0,13.5869464874268,5.2429,25.0,78.2380828857422,1735.22204589844,15.4648294448853,0.0,124.0,2032.34765625,0.0,1.0,2895.697265625,9.48825645446777,48.3576889038086,0.0,5.28790044784546,3412.11279296875,41.0,2.00999999046326,7.01187181472778,0.0,0.0,3591.3857421875,4.34520292282104,0.857136726379395,0.450911819934845,3.13783168792725,0.16666667163372,15.1628198623657,-0.430049121379852,1.0,2.4225537776947,0.0,539.355346679688,2.9691801071167,-0.0663617625832558,2.0,1.64914071559906,0.26993465423584,0.184787631034851,0.5,0.0,-0.124661579728127,22.8712844848633,2.0,0.941136837005615,0.0,0.469862431287766,0.0,1394.57397460938,7.0,0.0,63.9905891418457,4.32100009918213,0.0,0.482715517282486,315.0,0.0139754246920347,-1.01748633384705,0.0,0.03891396895051,-0.0754409953951836,0.0,3.19125032424927,5.0,0.205865442752838,0.288675129413605,5.0,0.822137475013733,0.0,0.0,5.0,0.815212368965149,0.0,0.117851130664349,8.0,0.0,0.517284452915192,0.136983528733253,1.09035217761993,0.0,0.0,0.0212780237197876,65.0440292358398,0.0,97.63,0.0,0.0,2.0,226.432052612305,477.282196044922,0.0,9.31407451629639,0.0,0.0,0.0,0.0,0.0,4.05879878997803,1.16746771335602,0.0,0.25,0.0,0.0134987309575081,0.0,90.7730026245117,0.169986292719841,2.0,0.0,0.0,0.00301840808242559,31.9730739593506,0.0,0.843711912631989,1.0,88.429
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,284.783992767334,12.0,0.0,0.0,0.16666667163372,4.16340017318726,11.9985628128052,0.0,1.22378742694855,0.0,10.0833333333333,0.0,4.48108768463135,3.39506172839506,0.0,0.0,6.42127370834351,1.5625,0.0,174.0,9.34938430786133,0.0,0.0,4.58496236801147,0.0,17.3339004516602,192.059997558594,0.0,0.146525427699089,5.2153172492981,306.250823974609,60.0,0.0,-303.913208007812,8.7852897644043,11.6940746307373,0.0,0.0,0.0,17.9416198730469,0.0,0.0,-50.6522026062012,5.0,0.0,0.0,0.0,-0.204267740249634,0.0,0.0,7.54407739639282,68.3128814697266,0.0,0.0,67.7914505004883,6.0,0.0,0.0,3.95946979522705,0.0,0.0,0.0,0.0,9.46410179138184,21.0,0.0,5.46410179138184,0.0,10.0833330154419,0.0370370373129845,0.903157353401184,0.396150320768356,0.0,0.0,5.154700756073,3.3950617313385,0.222222223877907,12.0,4.97606754302979,1.5625,0.0,0.0,0.0,6.0,0.0,2.87293410301208,114.71044921875,0.173174008727074,0.0,0.0,1.65868926048279,-113.834861755371,9.07924175262451,12.0,0.0,0.348887145519257,-18.9724769592285,0.0,58.2765197753906,0.829344630241394,23.7104244232178,0.222222223877907,3.64273452758789,41.4208488464355,6.0,4.97606754302979,2.24611020088196,90.6973724365234,0.0,0.0,7.01965713500977,3.6444,12.0,69.986946105957,1161.49096679688,10.2674617767334,0.0,60.0,1349.00231933594,0.0,0.0,1878.3134765625,5.92792224884033,27.6407585144043,0.0,2.06604957580566,1810.26770019531,18.0,1.46000003814697,5.69027423858643,0.0,0.0,871.111022949219,5.8567099571228,0.298728197813034,0.410210639238358,3.38137316703796,0.0,9.1254653930664,3.46944695195361e-18,0.25,1.95223665237427,0.0,374.563720703125,0.0,-0.149364098906517,0.0,0.998824298381805,-0.0746820494532585,0.0,0.200000002980232,0.0,-3.46944695195361e-18,-237.937942504883,0.0,0.28571429848671,0.0,0.464689671993256,0.0,371.704650878906,4.0,0.0,54.6116714477539,3.83400011062622,0.0,0.817620098590851,102.0,0.0370370373129845,-0.811379194259644,0.0,0.251976311206818,-0.135229870676994,0.0,1.15470051765442,0.0,0.108260042965412,0.0,0.0,0.666666686534882,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.182379886507988,0.0730067640542984,0.180987775325775,0.0,0.0,0.0105708846822381,8.5351333618164,0.0,0.0,0.0,0.0,0.0,25.5875282287598,25.3922176361084,0.0,1.48307371139526,0.0,0.0,0.0,0.0,0.0,0.0,1.30930733680725,0.0,0.0,0.0,0.0,0.0,54.0810012817383,0.857142865657806,0.0,0.0,0.0,0.0,34.9739570617676,0.0,0.532800793647766,6.0,57.846
-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%29,6.0,331.718994140625,23.0,5.0,1.0,0.198829129338264,0.835500001907349,11.8999996185303,0.0,1.35519933700562,0.0,17.8112,0.0,2.31317949295044,7.92,0.0,4.0,3.3968391418457,4.15879017013232,1.0,1238.0,3.8081693649292,6.0,0.0,5.52356195449829,0.0,0.698060274124146,1610.06005859375,1.0,0.269289463758469,14.803918838501,264.425537109375,120.0,0.0,-445.89697265625,6.84021282196045,12.5620927810669,1.59977662563324,6.0,0.0,116.53604888916,0.0,2.43554353713989,-38.6880760192871,13.0,0.5,0.0,0.0,-0.335365861654282,0.0,,6.09434652328491,359.536254882812,6.0,0.0,606.280883789062,1.0,0.0,1.0,16.6382255554199,0.0,0.0,0.0,0.0,16.3969764709473,35.0,0.078567422926426,11.0585508346558,3.0,17.8111991882324,0.433252096176147,1.29571270942688,0.254400134086609,3.0,0.0,10.0502815246582,7.92000007629395,0.63140082359314,25.0,8.33642578125,4.15879011154175,0.12,0.0,0.0,1.0,0.0,7.12530994415283,164.991424560547,0.0875249803066254,0.0,0.0,5.19036340713501,-278.222686767578,29.9153461456299,25.0,1.0,0.461859881877899,-24.1398811340332,0.0,39.1094207763672,3.22558522224426,31.7864189147949,2.25192809104919,3.59075164794922,49.5980377197266,3.0,6.22367143630981,9.74208736419678,48.5722770690918,98.164810180664,0.0,8.03916931152344,5.123,25.0,46.444953918457,1824.99157714844,14.6855134963989,0.0,120.0,2147.73315429688,0.0,1.0,3001.85205078125,9.33859729766846,52.8066520690918,0.0,3.76611876487732,2868.939453125,44.0,2.67000007629395,7.71669626235962,1.0,0.0,2497.15112304688,6.12692928314209,0.37355563044548,0.517485678195953,4.58054256439209,0.25,6.71446418762207,-0.308638036251068,0.857142865657806,3.05255317687988,0.0,525.796997070312,0.0,0.294597148895264,2.0,1.60999727249146,-0.258606433868408,0.15732504427433,0.461538463830948,0.0,0.110896676778793,95.110740661621,3.0,1.00985050201416,0.0,0.37585374712944,0.0,1052.17785644531,12.0,0.0,55.326301574707,3.50999999046326,0.0912870913743973,0.423784792423248,478.0,0.349681824445724,-0.714622259140015,0.0,0.375352025032043,-0.062003917992115,0.0,1.5705144405365,2.0,0.159634932875633,0.0,5.0,0.367893666028976,0.0,1.0,5.0,0.842674970626831,1.0,0.0,3.0,0.0,0.576215207576752,0.243556171655655,0.97166347503662,0.0,1.0,0.0266654565930367,54.1926116943359,0.0,78.2,1.0,0.0,1.0,224.336898803711,378.296081542969,4.0,10.3816165924072,0.0,1.0,0.0,0.0,8.24514579772949,14.9977378845215,0.988576531410217,0.0,0.0,0.80826884508133,0.0,0.0,88.7225036621094,0.241781085729599,5.0,0.0,0.0,0.0,34.9688529968262,1.0,0.697896659374237,8.0,93.198
-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%29,0.0,188.101996421814,14.0,1.0,0.0,0.193743988871574,-0.285199999809265,11.996319770813,0.0,1.3274405002594,3.0,14.0,1.0,0.224165916442871,8.32,1.0,5.0,0.223265647888184,6.1875,2.0,344.0,0.162394344806671,0.0,0.0,4.80735492706299,1.0,0.0813390389084816,347.070007324219,0.0,0.262588202953339,11.5600805282593,171.654861450195,56.0,0.111111111938953,-303.339752197266,6.67078876495361,8.12590599060059,1.03394627571106,0.0,0.965489387512207,68.0576400756836,0.0,1.38959658145905,-44.9971656799316,9.0,0.0,0.0,0.0,-0.34249871969223,0.0,110.559997558594,4.28995609283447,336.580535888672,11.0,0.0,594.7880859375,0.0,0.0,2.0,31.0560264587402,0.0,0.0,0.0,0.0,10.9746913909912,16.0,0.0,6.65059566497803,4.0,14.0,0.0,1.06163084506989,0.250176936388016,14.0,0.0,5.06383609771729,8.31999969482422,0.0,13.0,3.54420948028564,6.1875,0.307692307692308,0.0,0.0,0.0,0.0,2.69957900047302,87.2410736083984,0.0918359383940697,0.0,0.0,1.28518486022949,-154.168014526367,16.1480693817139,13.0,0.0,0.286640673875809,-22.8691520690918,0.0,17.7633590698242,0.6305792927742,15.5468530654907,0.294512152671814,1.40924251079559,18.6816806793213,0.0,2.08358860015869,7.60638427734375,19.9307346343994,199.217620849609,0.0,2.03531241416931,0.40278,13.0,21.285530090332,519.741088867188,7.7986364364624,0.0,56.0,538.535583496094,0.721124768257141,0.0,616.236511230469,3.67940449714661,25.7939300537109,0.0,2.89206528663635,608.035522460938,24.0,1.46000003814697,1.9440233707428,2.0,0.0,541.029602050781,1.00571620464325,0.561537504196167,0.572259843349457,0.526973247528076,0.25,1.65096366405487,-0.271026283502579,0.800000011920929,0.200148522853851,0.40824830532074,309.017791748047,0.0,0.0140708051621914,3.0,0.0807488411664963,-0.213020637631416,0.391979038715363,0.444444447755814,0.0,0.333767771720886,164.925689697266,0.0,0.0330535732209682,0.0,0.468539983034134,0.0,898.127868652344,8.0,0.0,76.0531921386719,-0.00499999988824129,0.0,0.337746739387512,174.0,0.0,-0.596848964691162,0.0,0.0,-0.0885360687971115,0.0,0.6910440325737,0.0,0.148540437221527,0.0,7.0,0.117851130664349,0.0,2.0,7.0,0.608020961284637,1.0,0.0,4.0,1.0,0.662253260612488,0.243490353226662,1.17030036449432,0.0,2.0,0.0611055940389633,33.1436386108398,0.0,110.56,2.0,0.0,0.0,171.062149047852,302.292358398438,0.0,15.7837724685669,0.0,3.0,0.0,0.0,0.16666667163372,2.2941734790802,0.150623053312302,0.0,0.0,0.616624355316162,0.0,0.0,46.6750984191895,0.0111803403124213,1.0,0.0,1.0,0.0,15.9987077713013,2.0,0.589257001876831,0.0,50.7256
-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%2C1-2H3,12.0,212.162994384766,17.0,0.0,2.0,0.288807719945908,2.20359992980957,11.8500003814697,0.0,1.51980936527252,3.0,13.4320987654321,0.0,1.93594992160797,5.32544378698225,0.0,0.0,2.15356278419495,3.0625,2.0,516.0,2.17992687225342,12.0,0.0,5.08746290206909,0.0,4.85585308074951,884.02001953125,0.0,0.107205785810947,11.3145961761475,166.567291259766,88.0,0.5,-207.857025146484,10.1906709671021,11.4981927871704,4.61880207061768,12.0,0.0,69.1800384521484,0.0,2.52982211112976,-29.5761337280273,10.0,0.0,2.0,0.0,-0.361399173736572,2.0,40.4599990844727,4.84992504119873,334.292816162109,7.0,0.0,417.159393310547,0.0,0.0,2.0,26.7286224365234,0.0,1.0,0.0,0.0,12.4662551879883,26.0,0.0,7.99803733825684,2.0,13.4320983886719,0.16666667163372,1.24889779090881,0.243485808372498,3.0,0.0,7.73495864868164,5.32544374465942,0.25,18.0,6.1361083984375,3.0625,0.111111111111111,0.0,0.0,0.0,0.0,4.3415265083313,83.4269104003906,0.110379353165627,0.0,0.0,3.3709614276886,-104.107292175293,17.4913120269775,18.0,0.0,0.520860314369202,-14.8135061264038,0.0,18.5489387512207,2.40543627738953,18.6641845703125,1.08662402629852,3.72806739807129,27.3283672332764,0.0,4.81010866165161,7.31075477600098,27.3283672332764,131.131896972656,0.0,5.96599149703979,3.4237,18.0,20.6641845703125,1127.13549804688,10.0132293701172,0.0,88.0,1306.22314453125,0.0,0.0,1830.11389160156,5.58994817733765,38.6726875305176,0.0,2.75494360923767,1779.255859375,33.0,2.89000010490417,4.71874809265137,2.0,0.0,1324.34594726562,3.17798519134521,0.112190566956997,0.445204615592957,1.92286026477814,0.100000001490116,1.53261888027191,-0.0363869480788708,1.0,1.19927704334259,0.0,369.728210449219,2.0,-0.0228597111999989,0.0,0.683928191661835,0.000379105564206839,0.261813402175903,0.5,0.0,0.0169616639614105,167.725524902344,0.0,0.29303315281868,0.0,0.553744375705719,0.0,625.016418457031,9.0,0.0,56.3047561645508,3.09200000762939,0.0,0.332562506198883,262.0,0.0555555559694767,-0.415000170469284,0.0,0.0526229776442051,-0.059050690382719,0.0,1.77670896053314,4.0,0.174523904919624,0.16666667163372,2.0,0.622008442878723,0.0,0.0,2.0,0.738186597824097,0.0,0.16666667163372,2.0,0.0,0.667437493801117,0.234601125121117,0.832886099815369,0.0,2.0,0.05336544662714,32.7117462158203,0.0,40.46,2.0,1.0,0.0,167.433929443359,208.938507080078,8.0,13.387300491333,0.0,0.0,0.0,0.0,8.69190216064453,12.3619976043701,1.06573784351349,0.0,3.26598644256592,3.79133152961731,0.125,0.0,76.3070983886719,0.333333343267441,10.0,0.0,0.0,0.0833333358168602,15.995922088623,2.0,0.74764883518219,0.0,68.3416
-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%29,6.0,213.586996078491,15.0,0.0,0.0,0.174198925495148,0.470499992370605,11.9985370635986,0.0,1.19780373573303,3.0,13.0666666666667,0.0,0.606863439083099,5.915,0.0,5.0,0.84347414970398,5.04,4.0,386.0,0.767728567123413,0.0,0.0,4.90689039230347,0.0,0.221370249986649,879.059997558594,0.0,0.20998227596283,11.6584491729736,166.746963500977,70.0,1.19055080413818,-248.303833007812,1.56482744216919,9.35279369354248,0.0,0.0,4.0612621307373,63.0032691955566,0.0,5.71476173400879,-22.3100910186768,8.0,0.0,0.0,0.0,-0.26040056347847,0.0,,5.87282800674438,375.403503417969,7.0,0.0,559.015441894531,1.0,0.0,4.0,21.1711483001709,0.0,0.0,0.0,0.0,11.4222850799561,17.0,0.0,6.96923446655273,2.0,13.0666666030884,0.0680413842201233,0.641608357429504,0.314989328384399,4.0,0.0,6.80342769622803,5.91499996185303,0.164266422390938,15.0,3.74754691123962,5.03999996185303,0.133333333333333,0.0,0.0,1.0,0.0,3.61638426780701,90.4019470214844,0.0550337694585323,0.0,0.0,2.24336266517639,-134.618041992188,24.7177257537842,15.0,0.0,0.293103009462357,-12.0954256057739,0.0,24.5126934051514,1.91054344177246,18.6135902404785,0.716638624668121,1.51184463500977,28.0692024230957,3.0,2.84965133666992,7.34455347061157,22.7315120697021,49.6862525939941,0.0,3.07304763793945,1.0094,15.0,27.7362632751465,905.2041015625,10.2603712081909,0.0,70.0,991.804870605469,0.0,1.0,1260.39147949219,5.5050163269043,35.522274017334,0.0,3.67228674888611,1138.63293457031,33.0,1.78999996185303,4.35557508468628,3.0,0.0,1047.705078125,1.75650143623352,0.357147037982941,0.481755197048187,1.32265496253967,0.0,3.39504766464233,-0.330898225307465,1.0,0.715730845928192,0.0,492.464202880859,0.0,0.350153028964996,2.0,0.528456151485443,-0.387172669172287,0.0916466042399406,0.5,0.0,0.27184471487999,208.656539916992,0.0,0.155965015292168,0.0,0.422945559024811,0.0,807.319274902344,7.0,0.0,43.4812393188477,2.71000003814697,0.0,0.307565838098526,181.0,0.0180421955883503,-0.457998007535934,0.0,0.0365953594446182,-0.0411511026322842,0.0,1.51341998577118,0.0,0.117292188107967,0.0,3.0,0.0,0.0,0.0,3.0,0.908353388309479,0.0,0.0,2.0,0.0,0.692434132099152,0.222482681274414,1.03110754489899,0.0,2.0,0.039050318300724,34.0398025512695,0.0,69.19,2.0,0.0,0.0,203.525177001953,303.070465087891,0.0,11.4779481887817,0.0,2.0,0.0,0.0,0.0,0.0,0.791864573955536,0.0,0.0,2.11730289459229,0.0,0.0,59.4832000732422,0.0,0.0,3.0,0.0,0.0,34.9693794250488,0.0,0.969208717346191,2.0,59.3464
-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%2C1-2H3,12.0,486.053990364075,28.0,0.0,1.0,0.164063066244125,3.65490007400513,11.8500003814697,2.0,1.35830199718475,2.0,22.68,1.0,2.83225297927856,9.87128177393186,2.0,3.0,3.18116474151611,5.3890306122449,2.0,2244.0,4.53275346755981,12.0,0.0,5.80735492706299,1.0,13.3582935333252,1645.06005859375,1.0,0.267448753118515,23.7497711181641,379.973083496094,146.0,0.5,-717.682983398438,1.56523048877716,11.9359197616577,2.62408518791199,12.0,0.0,229.849731445312,0.0,3.7276782989502,-45.355770111084,15.0,0.0,2.0,0.0,-0.310028165578842,0.0,59.3199996948242,4.58015823364258,366.985046386719,13.0,0.200000002980232,693.151489257812,0.0,0.0,2.0,20.1388473510742,0.16666667163372,1.0,0.547409534454346,0.0,20.3111896514893,39.0,0.496193736791611,13.3237352371216,7.0,22.6800003051758,1.11689782142639,1.32383239269257,0.174944296479225,6.0,0.0,12.496955871582,9.87128162384033,1.35620033740997,30.0,9.39123249053955,5.79561042785645,0.233333333333333,0.0,0.0,2.0,0.0,7.76993560791016,283.824005126953,0.0557408481836319,0.0,0.0,6.08528327941895,-536.079162597656,28.8009338378906,30.0,0.0,0.401184618473053,-33.8788642883301,0.0,117.199577331543,3.56999564170837,43.1319961547852,2.44967555999756,4.28947687149048,98.1608352661133,3.0,6.53918361663818,18.2710514068604,54.6780128479004,102.296264648438,0.0,8.57184410095215,6.49018,30.0,67.4264526367188,1971.08813476562,18.6054344177246,0.0,146.0,2281.1796875,0.0,0.0,2876.61352539062,10.3705348968506,60.9950675964355,0.0,4.1548867225647,2757.84741210938,47.0,3.22000002861023,9.9875831604004,0.0,0.0,2702.3046875,5.32317113876343,0.536445260047913,0.552099108695984,3.59800577163696,0.0,7.59643507003784,-0.258158951997757,0.875,2.79886937141418,0.534522473812103,644.661865234375,2.6198399066925,-0.00556599581614137,2.0,1.34226477146149,0.081038810312748,0.136950463056564,0.466666668653488,0.0,-0.149652361869812,-12.9880475997925,3.0,0.571451723575592,0.0,0.405018270015717,0.16666667163372,1410.83447265625,14.0,0.512891709804535,65.4946212768555,4.24399995803833,0.407229274511337,0.508693933486938,680.0,0.660349726676941,-0.960807502269745,2.0,0.958907663822174,-0.0607206337153912,0.0,2.51029205322266,3.0,0.141532972455025,0.16666667163372,4.0,0.365450888872147,1.0,0.0,4.0,0.863049566745758,0.0,0.136082768440247,7.0,2.0,0.491306036710739,0.326986134052277,0.927965641021729,0.0,0.0,0.0269611459225416,105.602340698242,0.0,59.32,0.0,1.0,0.0,274.122467041016,517.755187988281,9.0,15.0428762435913,0.0,0.0,0.0,0.0,12.9015808105469,18.8104515075684,2.54304909706116,0.0,1.51637172698975,0.427298009395599,0.16666667163372,0.0,123.634902954102,0.213089123368263,12.0,0.0,1.0,0.096225045621395,78.9193344116211,0.0,0.9461207985878,1.0,114.102
-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%2C1-2H3,6.0,333.160991668701,24.0,4.0,1.0,0.166205540299416,-0.181999996304512,,0.0,1.34782230854034,3.0,22.0416666666667,0.0,1.29876804351807,9.08734693877551,0.0,2.0,1.8911052942276,5.25,5.0,1180.0,2.38339185714722,6.0,0.0,5.58496236801147,0.0,0.0331239998340607,1129.10998535156,4.0,,13.934175491333,291.973510742188,118.0,0.16666667163372,-527.010925292969,3.3042311668396,,3.34162521362305,6.0,0.0,124.197776794434,1.0,1.8851683139801,-42.8833656311035,9.0,0.0,0.25,0.0,,0.0,97.5400009155273,,309.245880126953,14.0,0.0,558.1875,0.0,0.0,2.0,13.5654573440552,0.0,1.0,0.0,3.0,18.6543369293213,41.0,0.0,11.0559663772583,8.0,22.0416660308838,0.0453609228134155,2.24533438682556,0.213069826364517,7.0,0.0,10.7113561630249,9.08734703063965,0.146608799695969,24.0,7.30847120285034,5.25,0.333333333333333,0.0,2.0,3.0,0.0,6.41428518295288,175.540130615234,0.161138653755188,0.0,0.0,4.95415544509888,-316.849182128906,26.0255184173584,24.0,1.0,0.436771780252457,-25.7823104858398,0.0,33.0439605712891,4.00521850585938,28.9563312530518,2.03678464889526,4.8773980140686,45.7906455993652,0.0,8.20627689361572,8.71988868713379,50.0554466247559,19.8803901672363,0.0,12.307671546936,4.7768,24.0,63.384033203125,1269.35473632812,13.0916547775269,0.0,118.0,1493.89025878906,0.0,0.0,2124.94848632812,7.13075828552246,43.4944801330566,0.0,2.96895241737366,2477.98974609375,41.0,1.67999994754791,5.05316877365112,1.0,0.766309440135956,2483.81689453125,3.28121733665466,0.491315126419067,0.504803419113159,2.40479063987732,1.44224953651428,6.08364343643188,-0.188489630818367,0.800000011920929,1.59360158443451,0.0,581.338989257812,2.12570738792419,0.0322883389890194,0.0,0.937587320804596,-0.0117731476202607,0.0330667831003666,0.444444447755814,0.0,0.0456072092056274,17.2723693847656,2.0,0.425868809223175,2.0,0.406247079372406,0.0,1085.19848632812,8.0,0.0,56.4488220214844,4.6729998588562,0.0,0.485635548830032,322.0,0.0180421955883503,-0.876570105552673,0.0,0.0436439104378223,-0.0713273137807846,0.0,2.86796498298645,5.0,0.231726557016373,0.288675129413605,6.0,0.87089216709137,0.0,0.0,2.0,0.966933190822601,0.0,0.117851130664349,8.0,0.0,0.514364421367645,0.219343647360802,0.92842561006546,0.0,1.0,0.0225632395595312,52.1342926025391,0.0,120.9,0.0,0.0,0.0,185.924621582031,335.593139648438,1.0,8.15581607818604,0.0,0.0,0.0,0.0,3.58146524429321,7.89949941635132,0.641170024871826,0.908560276031494,0.976032495498657,0.0,0.0134987309575081,0.0,46.3712997436523,0.14286008477211,5.0,0.0,0.0,0.00389674794860184,,0.0,0.832275927066803,2.0,86.2954
-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%2C1-2H3,6.0,305.231998443604,19.0,1.0,2.0,0.197826385498047,1.82260000705719,11.9885530471802,0.0,1.51308596134186,0.0,15.39,0.0,4.90544033050537,6.18549346016647,2.0,5.0,4.91610479354858,3.02958579881657,0.0,701.0,3.25735235214233,6.0,0.0,5.24792766571045,0.0,3.32187080383301,682.080017089844,2.0,0.316567331552505,18.733325958252,201.930053710938,98.0,0.25,-331.394836425781,2.56341123580933,11.3707103729248,1.369793176651,6.0,0.0,105.897750854492,0.0,1.23442685604095,-36.8076820373535,9.0,0.0,0.0,1.0,-0.349231123924255,0.0,,5.35911321640015,468.321258544922,11.0,0.5,768.579223632812,0.0,0.0,2.0,29.2901191711426,0.0,0.0,0.0,0.0,14.0436058044434,31.0,0.0641500279307365,9.02098560333252,5.0,15.3900003433228,0.347716152667999,0.809410572052002,0.140104413032532,8.0,0.0,8.05069637298584,6.18549346923828,0.624990701675415,20.0,7.36457443237305,3.02958583831787,0.25,0.0,0.0,0.0,0.0,5.25214529037476,135.343887329102,0.0432069860398769,0.0,1.0,3.74999094009399,-222.117828369141,27.1864833831787,20.0,1.0,0.41899362206459,-24.6703987121582,0.0,40.3637847900391,2.60920023918152,40.1371078491211,1.76668429374695,4.3177433013916,55.0812911987305,0.0,6.15716695785522,15.2992935180664,49.0133743286133,142.006484985352,0.0,6.82261848449707,3.0791,20.0,40.2656517028809,1300.15625,12.8878450393677,0.0,98.0,1524.54992675781,0.0,1.0,2135.51782226562,9.56334209442139,41.0995178222656,0.0,2.62462162971497,2038.60131835938,31.0,1.78999996185303,10.1479082107544,0.0,0.0,1513.23364257812,8.28730201721191,0.626493692398071,0.607692658901215,4.34345674514771,0.25,4.24264049530029,-0.464217036962509,0.800000011920929,2.91153860092163,0.666666686534882,528.244812011719,0.0,0.44041919708252,2.0,2.15002489089966,-0.508147478103638,0.21187050640583,0.444444447755814,0.0,0.384630620479584,266.391204833984,0.0,1.42089140415192,0.0,0.486399680376053,0.0,1099.97412109375,8.0,0.0,66.0978012084961,1.54499995708466,0.0279508493840694,0.301275134086609,283.0,0.102638646960258,-0.494433701038361,0.0,0.149904772639275,-0.0549162402749062,0.0,1.71992516517639,2.0,0.14735908806324,0.176776692271233,7.0,0.36982524394989,0.0,0.0,7.0,0.788129508495331,0.0,0.0,5.0,2.0,0.698724865913391,0.362516462802887,1.14670300483704,0.0,0.0,0.0437002032995224,54.6626625061035,0.0,123.04,0.0,0.0,1.0,313.892944335938,515.141235351562,4.0,19.6317405700684,0.0,0.0,0.0,0.0,4.28426074981689,8.50282955169678,2.5055718421936,0.0,0.0,0.945385873317719,0.335410207509995,0.0,81.9688034057617,0.079460509121418,4.0,0.0,0.0,0.0,31.9730739593506,0.0,0.755034685134888,0.0,75.7092
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,6.0,102.071997642517,8.0,0.0,0.0,0.446386635303497,-0.356400012969971,11.8500003814697,0.0,1.24115169048309,0.0,6.125,0.0,0.197177410125732,2.52,0.0,1.0,0.155508920550346,1.8,0.0,62.0,0.163530826568604,6.0,0.0,4.0,0.0,0.127020955085754,169.020004272461,0.0,0.114080764353275,5.58949565887451,123.574684143066,36.0,0.0,-99.7701263427734,22.5902633666992,7.39219903945923,0.0,6.0,0.0,12.4352626800537,1.0,0.0,-26.6546630859375,5.0,0.0,0.0,0.0,-0.360429763793945,1.0,46.25,4.66230869293213,194.668334960938,8.0,0.0,157.168792724609,0.0,0.0,0.0,18.9303646087646,0.0,0.0,0.0,0.0,5.98312759399414,7.0,0.0,3.78769373893738,0.0,6.125,0.0833333358168602,0.00878725666552782,0.316015124320984,0.0,0.0,3.3650438785553,2.51999998092651,0.16666667163372,8.0,2.30453038215637,1.79999995231628,0.0,0.0,0.0,0.0,0.0,1.4267463684082,39.3267822265625,0.00157210172619671,0.0,0.0,1.30473780632019,-31.7511463165283,6.9924488067627,8.0,0.0,0.265981435775757,-8.4826602935791,0.0,9.13445663452148,0.333333343267441,8.49827766418457,0.0,0.81649661064148,10.9965543746948,0.0,0.760079681873322,3.81434345245361,7.99655437469482,94.3027038574219,0.0,1.13807117938995,0.9744,8.0,2.49827718734741,339.597503662109,4.33396482467651,0.0,36.0,360.166748046875,0.0,0.0,425.971496582031,2.33364915847778,17.1295509338379,0.0,1.76636528968811,281.844970703125,15.0,1.89999997615814,1.5915322303772,2.0,0.0,71.7566528320312,0.893088161945343,0.0707517489790916,0.502839624881744,0.474321842193604,0.0,0.333333343267441,-0.0212392676621675,0.666666686534882,0.308288514614105,0.0,223.940322875977,0.0,-0.00484593026340008,0.0,0.0569202154874802,-0.00194008101243526,0.296322911977768,0.400000005960464,0.0,-0.026567917317152,71.0936431884766,0.0,0.0,0.0,0.472330629825592,0.0,256.938903808594,4.0,0.0,45.5850257873535,0.243000000715256,0.0,0.388302892446518,58.0,0.0277777779847383,-0.313502937555313,0.0,0.0284601077437401,-0.083755686879158,0.0,0.577350258827209,2.0,0.269748449325562,0.0,2.0,0.0,0.0,0.0,2.0,0.70367705821991,0.0,0.0,0.0,0.0,0.61169707775116,0.261809587478638,0.493864059448242,0.0,2.0,0.059483990073204,6.7865629196167,0.0,46.25,1.0,0.0,0.0,61.9518356323242,50.0178680419922,4.0,6.02445650100708,0.0,0.0,0.0,0.0,3.30192732810974,5.65685415267944,0.17076064646244,0.0,0.0,5.93158388137817,0.0,0.0,36.1110992431641,0.0,6.0,0.0,0.0,0.0,15.9949169158936,1.0,0.675069749355316,0.0,32.5192
-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%2C1H3,10.0,261.644995689392,17.0,2.0,0.0,0.22805443406105,1.41250002384186,11.9985275268555,0.0,1.47447979450226,2.0,13.4320987654321,0.0,1.37785613536835,5.76,1.0,4.0,2.3014349937439,2.87970615243343,3.0,507.0,2.72827172279358,6.0,0.0,5.08746290206909,0.0,1.99515628814697,512.059997558594,2.0,0.276840150356293,10.5479145050049,214.298980712891,86.0,0.0,-295.883636474609,0.428652256727219,11.4904689788818,1.0628536939621,6.0,0.0,70.1973114013672,0.0,0.90000730752945,-30.2405986785889,9.0,0.0,0.0,0.0,-0.31495663523674,0.0,,4.63373327255249,240.73991394043,9.0,0.0,332.390777587891,1.0,0.0,1.0,13.3844432830811,0.0,0.0,0.0,0.0,12.4138488769531,25.0,0.078567422926426,8.13022899627686,4.0,13.4320983886719,0.303080826997757,1.83236885070801,0.234043419361115,6.0,0.0,7.25200748443604,5.76000022888184,0.564138054847717,18.0,5.79161071777344,2.87970614433289,0.222222222222222,0.0,0.0,1.0,0.0,5.0944881439209,97.5143661499023,0.173718601465225,0.0,0.0,3.79892492294312,-134.638565063477,19.44407081604,18.0,1.0,0.376793026924133,-13.760648727417,0.0,33.5239028930664,2.49990367889404,25.1182308197021,1.55003225803375,2.61252236366272,39.7356758117676,0.0,4.58618640899658,6.24687528610229,39.1227722167969,81.4758377075195,0.0,6.51299381256104,2.2795,18.0,42.0643920898438,1234.04528808594,10.6768608093262,0.0,86.0,1460.82434082031,0.0,1.0,2070.79956054688,6.26085758209229,34.6139297485352,0.0,2.46866989135742,1913.92236328125,27.0,2.00999999046326,4.74610614776611,0.0,0.0,1506.08862304688,3.47922301292419,0.512093722820282,0.586687505245209,2.80981612205505,0.200000002980232,4.42733764648438,-0.327829599380493,0.800000011920929,1.77165150642395,0.63245552778244,373.563049316406,0.0,0.0792026743292809,2.0,1.07084047794342,0.179964393377304,0.179052472114563,0.444444447755814,0.0,-0.339133769273758,26.4409446716309,0.0,0.577621519565582,0.0,0.510999321937561,0.0,628.2744140625,8.0,0.0,43.6250419616699,1.14199995994568,0.0684653222560883,0.470946490764618,246.0,0.174180537462234,-0.65023809671402,0.0,0.294904977083206,-0.06645717471838,0.0,1.17394018173218,3.0,0.200327754020691,0.0,3.0,0.275708943605423,0.0,0.0,5.0,0.820947527885437,0.0,0.0,4.0,1.0,0.529053509235382,0.194178491830826,0.730466723442078,0.0,0.0,0.0294138453900814,31.3915672302246,0.0,76.54,0.0,0.0,1.0,109.546028137207,151.250732421875,3.0,6.09044218063354,0.0,0.0,0.0,0.0,2.9685697555542,8.82600879669189,0.646127700805664,0.0,0.0,0.674104034900665,0.0,0.0,70.4076995849609,0.135417431592941,6.0,0.0,0.0,0.0,34.9693794250488,0.0,0.404796004295349,0.0,67.728
-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%2C1-3H3,6.0,260.163993835449,20.0,3.0,2.0,0.209937706589699,0.900200009346008,11.9884958267212,0.0,1.41095876693726,2.0,16.3718820861678,0.0,1.17084240913391,7.31985731272295,1.0,6.0,1.79791593551636,3.62130177514793,5.0,735.0,2.12799715995789,6.0,0.0,5.32192802429199,0.0,0.810360014438629,1141.06005859375,2.0,0.421124428510666,11.007851600647,176.226669311523,100.0,0.516459047794342,-314.538848876953,3.14484214782715,11.1336193084717,4.06585550308228,6.0,0.0,89.3309783935547,0.0,4.62200880050659,-32.6238632202148,8.0,0.0,0.0,0.0,-0.374778240919113,0.0,,4.5610728263855,350.475738525391,13.0,0.16666667163372,625.548034667969,0.0,0.0,3.0,19.0128555297852,0.0,0.0,0.0,0.0,14.6983060836792,31.0,0.117851130664349,9.55774974822998,5.0,16.3718814849854,0.253933906555176,2.15033149719238,0.321178019046783,6.0,0.0,8.37817287445068,7.31985712051392,0.321975260972977,21.0,6.900803565979,3.62130188941956,0.238095238095238,0.0,0.0,0.0,0.0,5.9467568397522,92.8190078735352,0.195345252752304,0.0,0.0,4.19391441345215,-165.668380737305,28.0657253265381,21.0,2.0,0.491885900497437,-17.1830673217773,0.0,23.8178520202637,2.66791248321533,24.0172805786133,1.5664256811142,3.23993349075317,33.7606239318848,0.0,5.73395729064941,5.32204008102417,36.3140907287598,103.938194274902,0.0,8.35338401794434,1.5879,21.0,38.8714981079102,1229.58532714844,11.8807916641235,0.0,100.0,1441.04516601562,0.0,1.0,2020.59594726562,6.38258934020996,42.0502738952637,0.0,3.53547978401184,2108.85620117188,38.0,2.33999991416931,4.6164813041687,0.0,0.0,2047.97839355469,3.13614439964294,0.697533071041107,0.4332654774189,2.27128291130066,0.200000002980232,4.25141477584839,-0.454382598400116,1.0,1.29280471801758,1.09204828739166,422.764221191406,0.0,-0.00527224410325289,2.0,0.69880086183548,0.303887844085693,0.197337612509727,0.5,0.0,-0.180739358067513,174.249084472656,0.0,0.323824316263199,0.0,0.485807329416275,0.0,940.0869140625,7.0,0.0,51.63671875,0.0769999995827675,0.0456435456871986,0.334584891796112,256.0,0.0631025731563568,-0.597185134887695,0.0,0.0876165553927422,-0.0619398392736912,0.0,1.30111408233643,3.0,0.198774933815002,0.0,6.0,0.414325267076492,0.0,0.0,6.0,0.802662372589111,0.0,0.0,5.0,2.0,0.665415108203888,0.112607546150684,1.187668800354,0.0,0.0,0.0360979102551937,37.8625679016113,0.0,59.08,0.0,0.0,0.0,184.596420288086,329.477661132812,3.0,10.0141172409058,0.0,0.0,0.0,0.0,4.15956974029541,9.96413612365723,0.567105054855347,1.0,0.0,0.518849909305573,0.0,0.0,76.3840026855469,0.120946258306503,4.0,0.0,0.0,0.0,16.0062847137451,0.0,0.668045341968536,0.0,71.1122
-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%29,6.0,285.064992904663,19.0,5.0,0.0,0.233754083514214,0.582300007343292,11.9985179901123,0.0,1.34013569355011,0.0,15.39,0.0,2.42541885375977,6.18549346016647,1.0,2.0,2.76627659797668,3.36596055514974,1.0,706.0,2.79258990287781,6.0,0.0,5.24792766571045,0.0,0.339073300361633,1027.05004882812,0.0,0.167016819119453,11.7183218002319,229.800521850586,98.0,0.0,-352.231903076172,12.2223453521729,10.8565378189087,2.11710906028748,6.0,0.0,72.1263656616211,0.0,1.13216090202332,-43.7811546325684,10.0,0.0,1.0,0.0,-0.358425915241241,1.0,52.8199996948242,5.49451732635498,328.9931640625,10.0,0.0,504.271667480469,2.0,0.0,1.0,22.4377193450928,0.0,1.0,0.0,0.0,14.0436058044434,31.0,0.0,8.93817615509033,2.0,15.3900003433228,0.143943905830383,1.63564622402191,0.177743390202522,3.0,0.0,8.3843879699707,6.18549346923828,0.345369756221771,20.0,7.30508995056152,3.36596059799194,0.1,0.0,0.0,2.0,0.0,4.87365961074829,128.411087036133,0.139580249786377,0.0,0.0,3.66019463539124,-196.824966430664,20.7445182800293,20.0,0.0,0.375465601682663,-24.4646339416504,0.0,36.3344345092773,2.21019387245178,24.9000301361084,1.25035417079926,4.62356662750244,38.8552474975586,0.0,5.86200761795044,7.99982118606567,54.7174377441406,126.023735046387,0.0,7.35163402557373,5.2574,20.0,35.388484954834,1358.80993652344,12.2996616363525,0.0,98.0,1571.0166015625,0.0,0.0,2178.38159179688,7.14611101150513,43.0394821166992,0.0,2.08285427093506,2131.93432617188,36.0,2.45000004768372,6.04443788528442,2.0,0.0,1527.48059082031,4.62678146362305,0.254031389951706,0.474774420261383,2.782062292099,0.142857149243355,4.83240985870361,-0.0880661234259605,1.0,1.86355423927307,0.0,432.769958496094,1.54066956043243,-0.0435420349240303,1.0,0.898856818675995,-0.00631338218227029,0.225528195500374,0.5,0.0,-0.0152223883196712,99.1926574707031,6.0,0.389593929052353,0.0,0.489895701408386,0.0,856.503540039062,9.0,0.0,66.2188720703125,3.8840000629425,0.0,0.411243945360184,306.0,0.109221681952477,-0.630343377590179,0.0,0.198461979627609,-0.0783494040369987,0.0,1.79397916793823,4.0,0.142971158027649,0.144337564706802,3.0,0.734156131744385,0.0,1.0,3.0,0.774471819400787,0.0,0.102062076330185,2.0,0.0,0.588756084442139,0.262007266283035,0.902429044246674,0.0,2.0,0.0401538498699665,33.1541519165039,0.0,52.82,2.0,1.0,0.0,183.839309692383,281.783813476562,2.0,12.5380563735962,0.0,1.0,0.0,0.0,6.93297576904297,8.69058513641357,1.19112622737885,0.0,3.19939494132996,3.0679304599762,0.125,0.0,76.3860015869141,0.249260321259499,6.0,0.0,0.0,0.025000000372529,34.970157623291,2.0,0.891249120235443,5.0,79.0426
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,6.0,112.086997032166,9.0,0.0,2.0,0.555112063884735,1.73310005664825,11.8900003433228,0.0,1.29570686817169,0.0,7.11111111111111,0.0,0.69114488363266,2.72222222222222,0.0,0.0,0.549603521823883,1.70414201183432,2.0,84.0,0.577073276042938,6.0,0.0,4.16992521286011,0.0,3.00363564491272,289.010009765625,0.0,0.0726656317710876,6.53354787826538,92.0763244628906,42.0,0.333333343267441,-59.7777786254883,19.1130332946777,8.25300312042236,2.18224716186523,6.0,0.0,18.914737701416,0.0,3.14734530448914,-14.7087497711182,5.0,0.0,0.0,0.0,-0.36041197180748,1.0,20.2299995422363,4.82996511459351,231.929000854492,7.0,0.0,150.572906494141,0.0,0.0,2.0,13.1586637496948,0.0,0.0,0.0,0.0,6.85337114334106,10.0,0.0,4.19837713241577,0.0,7.11111116409302,0.0680413842201233,0.165541633963585,0.388183206319809,0.0,0.0,3.87279200553894,2.72222232818604,0.20412415266037,9.0,2.86036610603333,1.70414197444916,0.0,0.0,0.0,0.0,0.0,1.81676292419434,29.8332195281982,0.0253371726721525,0.0,0.0,1.33160018920898,-19.3683185577393,10.9320697784424,9.0,0.0,0.210525780916214,-4.76571321487427,0.0,9.77446937561035,0.504473328590393,9.33209228515625,0.0680413842201233,1.47827804088593,12.6641836166382,0.0,1.55802857875824,3.83179259300232,10.6641836166382,56.3760185241699,0.0,2.07593297958374,2.009,9.0,4.66418409347534,441.837127685547,5.67926454544067,0.0,42.0,477.986541748047,0.0,0.0,601.582214355469,2.96164059638977,21.5499305725098,0.0,2.53621363639832,459.842041015625,19.0,2.23000001907349,2.26856184005737,1.0,0.0,155.813430786133,1.49049186706543,0.0577729977667332,0.527150809764862,0.725598752498627,0.0,1.65096366405487,-0.0197718162089586,0.666666686534882,0.430706411600113,0.0,267.629302978516,0.0,-0.0144942896440625,0.0,0.136375516653061,0.00738464342430234,0.173997208476067,0.400000005960464,0.0,0.00387056428007782,139.852661132812,0.0,0.0240562614053488,0.0,0.558030247688293,0.0,210.350677490234,4.0,0.0,27.8674144744873,1.73000001907349,0.0,0.284181535243988,67.0,0.0240562614053488,-0.184496283531189,0.0,0.0588708110153675,-0.0453966297209263,0.0,0.760079681873322,3.0,0.335458278656006,0.0,1.0,0.16666667163372,0.0,0.0,1.0,0.826002776622772,0.0,0.0,0.0,0.0,0.715818464756012,0.189859718084335,0.46472355723381,0.0,1.0,0.0406124927103519,10.7724151611328,0.0,20.23,1.0,0.0,0.0,75.1462249755859,48.7864227294922,3.0,4.26347732543945,0.0,0.0,0.0,0.0,1.65096366405487,5.85380077362061,0.363210737705231,0.0,0.0,7.36165571212769,0.0,0.0,41.125301361084,0.0833333358168602,4.0,0.0,0.0,0.0,15.9949169158936,1.0,0.678546965122223,0.0,37.5808
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,16.0,198.163995742798,16.0,0.0,2.0,0.269789904356003,-0.636900007724762,11.8500003814697,0.0,1.30310392379761,0.0,11.1111111111111,0.0,0.835825800895691,4.3491124260355,0.0,3.0,1.06333565711975,2.20415224913495,0.0,413.0,1.33825814723969,16.0,0.0,5.0,0.0,0.405641615390778,601.030029296875,0.0,0.184248551726341,13.6921300888062,177.446090698242,88.0,0.0,-198.883117675781,5.51450204849243,9.54665756225586,0.0,14.0,0.0,42.0267562866211,2.0,0.0,-25.7428016662598,8.0,0.0,0.0,0.0,-0.303382873535156,0.0,,5.7827615737915,292.789794921875,16.0,0.0,328.161346435547,0.0,0.0,0.0,23.7548351287842,0.0,0.0,0.0,0.0,11.1209554672241,25.0,0.0,7.72034692764282,0.0,11.1111106872559,0.191638320684433,0.0111001627519727,0.181920930743217,0.0,4.0,7.34817171096802,4.34911251068115,0.485667705535889,18.0,6.01508140563965,2.20415234565735,0.0,0.0,0.0,0.0,0.0,5.09853601455688,83.4415130615234,0.000810696568805724,0.0,0.0,4.59668731689453,-93.5219802856445,12.0252771377563,18.0,0.0,0.187695294618607,-12.1051893234253,1.0,17.079963684082,3.14484739303589,18.6647415161133,2.18630528450012,2.49744319915771,27.3294811248779,0.0,3.83049893379211,11.1901454925537,26.4956665039062,74.5146484375,0.0,5.9078803062439,2.5524,18.0,19.3847179412842,1091.0234375,8.64336585998535,0.125,88.0,1292.1923828125,0.5,1.0,1841.34167480469,5.07798194885254,33.5147247314453,0.0,2.49088501930237,1757.20092773438,27.0,2.55999994277954,3.89264726638794,2.0,0.0,1222.07946777344,2.660893201828,0.107339143753052,0.569812953472137,1.85645461082458,0.0,5.5365195274353,-0.0393045656383038,1.0,1.37801265716553,0.0,395.721221923828,0.0,-0.0116993337869644,0.0,0.744451701641083,-0.0403198376297951,0.158462285995483,0.5,0.0,0.0541238822042942,115.343704223633,0.0,0.430994957685471,0.0,0.545595645904541,0.0,527.04443359375,7.0,0.0,49.4976387023926,-0.0230000000447035,0.0,0.377355486154556,226.0,0.0642499551177025,-0.422943294048309,0.0,0.114339932799339,-0.0547444447875023,0.0,1.24401688575745,2.0,0.110724419355392,0.0,3.0,0.16666667163372,0.0,0.0,3.0,0.841537714004517,0.0,0.0,0.0,0.0,0.622644543647766,0.362951278686523,0.69786536693573,0.0,2.0,0.050516851246357,28.0252285003662,0.0,64.93,0.0,0.0,0.0,137.680267333984,154.313232421875,7.0,11.1703758239746,0.0,0.0,0.0,0.0,6.71303987503052,16.7830562591553,0.488216191530228,0.0,0.0,3.29696083068848,0.0,0.0,72.4266967773438,0.0430331490933895,11.0,0.0,0.0,0.0,14.0050935745239,0.0,0.991029262542725,0.0,68.0738
-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%29,6.0,248.014995574951,14.0,0.0,0.0,0.256584703922272,0.832099974155426,11.8500003814697,0.0,1.38490748405457,0.0,12.0714285714286,0.0,0.777153849601746,5.77777777777778,0.0,2.0,0.640596330165863,3.96,0.0,333.0,0.700585782527924,6.0,0.0,4.80735492706299,0.0,0.692390382289886,443.049987792969,1.0,0.302222281694412,9.81101989746094,196.336334228516,64.0,0.333333343267441,-224.331405639648,4.1505126953125,9.65217590332031,1.34275674819946,6.0,0.0,45.7013893127441,0.0,1.3811993598938,-26.1829967498779,9.0,0.5,0.0,0.0,-0.293244421482086,0.0,41.5699996948242,4.64215755462646,276.295501708984,11.0,0.0,315.691741943359,0.0,0.0,2.0,16.6775741577148,0.0,0.0,0.0,0.0,10.5520420074463,17.0,0.0,6.63022899627686,4.0,12.0714282989502,0.0833333358168602,1.08918428421021,0.186927810311317,7.0,0.0,5.72441577911377,5.77777767181396,0.142258897423744,14.0,4.45590209960938,3.96000003814697,0.285714285714286,0.0,0.0,1.0,0.0,2.72527766227722,92.794807434082,0.111016422510147,0.0,0.0,2.07069683074951,-106.026161193848,17.50927734375,14.0,1.0,0.366461873054504,-12.3749189376831,0.0,59.5270042419434,1.09986639022827,21.5350666046143,0.664820194244385,1.99129748344421,31.9350109100342,0.0,2.0913462638855,6.88788318634033,30.9622116088867,62.6286811828613,0.0,2.50172114372253,2.4742,14.0,19.6457843780518,791.780578613281,9.53707218170166,0.0,64.0,858.254577636719,0.0,0.0,1060.73010253906,4.76911449432373,30.0287227630615,0.0,1.83395254611969,924.940490722656,25.0,1.89999997615814,3.53276348114014,1.0,0.0,635.042114257812,2.18402051925659,0.343046694993973,0.509531378746033,1.08266484737396,0.0,0.965489387512207,-0.201913923025131,0.800000011920929,0.794103801250458,0.333333343267441,410.003173828125,0.0,-0.0171118266880512,1.0,0.357253581285477,0.130103036761284,0.132510498166084,0.444444447755814,0.0,-0.0985023230314255,79.9591751098633,0.0,0.145927682518959,0.0,0.508914172649384,0.0,540.023132324219,8.0,0.0,42.8605728149414,0.83899998664856,0.0,0.415410727262497,189.0,0.0277777779847383,-0.474642992019653,1.0,0.0684433579444885,-0.0553982928395271,0.0,0.964203774929047,2.0,0.264469027519226,0.0,4.0,0.16666667163372,0.0,0.0,4.0,0.867489516735077,0.0,0.0,4.0,1.0,0.584589302539825,0.276541829109192,0.667944252490997,0.0,1.0,0.0352866090834141,22.1317367553711,0.0,41.57,1.0,0.0,0.0,130.586059570312,149.205963134766,4.0,7.88235282897949,0.0,0.0,0.0,0.0,3.30192732810974,6.29469060897827,0.547590792179108,0.0,0.0,0.748547494411469,0.0,0.0,60.7728004455566,0.0186339002102613,6.0,1.0,0.0,0.0,78.9183349609375,0.0,0.90640914440155,0.0,57.9327
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,160.083995819092,12.0,1.0,0.0,0.273766398429871,-0.0710000023245811,11.9967775344849,0.0,1.29573607444763,2.0,10.0833333333333,0.0,0.464261829853058,4.296875,1.0,4.0,0.732688903808594,3.515625,5.0,202.0,0.645101487636566,0.0,0.0,4.58496236801147,0.0,0.00504099996760488,544.039978027344,1.0,0.260687798261642,8.5961799621582,78.2185211181641,56.0,0.57235711812973,-99.730094909668,2.47150826454163,7.69288969039917,0.94494080543518,0.0,0.0,40.8013038635254,0.0,4.44007921218872,-19.3297443389893,6.0,0.0,0.0,0.0,-0.349194437265396,0.0,44.7599983215332,3.8557140827179,355.166564941406,3.0,1.19055080413818,452.844085693359,0.0,0.0,3.0,15.5089673995972,0.0,0.0,0.0,0.0,9.13782787322998,13.0,0.0,5.57538747787476,2.0,10.0833330154419,0.0680413842201233,0.932610154151917,0.293334871530533,4.0,0.0,5.41302490234375,4.296875,0.184195280075073,12.0,3.0808801651001,3.515625,0.166666666666667,0.0,0.0,0.0,0.0,2.97274971008301,33.8987426757812,0.108491227030754,0.0,0.0,1.64266431331635,-43.2215347290039,22.0108985900879,12.0,0.0,0.426811754703522,-8.37722301483154,0.0,15.0978765487671,1.33633148670197,14.3246440887451,0.291257828474045,1.25592231750488,20.9801425933838,3.0,2.40841889381409,5.14201068878174,14.9925518035889,74.5704803466797,0.0,2.43677186965942,1.047,12.0,15.2093982696533,479.616424560547,7.57215070724487,0.0,56.0,520.124084472656,0.0,1.0,660.572082519531,4.05795669555664,26.6231021881104,0.0,2.52155923843384,558.152465820312,26.0,1.89999997615814,2.92510581016541,0.0,0.0,429.277130126953,1.58915197849274,0.582213878631592,0.447836130857468,1.2160941362381,0.0,2.38110160827637,-0.398548871278763,1.0,0.584344267845154,0.825481832027435,358.814605712891,0.0,0.249255999922752,1.0,0.368961304426193,-0.252439826726913,0.172065168619156,0.5,0.0,0.194190248847008,276.948059082031,0.0,0.0523368380963802,0.0,0.421088218688965,0.0,552.574157714844,5.0,0.0,34.8387107849121,1.24000000953674,0.0,0.180482730269432,114.0,0.0226804614067078,-0.230118870735168,0.0,0.0546201802790165,-0.0446017757058144,0.0,1.18972265720367,0.0,0.204412758350372,0.0,4.0,0.0,0.0,0.0,4.0,0.827934861183167,0.0,0.0,2.0,3.0,0.819517254829407,0.198630422353745,1.04489994049072,0.0,0.0,0.035785648971796,20.1130084991455,0.0,44.76,0.0,0.0,0.0,153.923904418945,196.255874633789,0.0,6.72135543823242,0.0,0.0,0.0,0.0,0.0,2.30940103530884,0.414266437292099,0.0,0.0,1.87712359428406,0.0,0.0,38.7957992553711,0.0,0.0,0.0,0.0,0.0,15.9989643096924,0.0,0.773905038833618,2.0,41.265
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,98.0839977264404,8.0,5.0,0.0,0.624312400817871,-2.08010005950928,11.8999996185303,0.0,1.62022888660431,0.0,6.125,0.0,1.70710682868958,2.08264462809917,0.0,0.0,2.06066012382507,1.8,2.0,59.0,1.70710682868958,0.0,0.0,4.0,0.0,4.32681608200073,520.010009765625,0.0,0.0738972947001457,5.49451732635498,42.2669868469238,38.0,0.5,-23.5599842071533,0.0,9.09475421905518,3.70107173919678,0.0,0.0,19.5883827209473,0.0,0.0,-1.53488481044769,4.0,0.0,0.0,0.0,-0.348017334938049,0.0,,6.49412488937378,306.78857421875,0.0,0.0,171.006591796875,0.0,0.0,2.0,10.5564117431641,0.0,0.0,0.0,0.0,6.0355339050293,7.0,0.0,3.70710682868958,0.0,6.125,0.0883883461356163,1.10898041725159,0.279526382684708,0.0,0.0,3.72487378120422,2.08264470100403,0.176776692271233,8.0,2.20710682868958,1.79999995231628,0.0,0.0,0.0,0.0,0.0,1.50888347625732,14.7535266876221,0.201833993196487,0.0,0.0,1.03033006191254,-8.2237434387207,20.131311416626,8.0,0.0,0.522412538528442,-0.535760045051575,0.0,8.35998821258545,0.353553384542465,8.66474056243896,0.0,1.20710682868958,11.3323707580566,0.0,1.45710682868958,2.84967446327209,7.16618537902832,0.0,1.0,1.20710682868958,1.2055,8.0,2.0,441.117126464844,6.24264049530029,0.0,38.0,472.808380126953,0.0,1.0,598.176391601562,4.41421365737915,24.0886878967285,0.0,1.5358624458313,362.544189453125,24.0,2.11999988555908,4.8284273147583,0.0,0.0,89.37109375,2.91421365737915,0.113983675837517,0.551106750965118,2.06066012382507,0.0,0.0,-0.0817670300602913,0.333333343267441,1.45710682868958,0.0,349.055541992188,0.0,0.0183147843927145,0.0,0.5,0.00603675283491611,0.0,0.25,0.0,0.000423653342295438,264.521575927734,1.0,0.0,0.0,0.546709597110748,0.0,194.56657409668,3.0,0.0,12.0912961959839,0.736000001430511,0.0,0.121089570224285,52.0,0.125,-0.0674963742494583,0.0,0.25,-0.00439725071191788,0.0,1.20710682868958,0.0,0.0744587928056717,0.25,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.878910422325134,0.138979732990265,0.489912241697311,0.0,0.0,0.0302427839487791,9.24018287658691,0.0,0.0,0.0,0.0,0.0,107.086250305176,59.6907997131348,0.0,3.68477416038513,0.0,0.0,0.0,0.0,6.08364343643188,0.0,1.70710682868958,0.0,0.0,1.05254864692688,0.353553384542465,0.0,29.5526008605957,0.0,0.0,0.0,0.0,0.0,14.003077507019,0.0,0.50501811504364,3.0,35.0522
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,165.833995819092,6.0,0.0,0.0,0.25,2.39919996261597,11.998706817627,0.0,1.87910056114197,2.0,6.0,0.0,1.94381725788116,2.22222222222222,0.0,0.0,0.0,3.0,2.0,29.0,0.0,0.0,0.0,3.58496260643005,0.0,5.75616073608398,19.0400009155273,0.0,0.23259262740612,3.01246571540833,233.332366943359,22.0,0.0,-131.683212280273,13.8313856124878,9.74158191680908,0.0,0.0,0.0,6.78815317153931,0.0,0.0,-32.9208030700684,3.0,0.0,0.0,0.0,-0.173516392707825,0.0,0.0,6.56798601150513,39.1560249328613,0.0,0.0,22.0980529785156,4.0,0.0,0.0,3.21209812164307,0.0,0.0,0.0,0.0,5.154700756073,4.0,0.0,2.64273452758789,1.0,6.0,0.0,0.721199631690979,0.287053763866425,6.0,0.0,2.48803377151489,2.22222232818604,0.0,5.0,1.33333337306976,3.0,0.2,0.0,0.0,4.0,0.0,0.0,63.5803642272949,0.239405080676079,0.0,0.0,0.0,-35.8821449279785,3.86641407012939,5.0,0.0,0.484001576900482,-8.97053623199463,0.0,36.8510131835938,0.0,12.8069496154785,0.0,1.33333337306976,29.2324562072754,2.0,0.0,1.42652654647827,34.8510131835938,0.0,0.0,0.0,2.5938,5.0,0.0,362.415679931641,5.69027423858643,0.0,22.0,350.808044433594,0.0,0.0,342.378082275391,2.95194792747498,13.5735864639282,0.0,0.864739656448364,172.777877807617,8.0,1.24000000953674,2.99647283554077,0.0,0.0,0.0,1.71428573131561,0.20918470621109,0.687969028949738,0.0,0.0,1.0,-0.0697282329201698,0.5,0.0,0.0,272.488403320312,0.0,-0.104592353105545,0.0,0.0,0.0697282329201698,0.0,0.333333343267441,0.0,0.0,-194.176345825195,0.0,0.0,0.0,0.707129895687103,0.0,153.781265258789,2.0,0.0,36.1329002380371,2.57599997520447,0.0,0.85630202293396,24.0,0.0,-0.483261704444885,0.0,0.0,-0.120815426111221,0.0,0.666666686534882,0.0,0.354643374681473,0.0,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.143697962164879,0.105155862867832,0.0810972228646278,0.0,0.0,0.0117880180478096,2.8860342502594,0.0,0.0,0.0,0.0,0.0,10.6695623397827,6.02146291732788,0.0,0.875259459018707,0.0,0.0,0.0,0.0,0.0,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,30.7637996673584,0.551020383834839,0.0,0.0,0.0,0.0,34.9720077514648,0.0,0.592591524124146,0.0,30.988
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,152.13399887085,10.0,0.0,0.0,0.326332598924637,0.972699999809265,11.9985122680664,0.0,1.63559591770172,0.0,10.0,0.0,0.444746911525726,5.76,1.0,2.0,0.195091232657433,5.53086419753086,1.0,141.0,0.135339453816414,0.0,0.0,4.32192802429199,0.0,0.946145296096802,271.049987792969,0.0,0.303577095270157,8.34888172149658,143.15544128418,38.0,0.598408460617065,-142.184432983398,11.1151247024536,9.16247272491455,0.0,0.0,0.333333343267441,30.3053131103516,0.0,2.21041893959045,-22.9171142578125,7.0,0.0,0.0,0.0,-0.32415696978569,0.0,79.4800033569336,4.5205397605896,238.046722412109,6.0,0.0,236.432098388672,0.0,0.0,3.0,16.2598743438721,0.0,0.0,0.0,0.0,7.98312759399414,9.0,0.0,4.70190715789795,3.0,10.0,0.0,0.236424937844276,0.426406502723694,10.0,0.0,3.60419034957886,5.76000022888184,0.0,9.0,2.54611206054688,5.53086423873901,0.333333333333333,0.0,0.0,0.0,0.0,0.977283895015717,54.5711631774902,0.0283181574195623,0.0,0.0,0.721404492855072,-54.2010154724121,16.448070526123,9.0,0.0,0.299881190061569,-8.73605346679688,0.0,18.3966674804688,0.402368932962418,14.0557765960693,0.0833333358168602,0.98559856414795,16.3291130065918,0.0,0.643950521945953,4.55243921279907,13.6323146820068,88.6271133422852,0.0,0.638071179389954,1.2432,9.0,8.66633987426758,450.91650390625,6.97463417053223,0.0,38.0,435.928314208984,0.0,0.0,451.004272460938,3.84184956550598,22.1719303131104,0.0,3.56001710891724,377.007293701172,20.0,1.46000003814697,2.41096806526184,1.0,0.0,265.070159912109,1.40790450572968,0.279083609580994,0.654934763908386,0.294998288154602,0.0,0.333333343267441,-0.215917870402336,0.75,0.167138949036598,0.5,292.575042724609,0.0,0.0902719870209694,2.0,0.0954124182462692,0.0347242802381516,0.232493728399277,0.428571432828903,0.0,-0.0830821320414543,94.8912811279297,0.0,0.025000000372529,0.0,0.680779933929443,0.0,378.616516113281,6.0,0.0,39.1769905090332,1.63300001621246,0.0,0.375536799430847,96.0,0.0,-0.372989594936371,0.0,0.0,-0.0601180084049702,0.0,0.577350258827209,0.0,0.305621832609177,0.0,5.0,0.0,0.0,1.0,5.0,0.767506301403046,0.0,0.0,3.0,1.0,0.624463200569153,0.1589565128088,0.620227575302124,0.0,1.0,0.0426542013883591,18.1247482299805,0.0,79.48,1.0,0.0,1.0,90.7439270019531,90.1284255981445,0.0,6.19829940795898,0.0,2.0,0.0,0.0,0.0,0.0,0.314686119556427,0.0,0.0,2.82574987411499,0.0,0.0,40.3573989868164,0.0,0.0,0.0,0.0,0.0,31.972677230835,1.0,0.908526837825775,0.0,43.6968
-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%2C1-3H3,11.0,277.625993728638,20.0,2.0,0.0,0.206901207566261,1.53229999542236,11.9943561553955,0.0,1.36266052722931,4.0,16.3718820861678,0.0,1.87243902683258,6.84,0.0,4.0,1.86849462985992,4.49632653061224,4.0,802.0,2.107017993927,6.0,0.0,5.32192802429199,0.0,2.34794330596924,1469.06005859375,0.0,0.157485395669937,12.4545564651489,175.720153808594,102.0,1.5,-329.381805419922,2.32746315002441,10.5402278900146,2.93766689300537,6.0,0.5,96.7106704711914,0.0,3.04879641532898,-24.8465671539307,9.0,1.41421353816986,3.0,0.0,-0.387899845838547,0.0,60.1699981689453,6.04577732086182,383.924255371094,7.0,0.0,719.653747558594,1.0,0.0,3.0,21.0866298675537,0.0,1.0,0.0,0.0,14.7507123947144,27.0,0.144337564706802,9.3760290145874,5.0,16.3718814849854,0.16666667163372,1.30345904827118,0.375020027160645,8.0,0.0,9.22469139099121,6.84000015258789,0.249296993017197,21.0,6.75450992584229,4.4963264465332,0.238095238095238,0.0,0.0,1.0,0.0,4.782310962677,98.3407974243164,0.104657202959061,0.0,0.0,3.61370658874512,-184.336685180664,28.3665542602539,21.0,1.0,0.474224448204041,-13.9052419662476,0.0,30.3416557312012,2.35476040840149,25.1389274597168,1.45804238319397,3.81979632377625,37.5021171569824,2.0,4.62952470779419,6.48038959503174,35.7742614746094,48.8034057617188,0.0,6.47435474395752,2.9161,21.0,32.7127952575684,1296.13427734375,12.814884185791,0.0,102.0,1479.79638671875,0.0,1.0,2016.54553222656,7.06704139709473,46.3934478759766,0.0,4.67070817947388,1840.57885742188,42.0,2.33999991416931,6.42242479324341,3.0,0.0,1753.09838867188,3.476322889328,0.418490797281265,0.382217705249786,2.07447123527527,0.0,2.10257887840271,-0.232851639389992,0.800000011920929,1.34212267398834,0.333333343267441,510.841003417969,1.4622209072113,-0.0349109284579754,0.0,0.743900299072266,0.091221734881401,0.0872043147683144,0.444444447755814,0.0,-0.0585300773382187,208.2041015625,3.0,0.38742607831955,0.0,0.506218373775482,0.0,1049.03552246094,8.0,0.0,45.9331970214844,2.32299995422363,0.0559016987681389,0.313985347747803,305.0,0.0600526407361031,-0.588555514812469,0.0,0.0746473297476768,-0.044397059828043,0.0,2.32824087142944,2.0,0.112210899591446,0.288675129413605,4.0,0.636082768440247,0.0,1.0,5.0,0.912795662879944,0.0,0.16666667163372,5.0,1.0,0.686014652252197,0.140242084860802,1.28591251373291,0.0,1.0,0.0376786217093468,44.8030052185059,0.0,60.17,1.0,1.0,0.0,214.861053466797,402.750183105469,4.0,11.8010149002075,0.0,0.0,0.0,0.0,4.35397911071777,8.45763683319092,1.84972977638245,0.0,1.17203116416931,0.712430119514465,0.288675129413605,0.0,82.8514022827148,0.258731633424759,6.0,2.0,0.0,0.0745356008410454,34.9688529968262,1.0,0.74714469909668,1.0,76.6008
-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%2C1-2H3,12.0,397.151989936829,28.0,0.0,1.0,0.160559579730034,3.4368999004364,11.8500003814697,2.0,1.36476194858551,2.0,22.68,1.0,2.40368151664734,9.87128177393186,2.0,3.0,2.63956999778748,5.3890306122449,2.0,2244.0,3.07159948348999,12.0,0.0,5.80735492706299,1.0,11.8122816085815,1645.06005859375,1.0,0.267452269792557,18.1958484649658,327.221649169922,146.0,0.5,-631.533569335938,2.08051228523254,10.3236637115479,2.62408518791199,12.0,0.0,170.364334106445,0.0,3.7276782989502,-44.8833847045898,15.0,0.0,2.0,0.0,-0.310028731822968,0.0,59.3199996948242,4.57111835479736,374.909027099609,13.0,0.200000002980232,723.569519042969,2.0,0.0,2.0,23.5971736907959,0.16666667163372,1.0,0.547409534454346,0.0,20.3111896514893,39.0,0.496193736791611,13.3237352371216,7.0,22.6800003051758,1.11689782142639,1.59892046451569,0.207082703709602,6.0,0.0,12.496955871582,9.87128162384033,1.35620033740997,30.0,9.39123249053955,5.79561042785645,0.233333333333333,0.0,0.0,2.0,0.0,7.76993560791016,229.752365112305,0.0878728181123734,0.0,0.0,6.08528327941895,-443.419067382812,27.0609321594238,30.0,0.0,0.416567862033844,-31.5140018463135,0.0,46.1089019775391,3.56999564170837,35.7301216125488,2.44967555999756,4.28947687149048,55.2136192321777,3.0,6.53918361663818,12.8288822174072,47.2761383056641,102.910339355469,0.0,8.57184410095215,6.17798,30.0,52.6226997375488,1811.08508300781,16.9452991485596,0.0,146.0,2114.01782226562,0.0,0.0,2695.203125,9.54046726226807,59.2550659179688,0.0,3.76804542541504,2598.23974609375,47.0,3.22000002861023,8.22262954711914,0.0,0.0,2520.44677734375,5.04648208618164,0.558789670467377,0.479098588228226,3.29991459846497,0.0,7.59643507003784,-0.271676242351532,0.875,2.28256034851074,0.534522473812103,599.220336914062,2.6198399066925,-0.000114276852400508,2.0,1.07736527919769,0.0854881331324577,0.146568641066551,0.466666668653488,0.0,-0.148586750030518,47.687370300293,3.0,0.520017266273499,0.0,0.469095498323441,0.16666667163372,1355.10302734375,14.0,0.512891709804535,68.4805603027344,3.89199995994568,0.407229274511337,0.466040968894958,680.0,0.580476403236389,-0.899452984333038,0.0,0.635506510734558,-0.0639245510101318,0.0,2.51029205322266,3.0,0.138510793447495,0.16666667163372,4.0,0.365450888872147,1.0,0.0,4.0,0.853431344032288,0.0,0.136082768440247,7.0,2.0,0.533959031105042,0.278783351182938,1.03053402900696,0.0,0.0,0.0336079522967339,74.8769760131836,0.0,59.32,0.0,1.0,0.0,263.235137939453,508.040374755859,9.0,16.5683002471924,0.0,0.0,0.0,0.0,12.9015808105469,18.8104515075684,1.80074167251587,0.0,1.51637172698975,0.130679339170456,0.16666667163372,0.0,118.437103271484,0.213089123368263,12.0,0.0,1.0,0.096225045621395,34.969856262207,0.0,0.748913764953613,1.0,107.954
-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%2C1-2H3,11.0,305.235999107361,19.0,1.0,1.0,0.18721716105938,0.854099988937378,11.9885759353638,0.0,1.35733711719513,0.0,15.39,0.0,4.74324178695679,6.63520408163265,1.0,6.0,4.57761096954346,3.55555555555556,0.0,728.0,2.79526042938232,6.0,0.0,5.24792766571045,0.0,0.72948682308197,814.090026855469,1.0,0.324238181114197,16.7558574676514,138.042114257812,96.0,0.25,-239.383590698242,1.08234167098999,11.3380661010742,1.31000518798828,6.0,1.0,104.854804992676,0.0,0.863054394721985,-20.5627517700195,10.0,1.41421353816986,0.0,,-0.347426176071167,0.0,130.029998779297,5.3509521484375,431.134918212891,11.0,0.5,747.645935058594,,0.0,2.0,27.6056613922119,0.0,0.0,0.0,0.0,13.8804693222046,30.0,0.0,9.09346580505371,5.0,15.3900003433228,0.138888895511627,1.05685317516327,0.15922050178051,8.0,0.0,7.96138000488281,6.63520431518555,0.280444771051407,20.0,7.12082433700562,3.55555558204651,0.25,,0.0,0.0,0.0,4.87221908569336,78.5704040527344,0.0630736500024796,0.0,,3.68945693969727,-136.251647949219,27.094898223877,20.0,1.0,0.335444241762161,-11.7038459777832,0.0,40.3092918395996,2.57483100891113,40.5249900817871,1.72535836696625,3.80316400527954,54.220458984375,0.0,4.96548461914062,13.0311288833618,48.3471717834473,63.3549346923828,0.0,5.25096607208252,2.6501,20.0,37.1948661804199,1307.13879394531,12.9795970916748,0.0,96.0,1506.0458984375,0.0,1.0,2035.63879394531,9.6092185974121,42.071102142334,0.0,2.66787624359131,2011.57348632812,33.0,1.57000005245209,10.0795593261719,2.0,0.0,1496.37646484375,8.13727188110352,0.504751443862915,0.542685151100159,4.12775993347168,0.0,2.38110160827637,-0.357576221227646,1.0,2.71691417694092,0.333333343267441,505.822113037109,0.0,0.293909937143326,1.0,1.82020795345306,-0.354140281677246,0.111309722065926,0.5,0.0,0.258502542972565,293.092803955078,0.0,1.13288271427155,0.0,0.479207664728165,0.0,987.029541015625,9.0,0.0,48.1684150695801,2.2590000629425,0.0,0.242529317736626,306.0,0.0417532026767731,-0.420578449964523,,0.0595027692615986,-0.0361271612346172,,1.58864283561707,2.0,0.144377589225769,0.176776692271233,7.0,0.242833852767944,0.0,0.0,8.0,0.888690292835236,0.0,0.0,5.0,2.0,0.757470667362213,0.333279371261597,1.31355595588684,0.0,0.0,0.0485010109841824,51.3569831848145,,133.44,0.0,0.0,,245.392105102539,425.542907714844,4.0,15.7125091552734,,0.0,0.0,0.0,4.11402320861816,6.5518536567688,2.45992827415466,0.0,0.0,0.599343419075012,0.335410207509995,0.0,84.1751022338867,0.0501469224691391,5.0,2.0,0.0,0.0,31.9730739593506,0.0,0.766881823539734,0.0,79.918
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,194.193997383118,14.0,3.0,0.0,0.283583015203476,1.99590003490448,11.8900003433228,2.0,1.38633692264557,3.0,14.0,0.0,0.913992822170258,7.3125,0.0,2.0,1.32603025436401,7.04,8.0,326.0,1.81865477561951,0.0,0.0,4.80735492706299,0.0,3.98361682891846,1114.03002929688,1.0,0.261192947626114,12.7345390319824,110.993209838867,58.0,1.95206499099731,-104.671089172363,7.09891128540039,10.6743192672729,4.31086349487305,0.0,0.0,89.7113800048828,0.0,4.93842363357544,-12.0646867752075,7.0,0.0,0.0,0.0,-0.267503768205643,0.0,45.6100006103516,6.00627517700195,428.778778076172,3.0,0.0,404.355743408203,0.0,0.0,5.0,12.3966598510742,0.0,0.0,0.0,0.0,11.13782787323,15.0,0.0,6.46843290328979,7.0,14.0,0.0,0.982005536556244,0.364770174026489,14.0,0.0,5.78513669967651,7.3125,0.0,13.0,3.09706258773804,7.03999996185303,0.538461538461538,0.0,0.0,0.0,0.0,2.46288251876831,59.9110260009766,0.0771135538816452,0.0,0.0,1.68591642379761,-56.4985237121582,30.3617610931396,13.0,1.0,0.534626483917236,-6.51217985153198,0.0,21.2622108459473,0.793148458003998,17.1702175140381,0.272165536880493,1.44837236404419,23.2254848480225,2.0,2.0526397228241,7.10735321044922,20.1667728424072,29.7142887115479,0.0,2.8844633102417,3.4735,13.0,21.5020313262939,906.892700195312,10.8562278747559,0.0,58.0,948.465698242188,0.0,0.0,1109.357421875,6.37158870697021,39.4982376098633,0.0,4.64518022537231,1069.05310058594,37.0,2.33999991416931,5.60686302185059,0.0,0.0,1058.50415039062,2.49090623855591,0.208113744854927,0.407050162553787,1.89851129055023,0.0,0.908560276031494,-0.177168428897858,0.75,1.3264023065567,0.0,510.057678222656,0.0,0.144861578941345,1.0,0.772484064102173,-0.0708579793572426,0.0550497025251389,0.428571432828903,0.0,-0.00427625421434641,317.785552978516,4.0,0.31622776389122,0.0,0.44466033577919,0.0,509.026824951172,6.0,0.0,24.4613456726074,2.88199996948242,0.0,0.20562981069088,142.0,0.0,-0.193917244672775,0.0,0.0,-0.0223514512181282,0.0,1.21886551380157,0.0,0.276919722557068,0.0,3.0,0.117851130664349,0.0,0.0,3.0,0.9449502825737,0.0,0.0,7.0,0.0,0.794370174407959,0.168587207794189,0.749123215675354,0.0,0.0,0.0229664761573076,44.5559883117676,0.0,45.61,0.0,0.0,1.0,231.442764282227,218.259902954102,0.0,6.69136953353882,0.0,0.0,0.0,0.0,0.94494080543518,3.91332173347473,1.04010343551636,0.0,0.0,1.14955520629883,0.0,0.0,63.1865997314453,0.0559016987681389,0.0,0.0,0.0,0.0,31.9720726013184,0.0,0.725658714771271,0.0,64.777
-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%2C1-3H3,6.0,379.24499130249,26.0,3.0,3.0,0.136571735143661,2.82789993286133,11.9985389709473,1.0,1.27524411678314,3.0,22.2908093278464,0.0,1.70890617370605,9.0,2.0,4.0,2.67664432525635,5.09342560553633,6.0,1409.0,3.63026452064514,6.0,0.0,5.70043992996216,0.0,7.99701833724976,1286.09997558594,1.0,0.43393662571907,13.6716756820679,336.091827392578,134.0,0.650697648525238,-775.813354492188,2.32586574554443,12.3979806900024,1.71158242225647,6.0,0.25,129.020706176758,0.0,6.76752805709839,-64.3029861450195,8.0,0.0,0.474957138299942,0.0,-0.315378755331039,0.0,,3.98278117179871,383.188690185547,11.0,0.0,884.52880859375,0.0,0.0,3.0,34.8923721313477,0.0,1.0,0.0,5.0,19.6459007263184,43.0,0.144337564706802,12.0736045837402,7.0,22.2908096313477,0.128694251179695,1.76050341129303,0.352868109941483,4.0,0.0,11.9942655563354,9.0,0.229547947645187,27.0,8.43130302429199,5.09342575073242,0.259259259259259,0.0,0.0,5.0,0.0,7.12264728546143,241.74430847168,0.128770127892494,0.0,0.0,6.00067853927612,-558.027404785156,32.3935203552246,27.0,0.0,0.365044683218002,-46.2518882751465,1.0,41.9068870544434,4.83287715911865,34.9095115661621,3.38229084014893,5.07971811294556,56.8059005737305,2.0,8.1603889465332,7.08687353134155,55.9631538391113,215.337097167969,0.0,13.446964263916,3.9521,27.0,73.9738082885742,1711.43823242188,15.1015119552612,0.0,134.0,2057.220703125,0.0,2.0,2993.30590820312,8.74050235748291,48.9844818115234,0.0,4.82429790496826,3255.21704101562,43.0,2.11999988555908,7.08116912841797,0.0,0.0,3564.81762695312,4.59855556488037,0.971291303634644,0.473785579204559,3.59945678710938,0.0,15.1628198623657,-0.551568448543549,1.0,2.37747883796692,0.5,503.943420410156,2.9691801071167,-0.0241425950080156,2.0,1.67750775814056,0.236136689782143,0.299378454685211,0.5,0.0,-0.121181078255177,47.096866607666,2.0,1.01265168190002,0.0,0.436413884162903,0.0,1660.34216308594,7.0,0.0,99.1953582763672,3.79699993133545,0.136930644512177,0.467261135578156,346.0,0.0824407413601875,-1.07859635353088,0.0,0.107379287481308,-0.0893990397453308,0.0,3.12221479415894,5.0,0.187957257032394,0.288675129413605,5.0,0.799125611782074,0.0,0.0,5.0,0.700621545314789,0.0,0.117851130664349,7.0,1.0,0.532738864421844,0.138771325349808,1.22974109649658,0.0,0.0,0.0485101044178009,55.1588516235352,0.0,76.85,0.0,0.0,1.0,275.620178222656,636.224304199219,0.0,25.0974044799805,0.0,1.0,0.0,0.0,1.02598559856415,7.61990022659302,1.09606504440308,0.0,0.646330416202545,5.55043125152588,0.0134987309575081,0.0,89.127700805664,0.152135610580444,2.0,0.0,0.0,0.00301840808242559,31.9725723266602,0.0,0.743846356868744,1.0,85.1307
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,6.0,210.080995559692,15.0,0.0,0.0,0.166287913918495,-1.1311000585556,,0.0,1.29762136936188,0.0,13.0666666666667,0.0,0.535280406475067,5.36507936507936,0.0,0.0,0.532125055789948,3.5,0.0,354.0,0.580078661441803,6.0,0.0,4.90689039230347,0.0,1.27938723564148,114.089996337891,6.0,,7.53909492492676,314.245849609375,72.0,0.0,-239.458038330078,7.39241361618042,,0.0,6.0,0.0,22.0744686126709,0.0,0.0,-35.5070724487305,6.0,0.0,0.0,0.0,,0.0,102.419998168945,,156.666152954102,15.0,0.0,119.380958557129,0.0,0.0,0.0,10.7970561981201,0.0,0.0,0.0,0.0,11.5854215621948,21.0,0.0,6.9135913848877,3.0,13.0666666030884,0.0680413842201233,0.0182091146707535,0.498773723840714,3.0,0.0,6.71939659118652,5.36507940292358,0.117851130664349,15.0,4.6449236869812,3.5,0.2,0.0,3.0,0.0,0.0,3.08827424049377,147.982131958008,0.00241529173217714,0.0,0.0,2.83909130096436,-112.763656616211,7.04762077331543,15.0,0.0,0.332940936088562,-16.7207050323486,0.0,20.7267780303955,1.94140303134918,18.8193511962891,0.856304705142975,2.99156379699707,26.3130702972412,0.0,2.87944531440735,3.76058316230774,25.9822158813477,0.0,0.0,4.55764055252075,2.9808,15.0,23.5636234283447,534.051452636719,7.02318143844604,0.0,72.0,616.97412109375,0.0,0.0,825.737976074219,3.49831628799438,20.6723785400391,0.0,3.76030254364014,776.669311523438,18.0,1.12999999523163,2.47893881797791,0.0,0.0,573.351501464844,1.51975381374359,0.178043529391289,0.482389807701111,0.89577466249466,3.1143274307251,1.5,0.0247188322246075,0.5,0.58013653755188,0.0,470.911987304688,0.0,0.0253361593931913,0.0,0.238571837544441,-0.00217214855365455,0.0,0.333333343267441,0.0,-0.204676657915115,-157.579681396484,0.0,0.0935294553637505,3.0,0.48229056596756,0.0,358.838989257812,5.0,0.0,46.304126739502,-0.0240000002086163,0.0,0.667313277721405,147.0,0.0240562614053488,-0.50849848985672,0.0,0.0322748608887196,-0.0754006505012512,0.0,1.5,3.0,0.171776577830315,0.0,6.0,0.5,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.332686692476273,0.124108225107193,0.253510117530823,0.0,0.0,0.0229279696941376,14.2778797149658,0.0,137.46,0.0,0.0,0.0,73.7759704589844,56.2179222106934,3.0,5.08446311950684,0.0,0.0,0.0,0.0,1.5,6.2402515411377,0.335410207509995,0.75,0.0,1.1560583114624,0.0,0.0,22.3526000976562,0.0372678004205227,6.0,0.0,0.0,0.0,,0.0,0.491890698671341,0.0,52.908
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,213.919996261597,11.0,0.0,0.0,0.227560520172119,1.03320002555847,11.9985990524292,0.0,1.25241148471832,2.0,11.0,0.0,0.504617691040039,4.79289940828402,2.0,4.0,0.386088639497757,4.44444444444444,0.0,168.0,0.272350877523422,0.0,0.0,4.45943164825439,0.0,1.06750226020813,179.070007324219,1.0,0.457887351512909,8.67974090576172,210.085037231445,46.0,0.25,-264.473358154297,3.13664197921753,8.39773941040039,0.5,0.0,0.0,39.304759979248,0.0,0.400000005960464,-32.033203125,6.0,0.0,0.0,0.0,-0.287472993135452,0.0,54.5699996948242,3.13474416732788,232.563232421875,7.0,1.5,292.770874023438,2.0,0.0,2.0,18.4341163635254,0.0,0.0,0.0,0.0,8.90577697753906,12.0,0.0,5.03782272338867,4.0,11.0,0.0,0.675791501998901,0.34768483042717,11.0,0.0,4.45028877258301,4.79289960861206,0.0,10.0,3.03234791755676,4.44444465637207,0.4,0.0,0.0,2.0,0.0,1.24069023132324,92.993782043457,0.0778584852814674,0.0,1.0,0.901047587394714,-117.06867980957,22.6784496307373,10.0,0.0,0.334937065839767,-14.1794424057007,0.0,35.1737976074219,0.40824830532074,24.6407566070557,0.0,2.12078189849854,34.3316535949707,0.0,1.92951393127441,4.98613500595093,22.4316387176514,66.2688827514648,0.0,1.3216780424118,2.6804,10.0,22.2203903198242,341.682891845703,7.6492862701416,0.0,46.0,340.519897460938,0.0,0.0,375.244720458984,3.57076072692871,22.9055519104004,0.0,3.01781415939331,310.168304443359,18.0,1.12999999523163,2.79270768165588,0.0,0.0,243.106704711914,1.21125984191895,0.62253075838089,0.440466374158859,0.517270445823669,0.0,0.0,-0.606948912143707,1.0,0.284269422292709,1.5,376.37939453125,0.0,0.545852959156036,1.0,0.146458253264427,-0.253500878810883,0.149710029363632,0.5,0.0,-0.153742998838425,22.4781932830811,0.0,0.0,0.0,0.477007985115051,0.0,557.244201660156,5.0,0.0,50.4673194885254,1.20700001716614,0.0,0.474609404802322,94.0,0.0,-0.597479701042175,0.0,0.0,-0.0723671689629555,0.0,1.33502495288849,0.0,0.363705605268478,0.176776692271233,4.0,0.0,1.0,0.0,4.0,0.85029000043869,0.0,0.0,4.0,3.0,0.525390565395355,0.180842518806458,0.661407470703125,0.0,0.0,0.0416450649499893,20.4562301635742,0.0,54.57,0.0,0.0,0.0,102.943717956543,129.594512939453,0.0,8.15983009338379,0.0,0.0,0.0,0.0,0.0,1.0,0.553819298744202,0.0,0.0,0.320574879646301,0.0186432246118784,0.0,42.2757987976074,0.0,0.0,0.0,0.0,0.0,34.970157623291,0.0,0.729863286018372,0.0,42.4985
-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%29,12.0,470.290987014771,35.0,0.0,4.0,0.0881693810224533,3.05649995803833,,0.0,1.29742765426636,5.0,29.554419284149,0.0,1.99808990955353,12.6975308641975,2.0,4.0,1.90088188648224,10.0017236426314,4.0,4426.0,1.75991356372833,12.0,0.0,6.12928295135498,0.0,9.34219264984131,2174.10009765625,0.0,,29.1240825653076,483.922302246094,182.0,0.5,-1234.484375,0.651797473430634,,3.41147565841675,12.0,2.94168281555176,507.550750732422,0.0,1.35937869548798,-57.9416961669922,16.0,0.0,1.03291809558868,0.0,,0.0,,,462.024932861328,25.0,0.0,1178.62426757812,0.0,0.225138455629349,2.0,32.6280136108398,0.0,2.0,0.0,6.0,25.692024230957,50.0,0.0,16.3164291381836,8.0,29.5544185638428,0.238835453987122,1.57513272762299,0.31636318564415,7.0,0.0,16.8730144500732,12.69753074646,0.396553069353104,37.0,11.5512113571167,10.0017232894897,0.216216216216216,0.0,0.0,6.0,0.0,8.2292594909668,457.764953613281,0.0540835149586201,0.0,0.0,6.67625570297241,-1167.75708007812,33.4753456115723,37.0,0.0,0.461395382881165,-54.8097839355469,0.0,45.4522171020508,4.8347601890564,41.8478088378906,2.99500036239624,6.66292095184326,68.5800476074219,0.0,7.65622472763062,18.3351631164551,59.6956214904785,48.4658737182617,0.0,8.3704481124878,6.14620000000001,37.0,48.4770889282227,2024.63159179688,19.0046310424805,0.0,182.0,2300.72583007812,0.0,1.0,3067.30712890625,10.6457033157349,65.7446517944336,0.0,9.21378803253174,2934.60424804688,56.0,3.10999989509583,8.73727607727051,1.0,0.0,2450.2490234375,5.05960083007812,0.735583603382111,0.466237127780914,2.97998738288879,0.0,2.6993362903595,-0.513915777206421,1.0,2.0638587474823,0.0,897.481323242188,2.83667850494385,0.177283003926277,2.0,1.10510015487671,0.0135939018800855,0.0512352809309959,0.5,0.0,-0.0489122979342937,-21.8973598480225,2.0,0.522680282592773,0.0,0.369795143604279,0.0,2413.10864257812,15.0,0.0,90.569709777832,10.9490003585815,0.0,0.511574327945709,923.0,0.0835064053535461,-1.30502450466156,0.0,0.12972991168499,-0.0612525679171085,0.0,5.04432916641235,4.0,0.163326501846313,0.82735025882721,4.0,0.866025388240814,6.0,0.0,4.0,0.948764741420746,2.0,0.288675129413605,8.0,0.0,0.488425701856613,0.2221649736166,1.24597251415253,0.0,2.0,0.0344924256205559,212.329559326172,0.0,48.78,2.0,0.0,0.0,437.051208496094,1114.91638183594,8.0,30.8643798828125,0.0,3.0,0.0,0.0,18.7284889221191,20.1678562164307,1.96494150161743,0.0,6.42616891860962,2.42438006401062,0.276997476816177,0.0,74.0213012695312,0.0714285746216774,13.0,1.0,0.0,0.00899915397167206,,0.0,0.815323829650879,0.0,120.2498
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,123.896003723145,4.0,0.0,0.0,,-3.18639993667603,30.8737621307373,0.0,,0.0,1.0,0.0,0.0,0.0833333333333333,0.0,0.0,0.0,0.00694444444444444,0.0,6.0,0.0,0.0,0.0,3.0,0.0,10.1531448364258,24.0400009155273,0.0,0.100040391087532,,,36.0,0.0,,,0.100040391087532,0.0,0.0,0.0,,0.0,0.0,,1.0,0.0,0.0,0.0,-0.100000001490116,0.0,,-0.100000001490116,,0.0,0.0,,0.0,0.0,0.0,,0.577350258827209,0.0,1.66666662693024,0.0,2.30940103530884,0.0,0.0,2.0,0.0,1.0,0.0,,,0.0,0.0,2.30940103530884,0.0833333358168602,0.0,6.0,1.33333337306976,0.015625,0.0,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.0,,0.0,6.0,0.0,,,0.0,26.601655960083,0.0,39.9024810791016,0.0,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,3.4448,6.0,0.0,0.0,5.36656332015991,0.0,36.0,0.0,0.0,3.0,0.0,10.8000001907349,14.5200004577637,0.0,,0.0,4.0,1.01999998092651,28.9794406890869,0.0,0.0,0.0,38.8800010681152,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,,0.0,0.0,0.0,,7.24486017227173,,0.0,48.5999984741211,,0.0,0.0,,12.0,0.0,,0.0,0.0,,0.0,0.444444447755814,0.0,,0.0,4.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,,,0.0,0.0,,,0.0,54.36,0.0,0.0,0.0,,,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,12.960000038147,0.0,0.0,,0.0,0.0,27.3439998626709,0.0,0.0,0.0,0.0,0.0,31.073802947998,0.0,,0.0,27.68
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,106.938997268677,5.0,1.0,0.0,0.476484477519989,1.51820003986359,11.9986352920532,0.0,1.18125581741333,3.0,5.0,0.0,0.0,4.0,1.0,0.0,0.0,4.0,1.0,20.0,0.0,0.0,0.0,3.32192802429199,0.0,2.30493116378784,44.0200004577637,0.0,0.087548516690731,3.40789270401001,187.053497314453,14.0,0.0,-66.3063125610352,36.1017227172852,7.11486625671387,0.0,0.0,0.0,6.56432390213013,0.0,0.0,-25.7713184356689,4.0,0.0,0.0,0.0,-0.1925930082798,0.0,0.0,5.25948715209961,191.571792602539,2.0,0.0,67.9079513549805,2.0,0.0,0.0,11.0786876678467,0.0,0.0,0.0,0.0,4.12132024765015,2.0,0.0,2.41421365737915,1.0,5.0,0.0,0.279278516769409,0.220146894454956,5.0,0.0,1.35355341434479,4.0,0.0,4.0,0.70710676908493,4.0,0.25,0.0,0.0,2.0,0.0,0.353553384542465,70.8231887817383,0.0819505006074905,0.0,0.0,0.0,-25.1052474975586,5.21282815933228,4.0,0.0,0.249254256486893,-9.7576732635498,0.0,20.4255065917969,0.0,7.90347480773926,0.0,0.0,6.90347480773926,0.0,0.0,2.37837719917297,5.90347480773926,0.0,0.0,0.0,1.9777,4.0,8.71275329589844,206.063125610352,4.12959432601929,0.0,14.0,174.897933959961,0.0,0.0,125.042137145996,2.19801902770996,12.3071718215942,0.0,0.750237047672272,74.689338684082,9.0,1.57000005245209,1.0765768289566,0.0,0.0,28.1061096191406,0.534522473812103,0.0772592276334763,0.497304528951645,0.303045749664307,0.0,0.0,-0.0332078598439693,1.0,0.0,0.0,378.625305175781,0.0,0.0113530382514,0.0,0.0,-0.0365978591144085,0.0,0.5,0.0,0.0198230687528849,4.51829767227173,0.0,0.0,0.0,0.434697031974792,0.0,134.214263916016,3.0,0.0,36.8500061035156,2.09899997711182,0.0,0.49403327703476,24.0,0.0,-0.175123825669289,0.0,0.0,-0.0680654942989349,0.0,0.0,0.0,0.231378927826881,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,0.50596672296524,0.273426949977875,0.179353967308998,0.0,0.0,0.0292602945119143,2.65810132026672,0.0,0.0,0.0,0.0,0.0,72.5339279174805,25.7116680145264,0.0,4.19467163085938,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,11.6038112640381,0.0,0.0,25.2765998840332,0.0,1.0,0.0,0.0,0.0,34.9701538085938,0.0,0.922166585922241,0.0,25.713
-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%29,0.0,826.531978607178,64.0,6.0,3.0,,-0.0340999998152256,11.9965934753418,5.0,,0.0,51.84,0.0,6.3322696685791,21.9657142857143,2.0,15.0,9.326904296875,11.4667709912465,12.0,18992.0,11.4996032714844,0.0,0.0,7.0,0.0,0.00116281001828611,16417.150390625,1.0,0.272026360034943,,,350.0,4.87547540664673,,,12.167293548584,15.8393592834473,0.0,0.0,,0.0,29.6177463531494,,23.0,0.0,2.35694646835327,0.0,-0.386137217283249,0.0,,4.83917951583862,,4.0,6.05961799621582,,0.0,0.16666667163372,11.0,,0.0,2.0,0.0,0.0,46.2496185302734,123.0,0.0833333358168602,30.3532676696777,8.0,51.8400001525879,0.506729900836945,,,4.0,0.0,29.1637535095215,21.9657135009766,1.31107461452484,70.0,24.4122524261475,11.4667711257935,0.114285714285714,0.0,0.0,0.0,0.0,20.983907699585,,,0.0,0.0,17.2460155487061,,101.242111206055,70.0,0.0,,,0.0,75.2025527954102,12.1809005737305,78.3025741577148,9.43714332580566,13.4904747009277,121.437301635742,18.0,22.9466209411621,,143.1455078125,,0.0,34.0477447509766,5.9714,70.0,151.914642333984,4942.9794921875,39.455982208252,0.0,350.0,5924.15966796875,0.0,6.0,8713.416015625,23.2689037322998,147.243896484375,0.0,,9852.1748046875,137.0,5.19999980926514,19.4905586242676,3.0,0.0,9957.6630859375,14.2921676635742,2.11632251739502,,10.8400774002075,0.607379555702209,0.0,-1.07766318321228,0.916666686534882,7.5932936668396,4.11645174026489,,7.49320316314697,-0.0454118326306343,5.0,4.62508964538574,-0.134347945451736,,0.47826087474823,0.0,0.215791299939156,,4.0,3.17408180236816,0.0,,0.0,,22.0,0.0,,2.40199995040894,0.0416666679084301,,2548.0,0.239431649446487,,0.0,0.504789769649506,,0.0,5.96148014068604,0.0,,0.221225038170815,15.0,1.60626041889191,7.0,3.0,15.0,,0.0,0.126679942011833,8.0,10.0,,,,1.0,3.0,,,0.0,182.42,3.0,0.0,0.0,,,0.0,,0.0,1.0,0.0,0.0,13.1667699813843,45.442325592041,3.23596811294556,0.0,5.5802435874939,,0.071288488805294,0.0,229.431701660156,0.592726051807404,7.0,0.0,0.0,0.0347569063305855,16.0083618164062,3.0,,18.0,236.2074
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,6.0,222.091995239258,16.0,0.0,1.0,0.159170120954514,1.60720002651215,,0.0,1.23158371448517,0.0,14.0625,0.0,0.878476858139038,5.55765595463138,0.0,0.0,0.983613908290863,3.25,1.0,408.0,1.05387628078461,6.0,0.0,5.0,0.0,2.58309173583984,201.089996337891,6.0,,8.06424999237061,289.900207519531,78.0,0.0,-230.784973144531,7.18478012084961,,0.666666686534882,6.0,0.0,28.4116020202637,0.0,2.0,-33.7856712341309,6.0,0.0,0.0,0.0,,0.0,102.419998168945,,105.852233886719,15.0,0.0,84.2672882080078,0.0,0.0,1.0,5.33797597885132,0.0,0.0,0.0,0.0,12.4556655883789,25.0,0.0,7.34111166000366,3.0,14.0625,0.0555555559694767,0.234979450702667,0.413318306207657,2.0,0.0,7.15036106109619,5.55765581130981,0.151780605316162,16.0,5.15594100952148,3.25,0.1875,0.0,3.0,0.0,0.0,3.84511208534241,114.728706359863,0.0291384141892195,0.0,0.0,2.87405204772949,-91.3337097167969,9.23403453826904,16.0,0.0,0.307329624891281,-13.3707618713379,0.0,21.7267780303955,2.1725332736969,19.8193511962891,0.786863386631012,3.47864675521851,28.3130702972412,0.0,4.55761384963989,4.49616861343384,30.3145866394043,0.0,0.0,6.33161878585815,3.2892,16.0,29.8919906616211,641.642272949219,7.94583129882812,0.0,78.0,749.442321777344,0.0,0.0,1039.01818847656,3.92096614837646,23.7659645080566,0.0,3.33310198783875,1047.21899414062,21.0,1.24000000953674,2.88035082817078,0.0,0.0,778.664245605469,1.94183719158173,0.17491489648819,0.467902064323425,1.15422284603119,3.1143274307251,3.53277564048767,0.0169459618628025,0.5,0.676073610782623,0.0,395.75244140625,0.0,0.0294029656797647,0.0,0.311330437660217,0.0129863806068897,0.0,0.333333343267441,0.0,-0.214661285281181,-184.047958374023,0.0,0.101455949246883,3.0,0.45635199546814,0.0,315.05224609375,5.0,0.0,39.123649597168,3.10800004005432,0.0,0.732529163360596,158.0,0.020833333954215,-0.583154916763306,0.0,0.0487841814756393,-0.0853707268834114,0.0,1.63128232955933,4.0,0.168065756559372,0.0,6.0,0.595967054367065,0.0,0.0,0.0,1.0,0.0,0.0,3.0,0.0,0.267470836639404,0.16815747320652,0.212929308414459,0.0,0.0,0.0134881697595119,16.82590675354,0.0,137.46,0.0,0.0,0.0,41.8912773132324,33.3489837646484,2.0,2.1125168800354,0.0,0.0,0.0,0.0,0.5,5.11154460906982,0.440438449382782,0.75,0.0,0.539115011692047,0.0,0.0,84.3436965942383,0.0984888970851898,5.0,0.0,0.0,0.0,,0.0,0.494092851877213,0.0,57.645
-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%2C1-4H3,0.0,298.257994651794,22.0,7.0,0.0,0.198898956179619,0.182099997997284,11.9884510040283,2.0,1.47971415519714,4.0,20.0454545454545,0.0,1.66449368000031,10.7142857142857,0.0,2.0,2.72431468963623,6.57439446366782,6.0,1139.0,2.91651368141174,0.0,0.0,5.45943164825439,0.0,0.0331604108214378,2139.05004882812,2.0,0.232351198792458,15.3081846237183,146.935882568359,100.0,0.677962005138397,-220.101196289062,5.85700654983521,10.833701133728,5.45093011856079,0.0,0.0,132.764999389648,0.0,4.58241033554077,-29.8580169677734,13.0,0.0,0.0,0.0,-0.381147384643555,0.0,81.0299987792969,4.86344242095947,446.038970947266,3.0,0.0,668.139770507812,0.0,0.0,4.0,13.7886629104614,0.0,0.0,0.0,0.0,16.5351696014404,31.0,0.0,10.527606010437,9.0,20.0454540252686,0.0555555559694767,1.30525887012482,0.297390401363373,8.0,0.0,8.68988037109375,10.7142858505249,0.182469829916954,22.0,6.37381029129028,6.57439422607422,0.409090909090909,0.0,0.0,0.0,0.0,5.69061088562012,87.1292877197266,0.0852654278278351,0.0,0.0,3.64927268028259,-130.51448059082,37.8150024414062,22.0,0.0,0.473394006490707,-17.7050533294678,0.0,30.8111476898193,2.85413098335266,27.0554981231689,1.51284730434418,2.50548505783081,35.5004615783691,3.0,4.83079957962036,9.45041847229004,35.9912605285645,79.1712417602539,0.0,6.02659177780151,3.8751,22.0,42.7083549499512,1480.32507324219,15.078501701355,0.0,100.0,1640.74975585938,0.0,0.0,2102.47412109375,9.43458557128906,55.6629981994629,0.0,4.55250692367554,2225.64282226562,51.0,2.77999997138977,7.60739374160767,0.0,0.0,2153.13891601562,4.98520183563232,0.404798656702042,0.444724440574646,4.0403413772583,0.25,6.38240623474121,-0.0324551537632942,0.857142865657806,2.33313965797424,0.400000005960464,513.803588867188,0.0,-0.121960677206516,3.0,1.68657195568085,-0.177381709218025,0.13351534307003,0.461538463830948,0.0,0.0492611974477768,299.103088378906,3.0,0.936723589897156,0.0,0.561595678329468,0.0,888.241027832031,12.0,0.0,43.6466789245605,3.06900000572205,0.0,0.247794464230537,412.0,0.0416666679084301,-0.371181339025497,0.0,0.0843168050050735,-0.0503529235720634,0.0,1.24198162555695,0.0,0.0994701981544495,0.0,5.0,0.212690398097038,0.0,0.0,5.0,0.866484642028809,0.0,0.0,9.0,1.0,0.752205550670624,0.213008135557175,1.12675905227661,0.0,0.0,0.0232533682137728,61.300537109375,0.0,81.03,0.0,0.0,1.0,264.489898681641,396.190093994141,0.0,8.17633056640625,0.0,1.0,0.0,0.0,4.64519691467285,13.5262975692749,1.03424668312073,0.0,0.0,0.0563076660037041,0.0,0.0,89.3193969726562,0.0644884407520294,3.0,0.0,0.0,0.0,31.9720726013184,0.0,0.767316102981567,6.0,92.408
-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%2C1-7H3,0.0,276.205992698669,22.0,4.0,1.0,0.238029047846794,2.19770002365112,11.8900003433228,2.0,1.28620338439941,12.0,22.0,0.0,1.66695773601532,11.522633744856,1.0,3.0,1.53779053688049,13.1944444444444,6.0,1414.0,0.939179301261902,0.0,0.0,5.45943164825439,0.0,4.82988548278809,2563.03002929688,1.0,0.286498785018921,18.6107482910156,132.076461791992,96.0,2.83274626731873,-209.731735229492,1.6608053445816,9.14653301239014,9.20641326904297,0.0,0.0,188.449935913086,0.0,5.29394674301147,-18.6662712097168,15.0,0.0,1.76868712902069,0.0,-0.378050208091736,0.0,35.5299987792969,4.62650585174561,591.790893554688,7.0,0.0833333358168602,939.738464355469,0.0,0.0,7.0,19.657808303833,0.0,1.0,0.0,0.0,17.1733627319336,24.0,0.0,10.1587028503418,11.0,22.0,0.0,1.34370958805084,0.277987718582153,22.0,0.0,9.52166557312012,11.5226335525513,0.0,21.0,5.57994174957275,13.1944446563721,0.523809523809524,0.0,0.0,0.0,0.0,3.77066683769226,95.6058349609375,0.0722007304430008,0.0,0.0,1.82325112819672,-151.817947387695,41.9590377807617,21.0,0.0,0.368787974119186,-13.5119047164917,0.0,24.3234062194824,1.63641583919525,22.6604595184326,0.734201729297638,2.8051815032959,30.0991134643555,2.0,3.30327105522156,12.0934782028198,25.3283672332764,55.3417472839355,0.0,2.23771119117737,5.062,21.0,25.3246440887451,1209.50207519531,15.439923286438,0.0,96.0,1262.01391601562,0.0,0.0,1494.00817871094,8.26603126525879,58.516960144043,0.0,5.17355918884277,1338.05395507812,56.0,3.22000002861023,6.97328424453735,0.0,0.0,1264.48999023438,3.64492082595825,0.437928080558777,0.484847605228424,2.08273434638977,0.0,1.57367265224457,-0.264170497655869,0.875,1.06205248832703,0.40824830532074,668.525573730469,0.508132755756378,0.0441020168364048,2.0,0.934358060359955,0.0228212457150221,0.0764528885483742,0.466666668653488,0.0,-0.031683687120676,459.714416503906,4.0,0.353515654802322,0.0,0.432567834854126,0.0,1149.47021484375,14.0,0.0,38.3240814208984,5.90500020980835,0.0,0.182459488511086,486.0,0.0,-0.289737820625305,0.0,0.0,-0.0257868692278862,0.0,2.48138046264648,0.0,0.180373340845108,0.25,3.0,0.0,3.0,0.0,3.0,0.923547089099884,0.0,0.0,11.0,2.0,0.817540526390076,0.237358659505844,1.29821920394897,2.0,0.0,0.0271566454321146,85.7682113647461,0.0,35.53,0.0,0.0,0.0,428.378082275391,680.245971679688,0.0,14.2296457290649,0.0,0.0,0.0,0.0,7.21301317214966,7.7428503036499,1.58550930023193,0.0,1.84445309638977,0.34034988284111,0.144337564706802,0.0,92.6307983398438,0.0,3.0,0.0,0.0,0.0,15.9969291687012,0.0,0.747480154037476,5.0,92.845
-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%29,6.0,187.564995765686,13.0,0.0,0.0,0.259276390075684,0.902199983596802,11.8500003814697,0.0,1.50305950641632,0.0,11.0769230769231,0.0,0.673308968544006,5.0242214532872,0.0,3.0,0.459647655487061,3.7037037037037,0.0,268.0,0.55603301525116,6.0,0.0,4.70043992996216,0.0,0.81396484375,420.040008544922,1.0,0.278573483228683,11.1557903289795,193.974838256836,60.0,0.5,-195.245193481445,6.97778272628784,8.87401103973389,1.46059346199036,6.0,0.0,38.2856674194336,0.0,1.56827390193939,-22.100025177002,8.0,0.5,0.0,0.0,-0.261067926883698,0.0,32.3400001525879,4.76735353469849,254.457000732422,10.0,0.0,256.123443603516,1.0,0.0,2.0,14.0043973922729,0.0,0.0,0.0,0.0,9.8449354171753,15.0,0.0,6.09222412109375,3.0,11.0769233703613,0.0833333358168602,0.460579693317413,0.151286214590073,6.0,0.0,5.5829005241394,5.02422142028809,0.142258897423744,13.0,3.97861790657043,3.70370364189148,0.230769230769231,0.0,0.0,1.0,0.0,2.36276650428772,86.984489440918,0.0412861555814743,0.0,0.0,2.03083920478821,-87.5541534423828,16.0432777404785,13.0,1.0,0.346715003252029,-9.91035461425781,0.0,22.2071990966797,1.00364136695862,16.1147556304932,0.59160703420639,1.99129748344421,22.7027645111084,0.0,1.60202610492706,9.007493019104,20.730676651001,48.7167167663574,0.0,2.31512570381165,2.4335,13.0,13.1144771575928,706.278747558594,8.29875659942627,0.0,60.0,765.173095703125,0.0,0.0,946.469360351562,4.21047210693359,28.3567237854004,0.0,1.68771731853485,801.541137695312,24.0,2.00999999046326,3.26790857315063,1.0,0.0,540.240295410156,1.75364923477173,0.261200189590454,0.587347030639648,0.89448881149292,0.0,0.965489387512207,-0.227284252643585,1.0,0.660433828830719,0.0,399.715118408203,0.0,0.191924899816513,1.0,0.272253513336182,-0.0961920469999313,0.10863795876503,0.5,0.0,-0.00862500723451376,60.4821624755859,0.0,0.112152680754662,0.0,0.568997502326965,0.0,451.368621826172,7.0,0.0,36.1044235229492,0.754000008106232,0.0,0.432562589645386,157.0,0.0277777779847383,-0.435395479202271,0.0,0.0453859269618988,-0.0492829084396362,0.0,1.0618349313736,2.0,0.276717275381088,0.0,3.0,0.235702261328697,0.0,0.0,3.0,0.891362071037292,0.0,0.0,3.0,0.0,0.567437410354614,0.355570703744888,0.571153581142426,0.0,1.0,0.0312297139316797,20.1280975341797,0.0,32.34,1.0,0.0,0.0,114.10661315918,114.853904724121,4.0,6.2800178527832,0.0,0.0,0.0,0.0,3.30192732810974,6.29469060897827,0.541565895080566,0.0,0.0,1.45329833030701,0.0,0.0,56.3357009887695,0.0456435456871986,6.0,1.0,0.0,0.0,34.9688529968262,0.0,0.731638610363007,0.0,54.1577
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,82.9169979095459,3.0,1.0,0.0,0.5,1.07290005683899,11.9994735717773,0.0,1.60664367675781,0.0,3.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,2.58496260643005,0.0,1.15111446380615,10.0200004577637,0.0,0.185354650020599,1.69786155223846,183.569549560547,6.0,0.0,-54.6762466430664,40.5810012817383,6.53172636032104,0.0,0.0,0.0,2.74642729759216,0.0,0.0,-27.3381233215332,2.0,0.0,0.0,0.0,-0.18513411283493,0.0,0.0,4.95766448974609,140.624435424805,0.0,0.0,41.8850288391113,2.0,0.0,0.0,14.3933076858521,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,3.0,0.0,0.319797992706299,0.335659831762314,2.0,0.0,0.70710676908493,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,59.5121383666992,0.188353389501572,0.0,0.0,0.0,-17.7257099151611,3.0264139175415,2.0,0.0,0.400000005960464,-8.86285495758057,0.0,18.4255065917969,0.0,5.90347480773926,0.0,0.0,8.71275329589844,0.0,0.0,0.808159649372101,0.0,0.0,0.0,0.0,1.4215,2.0,0.0,91.8749542236328,2.97489356994629,0.0,6.0,64.7898406982422,0.0,0.0,24.6561908721924,1.60356748104095,7.45358610153198,0.0,0.569903910160065,0.0,5.0,1.35000002384186,0.909137308597565,0.0,0.0,0.0,0.0,0.104592353105545,0.400000005960464,0.0,0.0,0.0,-0.0697282329201698,1.0,0.0,0.0,324.193969726562,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.5,0.0,0.0,-42.9451141357422,0.0,0.0,0.0,0.806643664836884,0.0,96.561279296875,1.0,0.0,41.7314300537109,1.51900005340576,0.0,0.566233694553375,6.0,0.0,-0.168652877211571,0.0,0.0,-0.0843264386057854,0.0,0.0,0.0,0.500762104988098,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.433766335248947,0.106990084052086,0.129197433590889,0.0,0.0,0.0443972088396549,0.901275336742401,0.0,0.0,0.0,0.0,0.0,45.5895919799805,13.5788745880127,0.0,4.66622352600098,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.362642288208,0.0,0.0,16.4382991790771,0.0,0.0,0.0,0.0,0.0,34.9701538085938,0.0,0.617235898971558,0.0,16.573
-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%2C1-2H3,6.0,356.89199256897,19.0,0.0,1.0,0.17981643974781,2.73530006408691,11.9985313415527,0.0,1.25445580482483,2.0,17.0526315789474,0.0,1.72501111030579,7.1358024691358,1.0,4.0,1.88407516479492,4.23140495867769,0.0,690.0,2.41619873046875,6.0,0.0,5.24792766571045,0.0,7.48186588287354,442.089996337891,1.0,0.458425849676132,11.7105588912964,330.365325927734,92.0,0.25,-526.292785644531,2.60145163536072,11.0784463882446,1.00943446159363,6.0,0.0,72.6280136108398,0.0,1.71603500843048,-50.5051689147949,9.0,0.0,0.0,0.0,-0.287458896636963,0.0,54.5699996948242,3.51548457145691,263.717712402344,13.0,1.5,420.118927001953,4.0,0.0,2.0,17.519157409668,0.0,0.0,0.0,0.0,14.6293916702271,30.0,0.0,8.86352062225342,5.0,17.0526313781738,0.0555555559694767,1.33484733104706,0.221064373850822,10.0,0.0,7.95732975006104,7.13580226898193,0.198741674423218,19.0,6.68179798126221,4.23140478134155,0.263157894736842,0.0,0.0,4.0,0.0,4.3146333694458,196.264450073242,0.113986648619175,0.0,1.0,3.38010263442993,-312.66162109375,25.7048625946045,19.0,0.0,0.338859051465988,-30.004264831543,0.0,58.5993041992188,2.01213026046753,37.5442314147949,0.998791873455048,4.22742748260498,50.7096786499023,0.0,5.31957340240479,7.78692436218262,63.0693283081055,78.0586853027344,0.0,6.78714323043823,5.6015,19.0,62.7333717346191,1166.32177734375,13.0717735290527,0.0,92.0,1330.04467773438,0.0,0.0,1811.876953125,6.66548347473145,39.1591377258301,0.0,2.588787317276,1867.7900390625,28.0,1.57000005245209,5.01549291610718,0.0,0.0,1513.76220703125,3.59411907196045,0.666208922863007,0.47433477640152,2.09565162658691,0.0,5.08567523956299,-0.596909403800964,0.800000011920929,1.43395364284515,1.5,516.024353027344,0.0,0.544003784656525,1.0,0.720889091491699,-0.2851822078228,0.131393551826477,0.444444447755814,0.0,-0.0866011530160904,-66.6476211547852,0.0,0.307068049907684,0.0,0.441261976957321,0.0,946.411682128906,8.0,0.0,68.0243301391602,3.21900010108948,0.0,0.556092858314514,260.0,0.020833333954215,-0.885890901088715,0.0,0.0812850072979927,-0.0850136503577232,0.0,1.93663287162781,4.0,0.287738502025604,0.176776692271233,4.0,0.330933094024658,1.0,0.0,4.0,0.868606448173523,0.0,0.0,5.0,3.0,0.443907141685486,0.248711735010147,0.707172036170959,0.0,0.0,0.0294894073158503,34.0086822509766,0.0,54.57,0.0,0.0,0.0,156.670227050781,249.585525512695,2.0,10.4078340530396,0.0,0.0,0.0,0.0,0.908560276031494,8.04132747650146,0.804750144481659,0.0,0.0,1.38432323932648,0.0186432246118784,0.0,80.5628967285156,0.171398758888245,6.0,0.0,0.0,0.0,34.9720077514648,0.0,0.777140259742737,0.0,78.0115
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,6.0,112.086997032166,9.0,0.0,2.0,0.553626418113708,1.73310005664825,11.9962921142578,0.0,1.23767340183258,0.0,7.11111111111111,0.0,0.616456806659698,2.72222222222222,0.0,0.0,0.658118009567261,1.46938775510204,2.0,82.0,0.579869508743286,6.0,0.0,4.16992521286011,0.0,3.00363564491272,289.010009765625,0.0,0.103871837258339,6.71150016784668,86.7593078613281,42.0,0.25,-56.3936920166016,14.899486541748,8.05153751373291,2.0800838470459,6.0,0.0,19.2466449737549,0.0,3.30192732810974,-12.5199127197266,4.0,0.0,0.0,0.0,-0.385966002941132,1.0,20.2299995422363,5.2185378074646,257.015289306641,7.0,0.0,167.060363769531,0.0,0.0,2.0,15.3645610809326,0.0,0.0,0.0,0.0,6.85337114334106,11.0,0.0,4.21521425247192,0.0,7.11111116409302,0.0680413842201233,0.165320992469788,0.347515851259232,0.0,0.0,3.74458813667297,2.72222232818604,0.20412415266037,9.0,3.11406874656677,1.4693877696991,0.0,0.0,0.0,0.0,0.0,1.84842574596405,29.825647354126,0.0246324967592955,0.0,0.0,1.07210290431976,-19.38671875,10.9320697784424,9.0,0.0,0.210524946451187,-4.30402803421021,0.0,9.77446937561035,0.526099443435669,9.33209228515625,0.136082768440247,1.73396909236908,12.6641836166382,0.0,1.97939205169678,4.21382617950439,12.3283681869507,54.0341567993164,0.0,2.19038987159729,2.009,9.0,4.33209180831909,443.674011230469,5.67926454544067,0.0,42.0,481.422241210938,0.0,0.0,608.240539550781,2.96762371063232,21.5499305725098,0.0,2.33235263824463,489.168029785156,19.0,2.23000001907349,2.24041557312012,1.0,0.0,159.095596313477,1.43949389457703,0.0539319403469563,0.571572363376617,0.805660843849182,0.0,2.38110160827637,-0.0224312208592892,0.333333343267441,0.366929084062576,0.0,289.740447998047,0.0,0.00621890975162387,0.0,0.165854141116142,-0.0118222991004586,0.157179027795792,0.25,0.0,0.00106863863766193,170.255981445312,0.0,0.0215165745466948,0.0,0.455576092004776,0.0,223.454040527344,3.0,0.0,27.8844738006592,1.30799996852875,0.0,0.252372652292252,63.0,0.0240562614053488,-0.164042636752129,0.0,0.0588708110153675,-0.0364189594984055,0.0,0.663854598999023,3.0,0.335092812776566,0.0,1.0,0.272165536880493,0.0,0.0,1.0,0.842821002006531,0.0,0.0,0.0,0.0,0.747627317905426,0.220888733863831,0.485958963632584,0.0,1.0,0.0446937046945095,10.9103498458862,0.0,20.23,1.0,0.0,0.0,88.3553314208984,57.4311103820801,3.0,5.28194570541382,0.0,0.0,0.0,0.0,2.38110160827637,4.58575630187988,0.344576835632324,0.0,0.0,9.08826351165771,0.0,0.0,41.125301361084,0.0645497217774391,4.0,0.0,0.0,0.0,15.9979429244995,1.0,0.675917029380798,0.0,37.5808
-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%2C1-5H3,11.0,327.081992149353,22.0,0.0,0.0,0.198552131652832,2.32929992675781,11.8900003433228,0.0,1.44315719604492,3.0,18.3402646502836,0.0,2.1981954574585,6.85714285714286,0.0,4.0,2.45004916191101,4.30839002267574,6.0,1031.0,2.89425873756409,6.0,0.0,5.45943164825439,0.0,5.4256386756897,1387.06994628906,1.0,0.360221356153488,17.0587024688721,222.556686401367,116.0,1.90365397930145,-381.85498046875,1.14787149429321,10.9703550338745,1.78986060619354,6.0,0.0,120.928909301758,0.0,7.28521108627319,-31.7345314025879,10.0,1.0,2.07621812820435,0.0,-0.340750515460968,0.0,,4.8881950378418,367.690948486328,12.0,0.16666667163372,630.871276855469,2.0,0.0,5.0,14.0397109985352,0.0,1.0,0.0,0.0,16.6543369293213,34.0,0.096225045621395,10.0912427902222,4.0,18.3402652740479,0.255448669195175,0.95091474056244,0.213432550430298,4.0,0.0,10.6549472808838,6.85714292526245,0.529612004756927,23.0,7.34685468673706,4.30839014053345,0.173913043478261,0.0,0.0,2.0,0.0,5.88321685791016,131.363555908203,0.0557436719536781,0.0,0.0,4.83872890472412,-225.38899230957,28.8141403198242,23.0,1.0,0.417959779500961,-18.7312316894531,0.0,40.4688911437988,3.20738816261292,29.422477722168,2.10506391525269,4.85551023483276,47.8993873596191,2.0,6.57274723052979,12.4669055938721,51.720890045166,61.8638916015625,0.0,9.7881441116333,4.217,23.0,54.5051040649414,1533.22973632812,14.7491464614868,0.0,116.0,1794.19519042969,0.0,1.0,2581.24340820312,7.7752423286438,48.7018585205078,0.0,3.64088249206543,2499.61938476562,42.0,2.33999991416931,7.30938148498535,1.0,0.0,2290.03930664062,3.63718104362488,0.537991583347321,0.61199563741684,2.43437957763672,0.0,6.86643552780151,-0.350719213485718,1.0,1.6330189704895,0.577350258827209,528.383728027344,1.69891178607941,0.10136341303587,1.0,0.932654917240143,0.00276576145552099,0.104810059070587,0.5,0.0,-0.052063200622797,145.13427734375,0.0,0.528089702129364,0.0,0.413201779127121,0.0,1012.72625732422,9.0,0.0,45.774242401123,4.80800008773804,0.0263523142784834,0.377056449651718,350.0,0.0579439327120781,-0.646940290927887,0.0,0.13613785803318,-0.0537647753953934,0.0,3.06455016136169,4.0,0.209912270307541,0.288675129413605,3.0,0.798869490623474,0.0,0.0,5.0,0.895189940929413,0.0,0.144337564706802,4.0,2.0,0.622943520545959,0.298117816448212,1.06882476806641,0.0,0.0,0.023786136880517,60.7076721191406,0.0,57.26,0.0,1.0,0.0,217.028717041016,372.370269775391,2.0,8.28690624237061,0.0,0.0,0.0,0.0,0.333333343267441,6.50159645080566,2.20462489128113,0.0,0.365148365497589,0.594131171703339,0.288675129413605,0.0,90.2550964355469,0.283064633607864,6.0,1.0,0.0,0.0589255653321743,34.969856262207,0.0,0.81967282295227,1.0,86.584
-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%2C22H2,11.0,433.119990348816,26.0,0.0,1.0,0.124273128807545,3.11619997024536,11.9974241256714,0.0,1.15104794502258,0.0,22.2908093278464,1.0,2.51486754417419,7.78799351000541,0.0,5.0,3.62379121780396,4.54320987654321,2.0,1575.0,4.34251403808594,6.0,0.0,5.70043992996216,1.0,9.71070289611816,575.140014648438,1.0,0.471603900194168,15.3632440567017,462.576019287109,140.0,0.0,-1165.84118652344,2.18876719474792,12.4450740814209,0.0,6.0,0.0,77.4150848388672,1.0,0.0,-80.4632415771484,11.0,1.0,0.0,0.0,-0.3133285343647,0.0,,3.78436899185181,222.411117553711,8.0,0.0,560.547973632812,2.0,0.111111111938953,0.0,27.2945919036865,0.0,2.0,0.0,6.0,20.0245800018311,46.0,0.078567422926426,11.7849292755127,4.0,22.2908096313477,0.280400365591049,1.03794634342194,0.120864167809486,6.0,0.0,12.725323677063,7.78799343109131,0.583555698394775,27.0,9.2153377532959,4.54321002960205,0.148148148148148,0.0,0.0,8.0,0.0,7.24351835250854,316.858612060547,0.0675603672862053,0.0,0.0,5.92833662033081,-798.586181640625,22.5016555786133,27.0,1.0,0.329873114824295,-55.116283416748,0.0,58.7799453735352,3.58386874198914,41.481071472168,2.62852501869202,7.09564399719238,77.2592468261719,3.0,9.99456119537354,12.4684314727783,77.9726333618164,118.479072570801,0.0,15.3726072311401,5.14488,27.0,86.0867233276367,1841.35717773438,14.1694602966309,0.200000002980232,140.0,2244.41918945312,0.666666686534882,1.0,3354.11401367188,7.96703433990479,42.2583427429199,0.0,1.85686564445496,3512.50146484375,34.0,1.24000000953674,6.8052282333374,2.0,0.70710676908493,3304.50073242188,4.86111354827881,0.949873328208923,0.47832053899765,3.59393405914307,0.0,8.22002506256104,-0.364611893892288,0.833333313465118,2.21415400505066,0.0,566.508056640625,3.49456715583801,-0.0919504836201668,0.0,1.25060284137726,0.177783161401749,0.17296539247036,0.454545468091965,0.0,-0.412363022565842,-240.164901733398,0.0,0.752675712108612,0.0,0.342854291200638,0.0,1726.38916015625,10.0,0.0,107.757835388184,2.29099988937378,0.0430331490933895,0.675306141376495,455.0,0.126026153564453,-1.7019898891449,0.0,0.226470544934273,-0.117466792464256,0.0,4.2318811416626,4.0,0.187083646655083,0.577350258827209,4.0,1.38933706283569,0.0,0.0,5.0,0.827034592628479,0.0,0.311004221439362,4.0,0.0,0.324693858623505,0.358681589365005,0.818333566188812,0.0,1.0,0.0398468673229218,38.0210914611816,0.0,103.91,0.0,0.0,0.0,152.348754882812,383.968139648438,2.0,18.6964435577393,1.0,0.0,0.0,0.0,0.721124768257141,7.67534255981445,1.31652355194092,0.0,1.39717316627502,1.68268918991089,0.0369084998965263,0.0,87.4201965332031,0.309225648641586,5.0,1.0,1.0,0.0100173121318221,34.969856262207,0.0,0.955593645572662,2.0,80.3119
-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%29,12.0,483.633985519409,32.0,0.0,1.0,0.105015479028225,4.90850019454956,11.9973917007446,0.0,1.60710060596466,2.0,28.2387511478421,0.0,1.27839088439941,11.6201582673886,1.0,5.0,1.45984244346619,8.62809917355372,2.0,3429.0,1.49765920639038,12.0,0.0,6.0,0.0,24.0933723449707,772.150024414062,0.0,0.525396227836609,20.4818058013916,468.599975585938,164.0,0.0,-1535.84948730469,2.44940090179443,9.52366256713867,0.0,12.0,0.5,247.293197631836,0.0,0.0,-79.3540496826172,17.0,0.0,0.0,0.0,-0.344359338283539,0.0,83.6399993896484,2.68042349815369,252.478973388672,19.0,0.333333343267441,827.5068359375,1.0,0.333333343267441,0.0,30.7238883972168,0.0,2.0,0.0,8.0,24.267219543457,49.0,0.0,14.692195892334,8.0,28.2387504577637,0.136082768440247,1.73825562000275,0.256864726543427,11.0,0.0,15.2916603088379,11.6201581954956,0.339632898569107,33.0,10.2964544296265,8.62809944152832,0.242424242424242,0.0,0.0,9.0,0.0,8.44578742980957,337.897552490234,0.0848682820796967,0.0,0.0,5.78937005996704,-1107.46862792969,26.3548622131348,33.0,0.0,0.456268340349197,-57.220531463623,0.0,55.5469589233398,3.44602537155151,42.2633094787598,2.06637763977051,6.42000913619995,73.8060455322266,1.0,9.63953590393066,13.482497215271,73.2384414672852,241.148818969727,0.0,12.881706237793,5.9721,33.0,77.2206039428711,1431.2666015625,15.8044118881226,0.0,164.0,1653.5283203125,0.0,0.0,2262.330078125,8.3184814453125,47.9651374816895,0.0,5.26105308532715,2274.02905273438,41.0,1.67999994754791,6.00929927825928,2.0,0.0,2053.78881835938,3.57955932617188,1.34256958961487,0.641907155513763,2.23681163787842,0.25,8.71950435638428,-0.888852179050446,0.888888895511627,1.30607664585114,0.428972601890564,479.930114746094,2.80724143981934,0.337180703878403,2.0,0.602151036262512,-0.0583386234939098,0.334427773952484,0.470588237047195,0.0,-0.213429600000381,-216.121002197266,0.0,0.280600190162659,0.0,0.508925080299377,0.0,2363.35620117188,16.0,0.0,110.077934265137,3.74399995803833,0.0,0.649859488010406,867.0,0.0481125228106976,-2.12993240356445,0.0,0.0780694037675858,-0.110049046576023,0.0,4.52864742279053,6.0,0.160280674695969,0.557677507400513,6.0,0.846352696418762,0.0,2.0,6.0,0.665572226047516,1.0,0.144337564706802,8.0,2.0,0.350140541791916,0.243700250983238,1.14759540557861,0.0,2.0,0.0426082164049149,103.513214111328,0.0,83.64,2.0,0.0,0.0,182.057266235352,596.69775390625,6.0,22.1543483734131,0.0,2.0,0.0,0.0,3.48490142822266,13.0609283447266,0.88196462392807,0.0,1.45992827415466,0.0302436668425798,0.027857543900609,0.0,100.75700378418,0.0984628722071648,11.0,0.0,0.0,0.00259783212095499,34.9688529968262,2.0,0.458728224039078,0.0,94.3106
-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%29,0.0,314.246994018555,25.0,16.0,0.0,0.124129474163055,-4.76900005340576,11.9933099746704,0.0,1.54637324810028,8.0,25.0,0.0,0.102062076330185,20.3136,0.0,7.0,0.0721687823534012,24.0,4.0,2556.0,0.0510310381650925,0.0,0.0,5.64385604858398,0.0,22.7433605194092,3625.07006835938,0.0,0.168915390968323,17.9106521606445,95.8687133789062,98.0,0.0,-244.482009887695,0.0,7.60922288894653,0.0,0.0,0.264566838741302,202.876678466797,2.0,0.0,-20.6405410766602,22.0,0.0,0.0,0.0,-0.316738575696945,0.0,135.830001831055,4.96358585357666,568.379272460938,4.0,0.0,1449.466796875,0.0,0.0,0.0,31.8330574035645,0.0,0.0,0.0,0.0,18.589729309082,22.0,0.0,12.1258974075317,20.0,25.0,0.0,2.19091105461121,0.225469410419464,25.0,0.0,9.37545204162598,20.3136005401611,0.0,24.0,5.56294870376587,24.0,0.833333333333333,0.0,0.0,0.0,2.0,3.75682210922241,63.6805953979492,0.122324474155903,0.0,0.0,2.53147435188293,-162.396682739258,45.4814872741699,24.0,0.0,0.42696687579155,-13.7104387283325,0.0,27.5199165344238,1.70163440704346,25.6618518829346,1.14073717594147,0.577350258827209,27.8246688842773,0.0,0.40824830532074,11.6814365386963,23.3294811248779,70.332405090332,0.0,0.288675129413605,1.1972,24.0,22.3294811248779,1259.99682617188,15.9684085845947,0.606540024280548,98.0,1248.67919921875,1.57772159576416,0.0,1254.91662597656,9.99156379699707,66.7185134887695,0.0,4.03830432891846,1154.26879882812,66.0,2.67000007629395,6.67354440689087,7.0,0.0,1100.14270019531,4.19156122207642,0.274783402681351,0.566100716590881,2.73532772064209,0.0,0.0500000007450581,-0.218885973095894,1.0,1.77255725860596,0.0,593.915588378906,0.0,0.112157717347145,2.0,1.13911056518555,-0.0243804603815079,0.105882756412029,0.5,0.0,-0.0056712687946856,472.510559082031,8.0,0.724666953086853,0.0,0.553305625915527,0.0,1693.94873046875,21.0,0.0,52.4735984802246,4.17799997329712,0.0,0.144326686859131,812.0,0.0,-0.368058353662491,0.0,0.0,-0.0310735497623682,0.0,0.81649661064148,0.0,0.0743748992681503,0.0,6.0,0.0,0.0,0.0,6.0,0.89411723613739,5.0,0.0,20.0,0.0,0.855673313140869,0.239154577255249,2.18211698532104,2.0,7.0,0.0479234531521797,81.6137466430664,0.0,140.41,4.0,0.0,0.0,377.544769287109,962.805358886719,0.0,21.1450443267822,0.0,0.0,0.0,0.0,25.3299427032471,3.79973816871643,0.144337564706802,0.0,0.0,1.78024172782898,0.0,0.0,79.4873962402344,0.0,0.0,3.0,0.0,0.0,14.0112638473511,0.0,0.81237256526947,12.0,109.031
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,102.071997642517,8.0,5.0,0.0,0.467983245849609,-1.12339997291565,11.9945440292358,0.0,1.33399379253387,0.0,6.125,0.0,0.100000001490116,3.11111111111111,1.0,2.0,0.106066018342972,2.22222222222222,1.0,61.0,0.100000001490116,0.0,0.0,4.0,0.0,1.26202750205994,305.019989013672,0.0,0.135010167956352,4.99447393417358,78.4588088989258,34.0,0.0,-58.3860931396484,16.8194713592529,7.09578466415405,0.0,0.0,0.0,14.9901323318481,0.0,0.0,-19.2693214416504,4.0,0.0,0.0,0.0,-0.348282009363174,0.0,,4.79174661636353,262.119079589844,3.0,0.0,195.059173583984,0.0,0.0,0.0,16.8768520355225,0.0,0.0,0.0,0.0,5.81999111175537,9.0,0.0,3.8938467502594,0.0,6.125,0.0,0.586434066295624,0.354836046695709,0.0,0.0,3.09673547744751,3.11111116409302,0.0,8.0,2.1438467502594,2.22222232818604,0.0,0.0,0.0,0.0,0.0,1.48348951339722,26.7213344573975,0.117416575551033,0.0,0.0,1.02604758739471,-19.8850116729736,13.3452768325806,8.0,0.0,0.32396474480629,-6.56270456314087,0.0,9.13445663452148,0.709305644035339,8.66446208953857,0.144337564706802,0.40824830532074,10.2179288864136,0.0,0.433012694120407,2.63582062721252,9.99655437469482,95.7099151611328,0.0,0.40824830532074,0.9525,8.0,2.66418385505676,349.253570556641,4.92996120452881,0.0,34.0,359.273864746094,0.0,1.0,390.70556640625,3.11699485778809,19.7967224121094,0.0,1.77221941947937,391.257781982422,19.0,1.89999997615814,2.10860872268677,1.0,0.0,65.222282409668,1.35281479358673,0.149716675281525,0.490040332078934,0.858864784240723,0.0,0.0,-0.0923533365130424,0.333333343267441,0.538210809230804,0.0,244.867965698242,0.0,0.0312913693487644,1.0,0.341227769851685,-0.00867316219955683,0.281022101640701,0.25,0.0,-0.00512320687994361,183.660278320312,2.0,0.0353553406894207,0.0,0.519988656044006,0.0,253.445266723633,3.0,0.0,36.1461715698242,0.822000026702881,0.0,0.2303696423769,53.0,0.0,-0.171432435512543,0.0,0.0,-0.0565783083438873,0.0,0.288675129413605,0.0,0.294441163539886,0.0,2.0,0.0,0.0,1.0,2.0,0.718977868556976,0.0,0.0,0.0,0.0,0.769630372524261,0.145810529589653,0.572730004787445,0.0,1.0,0.0495535768568516,7.25627708435059,0.0,32.59,1.0,0.0,0.0,89.271957397461,66.4328384399414,0.0,5.74788236618042,0.0,1.0,0.0,0.0,5.84190702438354,2.44179677963257,0.0707106813788414,0.0,0.0,10.9038352966309,0.0,0.0,26.2858009338379,0.0,0.0,0.0,0.0,0.0,15.9949169158936,1.0,0.418953388929367,4.0,30.59
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,6.0,315.480996131897,16.0,0.0,0.0,0.216799408197403,3.20760011672974,11.9985513687134,0.0,1.4977935552597,0.0,14.0625,0.0,2.60245728492737,5.55765595463138,2.0,3.0,2.49464178085327,3.49519890260631,0.0,434.0,2.58141398429871,6.0,0.0,5.0,0.0,10.2886981964111,289.089996337891,0.0,0.298913925886154,10.2907762527466,230.349609375,78.0,0.25,-330.952239990234,3.43902993202209,9.73690795898438,0.333333343267441,6.0,0.0,59.040901184082,0.0,1.48600459098816,-31.7460308074951,8.0,0.0,0.0,1.0,-0.31248414516449,0.0,,4.83208608627319,244.573608398438,11.0,1.5,351.388427734375,3.0,0.0,2.0,13.5256681442261,0.0,0.0,0.0,0.0,12.3449354171753,24.0,0.0,7.4148325920105,4.0,14.0625,0.0555555559694767,1.36618161201477,0.228353053331375,7.0,0.0,6.88522672653198,5.55765581130981,0.205950379371643,16.0,5.65634155273438,3.49519896507263,0.25,0.0,0.0,3.0,0.0,3.40952301025391,109.398376464844,0.132757872343063,0.0,1.0,2.6831591129303,-157.176910400391,22.3204498291016,16.0,0.0,0.438391596078873,-15.0769271850586,1.0,53.5998229980469,1.53990840911865,36.3745613098145,0.797337174415588,3.75468635559082,51.1480140686035,0.0,4.28588771820068,6.57466411590576,58.7547569274902,36.8364028930664,0.0,5.41668701171875,4.5885,16.0,50.1561470031738,969.223388671875,12.2173748016357,0.0,78.0,1097.64379882812,0.0,1.0,1481.35949707031,7.5323600769043,33.5635528564453,0.0,2.34993028640747,1418.34838867188,23.0,1.24000000953674,6.77298021316528,0.0,0.0,1054.77124023438,4.85276556015015,0.587785661220551,0.594962656497955,2.19068694114685,0.0,3.30192732810974,-0.471382975578308,1.0,1.51746463775635,0.0,438.086822509766,0.0,0.367950886487961,0.0,0.818833470344543,-0.305433213710785,0.0775628536939621,0.5,0.0,0.127777829766273,14.2240028381348,0.0,0.421062976121902,0.0,0.464439272880554,0.0,682.340637207031,7.0,0.0,45.2716979980469,3.3289999961853,0.0,0.485024958848953,194.0,0.0161374304443598,-0.69685423374176,0.0,0.0614824593067169,-0.0668445527553558,0.0,1.80055010318756,4.0,0.208002269268036,0.176776692271233,5.0,0.284517794847488,0.0,0.0,5.0,0.922437131404877,0.0,0.0,4.0,3.0,0.514975070953369,0.22916679084301,0.739884674549103,0.0,0.0,0.0284796953201294,27.6426181793213,0.0,82.48,0.0,0.0,0.0,116.153686523438,166.882522583008,1.0,6.42365407943726,0.0,0.0,0.0,0.0,0.0,2.82842707633972,1.41261446475983,0.0,0.0,0.275003880262375,0.111803397536278,0.0,70.8383026123047,0.112873218953609,3.0,0.0,0.0,0.0,34.971061706543,0.0,0.737086653709412,0.0,68.424
-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%2C1-2H3,11.0,377.114993095398,23.0,0.0,0.0,0.124809250235558,0.762399971485138,11.9985275268555,0.0,1.38702726364136,0.0,19.3263888888889,0.0,1.84699952602386,7.08692476260044,0.0,7.0,2.5528392791748,4.34567901234568,2.0,1144.0,3.0750207901001,6.0,0.0,5.52356195449829,0.0,0.58125376701355,790.119995117188,3.0,0.303752869367599,13.9662599563599,385.135650634766,122.0,0.111111111938953,-800.635498046875,5.09704685211182,11.5428628921509,0.80820620059967,6.0,0.200000002980232,95.1330490112305,0.0,3.11506390571594,-63.5308837890625,10.0,1.51967132091522,0.0,0.0,-0.259612262248993,0.0,,3.75050091743469,315.023254394531,15.0,0.0,654.882995605469,2.0,0.0,2.0,27.7340641021729,0.0,0.0,0.0,2.0,17.5245800018311,37.0,0.078567422926426,10.5087261199951,4.0,19.3263893127441,0.303412228822708,0.881703019142151,0.296031206846237,5.0,0.0,11.1720151901245,7.08692455291748,0.617656052112579,24.0,7.63191413879395,4.34567880630493,0.166666666666667,0.0,0.0,4.0,0.0,6.86936473846436,269.656158447266,0.0631309300661087,0.0,0.0,4.81751537322998,-560.572082519531,27.7584838867188,24.0,2.0,0.3857681453228,-44.4817161560059,0.0,51.3207092285156,3.10229182243347,39.8184700012207,2.38838219642639,4.78810119628906,55.7024345397949,2.0,8.30449390411377,8.95010852813721,59.2339859008789,150.124038696289,0.0,11.290379524231,3.4966,24.0,74.6684112548828,1715.40173339844,13.8193988800049,0.0,122.0,2019.287109375,0.0,1.0,2960.32543945312,7.96466159820557,42.5415153503418,0.0,4.13444900512695,2874.5966796875,35.0,1.35000002384186,6.5626916885376,2.0,0.0,2672.43530273438,3.87579941749573,0.699753224849701,0.564140439033508,2.85938143730164,0.595275402069092,7.00029993057251,-0.46362242102623,1.0,1.79836523532867,0.0,550.034912109375,0.0,0.349033504724503,1.0,1.00670182704926,-0.345245897769928,0.214414238929749,0.5,0.0,0.101094111800194,-70.1123886108398,0.0,0.625720381736755,0.0,0.437118619680405,0.0,1455.5185546875,9.0,0.0,91.2649459838867,2.52500009536743,0.0288675129413605,0.550068914890289,367.0,0.0925863832235336,-1.14350533485413,0.0,0.159043774008751,-0.0907378047704697,0.0,3.34349370002747,4.0,0.145843312144279,0.353553384542465,5.0,0.602027714252472,0.0,0.0,7.0,0.785585761070251,0.0,0.0,4.0,0.0,0.449931085109711,0.23062838613987,0.935334801673889,0.0,1.0,0.0396110974252224,48.5404586791992,1.0,94.37,1.0,0.0,0.0,220.566360473633,458.522186279297,2.0,19.4182529449463,0.0,0.0,2.0,0.0,0.333333343267441,6.08969736099243,1.37206614017487,0.5,0.0,0.220155626535416,0.0722591653466225,0.0,83.2827987670898,0.177370935678482,6.0,2.0,0.0,0.0,34.970157623291,0.0,0.769944190979004,0.0,82.3447
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,200.195999145508,12.0,2.0,0.0,0.23528091609478,-0.374000012874603,11.9989995956421,0.0,1.5638120174408,0.0,10.0833333333333,0.0,2.93629193305969,2.75,0.0,4.0,3.81399273872375,1.70132325141777,4.0,172.0,5.22934675216675,0.0,0.0,4.58496236801147,0.0,0.139875993132591,352.059997558594,4.0,0.266498476266861,7.03224182128906,169.487350463867,64.0,0.333333343267441,-160.75862121582,9.09932422637939,12.2750082015991,1.15470051765442,0.0,0.0,27.3654766082764,0.0,2.82842707633972,-35.3305587768555,5.0,0.0,0.0,0.0,-0.313254207372665,0.0,,7.4248366355896,196.256530761719,8.0,0.0,186.149185180664,0.0,0.0,2.0,7.02139616012573,0.0,0.0,0.0,0.0,9.56891441345215,20.0,0.0,5.27249097824097,0.0,10.0833330154419,0.0416666679084301,0.636553466320038,0.37823498249054,0.0,0.0,6.05451250076294,2.75,0.25,12.0,4.62899303436279,1.70132327079773,0.0,0.0,0.0,0.0,0.0,2.45323276519775,61.9889602661133,0.0905192717909813,0.0,0.0,1.91871500015259,-58.7964820861816,23.884069442749,12.0,0.0,0.38781064748764,-12.9219360351562,0.0,27.3533821105957,0.788675129413605,28.9047393798828,0.20833332836628,4.67830371856689,34.2243843078613,0.0,5.56049585342407,3.73584866523743,33.4524269104004,156.719192504883,0.0,7.9629077911377,2.2426,12.0,21.5539665222168,1133.42126464844,7.78142642974854,0.0,64.0,1301.27233886719,0.0,1.0,1954.45104980469,5.2593731880188,26.2359294891357,0.0,2.65983986854553,1747.31066894531,22.0,1.46000003814697,5.27919578552246,0.0,0.0,748.698120117188,4.37070941925049,0.324301987886429,0.62753963470459,2.87352848052979,1.62865054607391,1.0,-0.0540415570139885,0.666666686534882,2.05656957626343,0.0,209.024688720703,0.0,0.0306772291660309,2.0,0.98984706401825,-0.144587486982346,0.428494364023209,0.400000005960464,0.0,-0.192828223109245,26.7691917419434,0.0,0.247461766004562,0.0,0.54846179485321,0.0,346.907806396484,4.0,0.0,42.3519554138184,-0.582000017166138,0.0,0.463404446840286,94.0,0.0939849615097046,-0.439538776874542,0.0,0.341446727514267,-0.0965991839766502,0.0,2.43428707122803,0.0,0.185918897390366,0.40824830532074,4.0,0.888071179389954,0.0,0.0,4.0,0.571505606174469,0.0,0.235702261328697,0.0,0.0,0.536595523357391,0.148434311151505,0.508960485458374,0.0,0.0,0.0191975776106119,14.0079574584961,2.0,85.04,0.0,0.0,0.0,71.7796249389648,68.0829238891602,0.0,2.56803274154663,0.0,0.0,4.0,0.0,1.0,1.63299322128296,1.28307926654816,0.0,0.0,0.0373812131583691,0.102189891040325,0.0,47.146598815918,0.510542154312134,2.0,0.0,0.0,0.0510949455201626,31.9751644134521,0.0,0.489183604717255,0.0,46.036
-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%29,6.0,201.567995071411,14.0,0.0,0.0,0.274749398231506,1.84669995307922,11.9985313415527,0.0,1.26990461349487,3.0,12.0714285714286,0.0,0.483002573251724,5.77777777777778,0.0,3.0,0.584433495998383,4.88888888888889,2.0,335.0,0.464042842388153,6.0,0.0,4.80735492706299,0.0,3.41030097007751,494.040008544922,0.0,0.283843725919724,12.5796670913696,190.709762573242,64.0,0.5,-225.872192382812,8.19230461120605,8.86951637268066,1.19389832019806,6.0,0.0,52.0821228027344,0.0,2.49915194511414,-24.5691585540771,8.0,0.0,0.0,0.0,-0.325496584177017,0.0,41.8199996948242,4.98241329193115,314.480255126953,10.0,0.0,372.463073730469,1.0,0.0,2.0,19.3074607849121,0.0,0.0,0.0,0.0,10.5520420074463,15.0,0.0,6.57538747787476,3.0,12.0714282989502,0.0833333358168602,0.782120048999786,0.133463248610497,7.0,0.0,6.10822629928589,5.77777767181396,0.142258897423744,14.0,3.65447378158569,4.88888883590698,0.214285714285714,0.0,0.0,1.0,0.0,3.24380040168762,96.3446731567383,0.0621733516454697,0.0,0.0,1.84395241737366,-114.108383178711,16.7744846343994,14.0,0.0,0.208287864923477,-12.4120941162109,0.0,23.6216793060303,1.24631714820862,17.2803840637207,0.556294977664948,1.31986618041992,24.7814311981201,1.0,2.30465960502625,10.1186237335205,20.3983058929443,64.7698669433594,0.0,2.19481444358826,3.3105,14.0,20.8851184844971,717.239807128906,8.82332038879395,0.0,64.0,773.147521972656,0.0,0.0,946.474548339844,4.65366125106812,30.4855155944824,0.0,1.67892324924469,800.034729003906,26.0,2.11999988555908,3.477290391922,1.0,0.0,653.271606445312,1.60915231704712,0.300720065832138,0.607365548610687,1.07780790328979,0.0,1.98270320892334,-0.249794781208038,1.0,0.538180232048035,0.5,440.420166015625,0.0,0.169149279594421,1.0,0.276656687259674,-0.0679980739951134,0.12820890545845,0.5,0.0,0.0127077400684357,123.770492553711,0.0,0.0939000621438026,0.0,0.454251259565353,0.0,598.335266113281,7.0,0.0,43.8766174316406,2.32800006866455,0.0,0.377501040697098,176.0,0.0277777779847383,-0.447103440761566,0.0,0.043919637799263,-0.0486334972083569,0.0,1.18972265720367,2.0,0.239617377519608,0.0,3.0,0.0,0.0,1.0,3.0,0.871791064739227,0.0,0.0,3.0,1.0,0.62249892950058,0.353272557258606,0.737273216247559,0.0,1.0,0.0382182151079178,26.2154922485352,0.0,41.82,1.0,0.0,0.0,158.872299194336,188.164642333984,4.0,9.75393676757812,0.0,1.0,0.0,0.0,3.53277564048767,5.98511123657227,0.540044903755188,0.0,0.0,0.904277205467224,0.0,0.0,60.0227012634277,0.0,6.0,0.0,0.0,0.0,34.9693794250488,1.0,0.916679680347443,1.0,57.3968
-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%2C1-2H3,6.0,241.657996177673,16.0,3.0,1.0,0.260456949472427,2.76769995689392,11.8500003814697,0.0,1.64795577526093,2.0,14.0625,0.0,1.14199006557465,7.35,0.0,2.0,1.40148568153381,4.81663516068053,5.0,505.0,1.19400525093079,6.0,0.0,5.0,0.0,7.66016340255737,784.039978027344,1.0,0.261493712663651,13.371434211731,211.115921020508,72.0,0.25,-216.759307861328,4.52468633651733,10.3502635955811,3.01045894622803,6.0,0.0,87.9800338745117,0.0,1.10064244270325,-20.8206195831299,10.0,0.0,0.0,0.0,-0.267500817775726,0.0,45.6100006103516,5.79654502868652,338.337860107422,6.0,0.0,347.382019042969,1.0,0.0,2.0,14.1846332550049,0.0,0.0,0.0,0.0,11.9662551879883,20.0,0.0,7.66823387145996,6.0,14.0625,0.0833333358168602,1.64338898658752,0.164240196347237,9.0,0.0,6.25710821151733,7.34999990463257,0.142258897423744,16.0,5.01917791366577,4.81663513183594,0.375,0.0,0.0,1.0,0.0,3.44549965858459,115.998443603516,0.12290296703577,0.0,0.0,2.21497464179993,-119.099220275879,23.1293125152588,16.0,1.0,0.454731166362762,-11.4399681091309,0.0,30.9749641418457,1.25668525695801,22.121955871582,0.727913200855255,1.9591121673584,31.1289596557617,0.0,2.42052221298218,9.5319185256958,31.7450771331787,24.4186668395996,0.0,2.31119966506958,4.035,16.0,24.7933387756348,1105.55578613281,11.1448211669922,0.0,72.0,1197.79089355469,0.0,0.0,1458.7119140625,6.69466495513916,38.7706871032715,0.0,2.19612693786621,1371.47229003906,32.0,2.33999991416931,4.71636581420898,0.0,0.0,1010.85333251953,3.53200483322144,0.237367153167725,0.650672852993011,2.34814858436584,0.0,0.793700516223907,-0.187085449695587,1.0,1.39078009128571,0.0,525.035095214844,0.0,0.143806740641594,1.0,0.839963138103485,-0.082731194794178,0.0444417148828506,0.5,0.0,0.014423456043005,127.22191619873,0.0,0.48274952173233,0.0,0.542551755905151,0.0,564.141357421875,9.0,0.0,35.0052528381348,1.98500001430511,0.0,0.384228736162186,246.0,0.0277777779847383,-0.394499629735947,0.0,0.0511388927698135,-0.0378933064639568,0.0,0.89516818523407,2.0,0.254628509283066,0.0,3.0,0.117851130664349,0.0,0.0,3.0,0.95555830001831,0.0,0.0,6.0,0.0,0.615771293640137,0.28464263677597,0.632231593132019,0.0,0.0,0.0258158799260855,40.2070426940918,0.0,45.61,0.0,0.0,1.0,185.901000976562,190.870361328125,4.0,7.79379987716675,0.0,0.0,0.0,0.0,6.21063280105591,8.25508785247803,0.530440151691437,0.0,0.0,0.856826364994049,0.0,0.0,74.3812026977539,0.0559016987681389,5.0,0.0,0.0,0.0,34.9688529968262,0.0,0.512072622776031,0.0,71.064
-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%2C1-2H3,6.0,264.147993087769,20.0,3.0,2.0,0.15619558095932,1.24249994754791,11.8900003433228,0.0,1.24625217914581,2.0,18.05,0.0,0.571114242076874,9.8496,3.0,6.0,0.732654929161072,6.12,5.0,891.0,0.738219618797302,6.0,0.0,5.32192802429199,0.0,1.54380619525909,916.059997558594,3.0,0.295694619417191,13.2848777770996,218.173629760742,90.0,0.0833333358168602,-438.721984863281,1.52130937576294,9.53984546661377,2.4896399974823,6.0,0.0,89.452507019043,0.0,1.79132831096649,-41.0432090759277,12.0,0.0,0.0,0.0,-0.314549595117569,0.0,78.9000015258789,4.08995914459229,377.011199951172,12.0,0.608220219612122,758.126037597656,0.0,0.0,2.0,26.3615436553955,0.0,0.0,0.0,0.0,14.9578189849854,27.0,0.0,9.59575366973877,9.0,18.0499992370605,0.0833333358168602,0.823803842067719,0.345648378133774,9.0,0.0,7.82660627365112,9.84959983825684,0.096225045621395,20.0,5.97696113586426,6.11999988555908,0.45,0.0,0.0,0.0,0.0,4.66928100585938,129.853637695312,0.0620106421411037,0.0,0.0,3.28544139862061,-261.120666503906,26.1133117675781,20.0,0.0,0.283431828022003,-24.4282970428467,0.0,24.6468143463135,1.86520433425903,22.9888286590576,1.25108897686005,2.35373115539551,30.31223487854,0.0,3.59164381027222,7.86917734146118,32.2019500732422,166.755081176758,0.0,4.83167171478271,1.5832,20.0,32.9776573181152,920.075134277344,11.3802108764648,0.0,90.0,1016.77294921875,0.0,0.0,1289.36865234375,6.18588733673096,40.1206893920898,0.0,4.59189653396606,1331.41723632812,36.0,2.33999991416931,3.64720773696899,0.0,0.0,1196.66528320312,2.26876330375671,0.850766003131866,0.463369309902191,1.45283901691437,0.512992799282074,4.32963848114014,-0.526425659656525,1.0,0.817119419574738,2.3292121887207,428.429748535156,0.0,0.116195566952229,3.0,0.387391597032547,0.202155575156212,0.280173599720001,0.5,0.0,-0.578171849250793,158.837585449219,0.0,0.204248741269112,0.0,0.499451071023941,0.0,1196.84802246094,11.0,0.0,67.4047546386719,1.49500000476837,0.0,0.366564482450485,354.0,0.0277777779847383,-0.737118899822235,0.0,0.0277777779847383,-0.0689587667584419,0.0,1.03224515914917,2.0,0.146454155445099,0.0,6.0,0.248005643486977,0.0,0.0,6.0,0.719826400279999,0.0,0.0,9.0,3.0,0.633435487747192,0.194255724549294,1.27376568317413,0.0,0.0,0.0442913584411144,46.3999290466309,0.0,78.9,0.0,0.0,0.0,224.391357421875,451.225128173828,4.0,15.6899919509888,0.0,0.0,0.0,0.0,5.29627513885498,11.0235061645508,0.286596477031708,0.0,0.0,3.14114594459534,0.0,0.0,71.9337005615234,0.0448895953595638,4.0,0.0,0.0,0.0,15.9999361038208,0.0,0.85690426826477,0.0,69.314
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.0,216.068996429443,15.0,3.0,0.0,0.112718388438225,-1.65719997882843,,0.0,1.43368864059448,0.0,13.0666666666667,0.0,0.654698491096497,5.36507936507936,0.0,3.0,0.652071237564087,3.5,0.0,354.0,0.734403192996979,0.0,0.0,4.90689039230347,0.0,2.74631190299988,231.119995117188,6.0,,6.28168487548828,265.660797119141,72.0,0.0,-272.579559326172,0.63740748167038,,0.0,0.0,0.0,25.4671802520752,0.0,0.0,-30.1002769470215,6.0,0.0,0.0,0.0,,0.0,,,179.245559692383,4.0,0.0,183.913772583008,0.0,0.0,0.0,14.8365535736084,0.0,0.0,0.0,0.0,11.5854215621948,21.0,0.0,6.9135913848877,3.0,13.0666666030884,0.0680413842201233,1.02817261219025,0.366923332214355,3.0,0.0,6.71939659118652,5.36507940292358,0.117851130664349,15.0,4.6449236869812,3.5,0.2,0.0,3.0,0.0,0.0,3.08827424049377,118.194175720215,0.163677841424942,0.0,0.0,2.83909130096436,-121.272384643555,12.3072423934937,15.0,3.0,0.460940331220627,-13.3918046951294,0.0,21.8067417144775,1.94140303134918,20.3978710174561,0.856304705142975,2.99156379699707,28.7212791442871,0.0,2.87944531440735,2.94861555099487,27.6435871124268,0.0,0.0,4.55764055252075,-0.2631,15.0,26.2201118469238,512.030212402344,7.25409173965454,0.0,72.0,590.584045410156,0.0,1.0,793.209838867188,3.59281182289124,20.6927585601807,0.0,2.30489683151245,745.153259277344,21.0,0.469999998807907,2.65711736679077,0.0,0.0,545.465576171875,1.6722936630249,0.263083457946777,0.467716932296753,1.00931572914124,3.1143274307251,0.0,-0.214691951870918,0.5,0.667389750480652,0.0,444.906372070312,0.0,0.38452285528183,0.0,0.266233772039413,-0.391737699508667,0.0,0.333333343267441,0.0,0.226417884230614,-86.4152297973633,0.0,0.113099835813046,3.0,0.50503134727478,0.0,456.493347167969,5.0,0.0,44.9368286132812,0.699000000953674,0.0,0.597116231918335,147.0,0.0316227748990059,-0.612667262554169,0.0,0.0424264073371887,-0.0676553100347519,0.0,1.5,0.0,0.106836728751659,0.0,9.0,0.5,0.0,0.0,3.0,1.0,0.0,0.0,3.0,0.0,0.402883797883987,0.102049119770527,0.413376361131668,0.0,0.0,0.0333475880324841,12.197772026062,0.0,147.18,0.0,0.0,0.0,79.7474899291992,81.8244094848633,0.0,6.6008768081665,0.0,0.0,0.0,0.0,1.5,0.0,0.400000005960464,6.37712240219116,0.0,2.44490933418274,0.0,0.0,28.8591003417969,0.0500000007450581,0.0,0.0,0.0,0.0,,0.0,0.468774735927582,0.0,40.9446
-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%29,15.0,194.197998046875,14.0,2.0,0.0,0.253031075000763,-0.0619000010192394,11.9944229125977,0.0,1.48457360267639,0.0,9.2421875,0.0,0.851616382598877,3.86776859504132,0.0,3.0,1.36096084117889,1.76,2.0,293.0,1.33763945102692,6.0,0.0,4.80735492706299,0.0,0.00383161008358002,659.039978027344,0.0,0.0828345492482185,9.1448221206665,130.690902709961,76.0,0.0,-155.582305908203,2.89897584915161,10.2008304595947,0.0,6.0,1.14471423625946,41.3668022155762,0.0,0.0,-17.381103515625,7.0,0.0,0.0,0.0,-0.328225016593933,0.0,,6.97246885299683,295.645050048828,8.0,0.0,351.95361328125,0.0,0.0,0.0,18.3326721191406,0.0,0.0,0.0,0.0,9.3804693222046,17.0,0.240562617778778,6.93265295028687,1.0,9.2421875,0.358304977416992,1.10261297225952,0.193687662482262,0.0,0.0,6.08063745498657,3.86776852607727,0.537174642086029,16.0,5.34399080276489,1.75999999046326,0.0625,0.0,0.0,0.0,0.0,4.59271669387817,55.7182312011719,0.120572380721569,0.0,0.0,3.23723077774048,-66.3303298950195,18.4716911315918,16.0,0.0,0.460270255804062,-7.41018915176392,0.0,21.2077178955078,2.26744174957275,20.3366813659668,1.57757937908173,1.79911375045776,27.4727191925049,2.0,2.91918921470642,6.2709698677063,20.3868732452393,27.3024044036865,0.0,3.5646960735321,2.6864,16.0,19.2240390777588,1046.23681640625,8.60305976867676,0.0,76.0,1226.00463867188,0.0,2.0,1694.97827148438,6.02056169509888,32.4683074951172,0.0,1.77123928070068,1269.35095214844,27.0,2.11999988555908,4.66793203353882,3.0,0.0,1042.81079101562,3.66204619407654,0.195644080638885,0.5300332903862,2.94604754447937,0.0,3.30192732810974,-0.12717941403389,0.75,1.62337851524353,0.0,399.033538818359,0.0,-0.0122238481417298,0.0,1.03595471382141,0.0627132728695869,0.0640396475791931,0.428571432828903,0.0,-0.0218615140765905,164.954132080078,0.0,0.670545279979706,0.0,0.494270086288452,0.0,507.535919189453,6.0,0.0,35.7137756347656,0.776000022888184,0.212861090898514,0.306544423103333,177.0,0.192339852452278,-0.364928871393204,0.0,0.215128555893898,-0.0407685600221157,0.0,0.666666686534882,2.0,0.108870349824429,0.0,2.0,0.16666667163372,0.0,0.0,3.0,0.935960352420807,0.0,0.0,1.0,0.0,0.693455576896667,0.264304965734482,0.825531125068665,0.0,1.0,0.0430005304515362,19.97483253479,0.0,69.81,1.0,0.0,1.0,126.04411315918,150.050476074219,4.0,7.81587696075439,0.0,0.0,0.0,0.0,4.68483638763428,8.68047523498535,0.34552201628685,0.0,0.0,0.505771338939667,0.0,0.0,62.8261985778809,0.0502961166203022,6.0,3.0,0.0,0.0,31.9720726013184,0.0,0.688822329044342,1.0,57.2017
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,206.161997795105,14.0,0.0,0.0,0.217999920248985,0.532599985599518,11.9984836578369,0.0,1.3153783082962,2.0,14.0,0.0,0.739745199680328,7.3125,2.0,4.0,0.80246776342392,5.48096885813149,0.0,337.0,0.786946952342987,0.0,0.0,4.80735492706299,0.0,0.283662766218185,494.070007324219,1.0,0.303630888462067,12.6984786987305,163.383804321289,58.0,1.13008189201355,-242.916564941406,7.17069053649902,10.4972229003906,0.0,0.0,0.333333343267441,81.159896850586,0.0,3.5361020565033,-32.2186012268066,8.0,0.471404522657394,0.0,0.0,-0.324189305305481,0.0,99.7900009155273,4.60395860671997,345.693450927734,9.0,0.0,513.971801757812,0.0,0.0,4.0,19.0453681945801,0.0,0.0,0.0,0.0,11.13782787323,17.0,0.0,6.52327442169189,5.0,14.0,0.0,0.875049293041229,0.30894747376442,14.0,0.0,5.36223173141479,7.3125,0.0,13.0,4.04669427871704,5.48096895217896,0.384615384615385,0.0,0.0,0.0,0.0,2.08585000038147,83.1749801635742,0.0689097717404366,0.0,0.0,1.21754932403564,-123.663299560547,22.6656913757324,13.0,1.0,0.369274765253067,-16.4017581939697,0.0,23.5311241149902,0.722775995731354,18.8864231109619,0.380336970090866,2.22305798530579,23.3808555603027,0.0,2.19790649414062,7.90026617050171,27.8798160552979,120.46085357666,0.0,2.36686515808105,0.3115,13.0,22.164493560791,718.696838378906,9.33009624481201,0.0,58.0,746.991577148438,0.0,0.0,879.05810546875,4.91400766372681,29.5943088531494,0.0,3.92316269874573,869.51220703125,27.0,1.46000003814697,3.19255828857422,1.0,0.0,706.517272949219,1.8198299407959,0.500825941562653,0.573172390460968,0.94701474905014,0.16666667163372,1.31037068367004,-0.35731640458107,1.0,0.480935782194138,0.70710676908493,388.616424560547,0.0,0.0755857601761818,3.0,0.123080663383007,0.117517948150635,0.236625880002975,0.5,0.0,-0.0335905402898788,182.309661865234,0.0,0.0519884414970875,0.0,0.372931122779846,0.0,756.888366699219,7.0,0.0,51.2639694213867,0.953999996185303,0.0,0.320941060781479,161.0,0.0,-0.477170348167419,0.0,0.0,-0.0632882341742516,0.0,0.981125235557556,0.0,0.204176470637321,0.0,7.0,0.288675129413605,0.0,1.0,7.0,0.763374149799347,0.0,0.0,5.0,1.0,0.679058909416199,0.216607078909874,1.00961458683014,0.0,1.0,0.0374115481972694,41.3401107788086,0.0,99.79,1.0,0.0,1.0,175.984680175781,261.6513671875,0.0,9.6955633163452,0.0,2.0,0.0,0.0,0.0,0.0,0.447005808353424,0.0,0.0,1.5410578250885,0.0,0.0,53.7678985595703,0.0706435441970825,0.0,0.0,0.0,0.0,31.972677230835,1.0,0.722450256347656,0.0,56.7168
-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%29,6.0,328.28999710083,22.0,0.0,0.0,0.132010400295258,2.48860001564026,11.9962186813354,0.0,1.32665979862213,0.0,20.0454545454545,0.0,0.662158608436584,10.7142857142857,0.0,8.0,0.850423991680145,7.90842872008325,0.0,1189.0,0.922981262207031,6.0,0.0,5.45943164825439,0.0,6.1931300163269,834.099975585938,0.0,0.286839962005615,12.8913097381592,267.427825927734,100.0,0.0769230797886848,-658.910583496094,2.83466768264771,10.4955835342407,1.00394487380981,6.0,1.67667174339294,126.706108093262,0.0,2.11601543426514,-41.0851821899414,13.0,0.0,0.0,0.0,-0.343953132629395,0.0,185.960006713867,4.64248180389404,307.465606689453,18.0,0.090909093618393,757.558959960938,0.0,0.0,2.0,28.7685470581055,0.0,0.0,0.0,0.0,16.5351696014404,28.0,0.0,10.4559278488159,6.0,20.0454540252686,0.0833333358168602,2.15203833580017,0.398035287857056,8.0,0.0,8.98460865020752,10.7142858505249,0.117851130664349,22.0,6.480055809021,7.90842866897583,0.272727272727273,0.0,0.0,0.0,0.0,4.83826780319214,153.74250793457,0.16693714261055,0.0,0.0,3.43329286575317,-378.803375244141,28.9768981933594,22.0,0.0,0.34765487909317,-23.6196022033691,0.0,38.7933349609375,1.96771156787872,28.6616039276123,1.48136377334595,2.47690725326538,41.601375579834,0.0,3.63153743743896,5.60807514190674,38.6935348510742,134.296524047852,0.0,4.50553750991821,2.642,22.0,48.4480857849121,1360.98071289062,13.4924612045288,0.0,100.0,1492.92895507812,0.0,0.0,1883.67993164062,6.6298041343689,43.8631019592285,0.0,5.13119602203369,1902.40283203125,36.0,1.67999994754791,4.30932474136353,2.0,0.0,1855.13806152344,2.47907018661499,0.74254035949707,0.492412656545639,1.56766033172607,0.090909093618393,4.32350397109985,-0.68756365776062,0.857142865657806,0.95037716627121,0.852802872657776,440.596923828125,0.0,0.554872155189514,4.0,0.393195003271103,-0.386142015457153,0.233602464199066,0.461538463830948,0.0,0.212169349193573,40.0377807617188,0.0,0.235042124986649,0.0,0.486592262983322,0.0,1416.46960449219,12.0,0.0,69.8537292480469,1.15400004386902,0.0,0.465178072452545,420.0,0.0277777779847383,-1.14614391326904,0.0,0.0248451996594667,-0.0714657381176949,2.0,1.48803389072418,2.0,0.115948215126991,0.0,10.0,0.0833333358168602,0.0,2.0,10.0,0.766397535800934,2.0,0.0,6.0,2.0,0.534821927547455,0.0762706845998764,1.31773805618286,0.0,4.0,0.0500415302813053,51.8874588012695,0.0,185.96,4.0,0.0,0.0,176.759963989258,435.515686035156,4.0,16.5388488769531,0.0,4.0,0.0,0.0,3.96540641784668,6.8165454864502,0.479077249765396,0.0,0.0,0.328177362680435,0.0,0.0,90.0426025390625,0.0166666675359011,6.0,0.0,0.0,0.0,31.9730739593506,2.0,0.573003888130188,0.0,92.7496
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,28.0099992752075,2.0,0.0,0.0,1.0,-0.884100019931793,11.9889917373657,0.0,1.42380809783936,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0,0.781632781028748,7.01000022888184,1.0,0.194552898406982,0.956564962863922,109.358840942383,2.0,0.0,-33.5208015441895,109.358840942383,2.69605612754822,0.0,0.0,0.0,1.18300545215607,0.0,0.0,-33.5208015441895,1.0,0.0,0.0,0.0,-0.394532114267349,0.0,17.0699996948242,2.12494397163391,181.835311889648,1.0,0.0,55.7363739013672,0.0,0.0,0.0,18.7029800415039,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,2.0,0.0,1.88161819458799e-10,0.44971489906311,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.8446559906006,1.96705735033831e-10,0.0,0.0,0.0,-9.76106071472168,3.14441394805908,1.0,0.0,0.428624272346497,-9.76106071472168,0.0,2.77446913719177,0.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,0.526383459568024,0.0,109.358840942383,0.0,0.0,-0.1849,1.0,0.0,11.6959047317505,1.11535501480103,0.0,2.0,5.77306795120239,0.0,0.0,0.0,0.288675129413605,3.89558601379395,0.0,0.430181533098221,0.0,4.0,1.46000003814697,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.495183855295181,0.0,0.0,0.0,-0.0784795805811882,0.0,0.0,0.0,181.835311889648,0.0,0.0,0.0,0.0,0.0,0.375553011894226,0.0,1.0,0.0,72.4764785766602,0.0,0.0,0.0,0.5,0.0,89.2571716308594,0.0,0.0,52.2237815856934,0.0209999997168779,0.0,0.375553011894226,2.0,0.0,-0.115114949643612,0.0,0.0,-0.115114949643612,0.0,0.0,0.0,0.347584366798401,0.0,1.0,0.0,0.0,0.0,1.0,0.624446988105774,0.0,0.0,0.0,0.0,0.624446988105774,0.162713825702667,0.191406220197678,0.0,0.0,0.0642285570502281,0.226440444588661,0.0,17.07,0.0,0.0,0.0,52.9493827819824,16.2301063537598,0.0,5.44619846343994,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,27.6555805206299,0.0,0.0,6.30700016021729,0.0,0.0,0.0,0.0,0.0,16.0059242248535,0.0,0.6674565076828,0.0,7.121
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.0,267.272001266479,15.0,3.0,0.0,0.296367108821869,3.69370007514954,11.8900003433228,1.0,1.38657116889954,2.0,15.0,0.0,4.59107398986816,6.55401662049861,0.0,2.0,7.70150947570801,7.875,7.0,412.0,7.24458932876587,0.0,0.0,4.90689039230347,0.0,13.6434192657471,1015.05999755859,0.0,0.219310730695724,13.3448190689087,97.2242126464844,66.0,1.94994282722473,-105.503128051758,0.548612952232361,12.2781000137329,3.59944701194763,0.0,0.0,100.166648864746,0.0,0.0,-8.32869529724121,8.0,0.0,2.29578280448914,1.0,-0.322603613138199,0.0,110.959999084473,5.31668376922607,436.014801025391,4.0,0.5,473.142669677734,0.0,0.0,5.0,12.4509878158569,0.0,1.0,0.0,0.0,11.9497470855713,16.0,0.0,6.8284273147583,8.0,15.0,0.0,1.45893549919128,0.246200606226921,15.0,0.0,6.72487354278564,6.55401659011841,0.0,14.0,3.41421365737915,7.875,0.571428571428571,0.0,0.0,0.0,0.0,2.62760186195374,51.8437385559082,0.109325982630253,0.0,1.0,1.15533006191254,-56.2583808898926,35.4093475341797,14.0,0.0,0.406284093856812,-4.44118547439575,0.0,40.5826110839844,1.03033006191254,36.3139381408691,0.353553384542465,2.18566012382507,52.6656303405762,0.0,3.0909903049469,8.60038089752197,36.389705657959,4.87593173980713,0.0,2.10485434532166,5.1569,14.0,41.1720733642578,1156.08557128906,13.4536924362183,0.0,66.0,1234.228515625,0.0,0.0,1508.74377441406,10.2177677154541,43.7766532897949,0.0,3.28550243377686,1294.44665527344,36.0,1.78999996185303,12.2639818191528,0.0,0.0,1126.73022460938,8.61229228973389,0.323013633489609,0.520945370197296,8.20345878601074,0.0,0.0,-0.255111306905746,1.0,5.30291700363159,0.0,528.363037109375,0.0,0.203384175896645,0.0,5.70128536224365,-0.193389430642128,0.00914398953318596,0.5,0.0,0.121190220117569,338.790588378906,0.0,1.64316761493683,0.0,0.459341734647751,0.0,578.645812988281,7.0,0.0,20.7796840667725,4.50099992752075,0.0,0.182327643036842,176.0,0.0,-0.197853356599808,0.0,0.0,-0.0156190665438771,0.0,2.48743677139282,0.0,0.202039510011673,0.530330061912537,5.0,0.0,0.0,0.0,5.0,0.990855991840363,0.0,0.0,8.0,2.0,0.817672371864319,0.233355060219765,0.887299478054047,0.0,0.0,0.0233497321605682,45.5973091125488,0.0,110.96,0.0,0.0,2.0,232.500091552734,252.298126220703,0.0,6.63935232162476,0.0,0.0,0.0,0.0,0.75,0.0,4.52800750732422,0.0,0.721124768257141,0.133560210466385,0.947782635688782,0.0,76.9517974853516,0.0,0.0,0.0,0.0,0.0,31.9740753173828,0.0,0.710717618465424,0.0,77.565
-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%2C1-2H3,6.0,340.205991744995,26.0,7.0,1.0,0.161645844578743,0.931100010871887,,0.0,1.26278114318848,8.0,24.0384615384615,0.0,0.750617384910583,13.2231404958678,1.0,1.0,0.984640419483185,8.71005917159763,2.0,1863.0,1.17559278011322,6.0,0.0,5.70043992996216,0.0,0.86694723367691,1850.07995605469,5.0,,20.3097057342529,253.173889160156,118.0,0.0625,-422.537506103516,1.13245856761932,,3.54737591743469,6.0,0.0,252.799453735352,0.0,1.35085594654083,-31.7156276702881,16.0,0.0,0.0,0.0,,0.0,94.5800018310547,,463.110168457031,17.0,0.0,772.913146972656,0.0,0.0,2.0,19.7654190063477,0.0,0.0,0.0,0.0,19.5267333984375,36.0,0.0,12.4002847671509,12.0,24.0384616851807,0.0555555559694767,2.10685729980469,0.226023584604263,8.0,0.0,10.5030183792114,13.2231407165527,0.142717450857162,26.0,7.44542837142944,8.71005916595459,0.461538461538462,0.0,2.0,0.0,0.0,5.94012260437012,181.34440612793,0.103736467659473,0.0,0.0,4.70700168609619,-302.656890869141,31.6229686737061,26.0,0.0,0.36898735165596,-22.7173976898193,0.0,31.3667907714844,3.42326045036316,29.5425109863281,2.19306755065918,3.08633852005005,38.6448822021484,0.0,4.62620306015015,13.6123762130737,42.0888671875,44.1412010192871,0.0,7.08583450317383,5.9339,26.0,47.7721710205078,1330.12426757812,15.1030654907227,0.0,118.0,1474.01574707031,0.0,0.0,1877.1064453125,8.70460224151611,54.6950302124023,0.0,4.59047269821167,2014.11572265625,50.0,2.55999994277954,5.91627931594849,0.0,0.0,1967.27160644531,3.82730865478516,0.386456578969955,0.446970790624619,2.55548405647278,2.07621812820435,4.64039134979248,-0.135092437267303,1.0,1.68630254268646,1.43587291240692,672.142822265625,0.0,-0.0165358185768127,1.0,1.02587997913361,-0.00755815440788865,0.0616252757608891,0.5,0.0,0.0452958308160305,209.936279296875,6.0,0.63264262676239,2.0,0.446823060512543,0.0,1195.45068359375,15.0,0.0,51.4810485839844,1.82599997520447,0.0,0.35345458984375,602.0,0.020833333954215,-0.58990216255188,0.0,0.0418704636394978,-0.0442780070006847,0.0,1.56771421432495,4.0,0.174224615097046,0.0,6.0,0.383276641368866,2.0,0.0,2.0,0.938374698162079,0.0,0.0,12.0,1.0,0.64654541015625,0.252679944038391,1.07905948162079,1.0,0.0,0.0275943875312805,100.838043212891,0.0,117.94,0.0,0.0,0.0,331.718414306641,553.625366210938,2.0,14.1576547622681,0.0,0.0,0.0,0.0,13.2283449172974,12.7224225997925,0.420629739761353,0.25,0.0,2.25740122795105,0.0,0.0,70.4521026611328,0.0478688888251781,7.0,0.0,0.0,0.0,,0.0,0.672070503234863,7.0,101.615
-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%2C1-3H3,6.0,471.699988365173,34.0,0.0,6.0,0.0996971055865288,-3.22429990768433,,2.0,1.43420112133026,0.0,27.0460189919649,0.0,4.47846221923828,8.79084287200832,1.0,10.0,7.35136604309082,3.51734072022161,1.0,2696.0,10.6620197296143,6.0,0.0,6.08746290206909,0.0,10.396110534668,2359.1201171875,3.0,,18.298942565918,312.229125976562,198.0,0.650697648525238,-1213.60681152344,1.52752208709717,,0.812641024589539,6.0,0.0,193.263854980469,1.0,9.74951362609863,-78.5964431762695,11.0,0.0,1.59069108963013,0.0,,1.0,201.850006103516,,429.604644775391,15.0,0.0,1669.8349609375,1.0,0.25,3.0,42.8139190673828,0.0,1.0,0.0,0.0,25.6518173217773,83.0,0.0,15.610725402832,1.0,27.0460186004639,0.151780605316162,1.91085517406464,0.217275008559227,3.0,0.0,16.2487964630127,8.79084300994873,0.679380238056183,37.0,14.2458972930908,3.51734066009521,0.027027027027027,0.0,0.0,1.0,0.0,13.4533796310425,231.622116088867,0.104424349963665,0.0,0.0,10.9685115814209,-900.294494628906,28.6645545959473,37.0,1.0,0.412772327661514,-58.3055000305176,0.0,49.4029502868652,7.58956289291382,42.6053047180176,5.71649074554443,10.8556604385376,73.2652435302734,3.0,21.2103939056396,12.4121837615967,102.415489196777,324.808776855469,0.0,36.0773658752441,-2.1639,37.0,127.433067321777,3037.45874023438,19.0305862426758,0.0,198.0,3883.44995117188,0.0,0.0,6366.54833984375,10.562237739563,64.9874496459961,0.0,3.97590279579163,7939.1787109375,56.0,2.55999994277954,9.58513164520264,7.0,0.200000002980232,7994.6630859375,7.38569402694702,0.962012469768524,0.487460434436798,6.01271295547485,6.59288120269775,33.2407188415527,-0.161313682794571,0.833333313465118,4.43105220794678,0.0,417.024993896484,11.3824100494385,-0.00809720903635025,8.0,2.89141702651978,-0.364670753479004,0.437845766544342,0.454545468091965,0.0,-0.260594606399536,117.375518798828,0.0,1.93312275409698,0.0,0.533968329429626,0.0,2883.44189453125,10.0,0.0,121.410362243652,0.0540000014007092,0.0,0.420888245105743,616.0,0.0837651267647743,-1.63595521450043,0.0,0.275249153375626,-0.105948865413666,0.0,4.28878307342529,4.0,0.0563883185386658,0.262891709804535,10.0,1.99774813652039,0.0,5.0,10.0,0.562154233455658,1.0,0.254297226667404,1.0,0.0,0.579111754894257,0.258725464344025,2.25095582008362,1.0,8.0,0.0577136278152466,80.6649017333984,0.0,203.05,7.0,0.0,0.0,318.695220947266,1238.73999023438,2.0,31.7608089447021,0.0,0.0,0.0,0.0,1.0,6.67383241653442,2.07464027404785,0.0,0.844213604927063,1.29108500480652,0.096824586391449,0.0,93.9814987182617,0.663078248500824,8.0,0.0,0.0,0.058705773204565,,6.0,0.798093438148499,2.0,117.7689
\ No newline at end of file
+SMILES,VP-4,BCUTc-1l,BCUTw-1h,VP-5,VPC-4,Kier3,MolecularWeight,ALogp2,VPC-5,VP-6,Wlambda2.unity,ATSm1,PolarSurfaceArea,ATSm2,ATSc3,ATSc4,FPSA-3,MDEC-33,VP-0,VC-3,ALogP,TPSA,khs.dsssP,MDEO-22,TopoPSA,MDEO-11,RPSA,khs.dO,RHSA,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%2C4-6H2,4.03802442550659,-0.366448760032654,78.9183349609375,2.58812427520752,2.23521614074707,3.12244892120361,364.972992897034,3.26452612876892,3.84781551361084,1.76239788532257,3.01505708694458,80.5380325317383,39.94,33.411247253418,-0.0625816434621811,0.0842152461409569,0.0381659343838692,2.18224716186523,13.9321451187134,1.4749641418457,1.80680000782013,43.796501159668,0.0,0.0,,0.0,0.0710388123989105,0.0,0.928961157798767,4.8261604309082
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,2.48398947715759,-0.306241393089294,14.0040864944458,1.93499660491943,1.33956229686737,2.75,172.14599609375,1.89447700977325,1.57294845581055,1.09885156154633,1.79251110553741,14.7199764251709,6.48,15.9971113204956,-0.022059790790081,0.0430801846086979,0.0340317003428936,1.0,9.5512809753418,0.697213590145111,1.37639999389648,13.2241411209106,0.0,0.0,,0.0,0.0283122714608908,0.0,0.971687734127045,3.68120312690735
+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,2.78280520439148,-0.374137967824936,34.9729804992676,1.83735752105713,3.2610764503479,3.27662110328674,361.417990684509,16.7772159576416,4.27517080307007,1.0295535326004,2.59594202041626,59.3382377624512,20.23,31.0907783508301,-0.105688974261284,0.0800458118319511,0.0358079709112644,1.53261888027191,13.7354831695557,2.46805334091187,4.09600019454956,61.4144630432129,,0.0,20.2299995422363,0.0,0.0978442281484604,,0.902155756950378,4.25868463516235
+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%29,2.99299693107605,-0.375667214393616,31.9720726013184,2.0487334728241,1.17988204956055,10.2083330154419,424.308992385864,2.81803369522095,1.52087438106537,1.23961889743805,4.41342639923096,43.2145195007324,163.12,39.6578788757324,0.51707923412323,-0.346795171499252,0.0516138821840286,7.11775493621826,17.9058933258057,0.73442941904068,1.67869997024536,193.842895507812,0.0,0.355689316987991,163.119995117188,0.381571412086487,0.252702087163925,0.0,0.747297883033752,4.42312240600586
+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%2C3-4H2,3.44831490516663,-0.279619425535202,34.9720077514648,2.69017839431763,5.94472932815552,2.65927982330322,339.993993759155,7.41854190826416,5.07513189315796,1.70590054988861,1.92678606510162,56.8876953125,62.68,31.5867538452148,-0.0395347066223621,-0.0138863427564502,0.0226216930896044,4.4615421295166,12.8249940872192,2.80946946144104,2.72370004653931,76.3759307861328,0.0,0.0,62.6800003051758,0.25,0.147286430001259,2.0,0.852713584899902,6.16645097732544
+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%29,1.15374362468719,-0.263485193252563,34.9693794250488,0.649015843868256,0.36317178606987,3.70370364189148,189.56499671936,0.717917263507843,0.55086213350296,0.399184584617615,3.66959857940674,22.5126934051514,69.19,16.6135902404785,0.368721663951874,-0.405190736055374,0.0373791642487049,1.5,8.51988410949707,0.275466829538345,0.847299993038177,40.5265464782715,0.0,0.0,,0.0,0.082689568400383,0.0,0.917310416698456,1.61436033248901
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,1.1948025226593,-0.333451598882675,34.970157623291,0.64647251367569,0.649613857269287,3.70370364189148,214.99099445343,1.20626294612885,0.807590544223785,0.354987353086472,2.01474475860596,30.7489147186279,49.36,18.2318420410156,-0.18852624297142,0.202839002013206,0.0387856289744377,2.18224716186523,7.97065448760986,0.476120948791504,1.09829998016357,136.419570922852,0.0,0.0,46.5299987792969,0.5,0.339682012796402,1.0,0.66031801700592,1.77554035186768
+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%2C1H3,3.34725308418274,-0.29720264673233,31.9720726013184,2.25339484214783,2.23980665206909,4.06559991836548,347.228992462158,0.27447122335434,2.90940475463867,1.35009622573853,4.5137414932251,38.0917510986328,85.62,37.5815582275391,-0.0147260650992393,-0.0769924074411392,0.0292745139449835,8.50727558135986,13.2194185256958,1.40758347511292,0.523899972438812,138.110748291016,0.0,0.0,,0.814325273036957,0.214632958173752,3.0,0.785367071628571,4.6666431427002
+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%2C1H3,2.81618618965149,,,1.95818734169006,1.81182384490967,5.79561042785645,409.637989044189,6.79332113265991,2.28189277648926,1.12224113941193,4.11048030853271,45.8987693786621,94.88,36.3236694335938,0.0411930680274963,-0.0091674504801631,0.0193027090281248,7.14635419845581,14.921350479126,0.895420014858246,2.60640001296997,20.7513313293457,0.0,0.0,71.5199966430664,1.44224953651428,0.0365831479430199,4.0,0.963416874408722,4.25312232971191
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.907471597194672,-0.377474039793015,15.9979438781738,0.535497665405273,0.313275456428528,2.84444451332092,136.108996391296,2.61307215690613,0.347867757081985,0.243633925914764,1.42433345317841,11.7744693756104,9.23,11.6641836166382,0.00200196006335318,0.0071904007345438,0.0340898372232914,0.333333343267441,6.87234973907471,0.164266422390938,1.61650002002716,17.372106552124,0.0,0.0,9.22999954223633,0.0,0.041810404509306,0.0,0.958189606666565,1.47491872310638
+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%2C1-4H3,3.17791032791138,-0.312484472990036,15.9979391098022,2.07339024543762,1.36898148059845,10.053539276123,352.259990692139,0.59382438659668,1.51242673397064,1.06930863857269,5.52421092987061,31.0978755950928,52.6,29.9925518035889,0.196051120758057,-0.035453774034977,0.027457082644105,5.00828838348389,18.1681632995605,0.635919213294983,-0.770600020885468,56.3746757507324,0.0,0.200000002980232,52.5999984741211,0.200000002980232,0.0705764144659042,2.0,0.929423570632935,5.35370397567749
+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%2C1H3,3.99592351913452,-0.366027414798737,78.9183349609375,2.63785648345947,2.60053944587708,4.15879011154175,396.528990745544,12.3868799209595,4.22801399230957,1.59174394607544,4.14593553543091,79.9714202880859,37.95,34.6786918640137,0.0519969090819359,0.0612847097218037,0.0231843125075102,6.45510816574097,14.5674390792847,1.16459262371063,3.51950001716614,62.5569648742676,0.0,0.0,,0.0,0.100589208304882,0.0,0.899410784244537,5.16219615936279
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,-0.36408331990242,34.9710578918457,0.0,1.19230616092682,2.66666674613953,162.378995895386,0.809640049934387,0.376418590545654,0.0,0.99599677324295,31.687198638916,40.46,12.5193958282471,-0.170003339648247,0.119563356041908,0.0490681864321232,0.0,5.37345790863037,1.90012776851654,0.89980000257492,108.154846191406,0.0,0.0,40.4599990844727,0.5,0.361416131258011,0.0,0.638583838939667,0.878310084342957
+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%29,2.71217250823975,-0.352581053972244,34.9693794250488,1.7058641910553,1.30600559711456,6.84297513961792,385.703993797302,0.00853776000440121,1.75068759918213,0.910924196243286,4.64506435394287,45.5127906799316,147.5,41.0039138793945,0.523445844650269,-0.682976067066193,0.0558511056005955,4.09288930892944,15.3539524078369,0.78316992521286,0.092399999499321,164.052490234375,0.0,0.100000001490116,,0.94494080543518,0.229512840509415,2.0,0.770487189292908,4.01658630371094
+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%2C11-15H2,2.9847207069397,-0.30075791478157,18.9984073638916,2.08001637458801,1.15266513824463,5.7619047164917,305.226992607117,0.00270400010049343,1.40609633922577,1.14152884483337,4.72524166107178,27.3564777374268,37.64,28.2433586120605,-0.0241902191191912,0.0597036592662334,0.0390784814953804,1.28489828109741,13.696403503418,0.546148478984833,-0.0520000010728836,101.108383178711,0.0,0.0,,0.0,0.148182794451714,1.0,0.851817190647125,4.38994264602661
+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%2C1-2H3,3.24698185920715,,,1.36853063106537,1.58301293849945,5.26748991012573,277.152997016907,2.12926459312439,2.44412589073181,0.787162601947784,3.14125061035156,34.0105018615723,115.41,33.4600944519043,0.308358460664749,-0.193633466959,0.0283767823129892,0.333333343267441,11.7784557342529,1.09271574020386,1.4592000246048,29.1946811676025,1.0,1.5,103.730003356934,0.5,0.0547599084675312,2.0,0.945240080356598,4.27851963043213
+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%2C1-3H3,2.70314836502075,-0.310498237609863,34.9688529968262,1.76588320732117,2.95671677589417,4.6094183921814,404.623987197876,14.3421268463135,2.85223865509033,0.955172955989838,3.25661945343018,46.7760009765625,26.3,35.0205078125,0.00934505928307772,-0.103439927101135,0.0276867356151342,13.4611682891846,15.0352993011475,1.83852887153625,3.78710007667542,148.445159912109,0.0,0.0,26.2999992370605,0.0,0.240629851818085,1.0,0.759370148181915,4.86746454238892
+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%29,3.04266119003296,-0.350564539432526,18.9984073638916,2.40812182426453,1.73547291755676,2.27555561065674,249.155993461609,0.139128997921944,2.52521157264709,1.54974961280823,4.323486328125,23.1854400634766,62.13,23.0766162872314,-0.0201221220195293,-0.324326545000076,0.0357947573065758,11.302638053894,10.5196094512939,0.780680179595947,-0.372999995946884,176.519775390625,0.0,0.0,,0.94494080543518,0.379453629255295,2.0,0.620546340942383,4.06366586685181
+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%29,1.81507468223572,-0.330944091081619,16.0061454772949,1.07149112224579,2.35481786727905,2.88000011444092,246.160994529724,0.367599695920944,2.13377785682678,0.590678095817566,2.7665433883667,22.4033718109131,94.48,21.99338722229,0.011766810901463,0.0456334538757801,0.0368954874575138,5.9572377204895,10.9675388336182,1.04977834224701,-0.606299996376038,142.2587890625,0.0,0.0,,0.650697648525238,0.281653165817261,2.0,0.718346834182739,3.45281791687012
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,2.59290361404419,,,1.63940167427063,1.27638912200928,1.171875,182.18699836731,0.161684408783913,2.11804819107056,0.989389538764954,2.7705991268158,20.2077178955078,58.43,19.5304851531982,0.0696611776947975,-0.0235239528119564,0.038113959133625,3.53277564048767,7.87578678131104,0.564040184020996,-0.402099996805191,5.44869995117188,0.0,0.0,,0.0,0.0148448869585991,0.0,0.98515510559082,3.16962599754333
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.25,-0.342266112565994,30.973762512207,0.0,0.20412415266037,3.0,102.992999076843,0.060565210878849,0.102062076330185,0.0,,13.9738206863403,69.67,12.9699382781982,0.371464520692825,-0.193221598863602,,0.0,4.72474479675293,0.102062076330185,0.24609999358654,,0.0,0.5,59.0,0.0,,1.0,,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%2C1H3,2.27206492424011,-0.371003687381744,34.969856262207,1.59427058696747,1.5047060251236,3.85484838485718,311.078991889954,7.12569618225098,1.81020605564117,0.945567429065704,4.32470607757568,38.7489128112793,46.53,27.2318420410156,-0.0870365798473358,0.123690098524094,0.0391720421612263,2.78208088874817,12.8574056625366,0.816502928733826,2.66939997673035,86.091567993164,0.0,0.0,46.5299987792969,0.333333343267441,0.138078927993774,1.0,0.861921072006226,3.59878826141357
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.3354606628418,-0.359803706407547,15.9949178695679,0.861140131950378,0.491756230592728,2.26843094825745,160.130995750427,3.43175625801086,0.650328814983368,0.345625728368759,1.49682927131653,13.7744693756104,20.23,14.3320922851562,-0.00858548190444708,-0.00100874260533601,0.0535508915781975,2.38110160827637,7.14336585998535,0.220051839947701,1.85249996185303,62.5618324279785,,0.0,20.2299995422363,0.0,0.147344574332237,,0.852655410766602,1.9888436794281
+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%29,1.20593225955963,-0.325478434562683,15.9959211349487,0.64602142572403,1.13498711585999,3.27272725105286,178.125995635986,6.40596103668213,1.19711399078369,0.362743228673935,2.82893872261047,15.9089260101318,41.82,15.3286466598511,0.193345576524734,-0.0716546773910522,0.0402119867503643,4.38093566894531,8.95737648010254,0.522541344165802,2.53099989891052,96.8827667236328,0.0,0.0,41.8199996948242,0.0,0.215787827968597,0.0,0.784212172031403,2.30096840858459
+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%29,1.75066792964935,,,1.0059118270874,2.49291849136353,3.22560000419617,212.192997932434,3.76592826843262,2.29290461540222,0.732898950576782,2.28572487831116,23.3421745300293,89.85,20.1949462890625,0.231188908219337,-0.175473555922508,0.041492260992527,1.19055080413818,10.4608125686646,1.66592991352081,1.94060003757477,68.7734222412109,0.0,0.0,,0.0,0.14545413851738,0.0,0.854545891284943,3.26831603050232
+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%29,2.20429730415344,-0.325481832027435,31.972677230835,0.854770064353943,1.44158387184143,3.5,210.19299697876,5.43216228485107,2.15218544006348,0.55296003818512,2.69568729400635,23.036678314209,67.12,19.6682167053223,0.20555567741394,-0.0877036303281784,0.0373933911323547,4.38093566894531,10.1821212768555,0.550634443759918,2.3306999206543,93.357925415039,0.0,0.0,67.120002746582,0.0,0.189725086092949,0.0,0.81027489900589,3.09059166908264
+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%29,2.94691467285156,-0.348608404397964,15.9969339370728,1.63872146606445,2.16961765289307,5.9903998374939,340.252991676331,12.7691879272461,2.81161236763,0.856932818889618,7.15481472015381,30.0433826446533,62.13,30.1869125366211,-0.0263460818678141,0.110904671251774,0.0335573516786098,7.90559387207031,17.1222381591797,1.98922491073608,3.57340002059937,70.8631210327148,0.0,0.0,62.1300010681152,0.200000002980232,0.0954572260379791,1.0,0.904542803764343,4.23605346679688
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.572996973991394,-0.358840972185135,15.9949169158936,0.32458508014679,0.342518478631973,1.70414197444916,116.078997612,2.4121196269989,0.306271016597748,0.0909610167145729,2.22709369659424,10.4944448471069,72.27,9.66446208953857,-0.0267242919653654,-0.000209629492019303,0.0717761367559433,1.65096366405487,4.83396482467651,0.244108095765114,-1.55309998989105,91.2339935302734,0.0,0.0,72.2699966430664,0.0,0.272916167974472,0.0,0.727083802223206,1.05158722400665
+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%2C1-3H3,1.95267963409424,-0.318038731813431,34.9688529968262,1.24813079833984,1.63339912891388,4.4963264465332,277.625993728638,3.18479704856873,1.64580571651459,0.681388914585114,4.69488191604614,30.3416557312012,57.01,25.1389274597168,-0.0536391399800777,0.114303968846798,0.0355500504374504,2.10257887840271,12.6985683441162,1.70994091033936,1.78460001945496,49.3285102844238,0.0,0.0,,0.0,0.0836835354566574,1.0,0.916316449642181,3.24919033050537
+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%2C5-6H2,2.63085842132568,-0.277788400650024,34.970157623291,1.58332753181458,1.81168293952942,3.19113564491272,302.037991523743,5.16607427597046,2.30941414833069,0.923632979393005,2.73729848861694,40.0660972595215,20.31,26.4794769287109,0.0519745349884033,-0.0421551801264286,0.0361733995378017,4.11402320861816,11.1354570388794,0.779419720172882,2.27290010452271,70.3584365844727,0.0,0.0,,0.0,0.109395742416382,1.0,0.890604257583618,3.95567321777344
+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%29,1.31902575492859,-0.324948310852051,31.9720726013184,0.836329340934753,0.914551973342896,3.81096410751343,220.16499710083,0.547599971294403,0.938388526439667,0.424434900283813,2.34038400650024,24.9456043243408,110.36,25.2246952056885,0.282069772481918,-0.266479015350342,0.0612394325435162,0.793700516223907,8.37303352355957,0.576769828796387,-0.740000009536743,105.456237792969,0.0,0.0,110.360000610352,0.94494080543518,0.218918606638908,2.0,0.78108137845993,2.2693989276886
+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%29,3.45775604248047,-0.376547127962112,34.9708557128906,2.33010578155518,2.01674127578735,4.54321002960205,398.571990966797,2.56096005439758,2.89702010154724,1.30397474765778,2.6819314956665,52.1271514892578,91.8,35.8764953613281,0.0137826073914766,-0.0387717559933662,0.0399442203342915,10.8713521957397,15.4774780273438,0.99232703447342,1.60029995441437,159.221817016602,0.0,0.0,26.0200004577637,0.25,0.228576943278313,1.0,0.771423041820526,4.88291597366333
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.421376675367355,-0.343515545129776,15.9949178695679,0.224254429340363,0.184552550315857,2.0,118.074997901917,1.80983209609985,0.146361693739891,0.055412694811821,1.6002162694931,10.8544330596924,69.86,10.1630182266235,-0.139307796955109,0.0910447984933853,0.0808478891849518,1.0,4.57369136810303,0.120451420545578,-1.34529995918274,132.835327148438,0.0,0.0,,0.0,0.392720341682434,0.0,0.607279658317566,0.805794417858124
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.77428275346756,-0.345191687345505,30.973762512207,0.351152956485748,0.567122519016266,5.48096895217896,209.052996635437,0.02076480910182,0.595967471599579,0.093300461769104,3.30015444755554,23.8827476501465,87.16,24.4017448425293,0.625794887542725,-0.375981628894806,0.0468027591705322,0.5,8.77592658996582,0.358251690864563,0.144099995493889,139.411636352539,1.0,1.5,87.1600036621094,0.16666667163372,0.314782053232193,1.0,0.685217916965485,1.61650276184082
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,-0.347090244293213,15.9982576370239,0.0,0.229144126176834,3.0,80.0419979095459,0.835578799247742,0.0,0.0,1.47635507583618,7.54893827438354,40.13,5.66418409347534,0.0317592620849609,-0.015347714535892,0.0406625755131245,1.0,3.56256866455078,0.222420245409012,0.914099991321564,103.126564025879,0.0,0.0,37.2999992370605,0.5,0.343487769365311,1.0,0.656512200832367,0.36509120464325
+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%2C1H3,2.94642210006714,-0.310031056404114,15.9979410171509,1.88280165195465,1.6135162115097,4.85492658615112,356.251991271973,4.18939018249512,2.05933499336243,0.90139901638031,2.48889303207397,31.8178520202637,67.87,33.8510971069336,0.0550541058182716,-0.00748017523437738,0.0404745452105999,3.57736825942993,15.1631107330322,0.82171767950058,2.04679989814758,122.554244995117,0.0,0.16666667163372,67.870002746582,0.25,0.159520298242569,2.0,0.840479731559753,4.48398685455322
+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%2C1-2H3,2.47410488128662,,,1.63108313083649,1.52536106109619,7.77520656585693,446.655987739563,2.91180086135864,1.61464357376099,0.844091057777405,7.71188640594482,49.0001564025879,107.65,39.6269454956055,0.0704896375536919,0.194837480783463,0.0216884929686785,9.6194190979004,16.8212966918945,0.889720618724823,1.70640003681183,73.5829162597656,0.0,0.608220219612122,95.9700012207031,1.19526600837708,0.0954956784844398,4.0,0.904504299163818,4.08555507659912
+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%2C1-4H3,4.95241498947144,-0.355016529560089,31.9730739593506,3.24008440971375,4.71259880065918,7.37279987335205,311.21199798584,3.85768890380859,5.73584890365601,1.84157657623291,6.96096324920654,41.552734375,138.26,38.9669189453125,0.359758257865906,-0.214574784040451,0.0331989713013172,1.65096366405487,13.9392910003662,2.54792833328247,1.96410000324249,101.337684631348,1.0,1.31556057929993,138.259994506836,0.200000002980232,0.142277404665947,2.0,0.857722580432892,7.77814102172852
+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%2C1-2H3,4.06683444976807,-0.347491890192032,34.9688529968262,2.83736801147461,2.29267644882202,6.11248207092285,510.702986717224,6.37057590484619,3.31564044952393,1.75611245632172,,54.7201347351074,106.97,47.707202911377,0.592566967010498,-0.322976619005203,,8.31306457519531,19.422830581665,1.20629966259003,2.5239999294281,,0.0,0.851422488689423,,0.474957138299942,,3.0,,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%29,2.58945727348328,-0.347641468048096,31.9720726013184,1.67014670372009,1.61584210395813,5.9903998374939,378.26099395752,0.854700267314911,2.03703379631042,0.798663198947906,4.62700510025024,39.5745086669922,152.55,40.5504531860352,0.859729170799255,-0.780903875827789,0.0382728837430477,5.50270652770996,15.4010343551636,0.876264572143555,-0.924499988555908,107.793792724609,0.0,0.090909093618393,149.059997558594,1.42381393909454,0.148387625813484,3.0,0.851612389087677,4.00885057449341
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,1.51186549663544,-0.278086930513382,34.9688529968262,0.900659799575806,0.842932224273682,3.27272725105286,197.579995155334,0.839972257614136,1.24959719181061,0.289362192153931,1.87557053565979,22.8472099304199,20.31,16.7823848724365,-0.0649284422397614,0.0821291282773018,0.0267327707260847,1.5,9.16056346893311,0.461833924055099,0.916499972343445,34.8154907226562,0.0,0.0,20.3099994659424,0.0,0.0749650746583939,1.0,0.925034940242767,2.16240191459656
+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%29,1.14091062545776,-0.335414826869965,34.9688529968262,0.62962019443512,0.613013684749603,3.70370364189148,191.548995018005,1.38297605514526,0.746724545955658,0.338086396455765,2.63957595825195,23.0361614227295,49.36,16.2801055908203,-0.149943381547928,0.153265193104744,0.0279010180383921,2.18224716186523,7.83676099777222,0.4567950963974,1.17599999904633,102.553977966309,0.0,0.0,46.5299987792969,0.5,0.2661252617836,1.0,0.7338747382164,1.7232232093811
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.978368282318115,-0.394438713788986,16.0169334411621,0.458048462867737,0.610594511032104,2.25,162.083996772766,0.175728633999825,0.77232825756073,0.147138029336929,2.53123903274536,15.4033708572388,83.87,14.4361352920532,-0.0802217423915863,0.165720090270042,0.0456434115767479,0.5,6.59691476821899,0.274059772491455,-0.419200003147125,70.6454086303711,0.0,0.0,83.870002746582,0.721124768257141,0.18140597641468,2.0,0.818594038486481,1.54469537734985
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.20963907241821,-0.258825659751892,14.003080368042,0.78468644618988,0.27578341960907,3.0,158.138996124268,2.2284517288208,0.359116762876511,0.286372244358063,1.79457926750183,13.3599882125854,12.03,14.3323707580566,-0.00495727034285665,0.00224458891898394,0.0415392965078354,0.5,7.27350282669067,0.16666667163372,1.49279999732971,8.98299121856689,,0.0,12.0299997329712,0.0,0.0214159768074751,,0.978584051132202,1.83625328540802
+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%2C1-2H3,2.23994755744934,-0.379818111658096,19.0004119873047,1.30102252960205,1.84633195400238,4.5211181640625,297.170991897583,1.33333206176758,2.38298010826111,0.637437582015991,3.2494969367981,28.7750473022461,55.24,26.4063720703125,0.308598518371582,-0.154609903693199,0.0320662334561348,2.06597971916199,12.0025844573975,0.895032346248627,1.15470004081726,92.1270904541016,0.0,0.0,,0.0,0.168330132961273,0.0,0.831669867038727,3.36422657966614
+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%2C1-2H3,2.53913331031799,,,1.62229692935944,1.51725947856903,7.77520656585693,446.655987739563,2.91180086135864,1.67334222793579,0.777594983577728,8.54271507263184,49.0001564025879,107.65,39.6269454956055,0.0694577023386955,0.209552764892578,0.022035600617528,9.3962516784668,16.8212966918945,0.889720618724823,1.70640003681183,74.8104782104492,0.0,0.608220219612122,95.9700012207031,1.19526600837708,0.0958443135023117,4.0,0.904155671596527,4.06935214996338
+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%29,2.22554612159729,-0.348503530025482,34.9693794250488,1.53277182579041,1.15082085132599,5.05785131454468,275.629993438721,0.00801024958491325,1.68115019798279,0.855477392673492,3.81216287612915,29.98166847229,52.9,23.4468479156494,0.0765572935342789,-0.0837278589606285,0.034699372947216,3.83851957321167,12.944260597229,0.503632485866547,-0.0895000025629997,67.6040649414062,0.0,0.0,52.9000015258789,0.16666667163372,0.114941135048866,1.0,0.885058879852295,3.31982350349426
+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%2C1-6H3,3.48198366165161,-0.37221884727478,15.9949197769165,2.00089740753174,2.30519413948059,5.86419773101807,270.225993156433,8.51880931854248,3.06555581092834,1.47243213653564,3.95776700973511,23.1344566345215,13.67,24.1627388000488,-0.121629260480404,0.126548826694489,0.0273249056190252,2.26617860794067,15.2253408432007,2.23130679130554,2.9186999797821,13.6389303207397,0.0,0.0,,0.0,0.0211088359355927,0.0,0.97889119386673,4.46923065185547
+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%29,1.47768831253052,-0.43003985285759,34.9688529968262,0.838843941688538,0.906518399715424,4.81663513183594,227.593996047974,1.40043556690216,1.14153695106506,0.592630088329315,2.9829797744751,25.8726825714111,89.75,19.7797756195068,0.345910608768463,-0.34142929315567,0.0320539027452469,1.5,10.3901281356812,1.04173386096954,1.18340003490448,92.009391784668,0.0,0.0,84.2699966430664,0.0,0.168670877814293,0.0,0.831329107284546,2.19350671768188
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,6.64284229278564,-0.322622269392014,31.9740753173828,4.66457080841064,3.29203581809998,7.03999996185303,255.261001586914,9.18393039703369,4.97582483291626,3.33097386360168,2.84598112106323,39.5826110839844,110.96,35.3139381408691,0.179173097014427,-0.112907931208611,0.0222855880856514,0.0,12.3679056167603,2.19089031219482,3.03049993515015,15.5690298080444,1.0,0.5,110.959999084473,0.0,0.0295435115695,0.0,0.97045648097992,7.97686815261841
+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%29,2.80828523635864,-0.274420499801636,15.9959278106689,1.67344260215759,2.01114583015442,6.26086950302124,324.253992080688,10.1359453201294,2.46924066543579,0.956637501716614,5.88362455368042,28.268913269043,49.41,28.5227279663086,-0.0327445641160011,0.110887348651886,0.0252156481146812,5.44454526901245,16.5122680664062,1.94124782085419,3.18370008468628,67.6373062133789,0.0,0.0,49.4099998474121,0.200000002980232,0.0945313721895218,2.0,0.90546864271164,4.18027067184448
+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%29,1.70881175994873,-0.326284646987915,15.9979343414307,1.01166152954102,0.624083042144775,6.57439422607422,284.18599319458,8.72316265106201,0.76693993806839,0.466844409704208,4.30783033370972,25.8178520202637,83.64,25.6572933197021,0.366854697465897,-0.153221637010574,0.0575605146586895,3.73671245574951,12.2241535186768,0.465428918600082,2.95350003242493,202.386184692383,0.0,0.16666667163372,83.6399993896484,0.125,0.265107154846191,0.0,0.734892845153809,2.66047382354736
+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%2C1H3,2.88983988761902,-0.410298824310303,16.0008010864258,1.71282732486725,0.792209148406982,9.33333301544189,312.19199180603,18.5795478820801,0.89466255903244,0.997945070266724,6.38675928115845,28.6468143463135,96.22,26.6567363739014,-0.271552234888077,0.193350970745087,0.0387846678495407,4.32963848114014,14.8610677719116,0.434377789497375,-4.31040000915527,163.088928222656,0.0,0.25,,1.18558597564697,0.255023151636124,1.0,0.744976818561554,4.4690318107605
+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%2C1-5H3,2.33266687393188,-0.342661321163177,31.9720726013184,1.20343482494354,2.28161263465881,4.79500532150269,285.179997444153,1.90633249282837,2.32910418510437,0.83614456653595,4.88315916061401,34.1815376281738,98.61,34.3502769470215,0.608582198619843,-0.537240862846375,0.0366974174976349,1.5,13.6243352890015,1.25119972229004,1.38069999217987,43.4961128234863,1.0,1.5,,0.0,0.0788164883852005,0.0,0.92118352651596,4.94086647033691
+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%2C1-3H3,2.13542151451111,-0.340600073337555,15.9979343414307,1.35917091369629,1.01732325553894,5.5,294.200992584229,4.52200222015381,1.24769401550293,0.665517926216125,4.32388114929199,26.4578647613525,57.12,26.7122039794922,-0.0486200042068958,0.0168191213160753,0.0387697219848633,5.47991371154785,13.4061155319214,0.475062340497971,2.12649989128113,79.4491882324219,0.0,0.57235711812973,57.1199989318848,0.0,0.120935052633286,1.0,0.879064977169037,3.31057119369507
+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%2C1-4H3,1.98976969718933,-0.342685520648956,31.9720726013184,1.13548028469086,1.9523332118988,4.89795923233032,275.160997390747,1.61239206790924,1.91710007190704,0.719065248966217,4.52596807479858,33.596019744873,104.6,33.5159034729004,0.528901278972626,-0.573728740215302,0.0498793385922909,1.5,12.5853700637817,1.08899080753326,1.26979994773865,102.402755737305,1.0,1.85314404964447,,0.0,0.161668702960014,0.0,0.838331282138824,4.40957260131836
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.800631642341614,-0.345571339130402,15.9959211349487,0.400243699550629,0.281341820955276,9.91735553741455,168.110996246338,0.00073441001586616,0.219351127743721,0.178874224424362,2.62644910812378,15.2689142227173,46.26,13.8272018432617,0.228386446833611,-0.133871123194695,0.0532527789473534,0.0,8.7854232788086,0.357052594423294,-0.0271000005304813,123.782417297363,0.0,0.0,45.060001373291,0.0,0.280607163906097,0.0,0.719392836093903,1.44579076766968
+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%2C3-6H2,1.23621702194214,,,0.820564091205597,0.482632219791412,5.01760005950928,228.11899471283,0.499707609415054,0.582626938819885,0.435204148292542,3.55454921722412,21.592321395874,107.54,19.9338550567627,-0.201133251190186,0.185668662190437,0.0457745790481567,1.65096366405487,9.12686347961426,0.242897748947144,-0.706900000572205,82.1891479492188,0.0,0.0,95.8600006103516,0.890898704528809,0.177752241492271,2.0,0.822247743606567,1.95212042331696
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.28867197036743,-0.266621947288513,31.9733581542969,1.49891066551208,1.08230459690094,1.24099719524384,162.218000411987,3.64580845832825,1.64560723304749,0.654291927814484,1.67641198635101,22.6154937744141,79.93,16.3417263031006,0.0322421565651894,-0.00359984207898378,0.0445819497108459,1.88988161087036,6.95313692092896,0.723287105560303,1.90939998626709,7.56927490234375,0.0,0.0,79.9300003051758,0.0,0.0194722004234791,0.0,0.980527818202972,2.80100440979004
+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%2C1-2H2,6.34332323074341,-0.268806308507919,34.9739608764648,4.55907297134399,9.08245372772217,1.27999997138977,400.88099193573,4.69155597686768,15.621696472168,3.02201986312866,2.20516586303711,73.7276840209961,54.74,41.0438079833984,0.220078513026237,-0.249364987015724,0.0446232184767723,3.30192732810974,13.964129447937,2.58697009086609,2.16599988937378,86.2587203979492,0.0,0.5,,0.0,0.17059987783432,1.0,0.82940012216568,8.65906715393066
+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%29,2.91389632225037,-0.396377384662628,31.9720726013184,1.62744808197021,1.5876008272171,6.25,388.275993347168,0.242359295487404,2.12308406829834,0.92382663488388,5.26126432418823,40.2145195007324,148.45,42.0518951416016,0.329416751861572,-0.195908635854721,0.0441001355648041,6.65250492095947,15.5755205154419,1.03127980232239,-0.492300003767014,239.574127197266,0.0,0.333333343267441,144.960006713867,1.42381393909454,0.333691447973251,3.0,0.666308581829071,4.45881652832031
+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%2C1-4H3,5.16771030426025,-0.316130459308624,31.9720726013184,2.78211879730225,2.61995220184326,5.25,353.210995674133,0.6146559715271,4.07311487197876,1.99843728542328,3.72727060317993,40.7304763793945,126.08,41.3741683959961,0.409922629594803,-0.496214866638184,0.0393179506063461,4.08755731582642,16.3997764587402,1.51140880584717,0.783999979496002,99.9217681884766,1.0,1.47470700740814,,0.0,0.149816006422043,1.0,0.85018402338028,6.5478982925415
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.442390441894531,-0.32416495680809,31.972677230835,0.196669667959213,1.82388865947723,6.25,176.15599822998,2.21414399147034,1.03849744796753,0.120067939162254,2.5299072265625,20.3966674804688,79.48,16.0557765960693,0.0626395270228386,0.0446662381291389,0.0423200055956841,0.0,8.55198383331299,1.64897918701172,1.48800003528595,86.4119873046875,0.0,0.0,79.4800033569336,0.0,0.218319177627563,0.0,0.781680822372437,2.37295699119568
+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%2C1-4H3,2.48185706138611,,,1.46216881275177,2.73846316337585,2.55999994277954,240.202997207642,1.70276403427124,2.89687371253967,0.949123322963715,1.96823513507843,26.1166439056396,97.8,23.6932239532471,0.284503877162933,-0.255518347024918,0.039238478988409,2.38110160827637,11.1535177230835,1.85454320907593,1.30490005016327,84.3271789550781,0.0,0.0,,0.25,0.165837317705154,1.0,0.834162712097168,3.87813925743103
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,-0.202541187405586,78.9190368652344,0.0,0.0,,127.90099811554,0.70677649974823,0.0,0.0,,49.5814971923828,57.2,26.5859260559082,0.0483339503407478,0.0,,0.0,2.78045749664307,0.0,-0.840699970722198,,0.0,0.0,57.2000007629395,1.5,,2.0,,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%2C1-5H3,1.82914900779724,,,1.37451136112213,2.04905915260315,5.0,274.170993804932,0.650926232337952,2.01285099983215,0.86203408241272,2.47631502151489,25.1778411865234,103.67,23.878604888916,-0.068744421005249,-0.0349917598068714,0.0196191687136889,4.64039134979248,12.9665775299072,1.80359256267548,0.80680000782013,4.06443548202515,0.0,0.0,80.3099975585938,1.44224953651428,0.00657462561503053,4.0,0.993425369262695,3.35925102233887
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,4.28214693069458,-0.355085611343384,31.9742698669434,2.86309313774109,4.84628915786743,3.76923084259033,291.251001358032,5.2399787902832,4.73431158065796,2.40738558769226,2.61532258987427,43.8515243530273,158.02,40.168758392334,0.404795527458191,-0.377963572740555,0.0376464314758778,0.5,12.3805389404297,2.52608823776245,2.28909993171692,79.2063751220703,1.0,0.650697648525238,,0.0,0.145016893744469,1.0,0.85498309135437,8.24663734436035
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.8184415102005,-0.375904411077499,15.9982604980469,0.483134061098099,0.428021252155304,2.21453285217285,142.09299659729,0.624890267848969,0.453245371580124,0.205387279391289,3.32151055335999,12.9089260101318,44.48,12.494553565979,-0.0237864553928375,-0.00238554505631328,0.0508290342986584,1.65096366405487,6.6258978843689,0.210300281643867,-0.790499985218048,50.4401588439941,0.0,0.25,44.4799995422363,0.0,0.140379920601845,0.0,0.859620094299316,1.44064462184906
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0577350258827209,-0.417763918638229,15.9987001419067,0.0,0.115470051765442,3.0,84.0299978256226,1.98274564743042,0.0258198883384466,0.0,1.05021548271179,8.32340717315674,60.69,5.99627590179443,-0.142636716365814,0.0,0.0855411812663078,0.0,3.33320450782776,0.129099443554878,-1.40810000896454,195.067825317383,0.0,0.0,60.689998626709,0.908560276031494,0.595755875110626,0.0,0.404244095087051,0.421498209238052
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,1.48893344402313,-0.178486093878746,34.9693794250488,0.984832167625427,0.582054376602173,2.47933888435364,179.584995269775,7.75232648849487,0.747986555099487,0.444089740514755,1.94723880290985,20.7127532958984,0.0,15.9517374038696,-0.00412112940102816,-0.000300812884233892,0.0304539054632187,1.65096366405487,7.83004570007324,0.355648905038834,2.78430008888245,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.166836977005
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,1.64274454116821,-0.28320986032486,31.9733581542969,1.30242133140564,1.64162218570709,1.70414197444916,152.203001022339,2.56672430038452,1.45725953578949,0.48155152797699,1.62376713752747,21.9754829406738,65.07,15.0064668655396,0.204911604523659,-0.139732643961906,0.0305160600692034,0.0,7.25813055038452,0.717130899429321,1.60210001468658,7.39256000518799,0.0,0.0,,0.0,0.0208922326564789,0.0,0.979107797145844,2.96736240386963
+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%2C1-2H3,3.37387704849243,-0.310364037752151,19.0006103515625,2.0341055393219,1.62817847728729,8.56123638153076,428.28498840332,10.9514665603638,2.15611481666565,1.02680778503418,3.36082434654236,39.4619522094727,68.55,38.6543998718262,0.110706396400928,0.0960428789258003,0.0332052037119865,10.4581613540649,18.1510906219482,0.953950762748718,3.3092999458313,131.964645385742,0.0,0.400594353675842,68.5500030517578,0.0,0.170875743031502,1.0,0.82912427186966,4.87599515914917
+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%29,3.17376780509949,-0.335408717393875,34.9688529968262,1.91517984867096,1.20494639873505,5.23497915267944,307.67499256134,1.60731685161591,1.55750012397766,1.04157376289368,4.46825170516968,32.2071990966797,35.83,28.1147556304932,0.16498389840126,-0.0706994757056236,0.0386312380433083,2.63399767875671,13.7845706939697,0.646476864814758,1.26779997348785,66.859245300293,0.0,0.0,35.8300018310547,0.0,0.104489728808403,0.0,0.895510256290436,4.52580499649048
+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%2C1-3H3,3.5653920173645,-0.310693174600601,34.9688529968262,2.39987826347351,3.09238886833191,5.43751811981201,400.697988510132,26.6266326904297,3.23703503608704,1.27447426319122,3.67955541610718,42.767822265625,26.3,35.6933670043945,0.0362757034599781,0.0457729212939739,0.0271681901067495,8.04298305511475,17.1422424316406,1.81872248649597,5.16009998321533,32.0994911193848,0.0,0.0,26.2999992370605,0.0,0.04640032351017,1.0,0.95359969139099,5.83561897277832
+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%29,1.75336956977844,-0.327644616365433,34.9698524475098,1.15106785297394,1.02386450767517,2.24000000953674,237.020994186401,2.23981165885925,1.37711954116821,0.612984657287598,3.31156182289124,32.3344345092773,53.02,20.9000301361084,-0.00148902332875878,-0.165257200598717,0.0496852286159992,7.03056669235229,8.87986373901367,0.600024223327637,1.49660003185272,133.63981628418,0.0,0.0,50.189998626709,0.5,0.29206794500351,1.0,0.70793205499649,2.50419282913208
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,2.40399289131165,-0.312516391277313,34.9710578918457,1.7229015827179,2.77381730079651,3.49519896507263,313.48499584198,9.41078281402588,2.73961186408997,0.954301357269287,2.48565912246704,53.2398338317871,69.59,36.0421905517578,0.310848027467728,-0.241101905703545,0.0264722239226103,3.30192732810974,12.3475112915039,1.4627867937088,3.06769990921021,32.5844345092773,1.0,1.5,69.5899963378906,0.0,0.0679757595062256,0.0,0.932024240493774,5.08245897293091
+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%2C1-3H3,3.18651390075684,-0.24310927093029,34.969856262207,2.41595697402954,2.97250461578369,4.79500532150269,334.159996032715,12.6921186447144,3.92145895957947,1.37274444103241,3.98712563514709,50.4519729614258,74.3,37.1067924499512,0.250029951334,0.0220525972545147,0.0227053333073854,0.333333343267441,13.2579307556152,2.69251680374146,3.56259989738464,2.47773480415344,0.0,0.0,74.3000030517578,0.5,0.00443796906620264,2.0,0.995562016963959,4.49834871292114
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,1.26120591163635,-0.207649797201157,12.1501417160034,0.829344630241394,0.38490018248558,2.25,144.131996154785,5.83512353897095,0.5,0.320750147104263,2.21360206604004,12.0,0.0,13.0,0.0,0.0,0.0351202450692654,1.0,6.77350282669067,0.16666667163372,2.41560006141663,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.88091146945953
+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,3.12286019325256,-0.218712121248245,34.9720077514648,2.29146075248718,2.61526226997375,3.19113564491272,350.008993148804,8.77818393707275,3.14166283607483,1.36948323249817,2.27734732627869,57.5277061462402,42.52,36.2593193054199,-0.0105730900540948,-0.0523757971823215,0.0300766099244356,4.86291837692261,12.6832818984985,1.2711638212204,2.96280002593994,85.859977722168,0.0,0.0,42.5200004577637,0.5,0.133498951792717,2.0,0.866501033306122,4.74743032455444
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.309359222650528,-0.319627285003662,14.1031160354614,0.0441941730678082,0.0754441767930984,0.979591846466064,80.0499992370605,0.782163381576538,0.0662912577390671,0.0,1.19247436523438,7.43995237350464,68.32,7.19091415405273,0.0580769814550877,-0.0119623141363263,0.09063059091568,0.0,3.20710682868958,0.0625,-0.884400010108948,85.9421920776367,0.0,0.0,59.939998626709,0.0,0.269797414541245,0.0,0.730202555656433,0.566941738128662
+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%2C1-4H3,2.85160541534424,-0.317828595638275,15.9969310760498,1.75979053974152,1.55912888050079,5.25,302.223992347717,5.58187866210938,2.27691268920898,0.862528026103973,4.99895095825195,26.6833953857422,46.61,26.8269233703613,0.0442177765071392,0.105088397860527,0.0355251990258694,7.93769073486328,14.5752172470093,0.768739402294159,2.36260008811951,57.9048461914062,0.0,0.0,46.6100006103516,0.200000002980232,0.0929994583129883,2.0,0.907000541687012,4.0768575668335
+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%2C1-5H3,3.3371479511261,-0.261359572410583,31.9720726013184,2.27676701545715,1.69068372249603,4.48753452301025,282.26299571991,6.57358312606812,3.02158188819885,1.34954237937927,3.2822163105011,28.9821853637695,61.21,27.0011444091797,0.348924964666367,-0.321390956640244,0.0340720862150192,2.38110160827637,14.1458425521851,1.81046080589294,2.56389999389648,37.8487319946289,0.0,0.0,,0.0,0.0596974901854992,1.0,0.94030249118805,3.91461849212646
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,1.50707244873047,-0.319395214319229,34.9688529968262,0.703836143016815,1.36288523674011,5.26748991012573,280.538994789124,1.01143252849579,1.47910904884338,0.260260671377182,2.35819816589355,35.5955009460449,74.88,30.5196666717529,0.554194211959839,-0.275440156459808,0.0429828725755215,2.38110160827637,12.2077178955078,0.583911240100861,1.00569999217987,153.780212402344,1.0,1.5,74.879997253418,0.16666667163372,0.259152859449387,2.0,0.740847170352936,3.01976370811462
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.908044517040253,-0.275286048650742,16.0169982910156,0.545857548713684,0.642356038093567,2.72108840942383,176.086996078491,0.301181435585022,0.643627762794495,0.23871710896492,2.3988471031189,16.8178520202637,91.64,15.5462341308594,-0.00726375402882695,-0.00685753207653761,0.0192850716412067,1.65096366405487,6.75947093963623,0.357958495616913,0.548799991607666,0.0,,0.0,68.2799987792969,1.44224953651428,0.0,,1.0,1.60023438930511
+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%2C2H3,2.11012005805969,-0.349143147468567,34.9698524475098,1.15123641490936,1.50785207748413,2.65927982330322,277.041993141174,5.51592206954956,2.03949403762817,0.687051653862,1.92437660694122,36.1089019775391,46.61,24.7303981781006,0.205278247594833,-0.179456248879433,0.0273481886833906,3.78929138183594,10.9562530517578,1.01448941230774,2.34859991073608,94.4335021972656,0.0,0.0,,0.25,0.178398668766022,2.0,0.821601331233978,3.0411159992218
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,1.05902874469757,-0.346024066209793,15.9992876052856,0.636608183383942,0.529799103736877,2.99432897567749,184.105995178223,1.07039713859558,0.661310255527496,0.255171269178391,3.70887160301208,17.0978755950928,52.6,15.9925518035889,0.231138527393341,-0.0625985562801361,0.0363355875015259,3.96540641784668,7.9423942565918,0.227670907974243,1.03460001945496,91.808853149414,0.0,0.200000002980232,52.5999984741211,0.200000002980232,0.203712642192841,2.0,0.796287357807159,1.73768270015717
+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%2C1-4H3,3.65830731391907,-0.298735082149506,15.9979362487793,2.60080742835999,2.71335363388062,3.48559665679932,306.211992263794,0.953161716461182,3.20906567573547,1.26147377490997,3.64738488197327,27.4578647613525,63.68,28.1590156555176,0.391086637973785,-0.524561107158661,0.0285178516060114,8.0873851776123,14.8477916717529,1.77415037155151,0.97630000114441,102.127822875977,0.0,0.0,,0.57235711812973,0.158167704939842,3.0,0.841832280158997,5.32120132446289
+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%2C1-2H3,1.61302578449249,-0.312769204378128,15.9979305267334,0.969862282276154,0.505391359329224,6.54934597015381,256.171993255615,0.0384944416582584,0.659422278404236,0.51934140920639,6.93076992034912,23.0978755950928,52.6,21.9925518035889,0.193818584084511,-0.032525472342968,0.0306770578026772,3.96540641784668,12.1850347518921,0.227670907974243,-0.196199998259544,78.7878570556641,,0.200000002980232,52.5999984741211,0.200000002980232,0.116809248924255,,0.883190751075745,2.82898664474487
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.837939083576202,-0.209916934370995,12.1500968933105,0.478822350502014,0.636894524097443,2.0,108.098997116089,3.17089247703552,0.51089733839035,0.165337100625038,1.4293966293335,9.0,0.0,9.0,-0.000321628234814852,-7.63912903494202e-05,0.0305588394403458,1.0,5.96410179138184,0.38490018248558,1.78069996833801,0.0,,0.0,0.0,0.0,0.0,,1.0,1.46623921394348
+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%2C1-2H3,8.16128063201904,-0.349189281463623,34.9688529968262,5.38505029678345,4.62140369415283,4.15879011154175,376.71799659729,10.2784357070923,8.11710739135742,3.0725269317627,4.57036161422729,52.0765380859375,123.04,46.0888442993164,0.348392695188522,-0.323000848293304,0.0345209501683712,5.67623996734619,16.0133018493652,2.71467137336731,3.20600008964539,87.4682998657227,1.0,0.5,,0.25,0.127619847655296,2.0,0.872380137443542,9.11801624298096
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.72171533107758,-0.356198877096176,34.9729766845703,0.860857665538788,2.30384564399719,1.5625,265.329993247986,7.20278263092041,2.87501883506775,0.383553832769394,2.64124965667725,51.3382377624512,20.23,22.0907783508301,-0.111216224730015,-0.0553342513740063,0.0293107107281685,9.1254653930664,9.11668109893799,0.764585077762604,2.68379998207092,57.0122413635254,,0.0,20.2299995422363,0.0,0.149460092186928,,0.850539922714233,3.44343066215515
+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%2C1H3,3.18412828445435,-0.266990154981613,34.9688529968262,2.14270162582397,0.696404218673706,8.04432106018066,355.740993499756,1.20450627803802,0.91174066066742,1.32538497447968,4.2497730255127,41.1094207763672,77.38,32.9799423217773,0.0709676966071129,-0.0253239423036575,0.0300332959741354,4.30178546905518,15.9834108352661,0.446607679128647,1.0974999666214,34.3226852416992,0.0,0.0,,0.0,0.046580333262682,1.0,0.95341968536377,4.68397998809814
+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%2C1-3H3,2.33170771598816,-0.332817196846008,15.9959239959717,1.35410368442535,1.15595817565918,4.02337455749512,250.191993713379,1.72055685520172,1.55945336818695,0.606803238391876,3.06940412521362,21.9089260101318,29.54,22.4948310852051,-0.0768917500972748,0.173260554671288,0.0300745666027069,4.50879764556885,12.2967262268066,0.496786832809448,1.31169998645782,31.5481510162354,0.0,0.0,29.5400009155273,0.0,0.0545331835746765,1.0,0.945466816425323,3.47625875473022
+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%2C1-2H3,3.0910267829895,-0.378121942281723,34.9688529968262,2.1231734752655,1.4532151222229,5.75778532028198,365.686990737915,1.46434199810028,1.782719373703,1.13411295413971,4.85926198959351,38.1706161499023,48.0,33.7749366760254,-0.0707837417721748,0.278423577547073,0.0412651039659977,6.64349460601807,16.1613292694092,0.710176825523376,1.21010005474091,86.8891677856445,0.0,0.434126824140549,,0.0,0.118495516479015,1.0,0.881504476070404,4.69231748580933
+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%2C1-4H3,2.44951915740967,-0.382300406694412,34.9693794250488,1.62706816196442,1.34450352191925,4.23140478134155,261.622993469238,1.91185927391052,2.09784436225891,0.77486264705658,3.32120227813721,28.6216793060303,29.54,22.446569442749,-0.0808344781398773,0.173467963933945,0.0287584885954857,4.88359355926514,12.8283252716064,0.613974988460541,1.38269996643066,43.117000579834,0.0,0.0,29.5400009155273,0.0,0.0751265808939934,1.0,0.924873411655426,3.4034059047699
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,1.05312252044678,-0.287688881158829,78.91943359375,0.728197395801544,5.41833448410034,4.15224933624268,373.727994918823,8.26735019683838,3.47051763534546,0.27329483628273,3.19965934753418,123.689979553223,54.57,37.9461097717285,0.540416538715363,-0.281187504529953,0.024894542992115,0.0,11.5772085189819,3.33353495597839,2.87529993057251,77.3136215209961,1.0,1.5,54.5699996948242,0.0,0.163984954357147,1.0,0.836015045642853,4.15257549285889
+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%2C1-2H3,3.31092739105225,-0.307072520256042,34.969856262207,2.31452298164368,2.49684023857117,5.82579278945923,416.149989128113,11.2004013061523,2.70376133918762,1.10724103450775,3.94341039657593,48.6109466552734,59.32,37.3119049072266,-0.061634935438633,0.16561795771122,0.0255744997411966,9.42908191680908,17.2459125518799,1.84618031978607,3.34669995307922,161.841247558594,0.0,0.200000002980232,59.3199996948242,0.0,0.222801670432091,1.0,0.777198314666748,5.13575649261475
+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%29,2.39520812034607,-0.335412532091141,34.969856262207,1.28845059871674,1.27205157279968,4.05000019073486,317.066992759705,1.24970042705536,1.86974239349365,0.822535634040833,2.73152327537537,39.8288803100586,73.21,28.2292327880859,0.399855703115463,-0.441376090049744,0.0355296544730663,6.05824279785156,12.8896455764771,0.995753526687622,1.11790001392365,140.392181396484,0.0,0.0,,0.696238338947296,0.234594851732254,2.0,0.765405118465424,3.12200856208801
+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%2C1-5H3,3.38412761688232,-0.309417396783829,31.9720726013184,1.54264938831329,1.90711963176727,5.47919130325317,283.183997154236,4.06869220733643,2.66581845283508,0.986797273159027,6.26511764526367,33.8215484619141,95.37,33.8517189025879,0.413914769887924,-0.362432897090912,0.0301741566509008,2.94168281555176,13.7544717788696,1.44108521938324,2.0171000957489,42.2350158691406,1.0,1.5,95.370002746582,0.0,0.066736564040184,0.0,0.933263421058655,4.55974721908569
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,5.65989065170288,-0.34125080704689,31.9730739593506,3.38220000267029,5.49251508712769,3.96000003814697,231.217000007629,4.59888029098511,7.34266519546509,1.82041966915131,4.27442836761475,32.6803894042969,76.43,31.7858638763428,0.0125428251922131,-0.0109102427959442,0.0263238102197647,0.0,11.0003433227539,3.39741611480713,2.14450001716614,8.34430694580078,1.0,0.0,76.4300003051758,0.0,0.0168287996202707,0.0,0.983171224594116,8.20757389068604
+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%29,2.21097350120544,-0.366386115550995,31.9720726013184,1.46519470214844,0.94354808330536,3.49519896507263,222.203996658325,0.153507232666016,1.20997631549835,0.568450570106506,,24.036678314209,67.12,21.6682167053223,-0.0672471523284912,0.0325915552675724,,3.14734530448914,9.82838535308838,0.379690766334534,0.391799986362457,,0.0,0.0,,0.0,,0.0,,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%29,3.94646501541138,-0.35058930516243,18.9984073638916,2.84948754310608,2.15444278717041,3.80580282211304,337.224991798401,0.360480159521103,2.86790466308594,1.86750531196594,3.64976978302002,30.9054145812988,69.81,32.0737266540527,-0.129058614373207,-0.146106049418449,0.0359933637082577,10.7566661834717,14.9495706558228,0.95981878042221,-0.600399971008301,160.997680664062,0.0,0.0,,0.94494080543518,0.244052171707153,2.0,0.755947828292847,5.49305438995361
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,3.16491675376892,-0.276660978794098,14.0040864944458,2.56391787528992,1.10406935214996,1.64828300476074,172.14599609375,0.987638413906097,1.87841093540192,1.51187324523926,2.68491578102112,14.7199764251709,6.48,16.9971122741699,-0.0609587766230106,0.0812335163354874,0.0325787626206875,1.0,8.96549510955811,0.381720691919327,-0.993799984455109,6.33227252960205,0.0,0.0,,0.0,0.0150877712294459,0.0,0.98491221666336,3.91961240768433
+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%2C1-2H3,2.61257028579712,-0.371004849672318,78.9193344116211,1.94318199157715,1.93664383888245,4.30839014053345,411.991991996765,6.43586158752441,2.17081260681152,1.28193199634552,5.2185173034668,110.83959197998,46.53,35.6337203979492,-0.100788466632366,0.129028648138046,0.0312587954103947,3.91424512863159,15.3877849578857,1.32889437675476,2.53690004348755,62.5180549621582,0.0,0.0,46.5299987792969,0.333333343267441,0.104153119027615,1.0,0.895846903324127,4.21947526931763
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.75281822681427,-0.319486886262894,30.973762512207,0.340150713920593,0.552688717842102,5.48096895217896,211.044996261597,0.221746817231178,0.579788684844971,0.0879847630858421,3.15089654922485,24.2972278594971,80.87,24.7335586547852,0.666885256767273,-0.412969946861267,0.0418975688517094,0.5,8.69799613952637,0.348629206418991,0.470899999141693,115.028663635254,1.0,1.85314404964447,80.870002746582,0.16666667163372,0.236358627676964,2.0,0.763641357421875,1.57733941078186
+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%29,2.08023023605347,-0.36618372797966,15.995924949646,1.3459450006485,0.109956599771976,19.0588226318359,254.183994293213,11.6110563278198,0.0777510553598404,0.863338470458984,5.19540977478027,22.6289024353027,88.2,20.6610164642334,0.106714904308319,-0.029239559546113,0.0386317558586597,0.0666666701436043,12.8791284561157,0.155502110719681,-3.40750002861023,122.355323791504,0.0,0.0,88.1999969482422,0.0,0.194170534610748,1.0,0.805829465389252,3.191890001297
+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%2C2-6H3,3.07025861740112,-0.307410597801208,15.9969291687012,1.94815766811371,2.77576041221619,3.75308632850647,276.205992698669,14.1676959991455,3.13606452941895,0.93906831741333,3.01129055023193,24.3234062194824,43.37,24.3283672332764,0.0566780343651772,-0.150567620992661,0.033118512481451,9.35554885864258,14.025710105896,1.81525766849518,3.76399993896484,73.170051574707,0.0,0.0,43.3699989318848,0.16666667163372,0.103733599185944,2.0,0.896266400814056,4.71444368362427
+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%2C1-2H3,2.00204133987427,-0.332377970218658,19.0012607574463,1.24787724018097,0.878164649009705,8.09951305389404,363.205989837646,0.135497614741325,0.883155941963196,0.628140270709991,3.19711494445801,34.963996887207,57.65,32.4023704528809,0.0494445040822029,0.0263792183250189,0.0404561683535576,3.43569183349609,14.9542226791382,0.572224676609039,0.368099987506866,98.6631698608398,0.0,0.608220219612122,57.6500015258789,0.0,0.122374184429646,1.0,0.877625823020935,3.49682211875916
+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%29,2.69532346725464,-0.36176261305809,34.9688529968262,1.61581027507782,1.43145215511322,6.77953815460205,399.706993103027,0.654480993747711,1.94524192810059,0.833499372005463,4.59300136566162,46.9272727966309,148.45,42.0036354064941,0.595542311668396,-0.673881828784943,0.041629571467638,5.50270652770996,15.4249572753906,0.854319393634796,0.809000015258789,148.774444580078,0.0,0.090909093618393,,1.42381393909454,0.197725430130959,3.0,0.802274584770203,3.94491815567017
+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%29,2.70116305351257,-0.381221890449524,31.9720726013184,1.64937102794647,1.44807934761047,6.26086950302124,366.249994277954,0.0668739601969719,1.95552241802216,0.816033720970154,4.25367593765259,38.5745086669922,164.57,39.3842658996582,0.756403386592865,-0.682878851890564,0.0430388934910297,5.50270652770996,14.7140941619873,0.838079810142517,-0.258599996566772,136.120178222656,0.0,0.090909093618393,,1.42381393909454,0.190690025687218,3.0,0.809309959411621,3.98130059242249
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.58639764785767,-0.328825294971466,14.0040864944458,1.0926661491394,0.559204041957855,2.53439998626709,172.14599609375,0.125245213508606,0.819384932518005,0.547699630260468,3.13477611541748,14.7199764251709,39.67,15.498556137085,-0.0379227101802826,0.033585824072361,0.0461092814803123,2.38110160827637,8.03301525115967,0.227670907974243,0.353899985551834,27.1256885528564,0.0,0.0,38.0499992370605,0.0,0.0586330220103264,0.0,0.941366970539093,2.24942445755005
+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%2C1H3,3.27712106704712,-0.304261177778244,19.0004138946533,2.46219682693481,1.70571434497833,4.41145849227905,315.20899105072,8.43089294433594,2.31763672828674,1.35810506343842,4.48029518127441,29.640588760376,22.0,28.5760021209717,-0.0114829326048493,-0.0509561449289322,0.0299849081784487,6.63197565078735,13.2544221878052,0.905696094036102,2.90359997749329,31.4976234436035,0.0,0.0,,0.0,0.0560145564377308,1.0,0.94398546218872,4.49364709854126
+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%2C1H3,2.08590865135193,,,1.3685896396637,1.14801645278931,5.49702548980713,350.614990234375,1.08201599121094,1.30554282665253,0.679407715797424,4.01931381225586,39.6767501831055,64.28,31.2985782623291,-0.046412356197834,0.0102788805961609,0.0242159310728312,4.7000994682312,13.0192022323608,0.66884708404541,1.04019999504089,13.8122491836548,0.0,0.25,52.5999984741211,0.5,0.0197222158312798,2.0,0.98027777671814,3.21019530296326
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,1.20427596569061,-0.329835563898087,34.9710578918457,0.772702872753143,1.00232315063477,3.59183669090271,252.439993858337,2.58212757110596,0.980071365833282,0.340672612190247,1.85399150848389,39.8216552734375,62.25,21.5159511566162,-0.126059740781784,0.185315892100334,0.0437408275902271,3.87917613983154,8.89706134796143,0.564293265342712,1.60689997673035,147.682418823242,0.0,0.0,,0.5,0.338276088237762,1.0,0.661723911762238,2.13063788414001
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.822777032852173,-0.393215447664261,16.0007839202881,0.387654721736908,0.61109459400177,1.85950410366058,168.059995651245,3.09513640403748,0.649395048618317,0.139851212501526,1.58824217319489,16.6468143463135,107.22,14.3246440887451,-0.218943372368813,0.0723711773753166,0.0815325155854225,6.08364343643188,5.96715831756592,0.335568726062775,-1.75929999351501,276.626251220703,0.0,0.0,,2.35033822059631,0.755041122436523,1.0,0.244958862662315,1.4760023355484
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.691772222518921,-0.331026911735535,16.0060253143311,0.355156183242798,0.373803436756134,1.99111115932465,130.081996917725,0.0523036904633045,0.38775846362114,0.104194834828377,2.58277869224548,11.9089260101318,66.15,10.8303689956665,0.0243179220706224,-0.0614637583494186,0.0605681352317333,2.38110160827637,5.24221324920654,0.20114566385746,-0.228699997067451,115.653930664062,0.0,0.0,63.3199996948242,0.5,0.340888977050781,1.0,0.659111022949219,1.19119846820831
+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%2C1H3,2.42873668670654,,,1.75879836082458,1.214390873909,5.25,331.164991378784,1.01949405670166,1.68843078613281,1.10155487060547,3.84404993057251,32.6839714050293,94.88,29.7901458740234,0.0224138014018536,0.0936954021453857,0.029000885784626,4.13085174560547,12.8761119842529,0.792937934398651,1.00969994068146,17.4540023803711,0.0,0.0,71.5199966430664,1.44224953651428,0.0272861383855343,4.0,0.972713887691498,3.48698663711548
+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%29,1.11214649677277,-0.329860895872116,34.970157623291,0.595783889293671,1.02563977241516,3.22560000419617,249.991993904114,0.0960380136966705,1.10239863395691,0.308638602495193,1.75999104976654,34.9709358215332,88.27,21.312183380127,-0.140970304608345,0.109528243541718,0.0494097322225571,6.53404712677002,8.64113235473633,0.508093118667603,0.309899985790253,147.238662719727,0.0,0.0,,0.5,0.32536393404007,1.0,0.67463606595993,2.09870171546936
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.588768482208252,-0.302465289831161,34.9688529968262,0.440440118312836,0.329329013824463,1.79999995231628,121.525997161865,0.33108514547348,0.259733587503433,0.095069095492363,1.85316288471222,16.0727424621582,26.02,10.1179227828979,-0.00201437715440989,-0.0010634494246915,0.0468066595494747,0.333333343267441,5.0206446647644,0.285207271575928,0.575399994850159,21.2941074371338,,0.0,26.0200004577637,0.0,0.0608033835887909,,0.939196586608887,1.12198138237
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,-0.104324869811535,126.907501220703,0.0,16.2994041442871,3.0,531.637996673584,11.2600517272949,0.0,0.0,1.43323695659637,448.554656982422,0.0,43.2636795043945,-0.00715739000588655,0.00477159349247813,0.00103441555984318,1.0,11.1418514251709,3.21428561210632,3.35560011863708,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,6.42857122421265
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,1.56783843040466,-0.349864095449448,15.9969234466553,0.912188827991486,1.10687875747681,2.24000000953674,192.128994941711,1.72344386577606,1.29663181304932,0.44832056760788,1.66239440441132,17.3234062194824,38.83,17.6604595184326,-0.0797488838434219,0.128975421190262,0.0314394719898701,1.65096366405487,8.89595317840576,0.613547742366791,1.3128000497818,68.5417785644531,0.0,0.333333343267441,,0.0,0.14320033788681,1.0,0.85679966211319,2.53556561470032
+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%2C1-3H3,5.48943710327148,,,4.17581415176392,4.17410087585449,3.37035131454468,420.247989654541,11.5294198989868,6.37066555023193,2.8578634262085,2.94338393211365,38.9157295227051,182.82,38.321475982666,-0.084120087325573,-0.253435164690018,0.0621454194188118,25.2554893493652,17.6565856933594,1.87493407726288,-3.39549994468689,289.65576171875,0.0,0.0,181.619995117188,5.04098844528198,0.416910529136658,3.0,0.583089470863342,7.00558853149414
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.370425850152969,-0.342293620109558,30.9745693206787,0.0,0.079056940972805,5.33333349227905,102.992999076843,0.0602702498435974,0.079056940972805,0.0,,13.9738206863403,80.67,12.6378469467163,0.191814437508583,-0.0394734553992748,,0.0,4.47081708908081,0.111803397536278,0.24549999833107,,0.0,0.0,70.0,0.5,,1.0,,0.803438544273376
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,1.6610734462738,-0.267496883869171,31.9720706939697,1.05626559257507,0.577858865261078,5.32544374465942,170.171998023987,0.141902893781662,0.871702790260315,0.499101728200912,4.47089576721191,19.2622108459473,45.61,15.1702184677124,0.14406281709671,-0.0693128257989883,0.0245602037757635,0.0,9.11574077606201,0.223606795072556,0.376700013875961,27.1913509368896,0.0,0.0,45.6100006103516,0.0,0.0579503290355206,1.0,0.94204968214035,2.30688452720642
+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%2C1-4H3,2.42342233657837,,,1.3601850271225,1.78220582008362,4.9886622428894,319.153991699219,1.2600063085556,2.66484522819519,0.729861319065094,2.5638382434845,31.6839733123779,94.88,27.7901458740234,0.00787213258445263,0.0899641513824463,0.0156639758497477,6.35979080200195,12.9179286956787,1.06794381141663,1.12249994277954,0.188691914081573,0.0,0.0,71.5199966430664,1.44224953651428,0.000362628896255046,4.0,0.999637365341187,3.16128253936768
+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,2.88878059387207,-0.144389227032661,34.9729804992676,1.95020616054535,2.37673115730286,3.98615908622742,345.418991088867,23.1062870025635,3.64608716964722,1.02205514907837,2.25025057792664,57.5637664794922,0.0,29.7586860656738,-0.0154476864263415,0.012772997841239,0.0244131200015545,3.34162521362305,13.3656196594238,2.48497605323792,4.80690002441406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.8926100730896
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,2.48804807662964,-0.273743838071823,31.9748306274414,1.39613258838654,1.65964698791504,2.20415234565735,228.187996864319,0.574715614318848,2.54656839370728,0.823575437068939,1.99728953838348,25.1711368560791,74.86,27.1703758239746,0.276938706636429,-0.261385858058929,0.0321428962051868,3.14734530448914,9.42581939697266,0.855325043201447,-0.758099973201752,34.2052917480469,0.0,0.0,,0.94494080543518,0.0813449993729591,3.0,0.918654978275299,3.21429538726807
+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%2C1-4H3,3.09532594680786,-0.311301827430725,15.9969320297241,2.11736416816711,2.22246408462524,5.51770114898682,324.249991416931,13.5335693359375,2.40153884887695,0.959482610225677,4.7995433807373,28.3234062194824,35.53,29.6604595184326,0.0654188469052315,-0.0492792539298534,0.0297061260789633,5.31624794006348,15.8600549697876,1.68096351623535,3.67880010604858,64.356071472168,0.0,0.200000002980232,35.5299987792969,0.0,0.0833885744214058,1.0,0.916611433029175,4.76929140090942
+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%29,1.29321253299713,-0.32576185464859,15.995922088623,0.795491576194763,0.483388423919678,2.53439998626709,182.11799621582,0.992016017436981,0.637202382087708,0.39181986451149,1.34998190402985,16.6289024353027,70.5,16.99338722229,0.360863924026489,-0.295625060796738,0.0545856356620789,2.67269611358643,7.6894268989563,0.249712124466896,0.995999991893768,83.9098052978516,0.0,0.0,,0.0,0.198564171791077,0.0,0.801435828208923,1.9336199760437
+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%29,2.6632125377655,-0.352498441934586,34.9693794250488,1.45293772220612,1.56691825389862,5.5,345.682994842529,0.0867302492260933,2.12365484237671,0.72405070066452,3.34950041770935,41.7383232116699,138.27,37.339729309082,0.618896842002869,-0.718420326709747,0.0427879057824612,4.09288930892944,13.5314903259277,0.887907803058624,0.29449999332428,91.6768035888672,0.0,0.0,,0.94494080543518,0.149336472153664,2.0,0.850663542747498,3.91054916381836
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.875606000423431,-0.360452473163605,15.996922492981,0.562857329845428,0.327908039093018,3.70370364189148,168.106995582581,0.107912249863148,0.329024136066437,0.239338234066963,1.61715412139893,15.3234071731567,46.53,14.3283681869507,0.0776524692773819,-0.00718582887202501,0.0379913561046124,1.31037068367004,7.48732471466064,0.199535593390465,0.328500002622604,117.917961120605,0.0,0.0,46.5299987792969,0.16666667163372,0.286261171102524,1.0,0.713738799095154,1.54028749465942
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,-0.168993905186653,34.9710578918457,0.0,0.0,,137.36799621582,10.8754844665527,0.0,0.0,0.827635288238525,29.6403045654297,0.0,10.4369974136353,0.0624099485576153,0.0,0.0851539671421051,0.0,4.27964496612549,1.4578629732132,3.29780006408691,75.0364837646484,0.0,0.0,0.0,0.0,0.204216197133064,0.0,0.795783817768097,0.0
+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%29,0.967251718044281,-0.335421353578568,19.0012550354004,0.630167424678802,0.73736035823822,4.42361116409302,221.116993904114,3.95691657066345,0.559092283248901,0.270296722650528,2.13113403320312,22.0005779266357,35.83,18.9083728790283,0.24727563560009,-0.0835680961608887,0.0367726869881153,1.19055080413818,8.7849349975586,0.560337424278259,1.98919999599457,65.5321884155273,0.0,0.0,35.8300018310547,0.0,0.150471210479736,0.0,0.849528789520264,1.80258059501648
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,3.89250564575195,-0.310874938964844,31.9730739593506,2.96262621879578,1.8405876159668,6.12244892120361,223.194000244141,0.846768021583557,2.75828766822815,1.43813097476959,2.64728283882141,32.4548568725586,86.71,32.3120613098145,0.2088283598423,-0.118126168847084,0.0234071705490351,0.0,10.4726762771606,1.09599328041077,0.920199990272522,39.4179306030273,1.0,0.0,86.7099990844727,0.0,0.0773926302790642,1.0,0.922607362270355,5.16705656051636
+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,2.42321848869324,-0.314658999443054,18.9994087219238,1.42742276191711,1.15677285194397,2.40000009536743,242.139993667603,1.51905620098114,1.69709599018097,0.812174081802368,2.83655643463135,23.2730026245117,58.04,22.9904937744141,0.274719446897507,-0.10408503562212,0.0542008429765701,5.67623996734619,9.32060432434082,0.55030745267868,1.23249995708466,130.115341186523,0.0,0.5,,0.0,0.228173464536667,0.0,0.771826505661011,3.23851728439331
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,1.02398812770844,-0.348336189985275,31.9726791381836,0.354670852422714,1.01645171642303,3.70247936248779,173.08899974823,0.0074304398149252,1.08075726032257,0.0,3.50116086006165,24.4615612030029,94.0,24.2630100250244,0.349547892808914,-0.282145082950592,0.0414673537015915,0.0,7.10682487487793,0.587174296379089,-0.0861999988555908,112.798965454102,1.0,0.0,94.0,0.25,0.244554981589317,1.0,0.755445003509521,2.13226652145386
+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%29,2.01516962051392,-0.35851177573204,34.9688529968262,1.30798602104187,1.24337410926819,5.25,354.602990150452,0.972590446472168,1.37565720081329,0.613401293754578,2.54306387901306,40.4512176513672,95.18,31.2985782623291,0.0776693597435951,0.0330509319901466,0.0415101982653141,6.48384094238281,12.2593088150024,0.727733850479126,-0.986199975013733,151.874984741211,0.0,0.0,80.6699981689453,1.62865054607391,0.224422037601471,3.0,0.775577962398529,3.17750811576843
+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%29,1.42868208885193,-0.325481712818146,15.995922088623,0.969816863536835,0.570337891578674,2.76543211936951,190.136995315552,3.01439046859741,0.765579283237457,0.464180260896683,2.96409726142883,16.9089260101318,41.82,17.3286457061768,0.199997544288635,-0.0879223123192787,0.0428197979927063,3.14734530448914,8.3441276550293,0.255252510309219,1.73619997501373,85.4902267456055,,0.0,41.8199996948242,0.0,0.189323753118515,0.0,0.810676217079163,2.14216327667236
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.560145676136017,-0.199085682630539,34.9688529968262,0.31843826174736,0.218217894434929,1.5,107.518997192383,3.14033842086792,0.188982233405113,0.0727392956614494,2.0351574420929,14.7127532958984,0.0,8.95173740386963,-0.0041178073734045,-0.000310150673612952,0.0308095030486584,0.0,4.5206446647644,0.188982233405113,1.77209997177124,0.0,,0.0,0.0,0.0,0.0,,1.0,0.985086858272552
+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%29,8.7630443572998,-0.392544031143188,15.9969329833984,7.03657674789429,6.48212814331055,3.33615493774414,336.260991096497,0.762129008769989,11.4271841049194,5.27171230316162,4.0574803352356,29.3234062194824,60.36,30.9962768554688,-0.0112868472933769,-0.00525162275880575,0.0362597666680813,7.27739477157593,17.6223011016846,2.44885730743408,0.873000025749207,136.23828125,0.0,0.0,57.5299987792969,0.409913837909698,0.21796053647995,1.0,0.78203946352005,10.211859703064
+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%2C1-2H3,2.99605178833008,-0.356752663850784,34.9688529968262,1.93850481510162,1.32937717437744,5.75778532028198,369.678991317749,1.84660923480988,1.67420542240143,1.08461558818817,3.61605167388916,38.8905944824219,65.82,34.6886711120605,0.0666452944278717,0.138980746269226,0.0398527197539806,3.24218940734863,15.9787864685059,0.675431251525879,1.35889995098114,60.9171180725098,0.0,0.669432938098907,,0.0,0.0824018269777298,1.0,0.917598187923431,4.47845315933228
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,1.21872746944427,-0.37572768330574,34.9710578918457,0.538121998310089,2.17930173873901,2.77777767181396,249.372995376587,1.5331392288208,2.579829454422,0.0,3.0763521194458,43.8865509033203,65.57,26.7360820770264,0.00805314723402262,-0.225631818175316,0.0322292670607567,0.0,8.82214546203613,2.16845107078552,1.23819994926453,71.8451080322266,1.0,0.5,65.5699996948242,0.333333343267441,0.178503036499023,1.0,0.821496963500977,2.31156826019287
+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%29,2.01892852783203,-0.335649520158768,15.9969310760498,1.29169356822968,0.781716525554657,4.48753452301025,272.178994178772,0.365541160106659,1.13643515110016,0.744679570198059,3.69942092895508,24.7633590698242,92.23,24.8240356445312,0.566846787929535,-0.520853102207184,0.0490473136305809,4.17979383468628,12.1523876190186,0.34454944729805,0.604600012302399,135.063354492188,0.0,0.0,,0.16666667163372,0.237075746059418,0.0,0.762924253940582,3.08841872215271
+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%2C1H3,2.28157877922058,,,1.5752956867218,1.13761103153229,5.5,342.595991134644,2.4351601600647,1.60648703575134,0.927684962749481,2.85333824157715,39.3967247009277,94.88,29.7418823242188,-0.0224957801401615,0.163731664419174,0.0177497006952763,3.53277564048767,12.7255487442017,0.588813781738281,1.56050002574921,0.0,0.0,0.0,71.5199966430664,1.44224953651428,0.0,4.0,1.0,3.12361669540405
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.982852399349213,-0.302248537540436,14.0030784606934,0.630813658237457,1.01162731647491,1.75,122.105997085571,2.38980674743652,0.882540822029114,0.205973982810974,2.673748254776,10.3599882125854,26.02,10.1661853790283,-0.00169519090559334,0.000671955232974142,0.0379340387880802,3.30192732810974,6.73205089569092,0.516346037387848,1.54589998722076,18.3194122314453,0.0,0.0,26.0200004577637,0.0,0.0507572144269943,0.0,0.949242770671844,1.88237142562866
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,-0.160444676876068,34.9701538085938,0.0,0.0,,120.912996292114,9.06612110137939,0.0,0.0,0.726766169071198,23.4295959472656,0.0,9.06704521179199,0.0760045647621155,0.0,0.106978215277195,0.0,3.52371573448181,0.647939085960388,3.01099991798401,82.206771850586,0.0,0.0,0.0,0.0,0.23177906870842,0.0,0.768220901489258,0.0
+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,2.80778479576111,-0.375481575727463,34.970157623291,1.93493592739105,1.76092565059662,3.44047069549561,319.1059923172,0.790854513645172,2.47250819206238,1.02913534641266,4.58627080917358,38.9199523925781,46.01,28.9003086090088,0.104362353682518,-0.178412735462189,0.0417941547930241,3.5395290851593,12.960280418396,0.821686208248138,0.889299988746643,83.0167083740234,0.0,0.0,,0.0,0.140459015965462,0.0,0.8595409989357,4.08555698394775
+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%2C1-2H3,1.79151511192322,-0.352608799934387,34.9688529968262,1.13378620147705,1.69994032382965,2.6514048576355,225.589994430542,2.97562503814697,1.79290997982025,0.570277631282806,1.89711546897888,25.6216793060303,29.54,20.5017585754395,-0.0664209350943565,-0.0134287076070905,0.0287672020494938,1.31037068367004,10.1212186813354,1.33302557468414,1.72500002384186,37.1898956298828,0.0,0.0,,0.0,0.0819512009620667,1.0,0.918048799037933,3.02722191810608
+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%29,4.78015518188477,-0.35058867931366,18.9984073638916,3.37702131271362,2.77030611038208,2.9512140750885,337.224991798401,1.5946638584137,3.90453624725342,2.20120310783386,3.56307935714722,30.9054145812988,69.81,33.0737266540527,-0.124323338270187,-0.154291987419128,0.0376818627119064,13.5745048522949,14.6900577545166,1.22196161746979,-1.26279997825623,165.345108032227,0.0,0.0,,0.94494080543518,0.265628725290298,2.0,0.734371244907379,6.15674209594727
+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%2C1-2H3,2.5759642124176,-0.228770405054092,14.0040912628174,1.72290027141571,1.39080572128296,2.88000011444092,232.200994491577,6.84973573684692,1.92098355293274,0.924260079860687,3.07403540611267,19.7199764251709,6.48,22.0247287750244,-0.0586581453680992,0.0335275791585445,0.0400941856205463,2.94168281555176,11.3226308822632,0.534113764762878,2.61719989776611,2.44455170631409,0.0,0.0,,0.0,0.0046636899933219,0.0,0.995336294174194,3.7508020401001
+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%2C1H3,1.00013327598572,-0.358670502901077,15.998927116394,0.605089843273163,0.530334234237671,3.5,200.104994773865,0.636325299739838,0.55855268239975,0.284876465797424,1.96751534938812,18.8723449707031,86.99,16.9925518035889,0.0160555709153414,0.0289557874202728,0.0474766492843628,5.08567523956299,8.22705173492432,0.310001134872437,-0.797699987888336,197.705490112305,0.0,0.0,86.9899978637695,1.43247032165527,0.377588272094727,1.0,0.622411727905273,1.74266445636749
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,1.84313929080963,,,1.06243455410004,1.95733618736267,4.07679986953735,253.130997657776,0.918530583381653,1.89544641971588,0.536446928977966,2.69159626960754,32.0105018615723,115.41,31.4600963592529,0.346277505159378,-0.249108284711838,0.0354823060333729,0.333333343267441,10.3642416000366,1.09271574020386,0.958400011062622,32.1917762756348,1.0,1.5,103.730003356934,0.5,0.0634637251496315,2.0,0.936536252498627,4.15885210037231
+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%2C1-2H3,1.97649586200714,-0.33238160610199,34.9688529968262,1.22076666355133,1.1477210521698,6.28231477737427,362.62598991394,5.23906326293945,1.19445610046387,0.569334506988525,2.37599158287048,40.6767501831055,57.65,32.3541069030762,0.020424934104085,0.105499461293221,0.0483569167554379,5.04042720794678,13.8894453048706,0.728827059268951,2.28889989852905,114.174057006836,0.0,0.608220219612122,,0.0,0.151617348194122,1.0,0.848382651805878,3.28975582122803
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,2.35550689697266,-0.316024452447891,34.9720077514648,1.4594361782074,2.17047929763794,2.96296286582947,325.917991638184,6.29708814620972,3.04640102386475,0.593032777309418,1.60435700416565,51.9488906860352,52.6,27.7995014190674,0.249956741929054,-0.36782830953598,0.0317510515451431,14.2036352157593,12.1685667037964,0.775280058383942,2.50939989089966,127.794662475586,0.0,0.142857149243355,52.5999984741211,0.142857149243355,0.2152950912714,2.0,0.78470492362976,3.74773645401001
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.832553684711456,-0.38659006357193,15.9959192276001,0.497930467128754,0.466365814208984,2.5,142.09299659729,0.365178495645523,0.444766581058502,0.210006877779961,1.32825148105621,12.9089260101318,68.1,11.8303689956665,-0.0663744285702705,0.0383387245237827,0.0683491080999374,1.31037068367004,6.06563568115234,0.262047737836838,-0.604300022125244,117.549308776855,0.0,0.0,66.4800033569336,0.16666667163372,0.321605503559113,0.0,0.678394496440887,1.50112199783325
+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%2C10-11H2,1.72765398025513,-0.391415148973465,15.9977884292603,1.16826987266541,0.569417059421539,3.26326751708984,212.162994384766,2.66799545288086,0.771231472492218,0.582435548305511,4.52568101882935,18.5489387512207,21.76,20.3283672332764,-0.0858616009354591,0.0801350101828575,0.0423591323196888,2.70160007476807,9.50421237945557,0.332278817892075,1.63339996337891,44.9396476745605,0.0,0.333333343267441,,0.0,0.0898493602871895,0.0,0.910150647163391,2.63228487968445
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.74143785238266,-0.322605133056641,15.9959201812744,0.479971617460251,0.607304692268372,2.21453285217285,144.088996887207,0.023870250210166,0.487679213285446,0.19537553191185,2.28950643539429,13.2689142227173,71.84,12.439302444458,-0.00794222764670849,-0.027372021228075,0.0353012941777706,1.65096366405487,6.07311105728149,0.33947429060936,-0.154499992728233,18.4961261749268,0.0,0.0,60.1599998474121,0.5,0.0501542687416077,2.0,0.949845731258392,1.47363948822021
+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%2C1-2H3,6.14553833007812,-0.322591662406921,34.9688529968262,3.69557547569275,4.10390710830688,4.26035499572754,352.695997238159,8.20249557495117,5.87103366851807,2.51648759841919,2.95150971412659,50.0765380859375,120.8,44.4209365844727,0.441799938678741,-0.365675359964371,0.0319468416273594,2.80396580696106,14.8586015701294,2.61967253684998,2.86400008201599,98.2484130859375,1.0,0.721124768257141,,0.0,0.155631497502327,1.0,0.844368517398834,8.13221454620361
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.715364038944244,-0.360448181629181,15.9969205856323,0.431162893772125,0.340111911296844,2.5,144.08499622345,0.430204808712006,0.332247048616409,0.156356409192085,1.54627788066864,13.3234071731567,46.53,12.3283681869507,0.0962759256362915,-0.022533169016242,0.0509365685284138,1.31037068367004,6.07311105728149,0.199535593390465,0.655900001525879,108.681968688965,0.0,0.0,46.5299987792969,0.16666667163372,0.30868011713028,1.0,0.69131988286972,1.28840231895447
+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%29,4.45813608169556,-0.317920565605164,31.9720726013184,1.91632831096649,2.24464058876038,6.97887992858887,321.208995819092,1.91462564468384,4.13768196105957,1.23023462295532,5.35183143615723,37.2360305786133,98.69,36.5895004272461,0.287029683589935,-0.253193527460098,0.0304223448038101,3.41702961921692,15.370587348938,1.75362348556519,1.38370001316071,29.908239364624,1.0,0.825481832027435,98.6900024414062,0.0,0.0486201122403145,1.0,0.951379895210266,5.10747289657593
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,1.06164133548737,-0.291318774223328,15.9959239959717,0.74420577287674,1.23545789718628,4.0,220.146995544434,0.43877375125885,0.925720572471619,0.418345719575882,4.77540349960327,19.9888896942139,58.56,19.6581287384033,0.569532632827759,-0.482667744159698,0.0332668125629425,4.61053943634033,11.1053504943848,0.811649680137634,0.662400007247925,61.6031074523926,0.0,0.0,,0.0,0.119420275092125,1.0,0.880579710006714,2.28188681602478
+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%2C1H3,3.95050001144409,-0.410305976867676,16.0008087158203,2.46282744407654,0.792209148406982,13.9171600341797,384.257989883423,36.4622764587402,0.89466255903244,1.52827513217926,6.03654623031616,34.6468124389648,96.22,32.6567344665527,-0.271552234888077,0.193350970745087,0.0357192121446133,4.32963848114014,19.1037082672119,0.434377789497375,-6.03840017318726,162.775131225586,0.0,0.25,,1.18558597564697,0.210703894495964,1.0,0.789296090602875,5.9690318107605
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.65975022315979,-0.293507546186447,15.9959201812744,0.252809941768646,0.681834280490875,1.55017304420471,134.073997497559,0.0070728100836277,0.65086829662323,0.0864295363426208,2.27206873893738,12.6289024353027,63.64,12.1040439605713,-0.0305178519338369,0.0779091194272041,0.0381659530103207,0.5,5.73548746109009,0.306806236505508,0.0841000005602837,21.0533828735352,0.0,0.0,63.6399993896484,0.5,0.0644560009241104,2.0,0.935544013977051,1.38297247886658
+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%29,1.92071497440338,-0.364678919315338,78.9183349609375,1.31177186965942,2.21879625320435,2.34319519996643,248.014995574951,0.0901800915598869,2.41852307319641,0.671682357788086,1.61812794208527,59.5270042419434,55.12,21.1477851867676,0.146929457783699,-0.106204174458981,0.0340575613081455,4.94145393371582,10.2831439971924,0.86154294013977,-0.300300002098083,69.6056518554688,0.0,0.0,52.5699996948242,0.25,0.1672632843256,1.0,0.832736730575562,3.85517859458923
+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%2C1-2H3,5.17225170135498,-0.310035556554794,78.92138671875,4.03642845153809,13.1485500335693,5.88000011444092,645.861989021301,27.2818183898926,14.1789312362671,1.77733945846558,2.96802401542664,205.715759277344,59.32,56.4373474121094,-0.0436582155525684,0.150785148143768,0.0235587488859892,8.14021778106689,22.5333557128906,8.88493728637695,5.22319984436035,107.092529296875,0.0,0.200000002980232,59.3199996948242,0.0,0.14912436902523,1.0,0.850875616073608,9.6961727142334
+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%29,1.65632140636444,,,1.06995296478271,0.730402410030365,4.0,245.584995269775,0.0295152403414249,0.86939126253128,0.524088442325592,2.77497673034668,28.0616321563721,86.34,22.748140335083,0.141891732811928,-0.153930246829987,0.0419281981885433,0.793700516223907,9.59261512756348,0.463307350873947,-0.171800002455711,47.3889617919922,0.0,0.0,,0.5,0.0901107117533684,2.0,0.909889280796051,2.50796556472778
+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,14.6378126144409,-0.189911141991615,34.9789161682129,13.1021499633789,21.6349868774414,0.473372787237167,510.092987060547,28.6899490356445,46.4662895202637,10.4271688461304,2.10979866981506,105.840286254883,0.0,46.4691123962402,-0.113140396773815,-0.516125321388245,0.0200243052095175,0.0,17.550178527832,5.49936676025391,5.35629987716675,12.7996015548706,0.0,0.0,0.0,0.0,0.0196070689707994,0.0,0.980392932891846,15.9948968887329
+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%2C1-2H3,3.88431334495544,-0.309645444154739,31.9720726013184,1.76038193702698,1.77220225334167,4.76470565795898,297.190997123718,5.56346559524536,2.76216554641724,1.07954955101013,4.78518581390381,35.1815376281738,100.3,36.3778915405273,0.47345107793808,-0.378824293613434,0.0408126190304756,0.333333343267441,13.3237657546997,1.1253889799118,2.35870003700256,28.8371124267578,1.0,1.5,,0.0,0.0490030348300934,0.0,0.950996935367584,5.09321546554565
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,1.89992594718933,-0.257101595401764,34.9720077514648,0.88941341638565,1.95765221118927,2.02040815353394,265.913993835449,6.53518104553223,2.62753510475159,0.434356480836868,2.8955020904541,45.5709915161133,47.58,22.1393203735352,-0.0224696286022663,-0.168950691819191,0.0321134552359581,9.1254653930664,9.4300012588501,0.691946685314178,2.55640006065369,110.652786254883,0.0,0.0,47.5800018310547,0.0,0.238039314746857,0.0,0.761960685253143,3.1923041343689
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,1.41240847110748,-0.324172109365463,31.9720726013184,0.90626209974289,1.29109275341034,6.1875,200.177997589111,4.73889350891113,1.64220476150513,0.160761013627052,3.46963739395142,22.3966674804688,79.48,18.0557765960693,0.0710713490843773,0.0193056203424931,0.0374284572899342,0.333333343267441,10.1817407608032,1.36988174915314,2.17689990997314,84.4637298583984,0.0,0.0,79.4800033569336,0.0,0.17799012362957,0.0,0.822009861469269,2.13768196105957
+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%2C1H3,5.93760204315186,-0.239836856722832,27.9769287109375,4.09958267211914,5.32858180999756,3.92561984062195,300.278993606567,9.83073329925537,7.29906415939331,2.79740881919861,,30.5519638061523,30.71,31.7079105377197,0.00860782526433468,0.000497816887218505,,1.53261888027191,13.078179359436,2.40846300125122,3.13540005683899,,0.0,0.0,,0.0,,0.0,,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%2C1H2,7.46047782897949,-0.16848136484623,34.9759330749512,5.9508228302002,10.2446041107178,0.998959422111511,403.733989715576,17.9996547698975,17.654426574707,4.23353624343872,1.97593402862549,79.7020263671875,0.0,35.613899230957,-0.11138341575861,-0.0686454325914383,0.014607104472816,7.24288654327393,14.5876550674438,2.99182367324829,4.24259996414185,1.13215148448944,0.0,0.0,0.0,0.0,0.00208381307311356,0.0,0.997916162014008,9.79196166992188
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.54415130615234,-0.274255514144897,34.9710578918457,1.84061539173126,1.9916273355484,2.48828125,292.5299949646,15.5511922836304,2.9832911491394,0.98825889825821,1.96782827377319,47.1749382019043,62.68,27.6350154876709,0.110318750143051,0.0260087978094816,0.0325892977416515,4.24264049530029,10.6995363235474,3.46349477767944,3.94350004196167,96.8894271850586,0.0,0.0,62.6800003051758,0.25,0.211568489670753,2.0,0.788431525230408,3.29388976097107
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.946114242076874,-0.299189269542694,15.9949159622192,0.632392168045044,0.144337564706802,1.5,88.0649976730347,1.11978721618652,0.153093114495277,0.0721687823534012,1.76580059528351,7.77446889877319,17.07,7.33209180831909,-0.0319590643048286,-0.00359773938544095,0.033381711691618,0.0,4.44378232955933,0.102062076330185,-1.05820000171661,47.8729705810547,0.0,0.0,17.0699996948242,0.0,0.145350441336632,1.0,0.854649543762207,1.4112309217453
+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,2.68179655075073,-0.375482827425003,34.9693794250488,1.79920256137848,1.61544716358185,3.44047069549561,302.650992393494,0.185244157910347,2.35777282714844,0.89597338438034,4.57134389877319,32.7092437744141,46.01,27.5303554534912,0.098351038992405,-0.173962950706482,0.0471509620547295,3.5395290851593,12.2043514251709,0.695698022842407,0.430400013923645,140.499694824219,0.0,0.0,,0.0,0.276459127664566,0.0,0.723540902137756,3.83358073234558
+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%2C1H3,3.08331823348999,-0.34013107419014,34.9708557128906,1.4424055814743,1.40104818344116,5.5,360.542991638184,0.00808200985193253,2.21787714958191,0.88371878862381,3.72005081176758,48.767162322998,47.36,32.1809692382812,0.164148956537247,-0.0434444472193718,0.0293694324791431,3.51675915718079,14.9575386047363,0.81125545501709,0.0899000018835068,58.5672721862793,0.0,0.0,,0.0,0.0921281576156616,1.0,0.907871842384338,3.99408674240112
+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%2C1-2H3,2.53530478477478,-0.422546237707138,15.9989500045776,1.62496542930603,1.00851500034332,6.99768590927124,386.257990837097,0.757422089576721,1.31220436096191,0.768447875976562,4.6849045753479,34.9523086547852,103.56,35.8197555541992,0.297173351049423,-0.53482460975647,0.0453195422887802,7.73351860046387,16.233736038208,0.481433391571045,0.870299994945526,151.958358764648,0.0,1.0626585483551,103.559997558594,0.0,0.199646309018135,1.0,0.800353705883026,3.87170839309692
+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%2C1-3H3,2.54655718803406,-0.386296063661575,34.969856262207,1.54092633724213,2.17145109176636,4.48753452301025,309.090992927551,4.81846380233765,2.46755790710449,0.964818298816681,3.87464499473572,38.2799415588379,50.94,27.4264812469482,-0.0119691276922822,0.024682080373168,0.0374528355896473,3.87917613983154,13.9631786346436,2.02014660835266,2.19510006904602,55.056884765625,0.0,0.0,,0.0,0.0970461145043373,0.0,0.902953863143921,3.90527963638306
+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%29,1.26207494735718,-0.327703267335892,34.9708557128906,0.694724321365356,1.38045263290405,2.08333325386047,238.436994552612,0.096100002527237,1.5317987203598,0.287960469722748,2.48870301246643,38.4071731567383,79.04,20.017951965332,-0.121415629982948,0.113941840827465,0.0493879318237305,8.09800910949707,8.28170585632324,0.58396053314209,0.310000002384186,133.864791870117,0.0,0.0,,0.5,0.318681925535202,1.0,0.68131810426712,2.40994381904602
+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%2C3-4H2,3.24216198921204,-0.27961865067482,34.9710578918457,2.48183035850525,2.3341372013092,2.48828125,292.5299949646,10.4619903564453,3.6075336933136,1.46552443504333,1.89935302734375,47.1749382019043,62.68,27.6350154876709,0.0984530672430992,-0.0228299684822559,0.026368111371994,4.24264049530029,11.1137495040894,3.56898164749146,3.23449993133545,80.4631881713867,0.0,0.0,62.6800003051758,0.25,0.177226677536964,2.0,0.822773337364197,4.03246784210205
+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%2C1-6H3,2.97808885574341,-0.361108601093292,15.995924949646,1.95373404026031,3.18396806716919,4.15879011154175,284.228992462158,8.75094699859619,3.48615097999573,1.36320388317108,4.48877429962158,24.5489387512207,40.46,24.6641845703125,-0.00921308621764183,-0.00650922022759914,0.0368167571723461,8.03254318237305,15.0132293701172,1.78978300094604,2.95819997787476,91.1195373535156,0.0,0.0,40.4599990844727,0.100000001490116,0.14349864423275,0.0,0.856501340866089,4.74245452880859
+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%29,3.42178750038147,,,2.27375292778015,1.63616645336151,7.15856647491455,470.291989326477,0.471831619739532,2.03839635848999,1.21420633792877,5.48522901535034,43.2212219238281,178.41,43.8993301391602,-0.0739272758364677,-0.0905019268393517,0.034732460975647,14.1615562438965,18.5999393463135,0.811091959476471,-0.686900019645691,83.0858383178711,0.0,0.0,155.050003051758,1.85661208629608,0.0955839529633522,4.0,0.904416024684906,5.14262294769287
+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%2C1H3,3.06139326095581,-0.383199334144592,34.970157623291,1.8343311548233,1.6217337846756,4.25,297.079993247986,0.0158508103340864,2.57488942146301,1.2023104429245,4.90407609939575,37.2799415588379,50.94,26.4264812469482,-0.0125471195206046,0.0031556102912873,0.0403564758598804,1.65096366405487,13.136905670166,0.931535124778748,0.125900000333786,38.8232688903809,0.0,0.0,,0.0,0.0663170740008354,0.0,0.933682918548584,4.1069598197937
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.15395152568817,-0.358396351337433,34.9693794250488,0.84147435426712,1.60304808616638,2.49307489395142,171.561995506287,6.60284423828125,1.46831023693085,0.353064090013504,1.90531659126282,20.4872226715088,20.23,14.2838296890259,-0.045547753572464,0.0203751716762781,0.0291951075196266,1.65096366405487,8.31315803527832,1.56154644489288,2.56960010528564,48.2951164245605,0.0,0.0,20.2299995422363,0.0,0.127109050750732,0.0,0.872890949249268,2.11644005775452
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,1.25680637359619,-0.313052445650101,15.9979267120361,0.739975929260254,0.505391359329224,4.07679986953735,208.127994537354,2.35745310783386,0.676681220531464,0.347360581159592,3.83002877235413,19.0978755950928,52.6,17.9925518035889,0.191436752676964,-0.029384208843112,0.028183825314045,3.96540641784668,9.35660743713379,0.227670907974243,1.53540003299713,86.3693923950195,,0.200000002980232,52.5999984741211,0.200000002980232,0.161509335041046,,0.838490664958954,1.91775572299957
+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%29,1.34579718112946,-0.333389431238174,34.9710578918457,0.911625981330872,1.16525530815125,3.59183669090271,250.44399356842,2.15208911895752,1.13314759731293,0.406637728214264,2.01666378974915,39.4616661071777,49.36,21.1835803985596,-0.205116018652916,0.18231463432312,0.0344909615814686,3.87917613983154,9.02719783782959,0.614465534687042,1.46700000762939,132.086318969727,0.0,0.0,46.5299987792969,0.5,0.311931908130646,1.0,0.688068091869354,2.34347581863403
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,1.20267558097839,-0.349392712116241,34.9693794250488,0.0,1.06066012382507,6.0,109.5149974823,0.136530250310898,1.55622899532318,0.0,1.42150628566742,15.0727415084839,0.0,8.6164779663086,-0.0220172274857759,0.0825010687112808,0.0278198234736919,0.0,6.25521373748779,2.20710682868958,-0.369500011205673,2.82743334770203,0.0,0.0,0.0,0.0,0.00757827935740352,0.0,0.992421746253967,1.46155202388763
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.975118100643158,-0.33412167429924,34.9688529968262,0.564120888710022,0.550152063369751,3.70370364189148,191.548995018005,0.681615352630615,0.541674971580505,0.28332856297493,1.6389467716217,23.0361614227295,49.36,16.2801055908203,-0.150664940476418,0.123567394912243,0.0345264449715614,2.40685200691223,7.78435516357422,0.427579373121262,0.825600028038025,101.539909362793,0.0,0.0,46.5299987792969,0.5,0.240548580884933,1.0,0.759451448917389,1.6918066740036
+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%29,1.81172013282776,-0.357960015535355,15.9983062744141,1.22671377658844,1.08976674079895,2.83111119270325,206.135994911194,1.71767234802246,1.63325119018555,0.60541707277298,3.17084527015686,18.6833953857422,51.05,18.9928302764893,0.124199606478214,0.0409429334104061,0.0419087782502174,3.14734530448914,9.65008163452148,1.09919619560242,1.31060004234314,102.428276062012,,0.333333343267441,51.0499992370605,0.0,0.224623754620552,,0.775376260280609,2.44751119613647
+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%2C1-2H3,2.02678084373474,-0.279361307621002,15.9949188232422,1.42042076587677,1.02157700061798,3.75,222.181994438171,3.38817644119263,1.30304384231567,0.662008166313171,4.81717586517334,19.1344566345215,20.31,19.8306484222412,0.0487277060747147,-0.024456487968564,0.034949254244566,4.24264049530029,10.7063150405884,0.540930271148682,1.84070003032684,29.6100425720215,0.0,0.0,20.3099994659424,0.0,0.0543005056679249,1.0,0.945699512958527,2.95353531837463
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.985878348350525,-0.327222406864166,14.0030784606934,0.564235091209412,0.321975260972977,3.11111116409302,122.105997085571,0.271649450063705,0.439826399087906,0.214650183916092,1.44840562343597,10.3599882125854,27.64,10.1661853790283,-0.0102679599076509,0.0014676081482321,0.0423152893781662,0.5,6.24855852127075,0.353553384542465,0.521200001239777,15.5214309692383,0.0,0.0,26.0200004577637,0.0,0.0438534989953041,0.0,0.956146478652954,1.40050220489502
+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%2C1-8H3,3.73140048980713,-0.315497189760208,15.9959306716919,1.98293280601501,2.71184825897217,13.0375738143921,404.338989257812,49.1232757568359,3.53364133834839,1.41013729572296,7.12116670608521,34.5489387512207,26.3,33.9962768554688,0.116259053349495,-0.0611844472587109,0.0290008224546909,3.01175236701965,21.8660202026367,1.89205646514893,7.00880002975464,75.8932952880859,0.0,0.0,26.2999992370605,0.0,0.0889574885368347,1.0,0.911042511463165,5.81564903259277
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.71350407600403,-0.343721181154251,31.9720706939697,0.994844377040863,1.03281950950623,1.33136093616486,178.14799785614,0.153663992881775,1.45228886604309,0.430215120315552,2.83796977996826,20.8111476898193,75.11,22.3943252563477,0.149628207087517,-0.182315424084663,0.0483357645571232,2.38110160827637,6.38743495941162,0.542526960372925,-0.391999989748001,71.5217437744141,0.0,0.0,71.620002746582,0.94494080543518,0.194534838199615,2.0,0.805465161800385,2.35721158981323
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,1.39634561538696,-0.346962630748749,34.9698524475098,0.856650769710541,0.953509449958801,2.26843094825745,214.99099445343,1.4563661813736,1.27276432514191,0.244910433888435,2.91321849822998,30.7489147186279,49.36,18.2318420410156,0.0126771638169885,-0.167819365859032,0.0362736769020557,6.08364343643188,8.18619728088379,0.486501425504684,1.20679998397827,107.777755737305,0.0,0.0,46.5299987792969,0.5,0.257325112819672,1.0,0.742674887180328,2.08938550949097
+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%2C1-2H3,4.63077735900879,-0.297542214393616,31.9725723266602,3.5913724899292,1.58955371379852,4.99671268463135,298.257994651794,0.750475704669952,2.61138033866882,1.98993325233459,2.97118258476257,30.8111476898193,80.7,28.0554981231689,-0.050405390560627,-0.134456500411034,0.0265322737395763,7.13593721389771,14.4681510925293,0.628559231758118,-0.866299986839294,75.6113891601562,0.0,0.0,,0.25,0.127157434821129,2.0,0.87284255027771,5.69771766662598
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.31819424033165,-0.344446092844009,15.9959192276001,0.185819894075394,0.118306443095207,1.79999995231628,108.055997848511,0.00831743981689215,0.088967464864254,0.0298142395913601,1.4043550491333,10.2689142227173,66.24,9.35654258728027,-0.0210751444101334,0.0631899237632751,0.0726942121982574,0.333333343267441,3.94355487823486,0.115470051765442,0.0912000015377998,152.741271972656,0.0,0.0,,0.200000002980232,0.487486749887466,0.0,0.512513279914856,0.6363884806633
+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%2C1-4H3,2.21726036071777,,,1.34949052333832,1.29027354717255,2.83111119270325,198.159995079041,1.65508222579956,2.10364699363708,0.802255868911743,2.54853844642639,17.1344566345215,21.26,17.9965553283691,-0.0378637462854385,0.0082508884370327,0.0291043408215046,3.30192732810974,10.4247560501099,1.18406677246094,1.28649997711182,19.096155166626,0.0,0.0,,0.0,0.0368314422667027,0.0,0.963168561458588,2.76106548309326
+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%2C1H3,2.26736545562744,-0.313314467668533,34.9688529968262,1.37162125110626,1.52401638031006,3.62130188941956,294.598992347717,1.06956958770752,1.81097424030304,0.754760503768921,2.81634283065796,34.0733184814453,46.92,26.2200984954834,-0.108447074890137,0.0903846770524979,0.0399186946451664,3.92513632774353,11.2944574356079,0.707448959350586,1.03419995307922,97.9076995849609,0.0,0.0,,0.0,0.151767283678055,1.0,0.848232746124268,3.57219219207764
+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%2C1H3,3.46676063537598,-0.341871798038483,34.970157623291,2.03283381462097,1.63130581378937,3.75308632850647,325.089992523193,0.0832322463393211,2.62685322761536,1.43963015079498,5.02864980697632,40.0544090270996,49.17,30.4227561950684,-0.0384028926491737,0.102309867739677,0.0391855947673321,2.18224716186523,14.0835390090942,0.899398744106293,0.288500010967255,31.9885234832764,0.0,0.5,,0.0,0.0545470081269741,0.0,0.945452988147736,4.4887170791626
+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%2C1-2H3,2.33588099479675,-0.371005326509476,34.969856262207,1.64509081840515,1.61715066432953,4.30839014053345,323.089991569519,5.61168718338013,1.91883623600006,0.989488005638123,5.17614030838013,39.7489128112793,46.53,28.2318420410156,-0.103609539568424,0.134018659591675,0.0321253873407841,3.91424512863159,13.7276496887207,1.05220520496368,2.36890006065369,61.0183372497559,0.0,0.0,46.5299987792969,0.333333343267441,0.101991854608059,1.0,0.898008167743683,3.66609668731689
+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%2C1-3H3,2.1685688495636,-0.367807745933533,34.9693794250488,1.4793416261673,1.07702970504761,3.99583768844604,249.611993789673,1.08284831047058,1.65428960323334,0.801738023757935,3.49423670768738,27.6216793060303,29.54,21.446569442749,0.0924912318587303,-0.09268007427454,0.0306766927242279,3.30192732810974,11.9580812454224,0.403632521629333,1.04059994220734,43.6011428833008,,0.0,29.5400009155273,0.0,0.0869140326976776,,0.9130859375,3.13706588745117
+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%2C1-2H3,3.02415728569031,-0.355410128831863,34.9698524475098,1.74781429767609,3.17748928070068,1.59933364391327,273.053993225098,3.74925780296326,3.86199474334717,1.05126416683197,2.01200580596924,35.3344345092773,37.38,25.0662136077881,0.133929923176765,-0.233697444200516,0.0184658691287041,3.78929138183594,11.4706544876099,1.73357236385345,1.93630003929138,72.3009872436523,0.0,0.0,,0.25,0.140367612242699,2.0,0.85963237285614,4.51534080505371
+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,6.59653854370117,-0.16647632420063,34.9749450683594,4.82770586013794,9.21094512939453,0.900890529155731,368.280990600586,16.2626686096191,16.0753898620605,3.05369520187378,1.97901463508606,70.9892730712891,0.0,32.6621627807617,-0.0841009095311165,-0.153267174959183,0.0126268286257982,5.08567523956299,13.3240051269531,2.70293641090393,4.0327000617981,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,8.60579872131348
+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%29,1.26468169689178,-0.334051907062531,34.9698524475098,0.750403881072998,0.849579513072968,3.59183669090271,227.001994132996,1.42635250091553,0.92309421300888,0.359954923391342,1.65943741798401,31.7489147186279,49.36,19.2318420410156,-0.177628308534622,0.185659170150757,0.024080790579319,3.87917613983154,8.84089851379395,0.582126975059509,1.19430005550385,93.3504257202148,0.0,0.0,46.5299987792969,0.5,0.220753863453865,1.0,0.779246151447296,2.07590556144714
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.230205103754997,-0.283420979976654,31.973424911499,0.211977556347847,0.167705103754997,7.19999980926514,144.184001922607,1.22235131263733,0.0838525518774986,0.0,1.43074464797974,21.6954574584961,149.36,11.3642997741699,-0.00648657139390707,0.0625286996364594,0.0648527890443802,0.333333343267441,5.68328142166138,0.335410207509995,1.1055999994278,59.7295303344727,0.0,0.0,149.360000610352,0.0,0.166929304599762,0.0,0.833070695400238,0.522910177707672
+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%2C1-14H3,10.3356018066406,-0.392454624176025,16.0111293792725,6.7848014831543,7.03544282913208,14.5880489349365,862.517977714539,6.1370153427124,10.2175445556641,4.0680136680603,,79.5259628295898,239.87,78.1329498291016,-0.511655390262604,0.242509827017784,,0.0,41.5266075134277,3.93277454376221,-2.47729992866516,,0.0,4.57831048965454,,2.57018876075745,,3.0,,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%2C1-2H3,1.1821516752243,-0.312348306179047,15.9979295730591,0.748760044574738,0.430390179157257,5.68047332763672,234.145994186401,1.39428865909576,0.451420277357101,0.382964849472046,1.97955894470215,21.4578647613525,65.49,20.3249225616455,0.0619498901069164,0.0142170591279864,0.0327628515660763,2.40685200691223,10.6406850814819,0.231216385960579,-1.18079996109009,141.620025634766,0.0,0.142857149243355,,0.142857149243355,0.239060774445534,2.0,0.760939240455627,2.08288264274597
+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%29,1.18822312355042,-0.382705956697464,14.0251932144165,0.659703195095062,0.62560361623764,2.53439998626709,180.129997253418,3.61380100250244,0.734743475914001,0.368951231241226,1.88487422466278,16.1599273681641,117.6,16.4956665039062,0.119083762168884,-0.367018163204193,0.0569386817514896,4.38093566894531,7.6180419921875,0.436728298664093,-1.90100002288818,134.715423583984,0.0,0.0,,0.0,0.294835090637207,0.0,0.705164909362793,1.93553447723389
+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%2C1-9H3,12.1254825592041,-0.378592997789383,16.0034332275391,8.87255191802979,6.30499792098999,9.10374546051025,662.459982872009,6.62238740921021,10.1143884658813,6.41000366210938,12.8811311721802,59.330207824707,103.19,62.8120269775391,-0.119252011179924,0.304907441139221,0.0312185529619455,34.8324012756348,33.7061424255371,2.58977150917053,-2.57340002059937,98.1999435424805,0.0,2.69164729118347,,0.16666667163372,0.083237312734127,2.0,0.916762709617615,14.7712125778198
+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%2C1-4H3,3.1741464138031,-0.310023665428162,15.9969329833984,1.51287472248077,4.26772594451904,4.37950420379639,326.245991706848,9.20333576202393,3.899409532547,0.737823605537415,5.30731391906738,28.6833953857422,59.32,29.8266448974609,-0.0226655192673206,0.0870278626680374,0.0305496603250504,4.77054214477539,15.5228118896484,2.06621527671814,3.03369998931885,103.769958496094,0.0,0.200000002980232,59.3199996948242,0.0,0.167759254574776,1.0,0.832240760326385,5.60309886932373
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,1.08658933639526,-0.256140053272247,34.9701538085938,0.433317959308624,0.75816535949707,1.75,168.989995956421,3.92000389099121,0.971701979637146,0.216540738940239,2.26868796348572,25.7854957580566,23.79,14.0696601867676,-0.0151198050007224,-0.108632676303387,0.0431510992348194,2.38110160827637,6.44705104827881,0.389826834201813,1.97990000247955,58.8459587097168,0.0,0.0,23.7900009155273,0.0,0.146853491663933,0.0,0.853146493434906,1.7045065164566
+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%2C3H2,7.61427307128906,-0.166057482361794,34.9739570617676,5.89081382751465,9.48432064056396,0.855424344539642,356.849990844727,9.36849689483643,16.9049129486084,4.16053533554077,1.88668119907379,64.2765197753906,0.0,32.7104225158691,-0.103815689682961,-0.12751305103302,0.0187482293695211,7.38313722610474,13.4745693206787,2.75688409805298,3.06080007553101,8.08230304718018,0.0,0.0,0.0,0.0,0.0154555793851614,0.0,0.984544396400452,9.41585636138916
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,3.20356154441833,-0.272828996181488,31.9733581542969,2.00973010063171,1.4838535785675,1.8512396812439,228.256999015808,6.76884269714355,2.09020113945007,1.21293890476227,1.77352595329285,28.7499504089355,99.33,24.6759738922119,-0.00729036005213857,-0.105811543762684,0.0274115204811096,5.77347040176392,9.48421573638916,0.875813603401184,2.60170006752014,97.3803405761719,0.0,0.0,,0.0,0.233801156282425,1.0,0.766198873519897,4.03639268875122
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,-0.129896730184555,78.91943359375,0.0,0.0,,207.271997451782,4.09981489181519,0.0,0.0,0.790106236934662,98.2289352416992,0.0,16.2570877075195,0.0278795715421438,0.0,0.010512113571167,0.0,5.6391658782959,2.5250928401947,2.02480006217957,0.56607574224472,0.0,0.0,0.0,0.0,0.00238648476079106,0.0,0.997613489627838,0.0
+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%29,1.23819923400879,-0.262828797101974,34.9693794250488,0.682373344898224,0.485017627477646,4.3878116607666,201.575996398926,0.434149205684662,0.697168111801147,0.463609933853149,3.68029594421387,23.5126934051514,69.19,17.6135902404785,0.359437346458435,-0.39618182182312,0.0350060872733593,2.38110160827637,9.39012813568115,0.533665716648102,0.658900022506714,38.1998023986816,0.0,0.0,,0.0,0.0780516937375069,0.0,0.921948313713074,1.68543088436127
+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%2C1-2H3,2.91906452178955,-0.34965580701828,34.9710578918457,1.80698800086975,2.23351287841797,4.48753452301025,330.532991409302,9.43902683258057,3.58294439315796,0.958912312984467,2.81465840339661,45.687198638916,18.46,29.1835803985596,-0.00276222778484225,0.0342177674174309,0.0321188494563103,3.34162521362305,13.9143295288086,2.2430944442749,3.07229995727539,37.2788352966309,0.0,0.100000001490116,18.4599990844727,0.0,0.065907821059227,0.0,0.934092164039612,3.88025116920471
+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%2C1H2,8.34370040893555,-0.368371039628983,34.9739608764648,6.72481441497803,9.88798713684082,0.79778391122818,372.848990440369,5.46671152114868,17.6573753356934,5.05574607849121,1.70304334163666,66.0509872436523,12.53,35.3746070861816,-0.100369319319725,-0.0783612951636314,0.0166416149586439,12.9486093521118,13.8828172683716,2.91401886940002,2.33809995651245,32.8646087646484,0.0,0.0,12.5299997329712,0.0,0.0673797652125359,0.0,0.932620227336884,10.0797109603882
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,1.20267558097839,-0.349392712116241,34.9693794250488,0.0,1.06066012382507,6.0,109.5149974823,0.136530250310898,1.55622899532318,0.0,1.42150628566742,15.0727415084839,0.0,8.6164779663086,-0.0220172274857759,0.0825010687112808,0.0278198234736919,0.0,6.25521373748779,2.20710682868958,-0.369500011205673,2.82743334770203,0.0,0.0,0.0,0.0,0.00757827935740352,0.0,0.992421746253967,1.46155202388763
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,2.08011984825134,-0.267496585845947,31.9720706939697,1.43685436248779,0.577858865261078,3.515625,170.171998023987,0.0911436080932617,0.825392305850983,0.983522832393646,1.61386930942535,19.2622108459473,45.61,16.1702175140381,0.144118443131447,-0.0687424167990685,0.0259666759520769,0.0,8.529953956604,0.223606795072556,-0.301899999380112,29.7277126312256,0.0,0.0,,0.0,0.066031239926815,1.0,0.933968782424927,2.9258987903595
+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%29,3.02591371536255,-0.348780900239944,16.0007915496826,1.62491834163666,2.90659403800964,4.60117721557617,308.207992553711,0.101697206497192,3.50545406341553,0.915609657764435,3.61387062072754,27.8178520202637,73.59,28.0445728302002,0.0534510537981987,-0.342015713453293,0.0421967357397079,5.9316611289978,15.1410646438599,1.21936345100403,-0.318899989128113,91.5815048217773,0.0,0.57235711812973,,0.0,0.13363841176033,1.0,0.866361618041992,5.20592308044434
+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%2C1-3H3,3.84466648101807,-0.374810844659805,34.9688529968262,2.14187836647034,1.61959934234619,7.18367338180542,333.710993766785,0.0500864386558533,2.58987092971802,1.45473980903625,2.39703130722046,39.5239028930664,80.7,30.0072345733643,-0.0349220894277096,-0.184261217713356,0.026133494451642,6.38240623474121,15.6354246139526,0.999350070953369,0.223800003528595,73.2476425170898,0.0,0.0,80.6999969482422,0.25,0.111307933926582,2.0,0.888692080974579,5.01460123062134
+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%2C2-4H3,3.08753371238708,-0.339600950479507,31.9720726013184,2.13424253463745,1.88816690444946,6.68244552612305,324.271993637085,1.51388418674469,2.16108584403992,1.12639367580414,3.22405123710632,33.2256278991699,63.97,33.9975662231445,0.186341911554337,-0.0424199961125851,0.0387486331164837,2.10257887840271,15.0770893096924,1.65282416343689,1.23039996623993,60.621711730957,0.0,0.965489387512207,63.9700012207031,0.0,0.0765140652656555,1.0,0.923485934734344,4.49201726913452
+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%2C1-3H3,4.12018251419067,-0.30944961309433,34.9688529968262,1.95054578781128,2.48740100860596,4.30839014053345,346.642994880676,9.07093906402588,3.54669260978699,1.23035418987274,2.54735684394836,45.3632659912109,99.8,40.1349906921387,0.295601844787598,-0.150184988975525,0.031064510345459,7.13593721389771,14.8877849578857,1.42041003704071,3.01180005073547,90.3811798095703,1.0,1.85314404964447,,0.0,0.150013849139214,1.0,0.849986135959625,5.73694658279419
+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%2C1-2H3,2.28197979927063,0.889999985694885,34.9688987731934,1.45859563350677,0.999328017234802,5.48960304260254,345.652991294861,0.191668838262558,1.17059195041656,0.694022119045258,2.85584950447083,36.9450874328613,70.79,32.2729339599609,0.0549070164561272,0.113902553915977,0.0330924987792969,6.3105092048645,14.4482574462891,0.651771724224091,0.437799990177155,107.062866210938,0.0,1.18558597564697,70.7900009155273,0.0,0.140747457742691,1.0,0.859252512454987,3.52623510360718
+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%2C1-3H3,3.50111675262451,-0.341776251792908,31.9720726013184,2.78763628005981,2.30971956253052,3.12244892120361,264.267995834351,3.43620371818542,2.67976403236389,1.88708662986755,5.13685703277588,26.847728729248,32.98,26.3366813659668,-0.0434490218758583,0.114865086972713,0.0342114642262459,4.25141477584839,13.0224313735962,1.00248289108276,1.85370004177094,9.15970611572266,0.0,0.0,,0.0,0.0169341918081045,0.0,0.983065783977509,4.99063062667847
+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%2C1-5H3,4.57508230209351,-0.312450170516968,15.9969387054443,3.44843506813049,2.23819994926453,5.55555534362793,412.318989753723,6.61261224746704,3.29401206970215,2.15418767929077,5.85383319854736,36.043384552002,59.59,38.3251991271973,0.0766535773873329,-0.0742662027478218,0.0314676836133003,21.5527992248535,20.0422172546387,0.98686808347702,2.5715000629425,49.4696922302246,0.0,0.142857149243355,,0.0,0.0583773143589497,1.0,0.94162267446518,6.05711126327515
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,2.69900560379028,-0.312517106533051,31.9734268188477,1.41643667221069,2.65207195281982,3.76923084259033,263.214999198914,7.04424667358398,2.82376384735107,0.955671787261963,2.94686770439148,36.2293281555176,94.89,33.5265502929688,0.355043709278107,-0.244541853666306,0.0343944728374481,1.65096366405487,12.2479257583618,1.30202662944794,2.65409994125366,34.9819374084473,1.0,1.5,94.8899993896484,0.0,0.0671598017215729,0.0,0.932840168476105,5.3755087852478
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.358319312334061,-0.39732152223587,16.0007247924805,0.084078885614872,0.106345199048519,1.1851851940155,92.0529975891113,0.120062246918678,0.100116394460201,0.0185185186564922,,8.54893779754639,30.21,7.99627590179443,-0.113162949681282,0.13036136329174,,0.0,3.62589764595032,0.0680413842201233,-0.346500009298325,,0.0,0.0,30.2099990844727,0.0,,1.0,,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,7.39456701278687,-0.366466343402863,34.9749450683594,5.76122808456421,9.6491298675537,0.83044981956482,384.279990196228,9.23065948486328,17.0198230743408,3.93559432029724,1.97985148429871,72.7637405395508,12.53,35.3263473510742,-0.0944367721676826,-0.0868241041898727,0.0166029501706362,10.3828754425049,13.7322540283203,2.86007118225098,3.03819990158081,26.3224067687988,0.0,0.0,,0.0,0.0542208701372147,0.0,0.945779144763947,9.29954814910889
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,1.66589295864105,-0.294357568025589,15.9949169158936,0.580510377883911,1.14101088047028,2.28571438789368,124.097996711731,3.79821109771729,2.11472511291504,0.415213376283646,1.8374742269516,10.7744693756104,17.07,10.3320922851562,-0.0288949124515057,0.0151210743933916,0.0238155741244555,0.5,6.8998122215271,1.49456429481506,1.94889998435974,47.5312232971191,0.0,0.0,17.0699996948242,0.0,0.123500026762486,1.0,0.876499950885773,1.81756365299225
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.603910386562347,-0.348693430423737,15.9949169158936,0.368831038475037,0.257719904184341,2.0,114.082997322083,0.0852056071162224,0.228162154555321,0.133322894573212,1.58528017997742,10.1344566345215,35.25,9.8303689956665,0.00474289432168007,0.000949233944993466,0.0499685890972614,0.333333343267441,5.29499959945679,0.164266422390938,-0.291900008916855,42.9733390808105,0.0,0.0,35.25,0.0,0.121246881783009,0.0,0.878753125667572,1.11580193042755
+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%29,3.03185987472534,-0.348567008972168,31.9730739593506,2.16668128967285,1.0506591796875,7.86419773101807,269.198999404907,1.01747572422028,1.03830122947693,1.51986491680145,2.97973942756653,37.3637847900391,128.53,34.5287055969238,0.434124976396561,-0.296094715595245,0.0417871624231339,0.0,11.568244934082,0.527374505996704,1.00870001316071,124.32852935791,1.0,0.5,128.529998779297,0.111111111938953,0.214266940951347,1.0,0.785733044147491,4.6453914642334
+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%29,6.65281009674072,-0.302183538675308,31.9735298156738,4.62295722961426,3.86987400054932,11.2753019332886,670.577987670898,15.1756992340088,4.62934112548828,2.68895220756531,16.9109649658203,67.9822845458984,142.08,74.1736373901367,0.0900684148073196,0.00338905141688883,0.0402153618633747,9.47722816467285,29.5560646057129,2.14458537101746,3.89560008049011,117.222282409668,0.0,0.0,135.220001220703,1.77920365333557,0.101709179580212,4.0,0.898290812969208,9.73105144500732
+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%29,0.691696107387543,-0.34190246462822,30.973762512207,0.470166146755219,0.600189387798309,6.40000009536743,169.031997680664,5.17744493484497,0.415953755378723,0.153764322400093,1.40845131874084,20.1082782745361,114.88,18.8585510253906,-0.0699492841959,0.0819326117634773,0.0507433712482452,1.0,6.45099401473999,0.78572165966034,-2.27539992332458,182.825637817383,1.0,0.0,110.430000305176,1.44224953651428,0.499568819999695,2.0,0.500431180000305,1.44459998607635
+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,10.7377500534058,-0.368348956108093,34.9739608764648,9.60616397857666,12.5450944900513,0.556454539299011,372.848990440369,4.79391002655029,24.64528465271,8.11858654022217,,66.0509872436523,12.53,36.3746070861816,-0.0909023880958557,-0.083433449268341,,15.1073951721191,13.8304109573364,3.49854326248169,2.18950009346008,,0.0,0.0,,0.0,,0.0,,11.8798761367798
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,1.08810913562775,-0.358216941356659,15.9949178695679,0.688445866107941,0.427669137716293,1.451247215271,138.104996681213,0.275415033102036,0.560443699359894,0.288767278194427,2.57446622848511,12.1344566345215,33.12,12.6644620895386,-0.05316162109375,0.0537345707416534,0.0590065494179726,2.38110160827637,5.85852861404419,0.203784748911858,0.524800002574921,83.1758880615234,0.0,0.0,,0.0,0.242726609110832,0.0,0.757273375988007,1.6114194393158
+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%2C1-5H3,3.76683783531189,-0.357665508985519,31.9720726013184,2.75987672805786,1.98592889308929,6.84297513961792,348.297993659973,0.450643688440323,2.76845836639404,1.45630633831024,4.69116258621216,35.1711349487305,67.31,33.5521278381348,0.168061748147011,-0.08365797996521,0.0299809593707323,3.14734530448914,17.5257148742676,1.64336168766022,0.671299993991852,36.2717247009277,0.0,0.333333343267441,,0.0,0.0526006817817688,1.0,0.947399318218231,5.25954675674438
+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%2C1-2H3,2.53094530105591,-0.378762751817703,15.9989385604858,1.64000129699707,0.736499011516571,7.42439746856689,308.203991889954,1.62766563892365,1.02304577827454,0.97466778755188,4.44912719726562,27.8723449707031,46.15,28.3209190368652,-0.0902837142348289,0.398305952548981,0.0384317636489868,3.30192732810974,14.9741163253784,0.321975260972977,-1.27579998970032,81.1078033447266,0.0,1.78301441669464,46.1500015258789,0.0,0.119902104139328,0.0,0.88009786605835,3.85796165466309
+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%2C2-6H3,3.14935350418091,-0.307410895824432,15.9969291687012,2.0194628238678,2.7825973033905,3.75308632850647,276.205992698669,12.756326675415,3.17688488960266,0.970782160758972,4.47186422348022,24.3234062194824,43.37,24.3283672332764,0.0511606745421886,-0.138853892683983,0.0315254367887974,9.35554885864258,14.232816696167,1.81525766849518,3.57159996032715,77.1850357055664,0.0,0.0,43.3699989318848,0.16666667163372,0.1137565523386,2.0,0.886243462562561,4.78406667709351
+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%29,3.29059624671936,-0.351693719625473,34.9739608764648,2.07146501541138,3.22429609298706,5.86419773101807,420.85399055481,5.3010458946228,4.90218544006348,0.90849369764328,2.12620234489441,71.2654113769531,74.06,36.0364608764648,-0.0600395575165749,0.464929014444351,0.0430677905678749,0.200000002980232,15.6244707107544,4.0584545135498,2.3024001121521,146.668701171875,0.0,0.0,,0.090909093618393,0.24702775478363,0.0,0.75297224521637,4.21295833587646
+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%2C1-4H3,7.94208669662476,-0.31956285238266,31.9740772247314,4.06097221374512,4.39034080505371,8.08080768585205,373.331998825073,2.26893973350525,8.5475435256958,2.92942762374878,3.91474342346191,50.4915390014648,140.21,51.0366020202637,0.221353486180305,-0.109405919909477,0.0321144387125969,0.47247040271759,16.746898651123,3.12832951545715,1.50629997253418,104.92790222168,1.0,0.5,140.210006713867,0.5,0.154479384422302,2.0,0.845520615577698,8.74738883972168
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,-0.148938372731209,34.9701538085938,0.0,0.0,,94.9279975891113,2.84934401512146,0.0,0.0,0.94813632965088,19.4255065917969,0.0,6.90347480773926,0.00320262531749904,0.0,0.0363927260041237,0.0,3.47489356994629,0.454568654298782,1.68799996376038,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+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%2918,15.9015398025513,-0.189675450325012,34.9799118041992,13.7587175369263,23.7589130401611,0.478709995746613,545.545986175537,34.2224998474121,53.3493461608887,10.7297611236572,2.13744854927063,114.553039550781,0.0,49.4208488464355,-0.126361042261124,-0.694082379341125,0.0,0.0,18.6067218780518,5.75434112548828,5.84999990463257,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,17.2899150848389
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,7.20456600189209,-0.280452758073807,31.9740753173828,5.49900245666504,4.35928630828857,9.67901229858398,287.306000709534,0.00133956002537161,6.61626863479614,4.75669145584106,3.67339015007019,41.8081436157227,102.78,41.0994491577148,0.112704828381538,-0.0732213258743286,0.0205600280314684,0.0,14.117600440979,2.46598482131958,0.0366000011563301,28.257080078125,1.0,0.0,102.779998779297,0.0,0.0445863045752048,1.0,0.955413699150085,8.5757703781128
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.201184466481209,-0.31257238984108,15.9959173202515,0.0589255653321743,0.0680413842201233,3.83999991416931,92.0529975891113,0.743733763694763,0.0580769516527653,0.0,0.864230692386627,8.54893779754639,26.3,6.99627590179443,0.0750105679035187,-0.0217447988688946,0.0355875007808208,0.0,4.30806064605713,0.0481125228106976,0.862399995326996,59.5478019714355,0.0,0.0,26.2999992370605,0.0,0.163257017731667,1.0,0.836742997169495,0.453263133764267
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,-0.418353050947189,15.9982576370239,0.0,0.0,4.0,56.019998550415,0.805326759815216,0.0,0.0,0.749622404575348,5.54893827438354,40.46,3.66418385505676,-0.0950911492109299,0.0475455746054649,0.0811401978135109,0.0,2.30864071846008,0.0,-0.89740002155304,128.602630615234,0.0,0.0,40.4599990844727,0.333333343267441,0.483657717704773,0.0,0.516342282295227,0.100000001490116
+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%29,2.50796866416931,-0.330943763256073,16.0061473846436,1.6502298116684,2.66414952278137,3.2544379234314,294.204993247986,0.00388129008933902,2.55706739425659,0.968025505542755,3.8429319858551,26.4033718109131,94.48,26.99338722229,0.00550627941265702,0.0419515334069729,0.0426858849823475,9.74804782867432,13.122239112854,1.19766139984131,0.0623000003397465,172.069427490234,0.0,0.0,,0.650697648525238,0.275347650051117,2.0,0.724652349948883,4.36907386779785
+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%2C1-3H3,2.77497601509094,-0.280829101800919,15.995924949646,1.87325382232666,1.4089457988739,2.96296286582947,232.157995223999,1.43041598796844,1.9582142829895,0.83457738161087,1.80583655834198,20.9888896942139,60.13,21.4922218322754,0.637030243873596,-0.697890937328339,0.0349395126104355,2.67269611358643,11.3483715057373,0.725150883197784,-1.19599997997284,75.9222717285156,0.0,0.0,,0.25,0.143218785524368,2.0,0.85678118467331,3.77502131462097
+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%2C1H3,2.6960437297821,-0.289546310901642,34.9688529968262,1.83616948127747,1.53884994983673,4.25,271.645994186401,0.000670809997245669,2.09057855606079,1.13809013366699,4.9415020942688,29.1527061462402,54.5,24.308837890625,-0.00453827995806932,-0.0465527698397636,0.037274282425642,0.333333343267441,12.5803623199463,0.810895681381226,-0.025900000706315,81.9366607666016,0.0,0.0,,0.0,0.127651244401932,0.0,0.872348725795746,4.01101112365723
+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%29,1.02977311611176,-0.340509951114655,15.9969244003296,0.661624610424042,0.426767140626907,4.57142877578735,194.124995231628,0.413577616214752,0.534531712532043,0.280906409025192,4.30640411376953,17.6833953857422,51.05,16.9928302764893,0.129867836833,0.0344964899122715,0.0388344116508961,2.52506470680237,9.09767532348633,0.394378215074539,0.643100023269653,73.6267700195312,,0.333333343267441,51.0499992370605,0.0,0.151352271437645,,0.848647713661194,1.60436177253723
+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%2C1H3,2.76896333694458,-0.370968580245972,34.9688529968262,2.05566787719727,1.65993511676788,2.0,263.614993095398,2.75261282920837,2.54178547859192,1.22985076904297,3.12475347518921,29.0361614227295,46.53,24.2801055908203,-0.0584108382463455,0.111133985221386,0.0326866135001183,6.9158091545105,10.9390554428101,0.749529123306274,1.65910005569458,96.6588821411133,0.0,0.0,46.5299987792969,0.333333343267441,0.192936673760414,1.0,0.807063341140747,3.69433355331421
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,-0.330229640007019,34.9693794250488,0.0,0.0731925070285797,4.0,91.4729976654053,0.0916272923350334,0.0,0.0,0.662245273590088,14.2616920471191,40.13,6.61592149734497,-0.104217812418938,0.0605579502880573,0.0762437582015991,0.0,3.19646215438843,0.0645497217774391,0.302700012922287,157.255996704102,0.0,0.0,37.2999992370605,0.5,0.443745195865631,1.0,0.556254804134369,0.342947721481323
+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%29,2.08136105537415,-0.344141811132431,34.969856262207,1.0916188955307,1.34640765190125,4.80340242385864,375.063989639282,5.0625,1.65519380569458,0.558327436447144,2.56558799743652,47.7025985717773,65.18,32.5595397949219,0.100383542478085,-0.339187115430832,0.0528141222894192,13.0013074874878,12.8779001235962,0.730771243572235,2.25,257.545684814453,0.0,0.0,65.1800003051758,0.25,0.436017423868179,0.0,0.563982605934143,3.30300855636597
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.142576977610588,-0.347371846437454,15.9992818832397,0.0609845854341984,0.0608580633997917,7.19999980926514,112.03999710083,0.0507150404155254,0.0304290316998959,0.0,1.05502998828888,11.0978765487671,80.26,8.32836818695068,0.0623617954552174,0.0431462079286575,0.0715984106063843,0.333333343267441,3.86562442779541,0.105409257113934,-0.225199997425079,260.230865478516,0.0,0.0,74.5999984741211,1.62865054607391,0.805665493011475,2.0,0.194334506988525,0.368487298488617
+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%29,5.21079063415527,-0.383999139070511,126.905471801758,3.13977861404419,3.00793099403381,5.88000011444092,648.967988967896,13.0863065719604,4.55041551589966,1.79381608963013,4.82481575012207,268.971740722656,73.12,56.198055267334,0.00400251802057028,-0.118670113384724,0.0256037153303623,16.0930500030518,21.3375396728516,1.78852033615112,3.6175000667572,154.369155883789,0.0,0.0,73.120002746582,0.25,0.19685722887516,1.0,0.803142786026001,6.53256034851074
+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%2C1-3H3,2.79187536239624,-0.387912541627884,15.9959278106689,1.80444812774658,2.03912138938904,5.25848817825317,314.23899269104,4.73410558700562,2.18894863128662,0.994552254676819,4.03366374969482,27.6289024353027,60.17,29.1871910095215,-0.0373818501830101,0.0991633385419846,0.0442765168845654,3.19322633743286,15.0677423477173,1.82741415500641,2.17580008506775,49.6474304199219,0.0,0.0,,0.0,0.0780365690588951,0.0,0.921963453292847,4.37214756011963
+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%29,5.10788440704346,-0.391152322292328,31.9730758666992,3.46980285644531,3.01424336433411,7.37240076065063,588.449990272522,0.0553660914301872,4.0197319984436,1.96815633773804,9.44989776611328,62.6656799316406,241.29,67.0589599609375,-0.0866265818476677,-0.072742260992527,0.0596492402255535,17.2200527191162,22.1047954559326,1.59280776977539,-0.235300004482269,272.639953613281,0.0,0.0,235.630004882812,4.14433002471924,0.266778260469437,4.0,0.733221709728241,7.30266427993774
+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%29,2.30530047416687,-0.372590243816376,15.9999904632568,1.4118937253952,1.16286623477936,1.42687273025513,176.082995414734,2.55967998504639,1.84171080589294,0.658945024013519,2.3831627368927,16.8723449707031,89.49,15.9925518035889,0.0747957304120064,-0.230471298098564,0.0577633567154408,8.71337413787842,6.84278678894043,0.490309447050095,-1.59990000724792,206.983276367188,0.0,0.0,,1.62865054607391,0.537439823150635,2.0,0.462560147047043,2.84357500076294
+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%2C1-2H3,2.60523915290833,-0.388898760080338,15.9959259033203,1.87910950183868,1.14926862716675,4.11033010482788,276.209993362427,0.126025006175041,1.51838481426239,0.993622481822968,5.14298725128174,24.268913269043,61.86,25.6610164642334,-0.151938214898109,0.0573077611625195,0.040339756757021,6.93978643417358,12.9658279418945,0.755706489086151,-0.354999989271164,57.5320014953613,0.0,0.0,,0.0,0.0993401110172272,0.0,0.900659918785095,3.68491554260254
+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%29,1.7080545425415,-0.344031006097794,15.9979333877563,1.04990708827972,0.409591197967529,7.421875,282.189992904663,3.16519689559937,0.508373141288757,0.460962653160095,2.58269572257996,25.4578647613525,60.28,25.6570148468018,0.124246083199978,0.0232594627887011,0.0414325594902039,1.25397157669067,12.4366445541382,0.244948968291283,1.77909994125366,114.529876708984,0.0,0.476220309734344,60.2799987792969,0.0,0.164749264717102,0.0,0.835250735282898,2.68315649032593
+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%29,2.20586681365967,-0.31521537899971,15.9969301223755,1.43291473388672,2.62235641479492,3.34710741043091,268.186993598938,0.904401004314423,2.48522448539734,0.846795797348022,4.50694370269775,24.0433826446533,67.76,23.9931087493896,0.139837875962257,-0.0393577180802822,0.0336316674947739,7.53310680389404,12.9813594818115,1.22873520851135,0.950999975204468,90.2127532958984,0.0,0.0,,0.142857149243355,0.148853093385696,2.0,0.851146876811981,4.02589321136475
+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%29,3.00996017456055,-0.352514266967773,31.9720726013184,1.8994026184082,1.56826853752136,7.98676729202271,403.256992340088,0.363247275352478,2.12781453132629,1.02089488506317,3.70352673530579,43.5317001342773,138.27,42.1333465576172,0.658267617225647,-0.63554322719574,0.0458137989044189,4.09288930892944,15.445704460144,1.00482678413391,0.602699995040894,84.5471801757812,0.0,0.0,,0.94494080543518,0.130811616778374,2.0,0.869188368320465,4.36311006546021
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,1.28480136394501,-0.37551736831665,34.9698524475098,0.825921177864075,0.86472499370575,2.25,198.991994857788,1.30782091617584,1.02980756759644,0.273515462875366,1.69432246685028,28.9744453430176,18.46,17.2318420410156,-0.0576232820749283,0.0239135846495628,0.0321433916687965,3.30192732810974,8.23898410797119,0.445177972316742,1.14359998703003,25.8588085174561,0.0,0.200000002980232,18.4599990844727,0.0,0.0647990927100182,0.0,0.935200929641724,2.0169792175293
+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%29,1.16631376743317,-0.325354844331741,34.970157623291,0.624105930328369,0.370448738336563,6.36999988555908,249.031993865967,9.93762588500977,0.448966205120087,0.297938764095306,1.26679849624634,33.3344345092773,41.82,21.232120513916,0.213571786880493,-0.0671512931585312,0.0509044751524925,1.19055080413818,9.79407691955566,0.304342657327652,3.15240001678467,96.2752838134766,0.0,0.0,41.8199996948242,0.0,0.151445209980011,0.0,0.848554790019989,1.86692380905151
+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%2C1H3,2.22398972511292,-0.263880491256714,34.970157623291,1.3208122253418,1.04687249660492,4.5,283.072993278503,1.81063938140869,1.46475899219513,0.793059766292572,4.45821857452393,35.9199523925781,34.48,25.2875881195068,-0.0471463613212109,-0.0450176931917667,0.0349071361124516,4.13085174560547,11.8190212249756,0.621722519397736,1.34560000896454,40.312858581543,0.0,0.0,,0.0,0.0700913071632385,0.0,0.929908692836761,3.08568215370178
+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%2C1H2,3.19599485397339,-0.358533978462219,34.9739608764648,2.09383940696716,2.87041640281677,3.34710741043091,400.858989715576,15.6641807556152,3.54094767570496,1.20944762229919,2.86763501167297,68.8254623413086,40.46,34.3746070861816,-0.0542925596237183,-0.0322443544864655,0.0338884592056274,16.1332454681396,14.5595951080322,1.22670710086823,3.95779991149902,83.3585586547852,0.0,0.0,40.4599990844727,0.16666667163372,0.12668651342392,0.0,0.87331348657608,5.06316947937012
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,-0.443253338336945,14.0499534606934,0.0,0.0,0.0,26.0179996490479,0.322056263685226,0.0,0.0,6.7299693595757e-10,2.35998797416687,23.79,1.16618525981903,0.0,0.0,0.0674133151769638,0.0,1.02456390857697,0.0,0.567499995231628,113.09733581543,0.0,0.0,23.7900009155273,0.0,0.468125224113464,0.0,0.531874775886536,0.0
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,7.65718603134155,-0.322603613138199,31.9740753173828,4.77620124816895,3.29203581809998,6.12244892120361,243.250001907349,9.07696342468262,5.67750644683838,3.56829428672791,3.35332870483398,38.5826110839844,110.96,34.3139381408691,0.207857683300972,-0.19646829366684,0.0229679755866528,0.0,11.6607990264893,2.19089031219482,3.01279997825623,17.5490264892578,1.0,0.5,110.959999084473,0.0,0.0321987792849541,0.0,0.967801213264465,8.14529705047607
+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%2C3H3,2.04498720169067,,,1.43785881996155,1.25900554656982,5.5,319.153991699219,6.43281745910645,1.68115901947021,0.70361715555191,2.66311550140381,31.6839733123779,94.88,27.7901458740234,0.039333138614893,0.091245673596859,0.0306961480528116,4.13085174560547,12.3845481872559,0.838813781738281,2.53629994392395,16.0073642730713,0.0,0.0,71.5199966430664,1.44224953651428,0.0269770715385675,4.0,0.973022937774658,2.94912719726562
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.33557802438736,-0.310396999120712,31.972677230835,0.0,0.91981852054596,2.66666674613953,133.068000793457,0.0144961597397923,0.488938212394714,0.0,1.9767392873764,20.6870937347412,87.43,20.7647323608398,0.206535488367081,-0.106848865747452,0.045957088470459,0.0,5.28974771499634,0.589073300361633,0.120399996638298,74.5016403198242,1.0,0.0,87.4300003051758,0.0,0.208588048815727,1.0,0.791411936283112,1.75136542320251
+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%29,0.831776738166809,-0.279203981161118,14.0080919265747,0.469137102365494,0.277726292610168,2.49307489395142,156.107997894287,0.375891596078873,0.365296095609665,0.238987594842911,2.22020673751831,14.1599283218384,107.43,14.6618528366089,0.281851977109909,-0.290753066539764,0.0683664679527283,2.38110160827637,6.43877744674683,0.310001134872437,-0.613099992275238,112.567192077637,0.0,0.0,,0.0,0.271366983652115,0.0,0.728632986545563,1.30667591094971
+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%2C1-2H3,8.21018314361572,-0.322603493928909,34.9688529968262,5.11293649673462,3.89029359817505,6.14400005340576,326.746999740601,15.8834133148193,6.37894535064697,4.05038070678711,2.38371872901917,51.2953643798828,110.96,42.2656745910645,0.201358571648598,-0.194342568516731,0.031895786523819,0.333333343267441,14.3969869613647,2.58399653434753,3.98539996147156,46.232234954834,,0.5,110.959999084473,0.0,0.077646940946579,,0.922353088855743,9.15103435516357
+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,4.54733562469482,,,3.71890878677368,2.72970271110535,2.49343585968018,292.299997329712,0.000288999988697469,3.99146032333374,2.40251278877258,2.37355518341064,34.5244216918945,138.2,29.6756954193115,-0.0961565524339676,0.0597569458186626,0.0448263064026833,12.7624530792236,11.6245155334473,0.96083414554596,-0.017000000923872,235.333389282227,0.0,0.0,,0.200000002980232,0.406558007001877,2.0,0.593442022800446,5.86903953552246
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,-7.51094722747803,74.9217987060547,0.0,0.0,,138.917995452881,5.78691148757935,0.0,0.0,,46.0090942382812,86.25,33.2377510070801,338.374053955078,0.0,,0.0,2.73203825950623,0.0,-2.40560007095337,,0.0,0.0,86.25,3.0,,1.0,,0.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.427994102239609,-0.360415607690811,15.9949159622192,0.242140486836433,0.086066298186779,1.5,88.0649976730347,0.706104099750519,0.0745356008410454,0.0286887660622597,1.90328788757324,7.77446889877319,20.23,7.33209180831909,-0.00918847601860762,-0.000699272553902119,0.0599197149276733,0.0,3.83396482467651,0.0745356008410454,0.840300023555756,72.5693588256836,,0.0,20.2299995422363,0.0,0.240152508020401,,0.759847521781921,0.756193578243256
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,-0.240711137652397,78.9185180664062,0.0,0.0,0.0,105.921998977661,0.532170236110687,0.0,0.0,3.80593251358974e-10,46.6180801391602,23.79,7.81886053085327,-0.000206869022804312,0.0,0.0598488673567772,0.0,2.91117453575134,0.0,0.729499995708466,149.319076538086,0.0,0.0,23.7900009155273,0.0,0.521790266036987,0.0,0.478209733963013,0.0
+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%2C1H3,2.41224527359009,,,1.51451098918915,1.33146333694458,7.82840251922607,434.644988059998,2.59338808059692,1.50493860244751,0.757214725017548,8.83956718444824,48.0001564025879,107.65,38.6269454956055,0.0591758377850056,0.220341101288795,0.027864120900631,7.40534687042236,15.9510536193848,0.782682538032532,1.61039996147156,88.2849502563477,0.0,0.608220219612122,95.9700012207031,1.19526600837708,0.119946703314781,4.0,0.880053281784058,3.79345273971558
+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%2C1H3,2.09905982017517,-0.342916786670685,15.9969310760498,1.38088130950928,0.594517946243286,6.68244552612305,302.223992347717,0.981288373470306,0.725646257400513,0.580627024173737,4.34918403625488,26.6833953857422,40.58,28.3249225616455,-0.0325442887842655,0.085862934589386,0.0408786348998547,2.21892499923706,13.4619693756104,0.423495441675186,0.990599989891052,45.2935447692871,0.0,0.608220219612122,40.5800018310547,0.0,0.0632418766617775,0.0,0.936758100986481,3.24703359603882
+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%2C1H3,2.02693772315979,-0.312027782201767,15.9979333877563,1.26641654968262,0.689586639404297,6.42804956436157,292.204992294312,2.36021757125854,0.850783288478851,0.595686554908752,3.39761543273926,26.0978755950928,52.6,25.9925518035889,0.20719438791275,-0.0427294597029686,0.0489664487540722,4.32963848114014,13.1575727462769,0.34552201628685,1.53629994392395,133.641510009766,0.0,0.200000002980232,52.5999984741211,0.200000002980232,0.185561031103134,2.0,0.814438939094543,3.31069374084473
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.713712811470032,-0.210048526525497,12.1500825881958,0.407100260257721,0.253933906555176,1.79999995231628,96.0879974365234,2.2943160533905,0.253933906555176,0.123928338289261,1.52693271636963,8.0,0.0,8.0,-0.000278649618849158,-4.63812102680095e-05,0.0321821495890617,0.0,5.09385824203491,0.117851130664349,1.51470005512238,0.0,,0.0,0.0,0.0,0.0,,1.0,1.25107300281525
+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%2C1H3,3.05996179580688,-0.392585426568985,15.9997510910034,1.96998369693756,1.04144847393036,6.09418296813965,296.192992210388,7.12089204788208,1.39559316635132,1.34899568557739,5.52881288528442,26.8723449707031,86.99,25.9925518035889,0.0593535155057907,-0.117039069533348,0.0450731180608273,6.89726161956787,13.6243925094604,0.64108020067215,-2.66849994659424,170.500106811523,0.0,0.0,,0.92028933763504,0.308796972036362,1.0,0.691203057765961,4.32777738571167
+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%2C1-5H3,2.23682713508606,-0.244727745652199,14.0051031112671,1.2901850938797,1.28525996208191,5.86419773101807,270.22999382019,10.3774175643921,1.47128522396088,0.725323855876923,5.72187232971191,23.079963684082,27.96,24.1632976531982,0.165028631687164,-0.158543229103088,0.0308950785547495,3.27389073371887,13.9604425430298,0.900179088115692,3.22140002250671,27.1551418304443,0.0,0.0,27.9599990844727,0.0,0.0386349037289619,0.0,0.961365103721619,3.46250462532043
+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%2C1-2H3,2.88491129875183,-0.329440176486969,34.969856262207,1.86367797851562,1.94238328933716,5.09342575073242,398.082989692688,5.29046010971069,2.34762477874756,0.98779582977295,5.48134803771973,49.3350105285645,66.12,35.3342971801758,0.29700893163681,-0.28104293346405,0.0373551845550537,10.0921936035156,15.3218173980713,1.00164437294006,2.30010008811951,149.13151550293,0.0,0.0,,0.111111111938953,0.206689670681953,2.0,0.793310344219208,4.33819580078125
+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%2C1-5H3,3.28390169143677,-0.324989348649979,15.9979448318481,2.03958749771118,1.81360375881195,8.06584358215332,394.280990600586,5.12569618225098,2.34572005271912,0.955175757408142,6.33039903640747,35.1778411865234,74.94,36.5707473754883,-0.0151806613430381,-0.102268852293491,0.0342544354498386,4.62200021743774,18.7400798797607,1.89100027084351,2.26399993896484,65.8776245117188,0.0,0.400594353675842,,0.0,0.0875132754445076,1.0,0.912486732006073,4.82290697097778
+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%29,1.79952001571655,-0.348256319761276,31.9720726013184,1.24403214454651,1.5284651517868,4.76470565795898,297.192994117737,6.93268918991089,1.51105725765228,0.64859277009964,4.11839818954468,33.6772689819336,87.14,31.4720516204834,-0.213711097836494,0.20729586482048,0.0476157106459141,4.32963848114014,11.3666276931763,1.05971682071686,2.63299989700317,187.179321289062,0.0,0.0,87.1399993896484,0.595275402069092,0.323859304189682,2.0,0.676140666007996,2.9913158416748
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.102062076330185,-0.405012279748917,15.9949159622192,0.0,0.626202881336212,2.66666674613953,88.0649976730347,0.0495062507688999,0.272406101226807,0.0,1.34468424320221,7.77446889877319,20.23,6.33209180831909,-0.0126671520993114,0.000635935924947262,0.0306193716824055,0.0,4.73167085647583,0.525750935077667,0.222499996423721,38.9705657958984,0.0,0.0,20.2299995422363,0.0,0.115223579108715,0.0,0.884776413440704,0.999393343925476
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,1.82686865329742,-0.277196317911148,31.972677230835,1.01926302909851,1.90344846248627,2.53439998626709,200.181998252869,0.546564519405365,2.20140957832336,0.72777646780014,2.05598664283752,22.3421745300293,99.1,19.0563793182373,-0.0144954202696681,-0.0335677973926067,0.04134401679039,1.65096366405487,9.81225776672363,1.72354829311371,0.739300012588501,69.4367294311523,0.0,0.0,,0.0,0.164296984672546,1.0,0.835703015327454,2.98600840568542
+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,2.38159418106079,-0.386504948139191,16.0068874359131,1.62139940261841,1.31305491924286,3.16534781455994,292.157992362976,8.56674385070801,1.70420050621033,0.926616668701172,,27.4212837219238,131.36,26.6567363739014,-0.251307457685471,-0.146527543663979,,15.1241436004639,11.0940160751343,0.687337934970856,-2.92689990997314,,0.0,0.0,127.449996948242,2.4663667678833,,1.0,,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%29,1.22511601448059,,,0.715298771858215,0.9360431432724,3.25,218.103995323181,0.218275845050812,1.07178688049316,0.334464758634567,3.75270128250122,20.9523086547852,135.72,19.0445117950439,0.0228537023067474,0.0647455826401711,0.0359982177615166,5.45069169998169,8.12933444976807,0.46669140458107,0.467200011014938,79.5109939575195,0.0,0.0,112.360000610352,2.07621812820435,0.195270851254463,4.0,0.804729163646698,2.02767515182495
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,5.14186000823975,-0.310667276382446,31.9730739593506,3.25746941566467,3.26287221908569,6.22222232818604,247.215999603271,0.807841420173645,5.44970560073853,2.11401557922363,3.27202892303467,34.4548568725586,86.71,34.3120613098145,0.20266580581665,-0.098823457956314,0.0222966242581606,0.25,12.2131633758545,2.09599328041077,0.898800015449524,45.1165657043457,1.0,0.0,86.7099990844727,0.0,0.0848048850893974,1.0,0.915195107460022,6.1216926574707
+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%29,2.43786215782166,-0.358193814754486,31.9728298187256,1.69425964355469,1.33779466152191,4.34567880630493,316.252994537354,0.821198463439941,1.52228581905365,0.939475119113922,3.90747880935669,32.9456062316895,110.53,35.3634338378906,-0.0595823004841805,-0.00379008566960692,0.0436290316283703,5.63006162643433,12.245964050293,0.790209114551544,0.906199991703033,110.436531066895,0.0,0.0,107.699996948242,1.5,0.170892745256424,2.0,0.829107284545898,3.73855066299438
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,3.07140851020813,-0.355053573846817,31.9730739593506,1.79480946063995,4.25147008895874,4.59183692932129,217.167000770569,1.09369766712189,3.88547134399414,0.954594135284424,2.69021415710449,32.5893135070801,118.25,30.6388301849365,0.239044800400734,-0.154271006584167,0.0425775237381458,0.0,9.70916080474854,2.26160097122192,1.04579997062683,122.10311126709,1.0,0.5,118.25,0.0,0.271715998649597,0.0,0.728284001350403,6.72856330871582
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.597213566303253,-0.266930758953094,31.972677230835,0.150000005960464,0.212132036685944,0.979591846466064,96.1140003204346,0.123763240873814,0.224999994039536,0.0,1.19793713092804,12.847728729248,63.19,8.33452606201172,0.0383092723786831,-0.00447946460917592,0.0448986813426018,0.0,4.20306777954102,0.150000005960464,0.351799994707108,35.166202545166,0.0,0.0,63.189998626709,0.0,0.124089352786541,0.0,0.875910639762878,0.956023514270782
+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%29,1.15537774562836,-0.279642194509506,14.0070991516113,0.664107263088226,0.330944657325745,6.22222232818604,190.144996643066,1.09683728218079,0.378841519355774,0.312156647443771,2.24891495704651,16.7999401092529,97.78,16.1632976531982,0.137566208839417,-0.115240670740604,0.0649457573890686,0.825481832027435,8.37831497192383,0.252519905567169,1.04729998111725,88.9168930053711,0.0,0.0,97.7799987792969,0.0,0.188038617372513,0.0,0.811961352825165,1.8179452419281
+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%2C1-4H3,2.90082335472107,-0.316324681043625,15.9979372024536,1.89997231960297,1.03025674819946,15.7526750564575,328.237991333008,5.24043655395508,1.02661406993866,1.04085147380829,4.91681337356567,29.0978755950928,52.6,26.9925518035889,0.124197535216808,-0.0349373295903206,0.0283766184002161,1.06664621829987,17.6871891021729,0.526099443435669,-2.28920006752014,81.7543106079102,0.0,0.142857149243355,52.5999984741211,0.142857149243355,0.122906677424908,2.0,0.877093315124512,5.05840015411377
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,2.02002215385437,-0.192789793014526,34.9729766845703,1.01001107692719,2.38675689697266,2.02040815353394,295.33599281311,13.5048904418945,3.18857359886169,0.458130538463593,2.53229212760925,54.4726943969727,45.82,25.0318050384521,-0.0752719342708588,-0.122439339756966,0.0170113425701857,9.1254653930664,9.93317699432373,0.801852881908417,3.67490005493164,0.0,0.0,0.0,34.1399993896484,0.5,0.0,2.0,1.0,3.62600493431091
+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%29,2.89336085319519,-0.325779736042023,31.9720726013184,2.03223919868469,1.13754570484161,4.26035499572754,286.250995635986,4.39489316940308,1.55003809928894,1.24576437473297,2.50967383384705,29.7566547393799,95.8,28.3329582214355,0.360644429922104,-0.303841650485992,0.0498020127415657,4.70796251296997,12.2235727310181,0.657960414886475,2.09640002250671,121.238708496094,0.0,0.0,,0.0,0.197906941175461,0.0,0.802093088626862,3.97399973869324
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,2.68509030342102,-0.363728672266006,34.9729766845703,1.65385806560516,1.85770428180695,3.02972650527954,313.373991966248,8.514723777771,3.40512537956238,0.713439524173737,1.80137038230896,55.3382377624512,12.53,27.4228706359863,0.0288239698857069,-0.0950807183980942,0.0196401719003916,1.5,11.7239799499512,2.92533493041992,2.91799998283386,26.0581607818604,0.0,0.0,,0.0,0.0523051619529724,0.0,0.947694838047028,3.06044721603394
+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%29,2.59409713745117,-0.293629437685013,31.9726791381836,1.21840238571167,1.48969662189484,5.47919130325317,281.187996864319,1.99261450767517,2.05764985084534,0.812628924846649,3.4040629863739,33.4615631103516,82.67,32.4831008911133,0.405420958995819,-0.176020309329033,0.0308960415422916,1.89484846591949,13.1371536254883,0.891286194324493,1.41159999370575,42.621898651123,1.0,0.5,82.6699981689453,0.0,0.0684103071689606,1.0,0.931589722633362,3.67634153366089
+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%2C1-2H3,3.43300366401672,-0.31006520986557,34.9688529968262,2.23324537277222,1.99712836742401,8.77198314666748,480.743987083435,12.7677583694458,2.18428802490234,1.20035684108734,4.11599731445312,50.2622680664062,71.35,42.8561096191406,-0.0672165527939796,0.291839957237244,0.0296071786433458,10.8246412277222,19.5999984741211,1.20931839942932,3.5731999874115,99.471092224121,0.0,0.200000002980232,71.3499984741211,0.0,0.123795501887798,1.0,0.876204490661621,5.33173513412476
+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%2C1-4H3,3.73289752006531,-0.376771479845047,15.9969310760498,2.50396299362183,2.52641367912292,5.04166650772095,312.238991737366,9.87279224395752,2.84829187393188,1.29267776012421,3.60876870155334,27.3234062194824,39.44,28.6604595184326,0.0590870305895805,-0.121481396257877,0.0283547006547451,5.31624794006348,15.8266744613647,1.86685609817505,3.1421000957489,54.4375839233398,,0.25,39.439998626709,0.0,0.0746766850352287,,0.92532330751419,5.44218969345093
+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%29,2.73677349090576,-0.325787425041199,31.9720726013184,1.86054420471191,1.26727521419525,4.11033010482788,302.249995231628,0.969437181949615,1.64169728755951,1.09915542602539,2.09041857719421,31.5311241149902,106.78,31.8893566131592,0.343611121177673,-0.302956193685532,0.0477666147053242,4.70796251296997,12.2741861343384,0.62724781036377,0.984600007534027,126.875633239746,0.0,0.0,,0.111111111938953,0.191429823637009,1.0,0.808570146560669,3.94584107398987
+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%29,1.14014768600464,-0.348469316959381,34.9693794250488,0.666793763637543,0.527670443058014,3.96000003814697,201.567995071411,0.937023997306824,0.615215361118317,0.308752596378326,1.41196203231812,23.6216793060303,49.66,16.9482917785645,-0.0744911357760429,0.0461551249027252,0.0407958924770355,2.00414514541626,8.45307636260986,0.330037713050842,0.967999994754791,98.1453170776367,0.0,0.0,49.6599998474121,0.125,0.212534800171852,1.0,0.787465214729309,1.84429216384888
+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%29,1.06239056587219,-0.33541065454483,34.970157623291,0.713097870349884,1.16583096981049,3.59183669090271,223.017994880676,3.32734084129333,0.832568526268005,0.335849225521088,1.90546131134033,30.9199523925781,35.83,19.0664920806885,0.164931923151016,-0.107838593423367,0.0357423238456249,2.40685200691223,9.34147834777832,0.670190572738647,1.82410001754761,77.5330047607422,,0.0,35.8300018310547,0.0,0.163244336843491,,0.836755633354187,2.27131295204163
+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%29,1.80428862571716,-0.226934418082237,14.0050954818726,1.12569379806519,0.669819056987762,3.26326751708984,210.174995422363,0.141300812363625,0.824690282344818,0.595653831958771,4.50176095962524,18.079963684082,37.81,19.9971122741699,0.118533045053482,-0.0335477255284786,0.0339282415807247,3.92513632774353,9.85009288787842,0.481305956840515,0.375900000333786,41.9111709594727,0.0,0.0,,0.0,0.0800090730190277,0.0,0.91999089717865,2.61090803146362
+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%2C1-3H3,2.05148530006409,-0.364863455295563,34.9688529968262,1.33353197574615,1.05579257011414,4.26666688919067,249.611993789673,2.64420127868652,1.60421061515808,0.709822356700897,3.02247405052185,27.6216793060303,29.54,21.446569442749,0.0738404244184494,-0.0806569904088974,0.0288572274148464,3.30192732810974,11.9580812454224,0.445908010005951,1.62609994411469,36.2535934448242,0.0,0.0,29.5400009155273,0.0,0.0699867606163025,1.0,0.930013239383698,3.04065036773682
+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%29,1.07918167114258,-0.371994137763977,15.9982624053955,0.628866016864777,0.435097366571426,3.96000003814697,180.121995925903,0.31360000371933,0.557734251022339,0.280694365501404,1.6912008523941,16.268913269043,67.84,15.4948320388794,-0.0213297419250011,0.0125794867053628,0.0474544912576675,2.40685200691223,8.31918334960938,0.316794484853745,-0.560000002384186,88.4177017211914,0.0,0.0,67.8399963378906,0.0,0.195772081613541,0.0,0.804227888584137,1.58411419391632
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,-0.330672234296799,34.9698524475098,0.0,0.909124553203583,2.66666674613953,138.936996459961,0.808021187782288,0.274969905614853,0.0,0.895367920398712,23.9744453430176,40.13,10.5676584243774,-0.135374665260315,0.0808032751083374,0.0297390017658472,0.0,5.12324857711792,1.57687592506409,0.898899972438812,91.6397705078125,0.0,0.0,37.2999992370605,0.5,0.328761547803879,1.0,0.671238481998444,0.698866784572601
+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%2C1-2H3,2.32110929489136,-0.28439337015152,34.9710578918457,1.30274033546448,1.1301417350769,5.37890625,345.46099281311,8.22198295593262,1.66108536720276,0.725354433059692,3.41657066345215,51.8865509033203,54.57,36.5924949645996,0.51184868812561,-0.223836541175842,0.0396308898925781,3.14734530448914,13.4294443130493,0.666405558586121,2.86739993095398,99.3588409423828,1.0,1.5,54.5699996948242,0.0,0.143287569284439,1.0,0.856712400913239,3.21914744377136
+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%29,4.81633806228638,-0.381221443414688,31.9730739593506,2.80532360076904,2.41969585418701,5.7362961769104,374.294996261597,0.833386421203613,3.93861365318298,1.55746257305145,3.84462690353394,43.7022590637207,192.81,41.7238388061523,0.681259274482727,-0.659790098667145,0.0491649657487869,5.50270652770996,15.1983518600464,1.09137368202209,-0.912899971008301,202.636245727539,0.0,0.090909093618393,,1.42381393909454,0.271783739328384,3.0,0.728216290473938,5.91994714736938
+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%29,1.68989014625549,-0.351432591676712,16.0000019073486,1.01620769500732,0.78269076347351,7.19999980926514,276.162993431091,0.004802490118891,0.855425953865051,0.507524609565735,3.66822957992554,25.592321395874,126.66,23.4911079406738,-0.0141092110425234,0.10906533151865,0.0501969642937183,5.09290552139282,11.599401473999,0.497386634349823,-0.069300003349781,187.077926635742,0.0,0.0,122.209999084473,1.19526600837708,0.369696080684662,2.0,0.630303919315338,2.75942301750183
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.847333788871765,-0.415140688419342,15.9987049102783,0.577868759632111,0.260428100824356,9.91735553741455,168.106995582581,1.57904350757599,0.207299575209618,0.225805878639221,2.87797164916992,15.3234071731567,38.69,13.6604595184326,-0.18301248550415,0.262769639492035,0.0307617392390966,0.333333343267441,8.95394420623779,0.349240839481354,-1.25660002231598,32.1811180114746,0.0,0.333333343267441,38.689998626709,0.0,0.0686710402369499,0.0,0.93132895231247,1.61673283576965
+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%29,7.09108352661133,-0.408161848783493,16.0073947906494,4.05721950531006,4.62308788299561,11.2753019332886,654.389983177185,2.79157257080078,6.98407697677612,2.88252711296082,7.91839408874512,60.4280853271484,235.44,59.1438407897949,-0.0931890979409218,-0.405393540859222,0.0439443476498127,10.5487842559814,29.2009086608887,2.96679353713989,-1.67079997062683,251.824279785156,0.0,1.42467141151428,,3.47503423690796,0.2853082716465,2.0,0.714691698551178,9.67719078063965
+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%2C1-9H3,5.55687665939331,-0.361250221729279,15.9983177185059,3.8485734462738,3.52833533287048,9.43638515472412,420.337988853455,11.5600004196167,4.37460660934448,2.95050573348999,6.55891227722168,36.3234062194824,35.53,36.6604614257812,0.0370870716869831,-0.0235387235879898,0.022657785564661,9.34417724609375,23.7349700927734,2.27511954307556,3.40000009536743,53.3730506896973,0.0,0.200000002980232,,0.0,0.0654196217656136,1.0,0.934580385684967,8.08390712738037
+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%2C1-4H3,3.93330073356628,-0.309645444154739,34.9688529968262,1.57692515850067,2.24634003639221,4.56599283218384,296.610997200012,6.08510208129883,3.47556567192078,1.187131524086,4.22416973114014,40.8942909240723,100.3,35.3296318054199,0.52204954624176,-0.417665988206863,0.0372704267501831,1.31037068367004,13.5185022354126,1.45091605186462,2.46679997444153,41.5759201049805,1.0,1.5,,0.0,0.0664153099060059,0.0,0.933584690093994,5.00952100753784
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,1.03326463699341,-0.260433107614517,15.9969205856323,0.586029410362244,0.488132447004318,1.20982992649078,144.08499622345,0.636165738105774,0.624801576137543,0.228284925222397,2.2630763053894,13.3234071731567,43.37,13.3283681869507,0.191299796104431,-0.194822862744331,0.0598866753280163,4.24264049530029,5.53414583206177,0.227670907974243,0.797599971294403,174.013809204102,0.0,0.0,,0.25,0.479390829801559,2.0,0.520609200000763,1.5522872209549
+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%29,1.92209410667419,-0.249933585524559,34.9710578918457,1.02991676330566,0.887323915958405,3.49519896507263,270.485994338989,6.10781812667847,1.20024490356445,0.569130718708038,1.81140983104706,40.5782127380371,53.93,24.1846942901611,0.332010716199875,-0.30659219622612,0.0410077385604382,3.72966551780701,10.3129959106445,0.611441671848297,2.47140002250671,40.7327117919922,0.0,0.0,,0.0,0.0775441378355026,0.0,0.922455847263336,2.69405269622803
+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%2C1-3H3,2.16137981414795,-0.386293739080429,34.9688529968262,1.42522156238556,1.84209561347961,4.4963264465332,273.637993812561,3.33573698997498,1.96670854091644,0.809523463249207,3.01131987571716,29.5671863555908,50.94,24.4747428894043,-0.0145787950605154,0.0407898910343647,0.0417662002146244,2.10257887840271,12.9066362380981,1.86937499046326,1.8264000415802,48.4304161071777,0.0,0.0,,0.0,0.0896728560328484,0.0,0.910327136516571,3.51350402832031
+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%29,1.25079143047333,-0.325478762388229,15.9959211349487,0.765044212341309,0.984261572360992,3.27272725105286,178.125995635986,6.40596103668213,1.09240770339966,0.35068091750145,3.70330786705017,15.9089260101318,41.82,15.3286466598511,0.203986078500748,-0.0866204723715782,0.0388388521969318,4.61053943634033,8.95737648010254,0.5357546210289,2.53099989891052,99.7433624267578,0.0,0.0,41.8199996948242,0.0,0.210453525185585,0.0,0.789546489715576,2.15657901763916
+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%2C1-2H3,3.31338143348694,-0.310033977031708,34.9688529968262,2.07508087158203,1.71170926094055,7.25925922393799,397.731989860535,11.2540121078491,2.17175650596619,1.06729102134705,5.35130596160889,40.3961486816406,59.32,35.7783813476562,-0.0447267293930054,0.105105876922607,0.0307768266648054,9.47431087493896,17.54345703125,1.041219830513,3.35470008850098,110.226661682129,0.0,0.200000002980232,59.3199996948242,0.0,0.154523372650146,1.0,0.845476627349854,4.89270734786987
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.495680689811707,-0.322435289621353,34.9693794250488,0.0,0.189651370048523,6.0,138.445998191833,0.254722088575363,0.242444276809692,0.0,0.949411630630493,22.6865749359131,73.0,16.836332321167,0.0410176515579224,-0.136529713869095,0.0749767050147057,0.0,4.52193832397461,0.323007196187973,-0.504700005054474,181.745391845703,1.0,0.0,67.3399963378906,1.5,0.47160467505455,1.0,0.528395295143127,0.817658960819244
+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%2C1-3H3,6.32731533050537,-0.321443617343903,31.9743137359619,4.08583784103394,3.61812400817871,5.68047332763672,303.305000305176,7.23018312454224,5.33788919448853,1.85509049892426,2.63052797317505,43.5826110839844,110.96,40.3139381408691,0.170600742101669,-0.111669637262821,0.0251162592321634,0.333333343267441,14.2630929946899,2.46305584907532,2.68889999389648,8.71310043334961,1.0,0.5,110.959999084473,0.0,0.0143666779622436,0.0,0.985633313655853,8.20161628723145
+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%29,0.4094018638134,-0.338923841714859,30.9745693206787,0.181055873632431,0.166378632187843,9.14285755157471,161.008997917175,1.8722448348999,0.137022063136101,0.0934911370277405,1.25022184848785,19.8827476501465,129.74,18.8811492919922,-0.163007602095604,0.321017652750015,0.0784286633133888,0.0,5.24350690841675,0.387556940317154,-1.36829996109009,286.929748535156,1.0,0.0,116.669998168945,2.58640933036804,0.763270199298859,2.0,0.236729770898819,0.753125965595245
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,1.12474882602692,-0.386317282915115,15.9982604980469,0.644570469856262,1.32165634632111,2.49307489395142,152.107995986938,2.68238878250122,1.55267477035522,0.211075142025948,2.35234570503235,13.5489377975464,40.46,12.6641836166382,-0.00136778992600739,0.0017636037664488,0.0456062108278275,1.65096366405487,7.62647819519043,1.46125411987305,1.63779997825623,106.15943145752,0.0,0.0,40.4599990844727,0.200000002980232,0.275717705488205,0.0,0.724282324314117,1.78814971446991
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.718813240528107,-0.323234558105469,16.0168724060059,0.427555739879608,0.43682649731636,2.21453285217285,146.084997177124,2.391352891922,0.44450169801712,0.120613142848015,2.43313646316528,13.6289024353027,97.86,12.6054878234863,-0.0179443098604679,-0.0474402830004692,0.0493197441101074,1.65096366405487,5.65046167373657,0.281375914812088,-1.54639995098114,41.7046432495117,0.0,0.0,86.1800003051758,0.5,0.122510261833668,2.0,0.877489745616913,1.25118947029114
+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,2.04089665412903,-0.228324994444847,34.969856262207,1.48363316059113,1.26994800567627,3.99583768844604,295.101994514465,5.09766101837158,1.31172931194305,0.844115853309631,2.4140100479126,41.8766670227051,51.75,32.5745506286621,0.0960194766521454,-0.0200872048735619,0.0415754429996014,1.32180213928223,10.9784440994263,0.8663010597229,2.25780010223389,55.421516418457,0.0,0.0,51.75,0.5,0.0942644998431206,2.0,0.905735492706299,3.33471846580505
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,1.15470051765442,-0.181186482310295,119.902191162109,0.666666686534882,0.0,14.222222328186,72.0659980773926,,0.0,0.0,,115.686866760254,0.0,18.0,0.0,0.0,,0.0,10.3923044204712,0.0,,,0.0,0.0,0.0,0.0,,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%2C1-4H3,3.76619219779968,-0.369983077049255,15.9959239959717,2.85960912704468,3.44332981109619,2.60302448272705,248.195993423462,6.33327579498291,4.40237998962402,1.70617842674255,2.85730981826782,21.5489387512207,18.46,23.3283672332764,-0.1067750826478,0.132175609469414,0.0299195647239685,1.77103018760681,13.1090250015259,1.58112061023712,2.51659989356995,13.2996301651001,0.0,0.333333343267441,,0.0,0.0236168373376131,0.0,0.97638314962387,5.44647932052612
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,1.94427692890167,-0.308454602956772,31.9750728607178,1.28772461414337,2.79835605621338,5.32544374465942,228.348003387451,9.95907402038574,2.04103374481201,0.840137720108032,1.69484126567841,37.2309875488281,121.26,24.8040046691895,0.0841490626335144,0.00510031124576926,0.0236091185361147,0.333333343267441,10.4639129638672,1.02779829502106,3.15580010414124,3.71100640296936,0.0,0.0,121.26000213623,0.0,0.00829148758202791,0.0,0.991708517074585,4.20304012298584
+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%29,1.83155691623688,-0.325537025928497,15.9959230422974,0.696482062339783,1.09283721446991,3.76923084259033,204.143995285034,3.44325137138367,1.8691246509552,0.450664043426514,2.47249722480774,18.268913269043,45.06,17.8272018432617,0.221973538398743,-0.104654677212238,0.0426264852285385,4.38093566894531,10.4045896530151,0.677049815654755,1.8555999994278,82.5748596191406,0.0,0.0,45.060001373291,0.0,0.164520934224129,0.0,0.835479080677032,2.31221318244934
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.858450591564178,,,0.466823786497116,0.551549732685089,2.72108840942383,176.086996078491,1.07391774654388,0.561210513114929,0.211075484752655,2.43978047370911,16.8178520202637,111.97,15.1034860610962,0.0233176965266466,-0.0592423751950264,0.0616195015609264,3.14734530448914,6.42857313156128,0.312949061393738,-1.03629994392395,135.255874633789,0.0,0.0,97.4599990844727,1.30139529705048,0.353387296199799,3.0,0.646612703800201,1.4763765335083
+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%2C9H2,2.66158413887024,-0.367441564798355,34.970157623291,1.52466058731079,1.22619640827179,4.5,283.072993278503,4.38023042678833,1.72813856601715,1.00441408157349,4.88825368881226,35.9199523925781,27.05,25.3985843658447,0.0162620153278112,0.082661084830761,0.0346226133406162,3.14734530448914,12.2526407241821,0.677426218986511,2.0929000377655,27.7262077331543,0.0,0.0,,0.0,0.0450762137770653,0.0,0.954923808574677,3.65130186080933
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,-0.193793177604675,34.9693794250488,0.0,0.0,0.0,59.4749984741211,1.00400400161743,0.0,0.0,0.710924386978149,10.7127532958984,0.0,3.95173740386963,-0.00265132472850382,0.0,0.0275636222213507,0.0,2.41835045814514,0.0,1.00199997425079,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,1.3675183057785,,,0.900191307067871,0.584611296653748,1.91999995708466,166.114995956421,0.00217155995778739,0.79638934135437,0.399133712053299,3.11046314239502,14.9089260101318,45.82,15.2731170654297,-0.0162229556590319,-0.0115078771486878,0.0302119590342045,2.38110160827637,6.80516195297241,0.257319629192352,-0.0465999990701675,0.0,0.0,0.0,34.1399993896484,0.5,0.0,2.0,1.0,1.96331775188446
+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%29,1.3986439704895,,,0.644287526607513,0.419836312532425,3.81096410751343,212.192997932434,0.266359210014343,0.503469109535217,0.269269406795502,1.63891994953156,23.3421745300293,98.64,21.3062553405762,0.0412155240774155,0.0456386096775532,0.0525894835591316,1.19055080413818,8.47770118713379,0.301312297582626,0.516099989414215,80.8330917358398,0.0,0.0,,0.0,0.169990539550781,0.0,0.830009460449219,2.16759896278381
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,2.00220584869385,-0.167001381516457,34.9739570617676,1.00110292434692,2.77899146080017,1.5625,284.783992767334,13.0725631713867,3.65978360176086,0.45367643237114,2.8424129486084,58.2765197753906,0.0,23.7104244232178,-0.0946522802114487,-0.0473261401057243,0.0107759730890393,9.1254653930664,9.80336093902588,0.85042005777359,3.61560010910034,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,4.0044116973877
+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%29,2.63299870491028,-0.33505117893219,31.9720726013184,1.57254135608673,1.39180076122284,8.6982250213623,456.244990348816,2.77222490310669,1.88547956943512,0.821957111358643,5.02628898620605,49.9971656799316,157.68,47.0432205200195,0.988088190555573,-0.931849837303162,0.0527061820030212,7.98217487335205,15.658763885498,0.827982544898987,1.66499996185303,195.555572509766,0.0,0.382096260786057,154.190002441406,1.42381393909454,0.276069909334183,3.0,0.723930060863495,3.87954211235046
+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%2C1-2H3,3.28058481216431,-0.31004136800766,34.9688529968262,2.18721675872803,2.65281128883362,6.53333330154419,430.703988075256,15.3914985656738,2.64596772193909,1.15254080295563,4.0169563293457,45.9022827148438,59.32,38.523738861084,-0.0640037804841995,0.162132665514946,0.0321753323078156,7.59643507003784,17.4452991485596,1.72739160060883,3.92319989204407,142.334869384766,0.0,0.200000002980232,59.3199996948242,0.0,0.204429134726524,1.0,0.795570850372314,5.42592525482178
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.681525647640228,-0.178569987416267,34.9701538085938,0.59917026758194,0.436435788869858,1.79999995231628,142.971996307373,4.58302450180054,0.344206035137177,0.125988155603409,2.04138422012329,23.4255065917969,0.0,11.9034748077393,-0.00233003846369684,-0.00136178592219949,0.028698293492198,0.333333343267441,5.57718801498413,0.377964466810226,2.14079999923706,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.30749583244324
+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%29,1.41685914993286,-0.348562806844711,34.9708557128906,1.00280737876892,1.36522090435028,3.5,262.454993247986,2.44296908378601,1.24924266338348,0.445324182510376,1.83099579811096,40.4616661071777,49.36,22.1835803985596,-0.194338232278824,0.164240017533302,0.0263435188680887,5.79836463928223,9.89744091033936,0.720471560955048,1.56299996376038,115.665618896484,0.0,0.0,46.5299987792969,0.5,0.248214825987816,1.0,0.751785159111023,2.64384078979492
+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%2C1-2H3,2.40124607086182,-0.332375556230545,34.9688529968262,1.60073208808899,1.03859579563141,5.99728393554688,355.671991348267,3.9338755607605,1.22557258605957,0.746604859828949,2.41262340545654,37.5306053161621,70.54,32.9411239624023,-0.152308851480484,0.277015149593353,0.0319631509482861,5.95735359191895,15.0645732879639,0.672832727432251,1.98339998722076,107.044540405273,0.0,0.608220219612122,,0.0,0.156343519687653,1.0,0.843656480312347,3.6948127746582
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,1.13416683673859,-0.327500313520432,14.003077507019,0.779039084911346,0.235702261328697,1.5,86.072998046875,5.01894426345825,0.25,0.117851130664349,1.58827877044678,7.35998821258545,27.64,7.16618537902832,-0.00447217142209411,-0.000343292398611084,0.0391351692378521,0.0,4.69023466110229,0.16666667163372,-2.24029994010925,14.1077146530151,0.0,0.0,26.0200004577637,0.0,0.0415088310837746,0.0,0.958491146564484,1.64982986450195
+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%29,1.00856387615204,-0.302514046430588,31.9728298187256,0.623534619808197,0.610434114933014,4.3878116607666,208.153997421265,0.52301824092865,0.623062372207642,0.313660830259323,2.51962542533875,23.9456043243408,112.86,25.1114349365234,0.0752434656023979,0.0536388121545315,0.0481382124125957,1.65096366405487,7.84846973419189,0.565622448921204,-0.723200023174286,85.6344223022461,0.0,0.0,110.029998779297,1.5,0.186600655317307,2.0,0.813399314880371,1.67259275913239
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.978095650672913,-0.346040546894073,15.9992876052856,0.57672393321991,0.50809121131897,3.27272725105286,184.105995178223,1.07039713859558,0.528737425804138,0.270205736160278,1.2820211648941,17.0978755950928,52.6,15.9925518035889,0.200271517038345,-0.0743746683001518,0.039303932338953,2.40685200691223,7.9423942565918,0.25,1.03460001945496,130.851028442383,0.0,0.142857149243355,52.5999984741211,0.142857149243355,0.285793840885162,2.0,0.714206159114838,1.72709548473358
+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%29,2.46102857589722,,,1.58153247833252,1.48486232757568,7.038733959198,428.686990737915,0.349281013011932,1.75102126598358,0.81821471452713,5.25209045410156,51.7134284973145,130.16,44.0287208557129,0.121464982628822,-0.0368135124444962,0.0310362260788679,6.48384094238281,14.9818801879883,1.25786304473877,0.591000020503998,116.102493286133,0.0,0.0,118.480003356934,2.19557762145996,0.171871408820152,4.0,0.828128576278687,3.72386336326599
+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%2C1-3H3,2.99976396560669,-0.375221908092499,15.9969339370728,1.84432637691498,1.82908844947815,7.33506965637207,348.271990776062,10.9322805404663,2.1013240814209,1.02273321151733,7.32092523574829,30.3234062194824,27.69,31.9925518035889,-0.0238341130316257,0.0377779640257359,0.0345606654882431,1.9222846031189,16.8516178131104,1.36241543292999,3.30640006065369,34.8866081237793,0.0,0.400594353675842,27.6900005340576,0.0,0.0526653751730919,0.0,0.94733464717865,4.55578422546387
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,1.15187275409698,,,0.591205477714539,0.94173264503479,2.25,202.983995437622,0.479002416133881,1.09986865520477,0.284130305051804,2.08645701408386,29.6944217681885,71.84,17.3427772521973,-0.0212455000728369,-0.033577099442482,0.0280558075755835,3.53277564048767,7.26354789733887,0.511299014091492,0.692099988460541,18.3194122314453,0.0,0.0,60.1599998474121,0.5,0.0505473054945469,2.0,0.949452698230743,1.90005350112915
+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%29,2.69823408126831,-0.361758947372437,31.9720726013184,1.69896376132965,1.22102105617523,7.65052080154419,392.263993263245,0.080655999481678,1.68742859363556,0.9185471534729,4.42187738418579,40.9889869689941,157.68,41.7160797119141,0.59689736366272,-0.703916966915131,0.0492659956216812,5.03232908248901,15.699312210083,0.840790271759033,0.284000009298325,189.219177246094,0.0,0.360562384128571,,1.31037068367004,0.29023477435112,3.0,0.709765195846558,3.97224426269531
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,-0.235854759812355,34.9693794250488,0.0,0.0,0.0,61.4709987640381,0.38502025604248,0.0,0.0,7.78171069248934e-11,11.0727415084839,23.79,4.11792278289795,0.00706765288487077,0.0,0.0875321328639984,0.0,2.08110690116882,0.0,0.620500028133392,133.875015258789,0.0,0.0,23.7900009155273,0.0,0.615090787410736,0.0,0.384909212589264,0.0
+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%2C11H2,4.53839540481567,-0.239387154579163,27.9769287109375,3.46967554092407,2.27472257614136,4.26035499572754,288.267993927002,2.66864895820618,3.15866279602051,2.2895667552948,,29.5519638061523,30.71,29.3695545196533,0.0073405560106039,0.00651648081839085,,1.53261888027191,12.1555290222168,0.98254805803299,1.63359999656677,,0.0,0.0,,0.0,,0.0,,5.94784021377563
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.589121699333191,-0.207942187786102,12.1500825881958,0.335167527198792,0.179152488708496,1.79999995231628,96.0879974365234,3.66837406158447,0.174792468547821,0.0823979601264,1.83062148094177,8.0,0.0,8.0,0.0,0.0,0.0333030298352242,0.0,4.67120838165283,0.096225045621395,1.91530001163483,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.03527474403381
+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%2C1-3H3,2.40588784217834,-0.314977467060089,34.9688529968262,1.60089433193207,1.15230226516724,5.28979587554932,289.632992744446,1.3149209022522,1.76410114765167,0.910751640796661,3.8591639995575,31.3961486816406,46.61,24.7786617279053,-0.0641415268182755,0.222382694482803,0.0252335984259844,4.25141477584839,13.5734367370605,0.462558060884476,1.1467000246048,72.977165222168,0.0,0.0,46.6100006103516,0.200000002980232,0.120322786271572,2.0,0.87967723608017,3.47140550613403
+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%29,2.44198513031006,-0.325772821903229,31.9720726013184,1.7319929599762,0.842056930065155,3.99583768844604,250.21799659729,0.836676061153412,1.13996815681458,1.05641639232635,3.34240126609802,26.7566547393799,95.8,24.3329582214355,0.360099762678146,-0.304866284132004,0.046659529209137,3.74492192268372,11.2510347366333,0.453836262226105,0.914699971675873,106.776977539062,0.0,0.0,,0.0,0.189576238393784,0.0,0.810423791408539,3.67008090019226
+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%29,1.11445260047913,-0.333910256624222,34.970157623291,0.699345469474792,1.11230373382568,3.81096410751343,239.016994476318,2.78889989852905,0.889656066894531,0.341015696525574,1.65261781215668,32.6944198608398,45.06,20.7858657836914,-0.0297609008848667,0.108924016356468,0.0341002941131592,2.40685200691223,9.74972629547119,0.53787088394165,1.66999995708466,74.2734603881836,0.0,0.0,45.060001373291,0.0,0.164296254515648,0.0,0.835703730583191,2.42682385444641
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,2.15188241004944,-0.417630910873413,15.9979438781738,1.3444105386734,1.52066850662231,2.21453285217285,136.108996391296,0.430729687213898,1.88056206703186,0.915320217609406,1.69457316398621,11.7744693756104,20.23,11.3320922851562,-0.0120851658284664,-0.00141777843236923,0.0342285186052322,3.14734530448914,7.87793493270874,0.863500475883484,0.656300008296967,41.9245223999023,0.0,0.0,20.2299995422363,0.0,0.109999425709248,0.0,0.890000581741333,2.98719000816345
+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%2C1-2H3,3.59452939033508,-0.309416651725769,34.971061706543,1.83714950084686,2.22813415527344,4.56599283218384,339.502995491028,13.7522306442261,3.04332137107849,1.00972270965576,4.00743722915649,55.5998229980469,82.48,38.3745613098145,0.329808801412582,-0.25175353884697,0.0361914448440075,3.30192732810974,13.6315879821777,1.41261446475983,3.70840001106262,30.862024307251,1.0,1.5,82.4800033569336,0.0,0.0490919500589371,0.0,0.950908064842224,4.97243309020996
+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%29,2.00633978843689,-0.344735622406006,19.0012588500977,1.20643925666809,0.927522778511047,5.78566741943359,307.185991287231,5.93701934814453,1.21761894226074,0.56406170129776,4.01333427429199,29.4150581359863,41.82,27.0740013122559,0.0860730707645416,0.00443347822874784,0.0382112488150597,4.75006055831909,12.6327209472656,0.706757128238678,2.43659996986389,64.117790222168,0.0,0.0,41.8199996948242,0.0,0.0982758104801178,0.0,0.90172415971756,2.89777374267578
+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%29,1.67415964603424,-0.344065010547638,34.9688529968262,1.02911341190338,0.82417219877243,5.0,301.614992141724,2.27557229995728,0.906366407871246,0.438368439674377,2.62963938713074,33.9857559204102,61.69,26.4442329406738,0.21894645690918,-0.349236398935318,0.0495481714606285,6.37222766876221,11.2339496612549,0.539568066596985,1.50849997997284,183.030517578125,0.0,0.0,61.689998626709,0.25,0.318170249462128,1.0,0.681829750537872,2.74128437042236
+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%29,1.92604613304138,-0.284390568733215,31.9720726013184,1.23251724243164,1.01815342903137,5.26446294784546,222.21199798584,3.92634224891663,1.47036910057068,0.858242869377136,4.04750680923462,23.9276924133301,91.26,21.0014228820801,0.381152480840683,-0.371913105249405,0.0364612899720669,1.5,11.5337657928467,1.55484712123871,1.9815000295639,21.3235607147217,0.0,0.0,,0.0,0.040723130106926,0.0,0.959276854991913,2.72152900695801
+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%2C1-5H3,2.18896913528442,-0.374831587076187,15.9979314804077,1.27129185199738,1.35819792747498,4.4963264465332,258.167993545532,0.750648975372314,2.019127368927,0.611510455608368,4.91000843048096,23.4578647613525,55.84,22.4911079406738,-0.046521820127964,0.33311465382576,0.0369995124638081,6.67872285842896,12.5967149734497,0.65088826417923,0.866400003433228,75.6126937866211,0.0,0.16666667163372,55.8400001525879,0.200000002980232,0.123399987816811,2.0,0.87660002708435,3.14649605751038
+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%29,0.96049278974533,-0.325512439012527,15.9959230422974,0.639119148254395,0.40736648440361,5.77777767181396,206.139995574951,0.163296803832054,0.394677221775055,0.280723690986633,2.87814140319824,18.6289024353027,57.42,18.1595726013184,0.294630765914917,-0.179339334368706,0.0482262037694454,1.19055080413818,9.58385372161865,0.44160071015358,0.404100000858307,93.1988525390625,0.0,0.0,57.4199981689453,0.0,0.180908530950546,0.0,0.819091498851776,1.65579080581665
+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%29,1.76651644706726,-0.296695500612259,34.9688529968262,1.22604632377625,2.02742528915405,4.26666688919067,272.56299495697,5.05395364761353,2.00426173210144,0.592036783695221,2.60567140579224,34.0465621948242,57.37,30.0952663421631,0.407260537147522,-0.195565566420555,0.046368382871151,1.65096366405487,12.2618455886841,1.76937770843506,2.24810004234314,87.6478271484375,1.0,0.5,57.3699989318848,0.0,0.14234584569931,1.0,0.85765415430069,3.19294619560242
+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%2C13H2,3.21455359458923,-0.289559066295624,34.9688529968262,2.22136640548706,1.75826609134674,5.01925945281982,319.689992904663,3.12936091423035,2.29368257522583,1.28171324729919,3.97788190841675,33.1527061462402,54.5,29.308837890625,-0.0021117920987308,-0.0507647804915905,0.0414157472550869,0.685006737709045,14.2600069046021,0.928746819496155,1.76900005340576,75.7516555786133,0.0,0.0,,0.0,0.113063231110573,0.0,0.886936783790588,4.73718118667603
+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%29,1.81282818317413,-0.334130376577377,34.9688529968262,1.19936168193817,1.11066746711731,6.04640102386475,350.614990234375,4.15303659439087,1.081822514534,0.543087422847748,2.13137221336365,39.6767501831055,71.48,31.0220146179199,-0.0518971160054207,0.075936384499073,0.0283801611512899,5.04042720794678,12.9284105300903,0.733419120311737,2.0378999710083,120.478515625,0.0,0.200000002980232,,0.5,0.194859236478806,1.0,0.805140793323517,3.10441184043884
+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%29,1.07499957084656,-0.348026484251022,34.9701538085938,0.706988573074341,0.960093557834625,3.32409977912903,209.010994911194,2.88490223884583,0.797893106937408,0.341370403766632,1.8691577911377,29.559965133667,32.59,17.5679378509521,-0.00109663745388389,-0.022501839324832,0.0287960413843393,2.40685200691223,8.60137176513672,0.472573101520538,1.6985000371933,65.9130859375,,0.0,32.5900001525879,0.0,0.161760315299034,,0.838239669799805,2.21659779548645
+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%2C1-3H3,2.43346571922302,-0.31399068236351,19.0012626647949,1.55989801883698,1.31620895862579,7.57119989395142,389.223989486694,7.49719142913818,1.49905526638031,0.764832019805908,4.19458436965942,37.3239860534668,69.48,34.8451194763184,-0.061580378562212,0.0359046123921871,0.0329434797167778,5.81609010696411,15.9872226715088,0.684409618377686,2.73810005187988,52.6717376708984,0.0,0.57235711812973,69.4800033569336,0.0,0.0741272419691086,1.0,0.92587274312973,3.86300849914551
+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%29,1.98200595378876,-0.400744020938873,15.9979457855225,1.24642074108124,0.963741898536682,3.81096410751343,190.140995979309,1.54604351520538,1.29813599586487,0.787663698196411,2.10001277923584,16.8544330596924,61.27,16.3292026519775,0.186295419931412,-0.198853492736816,0.0402021855115891,3.53277564048767,9.95490550994873,0.433186739683151,-1.24339997768402,71.1999893188477,0.0,0.0,,0.0,0.134186923503876,0.0,0.865813076496124,2.90400981903076
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,13.7110996246338,-0.322603464126587,31.9750823974609,11.2262506484985,6.58407163619995,8.0,362.311002731323,17.085823059082,11.3550128936768,12.0262660980225,3.2553699016571,57.9097175598145,171.32,55.9487342834473,0.397346585988998,-0.366467952728271,0.0242009777575731,0.0,16.7507877349854,4.38178062438965,4.13350009918213,34.9453163146973,2.0,1.44224953651428,171.320007324219,0.0,0.0523348711431026,0.0,0.94766515493393,13.5658483505249
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,2.69311714172363,-0.267477780580521,34.9710578918457,1.10713028907776,2.4761700630188,5.77777767181396,288.541995048523,5.79461193084717,3.21433639526367,0.616293370723724,2.59903597831726,46.4004707336426,45.61,25.0254306793213,0.101045526564121,-0.0436875633895397,0.0249042902141809,3.20884418487549,12.8436946868896,1.22461128234863,2.40720009803772,16.9558963775635,0.0,0.0,45.6100006103516,0.0,0.0312404818832874,1.0,0.968759536743164,3.87249732017517
+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,2.1705105304718,-0.176254794001579,34.970157623291,1.30794787406921,1.19823515415192,3.44250011444092,295.087993621826,4.83911991119385,1.44020092487335,0.587034225463867,2.02959322929382,36.8654594421387,51.56,27.2881927490234,-0.0761639997363091,-0.050009161233902,0.0268988721072674,5.29643678665161,11.675443649292,0.571664392948151,2.19980001449585,8.491135597229,0.0,0.0,,0.0,0.0136735355481505,0.0,0.986326456069946,3.36758232116699
+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%29,2.70903849601746,,,1.62452936172485,2.14605331420898,4.9886622428894,328.220994949341,0.83192640542984,2.999183177948,0.939735293388367,2.49442744255066,35.2145195007324,163.42,34.9408378601074,-0.0313447676599026,0.0448005571961403,0.0310388561338186,6.35979080200195,13.5449914932251,1.35506510734558,-0.91210001707077,95.0836563110352,0.0,0.0,140.059997558594,3.1143274307251,0.162675276398659,6.0,0.837324738502502,3.63772749900818
+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%2C1-2H3,3.14340925216675,-0.31130176782608,34.969856262207,2.2006471157074,2.27008318901062,5.51770114898682,371.133990287781,12.7513265609741,2.46572494506836,1.0022120475769,5.75445413589478,43.7489128112793,35.53,33.5639343261719,0.089429996907711,-0.0248885825276375,0.0312039125710726,5.31624794006348,16.1278419494629,1.76344215869904,3.57089996337891,64.0419616699219,,0.200000002980232,35.5299987792969,0.0,0.0977277681231499,1.0,0.90227222442627,4.81392240524292
+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%2C1-3H3,2.66143131256104,-0.387405514717102,34.9688529968262,1.82313895225525,3.23851037025452,4.73338222503662,285.648993492126,3.61190032958984,3.0693359375,1.1090407371521,4.15854215621948,30.5671863555908,50.94,25.4747428894043,-0.0216099880635738,0.0330466330051422,0.0400459989905357,0.333333343267441,13.8732557296753,2.06355404853821,1.90050005912781,42.7210540771484,0.0,0.0,,0.0,0.0715255737304688,0.0,0.928474426269531,4.57131814956665
+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%2C6H2,2.91507625579834,-0.342840045690536,34.970157623291,1.63957619667053,1.46335124969482,2.88000011444092,289.056993484497,0.765975058078766,2.32610321044922,1.09604012966156,3.84271860122681,37.0544090270996,49.17,27.4227561950684,-0.036921925842762,0.112313844263554,0.0440840125083923,1.65096366405487,11.7990818023682,0.781547605991364,0.875199973583221,37.2208442687988,0.0,0.5,,0.0,0.0731764137744904,0.0,0.926823616027832,3.77241659164429
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,2.09586048126221,,,1.16360104084015,2.21410799026489,4.0,265.141997337341,2.56128025054932,2.25105738639832,0.720294833183289,2.59195876121521,33.0105018615723,115.41,32.4600944519043,0.348315328359604,-0.233015611767769,0.0309513341635466,1.65096366405487,11.2868919372559,1.22706735134125,1.6003999710083,34.6783485412598,1.0,1.5,103.730003356934,0.5,0.0710205659270287,2.0,0.928979456424713,4.47626686096191
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,2.82641243934631,-0.26749187707901,31.9720726013184,1.89902973175049,0.930532336235046,3.59183669090271,194.193997383118,0.0965966433286667,1.62101149559021,0.932142496109009,1.97652459144592,21.2622108459473,45.61,18.1702175140381,0.13592617213726,-0.0589711889624596,0.0244505237787962,0.5,10.1073045730591,0.332189947366714,-0.310799986124039,26.9327011108398,0.0,0.0,45.6100006103516,0.0,0.0534925721585751,1.0,0.946507453918457,3.62861251831055
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,-0.125714510679245,78.9185180664062,0.0,0.0,,162.820997238159,3.31604099273682,0.0,0.0,0.810129880905151,62.6835975646973,0.0,12.5561504364014,0.031750425696373,0.0,0.0297142062336206,0.0,4.80909824371338,1.4578629732132,1.82099997997284,22.0140552520752,0.0,0.0,0.0,0.0,0.0757184252142906,0.0,0.924281597137451,0.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,1.04569065570831,-0.227811336517334,34.9720077514648,0.757674813270569,1.43480038642883,2.5,227.884994506836,6.71120834350586,1.4123170375824,0.24280709028244,1.85234868526459,42.2110023498535,12.89,19.1393203735352,-0.0379353202879429,0.115531235933304,0.0151340449228883,0.5,8.2148380279541,1.90415191650391,2.59060001373291,8.42339515686035,0.0,0.0,,0.0,0.0226041525602341,0.0,0.977395832538605,1.79692077636719
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,1.43757474422455,-0.243695974349976,31.9743118286133,0.721085786819458,1.66264796257019,9.58579921722412,336.334999084473,4.41924476623535,1.13448333740234,0.427973181009293,4.05900907516479,43.9210891723633,159.7,34.3384819030762,0.20611684024334,-0.0712106227874756,0.0368268042802811,1.17598414421082,15.0960817337036,1.16998076438904,2.10220003128052,97.4348678588867,0.0,0.16666667163372,159.699996948242,0.16666667163372,0.121523387730122,2.0,0.878476619720459,3.97332954406738
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.756208419799805,-0.38532742857933,15.9987030029297,0.424472123384476,0.367900490760803,2.21453285217285,144.08499622345,0.430204808712006,0.404318660497665,0.131597489118576,1.97392392158508,13.3234071731567,46.53,12.3283681869507,0.106573946774006,-0.161003842949867,0.0467076376080513,2.38110160827637,6.07311105728149,0.17838516831398,0.655900001525879,86.1106491088867,0.0,0.0,46.5299987792969,0.25,0.252175837755203,1.0,0.747824192047119,1.30935895442963
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,-0.14991594851017,34.9710578918457,0.0,0.0,,118.369997024536,2.6153359413147,0.0,0.0,0.809782207012177,27.1382598876953,0.0,8.85521221160889,0.0365601144731045,0.0,0.0306878555566072,0.0,3.97903060913086,0.841697573661804,1.6172000169754,20.6932125091553,0.0,0.0,0.0,0.0,0.0725431963801384,0.0,0.927456796169281,0.0
+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%29,2.12812280654907,-0.302525997161865,31.9720726013184,1.27753162384033,1.23224484920502,4.23140478134155,264.224996566772,1.02333450317383,1.48014712333679,0.815415441989899,3.21249914169312,28.1166439056396,106.35,29.893159866333,0.152023047208786,-0.183246836066246,0.040933009237051,2.60639142990112,11.0421352386475,0.870458662509918,-1.01160001754761,129.334045410156,0.0,0.0,106.349998474121,0.5,0.248964637517929,2.0,0.751035332679749,3.15368890762329
+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%2C1-4H3,3.13783168792725,-0.282065600156784,31.9730739593506,2.4225537776947,1.84358870983124,5.48960304260254,385.293992996216,12.4693737030029,2.78801798820496,1.64914071559906,5.28790044784546,46.6746520996094,97.63,35.5846214294434,-0.0663617625832558,0.26993465423584,0.0212780237197876,15.1628198623657,15.4648294448853,1.16746771335602,3.53119993209839,122.257957458496,0.0,0.0,,0.16666667163372,0.184787631034851,2.0,0.815212368965149,4.34520292282104
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.38137316703796,-0.204267740249634,34.9739570617676,1.95223665237427,4.48108768463135,1.5625,284.783992767334,17.3339004516602,6.42127370834351,0.998824298381805,2.06604957580566,58.2765197753906,0.0,23.7104244232178,-0.149364098906517,-0.0746820494532585,0.0105708846822381,9.1254653930664,10.2674617767334,1.30930733680725,4.16340017318726,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.8567099571228
+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%29,4.58054256439209,-0.335365861654282,34.9688529968262,3.05255317687988,2.31317949295044,4.15879011154175,331.718994140625,0.698060274124146,3.3968391418457,1.60999727249146,3.76611876487732,39.1094207763672,78.2,31.7864189147949,0.294597148895264,-0.258606433868408,0.0266654565930367,6.71446418762207,14.6855134963989,0.988576531410217,0.835500001907349,98.164810180664,0.0,0.0,,0.25,0.15732504427433,1.0,0.842674970626831,6.12692928314209
+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%29,0.526973247528076,-0.34249871969223,15.9987077713013,0.200148522853851,0.224165916442871,6.1875,188.101996421814,0.0813390389084816,0.223265647888184,0.0807488411664963,2.89206528663635,17.7633590698242,110.56,15.5468530654907,0.0140708051621914,-0.213020637631416,0.0611055940389633,1.65096366405487,7.7986364364624,0.150623053312302,-0.285199999809265,199.217620849609,0.0,0.0,110.559997558594,0.25,0.391979038715363,0.0,0.608020961284637,1.00571620464325
+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%2C1-2H3,1.92286026477814,-0.361399173736572,15.995922088623,1.19927704334259,1.93594992160797,3.0625,212.162994384766,4.85585308074951,2.15356278419495,0.683928191661835,2.75494360923767,18.5489387512207,40.46,18.6641845703125,-0.0228597111999989,0.000379105564206839,0.05336544662714,1.53261888027191,10.0132293701172,1.06573784351349,2.20359992980957,131.131896972656,0.0,0.0,40.4599990844727,0.100000001490116,0.261813402175903,0.0,0.738186597824097,3.17798519134521
+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%29,1.32265496253967,-0.26040056347847,34.9693794250488,0.715730845928192,0.606863439083099,5.03999996185303,213.586996078491,0.221370249986649,0.84347414970398,0.528456151485443,3.67228674888611,24.5126934051514,69.19,18.6135902404785,0.350153028964996,-0.387172669172287,0.039050318300724,3.39504766464233,10.2603712081909,0.791864573955536,0.470499992370605,49.6862525939941,0.0,0.0,,0.0,0.0916466042399406,0.0,0.908353388309479,1.75650143623352
+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%2C1-2H3,3.59800577163696,-0.310028165578842,78.9193344116211,2.79886937141418,2.83225297927856,5.79561042785645,486.053990364075,13.3582935333252,3.18116474151611,1.34226477146149,4.1548867225647,117.199577331543,59.32,43.1319961547852,-0.00556599581614137,0.081038810312748,0.0269611459225416,7.59643507003784,18.6054344177246,2.54304909706116,3.65490007400513,102.296264648438,0.0,0.200000002980232,59.3199996948242,0.0,0.136950463056564,1.0,0.863049566745758,5.32317113876343
+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%2C1-2H3,2.40479063987732,,,1.59360158443451,1.29876804351807,5.25,333.160991668701,0.0331239998340607,1.8911052942276,0.937587320804596,2.96895241737366,33.0439605712891,120.9,28.9563312530518,0.0322883389890194,-0.0117731476202607,0.0225632395595312,6.08364343643188,13.0916547775269,0.641170024871826,-0.181999996304512,19.8803901672363,0.0,0.0,97.5400009155273,1.44224953651428,0.0330667831003666,4.0,0.966933190822601,3.28121733665466
+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%2C1-2H3,4.34345674514771,-0.349231123924255,31.9730739593506,2.91153860092163,4.90544033050537,3.02958583831787,305.231998443604,3.32187080383301,4.91610479354858,2.15002489089966,2.62462162971497,40.3637847900391,123.04,40.1371078491211,0.44041919708252,-0.508147478103638,0.0437002032995224,4.24264049530029,12.8878450393677,2.5055718421936,1.82260000705719,142.006484985352,1.0,0.5,,0.25,0.21187050640583,2.0,0.788129508495331,8.28730201721191
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.474321842193604,-0.360429763793945,15.9949169158936,0.308288514614105,0.197177410125732,1.79999995231628,102.071997642517,0.127020955085754,0.155508920550346,0.0569202154874802,1.76636528968811,9.13445663452148,46.25,8.49827766418457,-0.00484593026340008,-0.00194008101243526,0.059483990073204,0.333333343267441,4.33396482467651,0.17076064646244,-0.356400012969971,94.3027038574219,0.0,0.0,46.25,0.0,0.296322911977768,0.0,0.70367705821991,0.893088161945343
+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%2C1H3,2.80981612205505,-0.31495663523674,34.9693794250488,1.77165150642395,1.37785613536835,2.87970614433289,261.644995689392,1.99515628814697,2.3014349937439,1.07084047794342,2.46866989135742,33.5239028930664,76.54,25.1182308197021,0.0792026743292809,0.179964393377304,0.0294138453900814,4.42733764648438,10.6768608093262,0.646127700805664,1.41250002384186,81.4758377075195,0.0,0.0,,0.200000002980232,0.179052472114563,2.0,0.820947527885437,3.47922301292419
+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%2C1-3H3,2.27128291130066,-0.374778240919113,16.0062847137451,1.29280471801758,1.17084240913391,3.62130188941956,260.163993835449,0.810360014438629,1.79791593551636,0.69880086183548,3.53547978401184,23.8178520202637,59.08,24.0172805786133,-0.00527224410325289,0.303887844085693,0.0360979102551937,4.25141477584839,11.8807916641235,0.567105054855347,0.900200009346008,103.938194274902,0.0,0.16666667163372,,0.200000002980232,0.197337612509727,2.0,0.802662372589111,3.13614439964294
+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%29,2.782062292099,-0.358425915241241,34.970157623291,1.86355423927307,2.42541885375977,3.36596059799194,285.064992904663,0.339073300361633,2.76627659797668,0.898856818675995,2.08285427093506,36.3344345092773,52.82,24.9000301361084,-0.0435420349240303,-0.00631338218227029,0.0401538498699665,4.83240985870361,12.2996616363525,1.19112622737885,0.582300007343292,126.023735046387,0.0,0.0,52.8199996948242,0.142857149243355,0.225528195500374,0.0,0.774471819400787,4.62678146362305
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.725598752498627,-0.36041197180748,15.9949169158936,0.430706411600113,0.69114488363266,1.70414197444916,112.086997032166,3.00363564491272,0.549603521823883,0.136375516653061,2.53621363639832,9.77446937561035,20.23,9.33209228515625,-0.0144942896440625,0.00738464342430234,0.0406124927103519,1.65096366405487,5.67926454544067,0.363210737705231,1.73310005664825,56.3760185241699,0.0,0.0,20.2299995422363,0.0,0.173997208476067,0.0,0.826002776622772,1.49049186706543
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,1.85645461082458,-0.303382873535156,14.0050935745239,1.37801265716553,0.835825800895691,2.20415234565735,198.163995742798,0.405641615390778,1.06333565711975,0.744451701641083,2.49088501930237,17.079963684082,64.93,18.6647415161133,-0.0116993337869644,-0.0403198376297951,0.050516851246357,5.5365195274353,8.64336585998535,0.488216191530228,-0.636900007724762,74.5146484375,0.0,0.0,,0.0,0.158462285995483,0.0,0.841537714004517,2.660893201828
+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%29,1.08266484737396,-0.293244421482086,78.9183349609375,0.794103801250458,0.777153849601746,3.96000003814697,248.014995574951,0.692390382289886,0.640596330165863,0.357253581285477,1.83395254611969,59.5270042419434,41.57,21.5350666046143,-0.0171118266880512,0.130103036761284,0.0352866090834141,0.965489387512207,9.53707218170166,0.547590792179108,0.832099974155426,62.6286811828613,0.0,0.0,41.5699996948242,0.0,0.132510498166084,1.0,0.867489516735077,2.18402051925659
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.2160941362381,-0.349194437265396,15.9989643096924,0.584344267845154,0.464261829853058,3.515625,160.083995819092,0.00504099996760488,0.732688903808594,0.368961304426193,2.52155923843384,15.0978765487671,44.76,14.3246440887451,0.249255999922752,-0.252439826726913,0.035785648971796,2.38110160827637,7.57215070724487,0.414266437292099,-0.0710000023245811,74.5704803466797,0.0,1.19055080413818,44.7599983215332,0.0,0.172065168619156,1.0,0.827934861183167,1.58915197849274
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,2.06066012382507,-0.348017334938049,14.003077507019,1.45710682868958,1.70710682868958,1.79999995231628,98.0839977264404,4.32681608200073,2.06066012382507,0.5,1.5358624458313,8.35998821258545,0.0,8.66474056243896,0.0183147843927145,0.00603675283491611,0.0302427839487791,0.0,6.24264049530029,1.70710682868958,-2.08010005950928,0.0,0.0,0.0,,0.0,0.0,0.0,1.0,2.91421365737915
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,-0.173516392707825,34.9720077514648,0.0,1.94381725788116,3.0,165.833995819092,5.75616073608398,0.0,0.0,0.864739656448364,36.8510131835938,0.0,12.8069496154785,-0.104592353105545,0.0697282329201698,0.0117880180478096,1.0,5.69027423858643,0.857142865657806,2.39919996261597,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.71428573131561
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.294998288154602,-0.32415696978569,31.972677230835,0.167138949036598,0.444746911525726,5.53086423873901,152.13399887085,0.946145296096802,0.195091232657433,0.0954124182462692,3.56001710891724,18.3966674804688,79.48,14.0557765960693,0.0902719870209694,0.0347242802381516,0.0426542013883591,0.333333343267441,6.97463417053223,0.314686119556427,0.972699999809265,88.6271133422852,0.0,0.0,79.4800033569336,0.0,0.232493728399277,0.0,0.767506301403046,1.40790450572968
+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%2C1-3H3,2.07447123527527,-0.387899845838547,34.9688529968262,1.34212267398834,1.87243902683258,4.4963264465332,277.625993728638,2.34794330596924,1.86849462985992,0.743900299072266,4.67070817947388,30.3416557312012,60.17,25.1389274597168,-0.0349109284579754,0.091221734881401,0.0376786217093468,2.10257887840271,12.814884185791,1.84972977638245,1.53229999542236,48.8034057617188,0.0,0.0,60.1699981689453,0.0,0.0872043147683144,0.0,0.912795662879944,3.476322889328
+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%2C1-2H3,3.29991459846497,-0.310028731822968,34.969856262207,2.28256034851074,2.40368151664734,5.79561042785645,397.151989936829,11.8122816085815,2.63956999778748,1.07736527919769,3.76804542541504,46.1089019775391,59.32,35.7301216125488,-0.000114276852400508,0.0854881331324577,0.0336079522967339,7.59643507003784,16.9452991485596,1.80074167251587,3.4368999004364,102.910339355469,0.0,0.200000002980232,59.3199996948242,0.0,0.146568641066551,1.0,0.853431344032288,5.04648208618164
+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%2C1-2H3,4.12775993347168,-0.347426176071167,31.9730739593506,2.71691417694092,4.74324178695679,3.55555558204651,305.235999107361,0.72948682308197,4.57761096954346,1.82020795345306,2.66787624359131,40.3092918395996,133.44,40.5249900817871,0.293909937143326,-0.354140281677246,0.0485010109841824,2.38110160827637,12.9795970916748,2.45992827415466,0.854099988937378,63.3549346923828,,0.5,130.029998779297,0.0,0.111309722065926,1.0,0.888690292835236,8.13727188110352
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,1.89851129055023,-0.267503768205643,31.9720726013184,1.3264023065567,0.913992822170258,7.03999996185303,194.193997383118,3.98361682891846,1.32603025436401,0.772484064102173,4.64518022537231,21.2622108459473,45.61,17.1702175140381,0.144861578941345,-0.0708579793572426,0.0229664761573076,0.908560276031494,10.8562278747559,1.04010343551636,1.99590003490448,29.7142887115479,0.0,0.0,45.6100006103516,0.0,0.0550497025251389,1.0,0.9449502825737,2.49090623855591
+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%2C1-3H3,3.59945678710938,-0.315378755331039,31.9725723266602,2.37747883796692,1.70890617370605,5.09342575073242,379.24499130249,7.99701833724976,2.67664432525635,1.67750775814056,4.82429790496826,41.9068870544434,76.85,34.9095115661621,-0.0241425950080156,0.236136689782143,0.0485101044178009,15.1628198623657,15.1015119552612,1.09606504440308,2.82789993286133,215.337097167969,0.0,0.0,,0.0,0.299378454685211,1.0,0.700621545314789,4.59855556488037
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.89577466249466,,,0.58013653755188,0.535280406475067,3.5,210.080995559692,1.27938723564148,0.532125055789948,0.238571837544441,3.76030254364014,20.7267780303955,137.46,18.8193511962891,0.0253361593931913,-0.00217214855365455,0.0229279696941376,1.5,7.02318143844604,0.335410207509995,-1.1311000585556,0.0,0.0,0.0,102.419998168945,3.1143274307251,0.0,6.0,1.0,1.51975381374359
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.517270445823669,-0.287472993135452,34.970157623291,0.284269422292709,0.504617691040039,4.44444465637207,213.919996261597,1.06750226020813,0.386088639497757,0.146458253264427,3.01781415939331,35.1737976074219,54.57,24.6407566070557,0.545852959156036,-0.253500878810883,0.0416450649499893,0.0,7.6492862701416,0.553819298744202,1.03320002555847,66.2688827514648,1.0,1.5,54.5699996948242,0.0,0.149710029363632,1.0,0.85029000043869,1.21125984191895
+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%29,2.97998738288879,,,2.0638587474823,1.99808990955353,10.0017232894897,470.290987014771,9.34219264984131,1.90088188648224,1.10510015487671,9.21378803253174,45.4522171020508,48.78,41.8478088378906,0.177283003926277,0.0135939018800855,0.0344924256205559,2.6993362903595,19.0046310424805,1.96494150161743,3.05649995803833,48.4658737182617,0.0,0.0,,0.0,0.0512352809309959,0.0,0.948764741420746,5.05960083007812
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,-0.100000001490116,31.073802947998,0.0,0.0,0.015625,123.896003723145,10.1531448364258,0.0,0.0,,26.601655960083,54.36,39.9024810791016,0.0,0.0,,0.0,5.36656332015991,12.960000038147,-3.18639993667603,,0.0,0.0,,0.0,,0.0,,38.8800010681152
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.303045749664307,-0.1925930082798,34.9701538085938,0.0,0.0,4.0,106.938997268677,2.30493116378784,0.0,0.0,0.750237047672272,20.4255065917969,0.0,7.90347480773926,0.0113530382514,-0.0365978591144085,0.0292602945119143,0.0,4.12959432601929,0.0,1.51820003986359,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.534522473812103
+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%29,10.8400774002075,-0.386137217283249,16.0083618164062,7.5932936668396,6.3322696685791,11.4667711257935,826.531978607178,0.00116281001828611,9.326904296875,4.62508964538574,,75.2025527954102,182.42,78.3025741577148,-0.0454118326306343,-0.134347945451736,,0.0,39.455982208252,3.23596811294556,-0.0340999998152256,,0.0,6.05961799621582,,0.607379555702209,,1.0,,14.2921676635742
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,1.15422284603119,,,0.676073610782623,0.878476858139038,3.25,222.091995239258,2.58309173583984,0.983613908290863,0.311330437660217,3.33310198783875,21.7267780303955,137.46,19.8193511962891,0.0294029656797647,0.0129863806068897,0.0134881697595119,3.53277564048767,7.94583129882812,0.440438449382782,1.60720002651215,0.0,0.0,0.0,102.419998168945,3.1143274307251,0.0,6.0,1.0,1.94183719158173
+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%2C1-4H3,4.0403413772583,-0.381147384643555,31.9720726013184,2.33313965797424,1.66449368000031,6.57439422607422,298.257994651794,0.0331604108214378,2.72431468963623,1.68657195568085,4.55250692367554,30.8111476898193,81.03,27.0554981231689,-0.121960677206516,-0.177381709218025,0.0232533682137728,6.38240623474121,15.078501701355,1.03424668312073,0.182099997997284,79.1712417602539,0.0,0.0,81.0299987792969,0.25,0.13351534307003,2.0,0.866484642028809,4.98520183563232
+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%2C1-7H3,2.08273434638977,-0.378050208091736,15.9969291687012,1.06205248832703,1.66695773601532,13.1944446563721,276.205992698669,4.82988548278809,1.53779053688049,0.934358060359955,5.17355918884277,24.3234062194824,35.53,22.6604595184326,0.0441020168364048,0.0228212457150221,0.0271566454321146,1.57367265224457,15.439923286438,1.58550930023193,2.19770002365112,55.3417472839355,0.0,0.0833333358168602,35.5299987792969,0.0,0.0764528885483742,1.0,0.923547089099884,3.64492082595825
+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%29,0.89448881149292,-0.261067926883698,34.9688529968262,0.660433828830719,0.673308968544006,3.70370364189148,187.564995765686,0.81396484375,0.459647655487061,0.272253513336182,1.68771731853485,22.2071990966797,32.34,16.1147556304932,0.191924899816513,-0.0961920469999313,0.0312297139316797,0.965489387512207,8.29875659942627,0.541565895080566,0.902199983596802,48.7167167663574,0.0,0.0,32.3400001525879,0.0,0.10863795876503,1.0,0.891362071037292,1.75364923477173
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,-0.18513411283493,34.9701538085938,0.0,0.0,0.0,82.9169979095459,1.15111446380615,0.0,0.0,0.569903910160065,18.4255065917969,0.0,5.90347480773926,0.0174320582300425,0.0,0.0443972088396549,0.0,2.97489356994629,0.0,1.07290005683899,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+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%2C1-2H3,2.09565162658691,-0.287458896636963,34.9720077514648,1.43395364284515,1.72501111030579,4.23140478134155,356.89199256897,7.48186588287354,1.88407516479492,0.720889091491699,2.588787317276,58.5993041992188,54.57,37.5442314147949,0.544003784656525,-0.2851822078228,0.0294894073158503,5.08567523956299,13.0717735290527,0.804750144481659,2.73530006408691,78.0586853027344,1.0,1.5,54.5699996948242,0.0,0.131393551826477,1.0,0.868606448173523,3.59411907196045
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.805660843849182,-0.385966002941132,15.9979429244995,0.366929084062576,0.616456806659698,1.4693877696991,112.086997032166,3.00363564491272,0.658118009567261,0.165854141116142,2.33235263824463,9.77446937561035,20.23,9.33209228515625,0.00621890975162387,-0.0118222991004586,0.0446937046945095,2.38110160827637,5.67926454544067,0.344576835632324,1.73310005664825,54.0341567993164,0.0,0.0,20.2299995422363,0.0,0.157179027795792,0.0,0.842821002006531,1.43949389457703
+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%2C1-5H3,2.43437957763672,-0.340750515460968,34.969856262207,1.6330189704895,2.1981954574585,4.30839014053345,327.081992149353,5.4256386756897,2.45004916191101,0.932654917240143,3.64088249206543,40.4688911437988,57.26,29.422477722168,0.10136341303587,0.00276576145552099,0.023786136880517,6.86643552780151,14.7491464614868,2.20462489128113,2.32929992675781,61.8638916015625,0.0,0.16666667163372,,0.0,0.104810059070587,1.0,0.895189940929413,3.63718104362488
+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%2C22H2,3.59393405914307,-0.3133285343647,34.969856262207,2.21415400505066,2.51486754417419,4.54321002960205,433.119990348816,9.71070289611816,3.62379121780396,1.25060284137726,1.85686564445496,58.7799453735352,103.91,41.481071472168,-0.0919504836201668,0.177783161401749,0.0398468673229218,8.22002506256104,14.1694602966309,1.31652355194092,3.11619997024536,118.479072570801,0.0,0.0,,0.0,0.17296539247036,1.0,0.827034592628479,4.86111354827881
+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%29,2.23681163787842,-0.344359338283539,34.9688529968262,1.30607664585114,1.27839088439941,8.62809944152832,483.633985519409,24.0933723449707,1.45984244346619,0.602151036262512,5.26105308532715,55.5469589233398,83.64,42.2633094787598,0.337180703878403,-0.0583386234939098,0.0426082164049149,8.71950435638428,15.8044118881226,0.88196462392807,4.90850019454956,241.148818969727,0.0,0.333333343267441,83.6399993896484,0.25,0.334427773952484,0.0,0.665572226047516,3.57955932617188
+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%29,2.73532772064209,-0.316738575696945,14.0112638473511,1.77255725860596,0.102062076330185,24.0,314.246994018555,22.7433605194092,0.0721687823534012,1.13911056518555,4.03830432891846,27.5199165344238,140.41,25.6618518829346,0.112157717347145,-0.0243804603815079,0.0479234531521797,0.0500000007450581,15.9684085845947,0.144337564706802,-4.76900005340576,70.332405090332,0.0,0.0,135.830001831055,0.0,0.105882756412029,0.0,0.89411723613739,4.19156122207642
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.858864784240723,-0.348282009363174,15.9949169158936,0.538210809230804,0.100000001490116,2.22222232818604,102.071997642517,1.26202750205994,0.106066018342972,0.341227769851685,1.77221941947937,9.13445663452148,32.59,8.66446208953857,0.0312913693487644,-0.00867316219955683,0.0495535768568516,0.0,4.92996120452881,0.0707106813788414,-1.12339997291565,95.7099151611328,0.0,0.0,,0.0,0.281022101640701,0.0,0.718977868556976,1.35281479358673
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,2.19068694114685,-0.31248414516449,34.971061706543,1.51746463775635,2.60245728492737,3.49519896507263,315.480996131897,10.2886981964111,2.49464178085327,0.818833470344543,2.34993028640747,53.5998229980469,82.48,36.3745613098145,0.367950886487961,-0.305433213710785,0.0284796953201294,3.30192732810974,12.2173748016357,1.41261446475983,3.20760011672974,36.8364028930664,1.0,1.5,,0.0,0.0775628536939621,0.0,0.922437131404877,4.85276556015015
+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%2C1-2H3,2.85938143730164,-0.259612262248993,34.970157623291,1.79836523532867,1.84699952602386,4.34567880630493,377.114993095398,0.58125376701355,2.5528392791748,1.00670182704926,4.13444900512695,51.3207092285156,94.37,39.8184700012207,0.349033504724503,-0.345245897769928,0.0396110974252224,7.00029993057251,13.8193988800049,1.37206614017487,0.762399971485138,150.124038696289,0.0,0.0,,0.595275402069092,0.214414238929749,3.0,0.785585761070251,3.87579941749573
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,2.87352848052979,-0.313254207372665,31.9751644134521,2.05656957626343,2.93629193305969,1.70132327079773,200.195999145508,0.139875993132591,3.81399273872375,0.98984706401825,2.65983986854553,27.3533821105957,85.04,28.9047393798828,0.0306772291660309,-0.144587486982346,0.0191975776106119,1.0,7.78142642974854,1.28307926654816,-0.374000012874603,156.719192504883,0.0,0.0,,1.62865054607391,0.428494364023209,4.0,0.571505606174469,4.37070941925049
+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%29,1.07780790328979,-0.325496584177017,34.9693794250488,0.538180232048035,0.483002573251724,4.88888883590698,201.567995071411,3.41030097007751,0.584433495998383,0.276656687259674,1.67892324924469,23.6216793060303,41.82,17.2803840637207,0.169149279594421,-0.0679980739951134,0.0382182151079178,1.98270320892334,8.82332038879395,0.540044903755188,1.84669995307922,64.7698669433594,0.0,0.0,41.8199996948242,0.0,0.12820890545845,0.0,0.871791064739227,1.60915231704712
+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%2C1-2H3,2.34814858436584,-0.267500817775726,34.9688529968262,1.39078009128571,1.14199006557465,4.81663513183594,241.657996177673,7.66016340255737,1.40148568153381,0.839963138103485,2.19612693786621,30.9749641418457,45.61,22.121955871582,0.143806740641594,-0.082731194794178,0.0258158799260855,0.793700516223907,11.1448211669922,0.530440151691437,2.76769995689392,24.4186668395996,0.0,0.0,45.6100006103516,0.0,0.0444417148828506,1.0,0.95555830001831,3.53200483322144
+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%2C1-2H3,1.45283901691437,-0.314549595117569,15.9999361038208,0.817119419574738,0.571114242076874,6.11999988555908,264.147993087769,1.54380619525909,0.732654929161072,0.387391597032547,4.59189653396606,24.6468143463135,78.9,22.9888286590576,0.116195566952229,0.202155575156212,0.0442913584411144,4.32963848114014,11.3802108764648,0.286596477031708,1.24249994754791,166.755081176758,0.0,0.608220219612122,78.9000015258789,0.512992799282074,0.280173599720001,3.0,0.719826400279999,2.26876330375671
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,1.00931572914124,,,0.667389750480652,0.654698491096497,3.5,216.068996429443,2.74631190299988,0.652071237564087,0.266233772039413,2.30489683151245,21.8067417144775,147.18,20.3978710174561,0.38452285528183,-0.391737699508667,0.0333475880324841,0.0,7.25409173965454,0.400000005960464,-1.65719997882843,0.0,0.0,0.0,,3.1143274307251,0.0,6.0,1.0,1.6722936630249
+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%29,2.94604754447937,-0.328225016593933,31.9720726013184,1.62337851524353,0.851616382598877,1.75999999046326,194.197998046875,0.00383161008358002,1.36096084117889,1.03595471382141,1.77123928070068,21.2077178955078,69.81,20.3366813659668,-0.0122238481417298,0.0627132728695869,0.0430005304515362,3.30192732810974,8.60305976867676,0.34552201628685,-0.0619000010192394,27.3024044036865,0.0,0.0,,0.0,0.0640396475791931,0.0,0.935960352420807,3.66204619407654
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.94701474905014,-0.324189305305481,31.972677230835,0.480935782194138,0.739745199680328,5.48096895217896,206.161997795105,0.283662766218185,0.80246776342392,0.123080663383007,3.92316269874573,23.5311241149902,99.79,18.8864231109619,0.0755857601761818,0.117517948150635,0.0374115481972694,1.31037068367004,9.33009624481201,0.447005808353424,0.532599985599518,120.46085357666,0.0,0.0,99.7900009155273,0.16666667163372,0.236625880002975,1.0,0.763374149799347,1.8198299407959
+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%29,1.56766033172607,-0.343953132629395,31.9730739593506,0.95037716627121,0.662158608436584,7.90842866897583,328.28999710083,6.1931300163269,0.850423991680145,0.393195003271103,5.13119602203369,38.7933349609375,185.96,28.6616039276123,0.554872155189514,-0.386142015457153,0.0500415302813053,4.32350397109985,13.4924612045288,0.479077249765396,2.48860001564026,134.296524047852,0.0,0.090909093618393,185.960006713867,0.090909093618393,0.233602464199066,0.0,0.766397535800934,2.47907018661499
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,-0.394532114267349,16.0059242248535,0.0,0.0,0.0,28.0099992752075,0.781632781028748,0.0,0.0,0.430181533098221,2.77446913719177,17.07,1.33209192752838,0.0,0.0,0.0642285570502281,0.0,1.11535501480103,0.0,-0.884100019931793,109.358840942383,0.0,0.0,17.0699996948242,0.0,0.375553011894226,1.0,0.624446988105774,0.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,8.20345878601074,-0.322603613138199,31.9740753173828,5.30291700363159,4.59107398986816,7.875,267.272001266479,13.6434192657471,7.70150947570801,5.70128536224365,3.28550243377686,40.5826110839844,110.96,36.3139381408691,0.203384175896645,-0.193389430642128,0.0233497321605682,0.0,13.4536924362183,4.52800750732422,3.69370007514954,4.87593173980713,1.0,0.5,110.959999084473,0.0,0.00914398953318596,0.0,0.990855991840363,8.61229228973389
+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%2C1-2H3,2.55548405647278,,,1.68630254268646,0.750617384910583,8.71005916595459,340.205991744995,0.86694723367691,0.984640419483185,1.02587997913361,4.59047269821167,31.3667907714844,117.94,29.5425109863281,-0.0165358185768127,-0.00755815440788865,0.0275943875312805,4.64039134979248,15.1030654907227,0.420629739761353,0.931100010871887,44.1412010192871,0.0,0.0,94.5800018310547,2.07621812820435,0.0616252757608891,5.0,0.938374698162079,3.82730865478516
+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%2C1-3H3,6.01271295547485,,,4.43105220794678,4.47846221923828,3.51734066009521,471.699988365173,10.396110534668,7.35136604309082,2.89141702651978,3.97590279579163,49.4029502868652,203.05,42.6053047180176,-0.00809720903635025,-0.364670753479004,0.0577136278152466,33.2407188415527,19.0305862426758,2.07464027404785,-3.22429990768433,324.808776855469,0.0,0.0,201.850006103516,6.59288120269775,0.437845766544342,3.0,0.562154233455658,7.38569402694702
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv
index 9570919..f37a9bf 100644
--- a/cv/data/csv/LOAEL_constitutional.csv
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -1,440 +1,440 @@
-SMILES,AMR,ALogp2,nAtom,nAtomP,nAtomLC,ALogP,nRotB,nB,MLogP,XLogP
-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%2C4-6H2,86.92919921875,3.26452612876892,36.0,6.0,0.0,1.80680000782013,3.0,22.0,2.11999988555908,1.83399999141693
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,61.7238006591797,1.89447700977325,36.0,2.0,0.0,1.37639999389648,0.0,15.0,2.55999994277954,-0.225999996066093
-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,94.7104034423828,16.7772159576416,29.0,6.0,6.0,4.09600019454956,3.0,21.0,2.33999991416931,3.36500000953674
-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%29,124.218597412109,2.81803369522095,53.0,19.0,12.0,1.67869997024536,10.0,32.0,2.45000004768372,0.966000020503998
-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%2C3-4H2,77.7978973388672,7.41854190826416,27.0,5.0,7.0,2.72370004653931,3.0,19.0,1.67999994754791,2.76999998092651
-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%29,48.8867988586426,0.717917263507843,27.0,7.0,3.0,0.847299993038177,2.0,13.0,1.57000005245209,1.65799999237061
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,53.1162986755371,1.20626294612885,19.0,7.0,5.0,1.09829998016357,3.0,13.0,1.78999996185303,1.59200000762939
-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%2C1H3,82.3193969726562,0.27447122335434,40.0,11.0,4.0,0.523899972438812,5.0,26.0,2.11999988555908,1.64499998092651
-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%2C1H3,36.2949981689453,6.79332113265991,40.0,13.0,4.0,2.60640001296997,7.0,29.0,1.89999997615814,6.03599977493286
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,52.4303016662598,2.61307215690613,23.0,9.0,3.0,1.61650002002716,2.0,11.0,2.45000004768372,2.64599990844727
-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%2C1-4H3,106.09700012207,0.59382438659668,66.0,12.0,11.0,-0.770600020885468,16.0,28.0,3.66000008583069,7.65399980545044
-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%2C1H3,88.2409973144531,12.3868799209595,38.0,6.0,4.0,3.51950001716614,5.0,24.0,2.23000001907349,3.32200002670288
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,29.2457008361816,0.809640049934387,10.0,0.0,7.0,0.89980000257492,1.0,6.0,1.12999999523163,0.801999986171722
-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%29,96.6485977172852,0.00853776000440121,46.0,17.0,7.0,0.092399999499321,7.0,27.0,1.67999994754791,1.52100002765656
-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%2C11-15H2,97.663200378418,0.00270400010049343,46.0,8.0,5.0,-0.0520000010728836,6.0,26.0,3.0,0.96100002527237
-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%2C1-2H3,41.8664016723633,2.12926459312439,32.0,14.0,9.0,1.4592000246048,7.0,18.0,1.67999994754791,4.32600021362305
-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%2C1-3H3,88.0281982421875,14.3421268463135,41.0,6.0,7.0,3.78710007667542,6.0,28.0,2.23000001907349,4.20900011062622
-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%29,68.841796875,0.139128997921944,33.0,9.0,2.0,-0.372999995946884,1.0,21.0,2.45000004768372,1.21099996566772
-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%29,69.1834030151367,0.367599695920944,34.0,14.0,3.0,-0.606299996376038,3.0,20.0,2.23000001907349,0.982999980449677
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,32.0351982116699,0.161684408783913,22.0,11.0,0.0,-0.402099996805191,0.0,15.0,2.00999999046326,-0.5
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,15.5367002487183,0.060565210878849,13.0,4.0,6.0,0.24609999358654,2.0,5.0,1.24000000953674,-0.741999983787537
-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%2C1H3,90.053596496582,7.12569618225098,35.0,6.0,7.0,2.66939997673035,5.0,22.0,2.67000007629395,1.82099997997284
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,61.0769004821777,3.43175625801086,23.0,13.0,0.0,1.85249996185303,1.0,14.0,2.67000007629395,2.57100009918213
-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%29,30.2247009277344,0.916997730731964,21.0,0.0,0.0,0.957599997520447,0.0,9.0,1.78999996185303,1.22099995613098
-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%29,49.0110015869141,3.76592826843262,32.0,9.0,6.0,1.94060003757477,3.0,15.0,1.78999996185303,2.59899997711182
-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%29,66.9095993041992,5.43216228485107,30.0,10.0,5.0,2.3306999206543,3.0,15.0,2.23000001907349,2.20900011062622
-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%29,114.379302978516,12.7691879272461,55.0,19.0,10.0,3.57340002059937,6.0,28.0,3.32999992370605,4.36899995803833
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,39.6609001159668,2.4121196269989,17.0,9.0,0.0,-1.55309998989105,0.0,9.0,1.78999996185303,0.180000007152557
-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%2C1-3H3,82.2531967163086,3.18479704856873,40.0,7.0,8.0,1.78460001945496,5.0,21.0,2.33999991416931,1.98199999332428
-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%2C5-6H2,69.720703125,5.16607427597046,29.0,9.0,3.0,2.27290010452271,3.0,20.0,2.00999999046326,2.31100010871887
-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%29,57.7993011474609,0.547599971294403,25.0,14.0,8.0,-0.740000009536743,3.0,15.0,1.57000005245209,-0.231000006198883
-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%29,106.464797973633,2.56096005439758,39.0,11.0,3.0,1.60029995441437,3.0,28.0,2.33999991416931,1.88699996471405
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,31.4822998046875,1.80983209609985,14.0,9.0,3.0,-1.34529995918274,1.0,9.0,1.57000005245209,-0.958999991416931
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,51.5987014770508,0.02076480910182,28.0,10.0,14.0,0.144099995493889,5.0,13.0,1.46000003814697,0.096000000834465
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,21.6485004425049,0.835578799247742,12.0,5.0,6.0,0.914099991321564,1.0,5.0,1.67999994754791,0.39300000667572
-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%2C1H3,116.319297790527,4.18939018249512,46.0,13.0,0.0,2.04679989814758,5.0,31.0,3.22000002861023,3.21099996566772
-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%2C1-2H3,48.3504981994629,2.91180086135864,46.0,19.0,10.0,1.70640003681183,10.0,32.0,2.23000001907349,5.99100017547607
-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%2C1-4H3,77.2726974487305,3.85768890380859,38.0,4.0,19.0,1.96410000324249,11.0,18.0,1.57000005245209,2.00699996948242
-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%2C1-2H3,67.4766006469727,6.37057590484619,53.0,22.0,7.0,2.5239999294281,9.0,39.0,2.33999991416931,5.29500007629395
-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%29,96.6369018554688,0.854700267314911,44.0,23.0,8.0,-0.924499988555908,7.0,28.0,1.78999996185303,-0.159999996423721
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,63.097900390625,0.839972257614136,28.0,9.0,8.0,0.916499972343445,4.0,14.0,2.33999991416931,1.86800003051758
-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%29,52.6820983886719,1.38297605514526,22.0,7.0,5.0,1.17599999904633,3.0,13.0,2.00999999046326,1.19599997997284
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,23.6714992523193,0.175728633999825,25.0,2.0,3.0,-0.419200003147125,3.0,12.0,1.46000003814697,0.017000000923872
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,63.867000579834,2.2284517288208,24.0,13.0,0.0,1.49279999732971,2.0,14.0,2.67000007629395,1.89400005340576
-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%2C1-2H3,79.899299621582,1.33333206176758,37.0,7.0,5.0,1.15470004081726,5.0,23.0,2.33999991416931,1.23099994659424
-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%2C1-2H3,48.3504981994629,2.91180086135864,46.0,19.0,10.0,1.70640003681183,10.0,32.0,2.23000001907349,5.99100017547607
-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%29,84.361099243164,0.00801024958491325,41.0,9.0,10.0,-0.0895000025629997,7.0,20.0,2.55999994277954,2.32999992370605
-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%2C1-6H3,98.17919921875,8.51880931854248,55.0,6.0,4.0,2.9186999797821,5.0,23.0,3.44000005722046,4.89300012588501
-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%29,60.3378982543945,1.40043556690216,33.0,4.0,6.0,1.18340003490448,3.0,16.0,1.67999994754791,0.544000029563904
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,72.6323013305664,9.18393039703369,33.0,4.0,14.0,3.03049993515015,9.0,13.0,1.67999994754791,4.16699981689453
-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%29,111.549301147461,10.1359453201294,54.0,18.0,10.0,3.18370008468628,7.0,27.0,3.44000005722046,4.5460000038147
-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%29,89.5288009643555,8.72316265106201,38.0,20.0,5.0,2.95350003242493,5.0,23.0,2.55999994277954,2.20799994468689
-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%2C1H3,75.2729034423828,18.5795478820801,58.0,3.0,17.0,-4.31040000915527,14.0,24.0,2.77999997138977,4.0939998626709
-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%2C1-5H3,79.1855010986328,1.90633249282837,39.0,12.0,7.0,1.38069999217987,7.0,19.0,1.78999996185303,2.46000003814697
-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%2C1-3H3,95.3197021484375,4.52200222015381,42.0,12.0,8.0,2.12649989128113,7.0,24.0,2.89000010490417,2.63499999046326
-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%2C1-4H3,72.6631011962891,1.61239206790924,35.0,12.0,7.0,1.26979994773865,7.0,18.0,1.67999994754791,2.20700001716614
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,49.7907981872559,0.00073441001586616,33.0,4.0,13.0,-0.0271000005304813,7.0,12.0,2.00999999046326,1.29100000858307
-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%2C3-6H2,16.86669921875,0.499707609415054,31.0,11.0,4.0,-0.706900000572205,7.0,17.0,1.78999996185303,0.526000022888184
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,52.7841987609863,3.64580845832825,17.0,7.0,0.0,1.90939998626709,0.0,11.0,1.89999997615814,1.20200002193451
-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%2C1-2H2,76.9888000488281,4.69155597686768,25.0,4.0,0.0,2.16599988937378,0.0,21.0,1.35000002384186,0.83899998664856
-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%29,102.546501159668,0.242359295487404,46.0,22.0,7.0,-0.492300003767014,7.0,30.0,2.11999988555908,-0.727999985218048
-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%2C1-4H3,91.6577987670898,0.6146559715271,52.0,5.0,9.0,0.783999979496002,9.0,25.0,1.89999997615814,2.65799999237061
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,50.0533981323242,2.21414399147034,26.0,6.0,12.0,1.48800003528595,4.0,11.0,1.67999994754791,2.26799988746643
-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%2C1-4H3,53.0139007568359,1.70276403427124,34.0,9.0,3.0,1.30490005016327,2.0,18.0,1.78999996185303,0.728999972343445
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,2.88579988479614,0.70677649974823,4.0,4.0,4.0,-0.840699970722198,0.0,3.0,1.01999998092651,0.0520000010728836
-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%2C1-5H3,46.3053016662598,0.650926232337952,42.0,13.0,5.0,0.80680000782013,6.0,21.0,2.23000001907349,6.89300012588501
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,70.3099975585938,5.2399787902832,29.0,4.0,8.0,2.28909993171692,6.0,16.0,1.01999998092651,1.46399998664856
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,47.7925987243652,0.624890267848969,22.0,9.0,2.0,-0.790499985218048,2.0,11.0,2.00999999046326,0.80400002002716
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,20.5160999298096,1.98274564743042,14.0,0.0,6.0,-1.40810000896454,2.0,5.0,1.46000003814697,-1.87999999523163
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,64.1875991821289,7.75232648849487,22.0,12.0,0.0,2.78430008888245,1.0,14.0,2.67000007629395,3.44000005722046
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,78.5476989746094,3.13183808326721,47.0,5.0,5.0,-1.769700050354,8.0,27.0,1.67999994754791,-0.46000000834465
-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%2C1-2H3,42.6431999206543,0.690062463283539,56.0,13.0,10.0,0.830699980258942,10.0,35.0,3.54999995231628,7.9559998512268
-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%29,95.4693984985352,1.60731685161591,44.0,10.0,5.0,1.26779997348785,5.0,25.0,3.10999989509583,3.66799998283386
-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%2C1-3H3,116.032600402832,26.6266326904297,51.0,12.0,7.0,5.16009998321533,7.0,31.0,3.32999992370605,6.42500019073486
-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%29,62.3646011352539,2.23981165885925,20.0,13.0,3.0,1.49660003185272,1.0,16.0,2.00999999046326,1.35000002384186
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,74.8251037597656,9.41078281402588,24.0,11.0,7.0,3.06769990921021,4.0,16.0,1.46000003814697,4.02799987792969
-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%2C1-3H3,83.4717025756836,12.6921186447144,32.0,11.0,12.0,3.56259989738464,5.0,19.0,1.57000005245209,3.20499992370605
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,59.4714012145996,5.83512353897095,22.0,12.0,0.0,2.41560006141663,1.0,13.0,2.77999997138977,3.91799998283386
-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,88.0734024047852,8.77818393707275,25.0,15.0,3.0,2.96280002593994,2.0,20.0,2.00999999046326,2.80200004577637
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,18.7336006164551,0.782163381576538,12.0,5.0,0.0,-0.884400010108948,0.0,6.0,1.24000000953674,0.347000002861023
-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%2C1-4H3,101.783798217773,5.58187866210938,47.0,9.0,10.0,2.36260008811951,7.0,25.0,3.22000002861023,2.67199993133545
-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%2C1-5H3,93.1490020751953,6.57358312606812,44.0,12.0,5.0,2.56389999389648,3.0,22.0,2.67000007629395,2.43300008773804
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,69.9196014404297,1.01143252849579,37.0,10.0,18.0,1.00569999217987,8.0,17.0,1.67999994754791,1.07700002193451
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.273699760437,0.301181435585022,19.0,12.0,2.0,0.548799991607666,2.0,13.0,1.57000005245209,2.68199992179871
-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%2C2H3,71.6328964233398,5.51592206954956,27.0,12.0,2.0,2.34859991073608,2.0,19.0,2.11999988555908,2.18799996376038
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,52.4924011230469,1.07039713859558,24.0,12.0,4.0,1.03460001945496,4.0,14.0,2.11999988555908,0.94599997997284
-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%2C1-4H3,87.4697036743164,0.953161716461182,49.0,7.0,4.0,0.97630000114441,5.0,26.0,3.0,3.19700002670288
-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%2C1-2H3,73.9672012329102,0.0384944416582584,42.0,12.0,7.0,-0.196199998259544,10.0,20.0,2.77999997138977,3.64599990844727
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,44.0035018920898,3.17089247703552,21.0,6.0,3.0,1.78069996833801,1.0,9.0,2.45000004768372,3.44199991226196
-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%2C1-2H3,99.8277969360352,10.2784357070923,40.0,11.0,12.0,3.20600008964539,8.0,24.0,2.00999999046326,3.19300007820129
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,56.1422996520996,7.20278263092041,13.0,7.0,0.0,2.68379998207092,0.0,12.0,1.46000003814697,3.61999988555908
-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%2C1H3,95.372200012207,1.20450627803802,48.0,15.0,12.0,1.0974999666214,11.0,26.0,2.89000010490417,7.46600008010864
-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%2C1-3H3,86.7435989379883,1.72055685520172,41.0,11.0,10.0,1.31169998645782,6.0,21.0,3.0,2.8840000629425
-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%2C1-2H3,114.407402038574,1.46434199810028,49.0,19.0,4.0,1.21010005474091,6.0,29.0,3.10999989509583,1.99100005626678
-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%2C1-4H3,82.6396026611328,1.91185927391052,41.0,9.0,10.0,1.38269996643066,7.0,19.0,2.67000007629395,2.08100008964539
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,58.2458992004395,8.26735019683838,20.0,5.0,13.0,2.87529993057251,5.0,12.0,0.910000026226044,2.26600003242493
-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%2C1-2H3,118.564903259277,11.2004013061523,47.0,13.0,6.0,3.34669995307922,7.0,31.0,3.10999989509583,4.00799989700317
-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%29,82.7414016723633,1.24970042705536,34.0,15.0,6.0,1.11790001392365,3.0,22.0,2.00999999046326,2.11100006103516
-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%2C1-5H3,81.5680999755859,4.06869220733643,40.0,11.0,9.0,2.0171000957489,7.0,19.0,2.00999999046326,3.07500004768372
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,72.3348007202148,4.59888029098511,29.0,6.0,8.0,2.14450001716614,5.0,14.0,2.11999988555908,3.66199994087219
-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%29,42.0199012756348,0.153507232666016,29.0,12.0,3.0,0.391799986362457,2.0,17.0,2.33999991416931,3.7739999294281
-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%29,96.1724014282227,0.360480159521103,50.0,10.0,2.0,-0.600399971008301,4.0,29.0,2.77999997138977,1.85500001907349
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,54.1688003540039,0.987638413906097,34.0,4.0,0.0,-0.993799984455109,0.0,16.0,2.55999994277954,2.5699999332428
-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%2C1-2H3,100.894401550293,6.43586158752441,38.0,6.0,8.0,2.53690004348755,5.0,23.0,2.77999997138977,2.63299989700317
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,49.6941986083984,0.221746817231178,27.0,10.0,14.0,0.470899999141693,6.0,13.0,1.46000003814697,0.0430000014603138
-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%29,61.4561996459961,11.6110563278198,51.0,4.0,20.0,-3.40750002861023,15.0,19.0,2.55999994277954,4.69399976730347
-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%2C2-6H3,86.4591979980469,14.1676959991455,46.0,4.0,4.0,3.76399993896484,5.0,23.0,3.22000002861023,2.9449999332428
-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%2C1-2H3,95.7761993408203,0.135497614741325,47.0,14.0,10.0,0.368099987506866,10.0,28.0,2.67000007629395,3.58299994468689
-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%29,98.4304962158203,0.654480993747711,42.0,23.0,7.0,0.809000015258789,8.0,28.0,1.78999996185303,0.513000011444092
-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%29,91.4300994873047,0.0668739601969719,45.0,19.0,7.0,-0.258599996566772,6.0,27.0,1.67999994754791,0.580999970436096
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,65.427001953125,0.125245213508606,28.0,11.0,4.0,0.353899985551834,3.0,15.0,2.55999994277954,1.15299999713898
-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%2C1H3,95.2941970825195,8.43089294433594,42.0,6.0,3.0,2.90359997749329,3.0,26.0,3.0,2.32299995422363
-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%2C1H3,50.7649993896484,1.08201599121094,35.0,17.0,3.0,1.04019999504089,6.0,25.0,2.11999988555908,2.47099995613098
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,53.8456993103027,2.58212757110596,18.0,7.0,5.0,1.60689997673035,3.0,14.0,1.46000003814697,1.47000002861023
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,36.4584999084473,3.09513640403748,20.0,7.0,4.0,-1.75929999351501,2.0,12.0,1.46000003814697,-0.178000003099442
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,40.5047988891602,0.0523036904633045,17.0,10.0,2.0,-0.228699997067451,1.0,10.0,1.89999997615814,0.497000008821487
-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%2C1H3,45.0452995300293,1.01949405670166,40.0,13.0,5.0,1.00969994068146,8.0,25.0,1.89999997615814,4.80200004577637
-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%29,52.4916000366211,0.0960380136966705,20.0,8.0,5.0,0.309899985790253,3.0,15.0,1.35000002384186,0.727999985218048
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,39.2218017578125,0.33108514547348,14.0,7.0,0.0,0.575399994850159,0.0,8.0,1.89999997615814,0.901000022888184
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,59.7634010314941,11.2600517272949,6.0,2.0,6.0,3.35560011863708,0.0,5.0,1.24000000953674,4.80999994277954
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,58.9953002929688,1.72344386577606,29.0,6.0,5.0,1.3128000497818,4.0,16.0,2.45000004768372,1.34399998188019
-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%2C1-3H3,87.268798828125,11.5294198989868,55.0,15.0,3.0,-3.39549994468689,1.0,35.0,2.77999997138977,0.987999975681305
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,15.0614004135132,0.0602702498435974,13.0,4.0,6.0,0.24549999833107,2.0,5.0,1.24000000953674,-0.837999999523163
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,52.271598815918,0.141902893781662,31.0,3.0,12.0,0.376700013875961,7.0,11.0,2.11999988555908,2.28800010681152
-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%2C1-4H3,45.494800567627,1.2600063085556,39.0,13.0,7.0,1.12249994277954,6.0,23.0,1.78999996185303,5.04899978637695
-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,93.4157028198242,23.1062870025635,28.0,6.0,5.0,4.80690002441406,3.0,20.0,2.45000004768372,4.05600023269653
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,62.8418006896973,0.574715614318848,28.0,13.0,3.0,-0.758099973201752,1.0,17.0,1.89999997615814,0.444000005722046
-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%2C1-4H3,113.098602294922,13.5335693359375,52.0,13.0,4.0,3.67880010604858,7.0,28.0,3.66000008583069,4.44899988174438
-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%29,54.2915000915527,0.992016017436981,25.0,8.0,5.0,0.995999991893768,2.0,15.0,1.89999997615814,1.87199997901917
-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%29,85.3779983520508,0.0867302492260933,39.0,16.0,7.0,0.29449999332428,4.0,24.0,1.57000005245209,1.09300005435944
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,51.1553993225098,0.107912249863148,25.0,10.0,6.0,0.328500002622604,4.0,13.0,2.23000001907349,1.37000000476837
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,22.2140007019043,10.8754844665527,5.0,0.0,5.0,3.29780006408691,0.0,4.0,1.12999999523163,2.72699999809265
-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%29,57.8689002990723,3.95691657066345,27.0,10.0,6.0,1.98919999599457,3.0,16.0,1.89999997615814,2.04200005531311
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,60.9308013916016,0.846768021583557,32.0,3.0,13.0,0.920199990272522,8.0,12.0,1.78999996185303,2.62700009346008
-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,62.2831001281738,1.51905620098114,28.0,8.0,2.0,1.23249995708466,1.0,20.0,2.11999988555908,0.736999988555908
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,41.1959991455078,0.0074304398149252,20.0,6.0,10.0,-0.0861999988555908,3.0,9.0,1.24000000953674,0.314999997615814
-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%29,39.0512008666992,0.972590446472168,20.0,3.0,11.0,-0.986199975013733,5.0,10.0,1.35000002384186,-3.09400010108948
-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%29,63.7247009277344,3.01439046859741,26.0,14.0,5.0,1.73619997501373,2.0,16.0,2.45000004768372,2.29200005531311
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,35.6720008850098,3.14033842086792,12.0,6.0,0.0,1.77209997177124,0.0,7.0,2.00999999046326,1.60399997234344
-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%29,102.640800476074,0.762129008769989,67.0,3.0,7.0,0.873000025749207,4.0,30.0,3.76999998092651,8.26299953460693
-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%2C1-2H3,109.198997497559,1.84660923480988,49.0,11.0,7.0,1.35889995098114,8.0,29.0,2.67000007629395,1.91199994087219
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,47.5918006896973,1.5331392288208,20.0,4.0,12.0,1.23819994926453,4.0,11.0,1.01999998092651,0.52700001001358
-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%29,78.2163009643555,0.365541160106659,41.0,11.0,7.0,0.604600012302399,6.0,22.0,2.23000001907349,3.83299994468689
-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%2C1H3,43.6666984558105,2.4351601600647,36.0,13.0,7.0,1.56050002574921,8.0,23.0,1.57000005245209,4.8289999961853
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,47.3516006469727,2.38980674743652,23.0,7.0,0.0,1.54589998722076,0.0,10.0,2.33999991416931,1.5
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,17.5790004730225,9.06612110137939,5.0,0.0,5.0,3.01099991798401,0.0,4.0,1.12999999523163,2.58999991416931
-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,97.0450973510742,0.790854513645172,34.0,6.0,2.0,0.889299988746643,3.0,24.0,2.77999997138977,0.651000022888184
-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%2C1-2H3,66.5615997314453,2.97562503814697,30.0,6.0,0.0,1.72500002384186,2.0,17.0,2.33999991416931,1.12199997901917
-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%29,92.1615982055664,1.5946638584137,48.0,10.0,2.0,-1.26279997825623,3.0,30.0,2.77999997138977,1.65400004386902
-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%2C1-2H3,89.7050018310547,6.84973573684692,37.0,10.0,0.0,2.61719989776611,2.0,21.0,3.10999989509583,2.10599994659424
-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%2C1H3,54.3664016723633,0.636325299739838,27.0,12.0,6.0,-0.797699987888336,4.0,15.0,2.00999999046326,2.06599998474121
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,33.2788009643555,0.918530583381653,26.0,14.0,7.0,0.958400011062622,5.0,16.0,1.46000003814697,3.48000001907349
-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%2C1-2H3,90.2190017700195,5.23906326293945,38.0,14.0,7.0,2.28889989852905,7.0,26.0,2.23000001907349,2.96799993515015
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,71.3572006225586,6.29708814620972,24.0,12.0,4.0,2.50939989089966,4.0,18.0,1.67999994754791,2.83200001716614
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,46.2379989624023,0.365178495645523,22.0,7.0,4.0,-0.604300022125244,2.0,11.0,2.00999999046326,-0.794000029563904
-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%2C10-11H2,74.8595962524414,2.66799545288086,31.0,13.0,2.0,1.63339996337891,4.0,19.0,2.89000010490417,2.52900004386902
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,12.6099996566772,0.023870250210166,19.0,10.0,2.0,-0.154499992728233,1.0,11.0,1.78999996185303,1.76499998569489
-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%2C1-2H3,92.7779998779297,8.20249557495117,36.0,10.0,10.0,2.86400008201599,7.0,22.0,1.78999996185303,3.35899996757507
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,43.3296012878418,0.430204808712006,19.0,10.0,4.0,0.655900001525879,2.0,11.0,2.00999999046326,0.58899998664856
-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%29,95.885597229004,1.91462564468384,46.0,14.0,10.0,1.38370001316071,9.0,22.0,2.33999991416931,4.35500001907349
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,65.9386978149414,0.43877375125885,35.0,11.0,6.0,0.662400007247925,4.0,17.0,2.00999999046326,0.416999995708466
-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%2C1H3,92.7425003051758,36.4622764587402,76.0,3.0,23.0,-6.03840017318726,20.0,30.0,3.44000005722046,7.50799989700317
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,55.7243003845215,0.0070728100836277,18.0,8.0,2.0,0.0841000005602837,1.0,10.0,1.46000003814697,0.834999978542328
-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%29,56.019401550293,0.0901800915598869,31.0,3.0,4.0,-0.300300002098083,2.0,14.0,1.89999997615814,1.00399994850159
-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%2C1-2H3,138.95979309082,27.2818183898926,49.0,13.0,6.0,5.22319984436035,8.0,32.0,3.0,6.21500015258789
-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%29,34.1375007629395,0.0295152403414249,27.0,7.0,4.0,-0.171800002455711,4.0,18.0,1.57000005245209,2.48499989509583
-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,88.0130996704102,28.6899490356445,22.0,0.0,0.0,5.35629987716675,0.0,25.0,1.35000002384186,5.97900009155273
-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%2C1-2H3,86.383903503418,5.56346559524536,40.0,8.0,9.0,2.35870003700256,7.0,21.0,1.89999997615814,2.69199991226196
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,59.7775993347168,6.53518104553223,14.0,10.0,2.0,2.55640006065369,0.0,14.0,1.67999994754791,2.40599989891052
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,59.0262985229492,4.73889350891113,32.0,6.0,14.0,2.17689990997314,5.0,13.0,1.89999997615814,2.37199997901917
-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%2C1H3,14.6127996444702,9.83073329925537,37.0,6.0,3.0,3.13540005683899,4.0,24.0,2.55999994277954,4.83199977874756
-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%2C1H2,78.1775970458984,17.9996547698975,24.0,2.0,0.0,4.24259996414185,0.0,20.0,1.67999994754791,4.35500001907349
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,69.4048004150391,15.5511922836304,20.0,11.0,5.0,3.94350004196167,2.0,17.0,1.67999994754791,2.41400003433228
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,23.17919921875,1.11978721618652,17.0,2.0,0.0,-1.05820000171661,0.0,7.0,2.00999999046326,0.9200000166893
-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,92.4567031860352,0.185244157910347,34.0,6.0,2.0,0.430400013923645,3.0,24.0,2.77999997138977,0.189999997615814
-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%2C1H3,95.2766036987305,0.00808200985193253,41.0,7.0,9.0,0.0899000018835068,8.0,24.0,2.23000001907349,3.51600003242493
-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%2C1-2H3,116.773002624512,0.757422089576721,47.0,28.0,8.0,0.870299994945526,8.0,32.0,3.0,1.44400000572205
-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%2C1-3H3,91.869499206543,4.81846380233765,42.0,10.0,8.0,2.19510006904602,4.0,22.0,2.45000004768372,2.9449999332428
-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%29,52.5013008117676,0.096100002527237,16.0,10.0,2.0,0.310000002384186,1.0,13.0,1.35000002384186,-1.02900004386902
-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%2C3-4H2,68.1818008422852,10.4619903564453,24.0,5.0,5.0,3.23449993133545,2.0,17.0,1.67999994754791,2.26799988746643
-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%2C1-6H3,102.402496337891,8.75094699859619,51.0,7.0,3.0,2.95819997787476,4.0,24.0,3.54999995231628,5.3899998664856
-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%29,24.1284008026123,0.471831619739532,53.0,35.0,3.0,-0.686900019645691,7.0,39.0,2.77999997138977,8.08500003814697
-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%2C1H3,82.8873977661133,0.0158508103340864,41.0,6.0,7.0,0.125900000333786,6.0,21.0,2.33999991416931,2.53800010681152
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,55.1842002868652,6.60284423828125,25.0,7.0,4.0,2.56960010528564,1.0,12.0,2.33999991416931,3.08400011062622
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,61.0800018310547,2.35745310783386,30.0,12.0,5.0,1.53540003299713,6.0,16.0,2.33999991416931,1.79200005531311
-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%29,57.8325004577637,2.15208911895752,19.0,7.0,5.0,1.46700000762939,3.0,14.0,1.67999994754791,2.16899991035461
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,32.1301002502441,0.136530250310898,20.0,0.0,7.0,-0.369500011205673,2.0,6.0,1.78999996185303,0.637000024318695
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,53.0596008300781,0.681615352630615,22.0,7.0,6.0,0.825600028038025,3.0,13.0,2.00999999046326,1.54100000858307
-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%29,63.7770004272461,1.71767234802246,31.0,11.0,5.0,1.31060004234314,2.0,17.0,2.33999991416931,2.06800007820129
-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%2C1-2H3,81.9279022216797,3.38817644119263,35.0,6.0,6.0,1.84070003032684,4.0,19.0,3.0,2.65599989891052
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,48.119800567627,0.271649450063705,23.0,6.0,4.0,0.521200001239777,2.0,10.0,2.33999991416931,1.56599998474121
-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%2C1-8H3,151.312805175781,49.1232757568359,75.0,21.0,24.0,7.00880002975464,10.0,33.0,4.65000009536743,9.92399978637695
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,45.9813995361328,0.153663992881775,17.0,12.0,0.0,-0.391999989748001,0.0,13.0,1.67999994754791,-0.0860000029206276
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,53.0308990478516,1.4563661813736,19.0,10.0,2.0,1.20679998397827,2.0,13.0,1.78999996185303,1.74300003051758
-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%2C1-2H3,86.5752029418945,0.750475704669952,49.0,8.0,8.0,-0.866299986839294,6.0,23.0,2.77999997138977,3.97699999809265
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,27.1212005615234,0.00831743981689215,12.0,8.0,0.0,0.0912000015377998,0.0,8.0,1.46000003814697,0.88400000333786
-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%2C1-4H3,43.2781982421875,1.65508222579956,34.0,11.0,3.0,1.28649997711182,2.0,17.0,2.77999997138977,3.07800006866455
-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%2C1H3,72.2846984863281,1.06956958770752,33.0,10.0,3.0,1.03419995307922,3.0,21.0,1.89999997615814,1.35099995136261
-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%2C1H3,87.2169036865234,0.0832322463393211,43.0,6.0,3.0,0.288500010967255,5.0,24.0,2.33999991416931,1.83299994468689
-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%2C1-2H3,95.258399963379,5.61168718338013,38.0,6.0,8.0,2.36890006065369,5.0,23.0,2.77999997138977,2.28099989891052
-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%2C1-3H3,77.7130966186523,1.08284831047058,38.0,9.0,8.0,1.04059994220734,7.0,18.0,2.55999994277954,2.22199988365173
-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%2C1-2H3,72.9450988769531,3.74925780296326,29.0,11.0,0.0,1.93630003929138,1.0,20.0,2.33999991416931,1.30099999904633
-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,75.8010025024414,16.2626686096191,22.0,2.0,0.0,4.0327000617981,0.0,19.0,1.78999996185303,3.54999995231628
-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%29,57.7757987976074,1.42635250091553,22.0,7.0,6.0,1.19430005550385,3.0,14.0,1.89999997615814,2.11800003051758
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,34.782600402832,1.22235131263733,14.0,6.0,8.0,1.1055999994278,3.0,7.0,1.01999998092651,1.44000005722046
-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%2C1-14H3,239.149795532227,6.1370153427124,147.0,6.0,3.0,-2.47729992866516,13.0,69.0,4.76000022888184,1.62100005149841
-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%2C1-2H3,64.8467025756836,1.39428865909576,35.0,12.0,6.0,-1.18079996109009,8.0,18.0,2.33999991416931,1.22899997234344
-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%29,43.7458000183105,3.61380100250244,26.0,6.0,2.0,-1.90100002288818,1.0,15.0,1.67999994754791,-0.363000005483627
-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%2C1-9H3,182.957992553711,6.62238740921021,123.0,3.0,2.0,-2.57340002059937,9.0,57.0,4.98000001907349,5.63000011444092
-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%2C1-4H3,48.3031997680664,1.73211920261383,49.0,13.0,6.0,1.31610000133514,6.0,28.0,3.44000005722046,6.64499998092651
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,45.36669921875,3.92000389099121,13.0,8.0,2.0,1.97990000247955,0.0,10.0,1.89999997615814,1.61099994182587
-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%2C3H2,78.0286026000977,9.36849689483643,26.0,2.0,0.0,3.06080007553101,0.0,21.0,2.11999988555908,4.1560001373291
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,66.8199996948242,6.76884269714355,21.0,10.0,0.0,2.60170006752014,0.0,17.0,2.00999999046326,0.592999994754791
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,26.9811992645264,4.09981489181519,5.0,0.0,3.0,2.02480006217957,0.0,3.0,1.24000000953674,2.75
-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%29,54.185001373291,0.434149205684662,30.0,7.0,4.0,0.658900022506714,2.0,14.0,1.67999994754791,2.18400001525879
-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%2C1-2H3,97.2703018188477,9.43902683258057,36.0,7.0,5.0,3.07229995727539,5.0,22.0,2.67000007629395,3.38199996948242
-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%2C1H2,76.1249008178711,5.46671152114868,27.0,2.0,0.0,2.33809995651245,0.0,23.0,2.00999999046326,3.00500011444092
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,32.1301002502441,0.136530250310898,20.0,0.0,7.0,-0.369500011205673,2.0,6.0,1.78999996185303,0.637000024318695
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,46.2974014282227,0.0911436080932617,29.0,3.0,5.0,-0.301899999380112,3.0,12.0,2.11999988555908,1.94799995422363
-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%29,93.6939010620117,0.101697206497192,52.0,11.0,6.0,-0.318899989128113,8.0,25.0,2.77999997138977,3.57299995422363
-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%2C1-3H3,95.9421997070312,0.0500864386558533,49.0,8.0,9.0,0.223800003528595,9.0,23.0,2.67000007629395,4.64900016784668
-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%2C2-4H3,92.5934982299805,1.51388418674469,50.0,7.0,7.0,1.23039996623993,7.0,25.0,3.0,2.72300004959106
-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%2C1-3H3,92.9802017211914,9.07093906402588,38.0,16.0,9.0,3.01180005073547,6.0,23.0,2.11999988555908,3.89599990844727
-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%2C1-2H3,35.9766006469727,0.191668838262558,42.0,17.0,8.0,0.437799990177155,7.0,27.0,2.67000007629395,4.57600021362305
-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%2C1-3H3,98.2141036987305,3.43620371818542,40.0,13.0,6.0,1.85370004177094,3.0,22.0,3.0,2.55100011825562
-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%2C1-5H3,141.991592407227,6.61261224746704,65.0,15.0,5.0,2.5715000629425,8.0,36.0,3.99000000953674,3.85999989509583
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,77.7763977050781,7.04424667358398,31.0,11.0,7.0,2.65409994125366,5.0,16.0,1.89999997615814,3.17499995231628
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.91300010681152,0.120062246918678,11.0,7.0,2.0,-0.346500009298325,1.0,7.0,1.78999996185303,1.057000041008
-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,73.127197265625,9.23065948486328,23.0,2.0,0.0,3.03819990158081,0.0,21.0,1.67999994754791,3.03200006484985
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,42.6464004516602,3.79821109771729,24.0,4.0,0.0,1.94889998435974,0.0,10.0,2.33999991416931,1.98199999332428
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,41.1491012573242,0.0852056071162224,18.0,8.0,2.0,-0.291900008916855,1.0,9.0,2.00999999046326,0.564000010490417
-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%29,69.2175979614258,1.01747572422028,34.0,4.0,16.0,1.00870001316071,9.0,15.0,1.46000003814697,0.861000001430511
-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%29,219.49870300293,15.1756992340088,93.0,20.0,4.0,3.89560008049011,13.0,54.0,4.53999996185303,2.77600002288818
-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%29,30.2665996551514,5.17744493484497,23.0,3.0,11.0,-2.27539992332458,4.0,10.0,1.35000002384186,-3.4210000038147
-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,72.0134963989258,4.79391002655029,27.0,0.0,0.0,2.18950009346008,0.0,24.0,2.00999999046326,3.62100005149841
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,48.4634017944336,0.275415033102036,18.0,11.0,0.0,0.524800002574921,0.0,12.0,2.23000001907349,0.582000017166138
-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%2C1-5H3,106.582000732422,0.450643688440323,58.0,11.0,15.0,0.671299993991852,11.0,27.0,3.0,4.70800018310547
-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%2C1-2H3,93.1712036132812,1.62766563892365,54.0,8.0,12.0,-1.27579998970032,13.0,25.0,3.0,3.28099989891052
-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%2C2-6H3,88.9957962036133,12.756326675415,48.0,4.0,4.0,3.57159996032715,6.0,23.0,3.22000002861023,3.71399998664856
-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%29,92.5983963012695,5.3010458946228,36.0,3.0,8.0,2.3024001121521,6.0,22.0,1.24000000953674,3.22199988365173
-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%2C1-4H3,106.682998657227,2.26893973350525,47.0,10.0,17.0,1.50629997253418,10.0,23.0,2.00999999046326,3.31399989128113
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,20.460599899292,2.84934401512146,6.0,2.0,4.0,1.68799996376038,0.0,3.0,1.46000003814697,1.93299996852875
-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%2918,92.3588027954102,34.2224998474121,22.0,0.0,0.0,5.84999990463257,0.0,26.0,1.24000000953674,6.35799980163574
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,79.6408996582031,0.00133956002537161,44.0,1.0,17.0,0.0366000011563301,12.0,16.0,2.23000001907349,5.35799980163574
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,26.3542995452881,0.743733763694763,15.0,5.0,7.0,0.862399995326996,3.0,6.0,1.78999996185303,0.955999970436096
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,14.5536003112793,0.805326759815216,10.0,0.0,4.0,-0.89740002155304,1.0,3.0,1.46000003814697,-1.20799994468689
-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%29,87.6526031494141,0.00388129008933902,40.0,18.0,3.0,0.0623000003397465,3.0,25.0,2.67000007629395,1.49199998378754
-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%2C1-3H3,58.717098236084,1.43041598796844,40.0,7.0,3.0,-1.19599997997284,2.0,19.0,2.11999988555908,0.925999999046326
-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%2C1H3,82.5363006591797,0.000670809997245669,41.0,6.0,8.0,-0.025900000706315,6.0,21.0,2.55999994277954,2.38000011444092
-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%29,61.6697998046875,0.413577616214752,30.0,11.0,5.0,0.643100023269653,4.0,15.0,2.23000001907349,2.27300000190735
-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%2C1H3,78.603401184082,2.75261282920837,30.0,12.0,4.0,1.65910005569458,2.0,21.0,2.67000007629395,1.20799994468689
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,17.396900177002,0.0916272923350334,8.0,3.0,5.0,0.302700012922287,1.0,4.0,1.35000002384186,0.157000005245209
-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%29,86.7166976928711,5.0625,30.0,18.0,6.0,2.25,3.0,25.0,1.89999997615814,2.23600006103516
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,24.6070003509521,0.0507150404155254,12.0,8.0,8.0,-0.225199997425079,2.0,7.0,1.46000003814697,-0.416000008583069
-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%29,145.755401611328,13.0863065719604,44.0,16.0,3.0,3.6175000667572,5.0,32.0,3.0,4.46199989318848
-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%2C1-3H3,106.650802612305,4.73410558700562,52.0,13.0,8.0,2.17580008506775,6.0,27.0,3.10999989509583,3.79299998283386
-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%29,156.334106445312,0.0553660914301872,62.0,40.0,3.0,-0.235300004482269,7.0,46.0,2.77999997138977,1.88900005817413
-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%29,35.9198989868164,2.55967998504639,23.0,3.0,3.0,-1.59990000724792,2.0,14.0,1.78999996185303,-0.790000021457672
-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%2C1-2H3,96.2557983398438,0.126025006175041,44.0,14.0,9.0,-0.354999989271164,6.0,24.0,3.0,1.88100004196167
-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%29,92.1886978149414,3.16519689559937,41.0,14.0,9.0,1.77909994125366,8.0,23.0,2.77999997138977,2.7039999961853
-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%29,80.5294036865234,0.904401004314423,41.0,14.0,4.0,0.950999975204468,4.0,22.0,2.67000007629395,2.56900000572205
-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%29,93.6532974243164,0.363247275352478,48.0,16.0,7.0,0.602699995040894,7.0,29.0,1.67999994754791,2.52099990844727
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,53.6752014160156,1.30782091617584,20.0,8.0,2.0,1.14359998703003,2.0,12.0,1.89999997615814,2.45000004768372
-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%29,68.4308013916016,9.93762588500977,25.0,10.0,9.0,3.15240001678467,3.0,16.0,2.11999988555908,2.33800005912781
-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%2C1H3,83.8023986816406,1.81063938140869,31.0,9.0,5.0,1.34560000896454,4.0,20.0,2.45000004768372,2.0239999294281
-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%2C1H2,95.5805969238281,15.6641807556152,27.0,7.0,0.0,3.95779991149902,2.0,22.0,2.00999999046326,4.57499980926514
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,7.0145001411438,0.322056263685226,3.0,1.0,1.0,0.567499995231628,0.0,1.0,1.46000003814697,-0.35699999332428
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,67.4418029785156,9.07696342468262,30.0,4.0,13.0,3.01279997825623,8.0,12.0,1.57000005245209,3.80900001525879
-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%2C3H3,44.2360992431641,6.43281745910645,37.0,13.0,7.0,2.53629994392395,7.0,23.0,1.78999996185303,4.17199993133545
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,29.9951992034912,0.0144961597397923,15.0,4.0,7.0,0.120399996638298,2.0,6.0,1.12999999523163,-0.545000016689301
-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%29,35.2267990112305,0.375891596078873,22.0,9.0,0.0,-0.613099992275238,1.0,13.0,1.46000003814697,2.08200001716614
-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%2C1-2H3,92.4509963989258,15.8834133148193,34.0,6.0,11.0,3.98539996147156,8.0,18.0,1.89999997615814,4.23000001907349
-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,54.2957992553711,0.000288999988697469,24.0,20.0,2.0,-0.017000000923872,0.0,22.0,2.33999991416931,1.3400000333786
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,1.44289994239807,5.78691148757935,5.0,5.0,5.0,-2.40560007095337,0.0,4.0,0.910000026226044,-0.152999997138977
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,32.5612983703613,0.706104099750519,13.0,7.0,0.0,0.840300023555756,0.0,7.0,2.00999999046326,0.94599997997284
-InChI%3D1S%2FCBrN%2Fc2-1-3,15.3908004760742,0.532170236110687,3.0,2.0,3.0,0.729499995708466,0.0,2.0,1.35000002384186,0.602999985218048
-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%2C1H3,43.6910018920898,2.59338808059692,43.0,19.0,9.0,1.61039996147156,10.0,31.0,2.11999988555908,5.46500015258789
-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%2C1H3,104.525802612305,0.981288373470306,43.0,14.0,5.0,0.990599989891052,7.0,26.0,3.22000002861023,2.64100003242493
-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%2C1H3,91.9810028076172,2.36021757125854,43.0,12.0,7.0,1.53629994392395,9.0,24.0,3.10999989509583,3.38800001144409
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,40.0862007141113,2.2943160533905,18.0,6.0,2.0,1.51470005512238,1.0,8.0,2.33999991416931,2.93799996376038
-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%2C1H3,78.5240020751953,7.12089204788208,49.0,11.0,0.0,-2.66849994659424,0.0,24.0,2.89000010490417,3.23600006103516
-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%2C1-5H3,100.993698120117,10.3774175643921,45.0,17.0,6.0,3.22140002250671,4.0,23.0,3.22000002861023,3.0550000667572
-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%2C1-2H3,91.394302368164,5.29046010971069,42.0,11.0,8.0,2.30010008811951,7.0,27.0,1.89999997615814,3.07100009918213
-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%2C1-5H3,128.083099365234,5.12569618225098,62.0,9.0,7.0,2.26399993896484,9.0,33.0,3.32999992370605,3.57399988174438
-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%29,70.0252990722656,6.93268918991089,33.0,13.0,8.0,2.63299989700317,4.0,20.0,1.67999994754791,1.62600004673004
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,27.1746006011963,0.0495062507688999,17.0,2.0,7.0,0.222499996423721,1.0,6.0,2.00999999046326,0.763000011444092
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,58.6533012390137,0.546564519405365,32.0,4.0,4.0,0.739300012588501,2.0,14.0,1.67999994754791,1.3860000371933
-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,26.5088005065918,8.56674385070801,34.0,11.0,0.0,-2.92689990997314,1.0,24.0,2.33999991416931,0.0280000008642673
-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%29,19.7500991821289,0.218275845050812,23.0,15.0,2.0,0.467200011014938,3.0,16.0,1.46000003814697,2.32500004768372
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,70.0996017456055,0.807841420173645,38.0,3.0,15.0,0.898800015449524,8.0,14.0,2.00999999046326,3.22099995613098
-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%29,90.6166000366211,0.821198463439941,35.0,23.0,3.0,0.906199991703033,3.0,25.0,2.45000004768372,1.35500001907349
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,55.2911987304688,1.09369766712189,24.0,4.0,12.0,1.04579997062683,5.0,11.0,1.24000000953674,1.48300004005432
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,26.6289005279541,0.123763240873814,12.0,3.0,0.0,0.351799994707108,0.0,6.0,1.46000003814697,0.122000001370907
-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%29,58.7990989685059,1.09683728218079,30.0,7.0,9.0,1.04729998111725,6.0,15.0,2.00999999046326,1.66700005531311
-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%2C1-4H3,92.5029983520508,5.24043655395508,68.0,3.0,26.0,-2.28920006752014,19.0,25.0,3.44000005722046,7.35599994659424
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,30.9638004302979,13.5048904418945,14.0,9.0,3.0,3.67490005493164,1.0,14.0,1.24000000953674,3.16300010681152
-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%29,91.6961975097656,4.39489316940308,36.0,8.0,5.0,2.09640002250671,4.0,23.0,2.45000004768372,2.98200011253357
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,71.6529998779297,8.514723777771,23.0,6.0,5.0,2.91799998283386,3.0,17.0,1.89999997615814,3.40700006484985
-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%29,84.7276992797852,1.99261450767517,41.0,11.0,10.0,1.41159999370575,7.0,19.0,2.23000001907349,2.33400011062622
-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%2C1-2H3,137.883895874023,12.7677583694458,57.0,13.0,11.0,3.5731999874115,10.0,37.0,3.32999992370605,4.08099985122681
-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%2C1-4H3,103.717498779297,9.87279224395752,55.0,6.0,4.0,3.1421000957489,7.0,27.0,3.54999995231628,4.75299978256226
-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%29,93.0679016113281,0.969437181949615,37.0,16.0,5.0,0.984600007534027,4.0,24.0,2.33999991416931,0.953000009059906
-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%29,58.4878005981445,0.937023997306824,24.0,11.0,4.0,0.967999994754791,3.0,14.0,2.11999988555908,0.728999972343445
-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%29,62.086799621582,3.32734084129333,24.0,10.0,6.0,1.82410001754761,2.0,14.0,1.89999997615814,2.31599998474121
-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%29,72.0883026123047,0.141300812363625,32.0,13.0,0.0,0.375900000333786,3.0,19.0,2.67000007629395,1.06400001049042
-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%2C1-3H3,77.1585006713867,2.64420127868652,38.0,9.0,9.0,1.62609994411469,7.0,18.0,2.55999994277954,2.18099999427795
-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%29,58.6713981628418,0.31360000371933,28.0,11.0,4.0,-0.560000002384186,3.0,14.0,2.11999988555908,0.867999970912933
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,27.6229991912842,0.808021187782288,11.0,3.0,7.0,0.898899972438812,1.0,6.0,1.35000002384186,0.772000014781952
-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%2C1-2H3,84.4343032836914,8.22198295593262,34.0,13.0,12.0,2.86739993095398,7.0,20.0,1.89999997615814,3.48799991607666
-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%29,84.5046997070312,0.833386421203613,46.0,10.0,7.0,-0.912899971008301,6.0,26.0,1.35000002384186,0.615000009536743
-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%29,77.7021026611328,0.004802490118891,39.0,6.0,15.0,-0.069300003349781,8.0,21.0,2.23000001907349,-0.0930000022053719
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,50.2545013427734,1.57904350757599,35.0,0.0,13.0,-1.25660002231598,8.0,12.0,2.23000001907349,1.39100003242493
-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%29,180.300003051758,2.79157257080078,103.0,8.0,2.0,-1.67079997062683,3.0,53.0,3.88000011444092,2.33299994468689
-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%2C1-9H3,138.708999633789,11.5600004196167,86.0,10.0,16.0,3.40000009536743,14.0,35.0,4.53999996185303,10.8859996795654
-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%2C1-4H3,76.4418029785156,6.08510208129883,39.0,5.0,9.0,2.46679997444153,7.0,18.0,1.46000003814697,2.89400005340576
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,39.7487983703613,0.636165738105774,15.0,11.0,0.0,0.797599971294403,0.0,12.0,2.00999999046326,0.574999988079071
-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%29,68.2593994140625,6.10781812667847,25.0,10.0,0.0,2.47140002250671,1.0,17.0,1.67999994754791,1.7940000295639
-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%2C1-3H3,87.1532974243164,3.33573698997498,42.0,10.0,8.0,1.8264000415802,4.0,21.0,2.55999994277954,2.36800003051758
-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%29,58.3736991882324,6.40596103668213,29.0,10.0,5.0,2.53099989891052,2.0,14.0,2.33999991416931,2.32599997520447
-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%2C1-2H3,129.120407104492,11.2540121078491,52.0,13.0,10.0,3.35470008850098,8.0,32.0,3.66000008583069,3.33999991416931
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,24.5312995910645,0.254722088575363,13.0,4.0,7.0,-0.504700005054474,2.0,6.0,1.12999999523163,-0.551999986171722
-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%2C1-3H3,92.0572967529297,7.23018312454224,37.0,10.0,10.0,2.68889999389648,8.0,18.0,2.11999988555908,4.86399984359741
-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%29,30.781099319458,1.8722448348999,18.0,4.0,10.0,-1.36829996109009,4.0,9.0,1.01999998092651,-2.67899990081787
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,52.0735015869141,2.68238878250122,26.0,8.0,4.0,1.63779997825623,1.0,12.0,2.33999991416931,2.21499991416931
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,11.3299999237061,2.391352891922,18.0,11.0,2.0,-1.54639995098114,1.0,11.0,1.57000005245209,1.48099994659424
-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,79.9912033081055,5.09766101837158,26.0,16.0,4.0,2.25780010223389,3.0,19.0,2.11999988555908,1.17200005054474
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,,43.0,6.0,0.0,,0.0,18.0,3.32999992370605,12.1859998703003
-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%2C1-4H3,83.3276977539062,6.33327579498291,46.0,6.0,2.0,2.51659989356995,4.0,22.0,3.22000002861023,3.56800007820129
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,69.2407989501953,9.95907402038574,24.0,3.0,12.0,3.15580010414124,5.0,11.0,1.46000003814697,1.54799997806549
-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%29,67.7108001708984,3.44325137138367,34.0,11.0,5.0,1.8555999994278,3.0,16.0,2.33999991416931,2.0460000038147
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,14.3271999359131,1.07391774654388,19.0,13.0,2.0,-1.03629994392395,2.0,13.0,1.57000005245209,1.31900000572205
-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%2C9H2,83.6129989624023,4.38023042678833,37.0,6.0,6.0,2.0929000377655,6.0,20.0,2.45000004768372,1.74500000476837
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,14.7774000167847,1.00400400161743,6.0,2.0,3.0,1.00199997425079,0.0,2.0,1.57000005245209,1.54900002479553
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,2.88579988479614,0.00217155995778739,20.0,13.0,3.0,-0.0465999990701675,1.0,14.0,2.23000001907349,4.55900001525879
-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%29,18.7709999084473,0.266359210014343,24.0,14.0,4.0,0.516099989414215,3.0,16.0,1.78999996185303,3.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,59.2529983520508,13.0725631713867,12.0,6.0,0.0,3.61560010910034,0.0,12.0,1.46000003814697,4.27799987792969
-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%29,95.3277969360352,2.77222490310669,43.0,24.0,7.0,1.66499996185303,10.0,32.0,1.35000002384186,0.97000002861023
-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%2C1-2H3,119.27449798584,15.3914985656738,50.0,13.0,7.0,3.92319989204407,8.0,33.0,3.10999989509583,4.05800008773804
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,40.3881988525391,4.58302450180054,12.0,6.0,0.0,2.14079999923706,0.0,8.0,1.89999997615814,1.97000002861023
-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%29,62.492000579834,2.44296908378601,22.0,7.0,6.0,1.56299996376038,3.0,15.0,1.78999996185303,2.6949999332428
-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%2C1-2H3,106.148002624512,3.9338755607605,43.0,18.0,8.0,1.98339998722076,7.0,28.0,2.77999997138977,2.60599994659424
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,22.17799949646,5.01894426345825,20.0,0.0,0.0,-2.24029994010925,0.0,7.0,2.00999999046326,1.26199996471405
-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%29,53.6848983764648,0.52301824092865,24.0,13.0,6.0,-0.723200023174286,3.0,14.0,1.46000003814697,-1.09800004959106
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,52.4924011230469,1.07039713859558,24.0,12.0,4.0,1.03460001945496,4.0,14.0,2.11999988555908,0.523999989032745
-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%29,39.1697998046875,0.349281013011932,38.0,22.0,7.0,0.591000020503998,6.0,29.0,1.67999994754791,4.98600006103516
-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%2C1-3H3,126.307197570801,10.9322805404663,56.0,13.0,6.0,3.30640006065369,9.0,30.0,3.88000011444092,3.38899993896484
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,18.3390998840332,0.479002416133881,16.0,10.0,2.0,0.692099988460541,1.0,12.0,1.46000003814697,1.84500002861023
-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%29,99.480598449707,0.080655999481678,46.0,15.0,8.0,0.284000009298325,9.0,29.0,1.89999997615814,-0.254999995231628
-InChI%3D1S%2FCClN%2Fc2-1-3,12.7918996810913,0.38502025604248,3.0,2.0,3.0,0.620500028133392,0.0,2.0,1.35000002384186,0.426999986171722
-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%2C11H2,36.8516998291016,2.66864895820618,34.0,12.0,2.0,1.63359999656677,3.0,23.0,2.45000004768372,2.89199995994568
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,39.8829002380371,3.66837406158447,16.0,8.0,2.0,1.91530001163483,1.0,8.0,2.33999991416931,2.93700003623962
-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%2C1-3H3,87.0075988769531,1.3149209022522,43.0,9.0,11.0,1.1467000246048,9.0,21.0,2.67000007629395,2.40100002288818
-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%29,74.9352035522461,0.836676061153412,35.0,8.0,5.0,0.914699971675873,5.0,19.0,2.11999988555908,3.28500008583069
-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%29,63.7058982849121,2.78889989852905,25.0,11.0,7.0,1.66999995708466,3.0,15.0,1.78999996185303,1.4210000038147
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,44.9238014221191,0.430729687213898,31.0,0.0,3.0,0.656300008296967,1.0,11.0,2.45000004768372,3.21099996566772
-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%2C1-2H3,79.4259033203125,13.7522306442261,29.0,11.0,9.0,3.70840001106262,6.0,18.0,1.46000003814697,4.17500019073486
-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%29,89.8522033691406,5.93701934814453,39.0,16.0,4.0,2.43659996986389,5.0,24.0,2.67000007629395,3.55100011825562
-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%29,80.7099990844727,2.27557229995728,30.0,18.0,6.0,1.50849997997284,4.0,22.0,2.23000001907349,1.90699994564056
-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%29,67.3699035644531,3.92634224891663,39.0,4.0,5.0,1.9815000295639,4.0,16.0,1.89999997615814,1.98599994182587
-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%2C1-5H3,79.3767013549805,0.750648975372314,41.0,9.0,12.0,0.866400003433228,7.0,20.0,2.55999994277954,0.82099997997284
-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%29,66.2997970581055,0.163296803832054,31.0,13.0,5.0,0.404100000858307,4.0,16.0,2.11999988555908,1.4099999666214
-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%29,76.4582977294922,5.05395364761353,37.0,11.0,7.0,2.24810004234314,5.0,18.0,2.11999988555908,2.49900007247925
-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%2C13H2,105.415496826172,3.12936091423035,45.0,6.0,6.0,1.76900005340576,6.0,26.0,3.0,2.70199990272522
-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%29,85.4498977661133,4.15303659439087,35.0,14.0,6.0,2.0378999710083,6.0,25.0,2.11999988555908,2.6470000743866
-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%29,58.6402015686035,2.88490223884583,22.0,9.0,5.0,1.6985000371933,2.0,13.0,2.00999999046326,2.10400009155273
-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%2C1-3H3,107.731903076172,7.49719142913818,48.0,12.0,8.0,2.73810005187988,9.0,30.0,2.67000007629395,3.72699999809265
-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%29,55.0186004638672,1.54604351520538,38.0,4.0,4.0,-1.24339997768402,4.0,15.0,2.23000001907349,2.58200001716614
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,95.0817031860352,17.085823059082,41.0,4.0,19.0,4.13350009918213,12.0,18.0,1.35000002384186,4.97800016403198
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,75.6871032714844,5.79461193084717,32.0,3.0,16.0,2.40720009803772,6.0,15.0,1.89999997615814,3.82399988174438
-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,86.3010025024414,4.83911991119385,28.0,18.0,0.0,2.19980001449585,2.0,22.0,2.33999991416931,4.48199987411499
-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%29,50.2018013000488,0.83192640542984,41.0,17.0,7.0,-0.91210001707077,6.0,23.0,1.57000005245209,2.01900005340576
-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%2C1-2H3,113.627899169922,12.7513265609741,46.0,13.0,4.0,3.57089996337891,7.0,28.0,3.22000002861023,4.53399991989136
-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%2C1-3H3,90.4414978027344,3.61190032958984,47.0,6.0,9.0,1.90050005912781,6.0,22.0,2.67000007629395,2.48300004005432
-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%2C6H2,76.8093032836914,0.765975058078766,34.0,6.0,0.0,0.875199973583221,3.0,21.0,2.00999999046326,0.446000009775162
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,38.7808990478516,2.56128025054932,29.0,14.0,7.0,1.6003999710083,5.0,17.0,1.57000005245209,3.59200000762939
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,53.1730003356934,0.0965966433286667,35.0,3.0,8.0,-0.310799986124039,5.0,14.0,2.33999991416931,2.97699999809265
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,24.172700881958,3.31604099273682,5.0,0.0,3.0,1.82099997997284,0.0,3.0,1.24000000953674,2.41199994087219
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,53.1637001037598,6.71120834350586,14.0,6.0,3.0,2.59060001373291,1.0,11.0,1.57000005245209,2.19600009918213
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,86.9989013671875,4.41924476623535,39.0,6.0,21.0,2.10220003128052,10.0,20.0,1.35000002384186,2.70099997520447
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,43.3296012878418,0.430204808712006,19.0,10.0,4.0,0.655900001525879,2.0,11.0,2.00999999046326,1.22899997234344
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,21.364200592041,2.6153359413147,5.0,0.0,3.0,1.6172000169754,0.0,3.0,1.24000000953674,2.07399988174438
-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%29,78.3058013916016,1.02333450317383,33.0,17.0,4.0,-1.01160001754761,3.0,20.0,2.00999999046326,-0.734000027179718
-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%2C1-4H3,90.7730026245117,12.4693737030029,41.0,10.0,4.0,3.53119993209839,8.0,25.0,2.00999999046326,4.32100009918213
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,54.0810012817383,17.3339004516602,18.0,0.0,0.0,4.16340017318726,0.0,12.0,1.46000003814697,3.83400011062622
-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%29,88.7225036621094,0.698060274124146,44.0,6.0,3.0,0.835500001907349,3.0,25.0,2.67000007629395,3.50999999046326
-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%29,46.6750984191895,0.0813390389084816,24.0,11.0,14.0,-0.285199999809265,4.0,13.0,1.46000003814697,-0.00499999988824129
-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%2C1-2H3,76.3070983886719,4.85585308074951,33.0,7.0,3.0,2.20359992980957,2.0,18.0,2.89000010490417,3.09200000762939
-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%29,59.4832000732422,0.221370249986649,33.0,7.0,4.0,0.470499992370605,2.0,15.0,1.78999996185303,2.71000003814697
-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%2C1-2H3,123.634902954102,13.3582935333252,47.0,13.0,6.0,3.65490007400513,7.0,30.0,3.22000002861023,4.24399995803833
-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%2C1-2H3,46.3712997436523,0.0331239998340607,41.0,14.0,7.0,-0.181999996304512,8.0,24.0,1.67999994754791,4.6729998588562
-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%2C1-2H3,81.9688034057617,3.32187080383301,31.0,11.0,8.0,1.82260000705719,5.0,20.0,1.78999996185303,1.54499995708466
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,36.1110992431641,0.127020955085754,15.0,8.0,0.0,-0.356400012969971,0.0,8.0,1.89999997615814,0.243000000715256
-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%2C1H3,70.4076995849609,1.99515628814697,27.0,9.0,6.0,1.41250002384186,4.0,18.0,2.00999999046326,1.14199995994568
-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%2C1-3H3,76.3840026855469,0.810360014438629,38.0,13.0,6.0,0.900200009346008,5.0,21.0,2.33999991416931,0.0769999995827675
-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%29,76.3860015869141,0.339073300361633,36.0,10.0,3.0,0.582300007343292,2.0,20.0,2.45000004768372,3.8840000629425
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,41.125301361084,3.00363564491272,19.0,7.0,0.0,1.73310005664825,0.0,9.0,2.23000001907349,1.73000001907349
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,72.4266967773438,0.405641615390778,27.0,16.0,0.0,-0.636900007724762,0.0,18.0,2.55999994277954,-0.0230000000447035
-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%29,60.7728004455566,0.692390382289886,25.0,11.0,7.0,0.832099974155426,4.0,14.0,1.89999997615814,0.83899998664856
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,38.7957992553711,0.00504099996760488,26.0,3.0,4.0,-0.0710000023245811,2.0,12.0,1.89999997615814,1.24000000953674
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,29.5526008605957,4.32681608200073,24.0,0.0,0.0,-2.08010005950928,0.0,8.0,2.11999988555908,0.736000001430511
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,30.7637996673584,5.75616073608398,8.0,0.0,6.0,2.39919996261597,1.0,5.0,1.24000000953674,2.57599997520447
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,40.3573989868164,0.946145296096802,20.0,6.0,10.0,0.972699999809265,3.0,9.0,1.46000003814697,1.63300001621246
-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%2C1-3H3,82.8514022827148,2.34794330596924,42.0,7.0,8.0,1.53229999542236,5.0,21.0,2.33999991416931,2.32299995422363
-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%2C1-2H3,118.437103271484,11.8122816085815,47.0,13.0,6.0,3.4368999004364,7.0,30.0,3.22000002861023,3.89199995994568
-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%2C1-2H3,84.1751022338867,0.72948682308197,33.0,11.0,8.0,0.854099988937378,5.0,20.0,1.57000005245209,2.2590000629425
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,63.1865997314453,3.98361682891846,37.0,3.0,14.0,1.99590003490448,7.0,13.0,2.33999991416931,2.88199996948242
-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%2C1-3H3,89.127700805664,7.99701833724976,43.0,11.0,4.0,2.82789993286133,7.0,27.0,2.11999988555908,3.79699993133545
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,22.3526000976562,1.27938723564148,13.0,4.0,0.0,-1.1311000585556,0.0,7.0,1.35000002384186,-0.0240000002086163
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,42.2757987976074,1.06750226020813,18.0,7.0,11.0,1.03320002555847,4.0,10.0,1.12999999523163,1.20700001716614
-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%29,74.0213012695312,9.34219264984131,56.0,25.0,7.0,3.05649995803833,8.0,37.0,3.10999989509583,10.9490003585815
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,27.3439998626709,10.1531448364258,4.0,0.0,0.0,-3.18639993667603,0.0,6.0,1.01999998092651,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,25.2765998840332,2.30493116378784,9.0,2.0,5.0,1.51820003986359,1.0,4.0,1.57000005245209,2.09899997711182
-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%29,229.431701660156,0.00116281001828611,137.0,4.0,4.0,-0.0340999998152256,8.0,70.0,5.19999980926514,2.40199995040894
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,84.3436965942383,2.58309173583984,21.0,15.0,2.0,1.60720002651215,3.0,16.0,1.24000000953674,3.10800004005432
-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%2C1-4H3,89.3193969726562,0.0331604108214378,51.0,3.0,8.0,0.182099997997284,9.0,22.0,2.77999997138977,3.06900000572205
-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%2C1-7H3,92.6307983398438,4.82988548278809,56.0,7.0,22.0,2.19770002365112,11.0,21.0,3.22000002861023,5.90500020980835
-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%29,56.3357009887695,0.81396484375,24.0,10.0,6.0,0.902199983596802,3.0,13.0,2.00999999046326,0.754000008106232
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,16.4382991790771,1.15111446380615,5.0,0.0,2.0,1.07290005683899,0.0,2.0,1.35000002384186,1.51900005340576
-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%2C1-2H3,80.5628967285156,7.48186588287354,28.0,13.0,10.0,2.73530006408691,5.0,19.0,1.57000005245209,3.21900010108948
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,41.125301361084,3.00363564491272,19.0,7.0,0.0,1.73310005664825,0.0,9.0,2.23000001907349,1.30799996852875
-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%2C1-5H3,90.2550964355469,5.4256386756897,42.0,12.0,4.0,2.32929992675781,4.0,23.0,2.33999991416931,4.80800008773804
-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%2C22H2,87.4201965332031,9.71070289611816,34.0,8.0,6.0,3.11619997024536,4.0,27.0,1.24000000953674,2.29099988937378
-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%29,100.75700378418,24.0933723449707,41.0,19.0,11.0,4.90850019454956,8.0,33.0,1.67999994754791,3.74399995803833
-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%29,79.4873962402344,22.7433605194092,66.0,4.0,25.0,-4.76900005340576,20.0,24.0,2.67000007629395,4.17799997329712
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,26.2858009338379,1.26202750205994,19.0,3.0,0.0,-1.12339997291565,0.0,8.0,1.89999997615814,0.822000026702881
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,70.8383026123047,10.2886981964111,23.0,11.0,7.0,3.20760011672974,4.0,16.0,1.24000000953674,3.3289999961853
-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%2C1-2H3,83.2827987670898,0.58125376701355,35.0,15.0,5.0,0.762399971485138,4.0,24.0,1.35000002384186,2.52500009536743
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,47.146598815918,0.139875993132591,22.0,8.0,0.0,-0.374000012874603,0.0,12.0,1.46000003814697,-0.582000017166138
-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%29,60.0227012634277,3.41030097007751,26.0,10.0,7.0,1.84669995307922,3.0,14.0,2.11999988555908,2.32800006866455
-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%2C1-2H3,74.3812026977539,7.66016340255737,32.0,6.0,9.0,2.76769995689392,6.0,16.0,2.33999991416931,1.98500001430511
-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%2C1-2H3,71.9337005615234,1.54380619525909,36.0,12.0,9.0,1.24249994754791,9.0,20.0,2.33999991416931,1.49500000476837
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,28.8591003417969,2.74631190299988,21.0,4.0,3.0,-1.65719997882843,3.0,15.0,0.469999998807907,0.699000000953674
-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%29,7.79349994659424,0.348808348178864,20.0,8.0,0.0,0.59060001373291,1.0,16.0,2.11999988555908,2.50099992752075
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,53.7678985595703,0.283662766218185,27.0,9.0,14.0,0.532599985599518,5.0,13.0,1.46000003814697,0.953999996185303
-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%29,90.0426025390625,6.1931300163269,36.0,18.0,8.0,2.48860001564026,6.0,22.0,1.67999994754791,1.15400004386902
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,6.30700016021729,0.781632781028748,4.0,1.0,1.0,-0.884100019931793,0.0,1.0,1.46000003814697,0.0209999997168779
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,76.9517974853516,13.6434192657471,36.0,4.0,15.0,3.69370007514954,8.0,14.0,1.78999996185303,4.50099992752075
-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%2C1-2H3,70.4521026611328,0.86694723367691,50.0,17.0,8.0,0.931100010871887,12.0,26.0,2.55999994277954,1.82599997520447
-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%2C1-3H3,93.9814987182617,10.396110534668,56.0,15.0,3.0,-3.22429990768433,1.0,37.0,2.55999994277954,0.0540000014007092
\ No newline at end of file
+SMILES,XLogP,AMR,ALogp2,nAtom,nAtomP,nB,nAtomLC,ALogP,nRotB,MLogP
+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%2C4-6H2,1.83399999141693,86.92919921875,3.26452612876892,36.0,6.0,22.0,0.0,1.80680000782013,3.0,2.11999988555908
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,-0.225999996066093,61.7238006591797,1.89447700977325,36.0,2.0,15.0,0.0,1.37639999389648,0.0,2.55999994277954
+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,3.36500000953674,94.7104034423828,16.7772159576416,29.0,6.0,21.0,6.0,4.09600019454956,3.0,2.33999991416931
+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%29,0.966000020503998,124.218597412109,2.81803369522095,53.0,19.0,32.0,12.0,1.67869997024536,10.0,2.45000004768372
+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%2C3-4H2,2.76999998092651,77.7978973388672,7.41854190826416,27.0,5.0,19.0,7.0,2.72370004653931,3.0,1.67999994754791
+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%29,1.65799999237061,48.8867988586426,0.717917263507843,27.0,7.0,13.0,3.0,0.847299993038177,2.0,1.57000005245209
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,1.59200000762939,53.1162986755371,1.20626294612885,19.0,7.0,13.0,5.0,1.09829998016357,3.0,1.78999996185303
+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%2C1H3,1.64499998092651,82.3193969726562,0.27447122335434,40.0,11.0,26.0,4.0,0.523899972438812,5.0,2.11999988555908
+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%2C1H3,6.03599977493286,36.2949981689453,6.79332113265991,40.0,13.0,29.0,4.0,2.60640001296997,7.0,1.89999997615814
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,2.64599990844727,52.4303016662598,2.61307215690613,23.0,9.0,11.0,3.0,1.61650002002716,2.0,2.45000004768372
+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%2C1-4H3,7.65399980545044,106.09700012207,0.59382438659668,66.0,12.0,28.0,11.0,-0.770600020885468,16.0,3.66000008583069
+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%2C1H3,3.32200002670288,88.2409973144531,12.3868799209595,38.0,6.0,24.0,4.0,3.51950001716614,5.0,2.23000001907349
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.801999986171722,29.2457008361816,0.809640049934387,10.0,0.0,6.0,7.0,0.89980000257492,1.0,1.12999999523163
+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%29,1.52100002765656,96.6485977172852,0.00853776000440121,46.0,17.0,27.0,7.0,0.092399999499321,7.0,1.67999994754791
+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%2C11-15H2,0.96100002527237,97.663200378418,0.00270400010049343,46.0,8.0,26.0,5.0,-0.0520000010728836,6.0,3.0
+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%2C1-2H3,4.32600021362305,41.8664016723633,2.12926459312439,32.0,14.0,18.0,9.0,1.4592000246048,7.0,1.67999994754791
+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%2C1-3H3,4.20900011062622,88.0281982421875,14.3421268463135,41.0,6.0,28.0,7.0,3.78710007667542,6.0,2.23000001907349
+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%29,1.21099996566772,68.841796875,0.139128997921944,33.0,9.0,21.0,2.0,-0.372999995946884,1.0,2.45000004768372
+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%29,0.982999980449677,69.1834030151367,0.367599695920944,34.0,14.0,20.0,3.0,-0.606299996376038,3.0,2.23000001907349
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,-0.5,32.0351982116699,0.161684408783913,22.0,11.0,15.0,0.0,-0.402099996805191,0.0,2.00999999046326
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,-0.741999983787537,15.5367002487183,0.060565210878849,13.0,4.0,5.0,6.0,0.24609999358654,2.0,1.24000000953674
+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%2C1H3,1.82099997997284,90.053596496582,7.12569618225098,35.0,6.0,22.0,7.0,2.66939997673035,5.0,2.67000007629395
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,2.57100009918213,61.0769004821777,3.43175625801086,23.0,13.0,14.0,0.0,1.85249996185303,1.0,2.67000007629395
+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%29,1.22099995613098,30.2247009277344,0.916997730731964,21.0,0.0,9.0,0.0,0.957599997520447,0.0,1.78999996185303
+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%29,2.59899997711182,49.0110015869141,3.76592826843262,32.0,9.0,15.0,6.0,1.94060003757477,3.0,1.78999996185303
+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%29,2.20900011062622,66.9095993041992,5.43216228485107,30.0,10.0,15.0,5.0,2.3306999206543,3.0,2.23000001907349
+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%29,4.36899995803833,114.379302978516,12.7691879272461,55.0,19.0,28.0,10.0,3.57340002059937,6.0,3.32999992370605
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.180000007152557,39.6609001159668,2.4121196269989,17.0,9.0,9.0,0.0,-1.55309998989105,0.0,1.78999996185303
+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%2C1-3H3,1.98199999332428,82.2531967163086,3.18479704856873,40.0,7.0,21.0,8.0,1.78460001945496,5.0,2.33999991416931
+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%2C5-6H2,2.31100010871887,69.720703125,5.16607427597046,29.0,9.0,20.0,3.0,2.27290010452271,3.0,2.00999999046326
+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,-0.231000006198883,57.7993011474609,0.547599971294403,25.0,14.0,15.0,8.0,-0.740000009536743,3.0,1.57000005245209
+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%29,1.88699996471405,106.464797973633,2.56096005439758,39.0,11.0,28.0,3.0,1.60029995441437,3.0,2.33999991416931
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,-0.958999991416931,31.4822998046875,1.80983209609985,14.0,9.0,9.0,3.0,-1.34529995918274,1.0,1.57000005245209
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.096000000834465,51.5987014770508,0.02076480910182,28.0,10.0,13.0,14.0,0.144099995493889,5.0,1.46000003814697
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.39300000667572,21.6485004425049,0.835578799247742,12.0,5.0,5.0,6.0,0.914099991321564,1.0,1.67999994754791
+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%2C1H3,3.21099996566772,116.319297790527,4.18939018249512,46.0,13.0,31.0,0.0,2.04679989814758,5.0,3.22000002861023
+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%2C1-2H3,5.99100017547607,48.3504981994629,2.91180086135864,46.0,19.0,32.0,10.0,1.70640003681183,10.0,2.23000001907349
+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%2C1-4H3,2.00699996948242,77.2726974487305,3.85768890380859,38.0,4.0,18.0,19.0,1.96410000324249,11.0,1.57000005245209
+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%2C1-2H3,5.29500007629395,67.4766006469727,6.37057590484619,53.0,22.0,39.0,7.0,2.5239999294281,9.0,2.33999991416931
+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,-0.159999996423721,96.6369018554688,0.854700267314911,44.0,23.0,28.0,8.0,-0.924499988555908,7.0,1.78999996185303
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,1.86800003051758,63.097900390625,0.839972257614136,28.0,9.0,14.0,8.0,0.916499972343445,4.0,2.33999991416931
+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%29,1.19599997997284,52.6820983886719,1.38297605514526,22.0,7.0,13.0,5.0,1.17599999904633,3.0,2.00999999046326
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.017000000923872,23.6714992523193,0.175728633999825,25.0,2.0,12.0,3.0,-0.419200003147125,3.0,1.46000003814697
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.89400005340576,63.867000579834,2.2284517288208,24.0,13.0,14.0,0.0,1.49279999732971,2.0,2.67000007629395
+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%2C1-2H3,1.23099994659424,79.899299621582,1.33333206176758,37.0,7.0,23.0,5.0,1.15470004081726,5.0,2.33999991416931
+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%2C1-2H3,5.99100017547607,48.3504981994629,2.91180086135864,46.0,19.0,32.0,10.0,1.70640003681183,10.0,2.23000001907349
+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%29,2.32999992370605,84.361099243164,0.00801024958491325,41.0,9.0,20.0,10.0,-0.0895000025629997,7.0,2.55999994277954
+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%2C1-6H3,4.89300012588501,98.17919921875,8.51880931854248,55.0,6.0,23.0,4.0,2.9186999797821,5.0,3.44000005722046
+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%29,0.544000029563904,60.3378982543945,1.40043556690216,33.0,4.0,16.0,6.0,1.18340003490448,3.0,1.67999994754791
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,4.16699981689453,72.6323013305664,9.18393039703369,33.0,4.0,13.0,14.0,3.03049993515015,9.0,1.67999994754791
+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%29,4.5460000038147,111.549301147461,10.1359453201294,54.0,18.0,27.0,10.0,3.18370008468628,7.0,3.44000005722046
+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%29,2.20799994468689,89.5288009643555,8.72316265106201,38.0,20.0,23.0,5.0,2.95350003242493,5.0,2.55999994277954
+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%2C1H3,4.0939998626709,75.2729034423828,18.5795478820801,58.0,3.0,24.0,17.0,-4.31040000915527,14.0,2.77999997138977
+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%2C1-5H3,2.46000003814697,79.1855010986328,1.90633249282837,39.0,12.0,19.0,7.0,1.38069999217987,7.0,1.78999996185303
+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%2C1-3H3,2.63499999046326,95.3197021484375,4.52200222015381,42.0,12.0,24.0,8.0,2.12649989128113,7.0,2.89000010490417
+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%2C1-4H3,2.20700001716614,72.6631011962891,1.61239206790924,35.0,12.0,18.0,7.0,1.26979994773865,7.0,1.67999994754791
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,1.29100000858307,49.7907981872559,0.00073441001586616,33.0,4.0,12.0,13.0,-0.0271000005304813,7.0,2.00999999046326
+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%2C3-6H2,0.526000022888184,16.86669921875,0.499707609415054,31.0,11.0,17.0,4.0,-0.706900000572205,7.0,1.78999996185303
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.20200002193451,52.7841987609863,3.64580845832825,17.0,7.0,11.0,0.0,1.90939998626709,0.0,1.89999997615814
+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%2C1-2H2,0.83899998664856,76.9888000488281,4.69155597686768,25.0,4.0,21.0,0.0,2.16599988937378,0.0,1.35000002384186
+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,-0.727999985218048,102.546501159668,0.242359295487404,46.0,22.0,30.0,7.0,-0.492300003767014,7.0,2.11999988555908
+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%2C1-4H3,2.65799999237061,91.6577987670898,0.6146559715271,52.0,5.0,25.0,9.0,0.783999979496002,9.0,1.89999997615814
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,2.26799988746643,50.0533981323242,2.21414399147034,26.0,6.0,11.0,12.0,1.48800003528595,4.0,1.67999994754791
+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%2C1-4H3,0.728999972343445,53.0139007568359,1.70276403427124,34.0,9.0,18.0,3.0,1.30490005016327,2.0,1.78999996185303
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0520000010728836,2.88579988479614,0.70677649974823,4.0,4.0,3.0,4.0,-0.840699970722198,0.0,1.01999998092651
+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%2C1-5H3,6.89300012588501,46.3053016662598,0.650926232337952,42.0,13.0,21.0,5.0,0.80680000782013,6.0,2.23000001907349
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,1.46399998664856,70.3099975585938,5.2399787902832,29.0,4.0,16.0,8.0,2.28909993171692,6.0,1.01999998092651
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.80400002002716,47.7925987243652,0.624890267848969,22.0,9.0,11.0,2.0,-0.790499985218048,2.0,2.00999999046326
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,-1.87999999523163,20.5160999298096,1.98274564743042,14.0,0.0,5.0,6.0,-1.40810000896454,2.0,1.46000003814697
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,3.44000005722046,64.1875991821289,7.75232648849487,22.0,12.0,14.0,0.0,2.78430008888245,1.0,2.67000007629395
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,-0.46000000834465,78.5476989746094,3.13183808326721,47.0,5.0,27.0,5.0,-1.769700050354,8.0,1.67999994754791
+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%2C1-2H3,7.9559998512268,42.6431999206543,0.690062463283539,56.0,13.0,35.0,10.0,0.830699980258942,10.0,3.54999995231628
+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%29,3.66799998283386,95.4693984985352,1.60731685161591,44.0,10.0,25.0,5.0,1.26779997348785,5.0,3.10999989509583
+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%2C1-3H3,6.42500019073486,116.032600402832,26.6266326904297,51.0,12.0,31.0,7.0,5.16009998321533,7.0,3.32999992370605
+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%29,1.35000002384186,62.3646011352539,2.23981165885925,20.0,13.0,16.0,3.0,1.49660003185272,1.0,2.00999999046326
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,4.02799987792969,74.8251037597656,9.41078281402588,24.0,11.0,16.0,7.0,3.06769990921021,4.0,1.46000003814697
+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%2C1-3H3,3.20499992370605,83.4717025756836,12.6921186447144,32.0,11.0,19.0,12.0,3.56259989738464,5.0,1.57000005245209
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,3.91799998283386,59.4714012145996,5.83512353897095,22.0,12.0,13.0,0.0,2.41560006141663,1.0,2.77999997138977
+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,2.80200004577637,88.0734024047852,8.77818393707275,25.0,15.0,20.0,3.0,2.96280002593994,2.0,2.00999999046326
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.347000002861023,18.7336006164551,0.782163381576538,12.0,5.0,6.0,0.0,-0.884400010108948,0.0,1.24000000953674
+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%2C1-4H3,2.67199993133545,101.783798217773,5.58187866210938,47.0,9.0,25.0,10.0,2.36260008811951,7.0,3.22000002861023
+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%2C1-5H3,2.43300008773804,93.1490020751953,6.57358312606812,44.0,12.0,22.0,5.0,2.56389999389648,3.0,2.67000007629395
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,1.07700002193451,69.9196014404297,1.01143252849579,37.0,10.0,17.0,18.0,1.00569999217987,8.0,1.67999994754791
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.68199992179871,11.273699760437,0.301181435585022,19.0,12.0,13.0,2.0,0.548799991607666,2.0,1.57000005245209
+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%2C2H3,2.18799996376038,71.6328964233398,5.51592206954956,27.0,12.0,19.0,2.0,2.34859991073608,2.0,2.11999988555908
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.94599997997284,52.4924011230469,1.07039713859558,24.0,12.0,14.0,4.0,1.03460001945496,4.0,2.11999988555908
+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%2C1-4H3,3.19700002670288,87.4697036743164,0.953161716461182,49.0,7.0,26.0,4.0,0.97630000114441,5.0,3.0
+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%2C1-2H3,3.64599990844727,73.9672012329102,0.0384944416582584,42.0,12.0,20.0,7.0,-0.196199998259544,10.0,2.77999997138977
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.44199991226196,44.0035018920898,3.17089247703552,21.0,6.0,9.0,3.0,1.78069996833801,1.0,2.45000004768372
+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%2C1-2H3,3.19300007820129,99.8277969360352,10.2784357070923,40.0,11.0,24.0,12.0,3.20600008964539,8.0,2.00999999046326
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.61999988555908,56.1422996520996,7.20278263092041,13.0,7.0,12.0,0.0,2.68379998207092,0.0,1.46000003814697
+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%2C1H3,7.46600008010864,95.372200012207,1.20450627803802,48.0,15.0,26.0,12.0,1.0974999666214,11.0,2.89000010490417
+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%2C1-3H3,2.8840000629425,86.7435989379883,1.72055685520172,41.0,11.0,21.0,10.0,1.31169998645782,6.0,3.0
+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%2C1-2H3,1.99100005626678,114.407402038574,1.46434199810028,49.0,19.0,29.0,4.0,1.21010005474091,6.0,3.10999989509583
+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%2C1-4H3,2.08100008964539,82.6396026611328,1.91185927391052,41.0,9.0,19.0,10.0,1.38269996643066,7.0,2.67000007629395
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,2.26600003242493,58.2458992004395,8.26735019683838,20.0,5.0,12.0,13.0,2.87529993057251,5.0,0.910000026226044
+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%2C1-2H3,4.00799989700317,118.564903259277,11.2004013061523,47.0,13.0,31.0,6.0,3.34669995307922,7.0,3.10999989509583
+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%29,2.11100006103516,82.7414016723633,1.24970042705536,34.0,15.0,22.0,6.0,1.11790001392365,3.0,2.00999999046326
+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%2C1-5H3,3.07500004768372,81.5680999755859,4.06869220733643,40.0,11.0,19.0,9.0,2.0171000957489,7.0,2.00999999046326
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,3.66199994087219,72.3348007202148,4.59888029098511,29.0,6.0,14.0,8.0,2.14450001716614,5.0,2.11999988555908
+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%29,3.7739999294281,42.0199012756348,0.153507232666016,29.0,12.0,17.0,3.0,0.391799986362457,2.0,2.33999991416931
+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%29,1.85500001907349,96.1724014282227,0.360480159521103,50.0,10.0,29.0,2.0,-0.600399971008301,4.0,2.77999997138977
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,2.5699999332428,54.1688003540039,0.987638413906097,34.0,4.0,16.0,0.0,-0.993799984455109,0.0,2.55999994277954
+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%2C1-2H3,2.63299989700317,100.894401550293,6.43586158752441,38.0,6.0,23.0,8.0,2.53690004348755,5.0,2.77999997138977
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.0430000014603138,49.6941986083984,0.221746817231178,27.0,10.0,13.0,14.0,0.470899999141693,6.0,1.46000003814697
+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%29,4.69399976730347,61.4561996459961,11.6110563278198,51.0,4.0,19.0,20.0,-3.40750002861023,15.0,2.55999994277954
+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%2C2-6H3,2.9449999332428,86.4591979980469,14.1676959991455,46.0,4.0,23.0,4.0,3.76399993896484,5.0,3.22000002861023
+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%2C1-2H3,3.58299994468689,95.7761993408203,0.135497614741325,47.0,14.0,28.0,10.0,0.368099987506866,10.0,2.67000007629395
+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%29,0.513000011444092,98.4304962158203,0.654480993747711,42.0,23.0,28.0,7.0,0.809000015258789,8.0,1.78999996185303
+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%29,0.580999970436096,91.4300994873047,0.0668739601969719,45.0,19.0,27.0,7.0,-0.258599996566772,6.0,1.67999994754791
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.15299999713898,65.427001953125,0.125245213508606,28.0,11.0,15.0,4.0,0.353899985551834,3.0,2.55999994277954
+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%2C1H3,2.32299995422363,95.2941970825195,8.43089294433594,42.0,6.0,26.0,3.0,2.90359997749329,3.0,3.0
+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%2C1H3,2.47099995613098,50.7649993896484,1.08201599121094,35.0,17.0,25.0,3.0,1.04019999504089,6.0,2.11999988555908
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,1.47000002861023,53.8456993103027,2.58212757110596,18.0,7.0,14.0,5.0,1.60689997673035,3.0,1.46000003814697
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,-0.178000003099442,36.4584999084473,3.09513640403748,20.0,7.0,12.0,4.0,-1.75929999351501,2.0,1.46000003814697
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.497000008821487,40.5047988891602,0.0523036904633045,17.0,10.0,10.0,2.0,-0.228699997067451,1.0,1.89999997615814
+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%2C1H3,4.80200004577637,45.0452995300293,1.01949405670166,40.0,13.0,25.0,5.0,1.00969994068146,8.0,1.89999997615814
+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%29,0.727999985218048,52.4916000366211,0.0960380136966705,20.0,8.0,15.0,5.0,0.309899985790253,3.0,1.35000002384186
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.901000022888184,39.2218017578125,0.33108514547348,14.0,7.0,8.0,0.0,0.575399994850159,0.0,1.89999997615814
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,4.80999994277954,59.7634010314941,11.2600517272949,6.0,2.0,5.0,6.0,3.35560011863708,0.0,1.24000000953674
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,1.34399998188019,58.9953002929688,1.72344386577606,29.0,6.0,16.0,5.0,1.3128000497818,4.0,2.45000004768372
+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%2C1-3H3,0.987999975681305,87.268798828125,11.5294198989868,55.0,15.0,35.0,3.0,-3.39549994468689,1.0,2.77999997138977
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,-0.837999999523163,15.0614004135132,0.0602702498435974,13.0,4.0,5.0,6.0,0.24549999833107,2.0,1.24000000953674
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,2.28800010681152,52.271598815918,0.141902893781662,31.0,3.0,11.0,12.0,0.376700013875961,7.0,2.11999988555908
+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%2C1-4H3,5.04899978637695,45.494800567627,1.2600063085556,39.0,13.0,23.0,7.0,1.12249994277954,6.0,1.78999996185303
+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,4.05600023269653,93.4157028198242,23.1062870025635,28.0,6.0,20.0,5.0,4.80690002441406,3.0,2.45000004768372
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.444000005722046,62.8418006896973,0.574715614318848,28.0,13.0,17.0,3.0,-0.758099973201752,1.0,1.89999997615814
+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%2C1-4H3,4.44899988174438,113.098602294922,13.5335693359375,52.0,13.0,28.0,4.0,3.67880010604858,7.0,3.66000008583069
+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%29,1.87199997901917,54.2915000915527,0.992016017436981,25.0,8.0,15.0,5.0,0.995999991893768,2.0,1.89999997615814
+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%29,1.09300005435944,85.3779983520508,0.0867302492260933,39.0,16.0,24.0,7.0,0.29449999332428,4.0,1.57000005245209
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,1.37000000476837,51.1553993225098,0.107912249863148,25.0,10.0,13.0,6.0,0.328500002622604,4.0,2.23000001907349
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,2.72699999809265,22.2140007019043,10.8754844665527,5.0,0.0,4.0,5.0,3.29780006408691,0.0,1.12999999523163
+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%29,2.04200005531311,57.8689002990723,3.95691657066345,27.0,10.0,16.0,6.0,1.98919999599457,3.0,1.89999997615814
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,2.62700009346008,60.9308013916016,0.846768021583557,32.0,3.0,12.0,13.0,0.920199990272522,8.0,1.78999996185303
+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,0.736999988555908,62.2831001281738,1.51905620098114,28.0,8.0,20.0,2.0,1.23249995708466,1.0,2.11999988555908
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.314999997615814,41.1959991455078,0.0074304398149252,20.0,6.0,9.0,10.0,-0.0861999988555908,3.0,1.24000000953674
+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,-3.09400010108948,39.0512008666992,0.972590446472168,20.0,3.0,10.0,11.0,-0.986199975013733,5.0,1.35000002384186
+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%29,2.29200005531311,63.7247009277344,3.01439046859741,26.0,14.0,16.0,5.0,1.73619997501373,2.0,2.45000004768372
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.60399997234344,35.6720008850098,3.14033842086792,12.0,6.0,7.0,0.0,1.77209997177124,0.0,2.00999999046326
+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%29,8.26299953460693,102.640800476074,0.762129008769989,67.0,3.0,30.0,7.0,0.873000025749207,4.0,3.76999998092651
+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%2C1-2H3,1.91199994087219,109.198997497559,1.84660923480988,49.0,11.0,29.0,7.0,1.35889995098114,8.0,2.67000007629395
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.52700001001358,47.5918006896973,1.5331392288208,20.0,4.0,11.0,12.0,1.23819994926453,4.0,1.01999998092651
+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%29,3.83299994468689,78.2163009643555,0.365541160106659,41.0,11.0,22.0,7.0,0.604600012302399,6.0,2.23000001907349
+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%2C1H3,4.8289999961853,43.6666984558105,2.4351601600647,36.0,13.0,23.0,7.0,1.56050002574921,8.0,1.57000005245209
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.5,47.3516006469727,2.38980674743652,23.0,7.0,10.0,0.0,1.54589998722076,0.0,2.33999991416931
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,2.58999991416931,17.5790004730225,9.06612110137939,5.0,0.0,4.0,5.0,3.01099991798401,0.0,1.12999999523163
+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,0.651000022888184,97.0450973510742,0.790854513645172,34.0,6.0,24.0,2.0,0.889299988746643,3.0,2.77999997138977
+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%2C1-2H3,1.12199997901917,66.5615997314453,2.97562503814697,30.0,6.0,17.0,0.0,1.72500002384186,2.0,2.33999991416931
+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%29,1.65400004386902,92.1615982055664,1.5946638584137,48.0,10.0,30.0,2.0,-1.26279997825623,3.0,2.77999997138977
+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%2C1-2H3,2.10599994659424,89.7050018310547,6.84973573684692,37.0,10.0,21.0,0.0,2.61719989776611,2.0,3.10999989509583
+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%2C1H3,2.06599998474121,54.3664016723633,0.636325299739838,27.0,12.0,15.0,6.0,-0.797699987888336,4.0,2.00999999046326
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,3.48000001907349,33.2788009643555,0.918530583381653,26.0,14.0,16.0,7.0,0.958400011062622,5.0,1.46000003814697
+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%2C1-2H3,2.96799993515015,90.2190017700195,5.23906326293945,38.0,14.0,26.0,7.0,2.28889989852905,7.0,2.23000001907349
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,2.83200001716614,71.3572006225586,6.29708814620972,24.0,12.0,18.0,4.0,2.50939989089966,4.0,1.67999994754791
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,-0.794000029563904,46.2379989624023,0.365178495645523,22.0,7.0,11.0,4.0,-0.604300022125244,2.0,2.00999999046326
+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%2C10-11H2,2.52900004386902,74.8595962524414,2.66799545288086,31.0,13.0,19.0,2.0,1.63339996337891,4.0,2.89000010490417
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,1.76499998569489,12.6099996566772,0.023870250210166,19.0,10.0,11.0,2.0,-0.154499992728233,1.0,1.78999996185303
+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%2C1-2H3,3.35899996757507,92.7779998779297,8.20249557495117,36.0,10.0,22.0,10.0,2.86400008201599,7.0,1.78999996185303
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.58899998664856,43.3296012878418,0.430204808712006,19.0,10.0,11.0,4.0,0.655900001525879,2.0,2.00999999046326
+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%29,4.35500001907349,95.885597229004,1.91462564468384,46.0,14.0,22.0,10.0,1.38370001316071,9.0,2.33999991416931
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.416999995708466,65.9386978149414,0.43877375125885,35.0,11.0,17.0,6.0,0.662400007247925,4.0,2.00999999046326
+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%2C1H3,7.50799989700317,92.7425003051758,36.4622764587402,76.0,3.0,30.0,23.0,-6.03840017318726,20.0,3.44000005722046
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.834999978542328,55.7243003845215,0.0070728100836277,18.0,8.0,10.0,2.0,0.0841000005602837,1.0,1.46000003814697
+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%29,1.00399994850159,56.019401550293,0.0901800915598869,31.0,3.0,14.0,4.0,-0.300300002098083,2.0,1.89999997615814
+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%2C1-2H3,6.21500015258789,138.95979309082,27.2818183898926,49.0,13.0,32.0,6.0,5.22319984436035,8.0,3.0
+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%29,2.48499989509583,34.1375007629395,0.0295152403414249,27.0,7.0,18.0,4.0,-0.171800002455711,4.0,1.57000005245209
+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,5.97900009155273,88.0130996704102,28.6899490356445,22.0,0.0,25.0,0.0,5.35629987716675,0.0,1.35000002384186
+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%2C1-2H3,2.69199991226196,86.383903503418,5.56346559524536,40.0,8.0,21.0,9.0,2.35870003700256,7.0,1.89999997615814
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,2.40599989891052,59.7775993347168,6.53518104553223,14.0,10.0,14.0,2.0,2.55640006065369,0.0,1.67999994754791
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,2.37199997901917,59.0262985229492,4.73889350891113,32.0,6.0,13.0,14.0,2.17689990997314,5.0,1.89999997615814
+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%2C1H3,4.83199977874756,14.6127996444702,9.83073329925537,37.0,6.0,24.0,3.0,3.13540005683899,4.0,2.55999994277954
+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%2C1H2,4.35500001907349,78.1775970458984,17.9996547698975,24.0,2.0,20.0,0.0,4.24259996414185,0.0,1.67999994754791
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.41400003433228,69.4048004150391,15.5511922836304,20.0,11.0,17.0,5.0,3.94350004196167,2.0,1.67999994754791
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.9200000166893,23.17919921875,1.11978721618652,17.0,2.0,7.0,0.0,-1.05820000171661,0.0,2.00999999046326
+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,0.189999997615814,92.4567031860352,0.185244157910347,34.0,6.0,24.0,2.0,0.430400013923645,3.0,2.77999997138977
+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%2C1H3,3.51600003242493,95.2766036987305,0.00808200985193253,41.0,7.0,24.0,9.0,0.0899000018835068,8.0,2.23000001907349
+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%2C1-2H3,1.44400000572205,116.773002624512,0.757422089576721,47.0,28.0,32.0,8.0,0.870299994945526,8.0,3.0
+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%2C1-3H3,2.9449999332428,91.869499206543,4.81846380233765,42.0,10.0,22.0,8.0,2.19510006904602,4.0,2.45000004768372
+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,-1.02900004386902,52.5013008117676,0.096100002527237,16.0,10.0,13.0,2.0,0.310000002384186,1.0,1.35000002384186
+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%2C3-4H2,2.26799988746643,68.1818008422852,10.4619903564453,24.0,5.0,17.0,5.0,3.23449993133545,2.0,1.67999994754791
+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%2C1-6H3,5.3899998664856,102.402496337891,8.75094699859619,51.0,7.0,24.0,3.0,2.95819997787476,4.0,3.54999995231628
+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%29,8.08500003814697,24.1284008026123,0.471831619739532,53.0,35.0,39.0,3.0,-0.686900019645691,7.0,2.77999997138977
+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%2C1H3,2.53800010681152,82.8873977661133,0.0158508103340864,41.0,6.0,21.0,7.0,0.125900000333786,6.0,2.33999991416931
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,3.08400011062622,55.1842002868652,6.60284423828125,25.0,7.0,12.0,4.0,2.56960010528564,1.0,2.33999991416931
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,1.79200005531311,61.0800018310547,2.35745310783386,30.0,12.0,16.0,5.0,1.53540003299713,6.0,2.33999991416931
+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%29,2.16899991035461,57.8325004577637,2.15208911895752,19.0,7.0,14.0,5.0,1.46700000762939,3.0,1.67999994754791
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.637000024318695,32.1301002502441,0.136530250310898,20.0,0.0,6.0,7.0,-0.369500011205673,2.0,1.78999996185303
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,1.54100000858307,53.0596008300781,0.681615352630615,22.0,7.0,13.0,6.0,0.825600028038025,3.0,2.00999999046326
+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%29,2.06800007820129,63.7770004272461,1.71767234802246,31.0,11.0,17.0,5.0,1.31060004234314,2.0,2.33999991416931
+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%2C1-2H3,2.65599989891052,81.9279022216797,3.38817644119263,35.0,6.0,19.0,6.0,1.84070003032684,4.0,3.0
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,1.56599998474121,48.119800567627,0.271649450063705,23.0,6.0,10.0,4.0,0.521200001239777,2.0,2.33999991416931
+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%2C1-8H3,9.92399978637695,151.312805175781,49.1232757568359,75.0,21.0,33.0,24.0,7.00880002975464,10.0,4.65000009536743
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,-0.0860000029206276,45.9813995361328,0.153663992881775,17.0,12.0,13.0,0.0,-0.391999989748001,0.0,1.67999994754791
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,1.74300003051758,53.0308990478516,1.4563661813736,19.0,10.0,13.0,2.0,1.20679998397827,2.0,1.78999996185303
+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%2C1-2H3,3.97699999809265,86.5752029418945,0.750475704669952,49.0,8.0,23.0,8.0,-0.866299986839294,6.0,2.77999997138977
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.88400000333786,27.1212005615234,0.00831743981689215,12.0,8.0,8.0,0.0,0.0912000015377998,0.0,1.46000003814697
+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%2C1-4H3,3.07800006866455,43.2781982421875,1.65508222579956,34.0,11.0,17.0,3.0,1.28649997711182,2.0,2.77999997138977
+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%2C1H3,1.35099995136261,72.2846984863281,1.06956958770752,33.0,10.0,21.0,3.0,1.03419995307922,3.0,1.89999997615814
+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%2C1H3,1.83299994468689,87.2169036865234,0.0832322463393211,43.0,6.0,24.0,3.0,0.288500010967255,5.0,2.33999991416931
+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%2C1-2H3,2.28099989891052,95.258399963379,5.61168718338013,38.0,6.0,23.0,8.0,2.36890006065369,5.0,2.77999997138977
+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%2C1-3H3,2.22199988365173,77.7130966186523,1.08284831047058,38.0,9.0,18.0,8.0,1.04059994220734,7.0,2.55999994277954
+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%2C1-2H3,1.30099999904633,72.9450988769531,3.74925780296326,29.0,11.0,20.0,0.0,1.93630003929138,1.0,2.33999991416931
+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,3.54999995231628,75.8010025024414,16.2626686096191,22.0,2.0,19.0,0.0,4.0327000617981,0.0,1.78999996185303
+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%29,2.11800003051758,57.7757987976074,1.42635250091553,22.0,7.0,14.0,6.0,1.19430005550385,3.0,1.89999997615814
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,1.44000005722046,34.782600402832,1.22235131263733,14.0,6.0,7.0,8.0,1.1055999994278,3.0,1.01999998092651
+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%2C1-14H3,1.62100005149841,239.149795532227,6.1370153427124,147.0,6.0,69.0,3.0,-2.47729992866516,13.0,4.76000022888184
+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%2C1-2H3,1.22899997234344,64.8467025756836,1.39428865909576,35.0,12.0,18.0,6.0,-1.18079996109009,8.0,2.33999991416931
+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,-0.363000005483627,43.7458000183105,3.61380100250244,26.0,6.0,15.0,2.0,-1.90100002288818,1.0,1.67999994754791
+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%2C1-9H3,5.63000011444092,182.957992553711,6.62238740921021,123.0,3.0,57.0,2.0,-2.57340002059937,9.0,4.98000001907349
+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%2C1-4H3,6.64499998092651,48.3031997680664,1.73211920261383,49.0,13.0,28.0,6.0,1.31610000133514,6.0,3.44000005722046
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,1.61099994182587,45.36669921875,3.92000389099121,13.0,8.0,10.0,2.0,1.97990000247955,0.0,1.89999997615814
+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%2C3H2,4.1560001373291,78.0286026000977,9.36849689483643,26.0,2.0,21.0,0.0,3.06080007553101,0.0,2.11999988555908
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.592999994754791,66.8199996948242,6.76884269714355,21.0,10.0,17.0,0.0,2.60170006752014,0.0,2.00999999046326
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,2.75,26.9811992645264,4.09981489181519,5.0,0.0,3.0,3.0,2.02480006217957,0.0,1.24000000953674
+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%29,2.18400001525879,54.185001373291,0.434149205684662,30.0,7.0,14.0,4.0,0.658900022506714,2.0,1.67999994754791
+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%2C1-2H3,3.38199996948242,97.2703018188477,9.43902683258057,36.0,7.0,22.0,5.0,3.07229995727539,5.0,2.67000007629395
+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%2C1H2,3.00500011444092,76.1249008178711,5.46671152114868,27.0,2.0,23.0,0.0,2.33809995651245,0.0,2.00999999046326
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.637000024318695,32.1301002502441,0.136530250310898,20.0,0.0,6.0,7.0,-0.369500011205673,2.0,1.78999996185303
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,1.94799995422363,46.2974014282227,0.0911436080932617,29.0,3.0,12.0,5.0,-0.301899999380112,3.0,2.11999988555908
+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%29,3.57299995422363,93.6939010620117,0.101697206497192,52.0,11.0,25.0,6.0,-0.318899989128113,8.0,2.77999997138977
+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%2C1-3H3,4.64900016784668,95.9421997070312,0.0500864386558533,49.0,8.0,23.0,9.0,0.223800003528595,9.0,2.67000007629395
+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%2C2-4H3,2.72300004959106,92.5934982299805,1.51388418674469,50.0,7.0,25.0,7.0,1.23039996623993,7.0,3.0
+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%2C1-3H3,3.89599990844727,92.9802017211914,9.07093906402588,38.0,16.0,23.0,9.0,3.01180005073547,6.0,2.11999988555908
+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%2C1-2H3,4.57600021362305,35.9766006469727,0.191668838262558,42.0,17.0,27.0,8.0,0.437799990177155,7.0,2.67000007629395
+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%2C1-3H3,2.55100011825562,98.2141036987305,3.43620371818542,40.0,13.0,22.0,6.0,1.85370004177094,3.0,3.0
+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%2C1-5H3,3.85999989509583,141.991592407227,6.61261224746704,65.0,15.0,36.0,5.0,2.5715000629425,8.0,3.99000000953674
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,3.17499995231628,77.7763977050781,7.04424667358398,31.0,11.0,16.0,7.0,2.65409994125366,5.0,1.89999997615814
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.057000041008,7.91300010681152,0.120062246918678,11.0,7.0,7.0,2.0,-0.346500009298325,1.0,1.78999996185303
+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,3.03200006484985,73.127197265625,9.23065948486328,23.0,2.0,21.0,0.0,3.03819990158081,0.0,1.67999994754791
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,1.98199999332428,42.6464004516602,3.79821109771729,24.0,4.0,10.0,0.0,1.94889998435974,0.0,2.33999991416931
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.564000010490417,41.1491012573242,0.0852056071162224,18.0,8.0,9.0,2.0,-0.291900008916855,1.0,2.00999999046326
+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%29,0.861000001430511,69.2175979614258,1.01747572422028,34.0,4.0,15.0,16.0,1.00870001316071,9.0,1.46000003814697
+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%29,2.77600002288818,219.49870300293,15.1756992340088,93.0,20.0,54.0,4.0,3.89560008049011,13.0,4.53999996185303
+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,-3.4210000038147,30.2665996551514,5.17744493484497,23.0,3.0,10.0,11.0,-2.27539992332458,4.0,1.35000002384186
+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,3.62100005149841,72.0134963989258,4.79391002655029,27.0,0.0,24.0,0.0,2.18950009346008,0.0,2.00999999046326
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.582000017166138,48.4634017944336,0.275415033102036,18.0,11.0,12.0,0.0,0.524800002574921,0.0,2.23000001907349
+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%2C1-5H3,4.70800018310547,106.582000732422,0.450643688440323,58.0,11.0,27.0,15.0,0.671299993991852,11.0,3.0
+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%2C1-2H3,3.28099989891052,93.1712036132812,1.62766563892365,54.0,8.0,25.0,12.0,-1.27579998970032,13.0,3.0
+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%2C2-6H3,3.71399998664856,88.9957962036133,12.756326675415,48.0,4.0,23.0,4.0,3.57159996032715,6.0,3.22000002861023
+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%29,3.22199988365173,92.5983963012695,5.3010458946228,36.0,3.0,22.0,8.0,2.3024001121521,6.0,1.24000000953674
+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%2C1-4H3,3.31399989128113,106.682998657227,2.26893973350525,47.0,10.0,23.0,17.0,1.50629997253418,10.0,2.00999999046326
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,1.93299996852875,20.460599899292,2.84934401512146,6.0,2.0,3.0,4.0,1.68799996376038,0.0,1.46000003814697
+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%2918,6.35799980163574,92.3588027954102,34.2224998474121,22.0,0.0,26.0,0.0,5.84999990463257,0.0,1.24000000953674
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,5.35799980163574,79.6408996582031,0.00133956002537161,44.0,1.0,16.0,17.0,0.0366000011563301,12.0,2.23000001907349
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.955999970436096,26.3542995452881,0.743733763694763,15.0,5.0,6.0,7.0,0.862399995326996,3.0,1.78999996185303
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,-1.20799994468689,14.5536003112793,0.805326759815216,10.0,0.0,3.0,4.0,-0.89740002155304,1.0,1.46000003814697
+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%29,1.49199998378754,87.6526031494141,0.00388129008933902,40.0,18.0,25.0,3.0,0.0623000003397465,3.0,2.67000007629395
+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%2C1-3H3,0.925999999046326,58.717098236084,1.43041598796844,40.0,7.0,19.0,3.0,-1.19599997997284,2.0,2.11999988555908
+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%2C1H3,2.38000011444092,82.5363006591797,0.000670809997245669,41.0,6.0,21.0,8.0,-0.025900000706315,6.0,2.55999994277954
+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%29,2.27300000190735,61.6697998046875,0.413577616214752,30.0,11.0,15.0,5.0,0.643100023269653,4.0,2.23000001907349
+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%2C1H3,1.20799994468689,78.603401184082,2.75261282920837,30.0,12.0,21.0,4.0,1.65910005569458,2.0,2.67000007629395
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.157000005245209,17.396900177002,0.0916272923350334,8.0,3.0,4.0,5.0,0.302700012922287,1.0,1.35000002384186
+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%29,2.23600006103516,86.7166976928711,5.0625,30.0,18.0,25.0,6.0,2.25,3.0,1.89999997615814
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,-0.416000008583069,24.6070003509521,0.0507150404155254,12.0,8.0,7.0,8.0,-0.225199997425079,2.0,1.46000003814697
+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%29,4.46199989318848,145.755401611328,13.0863065719604,44.0,16.0,32.0,3.0,3.6175000667572,5.0,3.0
+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%2C1-3H3,3.79299998283386,106.650802612305,4.73410558700562,52.0,13.0,27.0,8.0,2.17580008506775,6.0,3.10999989509583
+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%29,1.88900005817413,156.334106445312,0.0553660914301872,62.0,40.0,46.0,3.0,-0.235300004482269,7.0,2.77999997138977
+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,-0.790000021457672,35.9198989868164,2.55967998504639,23.0,3.0,14.0,3.0,-1.59990000724792,2.0,1.78999996185303
+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%2C1-2H3,1.88100004196167,96.2557983398438,0.126025006175041,44.0,14.0,24.0,9.0,-0.354999989271164,6.0,3.0
+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%29,2.7039999961853,92.1886978149414,3.16519689559937,41.0,14.0,23.0,9.0,1.77909994125366,8.0,2.77999997138977
+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%29,2.56900000572205,80.5294036865234,0.904401004314423,41.0,14.0,22.0,4.0,0.950999975204468,4.0,2.67000007629395
+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%29,2.52099990844727,93.6532974243164,0.363247275352478,48.0,16.0,29.0,7.0,0.602699995040894,7.0,1.67999994754791
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.45000004768372,53.6752014160156,1.30782091617584,20.0,8.0,12.0,2.0,1.14359998703003,2.0,1.89999997615814
+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%29,2.33800005912781,68.4308013916016,9.93762588500977,25.0,10.0,16.0,9.0,3.15240001678467,3.0,2.11999988555908
+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%2C1H3,2.0239999294281,83.8023986816406,1.81063938140869,31.0,9.0,20.0,5.0,1.34560000896454,4.0,2.45000004768372
+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%2C1H2,4.57499980926514,95.5805969238281,15.6641807556152,27.0,7.0,22.0,0.0,3.95779991149902,2.0,2.00999999046326
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,-0.35699999332428,7.0145001411438,0.322056263685226,3.0,1.0,1.0,1.0,0.567499995231628,0.0,1.46000003814697
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,3.80900001525879,67.4418029785156,9.07696342468262,30.0,4.0,12.0,13.0,3.01279997825623,8.0,1.57000005245209
+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%2C3H3,4.17199993133545,44.2360992431641,6.43281745910645,37.0,13.0,23.0,7.0,2.53629994392395,7.0,1.78999996185303
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,-0.545000016689301,29.9951992034912,0.0144961597397923,15.0,4.0,6.0,7.0,0.120399996638298,2.0,1.12999999523163
+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%29,2.08200001716614,35.2267990112305,0.375891596078873,22.0,9.0,13.0,0.0,-0.613099992275238,1.0,1.46000003814697
+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%2C1-2H3,4.23000001907349,92.4509963989258,15.8834133148193,34.0,6.0,18.0,11.0,3.98539996147156,8.0,1.89999997615814
+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,1.3400000333786,54.2957992553711,0.000288999988697469,24.0,20.0,22.0,2.0,-0.017000000923872,0.0,2.33999991416931
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,-0.152999997138977,1.44289994239807,5.78691148757935,5.0,5.0,4.0,5.0,-2.40560007095337,0.0,0.910000026226044
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.94599997997284,32.5612983703613,0.706104099750519,13.0,7.0,7.0,0.0,0.840300023555756,0.0,2.00999999046326
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.602999985218048,15.3908004760742,0.532170236110687,3.0,2.0,2.0,3.0,0.729499995708466,0.0,1.35000002384186
+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%2C1H3,5.46500015258789,43.6910018920898,2.59338808059692,43.0,19.0,31.0,9.0,1.61039996147156,10.0,2.11999988555908
+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%2C1H3,2.64100003242493,104.525802612305,0.981288373470306,43.0,14.0,26.0,5.0,0.990599989891052,7.0,3.22000002861023
+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%2C1H3,3.38800001144409,91.9810028076172,2.36021757125854,43.0,12.0,24.0,7.0,1.53629994392395,9.0,3.10999989509583
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.93799996376038,40.0862007141113,2.2943160533905,18.0,6.0,8.0,2.0,1.51470005512238,1.0,2.33999991416931
+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%2C1H3,3.23600006103516,78.5240020751953,7.12089204788208,49.0,11.0,24.0,0.0,-2.66849994659424,0.0,2.89000010490417
+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%2C1-5H3,3.0550000667572,100.993698120117,10.3774175643921,45.0,17.0,23.0,6.0,3.22140002250671,4.0,3.22000002861023
+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%2C1-2H3,3.07100009918213,91.394302368164,5.29046010971069,42.0,11.0,27.0,8.0,2.30010008811951,7.0,1.89999997615814
+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%2C1-5H3,3.57399988174438,128.083099365234,5.12569618225098,62.0,9.0,33.0,7.0,2.26399993896484,9.0,3.32999992370605
+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%29,1.62600004673004,70.0252990722656,6.93268918991089,33.0,13.0,20.0,8.0,2.63299989700317,4.0,1.67999994754791
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.763000011444092,27.1746006011963,0.0495062507688999,17.0,2.0,6.0,7.0,0.222499996423721,1.0,2.00999999046326
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,1.3860000371933,58.6533012390137,0.546564519405365,32.0,4.0,14.0,4.0,0.739300012588501,2.0,1.67999994754791
+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,0.0280000008642673,26.5088005065918,8.56674385070801,34.0,11.0,24.0,0.0,-2.92689990997314,1.0,2.33999991416931
+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%29,2.32500004768372,19.7500991821289,0.218275845050812,23.0,15.0,16.0,2.0,0.467200011014938,3.0,1.46000003814697
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,3.22099995613098,70.0996017456055,0.807841420173645,38.0,3.0,14.0,15.0,0.898800015449524,8.0,2.00999999046326
+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%29,1.35500001907349,90.6166000366211,0.821198463439941,35.0,23.0,25.0,3.0,0.906199991703033,3.0,2.45000004768372
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,1.48300004005432,55.2911987304688,1.09369766712189,24.0,4.0,11.0,12.0,1.04579997062683,5.0,1.24000000953674
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.122000001370907,26.6289005279541,0.123763240873814,12.0,3.0,6.0,0.0,0.351799994707108,0.0,1.46000003814697
+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%29,1.66700005531311,58.7990989685059,1.09683728218079,30.0,7.0,15.0,9.0,1.04729998111725,6.0,2.00999999046326
+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%2C1-4H3,7.35599994659424,92.5029983520508,5.24043655395508,68.0,3.0,25.0,26.0,-2.28920006752014,19.0,3.44000005722046
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.16300010681152,30.9638004302979,13.5048904418945,14.0,9.0,14.0,3.0,3.67490005493164,1.0,1.24000000953674
+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%29,2.98200011253357,91.6961975097656,4.39489316940308,36.0,8.0,23.0,5.0,2.09640002250671,4.0,2.45000004768372
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,3.40700006484985,71.6529998779297,8.514723777771,23.0,6.0,17.0,5.0,2.91799998283386,3.0,1.89999997615814
+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%29,2.33400011062622,84.7276992797852,1.99261450767517,41.0,11.0,19.0,10.0,1.41159999370575,7.0,2.23000001907349
+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%2C1-2H3,4.08099985122681,137.883895874023,12.7677583694458,57.0,13.0,37.0,11.0,3.5731999874115,10.0,3.32999992370605
+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%2C1-4H3,4.75299978256226,103.717498779297,9.87279224395752,55.0,6.0,27.0,4.0,3.1421000957489,7.0,3.54999995231628
+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%29,0.953000009059906,93.0679016113281,0.969437181949615,37.0,16.0,24.0,5.0,0.984600007534027,4.0,2.33999991416931
+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%29,0.728999972343445,58.4878005981445,0.937023997306824,24.0,11.0,14.0,4.0,0.967999994754791,3.0,2.11999988555908
+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%29,2.31599998474121,62.086799621582,3.32734084129333,24.0,10.0,14.0,6.0,1.82410001754761,2.0,1.89999997615814
+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%29,1.06400001049042,72.0883026123047,0.141300812363625,32.0,13.0,19.0,0.0,0.375900000333786,3.0,2.67000007629395
+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%2C1-3H3,2.18099999427795,77.1585006713867,2.64420127868652,38.0,9.0,18.0,9.0,1.62609994411469,7.0,2.55999994277954
+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%29,0.867999970912933,58.6713981628418,0.31360000371933,28.0,11.0,14.0,4.0,-0.560000002384186,3.0,2.11999988555908
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.772000014781952,27.6229991912842,0.808021187782288,11.0,3.0,6.0,7.0,0.898899972438812,1.0,1.35000002384186
+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%2C1-2H3,3.48799991607666,84.4343032836914,8.22198295593262,34.0,13.0,20.0,12.0,2.86739993095398,7.0,1.89999997615814
+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%29,0.615000009536743,84.5046997070312,0.833386421203613,46.0,10.0,26.0,7.0,-0.912899971008301,6.0,1.35000002384186
+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,-0.0930000022053719,77.7021026611328,0.004802490118891,39.0,6.0,21.0,15.0,-0.069300003349781,8.0,2.23000001907349
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,1.39100003242493,50.2545013427734,1.57904350757599,35.0,0.0,12.0,13.0,-1.25660002231598,8.0,2.23000001907349
+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%29,2.33299994468689,180.300003051758,2.79157257080078,103.0,8.0,53.0,2.0,-1.67079997062683,3.0,3.88000011444092
+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%2C1-9H3,10.8859996795654,138.708999633789,11.5600004196167,86.0,10.0,35.0,16.0,3.40000009536743,14.0,4.53999996185303
+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%2C1-4H3,2.89400005340576,76.4418029785156,6.08510208129883,39.0,5.0,18.0,9.0,2.46679997444153,7.0,1.46000003814697
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.574999988079071,39.7487983703613,0.636165738105774,15.0,11.0,12.0,0.0,0.797599971294403,0.0,2.00999999046326
+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%29,1.7940000295639,68.2593994140625,6.10781812667847,25.0,10.0,17.0,0.0,2.47140002250671,1.0,1.67999994754791
+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%2C1-3H3,2.36800003051758,87.1532974243164,3.33573698997498,42.0,10.0,21.0,8.0,1.8264000415802,4.0,2.55999994277954
+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%29,2.32599997520447,58.3736991882324,6.40596103668213,29.0,10.0,14.0,5.0,2.53099989891052,2.0,2.33999991416931
+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%2C1-2H3,3.33999991416931,129.120407104492,11.2540121078491,52.0,13.0,32.0,10.0,3.35470008850098,8.0,3.66000008583069
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-0.551999986171722,24.5312995910645,0.254722088575363,13.0,4.0,6.0,7.0,-0.504700005054474,2.0,1.12999999523163
+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%2C1-3H3,4.86399984359741,92.0572967529297,7.23018312454224,37.0,10.0,18.0,10.0,2.68889999389648,8.0,2.11999988555908
+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,-2.67899990081787,30.781099319458,1.8722448348999,18.0,4.0,9.0,10.0,-1.36829996109009,4.0,1.01999998092651
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.21499991416931,52.0735015869141,2.68238878250122,26.0,8.0,12.0,4.0,1.63779997825623,1.0,2.33999991416931
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,1.48099994659424,11.3299999237061,2.391352891922,18.0,11.0,11.0,2.0,-1.54639995098114,1.0,1.57000005245209
+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,1.17200005054474,79.9912033081055,5.09766101837158,26.0,16.0,19.0,4.0,2.25780010223389,3.0,2.11999988555908
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,12.1859998703003,,,43.0,6.0,18.0,0.0,,0.0,3.32999992370605
+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%2C1-4H3,3.56800007820129,83.3276977539062,6.33327579498291,46.0,6.0,22.0,2.0,2.51659989356995,4.0,3.22000002861023
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,1.54799997806549,69.2407989501953,9.95907402038574,24.0,3.0,11.0,12.0,3.15580010414124,5.0,1.46000003814697
+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%29,2.0460000038147,67.7108001708984,3.44325137138367,34.0,11.0,16.0,5.0,1.8555999994278,3.0,2.33999991416931
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,1.31900000572205,14.3271999359131,1.07391774654388,19.0,13.0,13.0,2.0,-1.03629994392395,2.0,1.57000005245209
+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%2C9H2,1.74500000476837,83.6129989624023,4.38023042678833,37.0,6.0,20.0,6.0,2.0929000377655,6.0,2.45000004768372
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.54900002479553,14.7774000167847,1.00400400161743,6.0,2.0,2.0,3.0,1.00199997425079,0.0,1.57000005245209
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,4.55900001525879,2.88579988479614,0.00217155995778739,20.0,13.0,14.0,3.0,-0.0465999990701675,1.0,2.23000001907349
+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%29,3.0,18.7709999084473,0.266359210014343,24.0,14.0,16.0,4.0,0.516099989414215,3.0,1.78999996185303
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,4.27799987792969,59.2529983520508,13.0725631713867,12.0,6.0,12.0,0.0,3.61560010910034,0.0,1.46000003814697
+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%29,0.97000002861023,95.3277969360352,2.77222490310669,43.0,24.0,32.0,7.0,1.66499996185303,10.0,1.35000002384186
+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%2C1-2H3,4.05800008773804,119.27449798584,15.3914985656738,50.0,13.0,33.0,7.0,3.92319989204407,8.0,3.10999989509583
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.97000002861023,40.3881988525391,4.58302450180054,12.0,6.0,8.0,0.0,2.14079999923706,0.0,1.89999997615814
+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%29,2.6949999332428,62.492000579834,2.44296908378601,22.0,7.0,15.0,6.0,1.56299996376038,3.0,1.78999996185303
+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%2C1-2H3,2.60599994659424,106.148002624512,3.9338755607605,43.0,18.0,28.0,8.0,1.98339998722076,7.0,2.77999997138977
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,1.26199996471405,22.17799949646,5.01894426345825,20.0,0.0,7.0,0.0,-2.24029994010925,0.0,2.00999999046326
+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,-1.09800004959106,53.6848983764648,0.52301824092865,24.0,13.0,14.0,6.0,-0.723200023174286,3.0,1.46000003814697
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.523999989032745,52.4924011230469,1.07039713859558,24.0,12.0,14.0,4.0,1.03460001945496,4.0,2.11999988555908
+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%29,4.98600006103516,39.1697998046875,0.349281013011932,38.0,22.0,29.0,7.0,0.591000020503998,6.0,1.67999994754791
+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%2C1-3H3,3.38899993896484,126.307197570801,10.9322805404663,56.0,13.0,30.0,6.0,3.30640006065369,9.0,3.88000011444092
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,1.84500002861023,18.3390998840332,0.479002416133881,16.0,10.0,12.0,2.0,0.692099988460541,1.0,1.46000003814697
+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,-0.254999995231628,99.480598449707,0.080655999481678,46.0,15.0,29.0,8.0,0.284000009298325,9.0,1.89999997615814
+InChI%3D1S%2FCClN%2Fc2-1-3,0.426999986171722,12.7918996810913,0.38502025604248,3.0,2.0,2.0,3.0,0.620500028133392,0.0,1.35000002384186
+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%2C11H2,2.89199995994568,36.8516998291016,2.66864895820618,34.0,12.0,23.0,2.0,1.63359999656677,3.0,2.45000004768372
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.93700003623962,39.8829002380371,3.66837406158447,16.0,8.0,8.0,2.0,1.91530001163483,1.0,2.33999991416931
+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%2C1-3H3,2.40100002288818,87.0075988769531,1.3149209022522,43.0,9.0,21.0,11.0,1.1467000246048,9.0,2.67000007629395
+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%29,3.28500008583069,74.9352035522461,0.836676061153412,35.0,8.0,19.0,5.0,0.914699971675873,5.0,2.11999988555908
+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%29,1.4210000038147,63.7058982849121,2.78889989852905,25.0,11.0,15.0,7.0,1.66999995708466,3.0,1.78999996185303
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,3.21099996566772,44.9238014221191,0.430729687213898,31.0,0.0,11.0,3.0,0.656300008296967,1.0,2.45000004768372
+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%2C1-2H3,4.17500019073486,79.4259033203125,13.7522306442261,29.0,11.0,18.0,9.0,3.70840001106262,6.0,1.46000003814697
+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%29,3.55100011825562,89.8522033691406,5.93701934814453,39.0,16.0,24.0,4.0,2.43659996986389,5.0,2.67000007629395
+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%29,1.90699994564056,80.7099990844727,2.27557229995728,30.0,18.0,22.0,6.0,1.50849997997284,4.0,2.23000001907349
+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%29,1.98599994182587,67.3699035644531,3.92634224891663,39.0,4.0,16.0,5.0,1.9815000295639,4.0,1.89999997615814
+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%2C1-5H3,0.82099997997284,79.3767013549805,0.750648975372314,41.0,9.0,20.0,12.0,0.866400003433228,7.0,2.55999994277954
+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%29,1.4099999666214,66.2997970581055,0.163296803832054,31.0,13.0,16.0,5.0,0.404100000858307,4.0,2.11999988555908
+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%29,2.49900007247925,76.4582977294922,5.05395364761353,37.0,11.0,18.0,7.0,2.24810004234314,5.0,2.11999988555908
+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%2C13H2,2.70199990272522,105.415496826172,3.12936091423035,45.0,6.0,26.0,6.0,1.76900005340576,6.0,3.0
+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%29,2.6470000743866,85.4498977661133,4.15303659439087,35.0,14.0,25.0,6.0,2.0378999710083,6.0,2.11999988555908
+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%29,2.10400009155273,58.6402015686035,2.88490223884583,22.0,9.0,13.0,5.0,1.6985000371933,2.0,2.00999999046326
+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%2C1-3H3,3.72699999809265,107.731903076172,7.49719142913818,48.0,12.0,30.0,8.0,2.73810005187988,9.0,2.67000007629395
+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%29,2.58200001716614,55.0186004638672,1.54604351520538,38.0,4.0,15.0,4.0,-1.24339997768402,4.0,2.23000001907349
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,4.97800016403198,95.0817031860352,17.085823059082,41.0,4.0,18.0,19.0,4.13350009918213,12.0,1.35000002384186
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,3.82399988174438,75.6871032714844,5.79461193084717,32.0,3.0,15.0,16.0,2.40720009803772,6.0,1.89999997615814
+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,4.48199987411499,86.3010025024414,4.83911991119385,28.0,18.0,22.0,0.0,2.19980001449585,2.0,2.33999991416931
+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%29,2.01900005340576,50.2018013000488,0.83192640542984,41.0,17.0,23.0,7.0,-0.91210001707077,6.0,1.57000005245209
+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%2C1-2H3,4.53399991989136,113.627899169922,12.7513265609741,46.0,13.0,28.0,4.0,3.57089996337891,7.0,3.22000002861023
+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%2C1-3H3,2.48300004005432,90.4414978027344,3.61190032958984,47.0,6.0,22.0,9.0,1.90050005912781,6.0,2.67000007629395
+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%2C6H2,0.446000009775162,76.8093032836914,0.765975058078766,34.0,6.0,21.0,0.0,0.875199973583221,3.0,2.00999999046326
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,3.59200000762939,38.7808990478516,2.56128025054932,29.0,14.0,17.0,7.0,1.6003999710083,5.0,1.57000005245209
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,2.97699999809265,53.1730003356934,0.0965966433286667,35.0,3.0,14.0,8.0,-0.310799986124039,5.0,2.33999991416931
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,2.41199994087219,24.172700881958,3.31604099273682,5.0,0.0,3.0,3.0,1.82099997997284,0.0,1.24000000953674
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,2.19600009918213,53.1637001037598,6.71120834350586,14.0,6.0,11.0,3.0,2.59060001373291,1.0,1.57000005245209
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,2.70099997520447,86.9989013671875,4.41924476623535,39.0,6.0,20.0,21.0,2.10220003128052,10.0,1.35000002384186
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,1.22899997234344,43.3296012878418,0.430204808712006,19.0,10.0,11.0,4.0,0.655900001525879,2.0,2.00999999046326
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.07399988174438,21.364200592041,2.6153359413147,5.0,0.0,3.0,3.0,1.6172000169754,0.0,1.24000000953674
+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,-0.734000027179718,78.3058013916016,1.02333450317383,33.0,17.0,20.0,4.0,-1.01160001754761,3.0,2.00999999046326
+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%2C1-4H3,4.32100009918213,90.7730026245117,12.4693737030029,41.0,10.0,25.0,4.0,3.53119993209839,8.0,2.00999999046326
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.83400011062622,54.0810012817383,17.3339004516602,18.0,0.0,12.0,0.0,4.16340017318726,0.0,1.46000003814697
+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%29,3.50999999046326,88.7225036621094,0.698060274124146,44.0,6.0,25.0,3.0,0.835500001907349,3.0,2.67000007629395
+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,-0.00499999988824129,46.6750984191895,0.0813390389084816,24.0,11.0,13.0,14.0,-0.285199999809265,4.0,1.46000003814697
+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%2C1-2H3,3.09200000762939,76.3070983886719,4.85585308074951,33.0,7.0,18.0,3.0,2.20359992980957,2.0,2.89000010490417
+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%29,2.71000003814697,59.4832000732422,0.221370249986649,33.0,7.0,15.0,4.0,0.470499992370605,2.0,1.78999996185303
+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%2C1-2H3,4.24399995803833,123.634902954102,13.3582935333252,47.0,13.0,30.0,6.0,3.65490007400513,7.0,3.22000002861023
+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%2C1-2H3,4.6729998588562,46.3712997436523,0.0331239998340607,41.0,14.0,24.0,7.0,-0.181999996304512,8.0,1.67999994754791
+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%2C1-2H3,1.54499995708466,81.9688034057617,3.32187080383301,31.0,11.0,20.0,8.0,1.82260000705719,5.0,1.78999996185303
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.243000000715256,36.1110992431641,0.127020955085754,15.0,8.0,8.0,0.0,-0.356400012969971,0.0,1.89999997615814
+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%2C1H3,1.14199995994568,70.4076995849609,1.99515628814697,27.0,9.0,18.0,6.0,1.41250002384186,4.0,2.00999999046326
+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%2C1-3H3,0.0769999995827675,76.3840026855469,0.810360014438629,38.0,13.0,21.0,6.0,0.900200009346008,5.0,2.33999991416931
+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%29,3.8840000629425,76.3860015869141,0.339073300361633,36.0,10.0,20.0,3.0,0.582300007343292,2.0,2.45000004768372
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,1.73000001907349,41.125301361084,3.00363564491272,19.0,7.0,9.0,0.0,1.73310005664825,0.0,2.23000001907349
+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,-0.0230000000447035,72.4266967773438,0.405641615390778,27.0,16.0,18.0,0.0,-0.636900007724762,0.0,2.55999994277954
+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%29,0.83899998664856,60.7728004455566,0.692390382289886,25.0,11.0,14.0,7.0,0.832099974155426,4.0,1.89999997615814
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.24000000953674,38.7957992553711,0.00504099996760488,26.0,3.0,12.0,4.0,-0.0710000023245811,2.0,1.89999997615814
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.736000001430511,29.5526008605957,4.32681608200073,24.0,0.0,8.0,0.0,-2.08010005950928,0.0,2.11999988555908
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.57599997520447,30.7637996673584,5.75616073608398,8.0,0.0,5.0,6.0,2.39919996261597,1.0,1.24000000953674
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,1.63300001621246,40.3573989868164,0.946145296096802,20.0,6.0,9.0,10.0,0.972699999809265,3.0,1.46000003814697
+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%2C1-3H3,2.32299995422363,82.8514022827148,2.34794330596924,42.0,7.0,21.0,8.0,1.53229999542236,5.0,2.33999991416931
+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%2C1-2H3,3.89199995994568,118.437103271484,11.8122816085815,47.0,13.0,30.0,6.0,3.4368999004364,7.0,3.22000002861023
+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%2C1-2H3,2.2590000629425,84.1751022338867,0.72948682308197,33.0,11.0,20.0,8.0,0.854099988937378,5.0,1.57000005245209
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,2.88199996948242,63.1865997314453,3.98361682891846,37.0,3.0,13.0,14.0,1.99590003490448,7.0,2.33999991416931
+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%2C1-3H3,3.79699993133545,89.127700805664,7.99701833724976,43.0,11.0,27.0,4.0,2.82789993286133,7.0,2.11999988555908
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-0.0240000002086163,22.3526000976562,1.27938723564148,13.0,4.0,7.0,0.0,-1.1311000585556,0.0,1.35000002384186
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.20700001716614,42.2757987976074,1.06750226020813,18.0,7.0,10.0,11.0,1.03320002555847,4.0,1.12999999523163
+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%29,10.9490003585815,74.0213012695312,9.34219264984131,56.0,25.0,37.0,7.0,3.05649995803833,8.0,3.10999989509583
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,27.3439998626709,10.1531448364258,4.0,0.0,6.0,0.0,-3.18639993667603,0.0,1.01999998092651
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,2.09899997711182,25.2765998840332,2.30493116378784,9.0,2.0,4.0,5.0,1.51820003986359,1.0,1.57000005245209
+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%29,2.40199995040894,229.431701660156,0.00116281001828611,137.0,4.0,70.0,4.0,-0.0340999998152256,8.0,5.19999980926514
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,3.10800004005432,84.3436965942383,2.58309173583984,21.0,15.0,16.0,2.0,1.60720002651215,3.0,1.24000000953674
+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%2C1-4H3,3.06900000572205,89.3193969726562,0.0331604108214378,51.0,3.0,22.0,8.0,0.182099997997284,9.0,2.77999997138977
+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%2C1-7H3,5.90500020980835,92.6307983398438,4.82988548278809,56.0,7.0,21.0,22.0,2.19770002365112,11.0,3.22000002861023
+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%29,0.754000008106232,56.3357009887695,0.81396484375,24.0,10.0,13.0,6.0,0.902199983596802,3.0,2.00999999046326
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.51900005340576,16.4382991790771,1.15111446380615,5.0,0.0,2.0,2.0,1.07290005683899,0.0,1.35000002384186
+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%2C1-2H3,3.21900010108948,80.5628967285156,7.48186588287354,28.0,13.0,19.0,10.0,2.73530006408691,5.0,1.57000005245209
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,1.30799996852875,41.125301361084,3.00363564491272,19.0,7.0,9.0,0.0,1.73310005664825,0.0,2.23000001907349
+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%2C1-5H3,4.80800008773804,90.2550964355469,5.4256386756897,42.0,12.0,23.0,4.0,2.32929992675781,4.0,2.33999991416931
+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%2C22H2,2.29099988937378,87.4201965332031,9.71070289611816,34.0,8.0,27.0,6.0,3.11619997024536,4.0,1.24000000953674
+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%29,3.74399995803833,100.75700378418,24.0933723449707,41.0,19.0,33.0,11.0,4.90850019454956,8.0,1.67999994754791
+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%29,4.17799997329712,79.4873962402344,22.7433605194092,66.0,4.0,24.0,25.0,-4.76900005340576,20.0,2.67000007629395
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.822000026702881,26.2858009338379,1.26202750205994,19.0,3.0,8.0,0.0,-1.12339997291565,0.0,1.89999997615814
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,3.3289999961853,70.8383026123047,10.2886981964111,23.0,11.0,16.0,7.0,3.20760011672974,4.0,1.24000000953674
+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%2C1-2H3,2.52500009536743,83.2827987670898,0.58125376701355,35.0,15.0,24.0,5.0,0.762399971485138,4.0,1.35000002384186
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,-0.582000017166138,47.146598815918,0.139875993132591,22.0,8.0,12.0,0.0,-0.374000012874603,0.0,1.46000003814697
+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%29,2.32800006866455,60.0227012634277,3.41030097007751,26.0,10.0,14.0,7.0,1.84669995307922,3.0,2.11999988555908
+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%2C1-2H3,1.98500001430511,74.3812026977539,7.66016340255737,32.0,6.0,16.0,9.0,2.76769995689392,6.0,2.33999991416931
+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%2C1-2H3,1.49500000476837,71.9337005615234,1.54380619525909,36.0,12.0,20.0,9.0,1.24249994754791,9.0,2.33999991416931
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.699000000953674,28.8591003417969,2.74631190299988,21.0,4.0,15.0,3.0,-1.65719997882843,3.0,0.469999998807907
+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%29,2.50099992752075,7.79349994659424,0.348808348178864,20.0,8.0,16.0,0.0,0.59060001373291,1.0,2.11999988555908
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.953999996185303,53.7678985595703,0.283662766218185,27.0,9.0,13.0,14.0,0.532599985599518,5.0,1.46000003814697
+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%29,1.15400004386902,90.0426025390625,6.1931300163269,36.0,18.0,22.0,8.0,2.48860001564026,6.0,1.67999994754791
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0209999997168779,6.30700016021729,0.781632781028748,4.0,1.0,1.0,1.0,-0.884100019931793,0.0,1.46000003814697
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,4.50099992752075,76.9517974853516,13.6434192657471,36.0,4.0,14.0,15.0,3.69370007514954,8.0,1.78999996185303
+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%2C1-2H3,1.82599997520447,70.4521026611328,0.86694723367691,50.0,17.0,26.0,8.0,0.931100010871887,12.0,2.55999994277954
+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%2C1-3H3,0.0540000014007092,93.9814987182617,10.396110534668,56.0,15.0,37.0,3.0,-3.22429990768433,1.0,2.55999994277954
\ 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 a60dfb3..a6bf8fa 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -1,440 +1,440 @@
-SMILES,PPSA-2,DPSA-1,FPSA-3,WPSA-1,WNSA-1,PPSA-3,DPSA-2,TPSA,apol,WNSA-3,DPSA-3,WPSA-3,RNCG,bpol,RPSA,RNCS,FNSA-1,THSA,RPCG,FNSA-2,PNSA-1,RPCS,PNSA-2,RHSA,FNSA-3,nHBAcc,PNSA-3,FPSA-1,PPSA-1,FPSA-2
-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%2C4-6H2,580.827819824219,101.299102783203,0.0381659343838692,221.271636962891,158.819213867188,23.5298748016357,997.720947265625,43.796501159668,45.0606880187988,-22.806848526001,60.5230484008789,14.5065231323242,0.226395592093468,23.5173110961914,0.0710388123989105,0.580274045467377,0.417845398187637,572.718566894531,0.0881587639451027,-0.676209092140198,257.608001708984,1.93660056591034,-416.893096923828,0.928961157798767,-0.0600036755204201,4.0,-36.9931716918945,0.58215457201004,358.907104492188,0.942114531993866
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,370.893127441406,326.125946044922,0.0290371682494879,240.100936889648,61.1132774353027,15.9364652633667,465.297149658203,14.9618349075317,37.989444732666,-3.30378031730652,21.9561462402344,8.7464075088501,0.360040009021759,28.0105533599854,0.0272613354027271,3.04336333274841,0.202889755368233,533.868041992188,0.0509170144796371,-0.172009631991386,111.351951599121,1.07006919384003,-94.4040222167969,0.972738683223724,-0.0109682083129883,2.0,-6.01968050003052,0.797110259532928,437.477905273438,0.675788879394531
-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,283.830993652344,-205.878219604492,0.0358079709112644,132.376129150391,261.600921630859,22.4758014678955,844.736145019531,61.4144630432129,42.3431358337402,-30.1138019561768,70.4524765014648,14.107518196106,0.277961194515228,11.9388628005981,0.0978442281484604,4.4883828163147,0.664000391960144,566.261413574219,0.225426197052002,-0.89362221956253,416.777069091797,5.13268947601318,-560.905151367188,0.902155756950378,-0.076435424387455,1.0,-47.9766731262207,0.335999578237534,210.898849487305,0.452193558216095
-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%29,1569.18273925781,229.954513549805,0.0483688786625862,361.053558349609,190.304336547852,35.9155731201172,2396.2685546875,176.435211181641,61.9814453125,-35.669361114502,83.952865600586,26.6685638427734,0.116360925137997,37.3585548400879,0.237612038850784,1.14658415317535,0.345155745744705,566.099609375,0.0887908041477203,-1.11386811733246,256.290130615234,0.463530272245407,-827.085815429688,0.762387931346893,-0.0646936595439911,10.0,-48.0372924804688,0.654844284057617,486.244659423828,2.11327838897705
-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%2C3-4H2,281.936676025391,-119.973968505859,0.0213978551328182,101.023124694824,162.625869750977,10.9871053695679,735.795166015625,73.9585723876953,37.9251365661621,-23.9276695251465,57.5872611999512,5.6415228843689,0.194431900978088,17.6948623657227,0.144037470221519,4.73984336853027,0.616827189922333,439.509033203125,0.188113421201706,-0.883908689022064,316.720794677734,0.0,-453.858459472656,0.85596251487732,-0.09075578302145,3.0,-46.600154876709,0.383172810077667,196.746826171875,0.549083709716797
-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%29,470.846649169922,167.719161987305,0.0353541895747185,165.662658691406,82.1677474975586,17.6002235412598,704.383972167969,42.3231430053711,29.3351020812988,-10.9952917098999,39.6868515014648,8.76184272766113,0.185512274503708,20.344898223877,0.0850159898400307,2.42045783996582,0.331548303365707,455.502532958984,0.123441681265831,-0.469114631414413,165.053253173828,0.0,-233.537307739258,0.914983987808228,-0.0443661920726299,5.0,-22.0866298675537,0.668451726436615,332.772430419922,0.94580626487732
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,187.388702392578,-100.424072265625,0.0416630655527115,59.4804344177246,99.525016784668,16.6133499145508,500.934906005859,129.50032043457,24.8467578887939,-17.9239120483398,61.5630493164062,6.62465476989746,0.265203535556793,10.2732419967651,0.324761748313904,4.56938123703003,0.625922083854675,269.254547119141,0.227248057723045,-0.78631317615509,249.589477539062,3.16596364974976,-313.546203613281,0.675238251686096,-0.112725138664246,2.0,-44.9496994018555,0.374077945947647,149.165405273438,0.469934552907944
-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%2C1H3,667.181762695312,32.8014106750488,0.0292745139449835,217.582901000977,196.476043701172,18.8373928070068,1269.64294433594,138.110748291016,45.9476890563965,-35.2221221923828,73.5748291015625,12.121374130249,0.150472268462181,29.7903118133545,0.214632958173752,2.7982873916626,0.474512249231339,505.363372802734,0.210989639163017,-0.936263144016266,305.336364746094,0.0,-602.461120605469,0.785367071628571,-0.085065484046936,3.0,-54.7374382019043,0.525487720966339,338.137756347656,1.03684318065643
-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%2C1H3,521.953125,-112.006225585938,0.018000029027462,197.784561157227,274.781494140625,12.3738384246826,1247.10107421875,26.9987487792969,47.0775146484375,-34.4902992248535,62.546329498291,8.5062026977539,0.146884515881538,22.8424835205078,0.0392746552824974,0.0,0.581466853618622,660.435668945312,0.229747280478477,-1.05486118793488,399.720306396484,0.0,-725.147888183594,0.960725367069244,-0.0729851350188255,1.0,-50.172492980957,0.418533146381378,287.714080810547,0.759276986122131
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,216.292144775391,174.261184692383,0.0340898372232914,122.521499633789,50.1164588928223,14.164234161377,304.764739990234,17.372106552124,26.4035167694092,-4.60486698150635,25.2470207214355,5.88520002365112,0.475335121154785,15.0344839096069,0.041810404509306,8.25757312774658,0.290298014879227,398.125122070312,0.102505601942539,-0.212931871414185,120.618026733398,0.635061621665955,-88.4726028442383,0.958189606666565,-0.0266735479235649,0.0,-11.0827856063843,0.709701955318451,294.879211425781,0.520562171936035
-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%2C1-4H3,1317.3486328125,505.742156982422,0.0284551680088043,486.029693603516,99.1514358520508,21.7673873901367,1586.09143066406,45.5523338317871,70.7861328125,-12.5156621932983,38.128345489502,16.6514263153076,0.150228843092918,47.289867401123,0.0595477633178234,0.744432389736176,0.169437170028687,719.419006347656,0.141805157065392,-0.351311028003693,129.61457824707,0.401362270116806,-268.742858886719,0.940452218055725,-0.0213876739144325,4.0,-16.3609561920166,0.830562829971313,635.356750488281,1.72208893299103
-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%2C1H3,636.51513671875,-45.7454986572266,0.023445250466466,235.734069824219,268.208312988281,16.6435260772705,1360.71520996094,59.2229957580566,46.3048934936523,-37.8230438232422,69.9237518310547,11.815055847168,0.190919011831284,26.2731056213379,0.0834257155656815,0.0326229408383369,0.532220184803009,650.666015625,0.211624026298523,-1.02015960216522,377.817230224609,0.0,-724.200073242188,0.91657429933548,-0.0750543028116226,3.0,-53.2802238464355,0.467779815196991,332.071746826172,0.896640360355377
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,84.5444717407227,-139.604873657227,0.0490681864321232,23.887580871582,65.6647491455078,14.6837997436523,316.949401855469,108.154846191406,13.664379119873,-10.9640846252441,51.3219833374023,4.39417028427124,0.342811048030853,4.53962087631226,0.361416131258011,9.80192089080811,0.733255624771118,191.098114013672,0.298995167016983,-0.776617050170898,219.428909301758,0.0,-232.404937744141,0.638583838939667,-0.12243214994669,2.0,-36.63818359375,0.266744375228882,79.8240432739258,0.282518416643143
-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%29,1324.54223632812,203.415390014648,0.0449087135493755,337.500915527344,189.791107177734,32.6104049682617,2069.388671875,104.897972106934,52.565860748291,-36.3069305419922,82.6097030639648,23.6800060272217,0.123650789260864,37.2121391296387,0.144457966089249,2.6974184513092,0.359935462474823,621.250793457031,0.101201929152012,-1.02574896812439,261.36669921875,0.264522135257721,-744.846313476562,0.855542004108429,-0.0688554495573044,9.0,-49.9992980957031,0.640064537525177,464.782073974609,1.82406461238861
-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%2C11-15H2,784.002136230469,282.662689208984,0.0393271893262863,336.233276367188,140.970138549805,27.1671886444092,1112.70520019531,95.853401184082,52.7684478759766,-19.073263168335,54.7776222229004,18.7670707702637,0.186584338545799,31.4915542602539,0.138757273554802,0.824304401874542,0.29540890455246,594.945739746094,0.10095376521349,-0.475830107927322,204.068206787109,1.76522195339203,-328.703002929688,0.861242711544037,-0.0399688296020031,4.0,-27.6104316711426,0.70459109544754,486.730895996094,1.13492059707642
-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%2C1-2H3,601.357971191406,228.198852539062,0.0296996962279081,301.134063720703,148.171737670898,19.907787322998,897.253601074219,24.6794033050537,38.5751037597656,-14.9018583297729,42.1393203735352,13.3442449569702,0.230430543422699,28.6488971710205,0.0368182919919491,1.18123209476471,0.329779267311096,645.623352050781,0.22258223593235,-0.441435813903809,221.051956176758,0.637607395648956,-295.895629882812,0.963181734085083,-0.0331664048135281,2.0,-22.2315330505371,0.670220732688904,449.250823974609,0.897143840789795
-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%2C1-3H3,1188.08837890625,138.547637939453,0.0383137576282024,496.111480712891,367.368041992188,35.6025238037109,2067.86181640625,177.232040405273,46.938102722168,-54.6548309326172,94.4194717407227,33.0831451416016,0.139476701617241,27.0198974609375,0.190728768706322,0.40118595957756,0.425450772047043,752.003967285156,0.194359228014946,-0.94677072763443,395.344177246094,0.0,-879.7734375,0.809271216392517,-0.0632960349321365,2.0,-58.816951751709,0.574549198150635,533.891784667969,1.27856469154358
-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%29,418.020874023438,83.5564193725586,0.035297691822052,125.674827575684,87.129638671875,16.2830848693848,707.832336425781,176.168212890625,38.0381011962891,-18.5722923278809,56.543212890625,7.51150608062744,0.215743079781532,20.4038982391357,0.381889015436172,4.74325942993164,0.409435212612152,285.139129638672,0.176460385322571,-0.628239452838898,188.875457763672,0.532746315002441,-289.811462402344,0.618110954761505,-0.0872739851474762,4.0,-40.2601280212402,0.590564787387848,272.431884765625,0.906165659427643
-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%29,578.913940429688,134.03010559082,0.0380445793271065,157.904281616211,91.0319595336914,18.9817771911621,912.658325195312,140.754898071289,38.5878944396973,-18.529748916626,56.1203727722168,9.4706745147705,0.179108411073685,21.6141052246094,0.282110631465912,5.15691328048706,0.365683823823929,358.180206298828,0.160100445151329,-0.668913424015045,182.452499389648,0.996918737888336,-333.744384765625,0.717889368534088,-0.0744357258081436,6.0,-37.1385955810547,0.634316146373749,316.482604980469,1.16029906272888
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,187.758697509766,69.9309005737305,0.0389783978462219,78.0271301269531,52.7389984130859,14.0952119827271,314.665893554688,1.94386041164398,28.0411376953125,-5.0718035697937,28.1205978393555,5.09705400466919,0.236001685261726,14.7588634490967,0.00537548260763288,0.458754330873489,0.403307795524597,359.672149658203,0.192812129855156,-0.350944668054581,145.842544555664,1.34613728523254,-126.907211303711,0.994624495506287,-0.0387853011488914,3.0,-14.0253849029541,0.596692204475403,215.773452758789,0.519221186637878
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,,,,,,,,14.2235507965088,,,,,19.9224491119385,,,,,,,,,,,,3.0,,,,
-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%2C1H3,572.289428710938,40.7959022521973,0.0381497852504253,237.901519775391,210.580978393555,25.5484676361084,1078.85729980469,86.9323883056641,44.261100769043,-25.7507457733154,64.0003051757812,17.1095123291016,0.230252236127853,19.0188980102539,0.129810199141502,3.56718325614929,0.469541132450104,582.755981445312,0.188046604394913,-0.75642329454422,314.446228027344,2.22950720787048,-506.56787109375,0.870189785957336,-0.0574175044894218,3.0,-38.451831817627,0.530458867549896,355.242126464844,0.854560792446136
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,229.167068481445,106.858924865723,0.0524942465126514,109.991683959961,65.257568359375,21.9755516052246,365.130859375,58.3113555908203,28.5899295806885,-6.57630968093872,37.684757232666,9.19957733154297,0.412481009960175,10.9320697784424,0.139291644096375,9.47982120513916,0.372370004653931,360.316467285156,0.249726191163063,-0.324784398078918,155.88444519043,8.82255458831787,-135.963775634766,0.860708355903625,-0.0375254675745964,0.0,-15.7092046737671,0.627629995346069,262.743377685547,0.547424376010895
-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%29,378.426910400391,209.285949707031,0.0402119867503643,147.769882202148,53.8062782287598,18.0540714263916,516.220520019531,96.8827667236328,32.0658950805664,-9.57399082183838,39.378303527832,8.10577869415283,0.28302600979805,19.634105682373,0.215787827968597,9.25317859649658,0.266927778720856,352.089569091797,0.246369287371635,-0.306908875703812,119.843193054199,1.10796141624451,-137.793594360352,0.784212172031403,-0.0474956519901752,2.0,-21.3242340087891,0.733072221279144,329.129150390625,0.842873573303223
-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%29,547.1533203125,299.117950439453,0.0392060615122318,207.485305786133,54.4096794128418,20.0639667510986,690.635437011719,67.5729446411133,35.2774810791016,-10.3561153411865,40.3003692626953,10.2678709030151,0.248495995998383,24.8245182037354,0.132041126489639,6.42581081390381,0.20775380730629,444.183837890625,0.163386583328247,-0.280371755361557,106.319412231445,3.78071022033691,-143.482147216797,0.867958843708038,-0.0395430065691471,5.0,-20.236400604248,0.792246222496033,405.437347412109,1.06916677951813
-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%29,471.726593017578,248.509872436523,0.0379473157227039,218.748596191406,82.378646850586,20.8236141204834,649.374389648438,82.3263473510742,34.9658966064453,-11.6501932144165,42.0540084838867,11.4269704818726,0.274993181228638,21.9141044616699,0.150025054812431,6.36700439453125,0.273567587137222,466.424285888672,0.239376842975616,-0.323731333017349,150.120376586914,1.26471722126007,-177.647766113281,0.849974930286407,-0.0386886075139046,2.0,-21.230396270752,0.7264324426651,398.630249023438,0.859637498855591
-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%29,1054.89392089844,377.28662109375,0.0343020781874657,405.159515380859,129.329879760742,25.0778312683105,1391.62377929688,73.0331344604492,61.9962043762207,-16.4405479431152,47.5656204223633,18.3340969085693,0.183012127876282,35.463794708252,0.099896527826786,3.67965626716614,0.241969019174576,658.0546875,0.133283674716949,-0.460587412118912,176.900604248047,0.0502991005778313,-336.729858398438,0.900103449821472,-0.0307593531906605,4.0,-22.4877891540527,0.758031010627747,554.187194824219,1.44291007518768
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,238.37174987793,117.166534423828,0.0717761367559433,75.4599151611328,36.2919540405273,23.9942665100098,353.015106201172,91.2339935302734,18.8963432312012,-8.06996631622314,48.1346588134766,8.02111721038818,0.339764535427094,7.42565584182739,0.272916167974472,10.4308443069458,0.324754774570465,243.059097290039,0.206305131316185,-0.342942595481873,108.563278198242,4.34026145935059,-114.643341064453,0.727083802223206,-0.0722132548689842,2.0,-24.1403923034668,0.675245225429535,225.72981262207,0.713062167167664
-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%2C1-3H3,725.082397460938,184.57926940918,0.0351204536855221,266.645660400391,147.815933227539,22.6100883483887,1127.03430175781,60.5510902404785,45.0598602294922,-19.341739654541,52.6537857055664,14.5560789108276,0.18159806728363,27.1381397247314,0.0940545499324799,0.09309072047472,0.356645673513412,583.23583984375,0.108415745198727,-0.624355554580688,229.603820800781,0.0,-401.951934814453,0.905945420265198,-0.0466671474277973,4.0,-30.0436992645264,0.643354296684265,414.18310546875,1.12627696990967
-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%2C5-6H2,429.420745849609,-38.3893966674805,0.0348901376128197,173.696670532227,197.072280883789,21.2448844909668,916.631713867188,65.8461608886719,35.7209281921387,-32.2505722045898,74.2094955444336,12.9361791610718,0.184472918510437,18.31907081604,0.108138114213943,7.07131767272949,0.531523168087006,543.061828613281,0.276807904243469,-0.8001389503479,323.648681640625,0.0,-487.210998535156,0.891861855983734,-0.0869829431176186,2.0,-52.9646072387695,0.468476861715317,285.259307861328,0.705230951309204
-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%29,455.565521240234,83.1868743896484,0.0612394325435162,136.060516357422,95.9882049560547,29.4999122619629,776.958679199219,105.456237792969,29.05592918396,-17.3631858825684,65.5444793701172,14.2105312347412,0.20137482881546,19.9840698242188,0.218918606638908,4.76572370529175,0.413655400276184,376.258117675781,0.182601541280746,-0.667186141014099,199.263732910156,1.40118765830994,-321.393127441406,0.78108137845993,-0.0748256072402,6.0,-36.0445671081543,0.586344599723816,282.450622558594,0.94571715593338
-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%29,675.281982421875,-55.3406105041504,0.0414018705487251,213.179168701172,250.878158569336,28.2036800384521,1469.98217773438,162.120559692383,51.1323089599609,-43.1149559020996,91.4947052001953,19.2128429412842,0.174460753798485,19.0696907043457,0.237986475229263,5.85282754898071,0.540618896484375,519.096984863281,0.136614233255386,-1.16658782958984,368.279083251953,0.56281965970993,-794.700134277344,0.762013494968414,-0.092908687889576,6.0,-63.2910270690918,0.459381103515625,312.9384765625,0.991286873817444
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,264.545806884766,130.48893737793,0.0808478891849518,79.2730865478516,35.1359748840332,27.346321105957,381.799682617188,132.835327148438,16.2359657287598,-10.0211610794067,56.973331451416,9.24973106384277,0.304285764694214,8.10603523254395,0.392720341682434,8.13710498809814,0.30710831284523,205.408752441406,0.194468319416046,-0.346654564142227,103.877571105957,5.63136720657349,-117.253852844238,0.607279658317566,-0.0875906199216843,4.0,-29.627010345459,0.692891657352448,234.366516113281,0.782115161418915
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,114.431739807129,-33.113956451416,0.0495913922786713,54.1875495910645,65.6508331298828,17.1673889160156,253.071319580078,80.6161804199219,17.3999652862549,-9.25640773773193,43.9063491821289,5.94295215606689,0.492988258600235,6.72203493118286,0.232875734567642,18.4763050079346,0.547828078269958,265.560638427734,0.297909945249557,-0.400487750768661,189.645385742188,12.8512382507324,-138.639572143555,0.767124235630035,-0.0772407576441765,0.0,-26.7389583587646,0.452171891927719,156.53141784668,0.330558657646179
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,125.815925598145,52.6494026184082,0.0406625755131245,52.9736633300781,37.1665458679199,12.2082710266113,214.088897705078,103.126564025879,12.6447582244873,-7.30708789825439,36.5462799072266,3.66533327102661,0.459915101528168,7.51724195480347,0.343487769365311,13.55628490448,0.412319272756577,197.107025146484,0.400638192892075,-0.29401433467865,123.792091369629,1.7387353181839,-88.2729797363281,0.656512200832367,-0.0810635760426521,2.0,-24.3380088806152,0.587680757045746,176.441497802734,0.419060111045837
-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%2C1H3,1250.10046386719,200.333770751953,0.0559565164148808,584.059753417969,386.678771972656,55.1317520141602,2077.73388671875,131.030792236328,56.1302757263184,-39.5235023498535,95.2465209960938,54.3191452026367,0.146949306130409,26.7457256317139,0.132991001009941,2.52352452278137,0.398334622383118,854.229858398438,0.171961560845375,-0.840014636516571,392.463439941406,1.18975102901459,-827.633361816406,0.867008984088898,-0.0407148823142052,5.0,-40.1147689819336,0.601665377616882,592.797180175781,1.26880180835724
-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%2C1-2H3,1245.67504882812,24.9094104766846,0.0252638272941113,460.360504150391,436.767120361328,23.9290943145752,2427.50952148438,67.0608749389648,54.006893157959,-57.0047492980957,84.1134948730469,22.6648788452148,0.122467845678329,29.3471050262451,0.0708014443516731,1.27302694320679,0.486850589513779,880.107360839844,0.16260176897049,-1.24775552749634,461.12939453125,0.0,-1181.83435058594,0.929198563098907,-0.063541404902935,4.0,-60.184398651123,0.513149440288544,486.038818359375,1.31515717506409
-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%2C1-4H3,951.762756347656,336.811279296875,0.0306739639490843,310.921203613281,96.053810119629,19.5683307647705,1245.79370117188,84.8704986572266,44.5110664367676,-16.8979606628418,46.0564079284668,12.4835367202759,0.166259571909904,36.6909332275391,0.133037135004997,0.677088379859924,0.236018940806389,553.075439453125,0.140999615192413,-0.460902571678162,150.567321777344,0.0,-294.030914306641,0.866962850093842,-0.0415208823978901,6.0,-26.4880771636963,0.76398104429245,487.378601074219,1.49191761016846
-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,,,,
-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%29,1348.36877441406,250.073699951172,0.0393482334911823,371.855133056641,185.208419799805,29.3682193756104,2019.94555664062,101.846206665039,50.9474792480469,-33.8619270324707,74.7372283935547,21.9194679260254,0.123610183596611,37.1105194091797,0.136455953121185,1.4116313457489,0.332472681999207,644.520690917969,0.10874131321907,-0.899794280529022,248.146606445312,0.0205186065286398,-671.576721191406,0.863544046878815,-0.0607864670455456,10.0,-45.3690071105957,0.667527318000793,498.220306396484,1.80657637119293
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,270.288787841797,41.9635620117188,0.0254356861114502,129.406402587891,108.920333862305,12.4173765182495,497.788665771484,34.0145797729492,32.7771034240723,-12.8050880432129,38.6472511291504,6.06200408935547,0.27266526222229,18.6628971099854,0.0696752816438675,8.91444683074951,0.457021027803421,454.172607421875,0.223621264100075,-0.466009557247162,223.11181640625,0.295368671417236,-227.499893188477,0.930324733257294,-0.0537291280925274,2.0,-26.2298736572266,0.542978942394257,265.075378417969,0.553658068180084
-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%29,209.272918701172,-39.5030326843262,0.0279010180383921,66.6396408081055,81.8625259399414,10.7519302368164,466.351257324219,102.553977966309,26.4271373748779,-14.9701948165894,49.599250793457,4.14336156845093,0.276756376028061,13.1328630447388,0.2661252617836,3.21573662757874,0.551254749298096,282.805816650391,0.235899418592453,-0.667112529277802,212.431411743164,1.29085695743561,-257.078338623047,0.7338747382164,-0.100807920098305,2.0,-38.8473205566406,0.448745250701904,172.928375244141,0.543058514595032
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,330.075714111328,139.310104370117,0.0456434115767479,102.95484161377,48.7029418945312,17.7750358581543,486.218505859375,70.6454086303711,24.9343090057373,-10.2433986663818,44.078426361084,6.92217874526978,0.315897226333618,18.1076908111572,0.18140597641468,10.6067485809326,0.321137100458145,318.787231445312,0.168025285005569,-0.400949448347092,125.06127166748,4.51623201370239,-156.142807006836,0.818594038486481,-0.0675428509712219,3.0,-26.3033905029297,0.678862869739532,264.371368408203,0.847580969333649
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,215.127532958984,118.700561523438,0.0415392965078354,112.864974975586,63.0756912231445,17.4237747192383,335.353637695312,8.98299121856689,29.554723739624,-4.26419878005981,27.5898723602295,7.3084511756897,0.323671162128448,12.6852769851685,0.0214159768074751,2.90753531455994,0.358505457639694,410.469818115234,0.16748870909214,-0.286626070737839,150.376129150391,2.13048624992371,-120.226112365723,0.978584051132202,-0.0242365729063749,1.0,-10.1660985946655,0.641494512557983,269.076690673828,0.512876570224762
-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%2C1-2H3,523.657958984375,42.4965133666992,0.0338011644780636,146.4345703125,124.321830749512,17.5881862640381,968.239624023438,92.3169174194336,41.876895904541,-20.5181770324707,57.0202407836914,9.15188217163086,0.2040825933218,24.5631046295166,0.177415654063225,2.05165028572083,0.45916485786438,428.025665283203,0.28351229429245,-0.854401767253876,238.923034667969,0.0,-444.581604003906,0.822584331035614,-0.07578095048666,3.0,-39.432056427002,0.54083514213562,281.419555664062,1.0063716173172
-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%2C1-2H3,1299.81066894531,36.9705238342285,0.0255507491528988,495.899719238281,459.758178710938,24.9778385162354,2504.89013671875,88.7589569091797,54.006893157959,-63.5841865539551,90.0204391479492,24.4177761077881,0.122495017945766,29.3471050262451,0.0907948017120361,2.12799668312073,0.481090754270554,888.818603515625,0.162629261612892,-1.23272001743317,470.303527832031,0.0,-1205.07946777344,0.909205198287964,-0.0665344670414925,4.0,-65.0426025390625,0.518909275531769,507.274047851562,1.3296240568161
-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%29,656.406677246094,212.803298950195,0.0342952199280262,233.081390380859,108.676460266113,20.0490055084229,962.462646484375,65.7384262084961,46.3866539001465,-15.7446193695068,46.981273651123,11.7206611633301,0.21163721382618,27.635347366333,0.112450145184994,5.15324544906616,0.317992568016052,518.862182617188,0.139324873685837,-0.523530066013336,185.898651123047,0.0,-306.055969238281,0.887549877166748,-0.0460695177316666,4.0,-26.9322681427002,0.682007431983948,398.701934814453,1.12282931804657
-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%2C1-6H3,742.416625976562,459.871795654297,0.0282619092613459,344.490783691406,54.1404075622559,17.8437919616699,859.095275878906,14.0159702301025,59.1061706542969,-5.47842359542847,26.5207996368408,11.2660789489746,0.273504912853241,39.9718322753906,0.022199209779501,2.38346743583679,0.135815784335136,617.356506347656,0.0502289459109306,-0.184801682829857,85.7503433227539,0.0,-116.678695678711,0.977800786495209,-0.0137430876493454,2.0,-8.67700672149658,0.864184200763702,545.622131347656,1.17587733268738
-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%29,564.97509765625,149.427139282227,0.0326673164963722,158.380218505859,84.7068710327148,16.1062488555908,867.14208984375,78.2845611572266,35.9554824829102,-14.3492755889893,45.2100028991699,7.94100284576416,0.154014647006989,23.6245193481445,0.15877977013588,0.571549355983734,0.34846305847168,414.754089355469,0.0970291495323181,-0.612866699695587,171.805755615234,0.0366172306239605,-302.166961669922,0.841220200061798,-0.05902935937047,6.0,-29.1037559509277,0.65153694152832,321.232879638672,1.14590430259705
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,427.229339599609,301.458099365234,0.0236366335302591,221.848785400391,61.4073333740234,12.5798444747925,545.485656738281,11.6464242935181,40.6830673217773,-5.33620119094849,22.6061859130859,6.69522094726562,0.313799649477005,33.2229347229004,0.0218828022480011,2.46651744842529,0.216790840029716,520.571716308594,0.213161021471024,-0.222195163369179,115.380012512207,0.187882915139198,-118.256294250488,0.978117167949677,-0.0188387855887413,2.0,-10.0263423919678,0.783209145069122,416.838104248047,0.802733600139618
-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%29,1163.98449707031,269.373413085938,0.0352701842784882,740.475769042969,446.942962646484,38.4334754943848,1866.55249023438,115.716156005859,61.1942024230957,-35.4072494506836,70.926513671875,41.8804740905762,0.159692153334618,33.8457946777344,0.10619205981493,4.270432472229,0.376398772001266,973.971252441406,0.14474929869175,-0.644742786884308,410.157012939453,0.0273130219429731,-702.568115234375,0.89380794763565,-0.0298186745494604,4.0,-32.493034362793,0.623601198196411,679.530395507812,1.06818199157715
-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%29,964.731262207031,215.753845214844,0.0523088127374649,342.8251953125,185.937484741211,38.0369148254395,1487.97082519531,177.234954833984,44.236686706543,-28.0717735290527,76.6415481567383,27.6589488983154,0.159031242132187,23.9633121490479,0.243735611438751,3.84061670303345,0.351646393537521,549.925720214844,0.141142174601555,-0.719565212726593,255.703430175781,0.719074428081512,-523.239562988281,0.756264388561249,-0.0530895479023457,5.0,-38.6046333312988,0.648353636264801,471.457275390625,1.32670986652374
-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%2C1H3,1301.15344238281,367.549987792969,0.0433384142816067,302.559814453125,76.3207473754883,26.676212310791,1629.36950683594,159.961395263672,59.1629638671875,-23.693058013916,65.1681671142578,16.4200820922852,0.146346852183342,41.9590377807617,0.259874701499939,3.47177076339722,0.20143748819828,455.571350097656,0.0988014787435532,-0.533222794532776,123.991371154785,0.444325804710388,-328.216094970703,0.740125298500061,-0.0625343695282936,6.0,-38.4919548034668,0.798562526702881,491.541381835938,2.1138653755188
-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%2C1-5H3,637.368713378906,199.427230834961,0.0383993946015835,202.048538208008,93.6108474731445,20.8795051574707,932.667175292969,109.159637451172,36.96630859375,-17.5283603668213,53.1158256530762,11.353141784668,0.206955119967461,30.8576908111572,0.200754940509796,4.09032964706421,0.31661719083786,434.586059570312,0.162674844264984,-0.543081879615784,172.159240722656,1.18688976764679,-295.298461914062,0.799245059490204,-0.0592856518924236,6.0,-32.2363204956055,0.68338280916214,371.586456298828,1.17218160629272
-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%2C1-3H3,2378.13208007812,-246.837173461914,0.051282737404108,442.699401855469,707.416076660156,54.9973678588867,6178.29248046875,351.952423095703,103.355033874512,-144.328018188477,189.577178955078,58.981071472168,0.0622641332447529,54.0569686889648,0.328180849552155,1.48595154285431,0.615082621574402,720.48193359375,0.0515727698802948,-3.54348993301392,659.635803222656,0.0311079621315002,-3800.16040039062,0.671819150447845,-0.12549002468586,20.0,-134.579818725586,0.384917348623276,412.798583984375,2.21750807762146
-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%2C1-4H3,1169.61804199219,474.798828125,0.0412810333073139,602.15185546875,181.768432617188,36.5499267578125,1522.68444824219,102.316963195801,40.8734817504883,-24.2422313690186,63.9301300048828,32.3610382080078,0.191387161612511,35.2285194396973,0.115561105310917,3.33569931983948,0.231871068477631,783.075744628906,0.173730850219727,-0.398768216371536,205.296966552734,4.46625232696533,-353.066497802734,0.884438872337341,-0.0309243574738503,4.0,-27.3802013397217,0.768128931522369,680.095764160156,1.32101607322693
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,432.938537597656,130.695159912109,0.0313667505979538,170.025741577148,101.875816345215,16.355936050415,692.346130371094,79.6684036254883,32.9798583984375,-11.978928565979,39.3286399841309,8.52866840362549,0.245303764939308,27.0801391601562,0.152784839272499,8.36220932006836,0.374679058790207,441.773406982422,0.20958337187767,-0.497481375932693,195.373321533203,1.06116938591003,-259.407592773438,0.847215175628662,-0.044056124985218,4.0,-22.9727039337158,0.625320971012115,326.068481445312,0.83027195930481
-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%2C3-6H2,502.468322753906,116.667869567871,0.0457745790481567,133.870254516602,79.9253234863281,21.1652641296387,802.459838867188,82.1891479492188,33.1451034545898,-15.9975833892822,55.7635841369629,9.78640270233154,0.227257460355759,19.1368980407715,0.177752241492271,4.29743099212646,0.373839944601059,380.191192626953,0.12090639770031,-0.648798227310181,172.856231689453,0.36375880241394,-299.991546630859,0.822247743606567,-0.0748265385627747,3.0,-34.5983200073242,0.626160085201263,289.524108886719,1.08669912815094
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,154.945236206055,47.6976547241211,0.0445313043892384,82.2912826538086,64.0450592041016,17.0349750518799,275.534881591797,7.42201280593872,23.8875503540039,-6.74286365509033,34.661563873291,6.51654815673828,0.370110929012299,12.8724489212036,0.0194019600749016,2.74696803092957,0.43765652179718,375.117309570312,0.180335879325867,-0.315234631299973,167.420837402344,3.8417911529541,-120.589645385742,0.980598032474518,-0.0460778474807739,1.0,-17.6265888214111,0.56234347820282,215.118499755859,0.405043959617615
-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%2C1-2H2,246.438461303711,-192.482894897461,0.0446232184767723,79.1642074584961,176.487411499023,22.5623912811279,795.844421386719,86.2587203979492,38.2267570495605,-27.7762241363525,77.4973678588867,11.4079971313477,0.170144110918045,17.2892417907715,0.17059987783432,1.85583066940308,0.69034343957901,419.361297607422,0.193659320473671,-1.08659851551056,349.051452636719,10.8311195373535,-549.405944824219,0.82940012216568,-0.108648732304573,3.0,-54.9349746704102,0.309656590223312,156.568572998047,0.487398535013199
-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%29,1115.06750488281,105.000953674316,0.0441001355648041,295.419647216797,220.034103393555,31.6617412567139,1945.5908203125,239.574127197266,54.0342750549316,-40.7165794372559,88.3739318847656,22.7315807342529,0.138440653681755,35.5637245178223,0.333691447973251,4.38420724868774,0.426874577999115,478.376953125,0.108842618763447,-1.1567964553833,306.475067138672,0.0,-830.523254394531,0.666308581829071,-0.0789917185902596,10.0,-56.7121887207031,0.573125422000885,411.476013183594,1.55312466621399
-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%2C1-4H3,1255.72985839844,405.835571289062,0.035706777125597,333.539672851562,74.3482894897461,22.8045291900635,1535.64074707031,95.6630172729492,57.150203704834,-16.6261024475098,48.8372764587402,14.5643644332886,0.131339818239212,47.5517959594727,0.149786829948425,1.66074156761169,0.182276248931885,542.998046875,0.122472636401653,-0.43827760219574,116.412750244141,0.809617400169373,-279.910858154297,0.850213170051575,-0.0407614447176456,8.0,-26.0327472686768,0.817723751068115,522.248291015625,1.96619141101837
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,393.080078125,206.121566772461,0.0400404147803783,170.123138427734,69.2719421386719,19.5909805297852,553.13720703125,90.944221496582,28.3591022491455,-11.8542947769165,43.8190116882324,9.58547878265381,0.286701619625092,20.8208980560303,0.185873508453369,8.05879306793213,0.28936243057251,398.3359375,0.268463432788849,-0.327127754688263,141.579299926758,2.21201705932617,-160.05712890625,0.814126491546631,-0.0495177023112774,2.0,-24.2280292510986,0.71063756942749,347.700866699219,0.80338442325592
-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%2C1-4H3,569.962097167969,217.178466796875,0.0393617525696754,179.30908203125,70.7146835327148,19.6818103790283,794.739868164062,81.9524307250977,37.8394813537598,-12.495644569397,44.6719131469727,9.84137344360352,0.236302256584167,26.4425182342529,0.163897067308426,6.04319858551025,0.282831847667694,418.071350097656,0.179376974701881,-0.449534118175507,141.422653198242,1.04361534118652,-224.777740478516,0.836102962493896,-0.0499778240919113,6.0,-24.9901008605957,0.717168152332306,358.601104736328,1.13987004756927
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,,,,,,,,,5.45599985122681,,,,,6.74399995803833,,,,,,,,,,,,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%2C1-5H3,499.584991455078,188.421890258789,0.0545838922262192,166.205337524414,73.8811950683594,26.7453556060791,721.659301757812,63.4405364990234,34.8618965148926,-12.1833457946777,51.6100234985352,13.1048564910889,0.212946712970734,17.7181053161621,0.129474118351936,4.50315141677856,0.307727366685867,426.545715332031,0.127654105424881,-0.453225612640381,150.782180786133,4.84875679016113,-222.074325561523,0.870525896549225,-0.0507456436753273,5.0,-24.8646678924561,0.692272663116455,339.204071044922,1.01958978176117
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,841.437744140625,309.542724609375,0.0389571078121662,329.447082519531,121.565933227539,26.1626205444336,1151.92810058594,118.016563415527,36.96630859375,-23.7605762481689,61.5429954528809,17.5701637268066,0.206955119967461,30.8576908111572,0.175731018185616,5.92331647872925,0.26953974366188,553.558471679688,0.162674844264984,-0.462331682443619,181.016159057617,1.18688976764679,-310.490417480469,0.824268996715546,-0.0526826791465282,6.0,-35.3803749084473,0.730460286140442,490.558868408203,1.25293183326721
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,304.390777587891,209.09391784668,0.0509858876466751,103.605445861816,27.8070888519287,18.4828262329102,386.087463378906,50.7307891845703,24.1187229156494,-6.37787771224976,36.0765495300293,6.70018434524536,0.327276051044464,15.1972770690918,0.139943659305573,6.18877935409546,0.211601495742798,311.777862548828,0.116597458720207,-0.225364789366722,76.7073745727539,2.80893898010254,-81.6966857910156,0.860056340694427,-0.0485332533717155,1.0,-17.5937252044678,0.788398504257202,285.801300048828,0.839678645133972
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,265.934326171875,125.684829711914,0.0855411812663078,74.1813430786133,33.0284729003906,28.0086727142334,384.338836669922,195.067825317383,13.0203437805176,-12.9321298599243,67.504638671875,9.17085456848145,0.334810435771942,8.74565601348877,0.595755875110626,15.5134792327881,0.308073222637177,132.361282348633,0.179192587733269,-0.361618757247925,100.872138977051,4.28916358947754,-118.404502868652,0.404244095087051,-0.120624482631683,3.0,-39.4959678649902,0.691926777362823,226.55696105957,0.812189042568207
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,136.729309082031,-13.6646194458008,0.0304615795612335,94.7605590820312,100.803413391113,13.4709072113037,282.177795410156,0.0,29.3011379241943,-7.92084932327271,31.3822154998779,5.95718765258789,0.204338550567627,10.2588634490967,0.0,14.5371370315552,0.515449821949005,442.226165771484,0.114716917276382,-0.328900694847107,227.945388793945,0.58444619178772,-145.448501586914,1.0,-0.0405026003718376,0.0,-17.9113082885742,0.484550178050995,214.280776977539,0.3091841340065
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,154.117736816406,102.915336608887,0.0305160600692034,80.810173034668,44.3943557739258,10.7978792190552,238.784774780273,7.39256000518799,23.4679298400879,-2.73772001266479,18.5349941253662,3.82074904441833,0.419594079256058,18.3120708465576,0.0208922326564789,3.0277259349823,0.354574650526047,346.449951171875,0.146410778164864,-0.239278852939606,125.463592529297,0.497277528047562,-84.6670303344727,0.979107797145844,-0.0218659825623035,2.0,-7.73711395263672,0.645425319671631,228.378921508789,0.435554623603821
-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%2C1-2H3,1280.26831054688,-16.6054363250732,0.031427588313818,514.727783203125,531.714416503906,32.1490898132324,2602.78686523438,135.461669921875,66.5182418823242,-68.2206573486328,98.8387145996094,32.8871536254883,0.121905036270618,34.9157600402832,0.132421597838402,1.72197163105011,0.508116364479065,887.495910644531,0.137503206729889,-1.29283833503723,519.781494140625,0.618373572826385,-1322.51867675781,0.867578387260437,-0.0651929527521133,3.0,-66.6896209716797,0.491883605718613,503.176055908203,1.25153601169586
-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%29,1158.58813476562,467.347717285156,0.0260527487844229,421.830749511719,88.1002883911133,18.6041259765625,1400.56188964844,88.9371490478516,69.9333038330078,-17.4111022949219,42.9861946105957,13.2851047515869,0.160772353410721,51.6626930236816,0.124545335769653,0.0274716839194298,0.172769024968147,625.157409667969,0.13330814242363,-0.338853895664215,123.373420715332,0.448582649230957,-241.973709106445,0.875454664230347,-0.0341440364718437,4.0,-24.3820686340332,0.827230989933014,590.721130371094,1.62245762348175
-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%2C1-3H3,317.422515869141,97.490379333496,0.0474328361451626,101.395378112793,61.9889602661133,19.1727447509766,511.481567382812,147.697219848633,24.9851379394531,-15.7249841690063,58.0759162902832,7.74978256225586,0.274479508399963,12.7768630981445,0.365398794412613,13.7967672348022,0.37940576672554,256.511077880859,0.198022246360779,-0.48009666800499,153.358963012695,1.40742230415344,-194.059051513672,0.634601235389709,-0.0962453559041023,5.0,-38.9031715393066,0.620594263076782,250.849334716797,0.78529441356659
-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%29,244.815353393555,-53.3097763061523,0.0496852286159992,92.4861297607422,116.878768920898,22.7341766357422,554.19921875,133.63981628418,27.9979648590088,-19.2867183685303,64.8850326538086,10.4023427963257,0.270457625389099,8.58403491973877,0.29206794500351,7.04762840270996,0.558253884315491,323.924285888672,0.243359208106995,-0.67615419626236,255.436935424805,5.40324306488037,-309.383880615234,0.70793205499649,-0.092120110988617,3.0,-42.1508560180664,0.441746115684509,202.127151489258,0.535040557384491
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,314.880249023438,22.3436126708984,0.027229780331254,114.44319152832,104.00025177002,12.7266368865967,601.027648925781,29.3528003692627,34.8903427124023,-14.5439462661743,43.8447113037109,5.948166847229,0.242245644330978,22.093656539917,0.0628029480576515,3.51153016090393,0.476096928119659,438.026550292969,0.231343492865562,-0.612238049507141,222.517868041992,0.254886478185654,-286.147399902344,0.937197029590607,-0.0665799155831337,2.0,-31.1180763244629,0.523903071880341,244.861480712891,0.673714518547058
-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%2C1-3H3,409.305847167969,-48.844310760498,0.0239932052791119,204.752365112305,237.224716186523,15.9510087966919,883.52490234375,13.1769847869873,40.7893104553223,-21.4216938018799,48.1731147766113,10.6044473648071,0.145919770002365,28.9706916809082,0.0198205709457397,0.614569962024689,0.536735355854034,651.636596679688,0.280433714389801,-0.713311314582825,356.828948974609,3.69527077674866,-474.219024658203,0.98017942905426,-0.0484678819775581,4.0,-32.2221069335938,0.463264644145966,307.984619140625,0.615670144557953
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,136.99348449707,52.3995742797852,0.0351202450692654,86.0458984375,65.6380386352539,13.6781482696533,241.495651245117,0.0,27.7879295349121,-3.71216869354248,23.2095756530762,5.32717657089233,0.0995416045188904,10.9320697784424,0.0,1.34609317779541,0.432728976011276,389.466217041016,0.100572310388088,-0.268321514129639,168.533325195312,1.41056478023529,-104.502174377441,1.0,-0.024473050609231,0.0,-9.53142642974854,0.567270994186401,220.932891845703,0.351746767759323
-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,213.338302612305,-210.410919189453,0.0265708584338427,111.148681640625,234.930206298828,15.6312294006348,664.262329101562,75.2333526611328,38.3447570800781,-29.636100769043,66.0083694458008,9.19561290740967,0.19281043112278,14.7152423858643,0.127885967493057,5.97972297668457,0.67883425951004,513.051330566406,0.184768676757812,-0.766506493091583,399.347808837891,2.40855479240417,-450.924041748047,0.872114062309265,-0.0856339484453201,2.0,-50.377140045166,0.32116574048996,188.936889648438,0.362644672393799
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,207.999649047852,113.849029541016,0.09063059091568,68.8678894042969,32.6020278930664,28.8697776794434,306.466583251953,85.9421920776367,11.9207582473755,-8.31711673736572,54.9796142578125,9.1962776184082,0.288775503635406,7.21924209594727,0.269797414541245,16.4829616546631,0.321297466754913,232.601226806641,0.196890890598297,-0.309116214513779,102.347198486328,8.46734428405762,-98.466941833496,0.730202555656433,-0.0819663405418396,4.0,-26.1098384857178,0.678702533245087,216.196228027344,0.652971088886261
-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%2C1-4H3,98.7788467407227,-131.077117919922,0.0426672697067261,50.6798095703125,101.876510620117,16.6651782989502,297.343994140625,69.0100173950195,19.9023780822754,-14.593433380127,54.0282325744629,6.50916147232056,0.46854367852211,4.53962087631226,0.17668391764164,13.4903717041016,0.667796075344086,321.574554443359,0.286295801401138,-0.508379399776459,260.830841064453,11.5142116546631,-198.565155029297,0.823316097259521,-0.09565931558609,0.0,-37.3630523681641,0.332203924655914,129.75373840332,0.252900004386902
-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%2C1-5H3,901.396240234375,352.289093017578,0.028291204944253,552.231811523438,238.888473510742,25.163595199585,1291.32885742188,44.2910652160645,50.4982376098633,-17.8271617889404,45.2065124511719,22.3817443847656,0.179410561919212,33.6617622375488,0.0497960485517979,0.0,0.30196225643158,845.158386230469,0.198905199766159,-0.43839767575264,268.580169677734,3.25275611877441,-389.932586669922,0.950203955173492,-0.0225340723991394,4.0,-20.0429172515869,0.69803774356842,620.869262695312,1.01343166828156
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,860.101257324219,315.364929199219,0.0362401753664017,530.579406738281,251.657531738281,32.052318572998,1268.05334472656,9.33277988433838,50.4314460754395,-22.4643516540527,57.451789855957,28.3484020233154,0.239826425909996,28.3665542602539,0.0105521725490689,1.05864751338959,0.321715235710144,875.108825683594,0.0527256280183792,-0.461253821849823,284.538330078125,0.358160376548767,-407.952056884766,0.989447832107544,-0.0287180915474892,1.0,-25.3994750976562,0.678284764289856,599.903259277344,0.972479462623596
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,100.338119506836,-86.181510925293,0.0192850716412067,60.8918228149414,94.909065246582,7.61213064193726,256.730163574219,0.0,21.7287578582764,-9.66379737854004,32.0950317382812,3.00463151931763,0.194819450378418,9.0712423324585,0.0,8.66079711914062,0.609168946743011,394.716217041016,0.202244848012924,-0.396213889122009,240.448867797852,0.604231178760529,-156.392044067383,1.0,-0.0620265901088715,0.0,-24.4829006195068,0.390831053256989,154.267349243164,0.254203170537949
-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%2C2H3,489.234039306641,-48.1515998840332,0.0376331619918346,257.960876464844,293.725769042969,27.9522609710693,1046.29772949219,83.9859466552734,34.9871368408203,-36.378303527832,76.9297180175781,20.7617111206055,0.200257673859596,16.4908638000488,0.113073386251926,2.00749516487122,0.532414138317108,658.770141601562,0.250377357006073,-0.749995470046997,395.453857421875,1.13386034965515,-557.063720703125,0.886926591396332,-0.0659401565790176,4.0,-48.9774551391602,0.467585861682892,347.30224609375,0.658673882484436
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,439.630310058594,162.876815795898,0.0376464538276196,154.036209106445,75.9291229248047,18.053243637085,656.33740234375,88.4561996459961,27.4759292602539,-13.1838102340698,45.5454597473145,8.65737915039062,0.230232909321785,16.6800708770752,0.184457823634148,2.07849669456482,0.330176383256912,391.0908203125,0.214623674750328,-0.451899617910385,158.335098266602,0.283484250307083,-216.707122802734,0.815542161464691,-0.0573295541107655,4.0,-27.4922161102295,0.669823586940765,321.2119140625,0.916761636734009
-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%2C1-4H3,880.2412109375,172.483489990234,0.0228746496140957,397.860778808594,258.157806396484,18.5273170471191,1451.39868164062,101.316101074219,54.4178237915039,-29.7973556518555,55.3164596557617,15.0061950683594,0.166620895266533,34.1001739501953,0.12508936226368,0.170826256275177,0.39352211356163,708.633666992188,0.148996785283089,-0.705176413059235,318.733123779297,0.477946281433105,-571.157470703125,0.874910652637482,-0.0454215109348297,5.0,-36.7891426086426,0.606477916240692,491.216613769531,1.08678495883942
-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%2C1-2H3,821.036926269531,298.265411376953,0.030120175331831,342.458892822266,136.120544433594,20.8369674682617,1147.38269042969,77.385383605957,46.0374450683594,-18.6620788574219,47.813304901123,14.4148969650269,0.18797579407692,29.7985534667969,0.11186183989048,3.16917562484741,0.284426242113113,614.408935546875,0.177267998456955,-0.47173810005188,196.764465332031,0.735878825187683,-326.345733642578,0.888138175010681,-0.038994736969471,4.0,-26.97633934021,0.715573728084564,495.029876708984,1.1868222951889
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,127.876319885254,172.754638671875,0.0305081643164158,93.4958953857422,32.2387008666992,10.8179121017456,171.969863891602,0.0,23.841516494751,-1.94987261295319,16.3168506622314,3.83593153953552,0.127306953072548,13.118483543396,0.0,1.74958717823029,0.256402790546417,354.590759277344,0.127917096018791,-0.124350547790527,90.9180526733398,1.72617089748383,-44.0935516357422,1.0,-0.0155078442767262,0.0,-5.49893808364868,0.743597209453583,263.672698974609,0.360630720853806
-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%2C1-2H3,1015.86596679688,269.875549316406,0.032506886869669,439.128570556641,220.02180480957,26.391716003418,1524.85729980469,76.3054504394531,51.893482208252,-28.4051647186279,61.3785858154297,21.4269275665283,0.171221300959587,33.0725173950195,0.0939860269427299,1.40434217453003,0.333796083927155,735.575317382812,0.128920406103134,-0.626928746700287,271.002624511719,0.291914850473404,-508.991394042969,0.90601396560669,-0.043093603104353,5.0,-34.9868698120117,0.666203916072845,540.878173828125,1.25125014781952
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,65.988883972168,-247.17268371582,0.0293107107281685,25.611234664917,119.89640045166,11.1807069778442,374.909149169922,57.0122413635254,22.9287929534912,-17.4706840515137,56.9808692932129,4.26493215560913,0.362385421991348,3.19320702552795,0.149460092186928,10.0623168945312,0.823987007141113,324.4423828125,0.221260190010071,-0.809848010540009,314.313659667969,6.47083139419556,-308.920257568359,0.850539922714233,-0.12006713449955,0.0,-45.800163269043,0.176012992858887,67.1409759521484,0.172992751002312
-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%2C1H3,806.631530761719,235.128463745117,0.0292724315077066,376.122955322266,197.968826293945,22.1793823242188,1231.19458007812,32.4495506286621,57.6602401733398,-20.6430625915527,49.4241714477539,16.805061340332,0.164218008518219,32.0377616882324,0.0428270362317562,1.590092420578,0.344838291406631,725.238891601562,0.201191753149033,-0.560339868068695,261.279998779297,1.66405594348907,-424.563018798828,0.957172989845276,-0.0359577760100365,3.0,-27.2447910308838,0.655161738395691,496.408447265625,1.06459522247314
-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%2C1-3H3,576.339111328125,260.053558349609,0.0300745666027069,242.560775756836,92.1164245605469,17.3985252380371,795.213256835938,31.5481510162354,46.626651763916,-8.72002696990967,32.4717025756836,10.0652713775635,0.242067709565163,27.8113460540771,0.0545331835746765,0.372265934944153,0.275239616632462,546.964782714844,0.168674886226654,-0.378339350223541,159.229675292969,0.0954827591776848,-218.874206542969,0.945466816425323,-0.0260550379753113,2.0,-15.0731754302979,0.724760353565216,419.283233642578,0.99624240398407
-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%2C1-2H3,935.901428222656,250.343383789062,0.0396270528435707,309.962677001953,141.714569091797,26.6321277618408,1363.79443359375,85.8995666503906,58.1174468994141,-26.0262050628662,65.3576049804688,17.8986377716064,0.186276659369469,33.1565551757812,0.127813547849655,4.50920534133911,0.313751816749573,586.169799804688,0.111945398151875,-0.636679828166962,210.862991333008,0.211231902241707,-427.893005371094,0.872186481952667,-0.057621244341135,3.0,-38.7254753112793,0.686248183250427,461.206390380859,1.3925666809082
-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%2C1-4H3,538.846496582031,199.480773925781,0.0292291659861803,204.192794799805,95.0674667358398,15.9897232055664,789.721008300781,38.7882118225098,45.9534454345703,-13.6220779418945,40.8908386230469,8.74712753295898,0.264784634113312,29.3245544433594,0.0709047392010689,2.51861572265625,0.317674875259399,508.258636474609,0.158021047711372,-0.458597868680954,173.78303527832,0.0,-250.874526977539,0.929095268249512,-0.0455191656947136,3.0,-24.9011173248291,0.682325124740601,373.263824462891,0.985009789466858
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,282.776397705078,-85.9014739990234,0.024894542992115,90.8910446166992,131.390823364258,11.7369756698608,691.553955078125,77.3136215209961,29.0055503845215,-18.8922710418701,51.8081550598145,5.53360557556152,0.195450514554977,25.2584495544434,0.163984954357147,4.18578910827637,0.591100037097931,394.154174804688,0.310289740562439,-0.867031872272491,278.684631347656,1.01420485973358,-408.777587890625,0.836015045642853,-0.0849924013018608,4.0,-40.0711822509766,0.408899962902069,192.783157348633,0.599778831005096
-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%2C1-2H3,695.561706542969,-311.897338867188,0.0192746259272099,333.999969482422,642.156494140625,19.0434513092041,2032.86560058594,152.927505493164,59.1452751159668,-62.8065376281738,82.612419128418,18.8150501251221,0.149161353707314,27.170726776123,0.154783949255943,1.97954297065735,0.657841801643372,835.078796386719,0.129923895001411,-1.35353791713715,649.951843261719,0.539342939853668,-1337.30395507812,0.845216035842896,-0.0643406510353088,3.0,-63.5689659118652,0.342158228158951,338.054473876953,0.704005300998688
-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%29,610.040405273438,40.7674674987793,0.0365500040352345,214.324890136719,188.451934814453,23.1963520050049,1146.43774414062,129.788131713867,41.6143074035645,-29.4145221710205,69.5441970825195,14.7214946746826,0.185599327087402,22.2476902008057,0.204504430294037,4.96323299407959,0.467881768941879,504.85888671875,0.163991138339043,-0.845189988613129,296.939758300781,1.23259472846985,-536.397277832031,0.795495569705963,-0.0730293318629265,6.0,-46.3478469848633,0.532118201255798,337.707244873047,0.9612278342247
-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%2C1-5H3,982.728088378906,462.981536865234,0.0300558898597956,528.504577636719,147.768020629883,24.7166996002197,1257.49548339844,38.6055908203125,46.2586517333984,-11.8020181655884,39.0681381225586,20.3259754180908,0.201694160699844,37.6853485107422,0.0469449982047081,1.55088555812836,0.218503639101982,783.752380371094,0.195726349949837,-0.334121316671371,179.688201904297,1.32262086868286,-274.767333984375,0.953055024147034,-0.0174515694379807,4.0,-14.3514375686646,0.781496345996857,642.669738769531,1.19501256942749
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,255.851806640625,135.440856933594,0.0263238102197647,156.504302978516,89.3479995727539,13.0522661209106,401.917083740234,8.34430694580078,37.8338966369629,-5.467613697052,24.0793495178223,6.4717698097229,0.420945674180984,24.6541042327881,0.0168287996202707,3.51250004768372,0.363421440124512,487.490661621094,0.125902980566025,-0.294584482908249,180.197052001953,0.110972538590431,-146.065277099609,0.983171224594116,-0.0222394242882729,1.0,-11.0270843505859,0.636578559875488,315.637908935547,0.51600193977356
-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,,,,
-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%29,964.374633789062,266.201354980469,0.0360098890960217,300.556457519531,126.578979492188,23.5344791412354,1370.51977539062,154.408538818359,55.7060317993164,-24.1063079833984,60.419319152832,15.3811006546021,0.157860830426216,35.2959671020508,0.236259073019028,3.35828590393066,0.296343892812729,499.1474609375,0.129117384552956,-0.621438980102539,193.677322387695,0.389814496040344,-406.145172119141,0.763740956783295,-0.0564371533691883,6.0,-36.8848419189453,0.703656077384949,459.878662109375,1.47558069229126
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,305.568634033203,387.532989501953,0.0325787626206875,169.395202636719,6.74927568435669,13.6731672286987,317.743499755859,6.33227252960205,36.6558609008789,-0.892043590545654,15.798620223999,5.73856925964355,0.364110440015793,25.8241405487061,0.0150877712294459,1.14746129512787,0.0383167006075382,413.363433837891,0.0588592812418938,-0.0290088336914778,16.0813541412354,1.16146242618561,-12.1748828887939,0.98491221666336,-0.00506427185609937,2.0,-2.12545323371887,0.96168327331543,403.614349365234,0.728071868419647
-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%2C1-2H3,507.097564697266,-93.7085113525391,0.026108069345355,230.173004150391,298.295166015625,18.9794750213623,1164.27612304688,59.5814247131348,49.0946884155273,-26.1386833190918,54.9357147216797,13.7972841262817,0.231605246663094,22.9453125,0.0819599106907845,3.47601532936096,0.564452469348907,667.376770019531,0.189310237765312,-0.904011487960815,410.333343505859,0.0,-657.178527832031,0.918040096759796,-0.0494612269103527,3.0,-35.956241607666,0.435547530651093,316.624816894531,0.697560846805573
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,566.95751953125,233.494506835938,0.0412772856652737,158.943237304688,51.7628707885742,18.9474029541016,751.597961425781,113.238792419434,29.4303092956543,-12.849781036377,46.9408988952637,8.6973762512207,0.192818626761436,31.2716903686523,0.246692895889282,3.67365002632141,0.245663836598396,345.788543701172,0.279719978570938,-0.402242809534073,112.766418457031,0.184911638498306,-184.640441894531,0.753307104110718,-0.060984380543232,6.0,-27.9934978485107,0.754336178302765,346.260925292969,1.23512804508209
-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%29,1013.00158691406,405.858856201172,0.0485881380736828,354.570587158203,85.3718872070312,32.2276191711426,1256.90747070312,139.624053955078,51.9745826721191,-19.4145679473877,61.4980926513672,21.3759860992432,0.166773527860641,36.7634162902832,0.210504934191704,2.95895147323608,0.194052368402481,523.657531738281,0.136126726865768,-0.367725968360901,128.711364746094,5.2271032333374,-243.905868530273,0.789495050907135,-0.0441297851502895,5.0,-29.2704753875732,0.805947601795197,534.570251464844,1.52725720405579
-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%2C2-6H3,864.154418945312,293.113067626953,0.0301859322935343,457.478393554688,216.79167175293,24.7868614196777,1273.66333007812,57.9616470336914,51.8490333557129,-28.7551879882812,59.8055000305176,20.3534698486328,0.198096320033073,30.0689678192139,0.0705868452787399,1.00983893871307,0.321520537137985,763.177856445312,0.171487107872963,-0.498708099126816,264.013214111328,0.0647164583206177,-409.508911132812,0.929413139820099,-0.0426463969051838,3.0,-35.0186386108398,0.678479433059692,557.126281738281,1.05238437652588
-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%2C1-2H3,1340.99975585938,156.129730224609,0.0362950079143047,601.515075683594,442.022766113281,37.0766944885254,2326.43212890625,86.7972564697266,52.7548599243164,-49.0979194641113,85.1394882202148,37.8752136230469,0.145881503820419,33.4991416931152,0.084967315196991,1.16742563247681,0.423580974340439,934.73974609375,0.183580607175827,-0.964656591415405,432.70361328125,3.06565546989441,-985.432373046875,0.915032684803009,-0.0470494851469994,3.0,-48.0627899169922,0.576419055461884,588.833374023438,1.31272757053375
-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%29,1346.72619628906,90.6379928588867,0.0386202223598957,449.870544433594,367.905731201172,34.9246482849121,2448.08374023438,194.709701538086,50.6938934326172,-62.2588996887207,103.771514892578,31.5827026367188,0.123649261891842,32.7041053771973,0.215313032269478,3.33123540878296,0.449885547161102,709.600158691406,0.108797632157803,-1.21789836883545,406.835906982422,1.65602481365204,-1101.357421875,0.784686982631683,-0.0761319473385811,9.0,-68.8468704223633,0.550114452838898,497.473907470703,1.48923099040985
-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%29,1530.3857421875,280.036193847656,0.0441533848643303,398.559753417969,184.693298339844,33.7203826904297,2239.56909179688,117.180046081543,50.521068572998,-33.350643157959,77.3896255493164,25.7525959014893,0.120164826512337,36.6569328308105,0.153435260057449,1.39281833171844,0.316660672426224,646.530029296875,0.100263960659504,-0.928602993488312,241.836944580078,0.340541988611221,-709.183471679688,0.846564769744873,-0.0571804009377956,11.0,-43.669246673584,0.683339357376099,521.873107910156,2.00388312339783
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,315.092529296875,156.79443359375,0.0461092814803123,143.284881591797,70.7462844848633,21.3317680358887,470.668090820312,27.1256885528564,32.655101776123,-7.04045486450195,36.5499305725098,9.86882305145264,0.323155164718628,15.3048982620239,0.0586330220103264,7.06213712692261,0.330541968345642,435.509338378906,0.125547036528587,-0.336281418800354,152.920288085938,1.44422590732574,-155.575561523438,0.941366970539093,-0.0328945331275463,2.0,-15.2181625366211,0.669458031654358,309.714721679688,0.681082308292389
-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%2C1H3,549.415161132812,83.1035232543945,0.0299849081784487,181.462097167969,134.732040405273,16.8608570098877,957.345092773438,31.4976234436035,49.0152740478516,-17.7989482879639,48.5140419006348,9.48105239868164,0.178589627146721,26.2247257232666,0.0560145564377308,0.0,0.426105439662933,530.813781738281,0.244504541158676,-0.72545200586319,239.603958129883,0.0,-407.929931640625,0.94398546218872,-0.0562912039458752,2.0,-31.6531867980957,0.573894560337067,322.707458496094,0.977065563201904
-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%2C1H3,671.181274414062,-29.1918830871582,0.0243930816650391,314.305572509766,337.88037109375,19.6993732452393,1392.705078125,19.052360534668,41.8937225341797,-39.5481262207031,68.6705093383789,15.9088249206543,0.199034810066223,21.142276763916,0.0235919076949358,2.13127541542053,0.518073678016663,788.527954101562,0.241636574268341,-0.89343911409378,418.386077880859,0.0,-721.523864746094,0.976408064365387,-0.0606393367052078,0.0,-48.971134185791,0.481926321983337,389.194213867188,0.831101596355438
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,185.264862060547,-186.522521972656,0.0430542938411236,55.0115394592285,136.674835205078,18.8500328063965,645.550903320312,147.266815185547,25.0331726074219,-23.3542728424072,72.1922073364258,8.25292110443115,0.223618224263191,9.82682800292969,0.336363822221756,8.56548881530762,0.713012754917145,290.553192138672,0.193657428026199,-1.05131340026855,312.171264648438,3.94040131568909,-460.286071777344,0.663636207580566,-0.121835857629776,3.0,-53.3421783447266,0.286987215280533,125.648750305176,0.423153042793274
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,384.482452392578,13.3523826599121,0.0791161209344864,68.0193481445312,63.1828727722168,28.6573219299316,741.62646484375,273.685302734375,20.7063446044922,-21.0848636627197,86.8676681518555,10.3802118301392,0.191934525966644,11.6196556091309,0.75558078289032,4.84294462203979,0.481568604707718,88.5331573486328,0.155998602509499,-0.985990643501282,174.433044433594,1.40310049057007,-357.144012451172,0.24441921710968,-0.160705074667931,6.0,-58.2103462219238,0.51843136548996,187.785430908203,1.06146562099457
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,211.185165405273,44.0273666381836,0.0605681352317333,65.0212097167969,50.0839729309082,20.5490455627441,373.855041503906,115.653930664062,19.6915512084961,-9.2819652557373,47.9075584411621,6.97170639038086,0.297334164381027,7.95044898986816,0.340888977050781,8.15443325042725,0.435114860534668,223.617614746094,0.265142470598221,-0.479468107223511,147.622085571289,2.48483514785767,-162.669876098633,0.659111022949219,-0.0806389823555946,3.0,-27.358512878418,0.564885139465332,191.649459838867,0.622466444969177
-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%2C1H3,482.51611328125,3.49846601486206,0.0278833210468292,194.472610473633,192.296875,17.3408584594727,959.633911132812,15.409839630127,43.4876861572266,-24.8855686187744,57.3557319641113,10.7844181060791,0.175284057855606,25.5923118591309,0.0247783288359642,0.0,0.497187316417694,606.498107910156,0.270110368728638,-0.7671839594841,309.204742431641,4.16235733032227,-477.117797851562,0.975221693515778,-0.0643421187996864,1.0,-40.0148735046387,0.502812683582306,312.703216552734,0.77586418390274
-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%29,302.810729980469,-125.44312286377,0.0478072986006737,75.5089111328125,132.756225585938,21.8173751831055,835.198303222656,149.003601074219,25.176965713501,-26.4376831054688,79.7489166259766,9.95659351348877,0.180160999298096,11.0430345535278,0.326503962278366,4.54074096679688,0.637438535690308,307.357147216797,0.156022682785988,-1.16659379005432,290.901947021484,0.471043467521667,-532.387634277344,0.673496007919312,-0.126942425966263,4.0,-57.9315414428711,0.36256143450737,165.45881652832,0.663533627986908
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,120.566909790039,60.426929473877,0.0472857728600502,71.447883605957,50.3584251403809,16.5030937194824,205.545776367188,19.5269622802734,17.8407573699951,-6.06090927124023,33.8692169189453,5.75970554351807,0.51353257894516,6.31924200057983,0.0559499599039555,10.0277309417725,0.413430362939835,329.480651855469,0.210716232657433,-0.243487119674683,144.290344238281,6.49809551239014,-84.9788589477539,0.944050014019012,-0.0497585795819759,1.0,-17.3661231994629,0.586569666862488,204.717269897461,0.345456391572952
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.677779376506805,-317.802673339844,0.00103441555984318,1.60727405548096,105.724075317383,0.338889688253403,45.2610893249512,0.0,24.9200000762939,-3.65153622627258,11.4847173690796,0.111025221645832,0.25,14.3599996566772,0.0,20.1342144012451,0.985025107860565,327.614654541016,0.5,-0.136084616184235,322.708648681641,0.849113583564758,-44.583309173584,1.0,-0.0340211540460587,0.0,-11.145827293396,0.0149748791009188,4.90598964691162,0.00206883111968637
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,410.603271484375,150.162521362305,0.0314394719898701,150.486434936523,78.6122665405273,15.0482692718506,625.097351074219,68.5417785644531,32.8611030578613,-11.5898723602295,39.2623138427734,7.20274209976196,0.267842322587967,20.094898223877,0.14320033788681,3.82917809486389,0.343137115240097,410.100799560547,0.225141242146492,-0.448130011558533,164.240020751953,0.594752609729767,-214.494110107422,0.85679966211319,-0.0505889877676964,3.0,-24.2140426635742,0.656862914562225,314.402557373047,0.857849478721619
-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%2C1-3H3,1546.79516601562,80.8872756958008,0.0529121905565262,360.234222412109,294.770233154297,42.8230743408203,2812.4970703125,287.723175048828,62.6722373962402,-54.5559120178223,110.232353210449,34.6577186584473,0.107488229870796,29.337760925293,0.355510741472244,2.17953372001648,0.450027853250504,521.600280761719,0.0630701333284378,-1.56390130519867,364.218078613281,2.07751321792603,-1265.70202636719,0.644489228725433,-0.0832909047603607,9.0,-67.4092788696289,0.549972176551819,445.105377197266,1.91121995449066
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,,,,,,,,14.2235507965088,,,,,18.0064487457275,,,,,,,,,,,,3.0,,,,
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,320.402191162109,290.146057128906,0.0245602037757635,178.153793334961,42.0119705200195,11.5240955352783,395.958953857422,27.1913509368896,33.3110656738281,-4.866042137146,21.894624710083,5.40731573104858,0.316909849643707,25.9889335632324,0.0579503290355206,7.02163124084473,0.190819725394249,442.026885986328,0.309442311525345,-0.161026939749718,89.5360946655273,1.28456366062164,-75.5567779541016,0.94204968214035,-0.0221017189323902,2.0,-10.370530128479,0.80918025970459,379.682159423828,0.682842552661896
-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%2C1-4H3,486.458770751953,-96.2590026855469,0.0122488178312778,240.599960327148,312.166900634766,9.10678672790527,1117.61560058594,0.0,41.7276878356934,-32.8952445983887,53.3515739440918,6.7707405090332,0.176739528775215,25.5923118591309,0.0,0.0,0.564735174179077,743.48291015625,0.277267694473267,-0.848919153213501,419.870971679688,0.0,-631.156860351562,1.0,-0.0595101602375507,1.0,-44.2447891235352,0.435264825820923,323.611968994141,0.654297173023224
-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,252.07014465332,-165.710800170898,0.0244131200015545,155.484619140625,262.637084960938,15.7860927581787,677.854797363281,0.0,41.5411376953125,-26.3468112945557,56.5313148498535,10.2076559066772,0.124397866427898,11.9388628005981,0.0,8.82912158966064,0.628135502338409,646.623291015625,0.265073329210281,-0.658474028110504,406.167053222656,0.0,-425.78466796875,1.0,-0.0630123019218445,0.0,-40.7452239990234,0.371864497661591,240.456253051758,0.389825314283371
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,129.168762207031,202.005950927734,0.0337147675454617,68.2881088256836,11.2996129989624,9.51137256622314,150.542282104492,22.9139919281006,18.5683097839355,-2.38797545433044,17.975980758667,2.68328166007996,0.617441117763519,13.5516910552979,0.0812227502465248,14.1480407714844,0.141976833343506,259.198974609375,0.221564680337906,-0.0757622644305229,40.0535049438477,3.66629552841187,-21.3735160827637,0.918777227401733,-0.030004320666194,1.0,-8.46460723876953,0.858023166656494,242.059448242188,0.457861840724945
-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%2C1-4H3,820.080749511719,41.4119186401367,0.023419925943017,441.916320800781,403.83203125,21.5380363464355,1569.48706054688,65.9786834716797,60.2226181030273,-35.4111862182617,60.043285369873,19.8073635101318,0.181991517543793,33.2133827209473,0.0717435777187347,2.10426211357117,0.477484852075577,853.667114257812,0.15588952600956,-0.814885795116425,439.116943359375,0.411811292171478,-749.406311035156,0.928256392478943,-0.0418696515262127,2.0,-38.5052452087402,0.522515118122101,480.528839111328,0.891735434532166
-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%29,437.098327636719,145.232955932617,0.0525917075574398,117.445411682129,56.8180923461914,21.954345703125,648.55908203125,85.5824508666992,28.0787239074707,-10.7014026641846,47.5895919799805,9.16481590270996,0.209595710039139,16.58127784729,0.205013036727905,7.0375075340271,0.326047003269196,331.866363525391,0.1807641685009,-0.506554901599884,136.107925415039,1.09147953987122,-211.460739135742,0.794986963272095,-0.0614093169569969,5.0,-25.6352462768555,0.673952996730804,281.340881347656,1.04707050323486
-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%29,861.071716308594,107.315032958984,0.0417778119444847,205.312423706055,142.062530517578,24.6232242584229,1456.87609863281,69.551139831543,45.5766868591309,-24.0735816955566,65.4684677124023,14.512565612793,0.142557471990585,30.9233112335205,0.118006244301796,0.389748007059097,0.408960193395615,519.834106445312,0.116432093083858,-1.01089119911194,241.035110473633,0.117050305008888,-595.804321289062,0.881993770599365,-0.0693014338612556,9.0,-40.8452415466309,0.591039776802063,348.350128173828,1.46096587181091
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,317.847381591797,125.763694763184,0.0379913561046124,110.743423461914,58.938289642334,15.6495666503906,487.007598876953,117.917961120605,28.0075168609619,-12.7053442001343,46.4934387207031,6.44643831253052,0.304835230112076,15.9924840927124,0.286261171102524,10.6433486938477,0.347346156835556,294.006439208984,0.248006895184517,-0.41065838932991,143.080352783203,0.327578246593475,-169.160217285156,0.713738799095154,-0.0748775079846382,2.0,-30.8438720703125,0.652653872966766,268.844055175781,0.771615862846375
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,31.2886753082275,-217.363525390625,0.0851539671421051,27.5711421966553,107.438430786133,31.2886753082275,153.213485717773,75.0364837646484,8.85700035095215,-10.5000267028809,59.8651161193848,11.4966011047363,0.405199259519577,2.46300005912781,0.204216197133064,20.6753559112549,0.795783817768097,292.399993896484,1.0,-0.331825524568558,292.399993896484,75.0364837646484,-121.9248046875,0.795783817768097,-0.0777724608778954,0.0,-28.5764408111572,0.204216197133064,75.0364837646484,0.0851539671421051
-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%29,334.210723876953,-84.527847290039,0.0292524360120296,122.235198974609,167.753982543945,15.7526254653931,792.877136230469,64.6110992431641,29.607723236084,-17.2070255279541,47.7058639526367,8.48289012908936,0.227770626544952,18.9342765808105,0.119982033967972,5.59797763824463,0.578483581542969,473.895355224609,0.283025085926056,-0.851738035678864,311.517150878906,0.0,-458.666412353516,0.880017936229706,-0.05933678150177,3.0,-31.953239440918,0.421516388654709,226.989303588867,0.62062531709671
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,360.430816650391,239.976791381836,0.0215563662350178,195.823867797852,71.7011108398438,11.1495590209961,492.402923583984,24.5982608795166,37.7830657958984,-7.00956964492798,24.7017402648926,5.7668662071228,0.326492071151733,31.1249332427979,0.0475578531622887,3.1706600189209,0.268016517162323,492.629913330078,0.316086024045944,-0.255152612924576,138.625686645508,0.0696505904197693,-131.972122192383,0.952442169189453,-0.0262015517801046,2.0,-13.5521812438965,0.731983482837677,378.602478027344,0.696850717067719
-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,478.100219726562,70.4122314453125,0.0556494928896427,172.592864990234,133.628646850586,30.7949180603027,848.265502929688,122.728370666504,32.7059288024902,-23.8899536132812,73.9664459228516,17.041072845459,0.205211356282234,18.4900703430176,0.22178241610527,2.78627157211304,0.436379045248032,430.644470214844,0.323438435792923,-0.668925642967224,241.480316162109,6.27594041824341,-370.165283203125,0.778217554092407,-0.0780152678489685,2.0,-43.1715316772461,0.563620984554291,311.892547607422,0.863974869251251
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,201.64485168457,220.453628540039,0.0285300072282553,104.627517700195,25.1958503723145,10.2796497344971,250.203903198242,42.3792190551758,24.2238941192627,-4.77899312973022,23.5432052612305,3.70386147499084,0.444196999073029,19.3361053466797,0.117618732154369,1.94931948184967,0.194077923893929,317.930877685547,0.192425072193146,-0.134770169854164,69.9282379150391,0.43570864200592,-48.5590553283691,0.88238126039505,-0.036811500787735,2.0,-13.2635555267334,0.805922091007233,290.381866455078,0.559642493724823
-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%29,458.045074462891,-212.067596435547,0.0431852340698242,160.733367919922,305.542419433594,29.4887752532959,1328.75549316406,154.313491821289,38.2685508728027,-45.2273979187012,95.7226486206055,20.13623046875,0.168365985155106,15.8114490509033,0.225986480712891,4.39210271835327,0.655282616615295,528.530395507812,0.214147239923477,-1.27512359619141,447.455749511719,0.0,-870.710388183594,0.774013519287109,-0.0969970896840096,2.0,-66.2338714599609,0.344717353582382,235.388153076172,0.670790314674377
-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%29,128.468475341797,165.059097290039,0.0222117472440004,100.185256958008,38.6772117614746,8.27704238891602,178.064636230469,0.0,20.5987224578857,-4.31783533096313,19.8641128540039,3.0843780040741,0.265893131494522,13.2812767028809,0.0,10.6012678146362,0.278528928756714,372.642547607422,0.208365708589554,-0.13309308886528,103.791725158691,0.471803069114685,-49.5961494445801,1.0,-0.031094329431653,0.0,-11.5870695114136,0.721471071243286,268.850830078125,0.34474989771843
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,53.2003173828125,-6.66940498352051,0.0308095030486584,38.7326316833496,40.611270904541,8.67843627929688,108.980995178223,0.0,16.0739650726318,-3.69366240501404,21.7913875579834,2.44454622268677,0.337058454751968,5.88603496551514,0.0,23.8549060821533,0.511838614940643,281.680511474609,0.187653392553329,-0.198028191924095,144.174957275391,0.920625567436218,-55.7806816101074,1.0,-0.0465525686740875,0.0,-13.1129503250122,0.488161414861679,137.505554199219,0.188867583870888
-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%29,916.809387207031,361.948181152344,0.0362597666680813,308.469177246094,82.2300720214844,22.6645069122314,1161.20751953125,136.23828125,71.3177185058594,-20.2769813537598,55.1045951843262,14.1666631698608,0.211255982518196,44.686279296875,0.21796053647995,7.08723735809326,0.210468962788582,488.821105957031,0.13934063911438,-0.390999883413315,131.555603027344,0.705514132976532,-244.398147583008,0.78203946352005,-0.0518992058932781,3.0,-32.4400863647461,0.78953105211258,493.503784179688,1.46675562858582
-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%2C1-2H3,1265.74719238281,292.9541015625,0.0398195907473564,497.076721191406,244.75617980957,34.296501159668,1888.98999023438,80.7789306640625,56.7974472045898,-31.7267742156982,71.1325378417969,29.5394821166992,0.162616550922394,33.1565551757812,0.093787521123886,0.745612740516663,0.329934388399124,780.518310546875,0.167861729860306,-0.723609387874603,284.171569824219,0.786574721336365,-623.242736816406,0.906212508678436,-0.0427680872380733,5.0,-36.8360366821289,0.670065641403198,577.125671386719,1.46958243846893
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,264.498291015625,-46.7517929077148,0.0300818309187889,63.9803047180176,81.8326950073242,11.4868879318237,602.799377441406,83.660659790039,25.7523441314697,-14.5157585144043,49.5007171630859,4.38632202148438,0.237977474927902,22.27565574646,0.219090312719345,4.94067239761353,0.561216711997986,298.194030761719,0.221727967262268,-0.885941982269287,214.303237915039,0.293150901794434,-338.301086425781,0.780909657478333,-0.0995505079627037,4.0,-38.0138282775879,0.438783258199692,167.55143737793,0.692667365074158
-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%29,860.799926757812,233.426025390625,0.0468082204461098,212.613555908203,85.2227401733398,25.545295715332,1205.83776855469,121.546813964844,44.7818603515625,-17.0107326507568,56.7151107788086,13.9411869049072,0.151823908090591,29.0601406097412,0.222717717289925,3.62332153320312,0.28613954782486,424.196990966797,0.127113193273544,-0.632234215736389,156.158889770508,0.455719351768494,-345.037872314453,0.777282297611237,-0.0571143738925457,7.0,-31.1698150634766,0.71386045217514,389.584899902344,1.5772967338562
-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%2C1H3,375.736999511719,-187.770294189453,0.0169080905616283,156.389419555664,280.501281738281,11.1758594512939,1049.66174316406,0.0,40.1473083496094,-35.779369354248,65.306884765625,7.38698720932007,0.169446989893913,22.7326908111572,0.0,0.0,0.642039954662323,660.97705078125,0.262456744909286,-1.01958870887756,424.373687744141,0.0,-673.9248046875,1.0,-0.081895463168621,1.0,-54.1310272216797,0.357960045337677,236.603393554688,0.568456888198853
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,168.744003295898,85.8958206176758,0.0296598095446825,115.884368896484,78.0569076538086,13.0618133544922,282.405883789062,17.6125545501709,25.6083087921143,-5.57591676712036,25.7231979370117,5.7522611618042,0.471282511949539,13.5516910552979,0.0399932973086834,8.30048847198486,0.402477025985718,422.775085449219,0.19353649020195,-0.25809508562088,177.245910644531,4.09304094314575,-113.661880493164,0.960006713867188,-0.0287505425512791,1.0,-12.6613836288452,0.597522974014282,263.141723632812,0.383171528577805
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,37.9427452087402,-190.263748168945,0.106978215277195,29.1568775177002,96.6391143798828,37.9427452087402,163.702209472656,82.206771850586,7.23400020599365,-10.325216293335,67.0543212890625,13.4574298858643,0.345452934503555,3.24600005149841,0.23177906870842,18.1401920318604,0.768220901489258,272.470520019531,1.0,-0.354574292898178,272.470520019531,82.206771850586,-125.759460449219,0.768220901489258,-0.0820790603756905,0.0,-29.1115779876709,0.23177906870842,82.206771850586,0.106978215277195
-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,465.183898925781,37.9174766540527,0.0422849059104919,175.065887451172,153.336730957031,24.2319679260254,872.629211425781,81.1685485839844,45.2835159301758,-21.4744644165039,61.7050170898438,13.886474609375,0.24654084444046,16.5984840393066,0.141639530658722,2.98401141166687,0.466916918754578,491.895690917969,0.139135599136353,-0.710994184017181,267.573394775391,1.99144291877747,-407.445343017578,0.858360469341278,-0.0653906613588333,3.0,-37.4730491638184,0.533083081245422,305.490844726562,0.811748266220093
-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%2C1-2H3,325.996368408203,119.219825744629,0.0284636504948139,130.67985534668,76.424446105957,12.9534406661987,516.646179199219,37.9090270996094,35.3391036987305,-9.86287593841553,34.6259422302246,5.894944190979,0.254872262477875,19.2588977813721,0.0833005905151367,2.56224083900452,0.369014292955399,417.178100585938,0.20617114007473,-0.418930381536484,167.933654785156,0.194514125585556,-190.649826049805,0.916699409484863,-0.0476227477192879,1.0,-21.6724987030029,0.630985736846924,287.153472900391,0.716338336467743
-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%29,857.458435058594,242.840576171875,0.0384714677929878,243.156463623047,100.74681854248,22.5609264373779,1212.72839355469,154.525054931641,54.372444152832,-21.0486679077148,58.4536552429199,13.2304639816284,0.160077944397926,33.1095542907715,0.263500064611435,3.2732458114624,0.292951017618179,431.907623291016,0.130930811166763,-0.605815589427948,171.796051025391,0.395289331674576,-355.270050048828,0.736499905586243,-0.0612051971256733,6.0,-35.8927268981934,0.707048952579498,414.636627197266,1.46215999126434
-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%2C1-2H3,445.879943847656,254.325729370117,0.0388663224875927,223.294281005859,82.6264572143555,21.4970016479492,610.870666503906,3.15141010284424,44.1222724914551,-5.13000154495239,30.7719821929932,11.8900136947632,0.207017943263054,22.3177261352539,0.00569771183654666,0.542649209499359,0.27009105682373,549.949584960938,0.0632284507155418,-0.298301219940186,149.387634277344,0.0,-164.990692138672,0.994302272796631,-0.0167690552771091,2.0,-9.27498149871826,0.72990894317627,403.71337890625,0.80614560842514
-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%2C1H3,558.762451171875,107.774436950684,0.0474766492843628,165.294250488281,108.863471984863,24.8588085174561,926.765686035156,197.705490112305,29.6115169525146,-25.0301418304443,72.6626815795898,13.0160903930664,0.202075392007828,15.9924840927124,0.377588272094727,7.15331315994263,0.39708337187767,325.895233154297,0.165758773684502,-0.70283180475235,207.913146972656,0.71937882900238,-368.003234863281,0.622411727905273,-0.0912983268499374,2.0,-47.8038711547852,0.602916598320007,315.687591552734,1.06715369224548
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,95.554428100586,-83.3079986572266,0.0263845212757587,59.7743797302246,92.257194519043,10.2876482009888,243.035385131836,0.0,18.6351718902588,-9.71320533752441,35.1989097595215,4.01128005981445,0.203294321894646,6.88482809066772,0.0,9.14176559448242,0.606829166412354,389.912261962891,0.203030183911324,-0.378241419792175,236.610137939453,1.40470564365387,-147.48095703125,1.0,-0.0638893991708755,0.0,-24.9112606048584,0.393170833587646,153.302124023438,0.245066478848457
-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%2C1-2H3,1094.58154296875,148.201278686523,0.0416250228881836,413.686706542969,289.417938232422,34.9031372070312,1860.35803222656,113.221282958984,44.9873085021973,-48.2459335327148,92.4406051635742,29.2667465209961,0.149744272232056,26.2666912078857,0.135026216506958,1.04907846450806,0.411628544330597,725.292053222656,0.188470810651779,-0.913254916667938,345.156036376953,2.66129183769226,-765.776489257812,0.864973783493042,-0.0686184242367744,3.0,-57.537467956543,0.588371455669403,493.357299804688,1.30538356304169
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,422.391998291016,-84.3647003173828,0.0317510515451431,151.129516601562,201.206634521484,18.8467597961426,984.744567871094,127.794662475586,33.5287590026855,-35.9301338195801,79.3780975341797,11.1870431900024,0.189888775348663,13.9872417449951,0.2152950912714,3.07163977622986,0.571064412593842,465.784423828125,0.179058328270912,-0.94739282131195,338.971893310547,0.501171708106995,-562.352600097656,0.78470492362976,-0.101976864039898,4.0,-60.5313339233398,0.428935587406158,254.607208251953,0.711601853370667
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,313.677673339844,131.123519897461,0.0683491080999374,90.7612915039062,42.8346252441406,24.9821281433105,461.71728515625,117.549308776855,24.1187229156494,-10.3501024246216,53.2991828918457,9.1311616897583,0.305978894233704,11.3652772903442,0.321605503559113,6.35245656967163,0.320628255605698,247.958450317383,0.172405213117599,-0.40502455830574,117.192115783691,3.72242140769958,-148.039611816406,0.678394496440887,-0.0774731934070587,2.0,-28.3170528411865,0.67937171459198,248.315643310547,0.858197093009949
-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%2C10-11H2,415.730560302734,179.013916015625,0.0423591323196888,169.851699829102,80.3149185180664,21.1866245269775,612.31005859375,44.9396476745605,37.3391036987305,-11.5187520980835,44.2164535522461,10.5968418121338,0.302229881286621,19.1368980407715,0.0898493602871895,11.370062828064,0.321045696735382,455.226959228516,0.0859557464718819,-0.393028080463409,160.57633972168,0.0162191540002823,-196.579528808594,0.910150647163391,-0.0460443198680878,1.0,-23.0298309326172,0.678954303264618,339.590270996094,0.831184148788452
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,151.258178710938,47.6214408874512,0.0353012941777706,76.7821044921875,59.220043182373,13.0185766220093,267.919708251953,18.4961261749268,21.4583435058594,-7.04059886932373,32.1099319458008,4.8010516166687,0.415920585393906,9.34165573120117,0.0501542687416077,7.69291973114014,0.435434639453888,350.28857421875,0.176108047366142,-0.316340446472168,160.581619262695,1.15751731395721,-116.661514282227,0.949845731258392,-0.0517682917416096,1.0,-19.0913543701172,0.564565360546112,208.203063964844,0.410153090953827
-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%2C1-2H3,656.595520019531,152.294418334961,0.0319468416273594,247.333618164062,151.191864013672,20.1676826477051,1057.9638671875,98.2484130859375,47.0398941040039,-22.8995113372803,56.4419097900391,12.7316312789917,0.191894248127937,31.8441047668457,0.155631497502327,1.75970757007599,0.379378169775009,533.040344238281,0.20893207192421,-0.635792076587677,239.497161865234,1.34040892124176,-401.368408203125,0.844368517398834,-0.0574605911970139,4.0,-36.274227142334,0.620621860027313,391.791595458984,1.04008746147156
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,242.4150390625,92.4317016601562,0.0509365685284138,78.2542495727539,45.7103385925293,17.9340553283691,384.015960693359,108.681968688965,21.8203449249268,-9.48472881317139,44.8727226257324,6.31433057785034,0.330432623624802,11.6196556091309,0.30868011713028,11.4335708618164,0.368737071752548,243.404083251953,0.268591731786728,-0.402177006006241,129.827178955078,1.82451915740967,-141.600921630859,0.69131988286972,-0.0765115991234779,2.0,-26.9386653900146,0.631262958049774,222.258880615234,0.688510775566101
-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%29,1035.38500976562,401.272094726562,0.0303065255284309,415.917144775391,121.695999145508,22.2213840484619,1338.33532714844,34.1390228271484,53.2410316467285,-10.758677482605,36.8945541381836,16.2931861877441,0.174070820212364,39.9429664611816,0.0465603433549404,0.565136671066284,0.226363509893417,699.08203125,0.162064149975777,-0.413177281618118,165.974502563477,0.183481156826019,-302.950286865234,0.95343965291977,-0.0200119316577911,4.0,-14.6731700897217,0.773636519908905,567.24658203125,1.412104845047
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,579.740051269531,298.080780029297,0.0336118154227734,198.93603515625,50.1641082763672,16.7756328582764,725.928466796875,55.2260894775391,37.3662757873535,-6.41502666473389,29.6288394927979,8.37270736694336,0.171136468648911,29.151725769043,0.11065150052309,1.11392509937286,0.201381295919418,443.873229980469,0.237855464220047,-0.29290446639061,100.509269714355,0.493695437908173,-146.188415527344,0.88934850692749,-0.0257528014481068,5.0,-12.8532056808472,0.798618733882904,398.590057373047,1.16157245635986
-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%2C1H3,1930.35791015625,494.277313232422,0.0395331345498562,525.376647949219,126.348945617676,31.9149112701416,2394.59375,171.658477783203,77.724479675293,-32.9168128967285,72.6891021728516,25.7647552490234,0.13060274720192,55.077522277832,0.212634071707726,2.60731220245361,0.193868309259415,635.636779785156,0.0881723538041115,-0.575050890445709,156.508972167969,0.280063062906265,-464.235870361328,0.787365913391113,-0.0505071617662907,6.0,-40.7741928100586,0.806131660938263,650.786254882812,2.39114236831665
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,175.176574707031,97.290512084961,0.0366856642067432,67.8840942382812,36.4573822021484,11.8501787185669,269.255737304688,15.5722856521606,19.0383434295654,-4.80690336227417,26.7313423156738,3.82783651351929,0.382344335317612,12.641655921936,0.0482085272669792,1.67788457870483,0.349404484033585,307.447021484375,0.249167785048485,-0.291249364614487,112.864402770996,0.893302917480469,-94.0791702270508,0.95179146528244,-0.0460689626634121,2.0,-14.8811645507812,0.650595486164093,210.154907226562,0.542309939861298
-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%29,420.922973632812,48.7515296936035,0.0226175561547279,155.022933959961,129.039581298828,12.0545959472656,771.295166015625,65.8910446166992,34.0294799804688,-16.4266624450684,42.8752861022949,6.42479991912842,0.251945078372955,23.4725189208984,0.123628735542297,4.85037422180176,0.454264730215073,467.084106445312,0.157146871089935,-0.657389342784882,242.11181640625,0.296523451805115,-350.372192382812,0.876371264457703,-0.0578276328742504,4.0,-30.8206920623779,0.54573529958725,290.863342285156,0.789760947227478
-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%2C1-2H3,752.975891113281,-111.199394226074,0.0294158402830362,299.869201660156,392.389434814453,24.4745903015137,1738.27136230469,145.474472045898,67.0950698852539,-51.4761390686035,86.3433990478516,20.3633689880371,0.148322567343712,31.3809337615967,0.174844741821289,2.15004563331604,0.566824913024902,686.546325683594,0.127829790115356,-1.18421971797943,471.610107421875,0.430147975683212,-985.295471191406,0.825155258178711,-0.074359692633152,3.0,-61.8688125610352,0.43317511677742,360.410705566406,0.904996454715729
-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%29,477.640441894531,110.104148864746,0.059546984732151,158.252456665039,102.074806213379,30.3822269439697,785.724487304688,136.757720947266,33.7207221984863,-17.6709613800049,65.0160446166992,15.5017032623291,0.233461573719978,14.2392768859863,0.26803532242775,8.51701068878174,0.392101883888245,373.465026855469,0.195346176624298,-0.603822648525238,200.059310913086,3.27441811561584,-308.084045410156,0.731964707374573,-0.0678797960281372,2.0,-34.6338157653809,0.607898116111755,310.163452148438,0.936141014099121
-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,81.9769134521484,121.728698730469,0.0344059467315674,61.7850723266602,25.7666072845459,10.1804218292236,116.164245605469,0.0,17.6543445587158,-1.50155568122864,15.2551078796387,3.01229858398438,0.157267838716507,8.74565601348877,0.0,2.24542117118835,0.294301688671112,295.891326904297,0.157976180315018,-0.11554016917944,87.0813140869141,3.38641929626465,-34.1873321533203,1.0,-0.0171505082398653,0.0,-5.0746865272522,0.705698311328888,208.810012817383,0.277050763368607
-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%2C1-2H3,1164.57849121094,438.988098144531,0.0480698943138123,476.894653320312,133.830307006836,37.566089630127,1491.392578125,57.2469291687012,46.6918601989746,-12.4783563613892,53.533504486084,29.3574848175049,0.161730065941811,35.9321403503418,0.0732536613941193,2.06343817710876,0.219133526086807,724.242004394531,0.154849767684937,-0.418194144964218,171.250427246094,4.11165952682495,-326.814086914062,0.926746308803558,-0.0204320382326841,6.0,-15.9674129486084,0.780866503715515,610.238525390625,1.49020457267761
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,108.96369934082,-251.000030517578,0.0321134552359581,49.7043724060059,166.381958007812,14.9279670715332,473.712158203125,110.652786254883,25.0,-27.7389888763428,74.6008453369141,6.9392786026001,0.25131094455719,3.0,0.238039314746857,13.900426864624,0.769979119300842,354.198089599609,0.15365169942379,-0.784656941890717,357.925445556641,7.10807609558105,-364.748443603516,0.761960685253143,-0.128369942307472,2.0,-59.6728782653809,0.230020895600319,106.925415039062,0.234405711293221
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,393.961944580078,183.123474121094,0.0369648188352585,153.472091674805,67.4079437255859,17.3726806640625,566.997741699219,82.5619125366211,34.546272277832,-10.7225790023804,40.1877098083496,8.16479015350342,0.268659442663193,25.1937255859375,0.175671592354774,8.14843845367432,0.305178970098495,387.416839599609,0.251579195261002,-0.36817792057991,143.427642822266,2.07289862632751,-173.035797119141,0.824328422546387,-0.0485448092222214,2.0,-22.8150291442871,0.694821000099182,326.551116943359,0.838254809379578
-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,,,,
-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%2C1H2,157.609436035156,-318.581817626953,0.0149213541299105,76.3413314819336,261.519561767578,8.67315673828125,697.526000976562,1.32084333896637,39.0407562255859,-38.3447074890137,74.6416320800781,5.04134225845337,0.13970097899437,9.9192419052124,0.0022723872680217,8.45933437347412,0.77404510974884,579.937194824219,0.191200703382492,-0.928875923156738,449.919921875,0.252546161413193,-539.916564941406,0.997727632522583,-0.113492585718632,0.0,-65.9684753417969,0.225954920053482,131.338104248047,0.271152257919312
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,206.969451904297,-110.094360351562,0.0325892977416515,79.6533660888672,130.071929931641,14.9245204925537,544.9453125,96.8894271850586,30.6511726379395,-17.4393768310547,53.0052757263184,6.83479976654053,0.229636758565903,11.8088283538818,0.211568489670753,7.62540006637573,0.620201408863068,361.068328857422,0.277622014284134,-0.738006711006165,284.026062011719,0.0,-337.975891113281,0.788431525230408,-0.0831534266471863,3.0,-38.0807571411133,0.37979856133461,173.931686401367,0.451940089464188
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,116.142311096191,193.425109863281,0.033381711691618,86.0932846069336,22.3863220214844,10.9946813583374,146.342102050781,47.8729705810547,18.0299301147461,-5.05775737762451,26.350887298584,3.62123489379883,0.673323392868042,11.8900699615479,0.145350441336632,32.2339935302734,0.206364348530769,281.489440917969,0.298523545265198,-0.0916916728019714,67.9686584472656,9.42571640014648,-30.1997909545898,0.854649543762207,-0.0466240383684635,1.0,-15.3562068939209,0.793635666370392,261.393768310547,0.352627694606781
-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,442.640197753906,47.6238708496094,0.0469047911465168,144.559997558594,120.061622619629,24.128475189209,810.266784667969,138.594009399414,43.660514831543,-18.8491134643555,60.7703971862793,12.4120225906372,0.238341644406319,17.3814830780029,0.269421190023422,2.7625937461853,0.453710556030273,375.819854736328,0.134508371353149,-0.71465140581131,233.395004272461,3.2195999622345,-367.626586914062,0.730578780174255,-0.0712304338812828,3.0,-36.6419219970703,0.546289443969727,281.018859863281,0.86047488451004
-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%2C1H3,628.578002929688,54.1444969177246,0.0293694324791431,219.277160644531,184.856674194336,18.6705951690674,1158.48657226562,58.5672721862793,49.8462753295898,-24.9169502258301,57.8657417297363,11.8691816329956,0.186596125364304,28.4317264556885,0.0921281576156616,1.43479239940643,0.457414507865906,577.14794921875,0.155044466257095,-0.833562791347504,290.785369873047,0.258424788713455,-529.908569335938,0.907871842384338,-0.0616551972925663,4.0,-39.1951446533203,0.542585492134094,344.929870605469,0.988772928714752
-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%2C1-2H3,1160.77404785156,237.903793334961,0.0473265051841736,296.880462646484,139.68928527832,31.27024269104,1706.94567871094,114.207443237305,57.3654823303223,-23.7646579742432,67.2372817993164,20.661319732666,0.137586772441864,30.506519317627,0.172849297523499,1.66136562824249,0.31997013092041,546.526794433594,0.114425502717495,-0.826613128185272,211.415222167969,0.0215911660343409,-546.171630859375,0.827150702476501,-0.054434958845377,6.0,-35.967041015625,0.68002986907959,449.319030761719,1.75679409503937
-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%2C1-3H3,606.05419921875,153.167587280273,0.0374528355896473,204.378036499023,117.48193359375,21.2480068206787,954.430297851562,55.056884765625,48.8646545410156,-16.8445472717285,50.9390754699707,12.0545682907104,0.229582443833351,25.7773475646973,0.0970461145043373,2.88990545272827,0.36500945687294,512.270141601562,0.125223264098167,-0.614065706729889,207.079727172852,1.77015471458435,-348.376068115234,0.902953863143921,-0.052335012704134,4.0,-29.691068649292,0.634990572929382,360.247314453125,1.0682624578476
-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%29,181.723449707031,-167.827011108398,0.0484006106853485,51.8451042175293,121.774795532227,20.1674308776855,608.559020996094,128.25944519043,22.9043788909912,-21.780834197998,72.4401092529297,8.4033088684082,0.223513722419739,6.15762090682983,0.307814866304398,8.3768892288208,0.701387345790863,288.417785644531,0.213192000985146,-1.02437949180603,292.252105712891,1.96444809436798,-426.835571289062,0.692185163497925,-0.125451251864433,4.0,-52.2726821899414,0.298612684011459,124.425102233887,0.436125218868256
-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%2C3-4H2,260.063049316406,-21.5709934234619,0.0270997863262892,97.1691360473633,106.913948059082,12.2424793243408,546.207092285156,87.8145523071289,33.3183441162109,-16.0130062103271,47.6886520385742,5.53060817718506,0.230439200997353,16.1816558837891,0.194385096430779,7.92767715454102,0.523874640464783,363.941009521484,0.273214757442474,-0.633404552936554,236.663269042969,0.0,-286.14404296875,0.80561488866806,-0.0784631669521332,3.0,-35.4461708068848,0.476125359535217,215.09228515625,0.575672030448914
-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%2C1-6H3,676.793518066406,209.773406982422,0.0330191776156425,323.122833251953,175.060363769531,23.305627822876,1043.46435546875,93.7609558105469,57.234203338623,-18.5034141540527,49.5210762023926,16.4495983123779,0.243584915995598,30.6097965240479,0.132839575409889,6.18088674545288,0.351397573947906,612.059997558594,0.147323623299599,-0.51949554681778,248.02375793457,3.19065928459167,-366.670837402344,0.867160439491272,-0.0371417887508869,0.0,-26.2154502868652,0.648602426052094,457.797180175781,0.9588742852211
-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%29,1111.58166503906,4.53565788269043,0.034732460975647,379.764434814453,375.821838378906,30.1910076141357,2211.62329101562,83.0858383178711,64.6894836425781,-49.0031509399414,86.565414428711,26.243371963501,0.140498638153076,25.6525192260742,0.0955839529633522,2.20468425750732,0.497391045093536,786.158813476562,0.0862621292471886,-1.26551425457001,432.3544921875,0.721335530281067,-1100.04162597656,0.904416024684906,-0.0648544728755951,4.0,-56.3744049072266,0.502608954906464,436.890167236328,1.2787903547287
-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%2C1H3,678.65185546875,218.552200317383,0.0403564758598804,235.329956054688,107.385360717773,23.6254463195801,988.333068847656,38.8232688903809,47.1046524047852,-15.1682319641113,49.5354919433594,13.8307828903198,0.226943075656891,25.7773475646973,0.0663170740008354,2.32024598121643,0.313336908817291,546.595642089844,0.125015407800674,-0.528990864753723,183.433364868164,0.71075838804245,-309.681243896484,0.933682918548584,-0.0442589819431305,4.0,-25.9100475311279,0.686663091182709,401.985565185547,1.15925848484039
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,190.519912719727,38.2040328979492,0.0245335176587105,98.215232849121,81.9970779418945,10.4148273468018,349.579528808594,47.6980743408203,29.2503089904785,-10.4899187088013,35.1252326965332,4.42124223709106,0.435182571411133,14.6316909790039,0.112359188497066,15.0581092834473,0.455002635717392,376.816131591797,0.26457804441452,-0.374686181545258,193.155090332031,3.46498107910156,-159.059600830078,0.887640833854675,-0.058208666741848,0.0,-24.7104053497314,0.544997334480286,231.359115600586,0.448795139789581
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,531.061279296875,206.624313354492,0.0315764285624027,194.392959594727,85.1474227905273,16.6949577331543,763.675109863281,70.2220306396484,33.6631011962891,-12.1389837265015,39.6543312072754,8.8268871307373,0.216043516993523,21.0528984069824,0.132816225290298,1.17516076564789,0.304597944021225,458.493743896484,0.203545659780502,-0.439960151910782,161.04573059082,0.422481626272202,-232.613876342773,0.867183804512024,-0.0434247963130474,4.0,-22.9593753814697,0.695402085781097,367.670043945312,1.00443613529205
-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%29,152.772430419922,-74.7774505615234,0.0454214289784431,78.203254699707,110.704132080078,19.7417316436768,369.036285400391,100.855773925781,22.3223781585693,-17.4169082641602,59.8142471313477,8.58044338226318,0.420676082372665,6.51962089538574,0.232047185301781,11.7647304534912,0.586023330688477,333.778991699219,0.256668001413345,-0.497576087713242,254.706115722656,2.92418122291565,-216.263870239258,0.767952799797058,-0.0921981260180473,1.0,-40.0725135803223,0.413976699113846,179.928665161133,0.351496070623398
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,165.208450317383,179.631057739258,0.0278198234736919,103.110595703125,36.0907859802246,10.3794937133789,223.034729003906,2.82743334770203,20.7483081817627,-5.23193836212158,24.4024906158447,3.87255811691284,0.584441304206848,17.2716903686523,0.00757827935740352,1.65246880054474,0.259270310401917,370.269592285156,0.10148011893034,-0.154989928007126,96.7329788208008,0.0574454292654991,-57.8262825012207,0.992421746253967,-0.0375853888690472,0.0,-14.0229969024658,0.740729689598083,276.364044189453,0.442802906036377
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,247.213775634766,-15.7486400604248,0.0345264449715614,85.767951965332,92.4157409667969,14.5742378234863,513.588806152344,101.539909362793,26.4271373748779,-14.4606580734253,48.8316116333008,6.15204954147339,0.273010402917862,13.1328630447388,0.240548580884933,1.72605586051941,0.51865428686142,320.578186035156,0.236988395452499,-0.631043910980225,218.933364868164,0.491895735263824,-266.375061035156,0.759451448917389,-0.0811558961868286,2.0,-34.2573738098145,0.481345683336258,203.184722900391,0.585650742053986
-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%29,601.948486328125,313.896697998047,0.0450155101716518,234.545822143555,63.2502250671387,24.5652751922607,764.276550292969,110.279998779297,34.6278953552246,-12.4858207702637,47.4453620910645,13.4054412841797,0.240300014615059,21.5501041412354,0.202086493372917,1.30710315704346,0.212394446134567,435.426940917969,0.202323764562607,-0.297463864088058,115.905120849609,2.06155037879944,-162.328094482422,0.797913491725922,-0.0419274233281612,2.0,-22.8800849914551,0.787605583667755,429.801818847656,1.10306179523468
-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%2C1-2H3,446.093505859375,116.108985900879,0.0322887003421783,230.703598022461,158.287414550781,20.1381855010986,752.161499023438,28.210054397583,41.3974800109863,-9.81370830535889,35.8730621337891,12.5600137710571,0.231572359800339,21.522518157959,0.0452307835221291,5.48037672042847,0.406917929649353,595.481384277344,0.17748561501503,-0.490736246109009,253.791229248047,0.435371309518814,-306.067993164062,0.95476919412613,-0.0252286233007908,2.0,-15.7348766326904,0.593082070350647,369.900207519531,0.715247094631195
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,201.038314819336,191.502944946289,0.0423152893781662,96.5262603759766,28.7460403442383,14.9770002365112,260.908599853516,15.5214309692383,25.6083087921143,-3.14910531044006,23.8743305206299,5.30093383789062,0.443858057260513,13.5516910552979,0.0438534989953041,6.88931226730347,0.229468435049057,338.416839599609,0.160715565085411,-0.169154614210129,81.2176666259766,3.74023604393005,-59.8702926635742,0.956146478652954,-0.0251380819827318,1.0,-8.89732933044434,0.770531535148621,272.720611572266,0.56800389289856
-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%2C1-8H3,1659.53552246094,596.379028320312,0.0487253963947296,888.682495117188,251.791580200195,52.0353050231934,2129.73388671875,160.267181396484,84.169303894043,-34.7852821350098,84.6079330444336,55.5700531005859,0.158144548535347,48.7886924743652,0.150072768330574,9.83174514770508,0.220777988433838,907.662658691406,0.144716680049896,-0.440289586782455,235.775405883789,11.6782360076904,-470.198394775391,0.849927246570587,-0.0305007211863995,2.0,-32.5726280212402,0.779222011566162,832.154418945312,1.55397439002991
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,171.714263916016,-51.6117630004883,0.0483357645571232,58.0975074768066,77.0728378295898,17.7708950042725,399.512451171875,71.5217437744141,22.059965133667,-13.8810434341431,55.526496887207,6.53356218338013,0.3162781894207,13.262035369873,0.194534838199615,11.7994890213013,0.5701904296875,296.133453369141,0.262807488441467,-0.619597315788269,209.633483886719,0.369884043931961,-227.79817199707,0.805465161800385,-0.102692969143391,4.0,-37.7556037902832,0.4298095703125,158.021713256836,0.467052459716797
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,292.392181396484,-1.9349592924118,0.0358880311250687,108.623847961426,109.527603149414,16.7621116638184,587.217102050781,104.094184875488,24.8467578887939,-19.6689357757568,58.8737144470215,7.82902669906616,0.274989813566208,10.2732419967651,0.222867846488953,2.38857626914978,0.502071380615234,362.972686767578,0.234850436449051,-0.631226360797882,234.500915527344,0.753344416618347,-294.824920654297,0.777132153511047,-0.0901618376374245,2.0,-42.1116065979004,0.497928619384766,232.565948486328,0.626017868518829
-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%2C1-2H3,768.54052734375,346.274688720703,0.0251968707889318,322.695709228516,98.0775756835938,16.3444633483887,1002.12469482422,36.2535934448242,54.3294105529785,-13.4556007385254,37.087818145752,10.6021699905396,0.192325428128242,34.9685897827148,0.0558890849351883,0.684651255607605,0.233088880777359,612.416809082031,0.108553983271122,-0.360096782445908,151.197860717773,0.204832583665848,-233.584121704102,0.944110929965973,-0.0319782681763172,2.0,-20.7433547973633,0.766911089420319,497.472534179688,1.18479359149933
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,136.82389831543,-23.7630157470703,0.0726942121982574,45.3631858825684,52.8087043762207,22.7768363952637,296.104888916016,152.741271972656,13.5111722946167,-11.5137071609497,59.523811340332,7.13652801513672,0.363418102264404,5.69282817840576,0.487486749887466,12.8647203445435,0.537920832633972,160.582672119141,0.232274770736694,-0.508358836174011,168.543472290039,9.5008897781372,-159.280990600586,0.512513279914856,-0.117281094193459,2.0,-36.7469749450684,0.462079167366028,144.780456542969,0.436685115098953
-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%2C1-4H3,365.953430175781,286.935607910156,0.0291043408215046,208.792129516602,60.0234031677246,15.0898504257202,471.157470703125,19.096155166626,38.5442733764648,-4.70777130126953,24.1698989868164,7.8236985206604,0.380395710468292,22.9137268066406,0.0368314422667027,4.13829708099365,0.22328844666481,499.378082275391,0.0838930830359459,-0.202910795807838,115.769309997559,0.538218200206757,-105.20401763916,0.963168561458588,-0.0175130181014538,1.0,-9.08004856109619,0.776711523532867,402.704925537109,0.705827653408051
-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%2C1H3,513.633850097656,-23.6799831390381,0.0369955152273178,163.675567626953,177.507247924805,21.6093978881836,1070.67321777344,73.1771850585938,37.7413101196289,-27.532299041748,68.744987487793,12.6222343444824,0.170876055955887,21.1786918640137,0.125280112028122,1.98288989067078,0.520270168781281,510.931396484375,0.227331206202507,-0.9536572098732,303.894287109375,0.0,-557.039367675781,0.8747199177742,-0.0806966200470924,4.0,-47.1355857849121,0.479729801416397,280.214294433594,0.879346549510956
-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%2C1H3,765.077697753906,196.516418457031,0.0374058932065964,235.512573242188,118.574974060059,22.258472442627,1150.27612304688,38.662296295166,49.6666526794434,-16.8515396118164,50.5778846740723,13.2449617385864,0.176680400967598,29.6093463897705,0.0649729073047638,0.724558651447296,0.334874749183655,556.390258789062,0.109845764935017,-0.647335112094879,199.26806640625,0.0,-385.198394775391,0.935027062892914,-0.0475914478302002,5.0,-28.3194122314453,0.665125250816345,395.784484863281,1.28573131561279
-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%2C1-2H3,525.327453613281,39.6584587097168,0.0322092063724995,191.629104614258,167.851211547852,19.3115692138672,985.470703125,58.405143737793,47.3546867370605,-20.154411315918,52.9265289306641,11.5785751342773,0.225677773356438,21.2053127288818,0.0974122434854507,3.30992913246155,0.466927409172058,541.16162109375,0.1844652146101,-0.767459630966187,279.954162597656,0.0,-460.143280029297,0.90258777141571,-0.0560654141008854,3.0,-33.6149597167969,0.533072590827942,319.612609863281,0.87617838382721
-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%2C1-3H3,495.925750732422,200.698654174805,0.0306766927242279,176.171569824219,75.4894256591797,15.3892164230347,708.4296875,43.6011428833008,42.8598594665527,-12.7164649963379,40.7380752563477,7.72012710571289,0.260415077209473,27.1381397247314,0.0869140326976776,3.54500365257263,0.299964755773544,458.057098388672,0.162676706910133,-0.423603028059006,150.479797363281,0.0,-212.503952026367,0.9130859375,-0.0505301393568516,3.0,-25.3488616943359,0.700035214424133,351.178436279297,0.98857295513153
-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%2C1-2H3,275.400177001953,-32.9417762756348,0.0184658691287041,124.171432495117,141.139175415039,9.5114574432373,588.433166503906,72.3009872436523,37.2787246704102,-20.4616603851318,49.2364234924316,4.89919137954712,0.244082674384117,16.7612762451172,0.140367612242699,8.56387519836426,0.531977117061615,442.782135009766,0.193198636174202,-0.607733011245728,274.012451171875,0.145820081233978,-313.032989501953,0.85963237285614,-0.0771234109997749,3.0,-39.724967956543,0.468022853136063,241.070663452148,0.534671306610107
-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,113.549827575684,-278.6953125,0.0126268286257982,47.0025787353516,179.698013305664,6.01202249526978,547.668090820312,0.0,36.1939659118652,-25.4007682800293,59.3603172302246,2.86250948905945,0.143333062529564,8.40603542327881,0.0,9.07792949676514,0.792666733264923,476.130859375,0.199757322669029,-0.911762535572052,377.4130859375,0.0,-434.118286132812,1.0,-0.11204544454813,0.0,-53.3482933044434,0.207333296537399,98.7177734375,0.238484501838684
-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%29,412.59228515625,142.511779785156,0.040997963398695,202.246109008789,121.196754455566,23.3163757324219,659.839782714844,29.4756240844727,46.1138954162598,-11.1115827560425,42.8542442321777,13.260498046875,0.258827358484268,24.8361053466797,0.0518279746174812,7.6290979385376,0.374708384275436,539.244750976562,0.142039716243744,-0.43474355340004,213.104293823242,1.81012058258057,-247.247512817383,0.9481720328331,-0.0343540832400322,1.0,-19.5378665924072,0.625291585922241,355.616088867188,0.725474774837494
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,182.764755249023,-49.3255577087402,0.0648527890443802,55.1905174255371,72.8398590087891,23.2051906585693,423.975738525391,59.7295303344727,17.7207584381104,-12.5560836791992,58.2963485717773,8.30312728881836,0.23834852874279,11.1192417144775,0.166929304599762,7.2235221862793,0.568926393985748,298.083801269531,0.159442588686943,-0.674125194549561,203.569442749023,5.27668619155884,-241.210983276367,0.833070695400238,-0.098071128129959,4.0,-35.0911560058594,0.431073606014252,154.243881225586,0.510782420635223
-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,,,,
-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%2C1-2H3,693.496826171875,263.584136962891,0.0388715602457523,241.052749633789,89.5068588256836,22.3489379882812,951.003601074219,133.225158691406,38.5234794616699,-18.5774307250977,54.6607093811035,12.8493680953979,0.188477098941803,25.6525192260742,0.231718853116035,1.21844840049744,0.270773738622665,441.717987060547,0.188497796654701,-0.447882205247879,155.679504394531,2.50754451751709,-257.506805419922,0.768281161785126,-0.0561999455094337,5.0,-32.3117713928223,0.729226291179657,419.263641357422,1.2062007188797
-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%29,501.440582275391,151.006576538086,0.0569386817514896,138.885757446289,69.8881607055664,26.016300201416,753.7685546875,134.715423583984,28.6815166473389,-16.9994602203369,63.2209320068359,11.8873119354248,0.190349236130714,15.7584838867188,0.294835090637207,3.21237993240356,0.334755212068558,322.202423095703,0.114171490073204,-0.552239239215851,152.955642700195,2.75049519538879,-252.32795715332,0.705164909362793,-0.0814252123236656,6.0,-37.2046318054199,0.66524475812912,303.962219238281,1.09744143486023
-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%2C1-9H3,271.335906982422,182.869781494141,0.0563831962645054,80.729621887207,22.091178894043,18.0796566009521,345.585357666016,57.22607421875,21.2015151977539,-5.01171636581421,33.7091903686523,5.79736518859863,0.257808536291122,13.7784843444824,0.178465157747269,9.53691864013672,0.214851260185242,263.430755615234,0.175761759281158,-0.231554225087166,68.8935241699219,3.79489302635193,-74.2494430541992,0.821534812450409,-0.048742238432169,4.0,-15.6295318603516,0.785148739814758,251.763305664062,0.846187829971313
-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%2C1-4H3,733.756225585938,139.951385498047,0.0271686781197786,272.997894287109,178.91618347168,18.2640228271484,1214.64233398438,91.3869171142578,57.5622406005859,-21.9815368652344,50.9626960754395,12.277907371521,0.171502381563187,30.5937614440918,0.13594277203083,2.45186495780945,0.395907521247864,580.858642578125,0.147920623421669,-0.715342819690704,266.147064208984,0.027911426499486,-480.886016845703,0.864057242870331,-0.0486409664154053,3.0,-32.698673248291,0.604092478752136,406.098480224609,1.09150040149689
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,19.4246025085449,-177.456848144531,0.0306878555566072,15.3747186660767,65.9949340820312,8.75382328033447,102.80339050293,20.6932125091553,8.96679306030273,-7.92803478240967,36.5467529296875,2.49706029891968,0.333333343267441,2.35320711135864,0.0725431963801384,22.7199974060059,0.811050951480865,264.560455322266,0.712559044361115,-0.292296975851059,231.355255126953,14.745135307312,-83.3787841796875,0.927456796169281,-0.0974323302507401,0.0,-27.7929286956787,0.188949048519135,53.8984069824219,0.0680958852171898
-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%2C3H2,213.746017456055,-247.365432739258,0.0155992656946182,127.142852783203,286.173278808594,10.0287160873413,694.845764160156,8.08230304718018,39.5343437194824,-35.2301445007324,64.8277969360352,6.44742822647095,0.142608597874641,11.2656564712524,0.0125716989859939,7.17306900024414,0.692383527755737,634.814392089844,0.212239563465118,-0.748331427574158,445.131042480469,1.7153844833374,-481.099761962891,0.987428307533264,-0.0852377712726593,0.0,-54.7990760803223,0.307616472244263,197.765609741211,0.332473367452621
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,175.99235534668,-58.0652046203613,0.0270516201853752,73.5502853393555,97.5699310302734,11.1903562545776,409.459320068359,97.0026626586914,30.4027576446533,-11.1064167022705,38.0390586853027,4.62907886505127,0.275543302297592,14.7172422409058,0.234494686126709,14.0307235717773,0.570183575153351,316.664123535156,0.261026412248611,-0.56438410282135,235.865997314453,1.77312862873077,-233.46696472168,0.765505313873291,-0.0649041756987572,3.0,-26.8487033843994,0.429816454648972,177.800796508789,0.425444722175598
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,8.23350143432617,-185.497497558594,0.010512113571167,6.13201093673706,50.132137298584,2.49348020553589,75.5463333129883,0.56607574224472,10.7067928314209,-5.28481149673462,24.7733993530273,0.591455161571503,0.406662255525589,4.09320688247681,0.00238648476079106,26.8186893463135,0.891013860702515,236.634582519531,0.706184029579163,-0.283780157566071,211.349075317383,0.399753630161285,-67.3128356933594,0.997613489627838,-0.093928575515747,0.0,-22.2799205780029,0.108986109495163,25.8515777587891,0.0347111262381077
-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%29,505.418731689453,206.746017456055,0.0350060872733593,170.356842041016,69.1718826293945,17.1325626373291,710.639526367188,38.1998023986816,32.4286880493164,-9.75389575958252,37.0621948242188,8.3849630355835,0.18077327311039,22.5313129425049,0.0780516937375069,2.13500928878784,0.288783252239227,451.216918945312,0.120288386940956,-0.419317096471786,141.335342407227,0.0,-205.220794677734,0.921948313713074,-0.0407211966812611,5.0,-19.9296340942383,0.711216747760773,348.081359863281,1.03269612789154
-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%2C1-2H3,456.904174804688,52.5612754821777,0.0314951129257679,179.2939453125,149.170135498047,18.0504131317139,837.042297363281,38.8166923522949,46.3058967590332,-19.2859592437744,51.701358795166,10.3450136184692,0.238722547888756,21.490104675293,0.0677289888262749,4.71139335632324,0.454144448041916,534.301147460938,0.190260201692581,-0.663280844688416,260.278289794922,0.0,-380.138092041016,0.932271003723145,-0.0587155781686306,0.0,-33.6509475708008,0.545855581760406,312.839569091797,0.797225534915924
-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%2C1H2,191.593078613281,-200.738327026367,0.0158808398991823,76.3630142211914,177.505813598633,8.00162410736084,636.951171875,32.5228652954102,40.3363456726074,-27.7049617767334,62.9877166748047,4.03165006637573,0.291356205940247,13.1816558837891,0.0645481944084167,9.47573852539062,0.69920289516449,471.331115722656,0.181461408734322,-0.883903086185455,352.296142578125,0.0,-445.358093261719,0.935451805591583,-0.109131008386612,1.0,-54.9860916137695,0.30079710483551,151.557830810547,0.380255162715912
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,137.693298339844,48.3272514343262,0.0229399353265762,94.9779663085938,75.0504608154297,9.45916843414307,246.496917724609,0.0,20.7483081817627,-5.5105128288269,22.8230075836182,3.90044093132019,0.584441304206848,17.2716903686523,0.0,0.0,0.441399484872818,412.345031738281,0.10148011893034,-0.26386547088623,182.008895874023,0.24893020093441,-108.803611755371,1.0,-0.0324093624949455,0.0,-13.3638401031494,0.55860048532486,230.336135864258,0.333927392959595
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,291.591766357422,266.445465087891,0.0259666759520769,161.320861816406,41.3652954101562,11.6903743743896,366.360626220703,29.7277126312256,31.977481842041,-4.71101474761963,22.1544876098633,5.26308584213257,0.328635334968567,23.8025188446045,0.066031239926815,7.44989252090454,0.204085454344749,420.479064941406,0.320891827344894,-0.166076749563217,91.8806533813477,1.14035248756409,-74.7688751220703,0.933968782424927,-0.0232429038733244,2.0,-10.4641132354736,0.79591453075409,358.326141357422,0.647684097290039
-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%29,1137.75219726562,401.792663574219,0.0421967357397079,372.486358642578,97.1405487060547,28.9171409606934,1434.46606445312,91.5815048217773,55.7582054138184,-18.6519088745117,56.1345520019531,19.816722869873,0.166146785020828,37.3157958984375,0.13363841176033,1.38164818286896,0.206846207380295,593.711791992188,0.113800436258316,-0.43297353386879,141.75032043457,1.94690537452698,-296.7138671875,0.866361618041992,-0.0397164411842823,2.0,-27.2174110412598,0.793153762817383,543.54296875,1.66024112701416
-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%2C1-3H3,798.216125488281,277.489685058594,0.0305338483303785,333.002380371094,141.796340942383,21.0395431518555,1138.10595703125,70.2004013061523,55.8426170349121,-25.7176818847656,58.3625869750977,14.4974317550659,0.177692741155624,34.2953834533691,0.10187903791666,5.54629421234131,0.298645168542862,618.856018066406,0.101528771221638,-0.493268549442291,205.783355712891,1.50387620925903,-339.889862060547,0.898120939731598,-0.0541654415428638,2.0,-37.3230438232422,0.70135486125946,483.273040771484,1.15841925144196
-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%2C2-4H3,895.626281738281,207.196533203125,0.0387486331164837,395.946075439453,231.785308837891,30.7003479003906,1419.92236328125,60.621711730957,56.8846168518066,-24.6770668029785,61.8466606140137,24.3237323760986,0.18944451212883,38.5493812561035,0.0765140652656555,0.582677781581879,0.369242817163467,731.673278808594,0.170791789889336,-0.661743581295013,292.549224853516,5.23680830001831,-524.296142578125,0.923485934734344,-0.0393115095794201,3.0,-31.1463108062744,0.630757212638855,499.745788574219,1.13042020797729
-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%2C1-3H3,724.233032226562,223.331146240234,0.0302233509719372,249.938262939453,115.019958496094,18.2584609985352,1057.52038574219,87.5679244995117,48.0286865234375,-18.2291202545166,48.4332427978516,11.0302600860596,0.176204532384872,32.8733139038086,0.14495176076889,0.0602172613143921,0.315159231424332,516.5498046875,0.180602863430977,-0.55169266462326,190.393280029297,1.56192195415497,-333.287322998047,0.85504823923111,-0.049948513507843,3.0,-30.1747817993164,0.684840738773346,413.724426269531,1.19882774353027
-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%2C1-2H3,900.921447753906,93.6270141601562,0.0330924987792969,324.921905517578,253.70231628418,25.1725902557373,1604.36999511719,107.062866210938,49.6386871337891,-36.8000831604004,73.5508728027344,19.1481227874756,0.180640920996666,27.8533115386963,0.140747457742691,3.39019131660461,0.438457816839218,653.610656738281,0.149669989943504,-0.924770653247833,333.523254394531,0.0564830303192139,-703.448608398438,0.859252512454987,-0.0635992735624313,3.0,-48.3782844543457,0.561542153358459,427.150268554688,1.18437325954437
-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%2C1-3H3,516.045593261719,267.241516113281,0.031107634305954,296.768951416016,123.517585754395,20.1669273376465,730.827819824219,7.39256000518799,48.3558616638184,-8.10006523132324,32.6613388061523,13.0741205215454,0.270503222942352,28.1041393280029,0.0114030791446567,1.47389078140259,0.293888986110687,640.902526855469,0.0564989633858204,-0.331303209066391,190.526794433594,1.04614353179932,-214.782257080078,0.98859691619873,-0.0192727204412222,2.0,-12.4944105148315,0.706111013889313,457.768310546875,0.796004116535187
-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%2C1-5H3,1262.85729980469,384.767791748047,0.0319476649165154,470.743927001953,164.158111572266,25.4561347961426,1703.24169921875,44.1850509643555,75.2233734130859,-15.8430452346802,45.3392906188965,20.2836360931396,0.145988583564758,41.0926246643066,0.055452611297369,0.399128586053848,0.258556604385376,752.622375488281,0.137307420372963,-0.552686095237732,206.019805908203,0.0,-440.384399414062,0.944547414779663,-0.0249535273760557,4.0,-19.8831558227539,0.741443395614624,590.78759765625,1.58489656448364
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,445.895629882812,247.047058105469,0.0328351818025112,179.584930419922,58.9316825866699,16.0361003875732,592.218505859375,38.6369094848633,39.4378967285156,-8.47740173339844,33.3942489624023,7.83173656463623,0.256897121667862,30.7661056518555,0.0791121274232864,4.55063819885254,0.247075796127319,449.744720458984,0.245280534029007,-0.299607634544373,120.667282104492,0.27024182677269,-146.322860717773,0.920887887477875,-0.0355421863496304,2.0,-17.3581504821777,0.752924203872681,367.714324951172,0.913006544113159
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,,13.0711717605591,,,,,7.24682807922363,,,,,,,,,,,,1.0,,,,
-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,148.415222167969,-269.521575927734,0.0166029501706362,52.4169578552246,183.260604858398,8.06017303466797,667.305725097656,26.3224067687988,36.995964050293,-28.4757919311523,66.7167434692383,3.91294288635254,0.266569197177887,10.3220348358154,0.0542208701372147,4.90416574478149,0.777590394020081,459.143920898438,0.166993767023087,-1.06884968280792,377.493957519531,1.32343566417694,-518.890502929688,0.945779144763947,-0.120825208723545,1.0,-58.6565704345703,0.222409620881081,107.972381591797,0.305716812610626
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,172.189987182617,193.006744384766,0.0238155741244555,111.202819824219,36.9206695556641,9.16585540771484,229.359130859375,47.5312232971191,25.9771022796631,-6.18405055999756,25.2338275909424,3.52764582633972,0.49388512969017,16.2628974914551,0.123500026762486,23.4749660491943,0.249256014823914,337.3369140625,0.261582762002945,-0.148542150855064,95.9307022094727,0.641661167144775,-57.1691436767578,0.876499950885773,-0.0417492911219597,1.0,-16.0679721832275,0.750743985176086,288.937438964844,0.447399944067001
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,207.753082275391,168.160537719727,0.0499685890972614,92.6101837158203,33.0093154907227,17.7102870941162,281.803100585938,42.9733390808105,20.2231369018555,-5.60082387924194,33.5126991271973,6.27702903747559,0.438508450984955,11.0948629379272,0.121246881783009,9.4161205291748,0.26277220249176,311.455078125,0.156082570552826,-0.208928018808365,93.1339340209961,3.55645203590393,-74.0500259399414,0.878753125667572,-0.0445856265723705,1.0,-15.8024129867554,0.73722779750824,261.294464111328,0.586163759231567
-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%29,530.8154296875,177.020904541016,0.0372199937701225,147.969177246094,66.0713272094727,17.2196483612061,767.835571289062,80.6367492675781,39.8202743530273,-12.3670330047607,43.9507904052734,7.96658611297607,0.209964796900749,35.5477256774902,0.174295037984848,4.04218196868896,0.308686077594757,382.008361816406,0.224417462944984,-0.512315213680267,142.812103271484,0.296706736087799,-237.020141601562,0.825704991817474,-0.0577789358794689,5.0,-26.731143951416,0.691313922405243,319.8330078125,1.14734899997711
-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%29,2560.599609375,339.218780517578,0.0394563786685467,856.318420410156,466.212280273438,45.3753623962402,3954.68725585938,106.327903747559,111.224098205566,-65.5591354370117,102.38264465332,52.1822700500488,0.0869698524475098,65.89990234375,0.0924579799175262,0.414958745241165,0.352515280246735,1043.68542480469,0.0857325345277786,-1.21223616600037,405.397277832031,0.0517126470804214,-1394.08776855469,0.907542049884796,-0.0495709776878357,9.0,-57.0072860717773,0.647484719753265,744.616088867188,2.22658252716064
-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%29,353.209869384766,86.4324722290039,0.0507433712482452,82.7815780639648,51.1501579284668,18.5703907012939,571.455749511719,182.825637817383,24.7395153045654,-15.4087352752686,60.6745758056641,6.79614782333374,0.218828082084656,21.8544845581055,0.499568819999695,5.63370561599731,0.381912171840668,183.141220092773,0.176452904939651,-0.596354305744171,139.767196655273,0.527174532413483,-218.245910644531,0.500431180000305,-0.115049168467522,5.0,-42.1041831970215,0.618087828159332,226.199661254883,0.965141654014587
-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,,,,
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,193.370849609375,114.222549438477,0.0590065494179726,78.2829437255859,39.1419410705566,20.2199592590332,290.057434082031,83.1758880615234,22.4095516204834,-6.52029275894165,39.2476921081543,6.92883729934692,0.423157691955566,8.97244930267334,0.242726609110832,14.2684440612793,0.333335995674133,259.497253417969,0.257407873868942,-0.282153964042664,114.225296020508,8.78074836730957,-96.6865921020508,0.757273375988007,-0.0555273480713367,1.0,-19.0277309417725,0.666664004325867,228.447845458984,0.564301192760468
-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%2C1-5H3,1029.80883789062,408.7900390625,0.0332774072885513,434.960723876953,128.190704345703,24.9725036621094,1333.31201171875,48.3729820251465,64.0433731079102,-11.9552574157715,40.9036254882812,18.7402191162109,0.18924942612648,46.012622833252,0.0644599944353104,0.0,0.227630972862244,702.061157226562,0.200254559516907,-0.404436677694321,170.822052001953,3.17405891418457,-303.503112792969,0.935540020465851,-0.0212292056530714,3.0,-15.9311218261719,0.772369027137756,579.612121582031,1.37228417396545
-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%2C1-2H3,206.301712036133,269.230316162109,0.0280525255948305,108.091606140137,14.0131425857544,9.80253124237061,233.046951293945,15.698145866394,27.8490676879883,-2.25055885314941,16.2430973052979,3.4253466129303,0.487777382135391,20.110933303833,0.0449243783950806,7.65720081329346,0.114763289690018,333.736755371094,0.178148671984673,-0.0765385329723358,40.1022987365723,2.77841448783875,-26.7452354431152,0.95507562160492,-0.0184313785284758,1.0,-6.44056701660156,0.88523668050766,309.332611083984,0.590386688709259
-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%2C2-6H3,60.2987480163574,-144.245056152344,0.0529550202190876,19.9919605255127,61.0573043823242,15.0758457183838,244.456726074219,126.479614257812,10.8175859451294,-11.5431566238403,55.6220359802246,4.29196548461914,0.382776528596878,3.98441410064697,0.444268971681595,13.026743888855,0.75333571434021,158.2119140625,0.354477733373642,-0.646868526935577,214.468292236328,8.27170276641846,-184.157989501953,0.555730998516083,-0.14242148399353,2.0,-40.5461883544922,0.246664300560951,70.2232360839844,0.211803808808327
-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%29,560.474060058594,-128.821365356445,0.0428955554962158,137.862197875977,214.310089111328,25.4559841156006,1431.74450683594,150.983673095703,46.019100189209,-35.9224052429199,85.9883728027344,15.1066255569458,0.145358383655548,24.424898147583,0.254420667886734,5.74168300628662,0.608537614345551,442.457397460938,0.125199198722839,-1.46816670894623,361.131225585938,0.0,-871.270385742188,0.745579361915588,-0.102002359926701,6.0,-60.5323905944824,0.391462385654449,232.309844970703,0.944447755813599
-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%2C1-4H3,868.516235351562,318.294616699219,0.0363314710557461,332.312347412109,118.581809997559,24.3960933685303,1178.43615722656,113.514175415039,57.2810325622559,-16.5517044067383,49.0454406738281,16.381649017334,0.181520789861679,43.5449676513672,0.169049084186554,1.88686966896057,0.262992560863495,557.972351074219,0.13701120018959,-0.461543053388596,176.595962524414,2.47470498085022,-309.919921875,0.830950915813446,-0.0367086231708527,5.0,-24.6493453979492,0.737007439136505,494.890563964844,1.29342317581177
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,30.6591644287109,-65.9180068969727,0.0363927260041237,31.9115390777588,50.8782730102539,10.4713592529297,79.5407104492188,0.0,9.21358585357666,-5.20389080047607,28.557243347168,3.01294708251953,0.398324877023697,3.0264139175415,0.0,28.8183193206787,0.614547491073608,287.732177734375,0.589040040969849,-0.169885560870171,176.825103759766,23.1741695404053,-48.8815460205078,1.0,-0.0628566592931747,0.0,-18.0858840942383,0.385452479124069,110.907089233398,0.10655452311039
-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,-485.162445068359,0.0,0.0,235.382583618164,0.0,874.567199707031,0.0,43.7599983215332,-35.3205451965332,72.8014831542969,0.0,0.0877137333154678,5.03999996185303,0.0,3.46251368522644,1.0,485.162445068359,0.126115366816521,-1.80262756347656,485.162445068359,0.0,-874.567199707031,1.0,-0.150055900216103,0.0,-72.8014831542969,0.0,0.0,0.0
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,479.890777587891,165.389114379883,0.0184226613491774,380.333709716797,249.11735534668,14.6161623001099,794.217712402344,26.1587409973145,52.2554092407227,-18.354585647583,37.750846862793,11.5961637496948,0.28009632229805,37.95458984375,0.0329712852835655,4.00436639785767,0.395769238471985,767.220764160156,0.235120132565498,-0.396187365055084,313.995208740234,2.78907752037048,-314.326934814453,0.967028737068176,-0.0291596688330173,1.0,-23.1346855163574,0.604230761528015,479.384307861328,0.60486912727356
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,187.474060058594,165.459121704102,0.0355875007808208,96.6963424682617,36.345329284668,12.9804983139038,257.940093994141,59.5478019714355,15.7383441925049,-6.55463838577271,30.9507808685303,4.73462104797363,0.441959112882614,11.6196556091309,0.163257017731667,4.36751317977905,0.273187577724457,305.200988769531,0.403482526540756,-0.193190559744835,99.6448287963867,3.40064716339111,-70.4660263061523,0.836742997169495,-0.0492675602436066,2.0,-17.9702816009521,0.726812422275543,265.103942871094,0.513981342315674
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,157.866027832031,135.405792236328,0.0811401978135109,53.3522529602051,17.3484020233154,21.5748500823975,209.198867797852,128.602630615234,9.12475776672363,-6.82459831237793,47.2412757873535,5.73666524887085,0.5,6.559241771698,0.483657717704773,17.9701633453369,0.245378240942955,137.293319702148,0.266700953245163,-0.193056151270866,65.2450790405273,9.73495292663574,-51.3328475952148,0.516342282295227,-0.0965280756354332,2.0,-25.6664237976074,0.754621744155884,200.65087890625,0.593713521957397
-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%29,832.740539550781,-0.260907620191574,0.0335253700613976,353.973175048828,354.192749023438,28.2124691009521,1665.99755859375,174.176895141602,46.9614791870117,-41.0968818664551,77.0486068725586,23.7415237426758,0.165490463376045,23.8005199432373,0.206977441906929,4.00603342056274,0.500155031681061,667.349060058594,0.147938370704651,-0.990173935890198,420.893432617188,0.279147744178772,-833.257080078125,0.793022572994232,-0.0580328404903412,6.0,-48.8361434936523,0.499844968318939,420.632507324219,0.9895601272583
-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%2C1-3H3,674.285522460938,300.058044433594,0.0349395126104355,220.042846679688,60.9779090881348,18.5219211578369,861.142395019531,75.9222717285156,41.7934455871582,-9.43693351745605,36.3236312866211,9.81872844696045,0.172782838344574,32.5665550231934,0.143218785524368,0.213732734322548,0.216987207531929,454.191619873047,0.176959216594696,-0.352484405040741,115.027931213379,0.656685173511505,-186.856887817383,0.85678118467331,-0.0335809141397476,6.0,-17.8017101287842,0.783012807369232,415.085968017578,1.2719634771347
-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%2C1H3,612.855529785156,194.183349609375,0.0348287709057331,232.667434692383,117.722969055176,20.6164665222168,922.942687988281,85.235336303711,46.9826545715332,-20.2648773193359,54.8512725830078,12.2036666870117,0.185629174113274,26.0173473358154,0.143993720412254,4.44485855102539,0.33597657084465,506.702514648438,0.091624528169632,-0.523850798606873,198.877243041992,0.873603463172913,-310.087127685547,0.856006264686584,-0.0578351393342018,4.0,-34.234806060791,0.664023399353027,393.060607910156,1.0353376865387
-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%29,494.906585693359,205.033752441406,0.0388344116508961,168.191787719727,68.4511489868164,18.8913726806641,696.325012207031,73.6267700195312,32.8678932189941,-9.8793773651123,39.2001037597656,9.1898889541626,0.237805634737015,21.5501041412354,0.151352271437645,2.3094003200531,0.289259225130081,412.832824707031,0.197957754135132,-0.414049655199051,140.712921142578,0.560295403003693,-201.418441772461,0.848647713661194,-0.0417480319738388,2.0,-20.3087310791016,0.710740804672241,345.746673583984,1.01736426353455
-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%2C1H3,414.634857177734,24.8315906524658,0.0336955599486828,156.385208129883,142.802810668945,18.4308242797852,793.257751464844,94.8662338256836,38.3207244873047,-21.6642799377441,58.0378456115723,10.0813074111938,0.255750954151154,15.3192768096924,0.173436120152473,6.13998746871948,0.477301210165024,452.114593505859,0.208745092153549,-0.69220507144928,261.074615478516,0.0787770226597786,-378.622894287109,0.826563894748688,-0.0724102556705475,3.0,-39.6070213317871,0.522698760032654,285.906188964844,0.758042752742767
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,152.65495300293,28.4893283843994,0.0791256427764893,75.6426391601562,64.9599914550781,29.6697540283203,283.751159667969,159.07795715332,9.3043794631958,-15.1455335617065,70.0610580444336,11.1252727508545,0.436360239982605,4.65762090682983,0.424241632223129,17.323299407959,0.462011218070984,215.892211914062,0.369782209396362,-0.349617719650269,173.240417480469,6.82631206512451,-131.096221923828,0.575758337974548,-0.107718713581562,2.0,-40.3913040161133,0.537988781929016,201.729751586914,0.407112240791321
-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%29,502.829345703125,-143.217391967773,0.0519652329385281,133.245529174805,218.141845703125,30.803918838501,1326.03234863281,253.128860473633,39.0327568054199,-36.6944198608398,92.7062454223633,18.2599277496338,0.153782457113266,14.8512420654297,0.427020341157913,4.30071783065796,0.620801568031311,339.650512695312,0.119678124785423,-1.38871729373932,367.998382568359,1.1479332447052,-823.203002929688,0.572979629039764,-0.104427263140678,4.0,-61.9023246765137,0.379198402166367,224.780990600586,0.848257184028625
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,173.469146728516,-28.4850082397461,0.0715984106063843,47.5645217895508,56.7652130126953,23.1263675689697,380.493469238281,260.230865478516,12.91517162323,-16.575855255127,74.4446258544922,7.4698429107666,0.278557449579239,6.28882789611816,0.805665493011475,7.9567985534668,0.544094264507294,62.770263671875,0.240680664777756,-0.640939950942993,175.743072509766,3.1638765335083,-207.024322509766,0.194334506988525,-0.158879488706589,4.0,-51.3182563781738,0.455905705690384,147.258071899414,0.537054300308228
-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%29,709.555236816406,-295.142578125,0.0290110055357218,396.191314697266,706.055419921875,30.4580574035645,1974.05883789062,147.219619750977,66.9191055297852,-71.4934844970703,98.5549087524414,31.9772872924805,0.190818324685097,25.602897644043,0.140225276350975,3.18449354171753,0.640560209751129,902.659790039062,0.126416519284248,-1.20442748069763,672.510986328125,0.023853775113821,-1264.50354003906,0.859774708747864,-0.0648615956306458,3.0,-68.0968551635742,0.359439760446548,377.368408203125,0.675844490528107
-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%2C1-3H3,1131.53210449219,340.060791015625,0.0488238036632538,392.766143798828,143.693939208984,35.7602310180664,1545.50451660156,61.0700836181641,58.1074104309082,-15.6593112945557,57.1400451660156,26.1920223236084,0.183797463774681,33.4125900268555,0.0833795964717865,2.06756567955017,0.267855793237686,671.3642578125,0.0996808037161827,-0.565200567245483,196.186782836914,1.80821764469147,-413.972290039062,0.916620373725891,-0.0291900765150785,4.0,-21.3798141479492,0.732144236564636,536.24755859375,1.5448921918869
-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%29,134.285461425781,210.985641479492,0.0254917200654745,101.128318786621,25.9238090515137,9.08636379241943,168.708969116211,0.0,21.5635166168213,-2.82617354393005,17.0151710510254,3.23877716064453,0.344212561845779,14.7364835739136,0.0,2.12895846366882,0.204040735960007,356.443725585938,0.0949890539050102,-0.0965748652815819,72.7290420532227,2.20011615753174,-34.4235038757324,1.0,-0.0222442038357258,1.0,-7.9288067817688,0.795959234237671,283.714691162109,0.37673681974411
-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%29,359.650939941406,63.7630500793457,0.0579320266842842,85.2231979370117,60.8530158996582,22.1415729522705,616.457092285156,206.822067260742,24.7579307556152,-16.5536937713623,65.4532623291016,8.46249103546143,0.230950638651848,14.7640695571899,0.541136860847473,5.93264484405518,0.416584014892578,175.37712097168,0.164570897817612,-0.671917140483856,159.218063354492,1.05063319206238,-256.806182861328,0.458863139152527,-0.113322302699089,5.0,-43.3116912841797,0.583415985107422,222.981109619141,0.941003918647766
-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%2C1-2H3,49.3422317504883,-90.661880493164,0.0183328203856945,27.6102504730225,53.4174919128418,5.21850538253784,144.804534912109,0.0,15.1539649963379,-9.0596866607666,37.0455513000488,1.48546695709229,0.336679548025131,6.72603511810303,0.0,21.8762626647949,0.659249424934387,284.653717041016,0.192337721586227,-0.335362941026688,187.657806396484,0.0,-95.4623107910156,1.0,-0.111809693276882,0.0,-31.8270454406738,0.340750575065613,96.9959182739258,0.173341244459152
-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%29,840.478942871094,197.911193847656,0.0409754700958729,293.889801025391,160.483383178711,27.620418548584,1299.43640136719,103.997955322266,46.8970680236816,-21.1392669677734,58.9809608459473,18.6181526184082,0.178386002779007,27.8389339447021,0.154283136129379,0.391177773475647,0.353197306394577,570.074096679688,0.144389986991882,-0.680872917175293,238.080444335938,0.43592357635498,-458.957427978516,0.845716834068298,-0.0465240217745304,3.0,-31.3605442047119,0.646802663803101,435.991638183594,1.24686801433563
-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%29,709.246215820312,244.076843261719,0.0296480432152748,238.328521728516,96.9913940429688,17.1682376861572,997.884704589844,80.9806365966797,46.1018600463867,-15.6833744049072,44.2520523071289,9.94157886505127,0.182858094573021,27.676139831543,0.139846473932266,2.5569269657135,0.289250314235687,498.087493896484,0.170403689146042,-0.498453378677368,167.495651245117,0.385845571756363,-288.638488769531,0.860153555870056,-0.046771377325058,5.0,-27.0838146209717,0.710749685764313,411.572479248047,1.22480618953705
-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%29,1402.27661132812,228.9892578125,0.0410106964409351,349.510681152344,182.489685058594,29.9125270843506,2134.44580078125,54.1086959838867,53.0148582458496,-31.1621799468994,72.6365203857422,21.8177051544189,0.120415985584259,38.4851417541504,0.0741841495037079,0.528113842010498,0.343025475740433,675.274841308594,0.133031189441681,-1.00381934642792,250.197143554688,0.0,-732.169311523438,0.925815880298615,-0.0585754849016666,9.0,-42.7239952087402,0.656974494457245,479.186401367188,1.92255032062531
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,209.818054199219,41.3370742797852,0.0321433916687965,87.8729629516602,71.3769302368164,12.8271827697754,380.247833251953,25.8588085174561,25.3783435821533,-10.3884134292603,38.8593101501465,5.11883163452148,0.363700062036514,13.4176559448242,0.0647990927100182,4.76457166671753,0.44820711016655,373.202453613281,0.110492341220379,-0.427076756954193,178.862091064453,0.555973589420319,-170.429779052734,0.935200929641724,-0.0652334094047546,0.0,-26.0321273803711,0.551792919635773,220.199172973633,0.525779068470001
-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%29,475.028778076172,42.2804527282715,0.0503357574343681,214.023513793945,187.240783691406,31.8854007720947,890.612854003906,93.2240295410156,32.4251365661621,-25.9489898681641,72.8496704101562,20.1979427337646,0.231354102492332,13.9148626327515,0.14716774225235,5.91006565093994,0.466627061367035,540.230224609375,0.202693626284599,-0.656060099601746,295.5869140625,1.63823139667511,-415.584045410156,0.85283225774765,-0.0646680742502213,3.0,-40.9642677307129,0.533372938632965,337.867370605469,0.749902248382568
-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%2C1H3,393.590942382812,118.085357666016,0.0349071361124516,199.355743408203,131.439208984375,20.0767631530762,653.093322753906,40.312858581543,40.0035171508789,-17.0738353729248,49.7627601623535,11.5471048355103,0.232245922088623,17.1944847106934,0.0700913071632385,6.7102427482605,0.397343456745148,534.834899902344,0.0737694799900055,-0.45119246840477,228.531204223633,2.02196383476257,-259.502349853516,0.929908692836761,-0.0516145601868629,1.0,-29.685998916626,0.602656543254852,346.616577148438,0.684330105781555
-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%2C1H2,235.857055664062,-248.851989746094,0.0313633531332016,88.9629669189453,229.367126464844,17.6954383850098,843.951171875,68.8345794677734,41.5647583007812,-30.9394016265869,72.5323638916016,9.98389911651611,0.239022552967072,9.07924175262451,0.122002243995667,2.89301347732544,0.720532357692719,495.372894287109,0.145342662930489,-1.07778453826904,406.529724121094,3.03843712806702,-608.094116210938,0.877997756004333,-0.097192831337452,0.0,-54.8369216918945,0.279467672109604,157.677749633789,0.418032467365265
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,34.2031097412109,15.4016580581665,0.0674133151769638,31.044885635376,27.3239002227783,16.2868099212646,64.3067016601562,113.09733581543,3.52679300308228,-7.27291631698608,46.3903961181641,3.93483352661133,1.0,1.7532069683075,0.468125224113464,113.09733581543,0.468125224113464,128.498992919922,0.62640368938446,-0.12460283190012,113.09733581543,32.6617317199707,-30.103588104248,0.531874775886536,-0.12460283190012,1.0,-30.103588104248,0.531874775886536,128.498992919922,0.141571313142776
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,410.58203125,273.348205566406,0.0229679755866528,223.014556884766,74.0338973999023,12.5180406570435,546.882507324219,17.5490264892578,37.5894813537598,-8.25296592712402,27.6605014801025,6.82260179519653,0.320509254932404,31.0365180969238,0.0321987792849541,2.83872699737549,0.249231725931168,527.472473144531,0.218497395515442,-0.250082701444626,135.836654663086,0.144439846277237,-136.30046081543,0.967801213264465,-0.0277832336723804,2.0,-15.1424598693848,0.750768303871155,409.184875488281,0.753331780433655
-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%2C3H3,421.750335693359,-39.7271308898926,0.030896233394742,155.713897705078,178.687072753906,17.8664932250977,905.723388671875,16.9508228302002,40.394100189209,-23.4887199401855,58.4851531982422,10.3317308425903,0.170457869768143,23.4058971405029,0.0293127819895744,0.0,0.534349739551544,561.323303222656,0.266108602285385,-0.836926698684692,309.000640869141,4.51075983047485,-483.973083496094,0.970687210559845,-0.0702411830425262,1.0,-40.6186599731445,0.465650260448456,269.273498535156,0.729325950145721
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,80.1175003051758,-22.1290187835693,0.0257790964096785,54.5483360290527,62.1064529418945,8.80478954315186,171.335922241211,0.0,15.4007577896118,-8.70847702026367,34.3018989562988,3.00725507736206,0.340854078531265,7.39924192428589,0.0,20.9710292816162,0.532395243644714,341.547637939453,0.193016529083252,-0.267073810100555,181.838333129883,0.0,-91.2184295654297,1.0,-0.0746516957879066,0.0,-25.4971084594727,0.467604786157608,159.70930480957,0.23457196354866
-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%29,403.483978271484,124.959632873535,0.0683664679527283,111.953468322754,60.1182975769043,28.3594589233398,620.152282714844,112.567192077637,23.8279304504395,-12.4435443878174,58.357250213623,11.7639389038086,0.186088606715202,14.2320699691772,0.271366983652115,6.59335660934448,0.3493792116642,302.248138427734,0.126693531870842,-0.522324740886688,144.927856445312,5.28032541275024,-216.668319702148,0.728632986545563,-0.072316013276577,6.0,-29.9977912902832,0.650620818138123,269.887481689453,0.972683370113373
-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%2C1-2H3,453.0673828125,160.850158691406,0.031895786523819,225.146514892578,129.373748779297,18.9912624359131,713.409118652344,46.232234954834,46.1426887512207,-14.2700624465942,42.9578018188477,11.3077020645142,0.268412441015244,30.3633117675781,0.077646940946579,2.01039361953735,0.364926248788834,549.183837890625,0.182991549372673,-0.437243342399597,217.282943725586,4.90593862533569,-260.341705322266,0.922353088855743,-0.0402517542243004,2.0,-23.9665412902832,0.635073781013489,378.133117675781,0.760925769805908
-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,338.349548339844,-112.036842346191,0.0448263064026833,135.103912353516,199.955703735352,25.9474086761475,839.111694335938,235.333389282227,36.9111709594727,-37.136287689209,90.1034317016602,15.0194854736328,0.197985962033272,12.1688280105591,0.406558007001877,7.82612085342407,0.596776485443115,343.509948730469,0.138943001627922,-0.86510819196701,345.440093994141,3.52624320983887,-500.762115478516,0.593442022800446,-0.110834866762161,4.0,-64.1560287475586,0.403223514556885,233.403259277344,0.584527015686035
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,,,,,,,,7.51800012588501,,,,,14.0319995880127,,,,,,,,,,,,4.0,,,,
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,115.844749450684,80.6037673950195,0.0599197149276733,57.8349075317383,33.4780349731445,18.1065578460693,182.902084350586,72.5693588256836,15.3627576828003,-4.90575361251831,34.3410835266113,5.47144556045532,0.595431268215179,6.559241771698,0.240152508020401,20.5012626647949,0.36662968993187,229.610961914062,0.35981348156929,-0.221911653876305,110.788276672363,13.7227153778076,-67.0573348999023,0.759847521781921,-0.0537246242165565,0.0,-16.2345237731934,0.633370339870453,191.392044067383,0.383363008499146
-InChI%3D1S%2FCBrN%2Fc2-1-3,50.0102233886719,129.362106323242,0.0598488673567772,59.4553108215332,22.4361610412598,17.1267623901367,68.8821640014648,149.319076538086,5.90999984741211,-5.40052509307861,35.998706817627,4.9011116027832,1.0,1.95000004768372,0.521790266036987,78.4023742675781,0.27397432923317,136.847778320312,0.996429562568665,-0.0659473463892937,78.4023742675781,70.6635055541992,-18.8719444274902,0.478209733963013,-0.0659473463892937,1.0,-18.8719444274902,0.726025700569153,207.76448059082,0.174758955836296
-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%2C1H3,833.903015136719,-85.0644302368164,0.0267565008252859,243.951675415039,307.097290039062,19.8620662689209,1883.65734863281,88.8935089111328,50.9133071899414,-47.0766372680664,83.2797470092773,14.7441415786743,0.123779602348804,27.1606903076172,0.119749844074249,1.28666245937347,0.557295799255371,653.433227539062,0.164221227169037,-1.41414070129395,413.695587158203,0.0,-1049.75439453125,0.88025015592575,-0.085430957376957,4.0,-63.4176788330078,0.442704170942307,328.631134033203,1.12336385250092
-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%2C1H3,1227.478515625,385.196655273438,0.0455765947699547,748.468078613281,345.567230224609,47.6713600158691,1794.20446777344,45.3003578186035,51.3750686645508,-26.3383312225342,72.8523406982422,49.8624038696289,0.199832320213318,27.8389339447021,0.0433097779750824,2.69184184074402,0.315864771604538,1000.66107177734,0.0975745990872383,-0.541823089122772,330.382385253906,0.33140766620636,-566.726013183594,0.956690192222595,-0.0240744799375534,1.0,-25.1809768676758,0.68413519859314,715.579040527344,1.17354083061218
-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%2C1H3,856.419799804688,239.393539428711,0.0385147966444492,327.913238525391,160.593338012695,26.9192409515381,1275.845703125,102.370971679688,49.9838600158691,-21.7685623168945,58.0646858215332,18.8147296905518,0.170793071389198,27.6121406555176,0.146467626094818,2.18393278121948,0.328743427991867,596.561462402344,0.161237567663193,-0.60009503364563,229.769454956055,1.88123118877411,-419.425903320312,0.853532373905182,-0.0445614531636238,4.0,-31.1454448699951,0.671256542205811,469.162994384766,1.22532558441162
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,105.808586120605,149.721267700195,0.0321821495890617,79.0715408325195,29.6940269470215,10.6135520935059,145.543273925781,0.0,20.7479305267334,-1.77583074569702,15.9981813430786,3.50030946731567,0.139904662966728,10.9320697784424,0.0,4.71219968795776,0.273009449243546,329.796234130859,0.140554934740067,-0.120482534170151,90.0374908447266,2.75489544868469,-39.7346878051758,1.0,-0.016327140852809,0.0,-5.38462972640991,0.726990580558777,239.758758544922,0.320830166339874
-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%2C1H3,1121.55029296875,167.199615478516,0.0401240922510624,488.634307861328,336.733825683594,36.4526481628418,1894.44714355469,194.139434814453,53.0266189575195,-46.3773727416992,87.5010681152344,33.1171493530273,0.1882134526968,31.2973823547363,0.213692799210548,7.82575416564941,0.407980173826218,714.358337402344,0.142104625701904,-0.850741684436798,370.649047851562,0.902737736701965,-772.896850585938,0.786307215690613,-0.0561899244785309,3.0,-51.0484199523926,0.592019855976105,537.848693847656,1.2345107793808
-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%2C1-5H3,749.064331054688,263.468872070312,0.0309740640223026,497.133575439453,266.846160888672,27.073169708252,1151.13928222656,40.0258522033691,52.0762405395508,-18.2706890106201,47.9764289855957,23.6635570526123,0.18506233394146,29.7637615203857,0.0457930639386177,5.35242605209351,0.349284321069717,834.033508300781,0.0738453194499016,-0.460008680820465,305.295227050781,2.40303993225098,-402.074890136719,0.954206943511963,-0.023915147408843,3.0,-20.9032573699951,0.65071564912796,568.764099121094,0.856994867324829
-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%2C1-2H3,844.548217773438,31.3986797332764,0.0298190843313932,246.812896728516,225.240081787109,20.4875335693359,1615.27819824219,127.375549316406,48.8056869506836,-41.3424797058105,80.6604614257812,14.0761871337891,0.133786827325821,29.0723114013672,0.185391873121262,1.82503628730774,0.477150022983551,559.685546875,0.128960177302361,-1.12177801132202,327.831207275391,0.121668711304665,-770.730041503906,0.814608097076416,-0.0875801742076874,6.0,-60.1729316711426,0.522849977016449,359.229888916016,1.22921848297119
-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%2C1-5H3,1277.56298828125,322.321380615234,0.0342544354498386,404.651000976562,162.016174316406,25.7858142852783,1789.07995605469,65.8776245117188,69.418586730957,-18.1617603302002,49.9122924804688,19.4108638763428,0.136676371097565,41.9154167175293,0.0875132754445076,0.537149548530579,0.2859106361866,686.895385742188,0.123581647872925,-0.679510235786438,215.225799560547,0.0932754278182983,-511.516967773438,0.912486732006073,-0.0320501364767551,4.0,-24.1264781951904,0.714089393615723,537.547180175781,1.6971423625946
-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%29,549.262145996094,23.7114734649658,0.0476157106459141,173.873916625977,160.169525146484,27.5202102661133,1055.23254394531,187.179321289062,37.2053108215332,-28.5770893096924,76.9645462036133,15.9057159423828,0.190706938505173,26.2766914367676,0.323859304189682,6.49561595916748,0.479487091302872,390.785583496094,0.280305474996567,-0.875434398651123,277.126708984375,0.687587916851044,-505.970367431641,0.676140666007996,-0.0855490192770958,5.0,-49.4443321228027,0.520512878894806,300.838195800781,0.950338184833527
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,491.488983154297,-162.618026733398,0.0261111222207546,176.066589355469,286.689392089844,17.7623977661133,1291.78100585938,42.7324600219727,50.9798965454102,-42.1389579772949,79.7076110839844,12.0830783843994,0.148298472166061,38.324104309082,0.0628176778554916,0.836227655410767,0.619526088237762,637.529235839844,0.239105775952339,-1.17644727230072,421.439880371094,2.10750961303711,-800.2919921875,0.937182307243347,-0.0910608619451523,4.0,-61.9452171325684,0.380473911762238,258.821838378906,0.722499847412109
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,434.960388183594,95.3519592285156,0.0339638255536556,142.149063110352,95.6509246826172,16.562370300293,727.641662597656,55.4758377075195,34.1842727661133,-11.9937238693237,41.1574440002441,8.07659721374512,0.185682743787766,22.9157257080078,0.113762192428112,3.82324838638306,0.402232676744461,432.171569824219,0.158848136663437,-0.600190341472626,196.147720336914,0.329706937074661,-292.681243896484,0.886237800121307,-0.0504361838102341,5.0,-24.5950736999512,0.597767293453217,291.499664306641,0.891956806182861
-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%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%29,174.788833618164,-114.608497619629,0.0359982177615166,59.5657234191895,106.232368469238,14.6578674316406,486.515625,79.5109939575195,26.0575504302979,-16.342041015625,54.7922439575195,5.9684362411499,0.288455873727798,10.1644487380981,0.195270851254463,7.52484512329102,0.640733361244202,327.672119140625,0.183672919869423,-0.765569031238556,260.895812988281,4.27857208251953,-311.726806640625,0.804729163646698,-0.0985659137368202,2.0,-40.1343765258789,0.359266638755798,146.287307739258,0.429263472557068
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,435.686859130859,225.039688110352,0.0195230692625046,253.856628417969,116.841293334961,11.8866138458252,636.218200683594,34.8702239990234,43.9702377319336,-10.0913867950439,28.4611263275146,7.23716115951538,0.297245770692825,35.4977607727051,0.0572723001241684,2.88664054870605,0.315192729234695,573.979431152344,0.288928955793381,-0.329361021518707,191.904983520508,0.381998628377914,-200.531341552734,0.94272768497467,-0.0272226687520742,2.0,-16.5745124816895,0.684807300567627,416.944671630859,0.715590178966522
-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%29,575.675048828125,-1.59021854400635,0.0447537936270237,206.512725830078,207.535980224609,28.7975521087646,1154.20251464844,107.903739929199,44.4695167541504,-29.5813674926758,74.7694625854492,18.5302505493164,0.199650287628174,20.9144840240479,0.16769140958786,6.93669271469116,0.501235663890839,535.562438964844,0.164366856217384,-0.899079918861389,322.528198242188,0.132191672921181,-578.527465820312,0.83230859041214,-0.0714441761374474,5.0,-45.9719085693359,0.498764336109161,320.937957763672,0.894647002220154
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,441.110260009766,213.348236083984,0.0425775237381458,148.907135009766,53.0331916809082,19.1333904266357,598.21142578125,122.10311126709,29.7375164031982,-14.6291942596436,51.6877288818359,8.59811878204346,0.261304616928101,24.6104831695557,0.271715998649597,12.3754787445068,0.262618154287338,327.274597167969,0.164815425872803,-0.349597156047821,118.014739990234,3.96326160430908,-157.101181030273,0.728284001350403,-0.0724431499838829,4.0,-32.5543365478516,0.737381875514984,331.362976074219,0.981602430343628
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,120.032844543457,91.1975860595703,0.0442513041198254,52.5153770446777,26.827033996582,12.4646129608154,181.350601196289,35.7257995605469,14.3807582855225,-4.5527811050415,28.6276912689209,3.51100516319275,0.413182497024536,10.8192415237427,0.126832127571106,4.73382997512817,0.338117212057114,245.952041625977,0.206047922372818,-0.21768756210804,95.2401275634766,1.34782528877258,-61.3177642822266,0.873167872428894,-0.0573814325034618,2.0,-16.1630783081055,0.661882758140564,186.437713623047,0.426135182380676
-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%29,506.558868408203,142.06867980957,0.0604629069566727,140.844818115234,74.8620758056641,28.0815467834473,775.805908203125,91.685417175293,33.1018943786621,-13.5738458633423,57.3076515197754,13.0422658920288,0.166862040758133,17.05810546875,0.197409600019455,4.64911031723022,0.34705463051796,372.757141113281,0.113383643329144,-0.579720854759216,161.186935424805,2.56596899032593,-269.247009277344,0.802590429782867,-0.0629272758960724,5.0,-29.2261028289795,0.652945399284363,303.255615234375,1.09068143367767
-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%2C1-4H3,1194.94763183594,260.400268554688,0.0202161855995655,583.742858886719,334.248504638672,19.3695049285889,1879.16918945312,88.8731842041016,69.9333038330078,-35.2978782653809,56.2103271484375,18.5582828521729,0.160772353410721,51.6626930236816,0.0927580147981644,0.0274716839194298,0.36410853266716,869.245483398438,0.13330814242363,-0.714130282402039,348.859191894531,0.398274302482605,-684.221557617188,0.907242000102997,-0.0384512096643448,4.0,-36.8408241271973,0.635891437530518,609.259460449219,1.24718129634857
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,59.600944519043,-314.232788085938,0.0170113425701857,30.348949432373,171.540283203125,7.64355134963989,396.481262207031,0.0,24.1639995574951,-21.6158084869385,55.7512855529785,3.43440723419189,0.143447697162628,3.35599994659424,0.0,5.79693746566772,0.849675238132477,449.320861816406,0.203607723116875,-0.749754428863525,381.776824951172,1.10134840011597,-336.880310058594,1.0,-0.107067659497261,0.0,-48.1077346801758,0.150324746966362,67.5440444946289,0.13264673948288
-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%29,692.941528320312,142.86572265625,0.0498020127415657,231.402328491211,143.882125854492,30.5089435577393,1123.80102539062,121.238708496094,44.2058944702148,-21.4448699951172,65.5149993896484,18.689920425415,0.177508667111397,23.2341041564941,0.197906941175461,6.70831060409546,0.383394837379456,491.365936279297,0.153090953826904,-0.70332396030426,234.86946105957,1.09770691394806,-430.859527587891,0.802093088626862,-0.0571429766714573,5.0,-35.0060539245605,0.616605162620544,377.735198974609,1.13113987445831
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,199.780044555664,-160.74983215332,0.0369753465056419,101.654808044434,188.199493408203,19.9068298339844,569.64453125,77.7491226196289,33.9695510864258,-27.7047061920166,71.3661041259766,10.7174634933472,0.343726724386215,11.6684494018555,0.144412785768509,14.6932096481323,0.649289965629578,460.632049560547,0.255542010068893,-0.686993718147278,349.565521240234,8.94457054138184,-369.864501953125,0.855587244033813,-0.0955814942717552,1.0,-51.4592781066895,0.3507100045681,188.815673828125,0.371075451374054
-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%29,763.172058105469,390.427886962891,0.0303749833256006,342.652069091797,86.7957992553711,19.9054164886475,956.488098144531,26.3273639678955,47.5854454040527,-8.6253890991211,33.0674667358398,13.0444717407227,0.201108053326607,39.260555267334,0.0401746556162834,0.378003716468811,0.202110216021538,628.995361328125,0.269239515066147,-0.294993609189987,132.447418212891,0.0,-193.316024780273,0.959825336933136,-0.0200848337262869,3.0,-13.1620483398438,0.797889769077301,522.875305175781,1.16457438468933
-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%2C1-2H3,1094.86352539062,9.11229610443115,0.0296071786433458,326.476165771484,319.154327392578,23.7897052764893,2165.17260742188,99.471092224121,68.8864440917969,-46.4082984924316,81.5465698242188,19.1152973175049,0.114997953176498,34.1895523071289,0.123795501887798,1.15935397148132,0.494329690933228,704.040283203125,0.154644533991814,-1.33203983306885,397.199523925781,0.0,-1070.30920410156,0.876204490661621,-0.0718805864453316,4.0,-57.7568664550781,0.505670309066772,406.311828613281,1.36259865760803
-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%2C1-4H3,908.306396484375,323.249786376953,0.0299303736537695,391.544860839844,153.006744384766,22.086742401123,1263.25170898438,62.9315986633301,61.1297912597656,-19.5233917236328,48.5434455871582,16.2986335754395,0.220047265291214,37.5862083435059,0.0852804034948349,4.38042068481445,0.280977487564087,675.005798339844,0.155232846736908,-0.480996489524841,207.343811035156,0.644406020641327,-354.9453125,0.914719581604004,-0.0358522348105907,3.0,-26.4567050933838,0.719022512435913,530.593566894531,1.23087191581726
-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%29,821.882263183594,159.519989013672,0.0486886128783226,277.516174316406,170.717178344727,32.5971412658691,1327.47229003906,139.300384521484,45.0078964233398,-25.8901634216309,71.2678985595703,21.8238620758057,0.164231076836586,25.3321056365967,0.208065569400787,3.58266973495483,0.38086673617363,530.201965332031,0.141639798879623,-0.755172967910767,254.991165161133,2.42763757705688,-505.590057373047,0.791934430599213,-0.0577604547142982,6.0,-38.6707572937012,0.619133234024048,414.511169433594,1.2276017665863
-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%29,321.273498535156,71.8175582885742,0.0407958924770355,123.204681396484,90.0404281616211,18.8389186859131,556.066528320312,98.1453170776367,29.1519298553467,-18.1103916168213,58.0571784973145,8.69952487945557,0.289340764284134,13.630069732666,0.212534800171852,9.02290630340576,0.422239124774933,363.639373779297,0.182179838418961,-0.508446991443634,194.98356628418,2.24481654167175,-234.793060302734,0.787465214729309,-0.0849275812506676,3.0,-39.2182579040527,0.577760875225067,266.801116943359,0.695721387863159
-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%29,264.549224853516,-9.88515186309814,0.0357423238456249,110.441566467285,115.136528015137,16.9758396148682,540.344604492188,77.5330047607422,29.869930267334,-16.1829605102539,51.048770904541,8.06268501281738,0.294774770736694,15.0720701217651,0.163244336843491,10.342456817627,0.510406494140625,397.417633056641,0.19381158053875,-0.580682277679443,242.417892456055,4.28322172164917,-275.79541015625,0.836755633354187,-0.0717399418354034,3.0,-34.0729293823242,0.489593505859375,232.532730102539,0.557003617286682
-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%29,395.654510498047,234.02619934082,0.0358362346887589,186.459274291992,68.3305435180664,18.0889530181885,540.647521972656,34.9548988342285,37.94189453125,-5.65889596939087,29.2998580932617,9.13070774078369,0.211505696177483,19.6981048583984,0.0692495554685593,1.38291728496552,0.268183976411819,469.812194824219,0.191964387893677,-0.287247329950333,135.37043762207,1.5877366065979,-144.99299621582,0.93075042963028,-0.0222100559622049,3.0,-11.2109050750732,0.731816053390503,369.396636962891,0.783835828304291
-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%2C1-3H3,483.017333984375,171.170974731445,0.0288572274148464,178.49919128418,89.8315200805664,14.9482316970825,726.100646972656,36.2535934448242,42.8598594665527,-12.8481998443604,39.7513961791992,7.74328088760376,0.260256469249725,27.1381397247314,0.0699867606163025,2.61636853218079,0.334779113531113,481.752899169922,0.163890078663826,-0.469266980886459,173.417755126953,0.0,-243.083343505859,0.930013239383698,-0.0478819571435452,3.0,-24.803165435791,0.665220856666565,344.588745117188,0.93245416879654
-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%29,465.88916015625,243.58479309082,0.0474544912576675,156.993316650391,46.9816780090332,21.4321517944336,605.310729980469,88.4177017211914,30.7391014099121,-9.9151029586792,43.3859062194824,9.67952919006348,0.259790599346161,17.8808975219727,0.195772081613541,6.59210014343262,0.230330571532249,363.218200683594,0.163485750555992,-0.308703482151031,104.02555847168,3.47920727729797,-139.421569824219,0.804227888584137,-0.0486094057559967,3.0,-21.9537525177002,0.769669413566589,347.6103515625,1.03155922889709
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,82.4386978149414,-87.3448791503906,0.0297390017658472,26.6752910614014,51.0220108032227,8.28951930999756,240.119750976562,91.6397705078125,13.911171913147,-9.23962020874023,41.4370498657227,2.31064033508301,0.381202846765518,6.17082786560059,0.328761547803879,8.76097297668457,0.656676709651947,187.102584838867,0.356867551803589,-0.565687417984009,183.04362487793,1.01007032394409,-157.681045532227,0.671238481998444,-0.118918165564537,2.0,-33.1475296020508,0.343323260545731,95.6987380981445,0.295752316713333
-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%2C1-2H3,784.32666015625,138.90364074707,0.0336190760135651,409.352325439453,292.946533203125,28.173885345459,1345.61755371094,52.7085189819336,43.8331031799316,-32.3400535583496,66.7643280029297,23.6106376647949,0.176493629813194,30.7508983612061,0.0628955364227295,3.15654039382935,0.417125165462494,785.32421875,0.285794585943222,-0.669772148132324,349.564544677734,3.32721996307373,-561.290954589844,0.93710446357727,-0.0460488498210907,4.0,-38.5904426574707,0.582874834537506,488.468200683594,0.935914099216461
-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%29,1565.36450195312,325.814239501953,0.0427688620984554,400.624877929688,157.267150878906,31.9449920654297,2179.85571289062,165.937805175781,51.2346534729004,-36.0542144775391,80.2154006958008,23.8604068756104,0.120742648839951,41.123348236084,0.222162261605263,1.27572560310364,0.281895309686661,580.98388671875,0.0951560586690903,-0.82269811630249,210.553726196289,0.553618013858795,-614.491088867188,0.777837753295898,-0.0646257922053337,11.0,-48.2704086303711,0.718104660511017,536.367980957031,2.09575438499451
-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%29,769.556457519531,123.759170532227,0.0501969642937183,159.347045898438,96.7209854125977,25.401252746582,1236.66442871094,187.077926635742,42.8522758483887,-23.7852916717529,72.4048156738281,12.8538379669189,0.142010137438774,24.1697254180908,0.369696080684662,1.88868224620819,0.377715975046158,318.953735351562,0.117212854325771,-0.923080384731293,191.136245727539,0.353873878717422,-467.107879638672,0.630303919315338,-0.0928866118192673,7.0,-47.0035667419434,0.62228399515152,314.895416259766,1.52076745033264
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,540.161376953125,242.189483642578,0.0276615303009748,218.01286315918,84.7506408691406,15.2204656600952,750.144470214844,26.9410057067871,34.6754455566406,-9.39368057250977,32.2924499511719,8.37490177154541,0.286376029253006,27.8825531005859,0.0489623248577118,2.73214745521545,0.279923588037491,523.298461914062,0.154194787144661,-0.381621330976486,154.025009155273,0.0,-209.983123779297,0.951037645339966,-0.0310264639556408,3.0,-17.071985244751,0.720076441764832,396.214477539062,0.98168408870697
-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%29,5403.6015625,350.175170898438,0.0378340668976307,1577.26550292969,1013.61596679688,60.8985252380371,8876.1796875,280.616241455078,110.226028442383,-136.895950317383,145.947067260742,98.023582458496,0.0711168125271797,68.7759704589844,0.174336791038513,1.03089094161987,0.391224384307861,1329.00524902344,0.0518570058047771,-2.15738773345947,629.723205566406,0.273979932069778,-3472.57788085938,0.825663208961487,-0.0528375990688801,14.0,-85.0485382080078,0.608775615692139,979.898376464844,3.35706353187561
-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%2C1-9H3,1349.18933105469,346.268341064453,0.0180654879659414,724.774291992188,363.539276123047,18.8463268280029,2025.9287109375,46.7587928771973,91.6392364501953,-29.4655075073242,47.0910224914551,19.6609153747559,0.174398750066757,61.6367645263672,0.0448214896023273,0.293034046888351,0.334039092063904,996.4638671875,0.135615482926369,-0.648700833320618,348.477142333984,0.0767686367034912,-676.739379882812,0.955178499221802,-0.0270744673907757,1.0,-28.2446975708008,0.665960907936096,694.745483398438,1.29328989982605
-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%2C1-4H3,1062.41369628906,382.519378662109,0.0345646776258945,434.953216552734,143.918594360352,26.298059463501,1413.9482421875,40.3632659912109,44.2586517333984,-14.5072231292725,45.3655319213867,20.0085182189941,0.166080102324486,37.4453468322754,0.0530511848628521,1.60812270641327,0.248619109392166,720.473022460938,0.159015119075775,-0.462037056684494,189.158432006836,0.875987589359283,-351.534545898438,0.946948826313019,-0.0250612013041973,6.0,-19.0674705505371,0.751380860805511,571.677795410156,1.39637625217438
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,159.090759277344,-36.1736793518066,0.0598866753280163,59.3153343200684,72.4459991455078,21.7382297515869,353.399505615234,174.013809204102,19.1531715393066,-13.1317176818848,57.9148139953613,7.89074802398682,0.266473144292831,8.2048282623291,0.479390829801559,13.2956695556641,0.549827456474304,188.975631713867,0.309746861457825,-0.535301387310028,199.581558227539,3.08793520927429,-194.308746337891,0.520609200000763,-0.0996629074215889,3.0,-36.1765823364258,0.450172543525696,163.40788269043,0.438279300928116
-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%29,83.8003234863281,-54.4674110412598,0.0286812502890825,62.3514442443848,83.1261444091797,10.9394655227661,195.521835327148,0.0,18.1111717224121,-8.70664024353027,33.766658782959,4.17247915267944,0.254386872053146,6.048828125,0.0,18.10622215271,0.571401715278625,381.415252685547,0.246834740042686,-0.29291307926178,217.941329956055,1.44384729862213,-111.72151184082,1.0,-0.0598486661911011,0.0,-22.8271942138672,0.428598284721375,163.473922729492,0.219708889722824
-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%2C1-3H3,628.905029296875,23.4388084411621,0.0280699487775564,278.793212890625,261.563568115234,20.6339282989502,1218.94323730469,39.6487579345703,47.3514442443848,-21.9023971557617,50.4294738769531,15.1677875518799,0.232919707894325,26.450553894043,0.0539373084902763,2.30175137519836,0.484057188034058,695.440856933594,0.127043545246124,-0.802675187587738,355.825408935547,0.421569496393204,-590.038208007812,0.946062684059143,-0.0405332148075104,4.0,-29.7955455780029,0.515942811965942,379.264221191406,0.855548739433289
-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%29,523.883850097656,334.968109130859,0.0413336418569088,262.201995849609,69.3310165405273,23.7994575500488,662.408325195312,101.864486694336,32.0658950805664,-12.0714797973633,44.7645683288574,13.7034664154053,0.282865166664124,19.634105682373,0.176912873983383,9.87626266479492,0.209122523665428,473.924530029297,0.246237322688103,-0.240582048892975,120.410453796387,2.276686668396,-138.524505615234,0.823087155818939,-0.0364110954105854,2.0,-20.9651107788086,0.79087746143341,455.378570556641,0.90985381603241
-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%2C1-2H3,783.594177246094,100.30046081543,0.0309470351785421,255.592819213867,188.734649658203,20.62864112854,1362.21520996094,114.686645507812,64.3554458618164,-28.5631084442139,63.4789428710938,13.750617980957,0.151633962988853,29.9205532073975,0.172052606940269,2.12031626701355,0.424764752388,551.892272949219,0.132530823349953,-0.868045687675476,283.139251708984,0.22506745159626,-578.620971679688,0.82794737815857,-0.0642839148640633,3.0,-42.8503036499023,0.575235247612,383.439697265625,1.17554593086243
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,233.30891418457,50.8720893859863,0.0749767050147057,84.0599975585938,64.4550857543945,28.8942642211914,412.204315185547,181.745391845703,15.7367582321167,-15.3240079879761,68.6579895019531,11.1351718902588,0.300515115261078,15.4172420501709,0.47160467505455,6.75252199172974,0.433996915817261,203.631164550781,0.292862862348557,-0.464209347963333,167.252227783203,9.13146018981934,-178.895401000977,0.528395295143127,-0.10318149626255,3.0,-39.763729095459,0.566003084182739,218.124313354492,0.605405032634735
-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%2C1-3H3,479.531524658203,225.068801879883,0.0228009726852179,267.158996582031,126.030067443848,14.2973022460938,705.74658203125,4.29887676239014,47.7230682373047,-8.76235389709473,28.2712802886963,8.96509265899658,0.285534173250198,33.2229347229004,0.00685573928058147,0.146370410919189,0.320533007383347,622.7490234375,0.198510691523552,-0.360762029886246,200.989547729492,0.174969911575317,-226.215072631836,0.993144273757935,-0.022285345941782,1.0,-13.9739789962769,0.679467022418976,426.058349609375,0.764744639396667
-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%29,341.779663085938,6.77707004547119,0.0784286633133888,71.9323348999023,69.3846893310547,29.4830265045166,671.454467773438,286.929748535156,19.3543434143066,-20.1719017028809,83.1428985595703,11.0833053588867,0.185113176703453,18.8016567230225,0.763270199298859,6.62666940689087,0.490986049175262,88.991828918457,0.181984648108482,-0.876977503299713,184.572250366211,0.360908210277557,-329.674774169922,0.236729770898819,-0.142742201685905,6.0,-53.6598701477051,0.509013950824738,191.349319458008,0.909178137779236
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,278.208892822266,-40.4572601318359,0.0281864423304796,168.288497924805,192.592529296875,16.9325466156006,596.596435546875,99.2382888793945,28.5391025543213,-19.6735153198242,49.6816902160645,10.1719522476196,0.362886160612106,15.3048982620239,0.165195137262344,11.6780824661255,0.533673226833344,501.495452880859,0.219309434294701,-0.529997706413269,320.595489501953,4.66721391677856,-318.387512207031,0.834804892539978,-0.0545152388513088,0.0,-32.7491416931152,0.466326802968979,280.138244628906,0.463115155696869
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,169.305267333984,15.5067129135132,0.0493197441101074,60.581428527832,55.3026733398438,16.789306640625,323.858123779297,41.7046432495117,20.1315517425537,-8.25648212432861,41.0432891845703,5.71537399291992,0.317841172218323,7.58844900131226,0.122510261833668,7.04897975921631,0.477223992347717,298.712890625,0.152903541922569,-0.454009711742401,162.455413818359,1.00019085407257,-154.552871704102,0.877489745616913,-0.0712477490305901,2.0,-24.2539844512939,0.522776007652283,177.962127685547,0.497345894575119
-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,281.703887939453,-114.87084197998,0.0418308340013027,147.843734741211,217.252349853516,25.2755222320557,695.660095214844,69.3977966308594,36.1203422546387,-29.8572311401367,74.6890563964844,15.272274017334,0.198216676712036,17.9776554107666,0.11485293507576,6.24335432052612,0.595055282115936,534.834045410156,0.262347221374512,-0.685095012187958,359.551330566406,9.94300556182861,-413.956176757812,0.885147035121918,-0.0817791074514389,2.0,-49.4135360717773,0.404944717884064,244.68049621582,0.466218203306198
-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,,,,
-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%2C1-4H3,571.266784667969,168.748687744141,0.0227655731141567,318.799713134766,197.542098999023,16.3586406707764,925.248413085938,13.1002779006958,50.6206169128418,-12.1470317840576,33.263111114502,11.7548170089722,0.287156075239182,32.2553825378418,0.0182310566306114,1.51290762424469,0.382580101490021,705.468994140625,0.0722443535923958,-0.492620021104813,274.910308837891,0.0,-353.981597900391,0.98176896572113,-0.0235251765698195,2.0,-16.904468536377,0.617419898509979,443.658996582031,0.795005857944489
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,154.16178894043,-100.587646484375,0.0169048793613911,122.772094726562,177.930709838867,9.27002334594727,377.584869384766,1.5904313325882,32.361515045166,-3.673015832901,15.9681615829468,5.08334493637085,0.389582335948944,21.6384830474854,0.00290032173506916,0.481914192438126,0.591716170310974,546.773315429688,0.156112372875214,-0.407435864210129,324.475708007812,0.584233283996582,-223.423065185547,0.997099697589874,-0.0122147714719176,2.0,-6.69813776016235,0.408283829689026,223.888061523438,0.281130522489548
-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%29,509.117004394531,287.529998779297,0.0436260402202606,183.785842895508,45.9657821655273,20.9110145568848,636.449768066406,80.3045654296875,36.9262733459473,-7.61864519119263,36.8055725097656,10.023154258728,0.24507962167263,24.893726348877,0.167537078261375,5.50689601898193,0.200067281723022,399.019561767578,0.213337615132332,-0.265650659799576,95.897071838379,0.925866842269897,-127.33277130127,0.832462906837463,-0.0331603549420834,3.0,-15.8945579528809,0.799932718276978,383.427062988281,1.06215596199036
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,218.743270874023,-27.4367561340332,0.0616195015609264,67.9948272705078,78.4960021972656,23.584321975708,471.269439697266,135.255874633789,21.7287578582764,-13.8687314987183,59.8195953369141,9.02669143676758,0.266094893217087,8.11324214935303,0.353387296199799,7.20675468444824,0.535842418670654,247.485321044922,0.237287178635597,-0.659783065319061,205.088973999023,3.43268656730652,-252.526153564453,0.646612703800201,-0.0946730375289917,3.0,-36.2352714538574,0.464157551527023,177.652221679688,0.571517467498779
-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%2C9H2,550.538024902344,126.71216583252,0.0346226133406162,228.141754150391,150.201583862305,21.2962379455566,912.995544433594,27.7262077331543,44.0042724609375,-19.6971263885498,53.3190765380859,13.099235534668,0.247503951191902,25.0737266540527,0.0450762137770653,3.11549520492554,0.396998107433319,587.369995117188,0.0831072181463242,-0.589269578456879,244.192016601562,1.74657678604126,-362.457489013672,0.954923808574677,-0.0520615130662918,3.0,-32.0228385925293,0.603001892566681,370.904174804688,0.895043790340424
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,38.0868453979492,20.877420425415,0.0275636222213507,55.83447265625,49.0724143981934,8.92767333984375,71.5610275268555,0.0,7.70037889480591,-5.56954145431519,26.1232776641846,2.89161396026611,0.631549954414368,3.69962096214294,0.0,52.8239517211914,0.467771142721176,323.893341064453,0.369666755199432,-0.103349409997463,151.507949829102,10.6474771499634,-33.4741859436035,1.0,-0.0530903302133083,0.0,-17.1956043243408,0.532228827476501,172.385375976562,0.117590703070164
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,126.450759887695,-13.8794584274292,0.0302119590342045,80.323371887207,85.9835205078125,12.3206615447998,261.812133789062,0.0,24.9715518951416,-7.36333465576172,30.3765716552734,5.02445697784424,0.197343394160271,8.90844917297363,0.0,9.40807342529297,0.517017185688019,407.807434082031,0.208939373493195,-0.331924736499786,210.843444824219,1.14332985877991,-135.361373901367,1.0,-0.0442755818367004,0.0,-18.0559101104736,0.482982814311981,196.963989257812,0.310074687004089
-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%29,386.634979248047,116.386367797852,0.0531082823872566,140.094100952148,84.8892440795898,25.1905364990234,620.914306640625,81.2895126342773,29.94313621521,-11.5640306472778,49.570556640625,11.9484786987305,0.256106972694397,15.4188632965088,0.171379685401917,4.71168899536133,0.37731346487999,393.034576416016,0.168443113565445,-0.493922472000122,178.968856811523,5.842848777771,-234.279327392578,0.828620314598083,-0.0513994991779327,5.0,-24.3800201416016,0.622686564922333,295.355224609375,0.815128326416016
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,92.1445083618164,-204.855407714844,0.0341731496155262,54.9492111206055,147.011260986328,15.3574180603027,338.668151855469,0.0,23.6399993896484,-18.4646244049072,56.4446907043457,6.90162563323975,0.16666667163372,2.51999998092651,0.0,9.8576192855835,0.727920949459076,449.400115966797,0.16666667163372,-0.548561573028564,327.127746582031,0.849113583564758,-246.523635864258,1.0,-0.091426931321621,0.0,-41.087272644043,0.272079050540924,122.272354125977,0.205038905143738
-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%29,1516.68188476562,57.6492576599121,0.0466850437223911,356.775085449219,309.711029052734,38.1130142211914,2833.29028320312,194.806442260742,49.543514251709,-59.8598289489746,111.435966491699,31.114933013916,0.0964939370751381,35.7324829101562,0.238620519638062,2.10499691963196,0.464692413806915,621.579528808594,0.101156875491142,-1.61272799968719,379.368377685547,0.171787366271019,-1316.60852050781,0.761379480361938,-0.0898140668869019,9.0,-73.3229522705078,0.535307586193085,437.017639160156,1.85780000686646
-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%2C1-2H3,1015.95361328125,-166.256759643555,0.056813683360815,447.761962890625,619.520812988281,58.6938629150391,2421.62109375,212.870895385742,60.5060653686523,-73.461311340332,129.801940917969,60.6362648010254,0.13219778239727,30.2499332427979,0.206051856279373,2.40949940681458,0.580465495586395,820.222900390625,0.184516087174416,-1.36063873767853,599.67529296875,12.6268539428711,-1405.66735839844,0.793948113918304,-0.0688302218914032,3.0,-71.1080703735352,0.419534534215927,433.418518066406,0.98340892791748
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,60.1124267578125,-50.7433662414551,0.02847545966506,52.3236122131348,70.0765533447266,9.96234893798828,140.620468139648,0.0,17.5871715545654,-7.23769092559814,30.6498985290527,3.48540091514587,0.324440598487854,5.21282815933228,0.0,23.2880554199219,0.572520077228546,349.857360839844,0.180951297283173,-0.23011676967144,200.300354003906,0.921889185905457,-80.508041381836,1.0,-0.059131383895874,0.0,-20.6875495910645,0.427479922771454,149.556991577148,0.171819821000099
-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%29,212.540512084961,-150.156509399414,0.0263435188680887,73.5876159667969,143.559051513672,12.2758159637451,627.177001953125,115.665618896484,29.4535503387451,-23.9629802703857,63.6996269226074,5.72040748596191,0.245290100574493,11.786449432373,0.248214825987816,0.461048513650894,0.66111558675766,350.324371337891,0.214238375425339,-0.889797031879425,308.0732421875,0.323400378227234,-414.636505126953,0.751785159111023,-0.110353901982307,2.0,-51.4238128662109,0.33888441324234,157.916732788086,0.456105321645737
-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%2C1-2H3,817.516723632812,108.599021911621,0.0319631509482861,271.567626953125,197.212554931641,21.8843784332275,1411.19775390625,107.044540405273,52.3634796142578,-28.1483631134033,62.9963684082031,14.9836921691895,0.161188200116158,28.3505191802979,0.156343519687653,0.959405541419983,0.420693039894104,577.630676269531,0.141150578856468,-0.867098808288574,288.038116455078,0.18643781542778,-593.681091308594,0.843656480312347,-0.0600459724664688,4.0,-41.1119918823242,0.579306960105896,396.637145996094,1.1940211057663
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,158.302474975586,235.844635009766,0.0390850305557251,93.2424087524414,15.477915763855,12.8874158859253,184.580123901367,8.98299121856689,20.3283081054688,-1.60227870941162,17.7468166351318,4.2493371963501,0.58500200510025,13.5516910552979,0.0272436700761318,5.25506830215454,0.142364501953125,320.744659423828,0.211803749203682,-0.079695038497448,46.9415130615234,5.46333122253418,-26.2776584625244,0.972756326198578,-0.0147376181557775,1.0,-4.85940027236938,0.857635498046875,282.7861328125,0.48010066151619
-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%29,386.926483154297,-82.9812927246094,0.0360083691775799,177.393280029297,230.382949829102,22.9939918518066,889.432922363281,96.2568664550781,27.2959308624268,-29.6452178955078,69.4181137084961,14.6833562850952,0.217134490609169,18.0040702819824,0.150737315416336,12.6559791564941,0.564973950386047,542.316711425781,0.2974873483181,-0.786920130252838,360.777435302734,0.418693661689758,-502.506408691406,0.849262654781342,-0.0726997181773186,4.0,-46.4241218566895,0.435026049613953,277.796142578125,0.605923116207123
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,399.422332763672,137.151397705078,0.039303932338953,136.211288452148,73.4163665771484,17.9953498840332,614.706481933594,130.851028442383,27.4759292602539,-16.5643730163574,54.1738624572754,8.23919105529785,0.234716936945915,16.6800708770752,0.285793840885162,5.02672290802002,0.350222706794739,327.000091552734,0.218195930123329,-0.470205634832382,160.349868774414,1.22829222679138,-215.2841796875,0.714206159114838,-0.0790180712938309,4.0,-36.1785125732422,0.649777293205261,297.501251220703,0.87238472700119
-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%29,596.891723632812,-145.017532348633,0.0310362260788679,179.182220458984,277.144378662109,20.965576171875,1520.11499023438,116.102493286133,46.8309288024902,-42.7645378112793,84.2717208862305,14.162654876709,0.152720645070076,25.929069519043,0.171871408820152,3.98396849632263,0.607337772846222,559.4169921875,0.185181498527527,-1.36668634414673,410.268524169922,0.0,-923.223266601562,0.828128576278687,-0.0937147587537766,4.0,-63.3061447143555,0.392662227153778,265.2509765625,0.883603990077972
-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%2C1-3H3,947.764343261719,343.346954345703,0.0361689664423466,359.504913330078,121.40242767334,25.0822677612305,1267.81811523438,23.3241901397705,65.0762023925781,-10.4931669235229,40.2135543823242,17.3939208984375,0.20518159866333,36.357795715332,0.0336337946355343,0.771320760250092,0.252444535493851,670.150634765625,0.0453237965703011,-0.461521804332733,175.063934326172,0.136835739016533,-320.053741455078,0.966366231441498,-0.021819518879056,1.0,-15.1312875747681,0.747555434703827,518.410888671875,1.36668884754181
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,84.8960952758789,-155.336700439453,0.0279187709093094,37.5586395263672,93.8738021850586,10.1215629577637,297.084808349609,17.9659824371338,21.3911724090576,-12.1341876983643,43.5918464660645,3.6694324016571,0.365066587924957,5.80882787704468,0.0495563931763172,6.55878019332886,0.714236199855804,344.570129394531,0.15909019112587,-0.585289895534515,258.936401367188,1.05066609382629,-212.188720703125,0.950443625450134,-0.0923226177692413,1.0,-33.4702835083008,0.285763829946518,103.599708557129,0.234172791242599
-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%29,1247.11096191406,208.576522827148,0.0486746430397034,272.018676757812,138.396865844727,31.182767868042,1881.61242675781,176.083450317383,53.0762748718262,-30.6714935302734,79.0593414306641,19.9768295288086,0.113970197737217,37.4797248840332,0.274856895208359,3.86243271827698,0.337211579084396,464.553344726562,0.0998442396521568,-0.99042308330536,216.030151367188,0.207237794995308,-634.50146484375,0.725143074989319,-0.074732780456543,9.0,-47.8765716552734,0.662788450717926,424.606658935547,1.94667387008667
-InChI%3D1S%2FCClN%2Fc2-1-3,19.051441192627,-74.307861328125,0.0875321328639984,15.5993556976318,31.7725219726562,19.051441192627,57.8551139831543,133.875015258789,5.03999996185303,-3.73949337005615,36.2326011657715,4.14656162261963,0.887264966964722,1.08000004291534,0.615090787410736,55.1910171508789,0.670704305171967,83.7758026123047,1.0,-0.178284078836441,145.979339599609,71.6714782714844,-38.8036727905273,0.384909212589264,-0.0789391025900841,1.0,-17.1811599731445,0.329295694828033,71.6714782714844,0.0875321328639984
-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,,,,
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,95.7862167358398,43.3946228027344,0.0333030298352242,71.3754119873047,55.8944244384766,11.8808212280273,170.796859741211,0.0,19.4143447875977,-3.62357592582703,22.0380363464355,4.23847103118896,0.20497927069664,8.74565601348877,0.0,4.93143606185913,0.439180463552475,356.748992919922,0.130218967795372,-0.210261672735214,156.677185058594,1.80908608436584,-75.0106353759766,1.0,-0.0284716002643108,0.0,-10.1572141647339,0.560819566249847,200.071807861328,0.268497496843338
-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%2C1-3H3,871.746704101562,267.169219970703,0.0303045958280563,400.282257080078,194.274688720703,23.3671207427979,1294.84387207031,91.0835037231445,48.5154457092285,-27.8388500213623,59.4710578918457,18.0178070068359,0.187507718801498,30.2825546264648,0.118125319480896,3.54576444625854,0.326755404472351,679.99169921875,0.164692342281342,-0.548710763454437,251.952972412109,1.49165332317352,-423.097229003906,0.881874680519104,-0.0468228496611118,4.0,-36.1039390563965,0.673244595527649,519.122192382812,1.13055992126465
-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%29,684.968200683594,207.233413696289,0.0386362746357918,239.842544555664,116.18962097168,23.0536594390869,1016.79504394531,92.9960021972656,40.2594795227051,-17.8845691680908,53.026912689209,13.7557573318481,0.191090866923332,25.4205188751221,0.155854612588882,3.93460273742676,0.326345860958099,503.688323974609,0.164804816246033,-0.55611789226532,194.725448608398,0.98993182182312,-331.826843261719,0.84414541721344,-0.0502330139279366,5.0,-29.9732513427734,0.673654139041901,401.958862304688,1.14795744419098
-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%29,325.070404052734,24.3055286407471,0.0361342541873455,119.936546325684,108.324180603027,17.2637329101562,618.667175292969,77.2025680541992,30.6719303131104,-17.8139781951904,54.549690246582,8.24803161621094,0.257811635732651,15.6680698394775,0.161590620875359,9.00151634216309,0.474563390016556,400.563842773438,0.187083840370178,-0.614519536495209,226.730438232422,0.353012084960938,-293.596801757812,0.83840936422348,-0.0780422315001488,2.0,-37.2859573364258,0.525436639785767,251.03596496582,0.680396139621735
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,272.412231445312,302.39306640625,0.0342285186052322,130.257690429688,15.005425453186,13.0456514358521,303.793579101562,41.9245223999023,31.7378597259521,-3.43520212173462,22.0587596893311,4.97214126586914,0.492011576890945,21.8641395568848,0.109999425709248,9.80835151672363,0.103298239409924,339.20947265625,0.263627767562866,-0.0823367685079575,39.3704719543457,5.79699420928955,-31.3813419342041,0.890000581741333,-0.0236481372267008,1.0,-9.013108253479,0.896701753139496,341.763519287109,0.714741349220276
-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%2C1-2H3,507.688049316406,93.2263412475586,0.0298368576914072,194.05387878418,140.158676147461,17.2490215301514,874.374328613281,27.6816120147705,39.7507247924805,-16.7805519104004,46.2755355834961,9.97185230255127,0.203916251659393,26.6932773590088,0.0478828512132168,0.975626945495605,0.419369876384735,550.429565429688,0.197927236557007,-0.634283244609833,242.442428588867,1.04673397541046,-366.686248779297,0.952117145061493,-0.0502092242240906,3.0,-29.0265140533447,0.580630123615265,335.668762207031,0.878184080123901
-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%29,906.2275390625,202.799652099609,0.033745639026165,385.764190673828,227.01252746582,26.4161052703857,1439.51965332031,44.7465286254883,44.9636878967285,-25.898889541626,59.5010185241699,20.6785411834717,0.187189534306526,24.336311340332,0.0571621097624302,4.11015892028809,0.370465308427811,738.054016113281,0.226950168609619,-0.681261777877808,290.000457763672,0.0,-533.292114257812,0.94283789396286,-0.0422648042440414,2.0,-33.0849151611328,0.629534661769867,492.800109863281,1.15767359733582
-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%29,465.173645019531,-52.6664695739746,0.0495481714606285,150.313400268555,180.610290527344,28.5030651092529,1024.10681152344,183.030517578125,37.7391357421875,-27.5649185180664,76.42041015625,16.3966636657715,0.193226426839828,15.6028633117676,0.318170249462128,5.75600099563599,0.54577624797821,392.229156494141,0.183146074414253,-0.971618950366974,313.963073730469,3.51917481422424,-558.933166503906,0.681829750537872,-0.0832969024777412,4.0,-47.9173469543457,0.45422375202179,261.296600341797,0.808632433414459
-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%29,707.268920898438,287.623382568359,0.0303325895220041,256.746215820312,87.8938751220703,17.8070678710938,949.393676757812,16.552267074585,41.336238861084,-7.69753789901733,30.9190673828125,10.4538269042969,0.175758108496666,31.3837604522705,0.028195159509778,0.186354130506516,0.255030900239944,570.50830078125,0.0939654260873795,-0.412435710430145,149.71858215332,0.508274793624878,-242.124740600586,0.971804857254028,-0.0223350040614605,5.0,-13.1119995117188,0.744969069957733,437.341949462891,1.20476317405701
-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%2C1-5H3,888.946594238281,342.348327636719,0.0361088439822197,323.635498046875,100.641586303711,23.5200576782227,1165.38415527344,69.314208984375,44.7106513977051,-16.099365234375,48.236385345459,15.3201551437378,0.209462150931358,30.6853466033936,0.106413684785366,2.8513867855072,0.23720720410347,582.051330566406,0.156036093831062,-0.424396902322769,154.508605957031,0.323870241641998,-276.437530517578,0.893586337566376,-0.0379454009234905,5.0,-24.7163276672363,0.762792766094208,496.856964111328,1.36474299430847
-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%29,579.557373046875,250.376098632812,0.0472099296748638,201.039627075195,70.5564270019531,24.6033973693848,782.957580566406,92.8330154418945,34.2658958435059,-10.2035007476807,44.182258605957,12.8220310211182,0.21660353243351,22.9341049194336,0.178131505846977,4.75600814819336,0.259784430265427,428.315765380859,0.18855020403862,-0.39029198884964,135.386352539062,0.818291664123535,-203.400192260742,0.821868479251862,-0.0375686623156071,4.0,-19.5788631439209,0.740215539932251,385.762451171875,1.11207664012909
-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%29,678.571594238281,190.224624633789,0.0398721694946289,334.553344726562,195.995986938477,29.0424156188965,1076.10852050781,80.2711639404297,43.1050682067871,-18.6175765991211,54.6023788452148,21.1541519165039,0.200762391090393,34.1209335327148,0.110203824937344,2.22410178184509,0.369420826435089,648.117004394531,0.265532582998276,-0.545776128768921,269.081756591797,5.37325763702393,-397.536895751953,0.889796197414398,-0.0350911319255829,3.0,-25.559965133667,0.630579173564911,459.306396484375,0.931607067584991
-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%2C13H2,713.902954101562,141.448089599609,0.0414157472550869,271.830444335938,177.061111450195,27.7482891082764,1178.9150390625,75.7516555786133,54.0226516723633,-23.7438488006592,63.1872024536133,18.591178894043,0.164487555623055,26.0173473358154,0.113063231110573,2.37867832183838,0.394440740346909,594.242065429688,0.081189252436161,-0.694054484367371,264.272796630859,0.183199405670166,-465.012115478516,0.886936783790588,-0.052894402295351,4.0,-35.4389152526855,0.605559289455414,405.720886230469,1.06553685665131
-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%29,599.432067871094,-178.217361450195,0.033290408551693,192.201751708984,319.713104248047,23.8186950683594,1596.5419921875,135.823760986328,41.8937225341797,-46.1005859375,88.251579284668,17.0418548583984,0.148889571428299,22.1642761230469,0.189835250377655,0.686913371086121,0.62454354763031,579.658508300781,0.187391191720963,-1.39361941814423,446.849792480469,2.71676540374756,-997.109985351562,0.810164749622345,-0.0900551825761795,3.0,-64.4328842163086,0.375456482172012,268.632446289062,0.837801396846771
-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%29,188.162307739258,-18.6455001831055,0.0287960413843393,79.2186508178711,86.8162002563477,11.7336311340332,394.370544433594,65.9130859375,28.1031360626221,-13.3655710220337,44.5346908569336,4.78114652633667,0.359549582004547,11.9988632202148,0.161760315299034,12.4308309555054,0.522879362106323,341.560668945312,0.226403653621674,-0.50606507062912,213.059616088867,3.74135875701904,-206.208221435547,0.838239669799805,-0.0804985910654068,2.0,-32.8010597229004,0.477120608091354,194.414123535156,0.461777746677399
-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%2C1-3H3,951.850891113281,116.455116271973,0.0329434797167778,293.820709228516,211.072555541992,23.4082660675049,1635.63391113281,52.6717376708984,54.9480667114258,-29.0276546478271,64.2601547241211,16.6329402923584,0.136350870132446,31.0859336853027,0.0741272419691086,0.368896216154099,0.418053805828094,657.886657714844,0.181009367108345,-0.962317764759064,297.051635742188,0.0,-683.782958984375,0.92587274312973,-0.057492658495903,2.0,-40.8518905639648,0.581946194171906,413.506774902344,1.33958148956299
-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%29,644.454895019531,357.526702880859,0.0402981527149677,235.578063964844,45.8955421447754,21.3798160552979,770.008239746094,65.6694259643555,38.7982406616211,-8.88094997406006,38.1192436218262,11.3428659439087,0.259942978620529,27.7837600708008,0.123778253793716,6.8624701499939,0.163054510951042,464.871459960938,0.145979359745979,-0.236651539802551,86.507080078125,3.10987591743469,-125.553314208984,0.876221716403961,-0.0315516255795956,4.0,-16.7394256591797,0.836945474147797,444.033782958984,1.21471297740936
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,948.908081054688,387.010711669922,0.0238530021160841,492.820831298828,176.25700378418,19.5110816955566,1288.28430175781,45.6457633972168,52.5774459838867,-16.1308460235596,39.2316246032715,15.9595146179199,0.20419605076313,44.3945541381836,0.0558035895228386,1.00604200363159,0.263432741165161,772.326049804688,0.139213547110558,-0.414899706840515,215.480545043945,1.31396222114563,-339.376251220703,0.94419640302658,-0.0241090729832649,4.0,-19.7205410003662,0.736567258834839,602.491271972656,1.16007435321808
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,1696.95629882812,191.261352539062,0.0317506864666939,725.501708984375,512.678405761719,35.3301124572754,2896.11669921875,168.387191772461,73.2429656982422,-56.5823211669922,86.1798629760742,39.3130683898926,0.132708176970482,42.9170379638672,0.151327252388,0.767213761806488,0.414058029651642,944.348205566406,0.101643837988377,-1.07766890525818,460.737030029297,0.882251024246216,-1199.16040039062,0.848672747612,-0.0456979721784592,4.0,-50.8497505187988,0.585941970348358,651.998413085938,1.52503132820129
-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,296.680114746094,-227.186889648438,0.0235327556729317,184.988159179688,351.372161865234,17.2345962524414,860.203430175781,9.43459510803223,38.7343444824219,-28.4953861236572,56.1432495117188,12.6220359802246,0.110368110239506,12.2256555557251,0.0128823462873697,6.85696506500244,0.655104696750641,722.931640625,0.17470882833004,-0.76945561170578,479.776580810547,0.593390583992004,-563.523315429688,0.987117648124695,-0.0531273186206818,4.0,-38.9086532592773,0.344895303249359,252.58967590332,0.405098021030426
-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%29,482.138549804688,-41.7204246520996,0.0247353687882423,187.874710083008,214.333755493164,15.6871480941772,1032.17834472656,86.393180847168,45.2342758178711,-25.1662445068359,55.3690795898438,9.94877529144287,0.163239359855652,29.985725402832,0.136224076151848,0.0,0.532892227172852,547.805908203125,0.146517500281334,-0.867298364639282,337.959747314453,0.117836363613605,-550.039794921875,0.863775908946991,-0.06257014721632,4.0,-39.6819305419922,0.467107772827148,296.239318847656,0.760232150554657
-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%2C1-2H3,680.29052734375,-26.6965599060059,0.0277635660022497,326.640716552734,348.577728271484,22.8137874603271,1406.26904296875,68.5451278686523,57.0618591308594,-37.6993789672852,68.6925888061523,18.7464714050293,0.181485533714294,27.494140625,0.0834169760346413,3.24581933021545,0.516244351863861,753.171630859375,0.155457153916359,-0.883489906787872,424.206665039062,0.0880005210638046,-725.978454589844,0.916583001613617,-0.0558328628540039,2.0,-45.8787994384766,0.483755618333817,397.510101318359,0.827889323234558
-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%2C1-3H3,856.329956054688,194.394927978516,0.0354058295488358,393.624237060547,239.006271362305,28.1611156463623,1376.28833007812,41.4399566650391,51.7786178588867,-23.6900634765625,57.945671081543,22.3988075256348,0.223851352930069,30.8233814239502,0.0521007776260376,3.20664143562317,0.377797573804855,753.940795898438,0.121711544692516,-0.653722643852234,300.492889404297,0.339256107807159,-519.958374023438,0.947899222373962,-0.0374469198286533,4.0,-29.7845573425293,0.622202455997467,494.887817382812,1.07662904262543
-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%2C6H2,597.669799804688,138.980239868164,0.0462009310722351,175.817260742188,102.497482299805,24.3735523223877,946.097778320312,49.6509971618652,40.3858947753906,-16.3353176116943,55.3377265930176,12.8584003448486,0.190614104270935,23.0501041412354,0.0941152274608612,1.23769187927246,0.368279010057449,477.904449462891,0.118254959583282,-0.660457491874695,194.28759765625,0.0,-348.427947998047,0.905884802341461,-0.0586936846375465,5.0,-30.9641723632812,0.631720960140228,333.267852783203,1.13290429115295
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,104.49747467041,121.482696533203,0.0280097611248493,70.0576553344727,31.3684864044189,8.92040061950684,151.286483764648,16.3753471374512,15.7451372146606,-3.96692895889282,21.3764247894287,2.84092211723328,0.455862015485764,11.3928632736206,0.0514180473983288,7.46489906311035,0.309274196624756,302.099365234375,0.215010657906532,-0.146915912628174,98.4960098266602,6.09828090667725,-46.7890014648438,0.94858193397522,-0.039111502468586,0.0,-12.4560251235962,0.690725803375244,219.978698730469,0.328118592500687
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,368.386535644531,306.497436523438,0.025067787617445,203.831619262695,49.549934387207,12.6183776855469,457.938568115234,28.6351585388184,38.1646537780762,-5.34351968765259,23.2338638305664,6.35171508789062,0.293951064348221,28.1753463745117,0.0568868778645992,6.56317186355591,0.195554628968239,474.735046386719,0.28730434179306,-0.177904859185219,98.4363708496094,1.35530006885529,-89.5520095825195,0.943113148212433,-0.0210888274013996,2.0,-10.6154870986938,0.804445385932922,404.933807373047,0.731840193271637
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,18.9705429077148,-178.969955444336,0.0297142062336206,16.2471618652344,68.2801284790039,8.63898277282715,98.6959228515625,22.0140552520752,9.83679294586182,-7.61916828155518,34.8454856872559,2.51166152954102,0.36738058924675,3.22320699691772,0.0757184252142906,24.3019962310791,0.807787954807281,268.721710205078,0.710292398929596,-0.274219363927841,234.852874755859,15.6364164352417,-79.7253799438477,0.924281597137451,-0.0901385545730591,0.0,-26.2065029144287,0.192212015390396,55.8829116821289,0.0652501136064529
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,60.636100769043,-216.080963134766,0.0151340449228883,29.1722297668457,109.694396972656,5.63967370986938,288.641998291016,8.42339515686035,22.3803787231445,-11.2053661346436,35.7092361450195,2.10161375999451,0.294045507907867,6.27962112426758,0.0226041525602341,2.47686171531677,0.789926290512085,364.224731445312,0.399980425834656,-0.611853063106537,294.364562988281,0.0,-228.005889892578,0.977395832538605,-0.0806915685534477,1.0,-30.0695629119873,0.210073724389076,78.283576965332,0.162716761231422
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,706.365661621094,222.45979309082,0.029440013691783,281.515838623047,137.512313842773,19.057222366333,1051.40478515625,79.9272537231445,45.9102745056152,-19.2570095062256,48.8058700561523,12.3361940383911,0.149421900510788,36.2257270812988,0.12347336858511,5.62559366226196,0.328169614076614,567.396606445312,0.230469509959221,-0.533023953437805,212.432022094727,1.65253388881683,-345.039093017578,0.876526653766632,-0.0459563620388508,4.0,-29.748649597168,0.671830356121063,434.891815185547,1.09120905399323
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,248.230560302734,96.8954696655273,0.0467076376080513,74.8445816040039,41.7576217651367,15.9492874145508,386.724456787109,86.1106491088867,21.8203449249268,-8.54679107666016,40.978645324707,5.446213722229,0.317501068115234,11.6196556091309,0.252175837755203,10.7691049575806,0.3581203520298,255.360000610352,0.260947048664093,-0.405580669641495,122.287590026855,2.00236940383911,-138.493896484375,0.747824192047119,-0.0732987150549889,2.0,-25.0293598175049,0.641879618167877,219.183059692383,0.726945519447327
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,19.4246025085449,-177.456848144531,0.0306878555566072,15.3747186660767,65.9949340820312,8.75382328033447,102.80339050293,20.6932125091553,8.96679306030273,-7.92803478240967,36.5467529296875,2.49706029891968,0.333333343267441,2.35320711135864,0.0725431963801384,22.7199974060059,0.811050951480865,264.560455322266,0.712559044361115,-0.292296975851059,231.355255126953,14.745135307312,-83.3787841796875,0.927456796169281,-0.0974323302507401,0.0,-27.7929286956787,0.188949048519135,53.8984069824219,0.0680958852171898
-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%29,505.539764404297,145.812896728516,0.041591715067625,168.304275512695,93.6719589233398,21.288143157959,786.904602050781,123.136566162109,39.3591003417969,-14.8410196304321,50.2837867736816,10.8960409164429,0.196721315383911,24.4208984375,0.240578100085258,3.81240010261536,0.357559025287628,388.699584960938,0.160878926515579,-0.549716591835022,183.011627197266,0.485199421644211,-281.364837646484,0.75942188501358,-0.0566502511501312,6.0,-28.9956455230713,0.642440974712372,328.824523925781,0.987698435783386
-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%2C1-4H3,766.693908691406,-107.958778381348,0.0170526225119829,303.874145507812,394.06591796875,14.2462396621704,1760.94738769531,119.660293579102,48.3576889038086,-47.4808540344238,71.0804061889648,11.9017086029053,0.133343547582626,31.3023128509521,0.143232315778732,2.79493999481201,0.564612865447998,715.767761230469,0.205865442752838,-1.19011270999908,471.693420410156,0.0,-994.253540039062,0.85676771402359,-0.0680299922823906,3.0,-56.8341636657715,0.435387134552002,363.734649658203,0.917725801467896
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,67.7914505004883,-237.937942504883,0.0105708846822381,25.5875282287598,114.71044921875,3.95946979522705,371.704650878906,0.0,27.6407585144043,-18.9724769592285,54.6116714477539,1.48307371139526,0.16666667163372,9.07924175262451,0.0,8.7852897644043,0.817620098590851,374.563720703125,0.108260042965412,-0.811379194259644,306.250823974609,0.0,-303.913208007812,1.0,-0.135229870676994,0.0,-50.6522026062012,0.182379886507988,68.3128814697266,0.180987775325775
-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%29,606.280883789062,95.110740661621,0.0266654565930367,224.336898803711,164.991424560547,16.6382255554199,1052.17785644531,98.164810180664,52.8066520690918,-24.1398811340332,55.326301574707,10.3816165924072,0.198829129338264,29.9153461456299,0.15732504427433,6.84021282196045,0.423784792423248,525.796997070312,0.159634932875633,-0.714622259140015,264.425537109375,0.80826884508133,-445.89697265625,0.842674970626831,-0.062003917992115,4.0,-38.6880760192871,0.576215207576752,359.536254882812,0.97166347503662
-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%29,594.7880859375,164.925689697266,0.0611055940389633,171.062149047852,87.2410736083984,31.0560264587402,898.127868652344,199.217620849609,25.7939300537109,-22.8691520690918,76.0531921386719,15.7837724685669,0.193743988871574,16.1480693817139,0.391979038715363,6.67078876495361,0.337746739387512,309.017791748047,0.148540437221527,-0.596848964691162,171.654861450195,0.616624355316162,-303.339752197266,0.608020961284637,-0.0885360687971115,5.0,-44.9971656799316,0.662253260612488,336.580535888672,1.17030036449432
-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%2C1-2H3,309.074920654297,343.115936279297,0.0238771047443151,206.205261230469,36.99609375,11.7751016616821,364.527252197266,34.544864654541,34.8314476013184,-5.56381702423096,23.0571994781494,5.80694437026978,0.405153214931488,25.0085544586182,0.0700487643480301,13.9959621429443,0.152121245861053,458.609619140625,0.175294801592827,-0.112444154918194,75.0192794799805,0.589868009090424,-55.4523429870605,0.929951250553131,-0.0228774100542068,1.0,-11.2820978164673,0.847878754138947,418.135223388672,0.626730382442474
-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%29,709.678833007812,218.52685546875,0.0350757502019405,350.112518310547,189.575164794922,25.7678508758545,1093.94812011719,38.4354209899902,35.522274017334,-17.9232864379883,50.165412902832,18.9299488067627,0.174198925495148,24.7177257537842,0.0523191168904305,1.38525712490082,0.351268291473389,696.198974609375,0.117292188107967,-0.523075520992279,258.053771972656,2.33862376213074,-384.269287109375,0.94768089056015,-0.0332104787230492,5.0,-24.3975601196289,0.648731708526611,476.580627441406,0.966029942035675
-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%2C1-2H3,694.319274902344,6.26397562026978,0.0278529059141874,267.961730957031,263.395660400391,20.3031711578369,1376.80737304688,105.668449401855,60.9950675964355,-33.0243263244629,65.6075973510742,14.7998476028442,0.164063066244125,28.8009338378906,0.144961267709732,2.29411387443542,0.495703369379044,623.274230957031,0.141532972455025,-0.936271250247955,361.33935546875,0.427298009395599,-682.488037109375,0.85503876209259,-0.0621508732438087,3.0,-45.3044242858887,0.504296600818634,367.603332519531,0.952501893043518
-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%2C1-2H3,558.1875,17.2723693847656,0.0225632395595312,185.924621582031,175.540130615234,13.5654573440552,1085.19848632812,19.8803901672363,43.4944801330566,-25.7823104858398,56.4488220214844,8.15581607818604,0.166205540299416,26.0255184173584,0.0330667831003666,3.3042311668396,0.485635548830032,581.338989257812,0.231726557016373,-0.876570105552673,291.973510742188,0.0,-527.010925292969,0.966933190822601,-0.0713273137807846,2.0,-42.8833656311035,0.514364421367645,309.245880126953,0.92842561006546
-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%2C1-2H3,683.594543457031,230.505294799805,0.0425966940820217,250.99250793457,112.097122192383,25.6674537658691,988.8984375,124.1708984375,41.0995178222656,-19.78515625,58.5021171569824,15.4664173126221,0.197826385498047,27.1864833831787,0.206069111824036,1.41410160064697,0.308731257915497,478.398284912109,0.14735908806324,-0.506670236587524,186.031951904297,0.778553068637848,-305.303863525391,0.793930888175964,-0.0544911101460457,5.0,-32.8346633911133,0.691268742084503,416.537231445312,1.13446652889252
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,157.168792724609,71.0936431884766,0.059483990073204,61.9518356323242,39.3267822265625,18.9303646087646,256.938903808594,94.3027038574219,17.1295509338379,-8.4826602935791,45.5850257873535,6.02445650100708,0.446386635303497,6.9924488067627,0.296322911977768,22.5902633666992,0.388302892446518,223.940322875977,0.269748449325562,-0.313502937555313,123.574684143066,5.93158388137817,-99.7701263427734,0.70367705821991,-0.083755686879158,1.0,-26.6546630859375,0.61169707775116,194.668334960938,0.493864059448242
-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%2C1H3,332.390777587891,26.4409446716309,0.0294138453900814,109.546028137207,97.5143661499023,13.3844432830811,628.2744140625,81.4758377075195,34.6139297485352,-13.760648727417,43.6250419616699,6.09044218063354,0.22805443406105,19.44407081604,0.179052472114563,0.428652256727219,0.470946490764618,373.563049316406,0.200327754020691,-0.65023809671402,214.298980712891,0.674104034900665,-295.883636474609,0.820947527885437,-0.06645717471838,4.0,-30.2405986785889,0.529053509235382,240.73991394043,0.730466723442078
-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%2C1-3H3,848.367004394531,307.132598876953,0.0358224399387836,305.863220214844,108.224479675293,23.0516128540039,1148.54724121094,94.9380264282227,42.0502738952637,-19.6539993286133,53.5941276550293,14.8336315155029,0.209937706589699,28.0657253265381,0.147534653544426,2.21813011169434,0.261356443166733,548.558410644531,0.198774933815002,-0.466483056545258,168.181945800781,0.150028884410858,-300.180206298828,0.852465331554413,-0.0474633723497391,6.0,-30.5425128936768,0.73864358663559,475.314514160156,1.31837093830109
-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%29,530.470031738281,-17.3823661804199,0.0269697401672602,245.565856933594,257.899566650391,19.1364593505859,1087.58325195312,95.5557327270508,43.0394821166992,-33.780086517334,66.7440185546875,13.5783319473267,0.233754083514214,20.7445182800293,0.134670317173004,12.1091756820679,0.512248814105988,613.997253417969,0.142971158027649,-0.785160839557648,363.467681884766,0.113861337304115,-557.113220214844,0.865329682826996,-0.0670951455831528,2.0,-47.6075592041016,0.487751185894012,346.085296630859,0.747611522674561
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,150.572906494141,139.852661132812,0.0406124927103519,75.1462249755859,29.8332195281982,13.1586637496948,210.350677490234,56.3760185241699,21.5499305725098,-4.76571321487427,27.8674144744873,4.26347732543945,0.555112063884735,10.9320697784424,0.173997208476067,19.1130332946777,0.284181535243988,267.629302978516,0.335458278656006,-0.184496283531189,92.0763244628906,7.36165571212769,-59.7777786254883,0.826002776622772,-0.0453966297209263,0.0,-14.7087497711182,0.715818464756012,231.929000854492,0.46472355723381
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,329.228973388672,118.837646484375,0.0511359348893166,137.661483764648,81.9685745239258,23.9647045135498,525.263671875,72.5707931518555,33.5147247314453,-11.7879228591919,49.1177978515625,11.2309885025024,0.269789904356003,12.0252771377563,0.154851689934731,5.13309574127197,0.37321200966835,396.076263427734,0.110724419355392,-0.41829925775528,174.904708862305,3.31410717964172,-196.034713745117,0.84514832496643,-0.0536717213690281,3.0,-25.1530933380127,0.626788020133972,293.742340087891,0.702509462833405
-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%29,307.326507568359,87.2878494262695,0.0356638357043266,121.21605682373,81.8788681030273,16.0722827911377,514.919006347656,62.5709953308105,30.0287227630615,-11.5663299560547,41.7375640869141,7.24314403533936,0.256584703922272,17.50927734375,0.138842850923538,3.93129563331604,0.403155654668808,388.089538574219,0.264469027519226,-0.460640519857407,181.686340332031,0.748547494411469,-207.592498779297,0.86115711927414,-0.0569503642618656,2.0,-25.6652812957764,0.596844375133514,268.974182128906,0.681946754455566
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,452.844085693359,276.948059082031,0.035785648971796,153.923904418945,33.8987426757812,15.5089673995972,552.574157714844,74.5704803466797,26.6231021881104,-8.37722301483154,34.8387107849121,6.72135543823242,0.273766398429871,22.0108985900879,0.172065168619156,2.47150826454163,0.180482730269432,358.814605712891,0.204412758350372,-0.230118870735168,78.2185211181641,1.87712359428406,-99.730094909668,0.827934861183167,-0.0446017757058144,4.0,-19.3297443389893,0.819517254829407,355.166564941406,1.04489994049072
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,171.006591796875,264.521575927734,0.0302427839487791,107.086250305176,14.7535266876221,10.5564117431641,194.56657409668,0.0,24.0886878967285,-0.535760045051575,12.0912961959839,3.68477416038513,0.624312400817871,20.131311416626,0.0,0.0,0.121089570224285,349.055541992188,0.0744587928056717,-0.0674963742494583,42.2669868469238,1.05254864692688,-23.5599842071533,1.0,-0.00439725071191788,0.0,-1.53488481044769,0.878910422325134,306.78857421875,0.489912241697311
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,22.0980529785156,-194.176345825195,0.0117880180478096,10.6695623397827,63.5803642272949,3.21209812164307,153.781265258789,0.0,13.5735864639282,-8.97053623199463,36.1329002380371,0.875259459018707,0.25,3.86641407012939,0.0,13.8313856124878,0.85630202293396,272.488403320312,0.354643374681473,-0.483261704444885,233.332366943359,0.0,-131.683212280273,1.0,-0.120815426111221,0.0,-32.9208030700684,0.143697962164879,39.1560249328613,0.0810972228646278
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,243.962921142578,97.6334686279297,0.0404749810695648,96.6855926513672,58.2546653747559,15.9319438934326,390.954620361328,88.677131652832,22.1719303131104,-9.31822967529297,39.6048316955566,6.27120351791382,0.326332598924637,16.448070526123,0.225283563137054,11.9515466690063,0.375981479883194,304.947387695312,0.305621832609177,-0.373431235551834,147.995513916016,2.65274477005005,-146.99169921875,0.774716436862946,-0.0601407885551453,2.0,-23.6728897094727,0.624018549919128,245.628982543945,0.619785904884338
-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%2C1-3H3,742.316345214844,118.053092956543,0.0320028178393841,266.904113769531,187.33918762207,21.5691223144531,1263.34594726562,48.9329986572266,46.3934478759766,-17.9407043457031,48.1883354187012,14.5370645523071,0.206901207566261,28.3665542602539,0.0726035013794899,1.79715502262115,0.412420362234116,625.042724609375,0.112210899591446,-0.773068785667419,277.961334228516,1.69047009944916,-521.029602050781,0.927396476268768,-0.0394958071410656,4.0,-26.6192150115967,0.587579607963562,396.014404296875,1.10139918327332
-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%2C1-2H3,714.394592285156,-159.789154052734,0.0263525694608688,333.176452636719,477.002563476562,23.719934463501,1737.18017578125,116.78978729248,59.2550659179688,-50.6719017028809,80.0158309936523,21.3502998352051,0.160559579730034,27.0609321594238,0.129752099514008,1.8061591386795,0.588761925697327,783.309631347656,0.138510793447495,-1.13630294799805,529.944274902344,0.0261358674615622,-1022.78558349609,0.870247900485992,-0.062544085085392,3.0,-56.2958946228027,0.411238044500351,370.155151367188,0.793684065341949
-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%2C1-2H3,733.975830078125,274.309539794922,0.0490005351603031,242.182388305664,85.224006652832,28.0378303527832,992.261962890625,69.965690612793,42.071102142334,-12.2509069442749,49.4482269287109,16.0430889129639,0.18721716105938,27.094898223877,0.122276090085506,1.02369260787964,0.260300368070602,502.228668212891,0.144377589225769,-0.451395839452744,148.942413330078,1.00798666477203,-258.286163330078,0.877723932266235,-0.03741804510355,6.0,-21.4103946685791,0.739699602127075,423.251953125,1.28273856639862
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,472.362731933594,304.049713134766,0.0484775044023991,166.957153320312,31.5055694580078,21.5963172912598,561.499755859375,50.2163963317871,34.0022735595703,-6.7980899810791,36.8560676574707,9.6209774017334,0.234623789787292,22.977725982666,0.112721316516399,2.14908504486084,0.158748045563698,395.275146484375,0.149167090654373,-0.200086817145348,70.7209167480469,5.70879507064819,-89.1369857788086,0.88727867603302,-0.0342537388205528,4.0,-15.2597503662109,0.841251969337463,374.770629882812,1.06031811237335
-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%2C1-3H3,889.391540527344,63.6937141418457,0.0503319762647152,272.364044189453,227.339157104492,35.579517364502,1631.75646972656,210.456420898438,48.9844818115234,-43.5543098449707,97.1929016113281,25.151050567627,0.136571735143661,32.3935203552246,0.297718703746796,2.20918369293213,0.454948365688324,496.440460205078,0.187957257032394,-1.0501743555069,321.601593017578,5.51496505737305,-742.364929199219,0.702281296253204,-0.0871603563427925,4.0,-61.6133842468262,0.545051634311676,385.295288085938,1.25816309452057
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,119.380958557129,-157.579681396484,0.0229279696941376,73.7759704589844,147.982131958008,10.7970561981201,358.838989257812,0.0,20.6723785400391,-16.7207050323486,46.304126739502,5.08446311950684,0.166287913918495,7.04762077331543,0.0,7.39241361618042,0.667313277721405,470.911987304688,0.171776577830315,-0.50849848985672,314.245849609375,1.1560583114624,-239.458038330078,1.0,-0.0754006505012512,0.0,-35.5070724487305,0.332686692476273,156.666152954102,0.253510117530823
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,292.770874023438,22.4781932830811,0.0416450649499893,102.943717956543,92.993782043457,18.4341163635254,557.244201660156,66.2688827514648,22.9055519104004,-14.1794424057007,50.4673194885254,8.15983009338379,0.227560520172119,22.6784496307373,0.149710029363632,3.13664197921753,0.474609404802322,376.37939453125,0.363705605268478,-0.597479701042175,210.085037231445,0.320574879646301,-264.473358154297,0.85029000043869,-0.0723671689629555,4.0,-32.033203125,0.525390565395355,232.563232421875,0.661407470703125
-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%29,1195.5615234375,12.408145904541,0.0409227646887302,433.477447509766,422.000885009766,37.8503112792969,2359.46997070312,60.6140213012695,65.7446517944336,-53.0123481750488,95.165870666504,35.0085372924805,0.0881693810224533,33.4753456115723,0.0655342862010002,0.682959079742432,0.493292331695557,864.306701660156,0.163326501846313,-1.25838720798492,456.256286621094,2.70688199996948,-1163.90844726562,0.934465706348419,-0.0619680769741535,4.0,-57.315559387207,0.506707668304443,468.664428710938,1.29260981082916
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,,,,,,,14.5200004577637,,,,,0.0,,,,,,,,,,,,0.0,,,,
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,67.9079513549805,4.51829767227173,0.0292602945119143,72.5339279174805,70.8231887817383,11.0786876678467,134.214263916016,0.0,12.3071718215942,-9.7576732635498,36.8500061035156,4.19467163085938,0.476484477519989,5.21282815933228,0.0,36.1017227172852,0.49403327703476,378.625305175781,0.231378927826881,-0.175123825669289,187.053497314453,11.6038112640381,-66.3063125610352,1.0,-0.0680654942989349,0.0,-25.7713184356689,0.50596672296524,191.571792602539,0.179353967308998
-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,,,,
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,82.581169128418,-185.910202026367,0.0131748272106051,40.8068237304688,113.939926147461,5.18269538879395,313.162506103516,0.0,23.7659645080566,-13.3045024871826,39.0038070678711,2.03876161575317,0.159170120954514,9.23403453826904,0.0,7.23917579650879,0.736299335956573,393.378631591797,0.168065756559372,-0.586156249046326,289.644409179688,0.475689738988876,-230.581344604492,1.0,-0.0859759747982025,0.0,-33.8211097717285,0.263700664043427,103.734214782715,0.209927946329117
-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%2C1-4H3,746.550964355469,339.147888183594,0.0227896831929684,327.748962402344,104.717811584473,14.9869976043701,985.07861328125,67.950569152832,55.6629981994629,-18.6553497314453,43.3548851013184,9.85578060150146,0.198898956179619,37.8150024414062,0.103327699005604,4.37292957305908,0.242140710353851,589.671447753906,0.0994701981544495,-0.362712353467941,159.237075805664,0.0375384427607059,-238.527648925781,0.896672308444977,-0.0431370697915554,2.0,-28.3678894042969,0.757859289646149,498.384979248047,1.13522803783417
-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%2C1-7H3,889.6298828125,474.048492431641,0.0301252603530884,362.148864746094,55.7132339477539,19.4736480712891,1026.4912109375,50.4299087524414,58.516960144043,-10.0102777481079,34.9593048095703,12.5882043838501,0.238029047846794,41.9590377807617,0.0780138447880745,2.14887881278992,0.13332924246788,595.992614746094,0.180373340845108,-0.21172109246254,86.187026977539,0.640992283821106,-136.861282348633,0.921986162662506,-0.023955937474966,3.0,-15.4856576919556,0.866670787334442,560.235534667969,1.37623584270477
-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%29,258.666931152344,67.9994049072266,0.0328027941286564,114.606712341309,84.2811279296875,14.6290111541748,448.889099121094,43.6207275390625,28.3567237854004,-9.294997215271,35.4712867736816,6.52407693862915,0.259276390075684,16.0432777404785,0.0978112444281578,7.06638956069946,0.423762083053589,402.347686767578,0.276717275381088,-0.426537334918976,188.984512329102,1.75788176059723,-190.222183227539,0.902188777923584,-0.0467348694801331,3.0,-20.8422756195068,0.576237916946411,256.983917236328,0.58001172542572
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,41.8850288391113,-42.9451141357422,0.0443972088396549,45.5895919799805,59.5121383666992,14.3933076858521,96.561279296875,0.0,7.45358610153198,-8.86285495758057,41.7314300537109,4.66622352600098,0.5,3.0264139175415,0.0,40.5810012817383,0.566233694553375,324.193969726562,0.500762104988098,-0.168652877211571,183.569549560547,26.362642288208,-54.6762466430664,1.0,-0.0843264386057854,0.0,-27.3381233215332,0.433766335248947,140.624435424805,0.129197433590889
-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%2C1-2H3,419.591857910156,-44.9308776855469,0.0329349376261234,150.579483032227,176.266662597656,18.8290557861328,910.761413574219,57.2686653137207,39.1591377258301,-25.5089302062988,63.4481315612793,10.7646579742432,0.17981643974781,25.7048625946045,0.100171774625778,0.768145203590393,0.539295554161072,514.435913085938,0.287738502025604,-0.859131753444672,308.317749023438,2.51503014564514,-491.169555664062,0.8998281955719,-0.0780456811189651,4.0,-44.6190757751465,0.460704475641251,263.386871337891,0.733931243419647
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,167.060363769531,170.255981445312,0.0446937046945095,88.3553314208984,29.825647354126,15.3645610809326,223.454040527344,54.0341567993164,21.5499305725098,-4.30402803421021,27.8844738006592,5.28194570541382,0.553626418113708,10.9320697784424,0.157179027795792,14.899486541748,0.252372652292252,289.740447998047,0.335092812776566,-0.164042636752129,86.7593078613281,9.08826351165771,-56.3936920166016,0.842821002006531,-0.0364189594984055,0.0,-12.5199127197266,0.747627317905426,257.015289306641,0.485958963632584
-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%2C1-5H3,628.605041503906,149.564270019531,0.0256076958030462,213.658248901367,126.435958862305,14.9337930679321,1000.59289550781,67.8981552124023,48.7018585205078,-18.6350421905518,46.8882026672363,8.70902919769287,0.198552131652832,28.8141403198242,0.11642824858427,1.96212518215179,0.371767461299896,515.27783203125,0.209912270307541,-0.637865602970123,216.805847167969,0.712957441806793,-371.987884521484,0.883571743965149,-0.0547937676310539,4.0,-31.9544086456299,0.628232538700104,366.3701171875,1.07789945602417
-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%2C22H2,546.699584960938,-295.005249023438,0.0497599318623543,158.096969604492,373.108032226562,36.2669372558594,1836.90783691406,163.873901367188,42.2583427429199,-65.610725402832,126.287925720215,26.4327259063721,0.124273128807545,22.5016555786133,0.22484265267849,2.29857158660889,0.702380478382111,564.964233398438,0.187083646655083,-1.7702260017395,511.921691894531,6.51894950866699,-1290.20825195312,0.775157332420349,-0.123513005673885,5.0,-90.0209884643555,0.297619491815567,216.916442871094,0.750097393989563
-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%29,1104.57165527344,-159.452926635742,0.0633297935128212,280.894226074219,413.795104980469,52.7841377258301,2731.75463867188,364.7822265625,47.9651374816895,-74.8259048461914,142.55940246582,43.9945373535156,0.105015479028225,26.3548622131348,0.437661498785019,1.77050709724426,0.595654904842377,468.698028564453,0.160280674695969,-1.95227551460266,496.466613769531,0.0252030566334724,-1627.18310546875,0.562338471412659,-0.10771132260561,5.0,-89.775260925293,0.404345095157623,337.013671875,1.32525229454041
-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%29,1707.23754882812,512.418273925781,0.0547437928617001,553.307434082031,129.794006347656,45.245719909668,2107.71850585938,143.580596923828,66.7185134887695,-33.4441757202148,85.710563659668,37.395565032959,0.124129474163055,45.4814872741699,0.173721343278885,0.0,0.190006911754608,682.9189453125,0.0743748992681503,-0.484550923109055,157.040618896484,3.34659123420715,-400.481109619141,0.826278686523438,-0.0489593110978603,7.0,-40.4648475646973,0.809993088245392,669.458923339844,2.06562423706055
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,191.47248840332,176.278472900391,0.0494300350546837,87.0495452880859,27.4109840393066,16.7231769561768,251.765151977539,95.8530197143555,19.7967224121094,-6.61317157745361,36.2702598571777,5.65778827667236,0.467983245849609,13.3452768325806,0.28332045674324,16.6595401763916,0.239479795098305,242.467132568359,0.294441163539886,-0.178211852908134,81.0208435058594,10.6823720932007,-60.2926635742188,0.716679573059082,-0.0577768720686436,2.0,-19.5470809936523,0.760520219802856,257.29931640625,0.565950572490692
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,335.960906982422,5.87971162796021,0.0280364565551281,107.983421325684,105.268218994141,12.9470052719116,663.474243164062,39.2436714172363,33.5635528564453,-14.458589553833,44.256763458252,5.97882032394409,0.216799408197403,22.3204498291016,0.0849813148379326,3.17971348762512,0.493633806705475,422.548095703125,0.208002269268036,-0.709222912788391,227.956039428711,0.183335930109024,-327.513305664062,0.915018677711487,-0.0678005963563919,3.0,-31.3097591400146,0.506366193294525,233.835739135742,0.727515995502472
-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%2C1-2H3,635.993774414062,-59.2171478271484,0.0380657166242599,205.311401367188,245.051483154297,25.5455532073975,1395.09057617188,143.87532043457,42.5415153503418,-40.7747840881348,86.3045196533203,17.1433849334717,0.124809250235558,27.7584838867188,0.214390233159065,4.75937604904175,0.544120073318481,527.215515136719,0.145843312144279,-1.13113868236542,365.153991699219,0.353166311979294,-759.096740722656,0.785609781742096,-0.0905376151204109,7.0,-60.7589645385742,0.455879926681519,305.936828613281,0.947701513767242
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,186.149185180664,26.7691917419434,0.0191975776106119,71.7796249389648,61.9889602661133,7.02139616012573,346.907806396484,156.719192504883,26.2359294891357,-12.9219360351562,42.3519554138184,2.56803274154663,0.23528091609478,23.884069442749,0.428494364023209,9.09932422637939,0.463404446840286,209.024688720703,0.185918897390366,-0.439538776874542,169.487350463867,0.0373812131583691,-160.75862121582,0.571505606174469,-0.0965991839766502,4.0,-35.3305587768555,0.536595523357391,196.256530761719,0.508960485458374
-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%29,369.006134033203,119.834251403809,0.0386457405984402,156.805358886719,96.4941329956055,19.4499626159668,596.083374023438,64.5099868774414,30.4855155944824,-12.1982088088989,43.6869659423828,9.7889461517334,0.274749398231506,16.7744846343994,0.128176912665367,7.12034130096436,0.380948781967163,438.778686523438,0.239617377519608,-0.451186865568161,191.727203369141,0.85906332731247,-227.077239990234,0.871823072433472,-0.0481572560966015,3.0,-24.2370014190674,0.619051218032837,311.561462402344,0.733189821243286
-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%2C1-2H3,347.382019042969,127.22191619873,0.0258158799260855,185.901000976562,115.998443603516,14.1846332550049,564.141357421875,24.4186668395996,38.7706871032715,-11.4399681091309,35.0052528381348,7.79379987716675,0.260456949472427,23.1293125152588,0.0444417148828506,4.52468633651733,0.384228736162186,525.035095214844,0.254628509283066,-0.394499629735947,211.115921020508,0.856826364994049,-216.759307861328,0.95555830001831,-0.0378933064639568,2.0,-20.8206195831299,0.615771293640137,338.337860107422,0.632231593132019
-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%2C1-2H3,794.755859375,197.896072387695,0.0452088713645935,234.194869995117,116.929992675781,26.7888736724854,1191.56555175781,143.207778930664,40.1206893920898,-20.8216819763184,61.9275207519531,15.8739576339722,0.15619558095932,26.1133117675781,0.241677284240723,1.59248173236847,0.333015412092209,449.350128173828,0.146454155445099,-0.669655561447144,197.330917358398,2.72201943397522,-396.809692382812,0.758322715759277,-0.0592999383807182,6.0,-35.1386451721191,0.666984558105469,395.226989746094,1.34122908115387
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,183.913772583008,-86.4152297973633,0.0333475880324841,79.7474899291992,118.194175720215,14.8365535736084,456.493347167969,0.0,20.6927585601807,-13.3918046951294,44.9368286132812,6.6008768081665,0.112718388438225,12.3072423934937,0.0,0.63740748167038,0.597116231918335,444.906372070312,0.106836728751659,-0.612667262554169,265.660797119141,2.44490933418274,-272.579559326172,1.0,-0.0676553100347519,3.0,-30.1002769470215,0.402883797883987,179.245559692383,0.413376361131668
-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%29,344.065643310547,158.262832641602,0.0422575697302818,121.323059082031,54.8882331848145,17.7386837005615,499.725708007812,29.746955871582,32.4683074951172,-7.46216154098511,35.5152473449707,7.44626092910767,0.253031075000763,18.4716911315918,0.0708639994263649,3.4280948638916,0.311491012573242,390.0283203125,0.108870349824429,-0.370817601680756,130.756225585938,0.332364052534103,-155.660064697266,0.929135978221893,-0.0423478037118912,3.0,-17.7765617370605,0.688508987426758,289.019073486328,0.819642424583435
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,608.474243164062,253.659255981445,0.0368540287017822,231.168060302734,87.888412475586,20.8170299530029,839.811706542969,106.330184936523,29.5943088531494,-16.4332580566406,49.9101219177246,11.7585163116455,0.217999920248985,22.6656913757324,0.188244700431824,7.31969165802002,0.27546352148056,458.520660400391,0.204176470637321,-0.409554988145828,155.595794677734,1.72726905345917,-231.337478637695,0.811755299568176,-0.0515058003365993,4.0,-29.0930938720703,0.72453647851944,409.255035400391,1.07722997665405
-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%29,723.9638671875,37.423641204834,0.0490032471716404,161.676605224609,141.084716796875,26.9634246826172,1355.72021484375,123.398216247559,43.8631019592285,-20.9795894622803,65.091667175293,14.8362884521484,0.132010400295258,28.9768981933594,0.224263548851013,1.84215795993805,0.465993195772171,426.839294433594,0.115948215126991,-1.1481522321701,256.406921386719,0.0437569804489613,-631.756408691406,0.775736451148987,-0.0692941546440125,8.0,-38.1282424926758,0.534006834030151,293.83056640625,1.3157297372818
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,55.7363739013672,72.4764785766602,0.0642285570502281,52.9493827819824,31.8446559906006,18.7029800415039,89.2571716308594,109.358840942383,3.89558601379395,-9.76106071472168,52.2237815856934,5.44619846343994,1.0,3.14441394805908,0.375553011894226,109.358840942383,0.375553011894226,181.835311889648,0.347584366798401,-0.115114949643612,109.358840942383,27.6555805206299,-33.5208015441895,0.624446988105774,-0.115114949643612,1.0,-33.5208015441895,0.624446988105774,181.835311889648,0.191406220197678
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,471.817016601562,306.299438476562,0.0220382288098335,244.913269042969,72.3788146972656,12.4138450622559,611.252319335938,13.0283651351929,43.7766532897949,-6.64327430725098,24.207612991333,6.99255561828613,0.296367108821869,35.4093475341797,0.0231291819363832,2.05940842628479,0.228114157915115,550.258483886719,0.202039510011673,-0.247538730502129,128.493713378906,0.0890401378273964,-139.435317993164,0.976870834827423,-0.0209374092519283,2.0,-11.7937669754028,0.771885812282562,434.793151855469,0.837614119052887
-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%2C1-2H3,705.994506835938,163.39079284668,0.021852795034647,288.765411376953,177.228698730469,14.9175405502319,1139.29602050781,22.3737277984619,54.6950302124023,-20.028018951416,44.256706237793,10.183274269104,0.161645844578743,31.6229686737061,0.0327754095196724,1.07721662521362,0.38032391667366,660.263916015625,0.174224615097046,-0.634746074676514,259.623413085938,0.0328747741878033,-433.301544189453,0.967224597930908,-0.0429791249334812,1.0,-29.3391666412354,0.619676113128662,423.014221191406,1.03421568870544
-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%2C1-3H3,86.6607131958008,41.5971755981445,0.0215050131082535,61.7365188598633,47.9593811035156,7.12253999710083,153.982208251953,0.0,19.8279304504395,-8.27629375457764,32.1110687255859,2.35901165008545,0.373046219348907,11.7720699310303,0.0,26.8394298553467,0.437203049659729,331.203704833984,0.107733801007271,-0.203263074159622,144.803268432617,2.25221109390259,-67.3214874267578,1.0,-0.0754476115107536,0.0,-24.9885292053223,0.562796950340271,186.400451660156,0.261653810739517
\ No newline at end of file
+SMILES,bpol,RPCG,RPCS,THSA,apol,FPSA-1,FPSA-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%2C4-6H2,23.5173110961914,0.0881587639451027,1.93660056591034,572.718566894531,45.0606880187988,0.58215457201004,0.0381659343838692
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,28.0105533599854,0.0509170144796371,1.07006919384003,533.868041992188,37.989444732666,0.797110259532928,0.0290371682494879
+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,11.9388628005981,0.225426197052002,5.13268947601318,566.261413574219,42.3431358337402,0.335999578237534,0.0358079709112644
+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%29,37.3585548400879,0.0887908041477203,0.463530272245407,566.099609375,61.9814453125,0.654844284057617,0.0483688786625862
+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%2C3-4H2,17.6948623657227,0.188113421201706,0.0,439.509033203125,37.9251365661621,0.383172810077667,0.0213978551328182
+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%29,20.344898223877,0.123441681265831,0.0,455.502532958984,29.3351020812988,0.668451726436615,0.0353541895747185
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,10.2732419967651,0.227248057723045,3.16596364974976,269.254547119141,24.8467578887939,0.374077945947647,0.0416630655527115
+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%2C1H3,29.7903118133545,0.210989639163017,0.0,505.363372802734,45.9476890563965,0.525487720966339,0.0292745139449835
+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%2C1H3,22.8424835205078,0.229747280478477,0.0,660.435668945312,47.0775146484375,0.418533146381378,0.018000029027462
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,15.0344839096069,0.102505601942539,0.635061621665955,398.125122070312,26.4035167694092,0.709701955318451,0.0340898372232914
+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%2C1-4H3,47.289867401123,0.141805157065392,0.401362270116806,719.419006347656,70.7861328125,0.830562829971313,0.0284551680088043
+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%2C1H3,26.2731056213379,0.211624026298523,0.0,650.666015625,46.3048934936523,0.467779815196991,0.023445250466466
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,4.53962087631226,0.298995167016983,0.0,191.098114013672,13.664379119873,0.266744375228882,0.0490681864321232
+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%29,37.2121391296387,0.101201929152012,0.264522135257721,621.250793457031,52.565860748291,0.640064537525177,0.0449087135493755
+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%2C11-15H2,31.4915542602539,0.10095376521349,1.76522195339203,594.945739746094,52.7684478759766,0.70459109544754,0.0393271893262863
+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%2C1-2H3,28.6488971710205,0.22258223593235,0.637607395648956,645.623352050781,38.5751037597656,0.670220732688904,0.0296996962279081
+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%2C1-3H3,27.0198974609375,0.194359228014946,0.0,752.003967285156,46.938102722168,0.574549198150635,0.0383137576282024
+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%29,20.4038982391357,0.176460385322571,0.532746315002441,285.139129638672,38.0381011962891,0.590564787387848,0.035297691822052
+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%29,21.6141052246094,0.160100445151329,0.996918737888336,358.180206298828,38.5878944396973,0.634316146373749,0.0380445793271065
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,14.7588634490967,0.192812129855156,1.34613728523254,359.672149658203,28.0411376953125,0.596692204475403,0.0389783978462219
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,19.9224491119385,,,,14.2235507965088,,
+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%2C1H3,19.0188980102539,0.188046604394913,2.22950720787048,582.755981445312,44.261100769043,0.530458867549896,0.0381497852504253
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,10.9320697784424,0.249726191163063,8.82255458831787,360.316467285156,28.5899295806885,0.627629995346069,0.0524942465126514
+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%29,19.634105682373,0.246369287371635,1.10796141624451,352.089569091797,32.0658950805664,0.733072221279144,0.0402119867503643
+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%29,24.8245182037354,0.163386583328247,3.78071022033691,444.183837890625,35.2774810791016,0.792246222496033,0.0392060615122318
+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%29,21.9141044616699,0.239376842975616,1.26471722126007,466.424285888672,34.9658966064453,0.7264324426651,0.0379473157227039
+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%29,35.463794708252,0.133283674716949,0.0502991005778313,658.0546875,61.9962043762207,0.758031010627747,0.0343020781874657
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,7.42565584182739,0.206305131316185,4.34026145935059,243.059097290039,18.8963432312012,0.675245225429535,0.0717761367559433
+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%2C1-3H3,27.1381397247314,0.108415745198727,0.0,583.23583984375,45.0598602294922,0.643354296684265,0.0351204536855221
+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%2C5-6H2,18.31907081604,0.276807904243469,0.0,543.061828613281,35.7209281921387,0.468476861715317,0.0348901376128197
+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%29,19.9840698242188,0.182601541280746,1.40118765830994,376.258117675781,29.05592918396,0.586344599723816,0.0612394325435162
+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%29,19.0696907043457,0.136614233255386,0.56281965970993,519.096984863281,51.1323089599609,0.459381103515625,0.0414018705487251
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,8.10603523254395,0.194468319416046,5.63136720657349,205.408752441406,16.2359657287598,0.692891657352448,0.0808478891849518
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,6.72203493118286,0.297909945249557,12.8512382507324,265.560638427734,17.3999652862549,0.452171891927719,0.0495913922786713
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,7.51724195480347,0.400638192892075,1.7387353181839,197.107025146484,12.6447582244873,0.587680757045746,0.0406625755131245
+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%2C1H3,26.7457256317139,0.171961560845375,1.18975102901459,854.229858398438,56.1302757263184,0.601665377616882,0.0559565164148808
+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%2C1-2H3,29.3471050262451,0.16260176897049,0.0,880.107360839844,54.006893157959,0.513149440288544,0.0252638272941113
+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%2C1-4H3,36.6909332275391,0.140999615192413,0.0,553.075439453125,44.5110664367676,0.76398104429245,0.0306739639490843
+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%2C1-2H3,37.1115188598633,,,,62.8204803466797,,
+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%29,37.1105194091797,0.10874131321907,0.0205186065286398,644.520690917969,50.9474792480469,0.667527318000793,0.0393482334911823
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,18.6628971099854,0.223621264100075,0.295368671417236,454.172607421875,32.7771034240723,0.542978942394257,0.0254356861114502
+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%29,13.1328630447388,0.235899418592453,1.29085695743561,282.805816650391,26.4271373748779,0.448745250701904,0.0279010180383921
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,18.1076908111572,0.168025285005569,4.51623201370239,318.787231445312,24.9343090057373,0.678862869739532,0.0456434115767479
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,12.6852769851685,0.16748870909214,2.13048624992371,410.469818115234,29.554723739624,0.641494512557983,0.0415392965078354
+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%2C1-2H3,24.5631046295166,0.28351229429245,0.0,428.025665283203,41.876895904541,0.54083514213562,0.0338011644780636
+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%2C1-2H3,29.3471050262451,0.162629261612892,0.0,888.818603515625,54.006893157959,0.518909275531769,0.0255507491528988
+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%29,27.635347366333,0.139324873685837,0.0,518.862182617188,46.3866539001465,0.682007431983948,0.0342952199280262
+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%2C1-6H3,39.9718322753906,0.0502289459109306,0.0,617.356506347656,59.1061706542969,0.864184200763702,0.0282619092613459
+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%29,23.6245193481445,0.0970291495323181,0.0366172306239605,414.754089355469,35.9554824829102,0.65153694152832,0.0326673164963722
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,33.2229347229004,0.213161021471024,0.187882915139198,520.571716308594,40.6830673217773,0.783209145069122,0.0236366335302591
+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%29,33.8457946777344,0.14474929869175,0.0273130219429731,973.971252441406,61.1942024230957,0.623601198196411,0.0352701842784882
+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%29,23.9633121490479,0.141142174601555,0.719074428081512,549.925720214844,44.236686706543,0.648353636264801,0.0523088127374649
+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%2C1H3,41.9590377807617,0.0988014787435532,0.444325804710388,455.571350097656,59.1629638671875,0.798562526702881,0.0433384142816067
+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%2C1-5H3,30.8576908111572,0.162674844264984,1.18688976764679,434.586059570312,36.96630859375,0.68338280916214,0.0383993946015835
+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%2C1-3H3,54.0569686889648,0.0515727698802948,0.0311079621315002,720.48193359375,103.355033874512,0.384917348623276,0.051282737404108
+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%2C1-4H3,35.2285194396973,0.173730850219727,4.46625232696533,783.075744628906,40.8734817504883,0.768128931522369,0.0412810333073139
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,27.0801391601562,0.20958337187767,1.06116938591003,441.773406982422,32.9798583984375,0.625320971012115,0.0313667505979538
+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%2C3-6H2,19.1368980407715,0.12090639770031,0.36375880241394,380.191192626953,33.1451034545898,0.626160085201263,0.0457745790481567
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,12.8724489212036,0.180335879325867,3.8417911529541,375.117309570312,23.8875503540039,0.56234347820282,0.0445313043892384
+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%2C1-2H2,17.2892417907715,0.193659320473671,10.8311195373535,419.361297607422,38.2267570495605,0.309656590223312,0.0446232184767723
+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%29,35.5637245178223,0.108842618763447,0.0,478.376953125,54.0342750549316,0.573125422000885,0.0441001355648041
+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%2C1-4H3,47.5517959594727,0.122472636401653,0.809617400169373,542.998046875,57.150203704834,0.817723751068115,0.035706777125597
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,20.8208980560303,0.268463432788849,2.21201705932617,398.3359375,28.3591022491455,0.71063756942749,0.0400404147803783
+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%2C1-4H3,26.4425182342529,0.179376974701881,1.04361534118652,418.071350097656,37.8394813537598,0.717168152332306,0.0393617525696754
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,6.74399995803833,,,,5.45599985122681,,
+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%2C1-5H3,17.7181053161621,0.127654105424881,4.84875679016113,426.545715332031,34.8618965148926,0.692272663116455,0.0545838922262192
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,30.8576908111572,0.162674844264984,1.18688976764679,553.558471679688,36.96630859375,0.730460286140442,0.0389571078121662
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,15.1972770690918,0.116597458720207,2.80893898010254,311.777862548828,24.1187229156494,0.788398504257202,0.0509858876466751
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,8.74565601348877,0.179192587733269,4.28916358947754,132.361282348633,13.0203437805176,0.691926777362823,0.0855411812663078
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,10.2588634490967,0.114716917276382,0.58444619178772,442.226165771484,29.3011379241943,0.484550178050995,0.0304615795612335
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,18.3120708465576,0.146410778164864,0.497277528047562,346.449951171875,23.4679298400879,0.645425319671631,0.0305160600692034
+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%2C1-2H3,34.9157600402832,0.137503206729889,0.618373572826385,887.495910644531,66.5182418823242,0.491883605718613,0.031427588313818
+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%29,51.6626930236816,0.13330814242363,0.448582649230957,625.157409667969,69.9333038330078,0.827230989933014,0.0260527487844229
+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%2C1-3H3,12.7768630981445,0.198022246360779,1.40742230415344,256.511077880859,24.9851379394531,0.620594263076782,0.0474328361451626
+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%29,8.58403491973877,0.243359208106995,5.40324306488037,323.924285888672,27.9979648590088,0.441746115684509,0.0496852286159992
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,22.093656539917,0.231343492865562,0.254886478185654,438.026550292969,34.8903427124023,0.523903071880341,0.027229780331254
+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%2C1-3H3,28.9706916809082,0.280433714389801,3.69527077674866,651.636596679688,40.7893104553223,0.463264644145966,0.0239932052791119
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,10.9320697784424,0.100572310388088,1.41056478023529,389.466217041016,27.7879295349121,0.567270994186401,0.0351202450692654
+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,14.7152423858643,0.184768676757812,2.40855479240417,513.051330566406,38.3447570800781,0.32116574048996,0.0265708584338427
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,7.21924209594727,0.196890890598297,8.46734428405762,232.601226806641,11.9207582473755,0.678702533245087,0.09063059091568
+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%2C1-4H3,4.53962087631226,0.286295801401138,11.5142116546631,321.574554443359,19.9023780822754,0.332203924655914,0.0426672697067261
+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%2C1-5H3,33.6617622375488,0.198905199766159,3.25275611877441,845.158386230469,50.4982376098633,0.69803774356842,0.028291204944253
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,28.3665542602539,0.0527256280183792,0.358160376548767,875.108825683594,50.4314460754395,0.678284764289856,0.0362401753664017
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,9.0712423324585,0.202244848012924,0.604231178760529,394.716217041016,21.7287578582764,0.390831053256989,0.0192850716412067
+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%2C2H3,16.4908638000488,0.250377357006073,1.13386034965515,658.770141601562,34.9871368408203,0.467585861682892,0.0376331619918346
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,16.6800708770752,0.214623674750328,0.283484250307083,391.0908203125,27.4759292602539,0.669823586940765,0.0376464538276196
+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%2C1-4H3,34.1001739501953,0.148996785283089,0.477946281433105,708.633666992188,54.4178237915039,0.606477916240692,0.0228746496140957
+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%2C1-2H3,29.7985534667969,0.177267998456955,0.735878825187683,614.408935546875,46.0374450683594,0.715573728084564,0.030120175331831
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,13.118483543396,0.127917096018791,1.72617089748383,354.590759277344,23.841516494751,0.743597209453583,0.0305081643164158
+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%2C1-2H3,33.0725173950195,0.128920406103134,0.291914850473404,735.575317382812,51.893482208252,0.666203916072845,0.032506886869669
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.19320702552795,0.221260190010071,6.47083139419556,324.4423828125,22.9287929534912,0.176012992858887,0.0293107107281685
+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%2C1H3,32.0377616882324,0.201191753149033,1.66405594348907,725.238891601562,57.6602401733398,0.655161738395691,0.0292724315077066
+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%2C1-3H3,27.8113460540771,0.168674886226654,0.0954827591776848,546.964782714844,46.626651763916,0.724760353565216,0.0300745666027069
+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%2C1-2H3,33.1565551757812,0.111945398151875,0.211231902241707,586.169799804688,58.1174468994141,0.686248183250427,0.0396270528435707
+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%2C1-4H3,29.3245544433594,0.158021047711372,0.0,508.258636474609,45.9534454345703,0.682325124740601,0.0292291659861803
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,25.2584495544434,0.310289740562439,1.01420485973358,394.154174804688,29.0055503845215,0.408899962902069,0.024894542992115
+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%2C1-2H3,27.170726776123,0.129923895001411,0.539342939853668,835.078796386719,59.1452751159668,0.342158228158951,0.0192746259272099
+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%29,22.2476902008057,0.163991138339043,1.23259472846985,504.85888671875,41.6143074035645,0.532118201255798,0.0365500040352345
+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%2C1-5H3,37.6853485107422,0.195726349949837,1.32262086868286,783.752380371094,46.2586517333984,0.781496345996857,0.0300558898597956
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,24.6541042327881,0.125902980566025,0.110972538590431,487.490661621094,37.8338966369629,0.636578559875488,0.0263238102197647
+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%29,19.7276916503906,,,,35.3923072814941,,
+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%29,35.2959671020508,0.129117384552956,0.389814496040344,499.1474609375,55.7060317993164,0.703656077384949,0.0360098890960217
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,25.8241405487061,0.0588592812418938,1.16146242618561,413.363433837891,36.6558609008789,0.96168327331543,0.0325787626206875
+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%2C1-2H3,22.9453125,0.189310237765312,0.0,667.376770019531,49.0946884155273,0.435547530651093,0.026108069345355
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,31.2716903686523,0.279719978570938,0.184911638498306,345.788543701172,29.4303092956543,0.754336178302765,0.0412772856652737
+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%29,36.7634162902832,0.136126726865768,5.2271032333374,523.657531738281,51.9745826721191,0.805947601795197,0.0485881380736828
+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%2C2-6H3,30.0689678192139,0.171487107872963,0.0647164583206177,763.177856445312,51.8490333557129,0.678479433059692,0.0301859322935343
+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%2C1-2H3,33.4991416931152,0.183580607175827,3.06565546989441,934.73974609375,52.7548599243164,0.576419055461884,0.0362950079143047
+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%29,32.7041053771973,0.108797632157803,1.65602481365204,709.600158691406,50.6938934326172,0.550114452838898,0.0386202223598957
+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%29,36.6569328308105,0.100263960659504,0.340541988611221,646.530029296875,50.521068572998,0.683339357376099,0.0441533848643303
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,15.3048982620239,0.125547036528587,1.44422590732574,435.509338378906,32.655101776123,0.669458031654358,0.0461092814803123
+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%2C1H3,26.2247257232666,0.244504541158676,0.0,530.813781738281,49.0152740478516,0.573894560337067,0.0299849081784487
+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%2C1H3,21.142276763916,0.241636574268341,0.0,788.527954101562,41.8937225341797,0.481926321983337,0.0243930816650391
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,9.82682800292969,0.193657428026199,3.94040131568909,290.553192138672,25.0331726074219,0.286987215280533,0.0430542938411236
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,11.6196556091309,0.155998602509499,1.40310049057007,88.5331573486328,20.7063446044922,0.51843136548996,0.0791161209344864
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,7.95044898986816,0.265142470598221,2.48483514785767,223.617614746094,19.6915512084961,0.564885139465332,0.0605681352317333
+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%2C1H3,25.5923118591309,0.270110368728638,4.16235733032227,606.498107910156,43.4876861572266,0.502812683582306,0.0278833210468292
+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%29,11.0430345535278,0.156022682785988,0.471043467521667,307.357147216797,25.176965713501,0.36256143450737,0.0478072986006737
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.31924200057983,0.210716232657433,6.49809551239014,329.480651855469,17.8407573699951,0.586569666862488,0.0472857728600502
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,14.3599996566772,0.5,0.849113583564758,327.614654541016,24.9200000762939,0.0149748791009188,0.00103441555984318
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,20.094898223877,0.225141242146492,0.594752609729767,410.100799560547,32.8611030578613,0.656862914562225,0.0314394719898701
+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%2C1-3H3,29.337760925293,0.0630701333284378,2.07751321792603,521.600280761719,62.6722373962402,0.549972176551819,0.0529121905565262
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,18.0064487457275,,,,14.2235507965088,,
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,25.9889335632324,0.309442311525345,1.28456366062164,442.026885986328,33.3110656738281,0.80918025970459,0.0245602037757635
+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%2C1-4H3,25.5923118591309,0.277267694473267,0.0,743.48291015625,41.7276878356934,0.435264825820923,0.0122488178312778
+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,11.9388628005981,0.265073329210281,0.0,646.623291015625,41.5411376953125,0.371864497661591,0.0244131200015545
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,13.5516910552979,0.221564680337906,3.66629552841187,259.198974609375,18.5683097839355,0.858023166656494,0.0337147675454617
+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%2C1-4H3,33.2133827209473,0.15588952600956,0.411811292171478,853.667114257812,60.2226181030273,0.522515118122101,0.023419925943017
+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%29,16.58127784729,0.1807641685009,1.09147953987122,331.866363525391,28.0787239074707,0.673952996730804,0.0525917075574398
+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%29,30.9233112335205,0.116432093083858,0.117050305008888,519.834106445312,45.5766868591309,0.591039776802063,0.0417778119444847
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,15.9924840927124,0.248006895184517,0.327578246593475,294.006439208984,28.0075168609619,0.652653872966766,0.0379913561046124
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,2.46300005912781,1.0,75.0364837646484,292.399993896484,8.85700035095215,0.204216197133064,0.0851539671421051
+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%29,18.9342765808105,0.283025085926056,0.0,473.895355224609,29.607723236084,0.421516388654709,0.0292524360120296
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,31.1249332427979,0.316086024045944,0.0696505904197693,492.629913330078,37.7830657958984,0.731983482837677,0.0215563662350178
+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,18.4900703430176,0.323438435792923,6.27594041824341,430.644470214844,32.7059288024902,0.563620984554291,0.0556494928896427
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,19.3361053466797,0.192425072193146,0.43570864200592,317.930877685547,24.2238941192627,0.805922091007233,0.0285300072282553
+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%29,15.8114490509033,0.214147239923477,0.0,528.530395507812,38.2685508728027,0.344717353582382,0.0431852340698242
+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%29,13.2812767028809,0.208365708589554,0.471803069114685,372.642547607422,20.5987224578857,0.721471071243286,0.0222117472440004
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.88603496551514,0.187653392553329,0.920625567436218,281.680511474609,16.0739650726318,0.488161414861679,0.0308095030486584
+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%29,44.686279296875,0.13934063911438,0.705514132976532,488.821105957031,71.3177185058594,0.78953105211258,0.0362597666680813
+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%2C1-2H3,33.1565551757812,0.167861729860306,0.786574721336365,780.518310546875,56.7974472045898,0.670065641403198,0.0398195907473564
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,22.27565574646,0.221727967262268,0.293150901794434,298.194030761719,25.7523441314697,0.438783258199692,0.0300818309187889
+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%29,29.0601406097412,0.127113193273544,0.455719351768494,424.196990966797,44.7818603515625,0.71386045217514,0.0468082204461098
+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%2C1H3,22.7326908111572,0.262456744909286,0.0,660.97705078125,40.1473083496094,0.357960045337677,0.0169080905616283
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,13.5516910552979,0.19353649020195,4.09304094314575,422.775085449219,25.6083087921143,0.597522974014282,0.0296598095446825
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,3.24600005149841,1.0,82.206771850586,272.470520019531,7.23400020599365,0.23177906870842,0.106978215277195
+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,16.5984840393066,0.139135599136353,1.99144291877747,491.895690917969,45.2835159301758,0.533083081245422,0.0422849059104919
+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%2C1-2H3,19.2588977813721,0.20617114007473,0.194514125585556,417.178100585938,35.3391036987305,0.630985736846924,0.0284636504948139
+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%29,33.1095542907715,0.130930811166763,0.395289331674576,431.907623291016,54.372444152832,0.707048952579498,0.0384714677929878
+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%2C1-2H3,22.3177261352539,0.0632284507155418,0.0,549.949584960938,44.1222724914551,0.72990894317627,0.0388663224875927
+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%2C1H3,15.9924840927124,0.165758773684502,0.71937882900238,325.895233154297,29.6115169525146,0.602916598320007,0.0474766492843628
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,6.88482809066772,0.203030183911324,1.40470564365387,389.912261962891,18.6351718902588,0.393170833587646,0.0263845212757587
+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%2C1-2H3,26.2666912078857,0.188470810651779,2.66129183769226,725.292053222656,44.9873085021973,0.588371455669403,0.0416250228881836
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,13.9872417449951,0.179058328270912,0.501171708106995,465.784423828125,33.5287590026855,0.428935587406158,0.0317510515451431
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,11.3652772903442,0.172405213117599,3.72242140769958,247.958450317383,24.1187229156494,0.67937171459198,0.0683491080999374
+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%2C10-11H2,19.1368980407715,0.0859557464718819,0.0162191540002823,455.226959228516,37.3391036987305,0.678954303264618,0.0423591323196888
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,9.34165573120117,0.176108047366142,1.15751731395721,350.28857421875,21.4583435058594,0.564565360546112,0.0353012941777706
+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%2C1-2H3,31.8441047668457,0.20893207192421,1.34040892124176,533.040344238281,47.0398941040039,0.620621860027313,0.0319468416273594
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,11.6196556091309,0.268591731786728,1.82451915740967,243.404083251953,21.8203449249268,0.631262958049774,0.0509365685284138
+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%29,39.9429664611816,0.162064149975777,0.183481156826019,699.08203125,53.2410316467285,0.773636519908905,0.0303065255284309
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,29.151725769043,0.237855464220047,0.493695437908173,443.873229980469,37.3662757873535,0.798618733882904,0.0336118154227734
+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%2C1H3,55.077522277832,0.0881723538041115,0.280063062906265,635.636779785156,77.724479675293,0.806131660938263,0.0395331345498562
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,12.641655921936,0.249167785048485,0.893302917480469,307.447021484375,19.0383434295654,0.650595486164093,0.0366856642067432
+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%29,23.4725189208984,0.157146871089935,0.296523451805115,467.084106445312,34.0294799804688,0.54573529958725,0.0226175561547279
+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%2C1-2H3,31.3809337615967,0.127829790115356,0.430147975683212,686.546325683594,67.0950698852539,0.43317511677742,0.0294158402830362
+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%29,14.2392768859863,0.195346176624298,3.27441811561584,373.465026855469,33.7207221984863,0.607898116111755,0.059546984732151
+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,8.74565601348877,0.157976180315018,3.38641929626465,295.891326904297,17.6543445587158,0.705698311328888,0.0344059467315674
+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%2C1-2H3,35.9321403503418,0.154849767684937,4.11165952682495,724.242004394531,46.6918601989746,0.780866503715515,0.0480698943138123
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,3.0,0.15365169942379,7.10807609558105,354.198089599609,25.0,0.230020895600319,0.0321134552359581
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,25.1937255859375,0.251579195261002,2.07289862632751,387.416839599609,34.546272277832,0.694821000099182,0.0369648188352585
+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%2C1H3,36.5841064453125,,,,47.9558944702148,,
+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%2C1H2,9.9192419052124,0.191200703382492,0.252546161413193,579.937194824219,39.0407562255859,0.225954920053482,0.0149213541299105
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,11.8088283538818,0.277622014284134,0.0,361.068328857422,30.6511726379395,0.37979856133461,0.0325892977416515
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,11.8900699615479,0.298523545265198,9.42571640014648,281.489440917969,18.0299301147461,0.793635666370392,0.033381711691618
+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,17.3814830780029,0.134508371353149,3.2195999622345,375.819854736328,43.660514831543,0.546289443969727,0.0469047911465168
+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%2C1H3,28.4317264556885,0.155044466257095,0.258424788713455,577.14794921875,49.8462753295898,0.542585492134094,0.0293694324791431
+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%2C1-2H3,30.506519317627,0.114425502717495,0.0215911660343409,546.526794433594,57.3654823303223,0.68002986907959,0.0473265051841736
+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%2C1-3H3,25.7773475646973,0.125223264098167,1.77015471458435,512.270141601562,48.8646545410156,0.634990572929382,0.0374528355896473
+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%29,6.15762090682983,0.213192000985146,1.96444809436798,288.417785644531,22.9043788909912,0.298612684011459,0.0484006106853485
+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%2C3-4H2,16.1816558837891,0.273214757442474,0.0,363.941009521484,33.3183441162109,0.476125359535217,0.0270997863262892
+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%2C1-6H3,30.6097965240479,0.147323623299599,3.19065928459167,612.059997558594,57.234203338623,0.648602426052094,0.0330191776156425
+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%29,25.6525192260742,0.0862621292471886,0.721335530281067,786.158813476562,64.6894836425781,0.502608954906464,0.034732460975647
+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%2C1H3,25.7773475646973,0.125015407800674,0.71075838804245,546.595642089844,47.1046524047852,0.686663091182709,0.0403564758598804
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,14.6316909790039,0.26457804441452,3.46498107910156,376.816131591797,29.2503089904785,0.544997334480286,0.0245335176587105
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,21.0528984069824,0.203545659780502,0.422481626272202,458.493743896484,33.6631011962891,0.695402085781097,0.0315764285624027
+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%29,6.51962089538574,0.256668001413345,2.92418122291565,333.778991699219,22.3223781585693,0.413976699113846,0.0454214289784431
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,17.2716903686523,0.10148011893034,0.0574454292654991,370.269592285156,20.7483081817627,0.740729689598083,0.0278198234736919
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,13.1328630447388,0.236988395452499,0.491895735263824,320.578186035156,26.4271373748779,0.481345683336258,0.0345264449715614
+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%29,21.5501041412354,0.202323764562607,2.06155037879944,435.426940917969,34.6278953552246,0.787605583667755,0.0450155101716518
+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%2C1-2H3,21.522518157959,0.17748561501503,0.435371309518814,595.481384277344,41.3974800109863,0.593082070350647,0.0322887003421783
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,13.5516910552979,0.160715565085411,3.74023604393005,338.416839599609,25.6083087921143,0.770531535148621,0.0423152893781662
+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%2C1-8H3,48.7886924743652,0.144716680049896,11.6782360076904,907.662658691406,84.169303894043,0.779222011566162,0.0487253963947296
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,13.262035369873,0.262807488441467,0.369884043931961,296.133453369141,22.059965133667,0.4298095703125,0.0483357645571232
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,10.2732419967651,0.234850436449051,0.753344416618347,362.972686767578,24.8467578887939,0.497928619384766,0.0358880311250687
+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%2C1-2H3,34.9685897827148,0.108553983271122,0.204832583665848,612.416809082031,54.3294105529785,0.766911089420319,0.0251968707889318
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,5.69282817840576,0.232274770736694,9.5008897781372,160.582672119141,13.5111722946167,0.462079167366028,0.0726942121982574
+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%2C1-4H3,22.9137268066406,0.0838930830359459,0.538218200206757,499.378082275391,38.5442733764648,0.776711523532867,0.0291043408215046
+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%2C1H3,21.1786918640137,0.227331206202507,0.0,510.931396484375,37.7413101196289,0.479729801416397,0.0369955152273178
+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%2C1H3,29.6093463897705,0.109845764935017,0.0,556.390258789062,49.6666526794434,0.665125250816345,0.0374058932065964
+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%2C1-2H3,21.2053127288818,0.1844652146101,0.0,541.16162109375,47.3546867370605,0.533072590827942,0.0322092063724995
+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%2C1-3H3,27.1381397247314,0.162676706910133,0.0,458.057098388672,42.8598594665527,0.700035214424133,0.0306766927242279
+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%2C1-2H3,16.7612762451172,0.193198636174202,0.145820081233978,442.782135009766,37.2787246704102,0.468022853136063,0.0184658691287041
+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,8.40603542327881,0.199757322669029,0.0,476.130859375,36.1939659118652,0.207333296537399,0.0126268286257982
+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%29,24.8361053466797,0.142039716243744,1.81012058258057,539.244750976562,46.1138954162598,0.625291585922241,0.040997963398695
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,11.1192417144775,0.159442588686943,5.27668619155884,298.083801269531,17.7207584381104,0.431073606014252,0.0648527890443802
+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%2C1-14H3,110.647766113281,,,,153.224227905273,,
+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%2C1-2H3,25.6525192260742,0.188497796654701,2.50754451751709,441.717987060547,38.5234794616699,0.729226291179657,0.0388715602457523
+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%29,15.7584838867188,0.114171490073204,2.75049519538879,322.202423095703,28.6815166473389,0.66524475812912,0.0569386817514896
+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%2C1-9H3,13.7784843444824,0.175761759281158,3.79489302635193,263.430755615234,21.2015151977539,0.785148739814758,0.0563831962645054
+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%2C1-4H3,30.5937614440918,0.147920623421669,0.027911426499486,580.858642578125,57.5622406005859,0.604092478752136,0.0271686781197786
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,2.35320711135864,0.712559044361115,14.745135307312,264.560455322266,8.96679306030273,0.188949048519135,0.0306878555566072
+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%2C3H2,11.2656564712524,0.212239563465118,1.7153844833374,634.814392089844,39.5343437194824,0.307616472244263,0.0155992656946182
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,14.7172422409058,0.261026412248611,1.77312862873077,316.664123535156,30.4027576446533,0.429816454648972,0.0270516201853752
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,4.09320688247681,0.706184029579163,0.399753630161285,236.634582519531,10.7067928314209,0.108986109495163,0.010512113571167
+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%29,22.5313129425049,0.120288386940956,0.0,451.216918945312,32.4286880493164,0.711216747760773,0.0350060872733593
+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%2C1-2H3,21.490104675293,0.190260201692581,0.0,534.301147460938,46.3058967590332,0.545855581760406,0.0314951129257679
+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%2C1H2,13.1816558837891,0.181461408734322,0.0,471.331115722656,40.3363456726074,0.30079710483551,0.0158808398991823
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,17.2716903686523,0.10148011893034,0.24893020093441,412.345031738281,20.7483081817627,0.55860048532486,0.0229399353265762
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,23.8025188446045,0.320891827344894,1.14035248756409,420.479064941406,31.977481842041,0.79591453075409,0.0259666759520769
+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%29,37.3157958984375,0.113800436258316,1.94690537452698,593.711791992188,55.7582054138184,0.793153762817383,0.0421967357397079
+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%2C1-3H3,34.2953834533691,0.101528771221638,1.50387620925903,618.856018066406,55.8426170349121,0.70135486125946,0.0305338483303785
+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%2C2-4H3,38.5493812561035,0.170791789889336,5.23680830001831,731.673278808594,56.8846168518066,0.630757212638855,0.0387486331164837
+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%2C1-3H3,32.8733139038086,0.180602863430977,1.56192195415497,516.5498046875,48.0286865234375,0.684840738773346,0.0302233509719372
+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%2C1-2H3,27.8533115386963,0.149669989943504,0.0564830303192139,653.610656738281,49.6386871337891,0.561542153358459,0.0330924987792969
+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%2C1-3H3,28.1041393280029,0.0564989633858204,1.04614353179932,640.902526855469,48.3558616638184,0.706111013889313,0.031107634305954
+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%2C1-5H3,41.0926246643066,0.137307420372963,0.0,752.622375488281,75.2233734130859,0.741443395614624,0.0319476649165154
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,30.7661056518555,0.245280534029007,0.27024182677269,449.744720458984,39.4378967285156,0.752924203872681,0.0328351818025112
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.24682807922363,,,,13.0711717605591,,
+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,10.3220348358154,0.166993767023087,1.32343566417694,459.143920898438,36.995964050293,0.222409620881081,0.0166029501706362
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,16.2628974914551,0.261582762002945,0.641661167144775,337.3369140625,25.9771022796631,0.750743985176086,0.0238155741244555
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,11.0948629379272,0.156082570552826,3.55645203590393,311.455078125,20.2231369018555,0.73722779750824,0.0499685890972614
+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%29,35.5477256774902,0.224417462944984,0.296706736087799,382.008361816406,39.8202743530273,0.691313922405243,0.0372199937701225
+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%29,65.89990234375,0.0857325345277786,0.0517126470804214,1043.68542480469,111.224098205566,0.647484719753265,0.0394563786685467
+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%29,21.8544845581055,0.176452904939651,0.527174532413483,183.141220092773,24.7395153045654,0.618087828159332,0.0507433712482452
+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,13.1816558837891,,,,40.3363456726074,,
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,8.97244930267334,0.257407873868942,8.78074836730957,259.497253417969,22.4095516204834,0.666664004325867,0.0590065494179726
+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%2C1-5H3,46.012622833252,0.200254559516907,3.17405891418457,702.061157226562,64.0433731079102,0.772369027137756,0.0332774072885513
+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%2C1-2H3,20.110933303833,0.178148671984673,2.77841448783875,333.736755371094,27.8490676879883,0.88523668050766,0.0280525255948305
+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%2C2-6H3,3.98441410064697,0.354477733373642,8.27170276641846,158.2119140625,10.8175859451294,0.246664300560951,0.0529550202190876
+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%29,24.424898147583,0.125199198722839,0.0,442.457397460938,46.019100189209,0.391462385654449,0.0428955554962158
+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%2C1-4H3,43.5449676513672,0.13701120018959,2.47470498085022,557.972351074219,57.2810325622559,0.737007439136505,0.0363314710557461
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.0264139175415,0.589040040969849,23.1741695404053,287.732177734375,9.21358585357666,0.385452479124069,0.0363927260041237
+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%2918,5.03999996185303,0.126115366816521,0.0,485.162445068359,43.7599983215332,0.0,0.0
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,37.95458984375,0.235120132565498,2.78907752037048,767.220764160156,52.2554092407227,0.604230761528015,0.0184226613491774
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,11.6196556091309,0.403482526540756,3.40064716339111,305.200988769531,15.7383441925049,0.726812422275543,0.0355875007808208
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,6.559241771698,0.266700953245163,9.73495292663574,137.293319702148,9.12475776672363,0.754621744155884,0.0811401978135109
+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%29,23.8005199432373,0.147938370704651,0.279147744178772,667.349060058594,46.9614791870117,0.499844968318939,0.0335253700613976
+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%2C1-3H3,32.5665550231934,0.176959216594696,0.656685173511505,454.191619873047,41.7934455871582,0.783012807369232,0.0349395126104355
+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%2C1H3,26.0173473358154,0.091624528169632,0.873603463172913,506.702514648438,46.9826545715332,0.664023399353027,0.0348287709057331
+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%29,21.5501041412354,0.197957754135132,0.560295403003693,412.832824707031,32.8678932189941,0.710740804672241,0.0388344116508961
+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%2C1H3,15.3192768096924,0.208745092153549,0.0787770226597786,452.114593505859,38.3207244873047,0.522698760032654,0.0336955599486828
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,4.65762090682983,0.369782209396362,6.82631206512451,215.892211914062,9.3043794631958,0.537988781929016,0.0791256427764893
+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%29,14.8512420654297,0.119678124785423,1.1479332447052,339.650512695312,39.0327568054199,0.379198402166367,0.0519652329385281
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,6.28882789611816,0.240680664777756,3.1638765335083,62.770263671875,12.91517162323,0.455905705690384,0.0715984106063843
+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%29,25.602897644043,0.126416519284248,0.023853775113821,902.659790039062,66.9191055297852,0.359439760446548,0.0290110055357218
+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%2C1-3H3,33.4125900268555,0.0996808037161827,1.80821764469147,671.3642578125,58.1074104309082,0.732144236564636,0.0488238036632538
+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%29,14.7364835739136,0.0949890539050102,2.20011615753174,356.443725585938,21.5635166168213,0.795959234237671,0.0254917200654745
+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%29,14.7640695571899,0.164570897817612,1.05063319206238,175.37712097168,24.7579307556152,0.583415985107422,0.0579320266842842
+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%2C1-2H3,6.72603511810303,0.192337721586227,0.0,284.653717041016,15.1539649963379,0.340750575065613,0.0183328203856945
+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%29,27.8389339447021,0.144389986991882,0.43592357635498,570.074096679688,46.8970680236816,0.646802663803101,0.0409754700958729
+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%29,27.676139831543,0.170403689146042,0.385845571756363,498.087493896484,46.1018600463867,0.710749685764313,0.0296480432152748
+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%29,38.4851417541504,0.133031189441681,0.0,675.274841308594,53.0148582458496,0.656974494457245,0.0410106964409351
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,13.4176559448242,0.110492341220379,0.555973589420319,373.202453613281,25.3783435821533,0.551792919635773,0.0321433916687965
+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%29,13.9148626327515,0.202693626284599,1.63823139667511,540.230224609375,32.4251365661621,0.533372938632965,0.0503357574343681
+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%2C1H3,17.1944847106934,0.0737694799900055,2.02196383476257,534.834899902344,40.0035171508789,0.602656543254852,0.0349071361124516
+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%2C1H2,9.07924175262451,0.145342662930489,3.03843712806702,495.372894287109,41.5647583007812,0.279467672109604,0.0313633531332016
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.7532069683075,0.62640368938446,32.6617317199707,128.498992919922,3.52679300308228,0.531874775886536,0.0674133151769638
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,31.0365180969238,0.218497395515442,0.144439846277237,527.472473144531,37.5894813537598,0.750768303871155,0.0229679755866528
+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%2C3H3,23.4058971405029,0.266108602285385,4.51075983047485,561.323303222656,40.394100189209,0.465650260448456,0.030896233394742
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,7.39924192428589,0.193016529083252,0.0,341.547637939453,15.4007577896118,0.467604786157608,0.0257790964096785
+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%29,14.2320699691772,0.126693531870842,5.28032541275024,302.248138427734,23.8279304504395,0.650620818138123,0.0683664679527283
+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%2C1-2H3,30.3633117675781,0.182991549372673,4.90593862533569,549.183837890625,46.1426887512207,0.635073781013489,0.031895786523819
+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,12.1688280105591,0.138943001627922,3.52624320983887,343.509948730469,36.9111709594727,0.403223514556885,0.0448263064026833
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,14.0319995880127,,,,7.51800012588501,,
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,6.559241771698,0.35981348156929,13.7227153778076,229.610961914062,15.3627576828003,0.633370339870453,0.0599197149276733
+InChI%3D1S%2FCBrN%2Fc2-1-3,1.95000004768372,0.996429562568665,70.6635055541992,136.847778320312,5.90999984741211,0.726025700569153,0.0598488673567772
+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%2C1H3,27.1606903076172,0.164221227169037,0.0,653.433227539062,50.9133071899414,0.442704170942307,0.0267565008252859
+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%2C1H3,27.8389339447021,0.0975745990872383,0.33140766620636,1000.66107177734,51.3750686645508,0.68413519859314,0.0455765947699547
+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%2C1H3,27.6121406555176,0.161237567663193,1.88123118877411,596.561462402344,49.9838600158691,0.671256542205811,0.0385147966444492
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,10.9320697784424,0.140554934740067,2.75489544868469,329.796234130859,20.7479305267334,0.726990580558777,0.0321821495890617
+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%2C1H3,31.2973823547363,0.142104625701904,0.902737736701965,714.358337402344,53.0266189575195,0.592019855976105,0.0401240922510624
+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%2C1-5H3,29.7637615203857,0.0738453194499016,2.40303993225098,834.033508300781,52.0762405395508,0.65071564912796,0.0309740640223026
+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%2C1-2H3,29.0723114013672,0.128960177302361,0.121668711304665,559.685546875,48.8056869506836,0.522849977016449,0.0298190843313932
+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%2C1-5H3,41.9154167175293,0.123581647872925,0.0932754278182983,686.895385742188,69.418586730957,0.714089393615723,0.0342544354498386
+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%29,26.2766914367676,0.280305474996567,0.687587916851044,390.785583496094,37.2053108215332,0.520512878894806,0.0476157106459141
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,38.324104309082,0.239105775952339,2.10750961303711,637.529235839844,50.9798965454102,0.380473911762238,0.0261111222207546
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,22.9157257080078,0.158848136663437,0.329706937074661,432.171569824219,34.1842727661133,0.597767293453217,0.0339638255536556
+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,15.9924840927124,,,,40.0155143737793,,
+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%29,10.1644487380981,0.183672919869423,4.27857208251953,327.672119140625,26.0575504302979,0.359266638755798,0.0359982177615166
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,35.4977607727051,0.288928955793381,0.381998628377914,573.979431152344,43.9702377319336,0.684807300567627,0.0195230692625046
+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%29,20.9144840240479,0.164366856217384,0.132191672921181,535.562438964844,44.4695167541504,0.498764336109161,0.0447537936270237
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,24.6104831695557,0.164815425872803,3.96326160430908,327.274597167969,29.7375164031982,0.737381875514984,0.0425775237381458
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,10.8192415237427,0.206047922372818,1.34782528877258,245.952041625977,14.3807582855225,0.661882758140564,0.0442513041198254
+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%29,17.05810546875,0.113383643329144,2.56596899032593,372.757141113281,33.1018943786621,0.652945399284363,0.0604629069566727
+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%2C1-4H3,51.6626930236816,0.13330814242363,0.398274302482605,869.245483398438,69.9333038330078,0.635891437530518,0.0202161855995655
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.35599994659424,0.203607723116875,1.10134840011597,449.320861816406,24.1639995574951,0.150324746966362,0.0170113425701857
+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%29,23.2341041564941,0.153090953826904,1.09770691394806,491.365936279297,44.2058944702148,0.616605162620544,0.0498020127415657
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,11.6684494018555,0.255542010068893,8.94457054138184,460.632049560547,33.9695510864258,0.3507100045681,0.0369753465056419
+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%29,39.260555267334,0.269239515066147,0.0,628.995361328125,47.5854454040527,0.797889769077301,0.0303749833256006
+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%2C1-2H3,34.1895523071289,0.154644533991814,0.0,704.040283203125,68.8864440917969,0.505670309066772,0.0296071786433458
+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%2C1-4H3,37.5862083435059,0.155232846736908,0.644406020641327,675.005798339844,61.1297912597656,0.719022512435913,0.0299303736537695
+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%29,25.3321056365967,0.141639798879623,2.42763757705688,530.201965332031,45.0078964233398,0.619133234024048,0.0486886128783226
+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%29,13.630069732666,0.182179838418961,2.24481654167175,363.639373779297,29.1519298553467,0.577760875225067,0.0407958924770355
+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%29,15.0720701217651,0.19381158053875,4.28322172164917,397.417633056641,29.869930267334,0.489593505859375,0.0357423238456249
+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%29,19.6981048583984,0.191964387893677,1.5877366065979,469.812194824219,37.94189453125,0.731816053390503,0.0358362346887589
+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%2C1-3H3,27.1381397247314,0.163890078663826,0.0,481.752899169922,42.8598594665527,0.665220856666565,0.0288572274148464
+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%29,17.8808975219727,0.163485750555992,3.47920727729797,363.218200683594,30.7391014099121,0.769669413566589,0.0474544912576675
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,6.17082786560059,0.356867551803589,1.01007032394409,187.102584838867,13.911171913147,0.343323260545731,0.0297390017658472
+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%2C1-2H3,30.7508983612061,0.285794585943222,3.32721996307373,785.32421875,43.8331031799316,0.582874834537506,0.0336190760135651
+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%29,41.123348236084,0.0951560586690903,0.553618013858795,580.98388671875,51.2346534729004,0.718104660511017,0.0427688620984554
+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%29,24.1697254180908,0.117212854325771,0.353873878717422,318.953735351562,42.8522758483887,0.62228399515152,0.0501969642937183
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,27.8825531005859,0.154194787144661,0.0,523.298461914062,34.6754455566406,0.720076441764832,0.0276615303009748
+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%29,68.7759704589844,0.0518570058047771,0.273979932069778,1329.00524902344,110.226028442383,0.608775615692139,0.0378340668976307
+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%2C1-9H3,61.6367645263672,0.135615482926369,0.0767686367034912,996.4638671875,91.6392364501953,0.665960907936096,0.0180654879659414
+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%2C1-4H3,37.4453468322754,0.159015119075775,0.875987589359283,720.473022460938,44.2586517333984,0.751380860805511,0.0345646776258945
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,8.2048282623291,0.309746861457825,3.08793520927429,188.975631713867,19.1531715393066,0.450172543525696,0.0598866753280163
+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%29,6.048828125,0.246834740042686,1.44384729862213,381.415252685547,18.1111717224121,0.428598284721375,0.0286812502890825
+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%2C1-3H3,26.450553894043,0.127043545246124,0.421569496393204,695.440856933594,47.3514442443848,0.515942811965942,0.0280699487775564
+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%29,19.634105682373,0.246237322688103,2.276686668396,473.924530029297,32.0658950805664,0.79087746143341,0.0413336418569088
+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%2C1-2H3,29.9205532073975,0.132530823349953,0.22506745159626,551.892272949219,64.3554458618164,0.575235247612,0.0309470351785421
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,15.4172420501709,0.292862862348557,9.13146018981934,203.631164550781,15.7367582321167,0.566003084182739,0.0749767050147057
+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%2C1-3H3,33.2229347229004,0.198510691523552,0.174969911575317,622.7490234375,47.7230682373047,0.679467022418976,0.0228009726852179
+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%29,18.8016567230225,0.181984648108482,0.360908210277557,88.991828918457,19.3543434143066,0.509013950824738,0.0784286633133888
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,15.3048982620239,0.219309434294701,4.66721391677856,501.495452880859,28.5391025543213,0.466326802968979,0.0281864423304796
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,7.58844900131226,0.152903541922569,1.00019085407257,298.712890625,20.1315517425537,0.522776007652283,0.0493197441101074
+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,17.9776554107666,0.262347221374512,9.94300556182861,534.834045410156,36.1203422546387,0.404944717884064,0.0418308340013027
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,47.8105545043945,,,,55.3830337524414,,
+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%2C1-4H3,32.2553825378418,0.0722443535923958,0.0,705.468994140625,50.6206169128418,0.617419898509979,0.0227655731141567
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,21.6384830474854,0.156112372875214,0.584233283996582,546.773315429688,32.361515045166,0.408283829689026,0.0169048793613911
+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%29,24.893726348877,0.213337615132332,0.925866842269897,399.019561767578,36.9262733459473,0.799932718276978,0.0436260402202606
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,8.11324214935303,0.237287178635597,3.43268656730652,247.485321044922,21.7287578582764,0.464157551527023,0.0616195015609264
+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%2C9H2,25.0737266540527,0.0831072181463242,1.74657678604126,587.369995117188,44.0042724609375,0.603001892566681,0.0346226133406162
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.69962096214294,0.369666755199432,10.6474771499634,323.893341064453,7.70037889480591,0.532228827476501,0.0275636222213507
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,8.90844917297363,0.208939373493195,1.14332985877991,407.807434082031,24.9715518951416,0.482982814311981,0.0302119590342045
+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%29,15.4188632965088,0.168443113565445,5.842848777771,393.034576416016,29.94313621521,0.622686564922333,0.0531082823872566
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,2.51999998092651,0.16666667163372,0.849113583564758,449.400115966797,23.6399993896484,0.272079050540924,0.0341731496155262
+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%29,35.7324829101562,0.101156875491142,0.171787366271019,621.579528808594,49.543514251709,0.535307586193085,0.0466850437223911
+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%2C1-2H3,30.2499332427979,0.184516087174416,12.6268539428711,820.222900390625,60.5060653686523,0.419534534215927,0.056813683360815
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,5.21282815933228,0.180951297283173,0.921889185905457,349.857360839844,17.5871715545654,0.427479922771454,0.02847545966506
+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%29,11.786449432373,0.214238375425339,0.323400378227234,350.324371337891,29.4535503387451,0.33888441324234,0.0263435188680887
+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%2C1-2H3,28.3505191802979,0.141150578856468,0.18643781542778,577.630676269531,52.3634796142578,0.579306960105896,0.0319631509482861
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,13.5516910552979,0.211803749203682,5.46333122253418,320.744659423828,20.3283081054688,0.857635498046875,0.0390850305557251
+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%29,18.0040702819824,0.2974873483181,0.418693661689758,542.316711425781,27.2959308624268,0.435026049613953,0.0360083691775799
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,16.6800708770752,0.218195930123329,1.22829222679138,327.000091552734,27.4759292602539,0.649777293205261,0.039303932338953
+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%29,25.929069519043,0.185181498527527,0.0,559.4169921875,46.8309288024902,0.392662227153778,0.0310362260788679
+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%2C1-3H3,36.357795715332,0.0453237965703011,0.136835739016533,670.150634765625,65.0762023925781,0.747555434703827,0.0361689664423466
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,5.80882787704468,0.15909019112587,1.05066609382629,344.570129394531,21.3911724090576,0.285763829946518,0.0279187709093094
+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%29,37.4797248840332,0.0998442396521568,0.207237794995308,464.553344726562,53.0762748718262,0.662788450717926,0.0486746430397034
+InChI%3D1S%2FCClN%2Fc2-1-3,1.08000004291534,1.0,71.6714782714844,83.7758026123047,5.03999996185303,0.329295694828033,0.0875321328639984
+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%2C11H2,30.7776908874512,,,,44.8623085021973,,
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.74565601348877,0.130218967795372,1.80908608436584,356.748992919922,19.4143447875977,0.560819566249847,0.0333030298352242
+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%2C1-3H3,30.2825546264648,0.164692342281342,1.49165332317352,679.99169921875,48.5154457092285,0.673244595527649,0.0303045958280563
+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%29,25.4205188751221,0.164804816246033,0.98993182182312,503.688323974609,40.2594795227051,0.673654139041901,0.0386362746357918
+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%29,15.6680698394775,0.187083840370178,0.353012084960938,400.563842773438,30.6719303131104,0.525436639785767,0.0361342541873455
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,21.8641395568848,0.263627767562866,5.79699420928955,339.20947265625,31.7378597259521,0.896701753139496,0.0342285186052322
+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%2C1-2H3,26.6932773590088,0.197927236557007,1.04673397541046,550.429565429688,39.7507247924805,0.580630123615265,0.0298368576914072
+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%29,24.336311340332,0.226950168609619,0.0,738.054016113281,44.9636878967285,0.629534661769867,0.033745639026165
+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%29,15.6028633117676,0.183146074414253,3.51917481422424,392.229156494141,37.7391357421875,0.45422375202179,0.0495481714606285
+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%29,31.3837604522705,0.0939654260873795,0.508274793624878,570.50830078125,41.336238861084,0.744969069957733,0.0303325895220041
+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%2C1-5H3,30.6853466033936,0.156036093831062,0.323870241641998,582.051330566406,44.7106513977051,0.762792766094208,0.0361088439822197
+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%29,22.9341049194336,0.18855020403862,0.818291664123535,428.315765380859,34.2658958435059,0.740215539932251,0.0472099296748638
+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%29,34.1209335327148,0.265532582998276,5.37325763702393,648.117004394531,43.1050682067871,0.630579173564911,0.0398721694946289
+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%2C13H2,26.0173473358154,0.081189252436161,0.183199405670166,594.242065429688,54.0226516723633,0.605559289455414,0.0414157472550869
+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%29,22.1642761230469,0.187391191720963,2.71676540374756,579.658508300781,41.8937225341797,0.375456482172012,0.033290408551693
+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%29,11.9988632202148,0.226403653621674,3.74135875701904,341.560668945312,28.1031360626221,0.477120608091354,0.0287960413843393
+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%2C1-3H3,31.0859336853027,0.181009367108345,0.0,657.886657714844,54.9480667114258,0.581946194171906,0.0329434797167778
+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%29,27.7837600708008,0.145979359745979,3.10987591743469,464.871459960938,38.7982406616211,0.836945474147797,0.0402981527149677
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,44.3945541381836,0.139213547110558,1.31396222114563,772.326049804688,52.5774459838867,0.736567258834839,0.0238530021160841
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,42.9170379638672,0.101643837988377,0.882251024246216,944.348205566406,73.2429656982422,0.585941970348358,0.0317506864666939
+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,12.2256555557251,0.17470882833004,0.593390583992004,722.931640625,38.7343444824219,0.344895303249359,0.0235327556729317
+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%29,29.985725402832,0.146517500281334,0.117836363613605,547.805908203125,45.2342758178711,0.467107772827148,0.0247353687882423
+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%2C1-2H3,27.494140625,0.155457153916359,0.0880005210638046,753.171630859375,57.0618591308594,0.483755618333817,0.0277635660022497
+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%2C1-3H3,30.8233814239502,0.121711544692516,0.339256107807159,753.940795898438,51.7786178588867,0.622202455997467,0.0354058295488358
+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%2C6H2,23.0501041412354,0.118254959583282,0.0,477.904449462891,40.3858947753906,0.631720960140228,0.0462009310722351
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,11.3928632736206,0.215010657906532,6.09828090667725,302.099365234375,15.7451372146606,0.690725803375244,0.0280097611248493
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,28.1753463745117,0.28730434179306,1.35530006885529,474.735046386719,38.1646537780762,0.804445385932922,0.025067787617445
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.22320699691772,0.710292398929596,15.6364164352417,268.721710205078,9.83679294586182,0.192212015390396,0.0297142062336206
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,6.27962112426758,0.399980425834656,0.0,364.224731445312,22.3803787231445,0.210073724389076,0.0151340449228883
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,36.2257270812988,0.230469509959221,1.65253388881683,567.396606445312,45.9102745056152,0.671830356121063,0.029440013691783
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,11.6196556091309,0.260947048664093,2.00236940383911,255.360000610352,21.8203449249268,0.641879618167877,0.0467076376080513
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.35320711135864,0.712559044361115,14.745135307312,264.560455322266,8.96679306030273,0.188949048519135,0.0306878555566072
+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%29,24.4208984375,0.160878926515579,0.485199421644211,388.699584960938,39.3591003417969,0.642440974712372,0.041591715067625
+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%2C1-4H3,31.3023128509521,0.205865442752838,0.0,715.767761230469,48.3576889038086,0.435387134552002,0.0170526225119829
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,9.07924175262451,0.108260042965412,0.0,374.563720703125,27.6407585144043,0.182379886507988,0.0105708846822381
+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%29,29.9153461456299,0.159634932875633,0.80826884508133,525.796997070312,52.8066520690918,0.576215207576752,0.0266654565930367
+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%29,16.1480693817139,0.148540437221527,0.616624355316162,309.017791748047,25.7939300537109,0.662253260612488,0.0611055940389633
+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%2C1-2H3,25.0085544586182,0.175294801592827,0.589868009090424,458.609619140625,34.8314476013184,0.847878754138947,0.0238771047443151
+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%29,24.7177257537842,0.117292188107967,2.33862376213074,696.198974609375,35.522274017334,0.648731708526611,0.0350757502019405
+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%2C1-2H3,28.8009338378906,0.141532972455025,0.427298009395599,623.274230957031,60.9950675964355,0.504296600818634,0.0278529059141874
+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%2C1-2H3,26.0255184173584,0.231726557016373,0.0,581.338989257812,43.4944801330566,0.514364421367645,0.0225632395595312
+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%2C1-2H3,27.1864833831787,0.14735908806324,0.778553068637848,478.398284912109,41.0995178222656,0.691268742084503,0.0425966940820217
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,6.9924488067627,0.269748449325562,5.93158388137817,223.940322875977,17.1295509338379,0.61169707775116,0.059483990073204
+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%2C1H3,19.44407081604,0.200327754020691,0.674104034900665,373.563049316406,34.6139297485352,0.529053509235382,0.0294138453900814
+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%2C1-3H3,28.0657253265381,0.198774933815002,0.150028884410858,548.558410644531,42.0502738952637,0.73864358663559,0.0358224399387836
+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%29,20.7445182800293,0.142971158027649,0.113861337304115,613.997253417969,43.0394821166992,0.487751185894012,0.0269697401672602
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,10.9320697784424,0.335458278656006,7.36165571212769,267.629302978516,21.5499305725098,0.715818464756012,0.0406124927103519
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,12.0252771377563,0.110724419355392,3.31410717964172,396.076263427734,33.5147247314453,0.626788020133972,0.0511359348893166
+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%29,17.50927734375,0.264469027519226,0.748547494411469,388.089538574219,30.0287227630615,0.596844375133514,0.0356638357043266
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,22.0108985900879,0.204412758350372,1.87712359428406,358.814605712891,26.6231021881104,0.819517254829407,0.035785648971796
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,20.131311416626,0.0744587928056717,1.05254864692688,349.055541992188,24.0886878967285,0.878910422325134,0.0302427839487791
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,3.86641407012939,0.354643374681473,0.0,272.488403320312,13.5735864639282,0.143697962164879,0.0117880180478096
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,16.448070526123,0.305621832609177,2.65274477005005,304.947387695312,22.1719303131104,0.624018549919128,0.0404749810695648
+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%2C1-3H3,28.3665542602539,0.112210899591446,1.69047009944916,625.042724609375,46.3934478759766,0.587579607963562,0.0320028178393841
+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%2C1-2H3,27.0609321594238,0.138510793447495,0.0261358674615622,783.309631347656,59.2550659179688,0.411238044500351,0.0263525694608688
+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%2C1-2H3,27.094898223877,0.144377589225769,1.00798666477203,502.228668212891,42.071102142334,0.739699602127075,0.0490005351603031
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,22.977725982666,0.149167090654373,5.70879507064819,395.275146484375,34.0022735595703,0.841251969337463,0.0484775044023991
+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%2C1-3H3,32.3935203552246,0.187957257032394,5.51496505737305,496.440460205078,48.9844818115234,0.545051634311676,0.0503319762647152
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,7.04762077331543,0.171776577830315,1.1560583114624,470.911987304688,20.6723785400391,0.332686692476273,0.0229279696941376
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,22.6784496307373,0.363705605268478,0.320574879646301,376.37939453125,22.9055519104004,0.525390565395355,0.0416450649499893
+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%29,33.4753456115723,0.163326501846313,2.70688199996948,864.306701660156,65.7446517944336,0.506707668304443,0.0409227646887302
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,,,,14.5200004577637,,
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.21282815933228,0.231378927826881,11.6038112640381,378.625305175781,12.3071718215942,0.50596672296524,0.0292602945119143
+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%29,101.242111206055,,,,147.243896484375,,
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,9.23403453826904,0.168065756559372,0.475689738988876,393.378631591797,23.7659645080566,0.263700664043427,0.0131748272106051
+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%2C1-4H3,37.8150024414062,0.0994701981544495,0.0375384427607059,589.671447753906,55.6629981994629,0.757859289646149,0.0227896831929684
+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%2C1-7H3,41.9590377807617,0.180373340845108,0.640992283821106,595.992614746094,58.516960144043,0.866670787334442,0.0301252603530884
+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%29,16.0432777404785,0.276717275381088,1.75788176059723,402.347686767578,28.3567237854004,0.576237916946411,0.0328027941286564
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0264139175415,0.500762104988098,26.362642288208,324.193969726562,7.45358610153198,0.433766335248947,0.0443972088396549
+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%2C1-2H3,25.7048625946045,0.287738502025604,2.51503014564514,514.435913085938,39.1591377258301,0.460704475641251,0.0329349376261234
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,10.9320697784424,0.335092812776566,9.08826351165771,289.740447998047,21.5499305725098,0.747627317905426,0.0446937046945095
+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%2C1-5H3,28.8141403198242,0.209912270307541,0.712957441806793,515.27783203125,48.7018585205078,0.628232538700104,0.0256076958030462
+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%2C22H2,22.5016555786133,0.187083646655083,6.51894950866699,564.964233398438,42.2583427429199,0.297619491815567,0.0497599318623543
+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%29,26.3548622131348,0.160280674695969,0.0252030566334724,468.698028564453,47.9651374816895,0.404345095157623,0.0633297935128212
+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%29,45.4814872741699,0.0743748992681503,3.34659123420715,682.9189453125,66.7185134887695,0.809993088245392,0.0547437928617001
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,13.3452768325806,0.294441163539886,10.6823720932007,242.467132568359,19.7967224121094,0.760520219802856,0.0494300350546837
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,22.3204498291016,0.208002269268036,0.183335930109024,422.548095703125,33.5635528564453,0.506366193294525,0.0280364565551281
+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%2C1-2H3,27.7584838867188,0.145843312144279,0.353166311979294,527.215515136719,42.5415153503418,0.455879926681519,0.0380657166242599
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,23.884069442749,0.185918897390366,0.0373812131583691,209.024688720703,26.2359294891357,0.536595523357391,0.0191975776106119
+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%29,16.7744846343994,0.239617377519608,0.85906332731247,438.778686523438,30.4855155944824,0.619051218032837,0.0386457405984402
+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%2C1-2H3,23.1293125152588,0.254628509283066,0.856826364994049,525.035095214844,38.7706871032715,0.615771293640137,0.0258158799260855
+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%2C1-2H3,26.1133117675781,0.146454155445099,2.72201943397522,449.350128173828,40.1206893920898,0.666984558105469,0.0452088713645935
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,12.3072423934937,0.106836728751659,2.44490933418274,444.906372070312,20.6927585601807,0.402883797883987,0.0333475880324841
+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%29,18.4716911315918,0.108870349824429,0.332364052534103,390.0283203125,32.4683074951172,0.688508987426758,0.0422575697302818
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,22.6656913757324,0.204176470637321,1.72726905345917,458.520660400391,29.5943088531494,0.72453647851944,0.0368540287017822
+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%29,28.9768981933594,0.115948215126991,0.0437569804489613,426.839294433594,43.8631019592285,0.534006834030151,0.0490032471716404
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,3.14441394805908,0.347584366798401,27.6555805206299,181.835311889648,3.89558601379395,0.624446988105774,0.0642285570502281
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,35.4093475341797,0.202039510011673,0.0890401378273964,550.258483886719,43.7766532897949,0.771885812282562,0.0220382288098335
+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%2C1-2H3,31.6229686737061,0.174224615097046,0.0328747741878033,660.263916015625,54.6950302124023,0.619676113128662,0.021852795034647
+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%2C1-3H3,11.7720699310303,0.107733801007271,2.25221109390259,331.203704833984,19.8279304504395,0.562796950340271,0.0215050131082535
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_joelib.csv b/cv/data/csv/LOAEL_joelib.csv
index 6c01d34..e3f9db3 100644
--- a/cv/data/csv/LOAEL_joelib.csv
+++ b/cv/data/csv/LOAEL_joelib.csv
@@ -1,440 +1,440 @@
-SMILES,RotatableBonds,HBA1,NumberOfHal,LogP,AromaticOHGroups,HydrophobicGroups,AromaticBonds,HBA2,TopologicalDiameter,AcidicGroups,HeteroCycles,NumberOfAtoms,GraphShapeCoefficient,SO2Groups,ZagrebIndex1,FractionRotatableBonds,MolarRefractivity,KierShape1,BasicGroups,KierShape2,PolarSurfaceArea,AliphaticOHGroups,HBD1,NumberOfBonds,KierShape3,HBD2,MolecularWeight,NO2Groups,HeavyBonds
-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%2C4-6H2,3.0,3.0,3.0,3.6642,0.0,0.0,11.0,4.0,9.0,0.0,2.0,20.0,8.0,0.0,108.0,0.136363636363636,81.446,14.9173553719008,0.0,6.01171875,39.94,0.0,0.0,22.0,3.12244897959184,0.0,364.972992897034,0.0,22.0
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,2.0,0.0,2.1044,0.0,0.0,0.0,2.0,9.0,0.0,2.0,14.0,8.0,0.0,70.0,0.0,54.6724,10.5155555555556,0.0,4.68,6.48,0.0,0.0,15.0,2.75,0.0,172.14599609375,0.0,15.0
-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,3.0,1.0,5.0,5.5995,0.0,0.0,12.0,1.0,10.0,0.0,0.0,20.0,9.0,0.0,106.0,0.142857142857143,86.1928,16.3718820861678,0.0,6.01171875,20.23,1.0,1.0,21.0,3.27662105889352,1.0,361.417990684509,0.0,21.0
-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%29,10.0,11.0,0.0,4.1805,0.0,0.0,12.0,11.0,14.0,0.0,0.0,31.0,13.0,0.0,146.0,0.3125,119.8474,27.24609375,2.0,15.0089232599643,163.12,3.0,3.0,32.0,10.2083333333333,3.0,424.308992385864,0.0,32.0
-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%2C3-4H2,3.0,4.0,4.0,3.4588,0.0,0.0,0.0,4.0,8.0,0.0,1.0,18.0,7.0,0.0,96.0,0.157894736842105,72.5092,14.409972299169,0.0,5.17479191438763,62.68,0.0,0.0,19.0,2.65927977839335,0.0,339.993993759155,0.0,19.0
-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%29,2.0,3.0,1.0,0.2324,0.0,0.0,6.0,3.0,8.0,0.0,1.0,13.0,7.0,0.0,58.0,0.153846153846154,50.1564,11.0769230769231,0.0,5.671875,69.19,0.0,2.0,13.0,3.7037037037037,2.0,189.56499671936,0.0,13.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,3.0,2.0,2.0,1.1221,0.0,0.0,6.0,3.0,8.0,1.0,0.0,13.0,7.0,0.0,60.0,0.230769230769231,47.6505,11.0769230769231,0.0,5.0242214532872,49.36,0.0,0.0,13.0,3.7037037037037,1.0,214.99099445343,0.0,13.0
-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%2C1H3,5.0,4.0,3.0,4.2861,0.0,0.0,11.0,5.0,10.0,0.0,1.0,24.0,9.0,2.0,134.0,0.192307692307692,76.5085,18.7810650887574,0.0,6.622248661511,85.62,0.0,0.0,26.0,3.75887573964497,0.0,347.228992462158,0.0,26.0
-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%2C1H3,7.0,5.0,5.0,6.3872,0.0,0.0,12.0,1.0,11.0,0.0,0.0,28.0,10.0,0.0,144.0,0.241379310344828,97.222,24.2711058263971,0.0,9.87128177393186,94.88,0.0,0.0,29.0,5.79561042524005,0.0,409.637989044189,2.0,29.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,2.0,1.0,0.0,2.7283,0.0,0.0,6.0,1.0,8.0,0.0,0.0,11.0,7.0,0.0,48.0,0.181818181818182,47.702,9.09090909090909,0.0,4.79289940828402,9.23,0.0,0.0,11.0,2.84444444444444,0.0,136.108996391296,0.0,11.0
-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%2C1-4H3,16.0,4.0,0.0,6.43300000000001,0.0,12.0,6.0,4.0,17.0,0.0,0.0,28.0,16.0,0.0,124.0,0.571428571428571,113.619,26.0357142857143,0.0,15.7889273356401,52.6,0.0,0.0,28.0,10.0535395597858,0.0,352.259990692139,0.0,28.0
-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%2C1H3,5.0,2.0,5.0,5.45548,0.0,0.0,11.0,3.0,10.0,0.0,1.0,23.0,9.0,0.0,118.0,0.208333333333333,83.921,19.3263888888889,0.0,7.92,37.95,0.0,0.0,24.0,4.15879017013232,0.0,396.528990745544,0.0,24.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,1.0,2.0,3.0,1.5911,0.0,0.0,0.0,2.0,3.0,0.0,0.0,7.0,2.0,0.0,30.0,0.166666666666667,27.4046,7.0,0.0,1.85185185185185,40.46,2.0,2.0,6.0,2.66666666666667,2.0,162.378995895386,0.0,6.0
-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%29,7.0,9.0,1.0,2.0237,0.0,0.0,12.0,9.0,14.0,0.0,1.0,26.0,13.0,2.0,128.0,0.259259259259259,93.1855,22.2908093278464,1.0,10.518626734843,147.5,1.0,2.0,27.0,6.84297520661157,2.0,385.703993797302,0.0,27.0
-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%2C11-15H2,6.0,3.0,1.0,3.2229,0.0,0.0,12.0,3.0,16.0,0.0,2.0,24.0,15.0,0.0,120.0,0.230769230769231,88.3976,18.7810650887574,1.0,9.62975778546713,37.64,0.0,1.0,26.0,5.76190476190476,1.0,305.226992607117,0.0,26.0
-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%2C1-2H3,7.0,6.0,0.0,4.4449,0.0,0.0,6.0,4.0,10.0,0.0,0.0,18.0,9.0,0.0,84.0,0.388888888888889,73.655,16.0555555555556,0.0,7.55555555555556,115.41,0.0,0.0,18.0,5.26748971193416,0.0,277.152997016907,1.0,18.0
-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%2C1-3H3,6.0,2.0,8.0,5.5518,0.0,3.0,6.0,2.0,13.0,0.0,0.0,27.0,12.0,0.0,146.0,0.214285714285714,81.559,23.280612244898,0.0,8.02469135802469,26.3,0.0,0.0,28.0,4.30221200804367,0.0,404.623987197876,0.0,28.0
-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%29,1.0,2.0,1.0,1.0113,0.0,0.0,11.0,4.0,7.0,1.0,2.0,19.0,6.0,0.0,106.0,0.0476190476190476,66.215,13.9591836734694,0.0,5.080078125,62.13,0.0,0.0,21.0,2.27555555555556,1.0,249.155993461609,0.0,21.0
-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%29,3.0,5.0,0.0,-0.499399999999999,0.0,2.0,6.0,6.0,8.0,1.0,2.0,19.0,7.0,0.0,100.0,0.15,61.8141,15.39,1.0,5.78,94.48,0.0,1.0,20.0,2.88,2.0,246.160994529724,0.0,20.0
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,2.0,0.0,2.2524,0.0,0.0,14.0,4.0,6.0,0.0,2.0,13.0,5.0,0.0,74.0,0.0,53.107,8.32,0.0,3.0,58.43,0.0,0.0,15.0,1.171875,0.0,182.18699836731,0.0,15.0
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,2.0,4.0,0.0,0.9366,0.0,0.0,0.0,3.0,4.0,0.0,0.0,6.0,3.0,0.0,20.0,0.4,21.6245,6.0,0.0,3.2,69.67,0.0,0.0,5.0,3.0,0.0,102.992999076843,0.0,5.0
-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%2C1H3,5.0,3.0,2.0,3.7924,0.0,0.0,12.0,3.0,10.0,0.0,0.0,21.0,9.0,0.0,106.0,0.227272727272727,82.5358,17.3553719008264,0.0,7.51300728407908,46.53,1.0,1.0,22.0,3.85484830458061,1.0,311.078991889954,0.0,22.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,1.0,0.0,3.0592,1.0,0.0,12.0,1.0,7.0,0.0,0.0,13.0,6.0,0.0,64.0,0.0714285714285714,53.5428,9.55102040816327,0.0,4.48148148148148,20.23,0.0,1.0,14.0,2.26843100189036,1.0,160.130995750427,0.0,14.0
-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%29,2.0,3.0,0.0,2.5344,0.0,0.0,6.0,3.0,8.0,0.0,0.0,14.0,7.0,0.0,66.0,0.142857142857143,57.2688,12.0714285714286,0.0,5.18559556786704,41.82,1.0,1.0,14.0,3.27272727272727,1.0,178.125995635986,0.0,14.0
-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%29,3.0,5.0,0.0,1.8156,0.0,0.0,5.0,6.0,8.0,0.0,1.0,15.0,7.0,0.0,74.0,0.2,62.9998,13.0666666666667,1.0,4.88842975206612,89.85,1.0,1.0,15.0,3.2256,1.0,212.192997932434,0.0,15.0
-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%29,3.0,4.0,0.0,2.9479,0.0,0.0,6.0,4.0,9.0,0.0,0.0,15.0,8.0,0.0,70.0,0.2,64.3128,13.0666666666667,0.0,5.915,67.12,1.0,1.0,15.0,3.5,1.0,210.19299697876,0.0,15.0
-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%29,6.0,5.0,0.0,4.7809,0.0,0.0,12.0,5.0,12.0,0.0,0.0,27.0,11.0,0.0,138.0,0.214285714285714,108.7353,23.280612244898,0.0,9.66686496133254,62.13,1.0,1.0,28.0,5.9904,1.0,340.252991676331,0.0,28.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,3.0,0.0,0.5566,1.0,0.0,6.0,3.0,5.0,0.0,0.0,9.0,4.0,0.0,42.0,0.0,36.9316,7.11111111111111,0.0,2.72222222222222,72.27,0.0,3.0,9.0,1.70414201183432,1.0,116.078997612,0.0,9.0
-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%2C1-3H3,5.0,4.0,1.0,3.1243,0.0,3.0,11.0,5.0,9.0,0.0,1.0,20.0,8.0,0.0,102.0,0.238095238095238,75.601,16.3718820861678,0.0,6.84,57.01,0.0,0.0,21.0,4.49632653061224,0.0,277.625993728638,0.0,21.0
-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%2C5-6H2,3.0,2.0,5.0,3.5794,0.0,0.0,6.0,2.0,9.0,0.0,1.0,19.0,8.0,0.0,100.0,0.15,64.4482,15.39,0.0,5.78,20.31,0.0,0.0,20.0,3.19113573407202,0.0,302.037991523743,0.0,20.0
-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%29,3.0,6.0,0.0,1.5987,0.0,0.0,6.0,6.0,9.0,0.0,0.0,15.0,8.0,2.0,72.0,0.2,55.1572,13.0666666666667,0.0,5.36507936507936,110.36,1.0,2.0,15.0,3.8109640831758,1.0,220.16499710083,0.0,15.0
-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%29,3.0,5.0,3.0,3.94878,1.0,0.0,18.0,6.0,13.0,0.0,1.0,26.0,12.0,0.0,136.0,0.107142857142857,98.2218,20.7270408163265,0.0,9.0,91.8,0.0,1.0,28.0,4.54320987654321,1.0,398.571990966797,0.0,28.0
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,1.0,4.0,0.0,0.36,0.0,0.0,6.0,4.0,5.0,0.0,1.0,9.0,4.0,0.0,40.0,0.111111111111111,31.4895,7.11111111111111,0.0,3.2396694214876,69.86,1.0,2.0,9.0,2.0,2.0,118.074997901917,0.0,9.0
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,5.0,6.0,0.0,1.894,0.0,0.0,0.0,6.0,8.0,0.0,0.0,14.0,7.0,0.0,60.0,0.384615384615385,52.4543,14.0,0.0,6.47750865051903,87.16,1.0,1.0,13.0,5.48096885813149,1.0,209.052996635437,0.0,13.0
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,1.0,1.0,0.0,-0.6876,0.0,0.0,0.0,2.0,3.0,1.0,0.0,6.0,2.0,0.0,22.0,0.2,20.5075,6.0,0.0,2.22222222222222,40.13,0.0,0.0,5.0,3.0,1.0,80.0419979095459,0.0,5.0
-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%2C1H3,5.0,6.0,0.0,4.6379,0.0,0.0,18.0,6.0,16.0,0.0,1.0,28.0,15.0,0.0,150.0,0.161290322580645,101.4819,21.2403746097815,0.0,9.42768595041322,67.87,0.0,1.0,31.0,4.85492674518816,1.0,356.251991271973,0.0,31.0
-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%2C1-2H3,10.0,7.0,4.0,5.6909,0.0,0.0,12.0,5.0,15.0,0.0,0.0,31.0,14.0,0.0,156.0,0.3125,103.3025,27.24609375,0.0,11.9234404536862,107.65,0.0,0.0,32.0,7.77520661157025,0.0,446.655987739563,1.0,32.0
-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%2C1-4H3,11.0,8.0,0.0,2.7724,0.0,0.0,0.0,8.0,9.0,0.0,0.0,19.0,8.0,0.0,82.0,0.611111111111111,77.791,19.0,0.0,9.8336483931947,138.26,0.0,0.0,18.0,7.3728,0.0,311.21199798584,0.0,18.0
-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%2C1-2H3,9.0,10.0,4.0,3.4668,0.0,0.0,12.0,10.0,16.0,0.0,1.0,36.0,15.0,0.0,196.0,0.230769230769231,112.6074,28.9940828402367,0.0,11.6230968112611,106.97,0.0,0.0,39.0,6.11248197404262,0.0,510.702986717224,0.0,39.0
-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%29,7.0,11.0,0.0,1.7951,0.0,0.0,12.0,11.0,13.0,0.0,1.0,27.0,12.0,2.0,136.0,0.25,94.5943,23.280612244898,1.0,10.15625,152.55,1.0,1.0,28.0,5.9904,1.0,378.26099395752,0.0,28.0
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,4.0,2.0,1.0,2.6668,0.0,0.0,6.0,2.0,7.0,0.0,0.0,14.0,6.0,0.0,64.0,0.285714285714286,59.784,12.0714285714286,0.0,5.77777777777778,20.31,0.0,0.0,14.0,3.27272727272727,0.0,197.579995155334,0.0,14.0
-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%29,3.0,2.0,1.0,0.7771,0.0,0.0,6.0,3.0,8.0,1.0,0.0,13.0,7.0,0.0,60.0,0.230769230769231,47.3775,11.0769230769231,0.0,5.0242214532872,49.36,0.0,0.0,13.0,3.7037037037037,1.0,191.548995018005,0.0,13.0
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,3.0,4.0,0.0,0.6152,0.0,0.0,5.0,3.0,6.0,0.0,1.0,12.0,5.0,0.0,56.0,0.25,42.8718,10.0833333333333,0.0,4.296875,83.87,1.0,1.0,12.0,2.25,1.0,162.083996772766,1.0,12.0
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,2.0,1.0,0.0,3.4302,0.0,0.0,12.0,0.0,8.0,0.0,0.0,13.0,7.0,0.0,62.0,0.142857142857143,56.1667,9.55102040816327,0.0,5.0242214532872,12.03,0.0,1.0,14.0,3.0,1.0,158.138996124268,0.0,14.0
-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%2C1-2H3,5.0,4.0,3.0,3.2671,0.0,2.0,12.0,4.0,11.0,0.0,1.0,22.0,10.0,0.0,114.0,0.217391304347826,72.9938,18.3402646502836,0.0,7.26643598615917,55.24,1.0,1.0,23.0,4.52111838191553,1.0,297.170991897583,0.0,23.0
-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%2C1-2H3,10.0,7.0,4.0,5.6909,0.0,0.0,12.0,5.0,16.0,0.0,0.0,31.0,15.0,0.0,156.0,0.3125,103.3025,27.24609375,0.0,11.9234404536862,107.65,0.0,0.0,32.0,7.77520661157025,0.0,446.655987739563,1.0,32.0
-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%29,7.0,4.0,1.0,3.3171,0.0,0.0,6.0,4.0,8.0,0.0,0.0,20.0,7.0,0.0,92.0,0.35,84.0088,18.05,0.0,9.10650887573964,52.9,1.0,1.0,20.0,5.05785123966942,1.0,275.629993438721,0.0,20.0
-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%2C1-6H3,5.0,1.0,0.0,4.424,0.0,1.0,6.0,1.0,12.0,0.0,1.0,22.0,11.0,0.0,112.0,0.217391304347826,93.2019,18.3402646502836,1.0,7.71349862258953,13.67,0.0,1.0,23.0,5.8641975308642,1.0,270.225993156433,0.0,23.0
-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%29,3.0,5.0,1.0,1.09278,0.0,0.0,6.0,5.0,9.0,0.0,1.0,16.0,8.0,0.0,76.0,0.1875,60.8114,14.0625,0.0,6.07438016528926,89.75,0.0,2.0,16.0,4.81663516068053,2.0,227.593996047974,0.0,16.0
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,9.0,5.0,0.0,4.4208,0.0,0.0,0.0,5.0,9.0,0.0,0.0,14.0,8.0,0.0,56.0,0.692307692307692,73.22,14.0,0.0,8.32,110.96,0.0,0.0,13.0,7.04,0.0,255.261001586914,0.0,13.0
-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%29,7.0,4.0,0.0,4.4515,0.0,0.0,12.0,4.0,13.0,0.0,0.0,26.0,12.0,0.0,132.0,0.259259259259259,105.1247,22.2908093278464,0.0,9.46745562130178,49.41,0.0,1.0,27.0,6.26086956521739,1.0,324.253992080688,0.0,27.0
-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%29,5.0,6.0,0.0,3.8114,0.0,0.0,12.0,6.0,13.0,0.0,0.0,22.0,12.0,0.0,106.0,0.217391304347826,84.7056,18.3402646502836,0.0,9.33333333333333,83.64,2.0,2.0,23.0,6.57439446366782,2.0,284.18599319458,0.0,23.0
-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%2C1H3,14.0,6.0,0.0,1.932,0.0,10.0,0.0,6.0,18.0,0.0,1.0,24.0,17.0,0.0,106.0,0.583333333333333,90.5634,22.0416666666667,0.0,13.2366230677765,96.22,3.0,3.0,24.0,9.33333333333333,3.0,312.19199180603,0.0,24.0
-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%2C1-5H3,7.0,7.0,0.0,3.1779,0.0,0.0,6.0,7.0,9.0,0.0,1.0,19.0,8.0,0.0,90.0,0.368421052631579,79.487,17.0526315789474,0.0,7.69526627218935,98.61,0.0,0.0,19.0,4.79500520291363,0.0,285.179997444153,0.0,19.0
-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%2C1-3H3,7.0,5.0,0.0,3.0975,0.0,0.0,12.0,5.0,11.0,0.0,0.0,23.0,10.0,0.0,110.0,0.291666666666667,87.515,19.3263888888889,0.0,10.0957336108221,57.12,0.0,0.0,24.0,5.5,0.0,294.200992584229,0.0,24.0
-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%2C1-4H3,7.0,7.0,0.0,2.9844,0.0,0.0,6.0,7.0,9.0,0.0,1.0,18.0,8.0,0.0,84.0,0.388888888888889,71.736,16.0555555555556,0.0,7.55555555555556,104.6,0.0,0.0,18.0,4.89795918367347,0.0,275.160997390747,0.0,18.0
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,7.0,3.0,0.0,-0.1384,0.0,1.0,0.0,3.0,10.0,0.0,0.0,13.0,9.0,0.0,50.0,0.583333333333333,55.6025,13.0,1.0,8.59171597633136,46.26,1.0,2.0,12.0,9.91735537190083,2.0,168.110996246338,0.0,12.0
-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%2C3-6H2,7.0,6.0,0.0,0.8933,0.0,0.0,6.0,4.0,9.0,0.0,0.0,17.0,8.0,0.0,76.0,0.411764705882353,63.4203,15.0588235294118,0.0,8.16326530612245,107.54,2.0,3.0,17.0,5.0176,3.0,228.11899471283,1.0,17.0
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,2.0,0.0,2.585,0.0,0.0,10.0,3.0,5.0,0.0,1.0,10.0,4.0,0.0,52.0,0.0,46.872,6.69421487603306,0.0,2.56,79.93,0.0,1.0,11.0,1.2409972299169,1.0,162.218000411987,0.0,11.0
-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%2C1-2H2,0.0,3.0,6.0,4.5555,0.0,0.0,0.0,3.0,7.0,0.0,1.0,19.0,6.0,0.0,116.0,0.0,77.4985,13.9591836734694,0.0,3.79985390796202,54.74,0.0,0.0,21.0,1.28,0.0,400.88099193573,0.0,21.0
-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%29,7.0,10.0,0.0,2.2538,0.0,0.0,12.0,10.0,14.0,0.0,2.0,28.0,13.0,2.0,146.0,0.233333333333333,98.06,22.68,1.0,9.87128177393186,148.45,1.0,2.0,30.0,6.25,2.0,388.275993347168,0.0,30.0
-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%2C1-4H3,9.0,8.0,0.0,3.5413,0.0,0.0,10.0,9.0,13.0,0.0,2.0,24.0,12.0,0.0,120.0,0.36,92.0715,20.3136,0.0,9.08734693877551,126.08,0.0,0.0,25.0,5.25,0.0,353.210995674133,0.0,25.0
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,4.0,5.0,0.0,1.6742,0.0,0.0,0.0,5.0,8.0,0.0,0.0,12.0,7.0,0.0,50.0,0.363636363636364,53.1588,12.0,0.0,5.61224489795918,79.48,1.0,1.0,11.0,6.25,1.0,176.15599822998,0.0,11.0
-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%2C1-4H3,2.0,6.0,0.0,1.0287,0.0,0.0,5.0,7.0,8.0,0.0,2.0,17.0,7.0,0.0,92.0,0.111111111111111,59.7012,13.4320987654321,0.0,4.59183673469388,97.8,1.0,1.0,18.0,2.56,1.0,240.202997207642,0.0,18.0
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,2.0,1.0,0.4892,0.0,0.0,0.0,3.0,2.0,1.0,0.0,4.0,1.0,0.0,12.0,0.0,10.9865,4.0,0.0,1.33333333333333,57.2,0.0,0.0,3.0,0.0,1.0,127.90099811554,0.0,3.0
-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%2C1-5H3,6.0,5.0,0.0,5.0573,0.0,1.0,6.0,1.0,9.0,0.0,0.0,21.0,8.0,0.0,104.0,0.285714285714286,86.1617,19.047619047619,0.0,7.51300728407908,103.67,0.0,1.0,21.0,5.0,1.0,274.170993804932,2.0,21.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,6.0,7.0,0.0,2.172,0.0,0.0,5.0,9.0,9.0,0.0,1.0,16.0,8.0,0.0,76.0,0.375,69.046,14.0625,0.0,6.07438016528926,158.02,0.0,0.0,16.0,3.76923076923077,0.0,291.251001358032,0.0,16.0
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,2.0,3.0,0.0,1.286,0.0,0.0,6.0,3.0,6.0,0.0,0.0,11.0,5.0,0.0,50.0,0.181818181818182,43.9584,9.09090909090909,0.0,4.13265306122449,44.48,0.0,1.0,11.0,2.21453287197232,0.0,142.09299659729,0.0,11.0
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,2.0,3.0,0.0,-1.6681,0.0,0.0,0.0,3.0,4.0,0.0,0.0,6.0,3.0,0.0,20.0,0.4,20.1784,6.0,0.0,3.2,60.69,3.0,3.0,5.0,3.0,3.0,84.0299978256226,0.0,5.0
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,1.0,0.0,1.0,4.007,0.0,0.0,12.0,0.0,7.0,0.0,0.0,13.0,6.0,0.0,64.0,0.0714285714285714,56.888,9.55102040816327,0.0,4.48148148148148,0.0,0.0,0.0,14.0,2.47933884297521,0.0,179.584995269775,0.0,14.0
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0,3.0,0.0,0.8867,0.0,0.0,0.0,3.0,5.0,0.0,1.0,9.0,4.0,0.0,42.0,0.0,41.9721,7.11111111111111,1.0,2.72222222222222,65.07,0.0,1.0,9.0,1.70414201183432,1.0,152.203001022339,0.0,9.0
-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%2C1-2H3,10.0,5.0,2.0,6.62798000000001,0.0,2.0,18.0,5.0,18.0,0.0,0.0,33.0,17.0,0.0,164.0,0.285714285714286,118.057,27.585306122449,0.0,13.921231326392,68.55,0.0,0.0,35.0,8.56123662306778,0.0,428.28498840332,0.0,35.0
-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%29,5.0,3.0,1.0,5.3303,0.0,2.0,12.0,3.0,12.0,0.0,0.0,23.0,11.0,0.0,116.0,0.2,95.4168,17.8112,1.0,8.90909090909091,35.83,1.0,1.0,25.0,5.23497917906008,1.0,307.67499256134,0.0,25.0
-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%2C1-3H3,7.0,2.0,4.0,6.66240000000001,0.0,3.0,12.0,2.0,15.0,0.0,0.0,29.0,14.0,0.0,156.0,0.225806451612903,107.163,23.6586888657648,0.0,9.24038026256225,26.3,0.0,0.0,31.0,5.08680462241333,0.0,400.697988510132,0.0,31.0
-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%29,1.0,2.0,2.0,1.9051,0.0,0.0,11.0,3.0,7.0,1.0,1.0,15.0,6.0,0.0,78.0,0.0625,56.78,11.484375,0.0,4.47258979206049,53.02,0.0,0.0,16.0,2.24,1.0,237.020994186401,0.0,16.0
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,4.0,4.0,3.0,5.1935,0.0,0.0,6.0,4.0,8.0,0.0,0.0,16.0,7.0,0.0,78.0,0.25,70.629,14.0625,0.0,5.55765595463138,69.59,0.0,0.0,16.0,3.49519890260631,0.0,313.48499584198,0.0,16.0
-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%2C1-3H3,5.0,5.0,3.0,4.3952,0.0,0.0,6.0,5.0,8.0,0.0,0.0,19.0,7.0,2.0,96.0,0.263157894736842,79.445,17.0526315789474,0.0,6.18549346016647,74.3,0.0,0.0,19.0,4.79500520291363,0.0,334.159996032715,0.0,19.0
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,1.0,0.0,0.0,3.3536,0.0,0.0,12.0,0.0,7.0,0.0,0.0,12.0,6.0,0.0,58.0,0.0769230769230769,51.878,8.59171597633136,0.0,4.296875,0.0,0.0,0.0,13.0,2.25,0.0,144.131996154785,0.0,13.0
-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,2.0,2.0,4.0,6.2138,0.0,0.0,12.0,2.0,10.0,0.0,0.0,19.0,9.0,2.0,100.0,0.1,78.42,15.39,0.0,5.78,42.52,0.0,0.0,20.0,3.19113573407202,0.0,350.008993148804,0.0,20.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,2.0,0.0,-0.7827,0.0,0.0,5.0,2.0,3.0,0.0,1.0,6.0,2.0,0.0,26.0,0.0,18.7931,4.16666666666667,0.0,1.63265306122449,68.32,0.0,3.0,6.0,0.979591836734694,3.0,80.0499992370605,0.0,6.0
-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%2C1-4H3,7.0,4.0,0.0,3.4406,0.0,0.0,12.0,4.0,10.0,0.0,0.0,24.0,9.0,0.0,118.0,0.28,95.026,20.3136,0.0,9.62975778546713,46.61,0.0,0.0,25.0,5.25,0.0,302.223992347717,0.0,25.0
-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%2C1-5H3,3.0,5.0,0.0,4.1851,0.0,0.0,6.0,5.0,10.0,0.0,1.0,21.0,9.0,0.0,108.0,0.136363636363636,85.5184,17.3553719008264,1.0,7.05078125,61.21,0.0,0.0,22.0,4.48753462603878,0.0,282.26299571991,0.0,22.0
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,8.0,6.0,1.0,2.7426,0.0,0.0,0.0,6.0,9.0,0.0,0.0,18.0,8.0,0.0,80.0,0.470588235294118,69.1905,18.0,0.0,8.22684310018904,74.88,0.0,0.0,17.0,5.26748971193416,0.0,280.538994789124,0.0,17.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.0,4.0,0.0,2.8578,0.0,0.0,6.0,0.0,6.0,0.0,0.0,13.0,5.0,0.0,62.0,0.153846153846154,48.823,11.0769230769231,0.0,4.48148148148148,91.64,0.0,0.0,13.0,2.72108843537415,0.0,176.086996078491,2.0,13.0
-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%2C2H3,2.0,4.0,2.0,3.4863,0.0,0.0,6.0,4.0,8.0,0.0,1.0,18.0,7.0,0.0,96.0,0.105263157894737,65.8312,14.409972299169,0.0,5.17479191438763,46.61,0.0,0.0,19.0,2.65927977839335,0.0,277.041993141174,0.0,19.0
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,4.0,0.0,1.2598,0.0,0.0,6.0,4.0,7.0,0.0,0.0,14.0,6.0,0.0,64.0,0.285714285714286,49.121,12.0714285714286,0.0,5.77777777777778,52.6,0.0,0.0,14.0,2.99432892249527,0.0,184.105995178223,0.0,14.0
-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%2C1-4H3,5.0,5.0,0.0,2.9028,0.0,5.0,0.0,5.0,12.0,0.0,1.0,24.0,11.0,0.0,132.0,0.192307692307692,86.2782,18.7810650887574,0.0,6.9575,63.68,0.0,0.0,26.0,3.24107142857143,0.0,306.211992263794,0.0,26.0
-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%2C1-2H3,10.0,4.0,0.0,3.6004,0.0,4.0,6.0,4.0,13.0,0.0,0.0,20.0,12.0,0.0,88.0,0.5,76.823,18.05,0.0,10.6875,52.6,0.0,0.0,20.0,6.54934601664685,0.0,256.171993255615,0.0,20.0
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,1.0,0.0,0.0,2.81,0.0,0.0,6.0,0.0,5.0,0.0,0.0,9.0,4.0,0.0,40.0,0.111111111111111,40.531,7.11111111111111,0.0,3.2396694214876,0.0,0.0,0.0,9.0,2.0,0.0,108.098997116089,0.0,9.0
-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%2C1-2H3,8.0,7.0,1.0,4.4667,0.0,0.0,6.0,7.0,10.0,0.0,1.0,23.0,9.0,0.0,116.0,0.333333333333333,94.5842,19.3263888888889,0.0,8.39273356401384,123.04,0.0,0.0,24.0,4.15879017013232,0.0,376.71799659729,0.0,24.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,1.0,5.0,4.6592,1.0,0.0,6.0,1.0,5.0,0.0,0.0,12.0,4.0,0.0,60.0,0.0,53.1568,10.0833333333333,0.0,3.39506172839506,20.23,0.0,1.0,12.0,1.5625,1.0,265.329993247986,0.0,12.0
-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%2C1H3,11.0,5.0,1.0,6.3895,0.0,6.0,12.0,5.0,16.0,0.0,1.0,25.0,15.0,0.0,116.0,0.423076923076923,104.336,21.301775147929,0.0,12.3984375,77.38,0.0,0.0,26.0,8.04432132963989,0.0,355.740993499756,0.0,26.0
-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%2C1-3H3,6.0,3.0,0.0,3.4755,0.0,0.0,11.0,3.0,10.0,0.0,0.0,20.0,9.0,0.0,98.0,0.285714285714286,81.966,16.3718820861678,0.0,7.85204081632653,29.54,0.0,0.0,21.0,4.02337472607743,0.0,250.191993713379,0.0,21.0
-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%2C1-2H3,6.0,5.0,1.0,3.5856,0.0,0.0,12.0,5.0,12.0,0.0,1.0,27.0,11.0,0.0,136.0,0.206896551724138,103.2562,21.7027348394768,0.0,10.6837606837607,48.0,0.0,0.0,29.0,5.75778546712803,0.0,365.686990737915,0.0,29.0
-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%2C1-4H3,7.0,3.0,1.0,3.1641,0.0,0.0,6.0,3.0,8.0,0.0,0.0,19.0,7.0,0.0,88.0,0.368421052631579,80.101,17.0526315789474,0.0,8.3232,29.54,0.0,0.0,19.0,4.23140495867769,0.0,261.622993469238,0.0,19.0
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,5.0,4.0,4.0,3.6512,0.0,0.0,0.0,4.0,6.0,0.0,0.0,13.0,5.0,0.0,60.0,0.416666666666667,58.7885,13.0,0.0,4.48148148148148,54.57,0.0,0.0,12.0,4.1522491349481,0.0,373.727994918823,0.0,12.0
-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%2C1-2H3,7.0,4.0,3.0,6.31708,0.0,3.0,12.0,4.0,15.0,0.0,0.0,29.0,14.0,0.0,152.0,0.225806451612903,107.912,23.6586888657648,0.0,10.08,59.32,0.0,0.0,31.0,5.43751795461074,0.0,416.149989128113,0.0,31.0
-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%29,3.0,6.0,2.0,3.0873,0.0,0.0,6.0,6.0,10.0,0.0,1.0,21.0,9.0,0.0,108.0,0.136363636363636,75.8302,17.3553719008264,1.0,7.05078125,73.21,1.0,1.0,22.0,4.05,1.0,317.066992759705,0.0,22.0
-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%2C1-5H3,7.0,6.0,0.0,4.2353,0.0,0.0,6.0,6.0,9.0,0.0,1.0,19.0,8.0,0.0,90.0,0.368421052631579,79.249,17.0526315789474,0.0,7.69526627218935,95.37,0.0,0.0,19.0,5.47919143876338,0.0,283.183997154236,0.0,19.0
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,5.0,3.0,0.0,4.7952,0.0,0.0,6.0,3.0,8.0,0.0,0.0,14.0,7.0,0.0,64.0,0.357142857142857,68.977,12.0714285714286,0.0,5.77777777777778,76.43,0.0,0.0,14.0,3.96,0.0,231.217000007629,0.0,14.0
-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%29,2.0,4.0,0.0,3.2695,0.0,0.0,6.0,4.0,9.0,0.0,1.0,16.0,8.0,0.0,78.0,0.117647058823529,67.2758,12.4567474048443,0.0,6.07438016528926,67.12,1.0,1.0,17.0,3.49519890260631,1.0,222.203996658325,0.0,17.0
-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%29,4.0,3.0,1.0,1.198,0.0,0.0,11.0,5.0,13.0,1.0,2.0,26.0,12.0,0.0,144.0,0.137931034482759,91.3241,19.3222354340071,1.0,7.78799351000541,69.81,0.0,1.0,29.0,3.56033324375168,2.0,337.224991798401,0.0,29.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,2.0,0.0,1.8584,0.0,0.0,0.0,2.0,7.0,0.0,3.0,14.0,6.0,0.0,76.0,0.0,52.5584,9.2421875,0.0,3.86776859504132,6.48,0.0,0.0,16.0,1.64828303850156,0.0,172.14599609375,0.0,16.0
-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%2C1-2H3,5.0,3.0,2.0,4.3991,0.0,0.0,12.0,3.0,10.0,0.0,0.0,22.0,9.0,0.0,112.0,0.217391304347826,92.5108,18.3402646502836,0.0,7.71349862258953,46.53,1.0,1.0,23.0,4.30839002267574,1.0,411.991991996765,0.0,23.0
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,6.0,6.0,0.0,1.4807,0.0,0.0,0.0,6.0,8.0,0.0,0.0,14.0,7.0,0.0,60.0,0.461538461538462,48.4825,14.0,0.0,6.47750865051903,80.87,0.0,0.0,13.0,5.48096885813149,0.0,211.044996261597,0.0,13.0
-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%29,15.0,5.0,0.0,2.9336,0.0,8.0,0.0,5.0,17.0,0.0,0.0,20.0,16.0,0.0,78.0,0.789473684210526,82.7198,20.0,2.0,15.39,88.2,0.0,3.0,19.0,19.0588235294118,2.0,254.183994293213,0.0,19.0
-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%2C2-6H3,5.0,3.0,0.0,3.4492,0.0,3.0,0.0,3.0,12.0,0.0,0.0,22.0,11.0,0.0,116.0,0.217391304347826,85.846,18.3402646502836,0.0,6.85714285714286,43.37,0.0,0.0,23.0,3.44047080126754,0.0,276.205992698669,0.0,23.0
-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%2C1-2H3,10.0,5.0,3.0,5.0033,0.0,2.0,12.0,5.0,18.0,0.0,1.0,27.0,17.0,0.0,132.0,0.357142857142857,91.712,23.280612244898,0.0,11.2534626038781,57.65,0.0,0.0,28.0,8.09951325040563,0.0,363.205989837646,0.0,28.0
-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%29,8.0,10.0,1.0,2.9201,0.0,0.0,12.0,10.0,14.0,0.0,1.0,27.0,13.0,2.0,134.0,0.285714285714286,96.082,23.280612244898,1.0,10.6837606837607,148.45,1.0,2.0,28.0,6.77953825260299,2.0,399.706993103027,0.0,28.0
-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%29,6.0,10.0,0.0,1.1927,0.0,0.0,12.0,10.0,13.0,0.0,1.0,26.0,12.0,2.0,130.0,0.222222222222222,88.31,22.2908093278464,1.0,9.97229916897507,164.57,1.0,2.0,27.0,6.26086956521739,2.0,366.249994277954,0.0,27.0
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,3.0,1.0,0.0,1.4936,0.0,0.0,11.0,1.0,8.0,0.0,0.0,14.0,7.0,0.0,68.0,0.2,62.3268,10.5155555555556,0.0,5.18559556786704,39.67,0.0,2.0,15.0,2.5344,1.0,172.14599609375,0.0,15.0
-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%2C1H3,3.0,1.0,3.0,4.7381,0.0,0.0,18.0,2.0,11.0,0.0,1.0,24.0,10.0,0.0,128.0,0.115384615384615,87.557,18.7810650887574,0.0,7.70914127423823,22.0,0.0,0.0,26.0,4.41145833333333,0.0,315.20899105072,0.0,26.0
-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%2C1H3,6.0,4.0,4.0,5.9812,0.0,0.0,12.0,2.0,12.0,0.0,0.0,24.0,11.0,0.0,122.0,0.24,82.961,20.3136,0.0,8.5895061728395,64.28,0.0,0.0,25.0,5.49702541914548,0.0,350.614990234375,1.0,25.0
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,3.0,3.0,3.0,1.1705,0.0,0.0,6.0,4.0,8.0,1.0,1.0,14.0,7.0,0.0,66.0,0.214285714285714,50.4555,12.0714285714286,0.0,5.18559556786704,62.25,0.0,0.0,14.0,3.59183673469388,1.0,252.439993858337,0.0,14.0
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,2.0,6.0,0.0,-1.4074,0.0,0.0,0.0,6.0,6.0,0.0,1.0,12.0,5.0,0.0,58.0,0.166666666666667,35.2562,10.0833333333333,0.0,3.80622837370242,107.22,4.0,4.0,12.0,1.8595041322314,4.0,168.059995651245,0.0,12.0
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,1.0,2.0,0.0,-0.3677,0.0,0.0,6.0,3.0,5.0,1.0,0.0,10.0,4.0,0.0,46.0,0.1,35.8714,8.1,0.0,3.40828402366864,66.15,0.0,1.0,10.0,1.99111111111111,1.0,130.081996917725,0.0,10.0
-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%2C1H3,8.0,5.0,3.0,5.1946,0.0,3.0,6.0,1.0,9.0,0.0,0.0,24.0,8.0,0.0,124.0,0.32,84.316,20.3136,0.0,8.13148283418554,94.88,0.0,0.0,25.0,4.80340264650284,0.0,331.164991378784,2.0,25.0
-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%29,3.0,4.0,3.0,0.2384,0.0,0.0,6.0,5.0,8.0,1.0,1.0,15.0,7.0,0.0,72.0,0.2,49.8159,13.0666666666667,0.0,5.36507936507936,88.27,0.0,1.0,15.0,3.2256,1.0,249.991993904114,0.0,15.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,1.0,1.0,1.9222,0.0,0.0,6.0,1.0,5.0,0.0,0.0,8.0,4.0,0.0,36.0,0.0,35.8644,6.125,0.0,2.52,26.02,0.0,1.0,8.0,1.8,0.0,121.525997161865,0.0,8.0
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,4.0,3.853,0.0,0.0,0.0,0.0,3.0,0.0,0.0,6.0,2.0,0.0,22.0,0.0,63.106,6.0,0.0,2.22222222222222,0.0,0.0,0.0,5.0,3.0,0.0,531.637996673584,0.0,5.0
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,4.0,3.0,0.0,1.8637,0.0,0.0,6.0,3.0,9.0,0.0,1.0,15.0,8.0,0.0,78.0,0.25,55.3,11.484375,0.0,4.47258979206049,38.83,0.0,0.0,16.0,1.96875,0.0,192.128994941711,0.0,16.0
-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%2C1-3H3,1.0,9.0,0.0,-1.7881,1.0,1.0,6.0,9.0,11.0,0.0,0.0,32.0,10.0,0.0,186.0,0.0285714285714286,111.3691,25.1036734693878,1.0,8.29369797859691,182.82,4.0,7.0,35.0,3.37035123966942,6.0,420.247989654541,0.0,35.0
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,2.0,4.0,0.0,0.6726,0.0,0.0,0.0,3.0,4.0,1.0,0.0,6.0,3.0,0.0,20.0,0.4,21.4513,6.0,0.0,3.2,80.67,0.0,1.0,5.0,5.33333333333333,1.0,102.992999076843,0.0,5.0
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,7.0,3.0,0.0,2.9815,0.0,2.0,0.0,3.0,7.0,0.0,0.0,12.0,6.0,0.0,46.0,0.636363636363636,55.683,12.0,0.0,7.63888888888889,45.61,0.0,0.0,11.0,5.32544378698225,0.0,170.171998023987,0.0,11.0
-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%2C1-4H3,6.0,5.0,3.0,5.1914,0.0,0.0,6.0,1.0,8.0,0.0,0.0,23.0,7.0,0.0,116.0,0.260869565217391,81.839,21.0434782608696,0.0,7.92,94.88,0.0,0.0,23.0,4.98866213151927,0.0,319.153991699219,2.0,23.0
-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,3.0,0.0,5.0,6.4955,0.0,0.0,12.0,0.0,10.0,0.0,0.0,19.0,9.0,0.0,98.0,0.15,85.037,15.39,0.0,6.18549346016647,0.0,0.0,0.0,20.0,3.98615916955017,0.0,345.418991088867,0.0,20.0
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,1.0,5.0,0.0,2.3642,0.0,0.0,6.0,5.0,7.0,0.0,1.0,16.0,6.0,2.0,86.0,0.0588235294117647,54.7336,12.4567474048443,0.0,4.3491124260355,74.86,0.0,1.0,17.0,2.20415224913495,1.0,228.187996864319,0.0,17.0
-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%2C1-4H3,7.0,3.0,0.0,5.76050000000001,0.0,3.0,12.0,3.0,15.0,0.0,0.0,26.0,14.0,0.0,136.0,0.25,102.946,20.7270408163265,0.0,9.0,35.53,0.0,0.0,28.0,5.09342560553633,0.0,324.249991416931,0.0,28.0
-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%29,2.0,4.0,0.0,1.7548,0.0,0.0,10.0,4.0,8.0,0.0,1.0,14.0,7.0,0.0,70.0,0.133333333333333,52.8265,10.5155555555556,0.0,4.68,70.5,1.0,2.0,15.0,2.5344,2.0,182.11799621582,0.0,15.0
-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%29,4.0,8.0,1.0,2.0595,0.0,0.0,12.0,8.0,12.0,0.0,1.0,23.0,11.0,2.0,116.0,0.166666666666667,81.9805,19.3263888888889,1.0,8.39273356401384,138.27,1.0,2.0,24.0,5.5,2.0,345.682994842529,0.0,24.0
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,4.0,3.0,0.0,1.959,1.0,1.0,6.0,3.0,9.0,0.0,0.0,13.0,8.0,0.0,58.0,0.307692307692308,48.6803,11.0769230769231,0.0,5.671875,46.53,0.0,1.0,13.0,3.7037037037037,1.0,168.106995582581,0.0,13.0
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,4.0,2.2836,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.0,1.0,0.0,20.0,0.0,21.398,5.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,137.36799621582,0.0,4.0
-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%29,3.0,3.0,3.0,2.8125,0.0,0.0,6.0,3.0,8.0,0.0,0.0,16.0,7.0,0.0,78.0,0.1875,54.8548,14.0625,1.0,5.55765595463138,35.83,1.0,1.0,16.0,4.42361111111111,1.0,221.116993904114,0.0,16.0
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,8.0,4.0,0.0,4.4174,0.0,2.0,0.0,4.0,8.0,0.0,0.0,13.0,7.0,0.0,52.0,0.666666666666667,64.7305,13.0,0.0,7.40816326530612,86.71,0.0,0.0,12.0,6.12244897959184,0.0,223.194000244141,0.0,12.0
-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,1.0,3.0,2.0,2.87488,0.0,0.0,11.0,3.0,8.0,0.0,2.0,18.0,7.0,0.0,100.0,0.05,57.1467,13.005,0.0,4.83555555555556,58.04,0.0,1.0,20.0,2.4,1.0,242.139993667603,0.0,20.0
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,3.0,5.0,0.0,2.0803,0.0,0.0,0.0,5.0,5.0,0.0,0.0,10.0,4.0,0.0,42.0,0.333333333333333,43.8683,10.0,0.0,4.0,94.0,1.0,1.0,9.0,3.70247933884298,1.0,173.08899974823,0.0,9.0
-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%29,5.0,4.0,4.0,3.946,0.0,0.0,12.0,3.0,12.0,1.0,0.0,24.0,11.0,0.0,124.0,0.2,76.809,20.3136,0.0,8.13148283418554,95.18,0.0,0.0,25.0,5.25,1.0,354.602990150452,1.0,25.0
-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%29,2.0,3.0,0.0,2.7624,0.0,0.0,11.0,3.0,8.0,0.0,0.0,15.0,7.0,0.0,74.0,0.125,60.5638,11.484375,0.0,5.36507936507936,41.82,1.0,1.0,16.0,2.76543209876543,1.0,190.136995315552,0.0,16.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,1.0,2.34,0.0,0.0,6.0,0.0,4.0,0.0,0.0,7.0,3.0,0.0,30.0,0.0,31.452,5.14285714285714,0.0,2.34375,0.0,0.0,0.0,7.0,1.5,0.0,107.518997192383,0.0,7.0
-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%29,4.0,2.0,0.0,4.1724,0.0,19.0,0.0,3.0,14.0,1.0,0.0,27.0,13.0,0.0,154.0,0.133333333333333,105.3153,20.28,0.0,7.35626980534178,60.36,1.0,1.0,30.0,3.33615504566719,2.0,336.260991096497,0.0,30.0
-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%2C1-2H3,8.0,6.0,1.0,4.2389,0.0,0.0,17.0,7.0,15.0,0.0,1.0,27.0,14.0,0.0,136.0,0.275862068965517,101.241,21.7027348394768,0.0,10.6837606837607,65.82,0.0,0.0,29.0,5.75778546712803,0.0,369.678991317749,0.0,29.0
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,4.0,4.0,3.0,2.1609,0.0,0.0,0.0,4.0,5.0,0.0,0.0,12.0,4.0,0.0,56.0,0.363636363636364,47.9213,12.0,0.0,3.80622837370242,65.57,1.0,1.0,11.0,2.77777777777778,1.0,249.372995376587,0.0,11.0
-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%29,6.0,6.0,0.0,2.7904,0.0,2.0,10.0,7.0,11.0,0.0,1.0,21.0,10.0,0.0,102.0,0.272727272727273,81.7026,17.3553719008264,0.0,8.58501783590963,92.23,2.0,2.0,22.0,4.48753462603878,2.0,272.178994178772,0.0,22.0
-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%2C1H3,8.0,5.0,4.0,5.0234,0.0,1.0,6.0,1.0,9.0,0.0,0.0,23.0,8.0,0.0,112.0,0.347826086956522,82.312,21.0434782608696,0.0,8.90909090909091,94.88,0.0,0.0,23.0,5.5,0.0,342.595991134644,2.0,23.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,1.0,0.0,2.194,0.0,0.0,6.0,1.0,5.0,0.0,0.0,10.0,4.0,0.0,48.0,0.0,45.0654,8.1,0.0,2.93877551020408,26.02,0.0,1.0,10.0,1.75,0.0,122.105997085571,0.0,10.0
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,4.0,2.0143,0.0,0.0,0.0,0.0,2.0,0.0,0.0,5.0,1.0,0.0,20.0,0.0,16.653,5.0,0.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,120.912996292114,0.0,4.0
-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,3.0,3.0,2.0,4.0676,0.0,0.0,18.0,3.0,9.0,0.0,1.0,22.0,8.0,0.0,116.0,0.125,87.0368,16.84375,0.0,7.26643598615917,46.01,1.0,1.0,24.0,3.44047080126754,1.0,319.1059923172,0.0,24.0
-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%2C1-2H3,2.0,3.0,1.0,2.5779,0.0,2.0,6.0,3.0,8.0,0.0,1.0,16.0,7.0,0.0,84.0,0.117647058823529,59.5152,12.4567474048443,0.0,4.704,29.54,0.0,0.0,17.0,2.65140478668054,0.0,225.589994430542,0.0,17.0
-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%29,3.0,3.0,1.0,0.948800000000001,0.0,0.0,11.0,5.0,12.0,1.0,3.0,26.0,11.0,0.0,154.0,0.1,89.1661,18.0555555555556,1.0,6.51878678134903,69.81,0.0,1.0,30.0,2.78260869565217,2.0,337.224991798401,0.0,30.0
-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%2C1-2H3,2.0,2.0,0.0,3.4368,0.0,0.0,12.0,2.0,10.0,0.0,1.0,19.0,9.0,0.0,100.0,0.0952380952380952,74.6884,13.9591836734694,0.0,6.18549346016647,6.48,0.0,0.0,21.0,2.88,0.0,232.200994491577,0.0,21.0
-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%2C1H3,4.0,5.0,0.0,1.3702,3.0,1.0,6.0,5.0,9.0,0.0,0.0,15.0,8.0,0.0,70.0,0.266666666666667,52.0099,13.0666666666667,0.0,5.915,86.99,0.0,3.0,15.0,3.5,3.0,200.104994773865,0.0,15.0
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,5.0,6.0,0.0,3.6647,0.0,0.0,6.0,4.0,9.0,0.0,0.0,16.0,8.0,0.0,76.0,0.3125,64.421,14.0625,0.0,6.07438016528926,115.41,0.0,0.0,16.0,4.0768,0.0,253.130997657776,1.0,16.0
-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%2C1-2H3,7.0,5.0,4.0,4.4864,0.0,0.0,12.0,5.0,15.0,0.0,1.0,25.0,14.0,0.0,126.0,0.269230769230769,82.871,21.301775147929,0.0,9.27392257121987,57.65,0.0,0.0,26.0,6.2823147647377,0.0,362.62598991394,0.0,26.0
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,4.0,4.0,4.0,3.8734,0.0,0.0,6.0,4.0,9.0,0.0,0.0,18.0,8.0,0.0,88.0,0.222222222222222,69.161,16.0555555555556,0.0,6.43786982248521,52.6,0.0,0.0,18.0,2.96296296296296,0.0,325.917991638184,0.0,18.0
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,2.0,2.0,0.0,-0.3325,1.0,0.0,6.0,2.0,7.0,0.0,0.0,11.0,6.0,0.0,50.0,0.181818181818182,42.9557,9.09090909090909,0.0,4.13265306122449,68.1,1.0,3.0,11.0,2.5,2.0,142.09299659729,0.0,11.0
-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%2C10-11H2,4.0,2.0,0.0,3.1312,0.0,0.0,12.0,2.0,9.0,0.0,1.0,17.0,8.0,0.0,88.0,0.210526315789474,67.113,12.0554016620499,0.0,5.76,21.76,0.0,0.0,19.0,2.87970615243343,0.0,212.162994384766,0.0,19.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,1.0,3.0,0.0,2.0086,0.0,0.0,6.0,1.0,6.0,0.0,0.0,11.0,5.0,0.0,52.0,0.0909090909090909,44.4134,9.09090909090909,0.0,3.6,71.84,0.0,1.0,11.0,2.21453287197232,0.0,144.088996887207,1.0,11.0
-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%2C1-2H3,7.0,5.0,1.0,4.8867,0.0,0.0,10.0,7.0,11.0,0.0,1.0,21.0,10.0,0.0,106.0,0.318181818181818,90.838,17.3553719008264,0.0,7.51300728407908,120.8,0.0,0.0,22.0,4.2603550295858,0.0,352.695997238159,0.0,22.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,2.0,3.0,0.0,1.1788,1.0,0.0,6.0,3.0,7.0,0.0,0.0,11.0,6.0,0.0,50.0,0.181818181818182,39.4463,9.09090909090909,0.0,4.13265306122449,46.53,0.0,1.0,11.0,2.5,1.0,144.08499622345,0.0,11.0
-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%29,9.0,6.0,0.0,4.5402,0.0,0.0,6.0,6.0,10.0,0.0,0.0,22.0,9.0,0.0,104.0,0.409090909090909,92.0302,20.0454545454545,0.0,9.33333333333333,98.69,0.0,1.0,22.0,6.97887970615243,1.0,321.208995819092,0.0,22.0
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,4.0,6.0,0.0,1.2198,0.0,0.0,6.0,6.0,8.0,0.0,1.0,17.0,7.0,0.0,82.0,0.235294117647059,65.544,15.0588235294118,0.0,6.25,58.56,0.0,0.0,17.0,4.0,0.0,220.146995544434,0.0,17.0
-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%2C1H3,20.0,6.0,0.0,4.27260000000001,0.0,16.0,0.0,6.0,24.0,0.0,1.0,30.0,23.0,0.0,130.0,0.666666666666667,118.2654,28.0333333333333,0.0,18.56,96.22,3.0,3.0,30.0,13.9171597633136,3.0,384.257989883423,0.0,30.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,1.0,3.0,0.0,1.1599,0.0,0.0,5.0,2.0,5.0,0.0,1.0,10.0,4.0,0.0,48.0,0.1,36.767,8.1,0.0,2.93877551020408,63.64,0.0,0.0,10.0,1.55017301038062,0.0,134.073997497559,1.0,10.0
-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%29,2.0,3.0,1.0,1.9908,1.0,1.0,6.0,4.0,7.0,0.0,1.0,14.0,6.0,0.0,68.0,0.142857142857143,57.6008,12.0714285714286,0.0,4.68,55.12,0.0,1.0,14.0,2.34319526627219,1.0,248.014995574951,0.0,14.0
-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%2C1-2H3,8.0,4.0,4.0,7.46098,0.0,3.0,12.0,4.0,15.0,0.0,0.0,30.0,14.0,0.0,160.0,0.25,130.392,24.638671875,0.0,9.86805555555556,59.32,0.0,0.0,32.0,5.50676378772112,0.0,645.861989021301,0.0,32.0
-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%29,4.0,6.0,1.0,0.5846,0.0,0.0,6.0,4.0,10.0,0.0,2.0,17.0,9.0,0.0,84.0,0.222222222222222,59.2281,13.4320987654321,2.0,6.25,86.34,0.0,1.0,18.0,4.0,1.0,245.584995269775,1.0,18.0
-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,0.0,0.0,11.0,5.8616,0.0,0.0,0.0,0.0,6.0,0.0,0.0,21.0,5.0,0.0,164.0,0.0,92.452,13.44,0.0,2.22222222222222,0.0,0.0,0.0,25.0,0.473372781065089,0.0,510.092987060547,0.0,25.0
-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%2C1-2H3,7.0,6.0,0.0,3.5942,0.0,0.0,11.0,7.0,11.0,0.0,1.0,20.0,10.0,0.0,98.0,0.333333333333333,79.75,16.3718820861678,0.0,7.85204081632653,100.3,0.0,0.0,21.0,4.76470588235294,0.0,297.190997123718,0.0,21.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,2.0,4.0,4.04356,0.0,0.0,6.0,2.0,6.0,0.0,0.0,14.0,5.0,0.0,68.0,0.0,55.912,12.0714285714286,0.0,4.68,47.58,0.0,0.0,14.0,2.02040816326531,0.0,265.913993835449,0.0,14.0
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,5.0,5.0,0.0,2.3119,0.0,3.0,0.0,5.0,8.0,0.0,0.0,14.0,7.0,0.0,60.0,0.384615384615385,62.3448,14.0,0.0,6.47750865051903,79.48,1.0,1.0,13.0,6.1875,1.0,200.177997589111,0.0,13.0
-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%2C1H3,4.0,3.0,2.0,2.2549,0.0,0.0,17.0,3.0,10.0,0.0,1.0,22.0,9.0,0.0,116.0,0.166666666666667,77.7782,16.84375,0.0,7.26643598615917,30.71,0.0,0.0,24.0,3.92561983471074,0.0,300.278993606567,0.0,24.0
-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%2C1H2,0.0,0.0,8.0,5.6828,0.0,0.0,0.0,0.0,6.0,0.0,0.0,18.0,5.0,0.0,114.0,0.0,81.216,13.005,0.0,3.17896274653031,0.0,0.0,0.0,20.0,0.998959417273673,0.0,403.733989715576,0.0,20.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.0,4.0,3.0,3.1964,0.0,0.0,6.0,4.0,7.0,0.0,1.0,16.0,6.0,0.0,86.0,0.117647058823529,62.6032,12.4567474048443,0.0,4.3491124260355,62.68,0.0,0.0,17.0,2.48828125,0.0,292.5299949646,0.0,17.0
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,1.0,0.0,1.5196,0.0,3.0,0.0,1.0,4.0,0.0,0.0,7.0,3.0,0.0,30.0,0.0,28.092,5.14285714285714,0.0,2.34375,17.07,0.0,0.0,7.0,1.5,0.0,88.0649976730347,0.0,7.0
-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,3.0,3.0,2.0,3.5533,0.0,0.0,18.0,3.0,9.0,0.0,1.0,22.0,8.0,0.0,116.0,0.125,81.9848,16.84375,0.0,7.26643598615917,46.01,1.0,1.0,24.0,3.44047080126754,1.0,302.650992393494,0.0,24.0
-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%2C1H3,8.0,4.0,3.0,4.6024,0.0,1.0,11.0,5.0,12.0,0.0,1.0,23.0,11.0,0.0,112.0,0.333333333333333,91.852,19.3263888888889,0.0,9.474609375,47.36,0.0,0.0,24.0,5.5,0.0,360.542991638184,0.0,24.0
-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%2C1-2H3,8.0,8.0,0.0,4.09318,0.0,0.0,18.0,8.0,14.0,0.0,1.0,30.0,13.0,0.0,148.0,0.25,106.781,24.638671875,0.0,12.8888888888889,103.56,0.0,0.0,32.0,6.99768595041322,0.0,386.257990837097,0.0,32.0
-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%2C1-3H3,4.0,3.0,2.0,3.99,0.0,3.0,11.0,4.0,9.0,0.0,1.0,21.0,8.0,0.0,108.0,0.181818181818182,86.1128,17.3553719008264,0.0,7.05078125,50.94,1.0,1.0,22.0,4.48753462603878,1.0,309.090992927551,0.0,22.0
-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%29,1.0,3.0,3.0,0.9875,0.0,0.0,6.0,4.0,6.0,1.0,1.0,13.0,5.0,0.0,64.0,0.0769230769230769,48.6964,11.0769230769231,0.0,4.02216066481994,79.04,0.0,1.0,13.0,2.08333333333333,1.0,238.436994552612,0.0,13.0
-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%2C3-4H2,2.0,4.0,3.0,2.8514,0.0,0.0,0.0,4.0,7.0,0.0,1.0,16.0,6.0,0.0,86.0,0.117647058823529,62.8682,12.4567474048443,0.0,4.3491124260355,62.68,0.0,0.0,17.0,2.48828125,0.0,292.5299949646,0.0,17.0
-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%2C1-6H3,4.0,2.0,0.0,5.6705,2.0,0.0,12.0,2.0,10.0,0.0,0.0,23.0,9.0,0.0,120.0,0.166666666666667,96.5196,19.3263888888889,0.0,7.48611111111111,40.46,0.0,2.0,24.0,4.15879017013232,2.0,284.228992462158,0.0,24.0
-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%29,7.0,10.0,0.0,7.4685,1.0,0.0,23.0,6.0,16.0,0.0,0.0,36.0,15.0,0.0,188.0,0.179487179487179,135.6946,28.9940828402367,0.0,13.3752066115702,178.41,1.0,2.0,39.0,7.15856633514731,2.0,470.291989326477,2.0,39.0
-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%2C1H3,6.0,3.0,2.0,3.6629,0.0,3.0,11.0,4.0,9.0,0.0,1.0,20.0,8.0,0.0,100.0,0.285714285714286,79.9058,16.3718820861678,0.0,7.31985731272295,50.94,1.0,1.0,21.0,4.25,1.0,297.079993247986,0.0,21.0
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.0,1.0,1.0,3.3431,1.0,0.0,6.0,1.0,6.0,0.0,0.0,12.0,5.0,0.0,60.0,0.0833333333333333,51.8168,10.0833333333333,0.0,3.39506172839506,20.23,0.0,1.0,12.0,2.49307479224377,1.0,171.561995506287,0.0,12.0
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,6.0,4.0,0.0,2.04,0.0,0.0,6.0,4.0,9.0,0.0,0.0,16.0,8.0,0.0,72.0,0.375,58.355,14.0625,0.0,7.35,52.6,0.0,0.0,16.0,4.0768,0.0,208.127994537354,0.0,16.0
-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%29,3.0,2.0,3.0,1.7755,0.0,0.0,6.0,3.0,8.0,1.0,0.0,14.0,7.0,0.0,66.0,0.214285714285714,52.6605,12.0714285714286,0.0,5.18559556786704,49.36,0.0,0.0,14.0,3.59183673469388,1.0,250.44399356842,0.0,14.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,2.0,0.0,1.0,0.9314,0.0,0.0,0.0,0.0,4.0,0.0,0.0,7.0,3.0,0.0,28.0,0.333333333333333,33.6194,7.0,1.0,2.34375,0.0,0.0,0.0,6.0,6.0,0.0,109.5149974823,0.0,6.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,3.0,2.0,1.0,0.857199999999999,0.0,0.0,6.0,3.0,7.0,1.0,0.0,13.0,6.0,0.0,60.0,0.230769230769231,47.2355,11.0769230769231,0.0,5.0242214532872,49.36,0.0,0.0,13.0,3.7037037037037,1.0,191.548995018005,0.0,13.0
-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%29,2.0,4.0,0.0,2.3227,0.0,0.0,6.0,4.0,8.0,0.0,1.0,16.0,7.0,0.0,84.0,0.117647058823529,61.4688,12.4567474048443,0.0,4.704,51.05,1.0,1.0,17.0,2.83111111111111,1.0,206.135994911194,0.0,17.0
-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%2C1-2H3,4.0,2.0,0.0,2.9067,0.0,0.0,12.0,2.0,8.0,0.0,0.0,18.0,7.0,0.0,88.0,0.210526315789474,73.421,14.409972299169,0.0,6.9632,20.31,0.0,0.0,19.0,3.75,0.0,222.181994438171,0.0,19.0
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,2.0,0.0,0.0,0.8595,0.0,0.0,6.0,0.0,6.0,0.0,0.0,10.0,5.0,0.0,44.0,0.2,44.6301,8.1,0.0,4.0,27.64,0.0,1.0,10.0,3.11111111111111,0.0,122.105997085571,0.0,10.0
-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%2C1-8H3,10.0,2.0,0.0,8.696,0.0,4.0,0.0,2.0,22.0,0.0,0.0,33.0,21.0,0.0,152.0,0.303030303030303,143.936,31.030303030303,0.0,16.6316928069227,26.3,0.0,0.0,33.0,13.0375735626981,0.0,404.338989257812,0.0,33.0
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,4.0,0.0,1.2099,0.0,0.0,6.0,4.0,5.0,0.0,1.0,12.0,4.0,2.0,66.0,0.0,40.029,8.59171597633136,0.0,2.75,75.11,1.0,1.0,13.0,1.33136094674556,1.0,178.14799785614,0.0,13.0
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,2.0,2.0,2.0,1.3655,0.0,0.0,6.0,3.0,5.0,1.0,0.0,13.0,4.0,0.0,62.0,0.153846153846154,48.031,11.0769230769231,0.0,4.48148148148148,49.36,0.0,0.0,13.0,2.26843100189036,1.0,214.99099445343,0.0,13.0
-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%2C1-2H3,6.0,5.0,0.0,3.2731,0.0,4.0,0.0,5.0,12.0,0.0,1.0,22.0,11.0,0.0,106.0,0.260869565217391,89.4827,18.3402646502836,0.0,9.33333333333333,80.7,0.0,1.0,23.0,4.99671268902038,1.0,298.257994651794,0.0,23.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,4.0,0.0,-0.1122,2.0,0.0,6.0,4.0,5.0,0.0,1.0,8.0,4.0,0.0,36.0,0.0,25.3616,6.125,0.0,2.52,66.24,0.0,2.0,8.0,1.8,2.0,108.055997848511,0.0,8.0
-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%2C1-4H3,2.0,2.0,0.0,3.8307,0.0,0.0,6.0,2.0,9.0,0.0,1.0,16.0,8.0,0.0,84.0,0.117647058823529,65.5829,12.4567474048443,0.0,4.704,21.26,0.0,1.0,17.0,2.83111111111111,1.0,198.159995079041,0.0,17.0
-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%2C1H3,3.0,3.0,4.0,2.9464,0.0,0.0,12.0,4.0,10.0,0.0,1.0,20.0,9.0,0.0,104.0,0.142857142857143,69.3927,16.3718820861678,0.0,6.40582726326743,46.92,0.0,1.0,21.0,3.62130177514793,1.0,294.598992347717,0.0,21.0
-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%2C1H3,5.0,4.0,2.0,3.6534,0.0,2.0,11.0,5.0,10.0,0.0,2.0,22.0,9.0,0.0,116.0,0.208333333333333,83.895,16.84375,0.0,7.26643598615917,49.17,0.0,0.0,24.0,3.75308641975309,0.0,325.089992523193,0.0,24.0
-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%2C1-2H3,5.0,3.0,2.0,4.1809,0.0,0.0,12.0,3.0,10.0,0.0,0.0,22.0,9.0,0.0,112.0,0.217391304347826,87.1308,18.3402646502836,0.0,7.71349862258953,46.53,1.0,1.0,23.0,4.30839002267574,1.0,323.089991569519,0.0,23.0
-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%2C1-3H3,7.0,3.0,1.0,2.9871,0.0,0.0,6.0,3.0,7.0,0.0,0.0,18.0,6.0,0.0,82.0,0.388888888888889,75.28,16.0555555555556,0.0,8.22684310018904,29.54,0.0,0.0,18.0,3.99583766909469,0.0,249.611993789673,0.0,18.0
-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%2C1-2H3,1.0,3.0,2.0,3.3479,0.0,3.0,6.0,3.0,7.0,0.0,1.0,18.0,6.0,0.0,108.0,0.05,66.5862,13.005,0.0,3.76470588235294,37.38,0.0,0.0,20.0,1.47635524798155,0.0,273.053993225098,0.0,20.0
-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,0.0,0.0,7.0,5.2415,0.0,0.0,0.0,0.0,6.0,0.0,0.0,17.0,5.0,0.0,108.0,0.0,76.098,12.0554016620499,0.0,2.93877551020408,0.0,0.0,0.0,19.0,0.900890548692904,0.0,368.280990600586,0.0,19.0
-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%29,3.0,2.0,2.0,1.5106,0.0,0.0,6.0,3.0,8.0,1.0,0.0,14.0,7.0,0.0,66.0,0.214285714285714,52.2455,12.0714285714286,0.0,5.18559556786704,49.36,0.0,0.0,14.0,3.59183673469388,1.0,227.001994132996,0.0,14.0
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,3.0,6.0,0.0,-0.1902,0.0,0.0,0.0,6.0,5.0,0.0,0.0,8.0,4.0,0.0,30.0,0.428571428571429,39.6968,8.0,2.0,3.9375,149.36,0.0,6.0,7.0,7.2,6.0,144.184001922607,0.0,7.0
-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%2C1-14H3,13.0,17.0,0.0,1.1966,0.0,4.0,0.0,17.0,25.0,0.0,4.0,66.0,24.0,0.0,344.0,0.188405797101449,240.8297,58.5696282293636,1.0,25.0956734847771,239.87,5.0,6.0,69.0,14.5880490700435,6.0,862.517977714539,0.0,69.0
-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%2C1-2H3,8.0,5.0,0.0,2.2152,0.0,2.0,6.0,5.0,13.0,0.0,1.0,18.0,12.0,0.0,80.0,0.444444444444444,65.384,16.0555555555556,0.0,8.99173553719008,65.49,0.0,0.0,18.0,5.68047337278106,0.0,234.145994186401,0.0,18.0
-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%29,1.0,4.0,0.0,-0.66072,0.0,0.0,6.0,4.0,8.0,0.0,1.0,14.0,7.0,0.0,72.0,0.0666666666666667,48.7105,10.5155555555556,0.0,4.24489795918367,117.6,0.0,4.0,15.0,2.17283950617284,3.0,180.129997253418,0.0,15.0
-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%2C1-9H3,9.0,9.0,0.0,5.0378,0.0,12.0,0.0,9.0,22.0,0.0,2.0,52.0,21.0,0.0,280.0,0.157894736842105,198.8427,41.6288088642659,1.0,18.5077660037741,103.19,0.0,1.0,57.0,9.10374554102259,1.0,662.459982872009,0.0,57.0
-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%2C1-4H3,6.0,4.0,0.0,5.26898000000001,0.0,6.0,12.0,4.0,13.0,0.0,0.0,26.0,12.0,0.0,140.0,0.214285714285714,98.456,20.7270408163265,0.0,8.16326530612245,59.32,0.0,0.0,28.0,4.07756232686981,0.0,326.245991706848,0.0,28.0
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,1.0,2.0,2.86508,0.0,0.0,6.0,1.0,5.0,0.0,0.0,10.0,4.0,0.0,46.0,0.0,41.177,8.1,0.0,3.40828402366864,23.79,0.0,0.0,10.0,1.75,0.0,168.989995956421,0.0,10.0
-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%2C3H2,0.0,0.0,6.0,5.2702,0.0,1.0,0.0,0.0,6.0,0.0,0.0,18.0,5.0,0.0,120.0,0.0,78.054,11.7959183673469,0.0,2.86127547666009,0.0,0.0,0.0,21.0,0.855424370683894,0.0,356.849990844727,0.0,21.0
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,3.0,0.0,2.5746,0.0,0.0,15.0,5.0,8.0,0.0,2.0,15.0,7.0,0.0,84.0,0.0,63.805,10.1730103806228,0.0,3.7856,99.33,0.0,0.0,17.0,1.85123966942149,0.0,228.256999015808,0.0,17.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.0,2.2986,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,1.0,0.0,12.0,0.0,27.495,4.0,0.0,1.33333333333333,0.0,0.0,0.0,3.0,0.0,0.0,207.271997451782,0.0,3.0
-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%29,2.0,3.0,1.0,0.6209,0.0,0.0,6.0,3.0,8.0,0.0,1.0,14.0,7.0,0.0,64.0,0.142857142857143,54.7514,12.0714285714286,0.0,5.77777777777778,69.19,0.0,2.0,14.0,4.38781163434903,2.0,201.575996398926,0.0,14.0
-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%2C1-2H3,5.0,2.0,3.0,5.2059,0.0,0.0,12.0,2.0,12.0,0.0,0.0,21.0,11.0,0.0,106.0,0.227272727272727,88.121,17.3553719008264,0.0,7.51300728407908,18.46,0.0,0.0,22.0,4.48753462603878,0.0,330.532991409302,0.0,22.0
-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%2C1H2,0.0,1.0,6.0,4.4814,0.0,1.0,0.0,1.0,6.0,0.0,1.0,19.0,5.0,0.0,134.0,0.0,77.575,11.6370510396975,0.0,2.68698347107438,12.53,0.0,0.0,23.0,0.757396449704142,0.0,372.848990440369,0.0,23.0
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,2.0,0.0,1.0,0.9314,0.0,0.0,0.0,0.0,4.0,0.0,0.0,7.0,3.0,0.0,28.0,0.333333333333333,33.6194,7.0,1.0,2.34375,0.0,0.0,0.0,6.0,6.0,0.0,109.5149974823,0.0,6.0
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,3.0,3.0,0.0,2.6734,0.0,2.0,0.0,3.0,7.0,0.0,1.0,12.0,6.0,0.0,52.0,0.25,51.3492,10.0833333333333,0.0,5.61224489795918,45.61,0.0,0.0,12.0,3.515625,0.0,170.171998023987,0.0,12.0
-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%29,8.0,5.0,0.0,4.0218,0.0,2.0,11.0,6.0,11.0,0.0,1.0,24.0,10.0,0.0,120.0,0.32,91.9362,20.3136,0.0,9.08734693877551,73.59,0.0,1.0,25.0,4.60117700316885,1.0,308.207992553711,0.0,25.0
-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%2C1-3H3,9.0,5.0,1.0,4.0041,0.0,2.0,0.0,5.0,15.0,0.0,0.0,23.0,14.0,0.0,104.0,0.391304347826087,96.3467,21.0434782608696,0.0,11.5362663495838,80.7,0.0,1.0,23.0,7.18367346938776,1.0,333.710993766785,0.0,23.0
-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%2C2-4H3,7.0,4.0,0.0,4.7849,0.0,2.0,6.0,4.0,14.0,0.0,0.0,24.0,13.0,0.0,118.0,0.28,95.9615,20.3136,0.0,9.62975778546713,63.97,0.0,0.0,25.0,6.68244575936884,0.0,324.271993637085,0.0,25.0
-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%2C1-3H3,6.0,5.0,1.0,5.0817,0.0,0.0,11.0,6.0,11.0,0.0,1.0,22.0,10.0,0.0,112.0,0.260869565217391,90.622,18.3402646502836,0.0,7.71349862258953,99.8,0.0,0.0,23.0,4.30839002267574,0.0,346.642994880676,0.0,23.0
-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%2C1-2H3,7.0,5.0,1.0,4.6039,0.0,0.0,16.0,6.0,16.0,0.0,1.0,25.0,15.0,0.0,128.0,0.259259259259259,92.258,19.7530864197531,0.0,9.27392257121987,70.79,0.0,0.0,27.0,5.48960302457467,0.0,345.652991294861,0.0,27.0
-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%2C1-3H3,3.0,2.0,0.0,2.8873,0.0,0.0,12.0,1.0,8.0,0.0,1.0,20.0,7.0,0.0,106.0,0.136363636363636,85.2199,14.9173553719008,1.0,6.40582726326743,32.98,0.0,1.0,22.0,3.12244897959184,1.0,264.267995834351,0.0,22.0
-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%2C1-5H3,8.0,5.0,0.0,6.6296,0.0,0.0,18.0,5.0,13.0,0.0,1.0,33.0,12.0,0.0,174.0,0.222222222222222,134.1029,26.0740740740741,0.0,11.8231449442522,59.59,0.0,2.0,36.0,5.55555555555556,2.0,412.318989753723,0.0,36.0
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,5.0,5.0,0.0,4.2636,0.0,0.0,6.0,5.0,9.0,0.0,0.0,16.0,8.0,0.0,76.0,0.3125,72.117,14.0625,0.0,6.07438016528926,94.89,0.0,0.0,16.0,3.76923076923077,0.0,263.214999198914,0.0,16.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.0,1.0,0.0,1.0921,0.0,0.0,5.0,2.0,4.0,0.0,1.0,7.0,3.0,0.0,30.0,0.142857142857143,24.0955,5.14285714285714,0.0,2.34375,30.21,0.0,0.0,7.0,1.18518518518519,0.0,92.0529975891113,0.0,7.0
-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,0.0,1.0,7.0,4.4527,0.0,0.0,0.0,1.0,6.0,0.0,1.0,18.0,5.0,0.0,122.0,0.0,75.619,11.7959183673469,0.0,2.72,12.53,0.0,0.0,21.0,0.783673469387755,0.0,384.279990196228,0.0,21.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,1.0,0.0,2.3218,0.0,3.0,0.0,1.0,4.0,0.0,0.0,10.0,3.0,0.0,50.0,0.0,41.779,8.1,0.0,2.56,17.07,0.0,0.0,10.0,2.28571428571429,0.0,124.097996711731,0.0,10.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,1.0,2.0,0.0,1.2774,0.0,0.0,6.0,2.0,6.0,0.0,0.0,9.0,5.0,0.0,40.0,0.111111111111111,37.4064,7.11111111111111,0.0,3.2396694214876,35.25,0.0,1.0,9.0,2.0,0.0,114.082997322083,0.0,9.0
-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%29,9.0,7.0,0.0,2.8301,0.0,0.0,0.0,7.0,11.0,0.0,0.0,16.0,10.0,0.0,66.0,0.6,72.0123,16.0,0.0,9.07407407407407,128.53,1.0,1.0,15.0,7.8641975308642,1.0,269.198999404907,0.0,15.0
-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%29,13.0,6.0,0.0,7.1504,0.0,0.0,24.0,8.0,22.0,2.0,0.0,50.0,21.0,4.0,264.0,0.240740740740741,198.2655,41.1694101508916,1.0,18.5562130177515,142.08,0.0,1.0,54.0,11.2753019575177,3.0,670.577987670898,0.0,54.0
-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%29,4.0,3.0,0.0,-2.3629,0.0,0.0,0.0,4.0,6.0,2.0,0.0,11.0,5.0,0.0,48.0,0.4,39.7369,11.0,0.0,4.13265306122449,114.88,0.0,2.0,10.0,6.4,2.0,169.031997680664,0.0,10.0
-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,0.0,1.0,6.0,3.6169,0.0,0.0,0.0,1.0,6.0,0.0,1.0,19.0,5.0,0.0,146.0,0.0,75.941,10.6875,0.0,2.16659725114536,12.53,0.0,0.0,24.0,0.532778355879292,0.0,372.848990440369,0.0,24.0
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,2.0,0.0,1.9404,1.0,0.0,11.0,2.0,5.0,0.0,1.0,11.0,4.0,0.0,56.0,0.0,43.4078,7.63888888888889,0.0,3.1640625,33.12,0.0,1.0,12.0,1.45124716553288,1.0,138.104996681213,0.0,12.0
-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%2C1-5H3,11.0,6.0,0.0,5.2961,0.0,4.0,6.0,6.0,13.0,0.0,1.0,26.0,12.0,0.0,128.0,0.407407407407407,107.62,22.2908093278464,0.0,10.518626734843,67.31,0.0,0.0,27.0,6.84297520661157,0.0,348.297993659973,0.0,27.0
-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%2C1-2H3,13.0,5.0,0.0,3.7177,0.0,3.0,6.0,5.0,16.0,0.0,1.0,24.0,15.0,0.0,110.0,0.52,92.762,20.3136,0.0,12.3688888888889,46.15,0.0,0.0,25.0,7.42439737034332,0.0,308.203991889954,0.0,25.0
-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%2C2-6H3,6.0,3.0,0.0,4.002,0.0,3.0,0.0,3.0,12.0,0.0,0.0,22.0,11.0,0.0,116.0,0.260869565217391,87.21,18.3402646502836,0.0,6.85714285714286,43.37,0.0,0.0,23.0,3.44047080126754,0.0,276.205992698669,0.0,23.0
-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%29,6.0,4.0,6.0,3.4734,0.0,0.0,0.0,4.0,11.0,0.0,1.0,22.0,10.0,0.0,108.0,0.272727272727273,91.0294,20.0454545454545,2.0,8.203125,74.06,2.0,4.0,22.0,5.8641975308642,4.0,420.85399055481,0.0,22.0
-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%2C1-4H3,10.0,7.0,0.0,5.504,0.0,0.0,6.0,7.0,12.0,0.0,0.0,23.0,11.0,2.0,110.0,0.434782608695652,101.0857,21.0434782608696,0.0,9.474609375,140.21,0.0,1.0,23.0,8.08080808080808,1.0,373.331998825073,0.0,23.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,2.0,1.9352,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,1.0,0.0,12.0,0.0,20.846,4.0,0.0,1.33333333333333,0.0,0.0,0.0,3.0,0.0,0.0,94.9279975891113,0.0,3.0
-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%2918,0.0,0.0,12.0,6.223,0.0,0.0,0.0,0.0,6.0,0.0,0.0,22.0,5.0,0.0,172.0,0.0,97.546,14.3520710059172,0.0,2.33333333333333,0.0,0.0,0.0,26.0,0.478710002519526,0.0,545.545986175537,0.0,26.0
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,12.0,4.0,0.0,6.6944,0.0,6.0,0.0,4.0,10.0,0.0,0.0,17.0,9.0,0.0,68.0,0.75,89.7045,17.0,0.0,11.1111111111111,102.78,0.0,0.0,16.0,9.679012345679,0.0,287.306000709534,0.0,16.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,3.0,2.0,0.0,0.7355,0.0,0.0,0.0,2.0,5.0,0.0,0.0,7.0,4.0,0.0,24.0,0.5,26.83,7.0,0.0,4.16666666666667,26.3,0.0,0.0,6.0,3.84,0.0,92.0529975891113,0.0,6.0
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,1.0,2.0,0.0,-1.029,0.0,0.0,0.0,2.0,3.0,0.0,0.0,4.0,2.0,0.0,10.0,0.333333333333333,14.1716,4.0,0.0,3.0,40.46,2.0,2.0,3.0,4.0,2.0,56.019998550415,0.0,3.0
-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%29,3.0,5.0,0.0,0.653800000000002,0.0,2.0,11.0,6.0,10.0,1.0,2.0,23.0,9.0,0.0,126.0,0.12,79.3201,17.8112,1.0,6.71883656509695,94.48,0.0,1.0,25.0,3.25443786982249,2.0,294.204993247986,0.0,25.0
-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%2C1-3H3,2.0,4.0,0.0,0.513199999999999,0.0,3.0,6.0,6.0,9.0,0.0,1.0,18.0,8.0,0.0,92.0,0.105263157894737,70.187,14.409972299169,0.0,5.96982167352538,60.13,0.0,0.0,19.0,2.96296296296296,0.0,232.157995223999,0.0,19.0
-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%2C1H3,6.0,3.0,1.0,3.58328,0.0,3.0,11.0,4.0,9.0,0.0,1.0,20.0,8.0,0.0,98.0,0.285714285714286,78.29,16.3718820861678,0.0,7.85204081632653,54.5,0.0,0.0,21.0,4.25,0.0,271.645994186401,0.0,21.0
-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%29,4.0,4.0,0.0,2.3964,0.0,0.0,6.0,4.0,8.0,0.0,0.0,15.0,7.0,0.0,68.0,0.266666666666667,58.8218,13.0666666666667,0.0,6.55401662049861,51.05,1.0,1.0,15.0,4.57142857142857,1.0,194.124995231628,0.0,15.0
-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%2C1H3,2.0,3.0,1.0,2.7293,0.0,0.0,12.0,3.0,7.0,0.0,0.0,19.0,6.0,0.0,106.0,0.0952380952380952,71.9028,13.9591836734694,0.0,5.080078125,46.53,1.0,1.0,21.0,2.0,1.0,263.614993095398,0.0,21.0
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,1.0,1.0,1.0,-1.0249,0.0,0.0,0.0,2.0,3.0,1.0,0.0,5.0,2.0,0.0,16.0,0.25,16.4135,5.0,0.0,2.25,40.13,0.0,0.0,4.0,4.0,1.0,91.4729976654053,0.0,4.0
-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%29,3.0,4.0,6.0,5.1001,0.0,0.0,12.0,4.0,12.0,0.0,0.0,24.0,11.0,0.0,122.0,0.12,81.6256,20.3136,1.0,8.5895061728395,65.18,2.0,2.0,25.0,4.80340264650284,2.0,375.063989639282,0.0,25.0
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,2.0,2.0,0.0,-2.9576,0.0,0.0,0.0,4.0,5.0,2.0,0.0,8.0,4.0,0.0,30.0,0.285714285714286,20.527,8.0,0.0,3.9375,80.26,0.0,0.0,7.0,7.2,2.0,112.03999710083,0.0,7.0
-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%29,5.0,4.0,4.0,7.12438,1.0,0.0,18.0,4.0,15.0,0.0,0.0,30.0,14.0,0.0,156.0,0.15625,136.591,24.638671875,0.0,10.7448015122873,73.12,0.0,2.0,32.0,5.88,2.0,648.967988967896,0.0,32.0
-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%2C1-3H3,6.0,4.0,0.0,3.9297,0.0,3.0,17.0,5.0,12.0,0.0,1.0,25.0,11.0,0.0,130.0,0.222222222222222,97.0268,19.7530864197531,0.0,8.79224376731302,60.17,1.0,1.0,27.0,5.25848800362155,1.0,314.23899269104,0.0,27.0
-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%29,7.0,11.0,0.0,7.6971,2.0,0.0,28.0,13.0,18.0,2.0,0.0,42.0,17.0,4.0,230.0,0.152173913043478,147.9572,33.3657844990548,0.0,13.7786179374081,241.29,1.0,3.0,46.0,7.37240075614367,5.0,588.449990272522,0.0,46.0
-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%29,2.0,3.0,0.0,-2.7202,0.0,0.0,0.0,5.0,5.0,2.0,2.0,13.0,4.0,0.0,70.0,0.142857142857143,36.262,9.55102040816327,0.0,3.29251700680272,89.49,0.0,0.0,14.0,1.4268727705113,2.0,176.082995414734,0.0,14.0
-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%2C1-2H3,6.0,2.0,0.0,2.0326,0.0,0.0,15.0,2.0,12.0,0.0,1.0,22.0,11.0,0.0,114.0,0.25,91.3689,16.84375,1.0,7.71349862258953,61.86,1.0,3.0,24.0,4.11032990805841,2.0,276.209993362427,0.0,24.0
-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%29,8.0,5.0,0.0,3.8082,0.0,0.0,12.0,5.0,16.0,0.0,0.0,22.0,15.0,0.0,102.0,0.347826086956522,85.0098,18.3402646502836,0.0,10.7142857142857,60.28,1.0,1.0,23.0,7.421875,1.0,282.189992904663,0.0,23.0
-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%29,4.0,5.0,0.0,1.8371,0.0,2.0,6.0,5.0,9.0,0.0,1.0,21.0,8.0,0.0,110.0,0.181818181818182,75.0786,17.3553719008264,1.0,6.62993572084481,67.76,0.0,1.0,22.0,3.34710743801653,1.0,268.186993598938,0.0,22.0
-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%29,7.0,8.0,3.0,2.901,0.0,0.0,12.0,8.0,14.0,0.0,1.0,28.0,13.0,2.0,142.0,0.241379310344828,91.3465,24.2711058263971,1.0,10.3469387755102,138.27,1.0,2.0,29.0,7.98676748582231,2.0,403.256992340088,0.0,29.0
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.0,2.0,2.0,3.0106,0.0,0.0,6.0,2.0,7.0,0.0,0.0,12.0,6.0,0.0,56.0,0.166666666666667,49.566,10.0833333333333,0.0,4.296875,18.46,0.0,0.0,12.0,2.25,0.0,198.991994857788,0.0,12.0
-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%29,3.0,3.0,2.0,3.1443,0.0,0.0,6.0,3.0,11.0,0.0,0.0,16.0,10.0,0.0,70.0,0.1875,65.6238,14.0625,0.0,8.14404432132964,41.82,1.0,1.0,16.0,6.37,1.0,249.031993865967,0.0,16.0
-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%2C1H3,4.0,3.0,2.0,3.9816,0.0,0.0,12.0,3.0,10.0,0.0,1.0,19.0,9.0,0.0,92.0,0.2,77.949,15.39,0.0,7.69526627218935,34.48,0.0,0.0,20.0,4.5,0.0,283.072993278503,0.0,20.0
-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%2C1H2,2.0,2.0,6.0,6.609,2.0,0.0,12.0,2.0,8.0,0.0,0.0,21.0,7.0,0.0,110.0,0.0909090909090909,89.0796,17.3553719008264,0.0,6.62993572084481,40.46,0.0,2.0,22.0,3.34710743801653,2.0,400.858989715576,0.0,22.0
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,1.0,0.0,0.13978,0.0,0.0,0.0,1.0,1.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,6.67,2.0,0.0,0.0,23.79,0.0,0.0,1.0,0.0,0.0,26.0179996490479,0.0,1.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,8.0,5.0,0.0,4.3783,0.0,0.0,0.0,5.0,8.0,0.0,0.0,13.0,7.0,0.0,52.0,0.666666666666667,68.353,13.0,0.0,7.40816326530612,110.96,0.0,0.0,12.0,6.12244897959184,0.0,243.250001907349,0.0,12.0
-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%2C3H3,7.0,5.0,3.0,4.9706,0.0,0.0,6.0,1.0,9.0,0.0,0.0,23.0,8.0,0.0,114.0,0.304347826086957,81.789,21.0434782608696,0.0,8.39273356401384,94.88,0.0,0.0,23.0,5.5,0.0,319.153991699219,2.0,23.0
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,2.0,4.0,0.0,1.0626,0.0,0.0,0.0,4.0,4.0,0.0,0.0,7.0,3.0,0.0,28.0,0.333333333333333,32.3179,7.0,0.0,2.34375,87.43,0.0,1.0,6.0,2.66666666666667,0.0,133.068000793457,0.0,6.0
-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%29,1.0,3.0,0.0,-1.307,0.0,0.0,6.0,3.0,6.0,0.0,1.0,12.0,5.0,0.0,62.0,0.0769230769230769,39.7885,8.59171597633136,0.0,3.39506172839506,107.43,0.0,5.0,13.0,2.04081632653061,5.0,156.107997894287,0.0,13.0
-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%2C1-2H3,8.0,5.0,1.0,6.0709,0.0,0.0,6.0,5.0,11.0,0.0,0.0,18.0,10.0,0.0,82.0,0.444444444444444,87.53,16.0555555555556,0.0,8.22684310018904,110.96,0.0,0.0,18.0,6.144,0.0,326.746999740601,0.0,18.0
-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,0.0,4.0,0.0,2.15136,0.0,0.0,15.0,6.0,9.0,0.0,1.0,20.0,8.0,0.0,108.0,0.0,76.972,14.9173553719008,0.0,6.01171875,138.2,0.0,0.0,22.0,2.493435943866,0.0,292.299997329712,0.0,22.0
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,2.0,0.0,-0.856,0.0,0.0,0.0,4.0,2.0,3.0,0.0,5.0,1.0,0.0,20.0,0.0,2.3652,5.0,0.0,1.0,86.25,0.0,0.0,4.0,0.0,3.0,138.917995452881,0.0,4.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,1.0,0.0,1.3922,1.0,0.0,6.0,1.0,4.0,0.0,0.0,7.0,3.0,0.0,30.0,0.0,28.1068,5.14285714285714,0.0,2.34375,20.23,0.0,1.0,7.0,1.5,1.0,88.0649976730347,0.0,7.0
-InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,1.0,1.0,0.86238,0.0,0.0,0.0,1.0,2.0,0.0,0.0,3.0,1.0,0.0,6.0,0.0,14.54,3.0,0.0,2.0,23.79,0.0,0.0,2.0,0.0,0.0,105.921998977661,0.0,2.0
-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%2C1H3,10.0,7.0,4.0,5.3024,0.0,0.0,12.0,5.0,16.0,0.0,0.0,30.0,15.0,0.0,150.0,0.32258064516129,98.7075,26.2539021852237,0.0,11.7438016528926,107.65,0.0,0.0,31.0,7.82840236686391,0.0,434.644988059998,1.0,31.0
-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%2C1H3,7.0,4.0,0.0,4.7202,0.0,0.0,18.0,4.0,16.0,0.0,1.0,24.0,15.0,0.0,118.0,0.269230769230769,92.78,18.7810650887574,0.0,10.2222222222222,40.58,0.0,0.0,26.0,6.68244575936884,0.0,302.223992347717,0.0,26.0
-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%2C1H3,9.0,4.0,0.0,4.0005,0.0,2.0,12.0,4.0,14.0,0.0,0.0,23.0,13.0,0.0,108.0,0.375,87.194,19.3263888888889,0.0,10.78,52.6,0.0,0.0,24.0,6.42804967129291,0.0,292.204992294312,0.0,24.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.0,0.0,0.0,2.249,0.0,0.0,6.0,0.0,5.0,0.0,0.0,8.0,4.0,0.0,34.0,0.125,35.82,6.125,0.0,3.11111111111111,0.0,0.0,0.0,8.0,1.8,0.0,96.0879974365234,0.0,8.0
-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%2C1H3,0.0,5.0,0.0,3.2908,2.0,3.0,6.0,5.0,10.0,0.0,1.0,23.0,9.0,0.0,112.0,0.0,86.6789,19.3263888888889,0.0,9.474609375,86.99,1.0,3.0,24.0,6.09418282548476,3.0,296.192992210388,0.0,24.0
-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%2C1-5H3,4.0,3.0,0.0,4.8718,0.0,0.0,12.0,3.0,14.0,0.0,0.0,22.0,13.0,0.0,108.0,0.173913043478261,95.899,18.3402646502836,1.0,8.74089490114464,27.96,0.0,0.0,23.0,5.8641975308642,0.0,270.22999382019,0.0,23.0
-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%2C1-2H3,7.0,4.0,5.0,3.243,0.0,0.0,11.0,6.0,13.0,0.0,1.0,26.0,12.0,0.0,132.0,0.259259259259259,88.76,22.2908093278464,0.0,9.46745562130178,66.12,0.0,0.0,27.0,5.09342560553633,0.0,398.082989692688,0.0,27.0
-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%2C1-5H3,9.0,6.0,0.0,5.02680000000001,0.0,0.0,17.0,7.0,18.0,0.0,1.0,31.0,17.0,0.0,158.0,0.272727272727273,118.4545,25.6198347107438,0.0,11.9234404536862,74.94,0.0,0.0,33.0,8.06584362139918,0.0,394.280990600586,0.0,33.0
-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%29,4.0,5.0,3.0,4.2536,0.0,0.0,6.0,5.0,9.0,0.0,0.0,20.0,8.0,2.0,102.0,0.2,69.9555,18.05,0.0,6.40582726326743,87.14,1.0,2.0,20.0,4.76470588235294,2.0,297.192994117737,0.0,20.0
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,1.0,0.0,0.7806,0.0,1.0,0.0,1.0,4.0,0.0,0.0,7.0,3.0,0.0,28.0,0.166666666666667,29.7478,7.0,0.0,2.34375,20.23,1.0,1.0,6.0,2.66666666666667,1.0,88.0649976730347,0.0,6.0
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,2.0,5.0,0.0,0.3715,0.0,0.0,6.0,6.0,7.0,0.0,1.0,14.0,6.0,0.0,70.0,0.142857142857143,56.9234,12.0714285714286,0.0,4.24489795918367,99.1,0.0,1.0,14.0,2.5344,0.0,200.181998252869,0.0,14.0
-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,1.0,6.0,0.0,1.988,5.0,0.0,17.0,7.0,10.0,0.0,1.0,22.0,9.0,0.0,120.0,0.0416666666666667,76.244,16.84375,0.0,6.48148148148148,131.36,0.0,5.0,24.0,3.16534777176177,5.0,292.157992362976,0.0,24.0
-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%29,3.0,6.0,0.0,2.7412,0.0,0.0,6.0,2.0,6.0,0.0,0.0,16.0,5.0,0.0,78.0,0.1875,58.2805,14.0625,0.0,5.55765595463138,135.72,1.0,2.0,16.0,3.25,2.0,218.103995323181,2.0,16.0
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,8.0,4.0,0.0,5.1944,0.0,2.0,0.0,4.0,8.0,0.0,0.0,15.0,7.0,0.0,64.0,0.571428571428571,73.9205,15.0,0.0,7.30246913580247,86.71,0.0,0.0,14.0,6.22222222222222,0.0,247.215999603271,0.0,14.0
-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%29,3.0,5.0,0.0,4.9457,1.0,0.0,17.0,6.0,12.0,1.0,0.0,23.0,11.0,2.0,122.0,0.12,84.2382,17.8112,0.0,7.48611111111111,110.53,0.0,1.0,25.0,4.34567901234568,2.0,316.252994537354,0.0,25.0
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,5.0,6.0,0.0,2.4738,0.0,0.0,0.0,6.0,7.0,0.0,0.0,12.0,6.0,0.0,50.0,0.454545454545455,56.9748,12.0,0.0,5.61224489795918,118.25,1.0,1.0,11.0,4.59183673469388,1.0,217.167000770569,0.0,11.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,3.0,0.0,-0.3602,0.0,0.0,0.0,3.0,3.0,0.0,1.0,6.0,2.0,0.0,26.0,0.0,23.9281,4.16666666666667,1.0,1.63265306122449,63.19,0.0,2.0,6.0,0.979591836734694,2.0,96.1140003204346,0.0,6.0
-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%29,6.0,5.0,0.0,0.2366,0.0,0.0,6.0,5.0,10.0,0.0,0.0,15.0,9.0,0.0,66.0,0.4,60.9252,13.0666666666667,3.0,7.30246913580247,97.78,0.0,5.0,15.0,6.22222222222222,4.0,190.144996643066,0.0,15.0
-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%2C1-4H3,19.0,4.0,0.0,6.06600000000001,0.0,14.0,0.0,4.0,19.0,0.0,0.0,26.0,18.0,0.0,106.0,0.76,106.998,26.0,0.0,18.3673469387755,52.6,0.0,0.0,25.0,15.7526753864447,0.0,328.237991333008,0.0,25.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,1.0,2.0,5.0,5.385,0.0,0.0,6.0,0.0,6.0,0.0,0.0,14.0,5.0,0.0,70.0,0.0714285714285714,60.314,12.0714285714286,0.0,4.24489795918367,45.82,0.0,0.0,14.0,2.02040816326531,0.0,295.33599281311,1.0,14.0
-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%29,4.0,5.0,0.0,3.906,0.0,0.0,16.0,5.0,13.0,0.0,1.0,21.0,12.0,0.0,108.0,0.173913043478261,83.3915,15.8790170132325,0.0,7.51300728407908,95.8,1.0,2.0,23.0,4.2603550295858,2.0,286.250995635986,0.0,23.0
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,3.0,1.0,5.0,4.9792,0.0,0.0,6.0,1.0,7.0,0.0,1.0,16.0,6.0,0.0,88.0,0.176470588235294,68.999,12.4567474048443,0.0,4.03292181069959,12.53,0.0,0.0,17.0,2.65140478668054,0.0,313.373991966248,0.0,17.0
-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%29,7.0,5.0,0.0,4.2383,0.0,0.0,6.0,5.0,10.0,0.0,0.0,19.0,9.0,0.0,90.0,0.368421052631579,81.0922,17.0526315789474,0.0,7.69526627218935,82.67,0.0,1.0,19.0,5.47919143876338,1.0,281.187996864319,0.0,19.0
-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%2C1-2H3,10.0,5.0,4.0,7.39568000000001,0.0,2.0,18.0,5.0,18.0,0.0,0.0,35.0,17.0,0.0,178.0,0.27027027027027,126.1067,29.554419284149,0.0,13.6930473372781,71.35,0.0,1.0,37.0,8.77198286722096,1.0,480.743987083435,0.0,37.0
-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%2C1-4H3,7.0,2.0,0.0,5.152,0.0,3.0,11.0,3.0,15.0,0.0,1.0,25.0,14.0,0.0,132.0,0.259259259259259,97.944,19.7530864197531,0.0,8.34714003944773,39.44,0.0,0.0,27.0,4.6464,0.0,312.238991737366,0.0,27.0
-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%29,4.0,5.0,0.0,3.7872,0.0,0.0,16.0,5.0,13.0,0.0,1.0,22.0,12.0,0.0,114.0,0.166666666666667,84.078,16.84375,0.0,7.71349862258953,106.78,1.0,2.0,24.0,4.11032990805841,2.0,302.249995231628,0.0,24.0
-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%29,3.0,3.0,1.0,2.716,0.0,0.0,6.0,3.0,9.0,0.0,0.0,14.0,8.0,0.0,64.0,0.214285714285714,56.8903,12.0714285714286,0.0,5.77777777777778,49.66,1.0,1.0,14.0,3.96,1.0,201.567995071411,0.0,14.0
-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%29,2.0,3.0,2.0,3.1005,0.0,0.0,6.0,3.0,8.0,0.0,0.0,14.0,7.0,0.0,66.0,0.142857142857143,59.8728,12.0714285714286,1.0,5.18559556786704,35.83,1.0,1.0,14.0,3.59183673469388,1.0,223.017994880676,0.0,14.0
-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%29,3.0,3.0,0.0,3.406,0.0,0.0,12.0,2.0,9.0,0.0,1.0,17.0,8.0,0.0,90.0,0.157894736842105,68.4687,12.0554016620499,0.0,5.32544378698225,37.81,0.0,1.0,19.0,2.87970615243343,1.0,210.174995422363,0.0,19.0
-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%2C1-3H3,7.0,3.0,1.0,3.1232,0.0,0.0,6.0,3.0,8.0,0.0,0.0,18.0,7.0,0.0,82.0,0.388888888888889,75.256,16.0555555555556,0.0,8.22684310018904,29.54,0.0,0.0,18.0,4.26666666666667,0.0,249.611993789673,0.0,18.0
-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%29,3.0,4.0,0.0,2.2754,0.0,0.0,6.0,4.0,9.0,0.0,0.0,14.0,8.0,0.0,64.0,0.214285714285714,57.4212,12.0714285714286,0.0,5.77777777777778,67.84,1.0,2.0,14.0,3.96,1.0,180.121995925903,0.0,14.0
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,1.0,1.0,2.0,-0.0699000000000001,0.0,0.0,0.0,2.0,3.0,1.0,0.0,7.0,2.0,0.0,30.0,0.166666666666667,25.8045,7.0,0.0,1.85185185185185,40.13,0.0,0.0,6.0,2.66666666666667,1.0,138.936996459961,0.0,6.0
-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%2C1-2H3,7.0,4.0,3.0,5.7283,0.0,0.0,6.0,4.0,10.0,0.0,0.0,20.0,9.0,0.0,94.0,0.35,82.2355,18.05,0.0,8.44444444444444,54.57,0.0,0.0,20.0,5.37890625,0.0,345.46099281311,0.0,20.0
-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%29,6.0,10.0,0.0,1.2542,0.0,0.0,11.0,11.0,13.0,0.0,2.0,25.0,12.0,2.0,126.0,0.230769230769231,86.187,21.301775147929,1.0,9.27392257121987,192.81,1.0,2.0,26.0,5.7362962962963,2.0,374.294996261597,0.0,26.0
-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%29,8.0,5.0,0.0,-1.5223,0.0,0.0,6.0,6.0,11.0,1.0,0.0,21.0,10.0,0.0,96.0,0.380952380952381,75.1344,19.047619047619,0.0,9.9039780521262,126.66,1.0,2.0,21.0,7.2,2.0,276.162993431091,0.0,21.0
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,8.0,3.0,0.0,1.589,0.0,2.0,0.0,3.0,10.0,0.0,0.0,13.0,9.0,0.0,50.0,0.666666666666667,52.8218,13.0,0.0,8.59171597633136,38.69,1.0,1.0,12.0,9.91735537190083,1.0,168.106995582581,0.0,12.0
-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%29,3.0,12.0,0.0,-0.761499999999991,0.0,0.0,0.0,13.0,19.0,1.0,4.0,50.0,18.0,0.0,266.0,0.0566037735849057,177.9026,42.7376290494838,0.0,17.64,235.44,5.0,6.0,53.0,10.8288,6.0,654.389983177185,0.0,53.0
-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%2C1-9H3,14.0,3.0,0.0,9.0599,0.0,15.0,6.0,3.0,21.0,0.0,1.0,34.0,20.0,0.0,168.0,0.4,144.035,30.225306122449,0.0,14.0741357767597,35.53,0.0,0.0,35.0,9.43638525564804,0.0,420.337988853455,0.0,35.0
-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%2C1-4H3,7.0,6.0,1.0,3.8393,0.0,0.0,5.0,7.0,9.0,0.0,1.0,18.0,8.0,0.0,86.0,0.388888888888889,73.808,16.0555555555556,0.0,6.9632,100.3,0.0,0.0,18.0,4.56599286563615,0.0,296.610997200012,0.0,18.0
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,3.0,0.0,0.9972,0.0,0.0,6.0,3.0,5.0,0.0,1.0,11.0,4.0,0.0,58.0,0.0,36.188,7.63888888888889,0.0,2.80276816608997,43.37,0.0,0.0,12.0,1.20982986767486,0.0,144.08499622345,0.0,12.0
-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%29,1.0,3.0,3.0,2.9973,0.0,0.0,12.0,3.0,8.0,0.0,1.0,16.0,7.0,0.0,80.0,0.0588235294117647,63.0777,12.4567474048443,0.0,5.55765595463138,53.93,0.0,1.0,17.0,3.49519890260631,1.0,270.485994338989,0.0,17.0
-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%2C1-3H3,4.0,3.0,1.0,3.3366,0.0,3.0,11.0,4.0,9.0,0.0,1.0,20.0,8.0,0.0,102.0,0.19047619047619,81.1028,16.3718820861678,0.0,6.84,50.94,1.0,1.0,21.0,4.49632653061224,1.0,273.637993812561,0.0,21.0
-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%29,2.0,3.0,0.0,2.5344,0.0,0.0,6.0,3.0,7.0,0.0,0.0,14.0,6.0,0.0,66.0,0.142857142857143,57.2688,12.0714285714286,0.0,5.18559556786704,41.82,1.0,1.0,14.0,3.27272727272727,1.0,178.125995635986,0.0,14.0
-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%2C1-2H3,8.0,4.0,1.0,6.67998,0.0,2.0,18.0,4.0,16.0,0.0,0.0,30.0,15.0,0.0,150.0,0.25,116.435,24.638671875,0.0,12.2963764196863,59.32,0.0,0.0,32.0,7.25925925925926,0.0,397.731989860535,0.0,32.0
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.0,1.0,1.0,1.2793,0.0,0.0,0.0,3.0,4.0,2.0,0.0,7.0,3.0,0.0,28.0,0.333333333333333,24.5665,7.0,0.0,2.34375,73.0,0.0,0.0,6.0,6.0,2.0,138.445998191833,0.0,6.0
-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%2C1-3H3,8.0,5.0,0.0,5.8421,0.0,1.0,6.0,5.0,11.0,0.0,0.0,18.0,10.0,0.0,82.0,0.444444444444444,87.737,16.0555555555556,0.0,8.22684310018904,110.96,0.0,0.0,18.0,5.68047337278106,0.0,303.305000305176,0.0,18.0
-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%29,4.0,2.0,0.0,-2.6887,0.0,0.0,0.0,5.0,6.0,3.0,0.0,10.0,5.0,0.0,42.0,0.444444444444444,28.4664,10.0,1.0,4.0,129.74,0.0,1.0,9.0,9.14285714285714,3.0,161.008997917175,0.0,9.0
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,1.0,2.0,0.0,2.3953,2.0,0.0,6.0,2.0,5.0,0.0,0.0,12.0,4.0,0.0,60.0,0.0833333333333333,48.4716,10.0833333333333,0.0,3.39506172839506,40.46,0.0,2.0,12.0,2.49307479224377,2.0,152.107995986938,0.0,12.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,1.0,4.0,0.0,1.2824,0.0,0.0,6.0,2.0,5.0,0.0,0.0,11.0,4.0,0.0,52.0,0.0909090909090909,44.0888,9.09090909090909,0.0,3.6,97.86,0.0,2.0,11.0,2.21453287197232,0.0,146.084997177124,1.0,11.0
-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,3.0,3.0,2.0,4.8419,0.0,0.0,12.0,3.0,11.0,0.0,0.0,18.0,10.0,2.0,92.0,0.157894736842105,70.762,14.409972299169,0.0,5.96982167352538,51.75,0.0,0.0,19.0,3.99583766909469,0.0,295.101994514465,0.0,19.0
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,0.0,1.6866,0.0,0.0,6.0,0.0,3.0,0.0,0.0,6.0,2.0,0.0,24.0,0.0,26.442,4.16666666666667,0.0,2.22222222222222,0.0,0.0,0.0,6.0,1.33333333333333,0.0,72.0659980773926,0.0,6.0
-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%2C1-4H3,4.0,2.0,0.0,4.2478,0.0,2.0,6.0,2.0,10.0,0.0,2.0,20.0,9.0,0.0,112.0,0.181818181818182,80.666,14.9173553719008,0.0,5.32525951557093,18.46,0.0,0.0,22.0,2.60302457466919,0.0,248.195993423462,0.0,22.0
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,5.0,6.0,0.0,2.0608,0.0,0.0,0.0,6.0,7.0,0.0,0.0,12.0,6.0,0.0,50.0,0.454545454545455,67.752,12.0,0.0,5.61224489795918,121.26,0.0,0.0,11.0,5.32544378698225,0.0,228.348003387451,0.0,11.0
-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%29,3.0,4.0,0.0,2.292,0.0,0.0,6.0,4.0,9.0,0.0,0.0,16.0,8.0,0.0,76.0,0.1875,66.8588,14.0625,0.0,6.07438016528926,45.06,1.0,1.0,16.0,3.76923076923077,1.0,204.143995285034,0.0,16.0
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,2.0,4.0,0.0,0.0637000000000001,0.0,0.0,6.0,3.0,7.0,1.0,0.0,13.0,6.0,0.0,62.0,0.153846153846154,44.6934,11.0769230769231,0.0,4.48148148148148,111.97,0.0,1.0,13.0,2.72108843537415,1.0,176.086996078491,1.0,13.0
-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%2C9H2,6.0,2.0,2.0,4.1338,0.0,0.0,11.0,3.0,9.0,0.0,1.0,19.0,8.0,0.0,92.0,0.3,77.579,15.39,0.0,7.69526627218935,27.05,0.0,0.0,20.0,4.5,0.0,283.072993278503,0.0,20.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.0,1.3687,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,1.0,0.0,6.0,0.0,16.05,3.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,59.4749984741211,0.0,2.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,1.0,2.0,0.0,3.2712,0.0,0.0,11.0,0.0,6.0,0.0,0.0,13.0,5.0,0.0,66.0,0.0714285714285714,52.77,9.55102040816327,0.0,4.02216066481994,45.82,0.0,0.0,14.0,1.92,0.0,166.114995956421,1.0,14.0
-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%29,3.0,5.0,0.0,2.1957,0.0,0.0,11.0,6.0,9.0,0.0,1.0,15.0,8.0,0.0,72.0,0.1875,59.6975,11.484375,1.0,5.915,98.64,1.0,2.0,16.0,3.8109640831758,2.0,212.192997932434,0.0,16.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,6.0,5.607,0.0,0.0,6.0,0.0,5.0,0.0,0.0,12.0,4.0,0.0,60.0,0.0,56.502,10.0833333333333,0.0,3.39506172839506,0.0,0.0,0.0,12.0,1.5625,0.0,284.783992767334,0.0,12.0
-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%29,10.0,11.0,4.0,3.0708,0.0,0.0,12.0,11.0,14.0,0.0,1.0,31.0,13.0,2.0,154.0,0.3125,93.167,27.24609375,1.0,12.4592592592593,157.68,1.0,2.0,32.0,8.69822485207101,2.0,456.244990348816,0.0,32.0
-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%2C1-2H3,8.0,4.0,4.0,6.54398,0.0,3.0,12.0,4.0,16.0,0.0,0.0,31.0,15.0,0.0,164.0,0.242424242424242,108.156,25.6198347107438,0.0,10.5081216159933,59.32,0.0,0.0,33.0,6.11862643080125,0.0,430.703988075256,0.0,33.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,2.0,2.9934,0.0,0.0,6.0,0.0,5.0,0.0,0.0,8.0,4.0,0.0,36.0,0.0,36.462,6.125,0.0,2.52,0.0,0.0,0.0,8.0,1.8,0.0,142.971996307373,0.0,8.0
-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%29,3.0,2.0,3.0,2.164,0.0,0.0,6.0,3.0,8.0,1.0,0.0,15.0,7.0,0.0,72.0,0.2,57.2555,13.0666666666667,0.0,5.36507936507936,49.36,0.0,0.0,15.0,3.5,1.0,262.454993247986,0.0,15.0
-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%2C1-2H3,7.0,6.0,1.0,4.4059,0.0,0.0,17.0,6.0,17.0,0.0,1.0,26.0,16.0,0.0,132.0,0.25,97.787,20.7270408163265,0.0,9.97229916897507,70.54,0.0,0.0,28.0,5.9972838388411,0.0,355.671991348267,0.0,28.0
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,0.0,0.0,0.561,0.0,3.0,0.0,0.0,4.0,0.0,0.0,7.0,3.0,0.0,30.0,0.0,31.8951,5.14285714285714,0.0,2.34375,27.64,0.0,1.0,7.0,1.5,0.0,86.072998046875,0.0,7.0
-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%29,3.0,5.0,0.0,1.4617,0.0,0.0,6.0,6.0,8.0,1.0,0.0,14.0,7.0,2.0,68.0,0.214285714285714,50.0405,12.0714285714286,0.0,4.68,112.86,0.0,2.0,14.0,4.38781163434903,2.0,208.153997421265,0.0,14.0
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,4.0,0.0,1.2598,0.0,0.0,6.0,4.0,9.0,0.0,0.0,14.0,8.0,0.0,64.0,0.285714285714286,49.121,12.0714285714286,0.0,5.77777777777778,52.6,0.0,0.0,14.0,3.27272727272727,0.0,184.105995178223,0.0,14.0
-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%29,6.0,7.0,4.0,5.9275,0.0,0.0,12.0,5.0,13.0,0.0,0.0,28.0,12.0,2.0,146.0,0.206896551724138,95.8458,24.2711058263971,0.0,9.42768595041322,130.16,1.0,1.0,29.0,7.0387338608913,1.0,428.686990737915,1.0,29.0
-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%2C1-3H3,9.0,3.0,0.0,6.37200000000001,0.0,0.0,18.0,3.0,18.0,0.0,0.0,28.0,17.0,0.0,140.0,0.3,113.251,22.68,0.0,11.4075,27.69,0.0,0.0,30.0,7.33506944444444,0.0,348.271990776062,0.0,30.0
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,1.0,3.0,2.0,3.007,0.0,0.0,6.0,1.0,6.0,0.0,0.0,12.0,5.0,0.0,58.0,0.0833333333333333,49.6964,10.0833333333333,0.0,3.80622837370242,71.84,0.0,1.0,12.0,2.25,0.0,202.983995437622,1.0,12.0
-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%29,9.0,11.0,0.0,2.0263,0.0,0.0,12.0,11.0,14.0,0.0,1.0,28.0,13.0,2.0,138.0,0.310344827586207,98.445,24.2711058263971,1.0,11.4075,157.68,1.0,2.0,29.0,7.65052059755546,2.0,392.263993263245,0.0,29.0
-InChI%3D1S%2FCClN%2Fc2-1-3,0.0,1.0,1.0,0.70628,0.0,0.0,0.0,1.0,2.0,0.0,0.0,3.0,1.0,0.0,6.0,0.0,11.466,3.0,0.0,2.0,23.79,0.0,0.0,2.0,0.0,0.0,61.4709987640381,0.0,2.0
-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%2C11H2,3.0,3.0,2.0,1.843,0.0,0.0,11.0,3.0,10.0,0.0,1.0,21.0,9.0,0.0,108.0,0.130434782608696,74.0632,15.8790170132325,0.0,7.51300728407908,30.71,0.0,0.0,23.0,4.2603550295858,0.0,288.267993927002,0.0,23.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.0,0.0,0.0,2.3296,0.0,0.0,6.0,0.0,5.0,0.0,0.0,8.0,4.0,0.0,34.0,0.125,36.533,6.125,0.0,3.11111111111111,0.0,0.0,0.0,8.0,1.8,0.0,96.0879974365234,0.0,8.0
-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%2C1-3H3,9.0,4.0,1.0,2.9463,0.0,0.0,6.0,4.0,9.0,0.0,0.0,21.0,8.0,0.0,96.0,0.428571428571429,84.904,19.047619047619,0.0,9.9039780521262,46.61,0.0,0.0,21.0,5.28979591836735,0.0,289.632992744446,0.0,21.0
-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%29,5.0,5.0,0.0,3.2569,0.0,1.0,10.0,5.0,12.0,0.0,1.0,18.0,11.0,0.0,88.0,0.263157894736842,73.8415,14.409972299169,0.0,6.9632,95.8,1.0,2.0,19.0,3.99583766909469,2.0,250.21799659729,0.0,19.0
-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%29,3.0,4.0,2.0,3.0321,0.0,0.0,6.0,4.0,9.0,0.0,0.0,15.0,8.0,0.0,70.0,0.2,60.9578,13.0666666666667,1.0,5.915,45.06,1.0,1.0,15.0,3.8109640831758,1.0,239.016994476318,0.0,15.0
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,1.0,1.0,0.0,2.4395,0.0,7.0,0.0,1.0,6.0,0.0,0.0,11.0,5.0,0.0,52.0,0.0909090909090909,47.3498,9.09090909090909,0.0,3.6,20.23,1.0,1.0,11.0,2.21453287197232,1.0,136.108996391296,0.0,11.0
-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%2C1-2H3,6.0,5.0,3.0,5.3687,0.0,0.0,6.0,5.0,9.0,0.0,1.0,18.0,8.0,0.0,86.0,0.333333333333333,77.658,16.0555555555556,0.0,6.9632,82.48,0.0,0.0,18.0,4.56599286563615,0.0,339.502995491028,0.0,18.0
-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%29,5.0,3.0,3.0,5.1289,0.0,0.0,12.0,3.0,11.0,0.0,0.0,23.0,10.0,0.0,116.0,0.208333333333333,82.4758,19.3263888888889,0.0,8.39273356401384,41.82,1.0,1.0,24.0,5.78566732412886,1.0,307.185991287231,0.0,24.0
-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%29,4.0,4.0,3.0,4.1549,0.0,0.0,12.0,4.0,12.0,0.0,0.0,21.0,11.0,0.0,104.0,0.181818181818182,75.9945,17.3553719008264,0.0,8.02222222222222,61.69,1.0,2.0,22.0,5.0,2.0,301.614992141724,0.0,22.0
-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%29,4.0,5.0,0.0,1.6576,0.0,0.0,6.0,5.0,8.0,0.0,1.0,16.0,7.0,0.0,76.0,0.25,67.6434,14.0625,0.0,6.07438016528926,91.26,0.0,2.0,16.0,5.26446280991736,2.0,222.21199798584,0.0,16.0
-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%2C1-5H3,7.0,5.0,0.0,1.8443,0.0,0.0,6.0,5.0,8.0,0.0,0.0,20.0,7.0,0.0,94.0,0.35,76.756,18.05,0.0,8.44444444444444,55.84,0.0,0.0,20.0,4.49632653061224,0.0,258.167993545532,0.0,20.0
-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%29,4.0,5.0,0.0,1.8306,0.0,0.0,6.0,5.0,10.0,0.0,0.0,16.0,9.0,0.0,72.0,0.25,64.8968,14.0625,1.0,7.35,57.42,1.0,1.0,16.0,5.77777777777778,1.0,206.139995574951,0.0,16.0
-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%29,5.0,4.0,1.0,3.9902,0.0,0.0,6.0,4.0,9.0,0.0,0.0,18.0,8.0,0.0,90.0,0.277777777777778,74.4552,16.0555555555556,0.0,5.96982167352538,57.37,0.0,1.0,18.0,4.26666666666667,1.0,272.56299495697,0.0,18.0
-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%2C13H2,6.0,3.0,1.0,4.02588,0.0,0.0,17.0,4.0,11.0,0.0,1.0,24.0,10.0,0.0,122.0,0.230769230769231,93.528,18.7810650887574,0.0,9.08734693877551,54.5,0.0,0.0,26.0,5.01925925925926,0.0,319.689992904663,0.0,26.0
-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%29,6.0,4.0,4.0,3.0633,0.0,0.0,12.0,5.0,14.0,1.0,1.0,24.0,13.0,0.0,122.0,0.24,76.5485,20.3136,0.0,8.5895061728395,71.48,0.0,0.0,25.0,6.0464009518144,1.0,350.614990234375,0.0,25.0
-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%29,2.0,2.0,2.0,3.9914,0.0,1.0,6.0,2.0,8.0,0.0,0.0,13.0,7.0,0.0,60.0,0.153846153846154,56.4768,11.0769230769231,0.0,5.0242214532872,32.59,1.0,1.0,13.0,3.32409972299169,1.0,209.010994911194,0.0,13.0
-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%2C1-3H3,9.0,6.0,3.0,4.1697,0.0,0.0,12.0,6.0,14.0,0.0,0.0,29.0,13.0,0.0,142.0,0.3,100.448,25.2622222222222,0.0,12.1427721594289,69.48,0.0,0.0,30.0,7.5712,0.0,389.223989486694,0.0,30.0
-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%29,4.0,3.0,0.0,1.6869,1.0,2.0,6.0,3.0,10.0,0.0,1.0,15.0,9.0,0.0,68.0,0.266666666666667,59.7055,13.0666666666667,0.0,6.55401662049861,61.27,0.0,2.0,15.0,3.8109640831758,2.0,190.140995979309,0.0,15.0
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,12.0,8.0,0.0,6.3065,0.0,0.0,0.0,8.0,10.0,0.0,0.0,19.0,9.0,0.0,82.0,0.666666666666667,95.575,19.0,0.0,9.8336483931947,171.32,0.0,0.0,18.0,8.0,0.0,362.311002731323,0.0,18.0
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,6.0,3.0,3.0,4.8439,0.0,0.0,0.0,3.0,8.0,0.0,0.0,16.0,7.0,0.0,70.0,0.4,74.55,16.0,0.0,7.35,45.61,0.0,0.0,15.0,5.77777777777778,0.0,288.541995048523,0.0,15.0
-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,2.0,4.0,2.0,3.9074,0.0,0.0,18.0,4.0,11.0,0.0,1.0,20.0,10.0,0.0,104.0,0.0909090909090909,78.514,14.9173553719008,0.0,6.84,51.56,0.0,0.0,22.0,3.4425,0.0,295.087993621826,0.0,22.0
-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%29,6.0,8.0,0.0,3.9008,0.0,0.0,6.0,4.0,8.0,0.0,0.0,23.0,7.0,2.0,116.0,0.260869565217391,88.2544,21.0434782608696,0.0,7.92,163.42,0.0,1.0,23.0,4.98866213151927,0.0,328.220994949341,2.0,23.0
-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%2C1-2H3,7.0,3.0,2.0,6.1133,0.0,3.0,12.0,3.0,15.0,0.0,0.0,26.0,14.0,0.0,136.0,0.25,103.304,20.7270408163265,0.0,9.0,35.53,0.0,0.0,28.0,5.09342560553633,0.0,371.133990287781,0.0,28.0
-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%2C1-3H3,6.0,3.0,1.0,3.3415,0.0,3.0,11.0,4.0,11.0,0.0,1.0,21.0,10.0,0.0,108.0,0.272727272727273,84.1998,17.3553719008264,0.0,7.05078125,50.94,1.0,1.0,22.0,4.73338203067933,1.0,285.648993492126,0.0,22.0
-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%2C6H2,3.0,4.0,2.0,2.4847,0.0,0.0,11.0,5.0,9.0,0.0,2.0,19.0,8.0,0.0,102.0,0.142857142857143,70.066,13.9591836734694,0.0,5.78,49.17,0.0,0.0,21.0,2.88,0.0,289.056993484497,0.0,21.0
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,5.0,6.0,0.0,3.9731,0.0,0.0,6.0,4.0,9.0,0.0,0.0,17.0,8.0,0.0,82.0,0.294117647058824,69.158,15.0588235294118,0.0,6.25,115.41,0.0,0.0,17.0,4.0,0.0,265.141997337341,1.0,17.0
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,5.0,3.0,0.0,3.5141,0.0,3.0,0.0,3.0,8.0,0.0,0.0,14.0,7.0,0.0,62.0,0.357142857142857,62.781,12.0714285714286,0.0,6.47750865051903,45.61,0.0,0.0,14.0,3.59183673469388,0.0,194.193997383118,0.0,14.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.0,2.1425,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,1.0,0.0,12.0,0.0,24.421,4.0,0.0,1.33333333333333,0.0,0.0,0.0,3.0,0.0,0.0,162.820997238159,0.0,3.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,1.0,1.0,4.0,3.5617,0.0,0.0,6.0,1.0,5.0,0.0,1.0,11.0,4.0,0.0,54.0,0.0909090909090909,48.484,9.09090909090909,0.0,3.1640625,12.89,0.0,0.0,11.0,2.5,0.0,227.884994506836,0.0,11.0
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,10.0,11.0,0.0,3.0792,0.0,0.0,0.0,11.0,14.0,0.0,0.0,21.0,13.0,0.0,90.0,0.5,89.327,21.0,0.0,11.552,159.7,0.0,0.0,20.0,9.58579881656805,0.0,336.334999084473,0.0,20.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,2.0,3.0,0.0,1.1788,1.0,0.0,6.0,3.0,6.0,0.0,0.0,11.0,5.0,0.0,50.0,0.181818181818182,39.4463,9.09090909090909,0.0,4.13265306122449,46.53,0.0,1.0,11.0,2.21453287197232,1.0,144.08499622345,0.0,11.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.0,1.9864,0.0,0.0,0.0,0.0,2.0,0.0,0.0,4.0,1.0,0.0,12.0,0.0,21.347,4.0,0.0,1.33333333333333,0.0,0.0,0.0,3.0,0.0,0.0,118.369997024536,0.0,3.0
-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%29,3.0,6.0,0.0,2.5572,0.0,0.0,12.0,6.0,10.0,0.0,1.0,19.0,9.0,2.0,98.0,0.15,73.2131,15.39,0.0,6.18549346016647,106.35,0.0,2.0,20.0,4.23140495867769,1.0,264.224996566772,0.0,20.0
-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%2C1-4H3,8.0,5.0,5.0,5.2429,0.0,2.0,6.0,5.0,8.0,0.0,1.0,25.0,7.0,0.0,124.0,0.32,88.429,23.04,0.0,9.27392257121987,97.63,0.0,0.0,25.0,5.48960302457467,0.0,385.293992996216,0.0,25.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,6.0,3.6444,0.0,0.0,0.0,0.0,5.0,0.0,0.0,12.0,4.0,0.0,60.0,0.0,57.846,10.0833333333333,0.0,3.39506172839506,0.0,0.0,0.0,12.0,1.5625,0.0,284.783992767334,0.0,12.0
-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%29,3.0,5.0,1.0,5.123,0.0,3.0,6.0,5.0,13.0,0.0,1.0,23.0,12.0,0.0,120.0,0.12,93.198,17.8112,1.0,7.92,78.2,1.0,1.0,25.0,4.15879017013232,1.0,331.718994140625,0.0,25.0
-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%29,4.0,7.0,0.0,0.40278,0.0,0.0,0.0,7.0,9.0,0.0,0.0,14.0,8.0,0.0,56.0,0.307692307692308,50.7256,14.0,1.0,8.32,110.56,2.0,2.0,13.0,6.1875,2.0,188.101996421814,0.0,13.0
-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%2C1-2H3,2.0,2.0,0.0,3.4237,2.0,0.0,12.0,2.0,10.0,0.0,0.0,17.0,9.0,0.0,88.0,0.111111111111111,68.3416,13.4320987654321,0.0,5.32544378698225,40.46,0.0,2.0,18.0,3.0625,2.0,212.162994384766,0.0,18.0
-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%29,2.0,3.0,1.0,1.0094,0.0,0.0,6.0,3.0,8.0,0.0,1.0,15.0,7.0,0.0,70.0,0.133333333333333,59.3464,13.0666666666667,0.0,5.915,69.19,0.0,2.0,15.0,5.04,2.0,213.586996078491,0.0,15.0
-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%2C1-2H3,7.0,4.0,2.0,6.49018,0.0,3.0,12.0,4.0,15.0,0.0,0.0,28.0,14.0,0.0,146.0,0.233333333333333,114.102,22.68,0.0,9.87128177393186,59.32,0.0,0.0,30.0,5.3890306122449,0.0,486.053990364075,0.0,30.0
-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%2C1-2H3,8.0,6.0,3.0,4.7768,0.0,2.0,6.0,2.0,9.0,0.0,0.0,24.0,8.0,0.0,118.0,0.333333333333333,86.2954,22.0416666666667,0.0,9.08734693877551,120.9,0.0,1.0,24.0,5.25,0.0,333.160991668701,2.0,24.0
-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%2C1-2H3,5.0,7.0,0.0,3.0791,0.0,0.0,6.0,7.0,9.0,0.0,1.0,19.0,8.0,0.0,98.0,0.25,75.7092,15.39,0.0,6.18549346016647,123.04,0.0,0.0,20.0,3.02958579881657,0.0,305.231998443604,0.0,20.0
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,2.0,0.0,0.9744,1.0,0.0,6.0,2.0,5.0,0.0,0.0,8.0,4.0,0.0,36.0,0.0,32.5192,6.125,0.0,2.52,46.25,0.0,2.0,8.0,1.8,1.0,102.071997642517,0.0,8.0
-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%2C1H3,4.0,3.0,1.0,2.2795,0.0,0.0,10.0,5.0,9.0,0.0,1.0,17.0,8.0,0.0,86.0,0.222222222222222,67.728,13.4320987654321,0.0,5.76,76.54,0.0,0.0,18.0,2.87970615243343,0.0,261.644995689392,0.0,18.0
-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%2C1-3H3,5.0,6.0,0.0,1.5879,0.0,0.0,6.0,6.0,8.0,0.0,1.0,20.0,7.0,0.0,100.0,0.238095238095238,71.1122,16.3718820861678,0.0,7.31985731272295,59.08,0.0,0.0,21.0,3.62130177514793,0.0,260.163993835449,0.0,21.0
-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%29,2.0,3.0,2.0,5.2574,1.0,6.0,6.0,3.0,10.0,0.0,0.0,19.0,9.0,0.0,98.0,0.1,79.0426,15.39,0.0,6.18549346016647,52.82,1.0,2.0,20.0,3.36596055514974,2.0,285.064992904663,0.0,20.0
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.0,1.0,0.0,2.009,1.0,0.0,6.0,1.0,5.0,0.0,0.0,9.0,4.0,0.0,42.0,0.0,37.5808,7.11111111111111,0.0,2.72222222222222,20.23,0.0,1.0,9.0,1.70414201183432,1.0,112.086997032166,0.0,9.0
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,3.0,0.0,2.5524,0.0,0.0,16.0,3.0,8.0,0.0,1.0,16.0,7.0,0.0,88.0,0.0,68.0738,11.1111111111111,0.0,4.3491124260355,64.93,0.0,2.0,18.0,2.20415224913495,0.0,198.163995742798,0.0,18.0
-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%29,4.0,4.0,1.0,2.4742,0.0,0.0,6.0,4.0,9.0,0.0,0.0,14.0,8.0,0.0,64.0,0.285714285714286,57.9327,12.0714285714286,0.0,5.77777777777778,41.57,0.0,1.0,14.0,3.96,1.0,248.014995574951,0.0,14.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,2.0,4.0,0.0,1.047,0.0,0.0,0.0,4.0,6.0,0.0,1.0,12.0,5.0,0.0,56.0,0.166666666666667,41.265,10.0833333333333,0.0,4.296875,44.76,0.0,0.0,12.0,3.515625,0.0,160.083995819092,0.0,12.0
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,0.0,1.2055,0.0,1.0,0.0,0.0,4.0,0.0,1.0,8.0,3.0,0.0,38.0,0.0,35.0522,6.125,1.0,2.08264462809917,0.0,0.0,0.0,8.0,1.8,0.0,98.0839977264404,0.0,8.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,1.0,0.0,4.0,2.5938,0.0,0.0,0.0,0.0,3.0,0.0,0.0,6.0,2.0,0.0,22.0,0.2,30.988,6.0,0.0,2.22222222222222,0.0,0.0,0.0,5.0,3.0,0.0,165.833995819092,0.0,5.0
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,3.0,5.0,0.0,1.2432,0.0,0.0,0.0,5.0,7.0,0.0,0.0,10.0,6.0,0.0,38.0,0.333333333333333,43.6968,10.0,0.0,5.76,79.48,1.0,1.0,9.0,5.53086419753086,1.0,152.13399887085,0.0,9.0
-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%2C1-3H3,5.0,4.0,1.0,2.9161,0.0,3.0,11.0,5.0,9.0,0.0,1.0,20.0,8.0,0.0,102.0,0.238095238095238,76.6008,16.3718820861678,0.0,6.84,60.17,1.0,1.0,21.0,4.49632653061224,1.0,277.625993728638,0.0,21.0
-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%2C1-2H3,7.0,4.0,2.0,6.17798,0.0,3.0,12.0,4.0,15.0,0.0,0.0,28.0,14.0,0.0,146.0,0.233333333333333,107.954,22.68,0.0,9.87128177393186,59.32,0.0,0.0,30.0,5.3890306122449,0.0,397.151989936829,0.0,30.0
-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%2C1-2H3,5.0,7.0,0.0,2.6501,0.0,0.0,11.0,8.0,10.0,0.0,1.0,19.0,9.0,0.0,96.0,0.25,79.918,15.39,0.0,6.63520408163265,133.44,0.0,0.0,20.0,3.55555555555556,0.0,305.235999107361,0.0,20.0
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,7.0,3.0,0.0,3.4735,0.0,4.0,0.0,3.0,7.0,0.0,0.0,14.0,6.0,0.0,58.0,0.538461538461538,64.777,14.0,0.0,7.3125,45.61,0.0,0.0,13.0,7.04,0.0,194.193997383118,0.0,13.0
-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%2C1-3H3,7.0,5.0,5.0,3.9521,0.0,2.0,6.0,5.0,8.0,0.0,2.0,26.0,7.0,0.0,134.0,0.259259259259259,85.1307,22.2908093278464,0.0,9.0,76.85,0.0,0.0,27.0,5.09342560553633,0.0,379.24499130249,0.0,27.0
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,3.0,6.0,0.0,2.9808,0.0,0.0,6.0,0.0,6.0,0.0,0.0,15.0,5.0,0.0,72.0,0.2,52.908,13.0666666666667,0.0,5.36507936507936,137.46,0.0,0.0,15.0,3.5,0.0,210.080995559692,3.0,15.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.0,4.0,2.0,2.6804,0.0,0.0,0.0,4.0,6.0,0.0,0.0,11.0,5.0,0.0,46.0,0.4,42.4985,11.0,0.0,4.79289940828402,54.57,0.0,0.0,10.0,4.44444444444444,0.0,213.919996261597,0.0,10.0
-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%29,8.0,4.0,6.0,6.14620000000001,0.0,2.0,12.0,4.0,16.0,0.0,1.0,35.0,15.0,0.0,182.0,0.216216216216216,120.2498,29.554419284149,2.0,12.6975308641975,48.78,0.0,2.0,37.0,10.0017236426314,2.0,470.290987014771,0.0,37.0
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,4.0,0.0,3.4448,0.0,0.0,0.0,0.0,1.0,0.0,3.0,4.0,0.0,0.0,36.0,0.0,27.68,1.0,0.0,0.0833333333333333,54.36,0.0,0.0,6.0,0.00694444444444444,0.0,123.896003723145,0.0,6.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,1.0,0.0,2.0,1.9777,0.0,0.0,0.0,0.0,4.0,0.0,0.0,5.0,3.0,0.0,14.0,0.25,25.713,5.0,0.0,4.0,0.0,0.0,0.0,4.0,4.0,0.0,106.938997268677,0.0,4.0
-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%29,8.0,15.0,0.0,5.9714,0.0,4.0,0.0,15.0,23.0,0.0,6.0,64.0,22.0,0.0,350.0,0.114285714285714,236.2074,51.84,0.0,21.9657142857143,182.42,3.0,3.0,70.0,11.4667709912465,3.0,826.531978607178,0.0,70.0
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,3.0,6.0,0.0,3.2892,0.0,0.0,6.0,0.0,6.0,0.0,0.0,16.0,5.0,0.0,78.0,0.1875,57.645,14.0625,0.0,5.55765595463138,137.46,0.0,0.0,16.0,3.25,0.0,222.091995239258,3.0,16.0
-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%2C1-4H3,9.0,5.0,0.0,3.8751,0.0,3.0,0.0,5.0,13.0,0.0,0.0,22.0,12.0,0.0,100.0,0.409090909090909,92.408,20.0454545454545,0.0,10.7142857142857,81.03,0.0,0.0,22.0,6.57439446366782,0.0,298.257994651794,0.0,22.0
-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%2C1-7H3,11.0,3.0,0.0,5.062,0.0,4.0,0.0,3.0,15.0,0.0,0.0,22.0,14.0,0.0,96.0,0.523809523809524,92.845,22.0,0.0,11.522633744856,35.53,0.0,0.0,21.0,13.1944444444444,0.0,276.205992698669,0.0,21.0
-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%29,3.0,3.0,1.0,2.4335,0.0,0.0,6.0,3.0,8.0,0.0,0.0,13.0,7.0,0.0,60.0,0.230769230769231,54.1577,11.0769230769231,0.0,5.0242214532872,32.34,0.0,1.0,13.0,3.7037037037037,1.0,187.564995765686,0.0,13.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,2.0,1.4215,0.0,0.0,0.0,0.0,2.0,0.0,0.0,3.0,1.0,0.0,6.0,0.0,16.573,3.0,0.0,2.0,0.0,0.0,0.0,2.0,0.0,0.0,82.9169979095459,0.0,2.0
-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%2C1-2H3,5.0,4.0,4.0,5.6015,0.0,0.0,6.0,4.0,9.0,0.0,0.0,19.0,8.0,0.0,92.0,0.263157894736842,78.0115,17.0526315789474,0.0,7.1358024691358,54.57,0.0,0.0,19.0,4.23140495867769,0.0,356.89199256897,0.0,19.0
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.0,1.0,0.0,2.009,1.0,0.0,6.0,1.0,4.0,0.0,0.0,9.0,3.0,0.0,42.0,0.0,37.5808,7.11111111111111,0.0,2.72222222222222,20.23,0.0,1.0,9.0,1.46938775510204,1.0,112.086997032166,0.0,9.0
-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%2C1-5H3,4.0,3.0,2.0,4.217,0.0,0.0,11.0,5.0,10.0,0.0,1.0,22.0,9.0,0.0,116.0,0.173913043478261,86.584,18.3402646502836,0.0,6.85714285714286,57.26,0.0,0.0,23.0,4.30839002267574,0.0,327.081992149353,0.0,23.0
-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%2C22H2,4.0,4.0,8.0,5.14488,0.0,0.0,11.0,5.0,11.0,0.0,1.0,26.0,10.0,0.0,140.0,0.148148148148148,80.3119,22.2908093278464,0.0,7.78799351000541,103.91,0.0,1.0,27.0,4.54320987654321,0.0,433.119990348816,0.0,27.0
-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%29,8.0,6.0,9.0,5.9721,0.0,0.0,12.0,6.0,17.0,0.0,0.0,32.0,16.0,0.0,164.0,0.242424242424242,94.3106,28.2387511478421,1.0,11.6201582673886,83.64,2.0,2.0,33.0,8.62809917355372,2.0,483.633985519409,0.0,33.0
-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%29,20.0,6.0,0.0,1.1972,0.0,8.0,0.0,6.0,22.0,0.0,0.0,25.0,21.0,0.0,98.0,0.833333333333333,109.031,25.0,5.0,20.3136,140.41,0.0,7.0,24.0,24.0,4.0,314.246994018555,0.0,24.0
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,2.0,0.0,0.9525,0.0,2.0,0.0,2.0,4.0,0.0,1.0,8.0,3.0,0.0,34.0,0.0,30.59,6.125,0.0,3.11111111111111,32.59,1.0,1.0,8.0,2.22222222222222,1.0,102.071997642517,0.0,8.0
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,4.0,5.0,3.0,4.5885,0.0,0.0,6.0,5.0,8.0,0.0,1.0,16.0,7.0,0.0,78.0,0.25,68.424,14.0625,0.0,5.55765595463138,82.48,0.0,0.0,16.0,3.49519890260631,0.0,315.480996131897,0.0,16.0
-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%2C1-2H3,4.0,5.0,4.0,3.4966,0.0,0.0,11.0,7.0,10.0,0.0,1.0,23.0,9.0,2.0,122.0,0.166666666666667,82.3447,19.3263888888889,0.0,7.08692476260044,94.37,0.0,1.0,24.0,4.34567901234568,1.0,377.114993095398,0.0,24.0
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,4.0,0.0,2.2426,0.0,0.0,0.0,4.0,5.0,0.0,1.0,12.0,4.0,4.0,64.0,0.0,46.036,10.0833333333333,0.0,2.75,85.04,0.0,0.0,12.0,1.70132325141777,0.0,200.195999145508,0.0,12.0
-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%29,3.0,3.0,1.0,3.3105,0.0,0.0,6.0,3.0,8.0,0.0,0.0,14.0,7.0,0.0,64.0,0.214285714285714,57.3968,12.0714285714286,0.0,5.77777777777778,41.82,1.0,1.0,14.0,4.88888888888889,1.0,201.567995071411,0.0,14.0
-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%2C1-2H3,6.0,3.0,1.0,4.035,0.0,0.0,6.0,3.0,10.0,0.0,0.0,16.0,9.0,0.0,72.0,0.375,71.064,14.0625,0.0,7.35,45.61,0.0,0.0,16.0,4.81663516068053,0.0,241.657996177673,0.0,16.0
-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%2C1-2H3,9.0,6.0,0.0,1.5832,0.0,0.0,6.0,6.0,12.0,0.0,0.0,20.0,11.0,0.0,90.0,0.45,69.314,18.05,0.0,9.8496,78.9,0.0,0.0,20.0,6.12,0.0,264.147993087769,0.0,20.0
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,3.0,9.0,0.0,-0.2631,0.0,0.0,0.0,3.0,6.0,0.0,1.0,15.0,5.0,0.0,72.0,0.2,40.9446,13.0666666666667,0.0,5.36507936507936,147.18,0.0,0.0,15.0,3.5,0.0,216.068996429443,3.0,15.0
-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%29,1.0,2.0,0.0,2.6864,0.0,0.0,15.0,3.0,7.0,0.0,2.0,14.0,6.0,0.0,76.0,0.0625,57.2017,9.2421875,0.0,3.86776859504132,69.81,0.0,1.0,16.0,1.76,1.0,194.197998046875,0.0,16.0
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,5.0,7.0,0.0,0.3115,0.0,0.0,0.0,7.0,8.0,0.0,0.0,14.0,7.0,0.0,58.0,0.384615384615385,56.7168,14.0,0.0,7.3125,99.79,1.0,1.0,13.0,5.48096885813149,1.0,206.161997795105,0.0,13.0
-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%29,6.0,10.0,0.0,2.642,0.0,0.0,6.0,10.0,13.0,0.0,0.0,22.0,12.0,0.0,100.0,0.272727272727273,92.7496,20.0454545454545,2.0,10.7142857142857,185.96,2.0,4.0,22.0,7.90842872008325,4.0,328.28999710083,0.0,22.0
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,1.0,0.0,-0.1849,0.0,0.0,0.0,1.0,1.0,0.0,0.0,2.0,0.0,0.0,2.0,0.0,7.121,2.0,0.0,0.0,17.07,0.0,0.0,1.0,0.0,0.0,28.0099992752075,0.0,1.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,8.0,5.0,0.0,5.1569,0.0,0.0,0.0,5.0,8.0,0.0,0.0,15.0,7.0,0.0,66.0,0.571428571428571,77.565,15.0,0.0,6.55401662049861,110.96,0.0,0.0,14.0,7.875,0.0,267.272001266479,0.0,14.0
-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%2C1-2H3,12.0,6.0,0.0,5.9339,0.0,6.0,6.0,2.0,16.0,0.0,0.0,26.0,15.0,0.0,118.0,0.461538461538462,101.615,24.0384615384615,0.0,13.2231404958678,117.94,0.0,0.0,26.0,8.71005917159763,0.0,340.205991744995,2.0,26.0
-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%2C1-3H3,1.0,10.0,1.0,-2.1639,1.0,0.0,6.0,10.0,11.0,0.0,0.0,34.0,10.0,0.0,198.0,0.027027027027027,117.7689,27.0460189919649,1.0,8.79084287200832,203.05,5.0,8.0,37.0,3.51734072022161,7.0,471.699988365173,0.0,37.0
\ No newline at end of file
+SMILES,NO2Groups,AromaticBonds,SO2Groups,RotatableBonds,MolecularWeight,AcidicGroups,HeteroCycles,HydrophobicGroups,ZagrebIndex1,GraphShapeCoefficient,MolarRefractivity,HBD1,NumberOfHal,FractionRotatableBonds,HBD2,NumberOfAtoms,PolarSurfaceArea,AliphaticOHGroups,HeavyBonds,KierShape1,BasicGroups,HBA1,KierShape2,NumberOfBonds,HBA2,KierShape3,TopologicalDiameter,LogP
+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%2C4-6H2,0.0,11.0,0.0,3.0,364.972992897034,0.0,2.0,0.0,108.0,8.0,81.446,0.0,3.0,0.136363636363636,0.0,20.0,39.94,0.0,22.0,14.9173553719008,0.0,3.0,6.01171875,22.0,4.0,3.12244897959184,9.0,3.6642
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,0.0,0.0,0.0,172.14599609375,0.0,2.0,0.0,70.0,8.0,54.6724,0.0,0.0,0.0,0.0,14.0,6.48,0.0,15.0,10.5155555555556,0.0,2.0,4.68,15.0,2.0,2.75,9.0,2.1044
+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,0.0,12.0,0.0,3.0,361.417990684509,0.0,0.0,0.0,106.0,9.0,86.1928,1.0,5.0,0.142857142857143,1.0,20.0,20.23,1.0,21.0,16.3718820861678,0.0,1.0,6.01171875,21.0,1.0,3.27662105889352,10.0,5.5995
+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%29,0.0,12.0,0.0,10.0,424.308992385864,0.0,0.0,0.0,146.0,13.0,119.8474,3.0,0.0,0.3125,3.0,31.0,163.12,3.0,32.0,27.24609375,2.0,11.0,15.0089232599643,32.0,11.0,10.2083333333333,14.0,4.1805
+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%2C3-4H2,0.0,0.0,0.0,3.0,339.993993759155,0.0,1.0,0.0,96.0,7.0,72.5092,0.0,4.0,0.157894736842105,0.0,18.0,62.68,0.0,19.0,14.409972299169,0.0,4.0,5.17479191438763,19.0,4.0,2.65927977839335,8.0,3.4588
+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%29,0.0,6.0,0.0,2.0,189.56499671936,0.0,1.0,0.0,58.0,7.0,50.1564,2.0,1.0,0.153846153846154,2.0,13.0,69.19,0.0,13.0,11.0769230769231,0.0,3.0,5.671875,13.0,3.0,3.7037037037037,8.0,0.2324
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.0,6.0,0.0,3.0,214.99099445343,1.0,0.0,0.0,60.0,7.0,47.6505,0.0,2.0,0.230769230769231,1.0,13.0,49.36,0.0,13.0,11.0769230769231,0.0,2.0,5.0242214532872,13.0,3.0,3.7037037037037,8.0,1.1221
+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%2C1H3,0.0,11.0,2.0,5.0,347.228992462158,0.0,1.0,0.0,134.0,9.0,76.5085,0.0,3.0,0.192307692307692,0.0,24.0,85.62,0.0,26.0,18.7810650887574,0.0,4.0,6.622248661511,26.0,5.0,3.75887573964497,10.0,4.2861
+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%2C1H3,2.0,12.0,0.0,7.0,409.637989044189,0.0,0.0,0.0,144.0,10.0,97.222,0.0,5.0,0.241379310344828,0.0,28.0,94.88,0.0,29.0,24.2711058263971,0.0,5.0,9.87128177393186,29.0,1.0,5.79561042524005,11.0,6.3872
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.0,6.0,0.0,2.0,136.108996391296,0.0,0.0,0.0,48.0,7.0,47.702,0.0,0.0,0.181818181818182,0.0,11.0,9.23,0.0,11.0,9.09090909090909,0.0,1.0,4.79289940828402,11.0,1.0,2.84444444444444,8.0,2.7283
+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%2C1-4H3,0.0,6.0,0.0,16.0,352.259990692139,0.0,0.0,12.0,124.0,16.0,113.619,0.0,0.0,0.571428571428571,0.0,28.0,52.6,0.0,28.0,26.0357142857143,0.0,4.0,15.7889273356401,28.0,4.0,10.0535395597858,17.0,6.43300000000001
+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%2C1H3,0.0,11.0,0.0,5.0,396.528990745544,0.0,1.0,0.0,118.0,9.0,83.921,0.0,5.0,0.208333333333333,0.0,23.0,37.95,0.0,24.0,19.3263888888889,0.0,2.0,7.92,24.0,3.0,4.15879017013232,10.0,5.45548
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,0.0,0.0,1.0,162.378995895386,0.0,0.0,0.0,30.0,2.0,27.4046,2.0,3.0,0.166666666666667,2.0,7.0,40.46,2.0,6.0,7.0,0.0,2.0,1.85185185185185,6.0,2.0,2.66666666666667,3.0,1.5911
+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%29,0.0,12.0,2.0,7.0,385.703993797302,0.0,1.0,0.0,128.0,13.0,93.1855,2.0,1.0,0.259259259259259,2.0,26.0,147.5,1.0,27.0,22.2908093278464,1.0,9.0,10.518626734843,27.0,9.0,6.84297520661157,14.0,2.0237
+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%2C11-15H2,0.0,12.0,0.0,6.0,305.226992607117,0.0,2.0,0.0,120.0,15.0,88.3976,1.0,1.0,0.230769230769231,1.0,24.0,37.64,0.0,26.0,18.7810650887574,1.0,3.0,9.62975778546713,26.0,3.0,5.76190476190476,16.0,3.2229
+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%2C1-2H3,1.0,6.0,0.0,7.0,277.152997016907,0.0,0.0,0.0,84.0,9.0,73.655,0.0,0.0,0.388888888888889,0.0,18.0,115.41,0.0,18.0,16.0555555555556,0.0,6.0,7.55555555555556,18.0,4.0,5.26748971193416,10.0,4.4449
+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%2C1-3H3,0.0,6.0,0.0,6.0,404.623987197876,0.0,0.0,3.0,146.0,12.0,81.559,0.0,8.0,0.214285714285714,0.0,27.0,26.3,0.0,28.0,23.280612244898,0.0,2.0,8.02469135802469,28.0,2.0,4.30221200804367,13.0,5.5518
+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%29,0.0,11.0,0.0,1.0,249.155993461609,1.0,2.0,0.0,106.0,6.0,66.215,0.0,1.0,0.0476190476190476,1.0,19.0,62.13,0.0,21.0,13.9591836734694,0.0,2.0,5.080078125,21.0,4.0,2.27555555555556,7.0,1.0113
+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%29,0.0,6.0,0.0,3.0,246.160994529724,1.0,2.0,2.0,100.0,7.0,61.8141,1.0,0.0,0.15,2.0,19.0,94.48,0.0,20.0,15.39,1.0,5.0,5.78,20.0,6.0,2.88,8.0,-0.499399999999999
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,14.0,0.0,0.0,182.18699836731,0.0,2.0,0.0,74.0,5.0,53.107,0.0,0.0,0.0,0.0,13.0,58.43,0.0,15.0,8.32,0.0,2.0,3.0,15.0,4.0,1.171875,6.0,2.2524
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0,0.0,0.0,2.0,102.992999076843,0.0,0.0,0.0,20.0,3.0,21.6245,0.0,0.0,0.4,0.0,6.0,69.67,0.0,5.0,6.0,0.0,4.0,3.2,5.0,3.0,3.0,4.0,0.9366
+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%2C1H3,0.0,12.0,0.0,5.0,311.078991889954,0.0,0.0,0.0,106.0,9.0,82.5358,1.0,2.0,0.227272727272727,1.0,21.0,46.53,1.0,22.0,17.3553719008264,0.0,3.0,7.51300728407908,22.0,3.0,3.85484830458061,10.0,3.7924
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,12.0,0.0,1.0,160.130995750427,0.0,0.0,0.0,64.0,6.0,53.5428,1.0,0.0,0.0714285714285714,1.0,13.0,20.23,0.0,14.0,9.55102040816327,0.0,1.0,4.48148148148148,14.0,1.0,2.26843100189036,7.0,3.0592
+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%29,0.0,6.0,0.0,2.0,178.125995635986,0.0,0.0,0.0,66.0,7.0,57.2688,1.0,0.0,0.142857142857143,1.0,14.0,41.82,1.0,14.0,12.0714285714286,0.0,3.0,5.18559556786704,14.0,3.0,3.27272727272727,8.0,2.5344
+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%29,0.0,5.0,0.0,3.0,212.192997932434,0.0,1.0,0.0,74.0,7.0,62.9998,1.0,0.0,0.2,1.0,15.0,89.85,1.0,15.0,13.0666666666667,1.0,5.0,4.88842975206612,15.0,6.0,3.2256,8.0,1.8156
+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%29,0.0,6.0,0.0,3.0,210.19299697876,0.0,0.0,0.0,70.0,8.0,64.3128,1.0,0.0,0.2,1.0,15.0,67.12,1.0,15.0,13.0666666666667,0.0,4.0,5.915,15.0,4.0,3.5,9.0,2.9479
+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%29,0.0,12.0,0.0,6.0,340.252991676331,0.0,0.0,0.0,138.0,11.0,108.7353,1.0,0.0,0.214285714285714,1.0,27.0,62.13,1.0,28.0,23.280612244898,0.0,5.0,9.66686496133254,28.0,5.0,5.9904,12.0,4.7809
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,6.0,0.0,0.0,116.078997612,0.0,0.0,0.0,42.0,4.0,36.9316,3.0,0.0,0.0,1.0,9.0,72.27,0.0,9.0,7.11111111111111,0.0,3.0,2.72222222222222,9.0,3.0,1.70414201183432,5.0,0.5566
+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%2C1-3H3,0.0,11.0,0.0,5.0,277.625993728638,0.0,1.0,3.0,102.0,8.0,75.601,0.0,1.0,0.238095238095238,0.0,20.0,57.01,0.0,21.0,16.3718820861678,0.0,4.0,6.84,21.0,5.0,4.49632653061224,9.0,3.1243
+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%2C5-6H2,0.0,6.0,0.0,3.0,302.037991523743,0.0,1.0,0.0,100.0,8.0,64.4482,0.0,5.0,0.15,0.0,19.0,20.31,0.0,20.0,15.39,0.0,2.0,5.78,20.0,2.0,3.19113573407202,9.0,3.5794
+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%29,0.0,6.0,2.0,3.0,220.16499710083,0.0,0.0,0.0,72.0,8.0,55.1572,2.0,0.0,0.2,1.0,15.0,110.36,1.0,15.0,13.0666666666667,0.0,6.0,5.36507936507936,15.0,6.0,3.8109640831758,9.0,1.5987
+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%29,0.0,18.0,0.0,3.0,398.571990966797,0.0,1.0,0.0,136.0,12.0,98.2218,1.0,3.0,0.107142857142857,1.0,26.0,91.8,0.0,28.0,20.7270408163265,0.0,5.0,9.0,28.0,6.0,4.54320987654321,13.0,3.94878
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0,6.0,0.0,1.0,118.074997901917,0.0,1.0,0.0,40.0,4.0,31.4895,2.0,0.0,0.111111111111111,2.0,9.0,69.86,1.0,9.0,7.11111111111111,0.0,4.0,3.2396694214876,9.0,4.0,2.0,5.0,0.36
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.0,0.0,0.0,5.0,209.052996635437,0.0,0.0,0.0,60.0,7.0,52.4543,1.0,0.0,0.384615384615385,1.0,14.0,87.16,1.0,13.0,14.0,0.0,6.0,6.47750865051903,13.0,6.0,5.48096885813149,8.0,1.894
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,0.0,0.0,1.0,80.0419979095459,1.0,0.0,0.0,22.0,2.0,20.5075,0.0,0.0,0.2,1.0,6.0,40.13,0.0,5.0,6.0,0.0,1.0,2.22222222222222,5.0,2.0,3.0,3.0,-0.6876
+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%2C1H3,0.0,18.0,0.0,5.0,356.251991271973,0.0,1.0,0.0,150.0,15.0,101.4819,1.0,0.0,0.161290322580645,1.0,28.0,67.87,0.0,31.0,21.2403746097815,0.0,6.0,9.42768595041322,31.0,6.0,4.85492674518816,16.0,4.6379
+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%2C1-2H3,1.0,12.0,0.0,10.0,446.655987739563,0.0,0.0,0.0,156.0,14.0,103.3025,0.0,4.0,0.3125,0.0,31.0,107.65,0.0,32.0,27.24609375,0.0,7.0,11.9234404536862,32.0,5.0,7.77520661157025,15.0,5.6909
+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%2C1-4H3,0.0,0.0,0.0,11.0,311.21199798584,0.0,0.0,0.0,82.0,8.0,77.791,0.0,0.0,0.611111111111111,0.0,19.0,138.26,0.0,18.0,19.0,0.0,8.0,9.8336483931947,18.0,8.0,7.3728,9.0,2.7724
+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%2C1-2H3,0.0,12.0,0.0,9.0,510.702986717224,0.0,1.0,0.0,196.0,15.0,112.6074,0.0,4.0,0.230769230769231,0.0,36.0,106.97,0.0,39.0,28.9940828402367,0.0,10.0,11.6230968112611,39.0,10.0,6.11248197404262,16.0,3.4668
+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%29,0.0,12.0,2.0,7.0,378.26099395752,0.0,1.0,0.0,136.0,12.0,94.5943,1.0,0.0,0.25,1.0,27.0,152.55,1.0,28.0,23.280612244898,1.0,11.0,10.15625,28.0,11.0,5.9904,13.0,1.7951
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.0,6.0,0.0,4.0,197.579995155334,0.0,0.0,0.0,64.0,6.0,59.784,0.0,1.0,0.285714285714286,0.0,14.0,20.31,0.0,14.0,12.0714285714286,0.0,2.0,5.77777777777778,14.0,2.0,3.27272727272727,7.0,2.6668
+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%29,0.0,6.0,0.0,3.0,191.548995018005,1.0,0.0,0.0,60.0,7.0,47.3775,0.0,1.0,0.230769230769231,1.0,13.0,49.36,0.0,13.0,11.0769230769231,0.0,2.0,5.0242214532872,13.0,3.0,3.7037037037037,8.0,0.7771
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,1.0,5.0,0.0,3.0,162.083996772766,0.0,1.0,0.0,56.0,5.0,42.8718,1.0,0.0,0.25,1.0,12.0,83.87,1.0,12.0,10.0833333333333,0.0,4.0,4.296875,12.0,3.0,2.25,6.0,0.6152
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,12.0,0.0,2.0,158.138996124268,0.0,0.0,0.0,62.0,7.0,56.1667,1.0,0.0,0.142857142857143,1.0,13.0,12.03,0.0,14.0,9.55102040816327,0.0,1.0,5.0242214532872,14.0,0.0,3.0,8.0,3.4302
+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%2C1-2H3,0.0,12.0,0.0,5.0,297.170991897583,0.0,1.0,2.0,114.0,10.0,72.9938,1.0,3.0,0.217391304347826,1.0,22.0,55.24,1.0,23.0,18.3402646502836,0.0,4.0,7.26643598615917,23.0,4.0,4.52111838191553,11.0,3.2671
+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%2C1-2H3,1.0,12.0,0.0,10.0,446.655987739563,0.0,0.0,0.0,156.0,15.0,103.3025,0.0,4.0,0.3125,0.0,31.0,107.65,0.0,32.0,27.24609375,0.0,7.0,11.9234404536862,32.0,5.0,7.77520661157025,16.0,5.6909
+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%29,0.0,6.0,0.0,7.0,275.629993438721,0.0,0.0,0.0,92.0,7.0,84.0088,1.0,1.0,0.35,1.0,20.0,52.9,1.0,20.0,18.05,0.0,4.0,9.10650887573964,20.0,4.0,5.05785123966942,8.0,3.3171
+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%2C1-6H3,0.0,6.0,0.0,5.0,270.225993156433,0.0,1.0,1.0,112.0,11.0,93.2019,1.0,0.0,0.217391304347826,1.0,22.0,13.67,0.0,23.0,18.3402646502836,1.0,1.0,7.71349862258953,23.0,1.0,5.8641975308642,12.0,4.424
+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%29,0.0,6.0,0.0,3.0,227.593996047974,0.0,1.0,0.0,76.0,8.0,60.8114,2.0,1.0,0.1875,2.0,16.0,89.75,0.0,16.0,14.0625,0.0,5.0,6.07438016528926,16.0,5.0,4.81663516068053,9.0,1.09278
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,0.0,9.0,255.261001586914,0.0,0.0,0.0,56.0,8.0,73.22,0.0,0.0,0.692307692307692,0.0,14.0,110.96,0.0,13.0,14.0,0.0,5.0,8.32,13.0,5.0,7.04,9.0,4.4208
+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%29,0.0,12.0,0.0,7.0,324.253992080688,0.0,0.0,0.0,132.0,12.0,105.1247,1.0,0.0,0.259259259259259,1.0,26.0,49.41,0.0,27.0,22.2908093278464,0.0,4.0,9.46745562130178,27.0,4.0,6.26086956521739,13.0,4.4515
+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%29,0.0,12.0,0.0,5.0,284.18599319458,0.0,0.0,0.0,106.0,12.0,84.7056,2.0,0.0,0.217391304347826,2.0,22.0,83.64,2.0,23.0,18.3402646502836,0.0,6.0,9.33333333333333,23.0,6.0,6.57439446366782,13.0,3.8114
+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%2C1H3,0.0,0.0,0.0,14.0,312.19199180603,0.0,1.0,10.0,106.0,17.0,90.5634,3.0,0.0,0.583333333333333,3.0,24.0,96.22,3.0,24.0,22.0416666666667,0.0,6.0,13.2366230677765,24.0,6.0,9.33333333333333,18.0,1.932
+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%2C1-5H3,0.0,6.0,0.0,7.0,285.179997444153,0.0,1.0,0.0,90.0,8.0,79.487,0.0,0.0,0.368421052631579,0.0,19.0,98.61,0.0,19.0,17.0526315789474,0.0,7.0,7.69526627218935,19.0,7.0,4.79500520291363,9.0,3.1779
+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%2C1-3H3,0.0,12.0,0.0,7.0,294.200992584229,0.0,0.0,0.0,110.0,10.0,87.515,0.0,0.0,0.291666666666667,0.0,23.0,57.12,0.0,24.0,19.3263888888889,0.0,5.0,10.0957336108221,24.0,5.0,5.5,11.0,3.0975
+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%2C1-4H3,0.0,6.0,0.0,7.0,275.160997390747,0.0,1.0,0.0,84.0,8.0,71.736,0.0,0.0,0.388888888888889,0.0,18.0,104.6,0.0,18.0,16.0555555555556,0.0,7.0,7.55555555555556,18.0,7.0,4.89795918367347,9.0,2.9844
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.0,0.0,0.0,7.0,168.110996246338,0.0,0.0,1.0,50.0,9.0,55.6025,2.0,0.0,0.583333333333333,2.0,13.0,46.26,1.0,12.0,13.0,1.0,3.0,8.59171597633136,12.0,3.0,9.91735537190083,10.0,-0.1384
+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%2C3-6H2,1.0,6.0,0.0,7.0,228.11899471283,0.0,0.0,0.0,76.0,8.0,63.4203,3.0,0.0,0.411764705882353,3.0,17.0,107.54,2.0,17.0,15.0588235294118,0.0,6.0,8.16326530612245,17.0,4.0,5.0176,9.0,0.8933
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,10.0,0.0,0.0,162.218000411987,0.0,1.0,0.0,52.0,4.0,46.872,1.0,0.0,0.0,1.0,10.0,79.93,0.0,11.0,6.69421487603306,0.0,2.0,2.56,11.0,3.0,1.2409972299169,5.0,2.585
+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%2C1-2H2,0.0,0.0,0.0,0.0,400.88099193573,0.0,1.0,0.0,116.0,6.0,77.4985,0.0,6.0,0.0,0.0,19.0,54.74,0.0,21.0,13.9591836734694,0.0,3.0,3.79985390796202,21.0,3.0,1.28,7.0,4.5555
+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%29,0.0,12.0,2.0,7.0,388.275993347168,0.0,2.0,0.0,146.0,13.0,98.06,2.0,0.0,0.233333333333333,2.0,28.0,148.45,1.0,30.0,22.68,1.0,10.0,9.87128177393186,30.0,10.0,6.25,14.0,2.2538
+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%2C1-4H3,0.0,10.0,0.0,9.0,353.210995674133,0.0,2.0,0.0,120.0,12.0,92.0715,0.0,0.0,0.36,0.0,24.0,126.08,0.0,25.0,20.3136,0.0,8.0,9.08734693877551,25.0,9.0,5.25,13.0,3.5413
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,0.0,0.0,4.0,176.15599822998,0.0,0.0,0.0,50.0,7.0,53.1588,1.0,0.0,0.363636363636364,1.0,12.0,79.48,1.0,11.0,12.0,0.0,5.0,5.61224489795918,11.0,5.0,6.25,8.0,1.6742
+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%2C1-4H3,0.0,5.0,0.0,2.0,240.202997207642,0.0,2.0,0.0,92.0,7.0,59.7012,1.0,0.0,0.111111111111111,1.0,17.0,97.8,1.0,18.0,13.4320987654321,0.0,6.0,4.59183673469388,18.0,7.0,2.56,8.0,1.0287
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0.0,0.0,0.0,127.90099811554,1.0,0.0,0.0,12.0,1.0,10.9865,0.0,1.0,0.0,1.0,4.0,57.2,0.0,3.0,4.0,0.0,2.0,1.33333333333333,3.0,3.0,0.0,2.0,0.4892
+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%2C1-5H3,2.0,6.0,0.0,6.0,274.170993804932,0.0,0.0,1.0,104.0,8.0,86.1617,1.0,0.0,0.285714285714286,1.0,21.0,103.67,0.0,21.0,19.047619047619,0.0,5.0,7.51300728407908,21.0,1.0,5.0,9.0,5.0573
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,5.0,0.0,6.0,291.251001358032,0.0,1.0,0.0,76.0,8.0,69.046,0.0,0.0,0.375,0.0,16.0,158.02,0.0,16.0,14.0625,0.0,7.0,6.07438016528926,16.0,9.0,3.76923076923077,9.0,2.172
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0,6.0,0.0,2.0,142.09299659729,0.0,0.0,0.0,50.0,5.0,43.9584,1.0,0.0,0.181818181818182,0.0,11.0,44.48,0.0,11.0,9.09090909090909,0.0,3.0,4.13265306122449,11.0,3.0,2.21453287197232,6.0,1.286
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0,0.0,0.0,2.0,84.0299978256226,0.0,0.0,0.0,20.0,3.0,20.1784,3.0,0.0,0.4,3.0,6.0,60.69,3.0,5.0,6.0,0.0,3.0,3.2,5.0,3.0,3.0,4.0,-1.6681
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,12.0,0.0,1.0,179.584995269775,0.0,0.0,0.0,64.0,6.0,56.888,0.0,1.0,0.0714285714285714,0.0,13.0,0.0,0.0,14.0,9.55102040816327,0.0,0.0,4.48148148148148,14.0,0.0,2.47933884297521,7.0,4.007
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0,0.0,0.0,0.0,152.203001022339,0.0,1.0,0.0,42.0,4.0,41.9721,1.0,0.0,0.0,1.0,9.0,65.07,0.0,9.0,7.11111111111111,1.0,3.0,2.72222222222222,9.0,3.0,1.70414201183432,5.0,0.8867
+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%2C1-2H3,0.0,18.0,0.0,10.0,428.28498840332,0.0,0.0,2.0,164.0,17.0,118.057,0.0,2.0,0.285714285714286,0.0,33.0,68.55,0.0,35.0,27.585306122449,0.0,5.0,13.921231326392,35.0,5.0,8.56123662306778,18.0,6.62798000000001
+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%29,0.0,12.0,0.0,5.0,307.67499256134,0.0,0.0,2.0,116.0,11.0,95.4168,1.0,1.0,0.2,1.0,23.0,35.83,1.0,25.0,17.8112,1.0,3.0,8.90909090909091,25.0,3.0,5.23497917906008,12.0,5.3303
+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%2C1-3H3,0.0,12.0,0.0,7.0,400.697988510132,0.0,0.0,3.0,156.0,14.0,107.163,0.0,4.0,0.225806451612903,0.0,29.0,26.3,0.0,31.0,23.6586888657648,0.0,2.0,9.24038026256225,31.0,2.0,5.08680462241333,15.0,6.66240000000001
+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%29,0.0,11.0,0.0,1.0,237.020994186401,1.0,1.0,0.0,78.0,6.0,56.78,0.0,2.0,0.0625,1.0,15.0,53.02,0.0,16.0,11.484375,0.0,2.0,4.47258979206049,16.0,3.0,2.24,7.0,1.9051
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.0,6.0,0.0,4.0,313.48499584198,0.0,0.0,0.0,78.0,7.0,70.629,0.0,3.0,0.25,0.0,16.0,69.59,0.0,16.0,14.0625,0.0,4.0,5.55765595463138,16.0,4.0,3.49519890260631,8.0,5.1935
+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%2C1-3H3,0.0,6.0,2.0,5.0,334.159996032715,0.0,0.0,0.0,96.0,7.0,79.445,0.0,3.0,0.263157894736842,0.0,19.0,74.3,0.0,19.0,17.0526315789474,0.0,5.0,6.18549346016647,19.0,5.0,4.79500520291363,8.0,4.3952
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,12.0,0.0,1.0,144.131996154785,0.0,0.0,0.0,58.0,6.0,51.878,0.0,0.0,0.0769230769230769,0.0,12.0,0.0,0.0,13.0,8.59171597633136,0.0,0.0,4.296875,13.0,0.0,2.25,7.0,3.3536
+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,0.0,12.0,2.0,2.0,350.008993148804,0.0,0.0,0.0,100.0,9.0,78.42,0.0,4.0,0.1,0.0,19.0,42.52,0.0,20.0,15.39,0.0,2.0,5.78,20.0,2.0,3.19113573407202,10.0,6.2138
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,5.0,0.0,0.0,80.0499992370605,0.0,1.0,0.0,26.0,2.0,18.7931,3.0,0.0,0.0,3.0,6.0,68.32,0.0,6.0,4.16666666666667,0.0,2.0,1.63265306122449,6.0,2.0,0.979591836734694,3.0,-0.7827
+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%2C1-4H3,0.0,12.0,0.0,7.0,302.223992347717,0.0,0.0,0.0,118.0,9.0,95.026,0.0,0.0,0.28,0.0,24.0,46.61,0.0,25.0,20.3136,0.0,4.0,9.62975778546713,25.0,4.0,5.25,10.0,3.4406
+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%2C1-5H3,0.0,6.0,0.0,3.0,282.26299571991,0.0,1.0,0.0,108.0,9.0,85.5184,0.0,0.0,0.136363636363636,0.0,21.0,61.21,0.0,22.0,17.3553719008264,1.0,5.0,7.05078125,22.0,5.0,4.48753462603878,10.0,4.1851
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0,0.0,0.0,8.0,280.538994789124,0.0,0.0,0.0,80.0,8.0,69.1905,0.0,1.0,0.470588235294118,0.0,18.0,74.88,0.0,17.0,18.0,0.0,6.0,8.22684310018904,17.0,6.0,5.26748971193416,9.0,2.7426
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.0,6.0,0.0,2.0,176.086996078491,0.0,0.0,0.0,62.0,5.0,48.823,0.0,0.0,0.153846153846154,0.0,13.0,91.64,0.0,13.0,11.0769230769231,0.0,4.0,4.48148148148148,13.0,0.0,2.72108843537415,6.0,2.8578
+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%2C2H3,0.0,6.0,0.0,2.0,277.041993141174,0.0,1.0,0.0,96.0,7.0,65.8312,0.0,2.0,0.105263157894737,0.0,18.0,46.61,0.0,19.0,14.409972299169,0.0,4.0,5.17479191438763,19.0,4.0,2.65927977839335,8.0,3.4863
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,6.0,0.0,4.0,184.105995178223,0.0,0.0,0.0,64.0,6.0,49.121,0.0,0.0,0.285714285714286,0.0,14.0,52.6,0.0,14.0,12.0714285714286,0.0,4.0,5.77777777777778,14.0,4.0,2.99432892249527,7.0,1.2598
+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%2C1-4H3,0.0,0.0,0.0,5.0,306.211992263794,0.0,1.0,5.0,132.0,11.0,86.2782,0.0,0.0,0.192307692307692,0.0,24.0,63.68,0.0,26.0,18.7810650887574,0.0,5.0,6.9575,26.0,5.0,3.24107142857143,12.0,2.9028
+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%2C1-2H3,0.0,6.0,0.0,10.0,256.171993255615,0.0,0.0,4.0,88.0,12.0,76.823,0.0,0.0,0.5,0.0,20.0,52.6,0.0,20.0,18.05,0.0,4.0,10.6875,20.0,4.0,6.54934601664685,13.0,3.6004
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,6.0,0.0,1.0,108.098997116089,0.0,0.0,0.0,40.0,4.0,40.531,0.0,0.0,0.111111111111111,0.0,9.0,0.0,0.0,9.0,7.11111111111111,0.0,0.0,3.2396694214876,9.0,0.0,2.0,5.0,2.81
+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%2C1-2H3,0.0,6.0,0.0,8.0,376.71799659729,0.0,1.0,0.0,116.0,9.0,94.5842,0.0,1.0,0.333333333333333,0.0,23.0,123.04,0.0,24.0,19.3263888888889,0.0,7.0,8.39273356401384,24.0,7.0,4.15879017013232,10.0,4.4667
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,6.0,0.0,0.0,265.329993247986,0.0,0.0,0.0,60.0,4.0,53.1568,1.0,5.0,0.0,1.0,12.0,20.23,0.0,12.0,10.0833333333333,0.0,1.0,3.39506172839506,12.0,1.0,1.5625,5.0,4.6592
+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%2C1H3,0.0,12.0,0.0,11.0,355.740993499756,0.0,1.0,6.0,116.0,15.0,104.336,0.0,1.0,0.423076923076923,0.0,25.0,77.38,0.0,26.0,21.301775147929,0.0,5.0,12.3984375,26.0,5.0,8.04432132963989,16.0,6.3895
+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%2C1-3H3,0.0,11.0,0.0,6.0,250.191993713379,0.0,0.0,0.0,98.0,9.0,81.966,0.0,0.0,0.285714285714286,0.0,20.0,29.54,0.0,21.0,16.3718820861678,0.0,3.0,7.85204081632653,21.0,3.0,4.02337472607743,10.0,3.4755
+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%2C1-2H3,0.0,12.0,0.0,6.0,365.686990737915,0.0,1.0,0.0,136.0,11.0,103.2562,0.0,1.0,0.206896551724138,0.0,27.0,48.0,0.0,29.0,21.7027348394768,0.0,5.0,10.6837606837607,29.0,5.0,5.75778546712803,12.0,3.5856
+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%2C1-4H3,0.0,6.0,0.0,7.0,261.622993469238,0.0,0.0,0.0,88.0,7.0,80.101,0.0,1.0,0.368421052631579,0.0,19.0,29.54,0.0,19.0,17.0526315789474,0.0,3.0,8.3232,19.0,3.0,4.23140495867769,8.0,3.1641
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.0,0.0,0.0,5.0,373.727994918823,0.0,0.0,0.0,60.0,5.0,58.7885,0.0,4.0,0.416666666666667,0.0,13.0,54.57,0.0,12.0,13.0,0.0,4.0,4.48148148148148,12.0,4.0,4.1522491349481,6.0,3.6512
+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%2C1-2H3,0.0,12.0,0.0,7.0,416.149989128113,0.0,0.0,3.0,152.0,14.0,107.912,0.0,3.0,0.225806451612903,0.0,29.0,59.32,0.0,31.0,23.6586888657648,0.0,4.0,10.08,31.0,4.0,5.43751795461074,15.0,6.31708
+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%29,0.0,6.0,0.0,3.0,317.066992759705,0.0,1.0,0.0,108.0,9.0,75.8302,1.0,2.0,0.136363636363636,1.0,21.0,73.21,1.0,22.0,17.3553719008264,1.0,6.0,7.05078125,22.0,6.0,4.05,10.0,3.0873
+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%2C1-5H3,0.0,6.0,0.0,7.0,283.183997154236,0.0,1.0,0.0,90.0,8.0,79.249,0.0,0.0,0.368421052631579,0.0,19.0,95.37,0.0,19.0,17.0526315789474,0.0,6.0,7.69526627218935,19.0,6.0,5.47919143876338,9.0,4.2353
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,6.0,0.0,5.0,231.217000007629,0.0,0.0,0.0,64.0,7.0,68.977,0.0,0.0,0.357142857142857,0.0,14.0,76.43,0.0,14.0,12.0714285714286,0.0,3.0,5.77777777777778,14.0,3.0,3.96,8.0,4.7952
+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%29,0.0,6.0,0.0,2.0,222.203996658325,0.0,1.0,0.0,78.0,8.0,67.2758,1.0,0.0,0.117647058823529,1.0,16.0,67.12,1.0,17.0,12.4567474048443,0.0,4.0,6.07438016528926,17.0,4.0,3.49519890260631,9.0,3.2695
+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%29,0.0,11.0,0.0,4.0,337.224991798401,1.0,2.0,0.0,144.0,12.0,91.3241,1.0,1.0,0.137931034482759,2.0,26.0,69.81,0.0,29.0,19.3222354340071,1.0,3.0,7.78799351000541,29.0,5.0,3.56033324375168,13.0,1.198
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,0.0,0.0,0.0,172.14599609375,0.0,3.0,0.0,76.0,6.0,52.5584,0.0,0.0,0.0,0.0,14.0,6.48,0.0,16.0,9.2421875,0.0,2.0,3.86776859504132,16.0,2.0,1.64828303850156,7.0,1.8584
+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%2C1-2H3,0.0,12.0,0.0,5.0,411.991991996765,0.0,0.0,0.0,112.0,9.0,92.5108,1.0,2.0,0.217391304347826,1.0,22.0,46.53,1.0,23.0,18.3402646502836,0.0,3.0,7.71349862258953,23.0,3.0,4.30839002267574,10.0,4.3991
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.0,0.0,0.0,6.0,211.044996261597,0.0,0.0,0.0,60.0,7.0,48.4825,0.0,0.0,0.461538461538462,0.0,14.0,80.87,0.0,13.0,14.0,0.0,6.0,6.47750865051903,13.0,6.0,5.48096885813149,8.0,1.4807
+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%29,0.0,0.0,0.0,15.0,254.183994293213,0.0,0.0,8.0,78.0,16.0,82.7198,3.0,0.0,0.789473684210526,2.0,20.0,88.2,0.0,19.0,20.0,2.0,5.0,15.39,19.0,5.0,19.0588235294118,17.0,2.9336
+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%2C2-6H3,0.0,0.0,0.0,5.0,276.205992698669,0.0,0.0,3.0,116.0,11.0,85.846,0.0,0.0,0.217391304347826,0.0,22.0,43.37,0.0,23.0,18.3402646502836,0.0,3.0,6.85714285714286,23.0,3.0,3.44047080126754,12.0,3.4492
+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%2C1-2H3,0.0,12.0,0.0,10.0,363.205989837646,0.0,1.0,2.0,132.0,17.0,91.712,0.0,3.0,0.357142857142857,0.0,27.0,57.65,0.0,28.0,23.280612244898,0.0,5.0,11.2534626038781,28.0,5.0,8.09951325040563,18.0,5.0033
+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%29,0.0,12.0,2.0,8.0,399.706993103027,0.0,1.0,0.0,134.0,13.0,96.082,2.0,1.0,0.285714285714286,2.0,27.0,148.45,1.0,28.0,23.280612244898,1.0,10.0,10.6837606837607,28.0,10.0,6.77953825260299,14.0,2.9201
+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%29,0.0,12.0,2.0,6.0,366.249994277954,0.0,1.0,0.0,130.0,12.0,88.31,2.0,0.0,0.222222222222222,2.0,26.0,164.57,1.0,27.0,22.2908093278464,1.0,10.0,9.97229916897507,27.0,10.0,6.26086956521739,13.0,1.1927
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.0,11.0,0.0,3.0,172.14599609375,0.0,0.0,0.0,68.0,7.0,62.3268,2.0,0.0,0.2,1.0,14.0,39.67,0.0,15.0,10.5155555555556,0.0,1.0,5.18559556786704,15.0,1.0,2.5344,8.0,1.4936
+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%2C1H3,0.0,18.0,0.0,3.0,315.20899105072,0.0,1.0,0.0,128.0,10.0,87.557,0.0,3.0,0.115384615384615,0.0,24.0,22.0,0.0,26.0,18.7810650887574,0.0,1.0,7.70914127423823,26.0,2.0,4.41145833333333,11.0,4.7381
+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%2C1H3,1.0,12.0,0.0,6.0,350.614990234375,0.0,0.0,0.0,122.0,11.0,82.961,0.0,4.0,0.24,0.0,24.0,64.28,0.0,25.0,20.3136,0.0,4.0,8.5895061728395,25.0,2.0,5.49702541914548,12.0,5.9812
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.0,6.0,0.0,3.0,252.439993858337,1.0,1.0,0.0,66.0,7.0,50.4555,0.0,3.0,0.214285714285714,1.0,14.0,62.25,0.0,14.0,12.0714285714286,0.0,3.0,5.18559556786704,14.0,4.0,3.59183673469388,8.0,1.1705
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.0,0.0,0.0,2.0,168.059995651245,0.0,1.0,0.0,58.0,5.0,35.2562,4.0,0.0,0.166666666666667,4.0,12.0,107.22,4.0,12.0,10.0833333333333,0.0,6.0,3.80622837370242,12.0,6.0,1.8595041322314,6.0,-1.4074
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.0,6.0,0.0,1.0,130.081996917725,1.0,0.0,0.0,46.0,4.0,35.8714,1.0,0.0,0.1,1.0,10.0,66.15,0.0,10.0,8.1,0.0,2.0,3.40828402366864,10.0,3.0,1.99111111111111,5.0,-0.3677
+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%2C1H3,2.0,6.0,0.0,8.0,331.164991378784,0.0,0.0,3.0,124.0,8.0,84.316,0.0,3.0,0.32,0.0,24.0,94.88,0.0,25.0,20.3136,0.0,5.0,8.13148283418554,25.0,1.0,4.80340264650284,9.0,5.1946
+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%29,0.0,6.0,0.0,3.0,249.991993904114,1.0,1.0,0.0,72.0,7.0,49.8159,1.0,3.0,0.2,1.0,15.0,88.27,0.0,15.0,13.0666666666667,0.0,4.0,5.36507936507936,15.0,5.0,3.2256,8.0,0.2384
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,6.0,0.0,0.0,121.525997161865,0.0,0.0,0.0,36.0,4.0,35.8644,1.0,1.0,0.0,0.0,8.0,26.02,0.0,8.0,6.125,0.0,1.0,2.52,8.0,1.0,1.8,5.0,1.9222
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.0,531.637996673584,0.0,0.0,0.0,22.0,2.0,63.106,0.0,4.0,0.0,0.0,6.0,0.0,0.0,5.0,6.0,0.0,0.0,2.22222222222222,5.0,0.0,3.0,3.0,3.853
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.0,6.0,0.0,4.0,192.128994941711,0.0,1.0,0.0,78.0,8.0,55.3,0.0,0.0,0.25,0.0,15.0,38.83,0.0,16.0,11.484375,0.0,3.0,4.47258979206049,16.0,3.0,1.96875,9.0,1.8637
+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%2C1-3H3,0.0,6.0,0.0,1.0,420.247989654541,0.0,0.0,1.0,186.0,10.0,111.3691,7.0,0.0,0.0285714285714286,6.0,32.0,182.82,4.0,35.0,25.1036734693878,1.0,9.0,8.29369797859691,35.0,9.0,3.37035123966942,11.0,-1.7881
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0,0.0,0.0,2.0,102.992999076843,1.0,0.0,0.0,20.0,3.0,21.4513,1.0,0.0,0.4,1.0,6.0,80.67,0.0,5.0,6.0,0.0,4.0,3.2,5.0,3.0,5.33333333333333,4.0,0.6726
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,0.0,7.0,170.171998023987,0.0,0.0,2.0,46.0,6.0,55.683,0.0,0.0,0.636363636363636,0.0,12.0,45.61,0.0,11.0,12.0,0.0,3.0,7.63888888888889,11.0,3.0,5.32544378698225,7.0,2.9815
+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%2C1-4H3,2.0,6.0,0.0,6.0,319.153991699219,0.0,0.0,0.0,116.0,7.0,81.839,0.0,3.0,0.260869565217391,0.0,23.0,94.88,0.0,23.0,21.0434782608696,0.0,5.0,7.92,23.0,1.0,4.98866213151927,8.0,5.1914
+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,0.0,12.0,0.0,3.0,345.418991088867,0.0,0.0,0.0,98.0,9.0,85.037,0.0,5.0,0.15,0.0,19.0,0.0,0.0,20.0,15.39,0.0,0.0,6.18549346016647,20.0,0.0,3.98615916955017,10.0,6.4955
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.0,6.0,2.0,1.0,228.187996864319,0.0,1.0,0.0,86.0,6.0,54.7336,1.0,0.0,0.0588235294117647,1.0,16.0,74.86,0.0,17.0,12.4567474048443,0.0,5.0,4.3491124260355,17.0,5.0,2.20415224913495,7.0,2.3642
+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%2C1-4H3,0.0,12.0,0.0,7.0,324.249991416931,0.0,0.0,3.0,136.0,14.0,102.946,0.0,0.0,0.25,0.0,26.0,35.53,0.0,28.0,20.7270408163265,0.0,3.0,9.0,28.0,3.0,5.09342560553633,15.0,5.76050000000001
+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%29,0.0,10.0,0.0,2.0,182.11799621582,0.0,1.0,0.0,70.0,7.0,52.8265,2.0,0.0,0.133333333333333,2.0,14.0,70.5,1.0,15.0,10.5155555555556,0.0,4.0,4.68,15.0,4.0,2.5344,8.0,1.7548
+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%29,0.0,12.0,2.0,4.0,345.682994842529,0.0,1.0,0.0,116.0,11.0,81.9805,2.0,1.0,0.166666666666667,2.0,23.0,138.27,1.0,24.0,19.3263888888889,1.0,8.0,8.39273356401384,24.0,8.0,5.5,12.0,2.0595
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.0,6.0,0.0,4.0,168.106995582581,0.0,0.0,1.0,58.0,8.0,48.6803,1.0,0.0,0.307692307692308,1.0,13.0,46.53,0.0,13.0,11.0769230769231,0.0,3.0,5.671875,13.0,3.0,3.7037037037037,9.0,1.959
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,137.36799621582,0.0,0.0,0.0,20.0,1.0,21.398,0.0,4.0,0.0,0.0,5.0,0.0,0.0,4.0,5.0,0.0,0.0,1.0,4.0,0.0,0.0,2.0,2.2836
+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%29,0.0,6.0,0.0,3.0,221.116993904114,0.0,0.0,0.0,78.0,7.0,54.8548,1.0,3.0,0.1875,1.0,16.0,35.83,1.0,16.0,14.0625,1.0,3.0,5.55765595463138,16.0,3.0,4.42361111111111,8.0,2.8125
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,0.0,0.0,8.0,223.194000244141,0.0,0.0,2.0,52.0,7.0,64.7305,0.0,0.0,0.666666666666667,0.0,13.0,86.71,0.0,12.0,13.0,0.0,4.0,7.40816326530612,12.0,4.0,6.12244897959184,8.0,4.4174
+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,0.0,11.0,0.0,1.0,242.139993667603,0.0,2.0,0.0,100.0,7.0,57.1467,1.0,2.0,0.05,1.0,18.0,58.04,0.0,20.0,13.005,0.0,3.0,4.83555555555556,20.0,3.0,2.4,8.0,2.87488
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.0,0.0,0.0,3.0,173.08899974823,0.0,0.0,0.0,42.0,4.0,43.8683,1.0,0.0,0.333333333333333,1.0,10.0,94.0,1.0,9.0,10.0,0.0,5.0,4.0,9.0,5.0,3.70247933884298,5.0,2.0803
+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%29,1.0,12.0,0.0,5.0,354.602990150452,1.0,0.0,0.0,124.0,11.0,76.809,0.0,4.0,0.2,1.0,24.0,95.18,0.0,25.0,20.3136,0.0,4.0,8.13148283418554,25.0,3.0,5.25,12.0,3.946
+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%29,0.0,11.0,0.0,2.0,190.136995315552,0.0,0.0,0.0,74.0,7.0,60.5638,1.0,0.0,0.125,1.0,15.0,41.82,1.0,16.0,11.484375,0.0,3.0,5.36507936507936,16.0,3.0,2.76543209876543,8.0,2.7624
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,6.0,0.0,0.0,107.518997192383,0.0,0.0,0.0,30.0,3.0,31.452,0.0,1.0,0.0,0.0,7.0,0.0,0.0,7.0,5.14285714285714,0.0,0.0,2.34375,7.0,0.0,1.5,4.0,2.34
+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%29,0.0,0.0,0.0,4.0,336.260991096497,1.0,0.0,19.0,154.0,13.0,105.3153,1.0,0.0,0.133333333333333,2.0,27.0,60.36,1.0,30.0,20.28,0.0,2.0,7.35626980534178,30.0,3.0,3.33615504566719,14.0,4.1724
+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%2C1-2H3,0.0,17.0,0.0,8.0,369.678991317749,0.0,1.0,0.0,136.0,14.0,101.241,0.0,1.0,0.275862068965517,0.0,27.0,65.82,0.0,29.0,21.7027348394768,0.0,6.0,10.6837606837607,29.0,7.0,5.75778546712803,15.0,4.2389
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.0,0.0,0.0,4.0,249.372995376587,0.0,0.0,0.0,56.0,4.0,47.9213,1.0,3.0,0.363636363636364,1.0,12.0,65.57,1.0,11.0,12.0,0.0,4.0,3.80622837370242,11.0,4.0,2.77777777777778,5.0,2.1609
+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%29,0.0,10.0,0.0,6.0,272.178994178772,0.0,1.0,2.0,102.0,10.0,81.7026,2.0,0.0,0.272727272727273,2.0,21.0,92.23,2.0,22.0,17.3553719008264,0.0,6.0,8.58501783590963,22.0,7.0,4.48753462603878,11.0,2.7904
+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%2C1H3,2.0,6.0,0.0,8.0,342.595991134644,0.0,0.0,1.0,112.0,8.0,82.312,0.0,4.0,0.347826086956522,0.0,23.0,94.88,0.0,23.0,21.0434782608696,0.0,5.0,8.90909090909091,23.0,1.0,5.5,9.0,5.0234
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,6.0,0.0,0.0,122.105997085571,0.0,0.0,0.0,48.0,4.0,45.0654,1.0,0.0,0.0,0.0,10.0,26.02,0.0,10.0,8.1,0.0,1.0,2.93877551020408,10.0,1.0,1.75,5.0,2.194
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,120.912996292114,0.0,0.0,0.0,20.0,1.0,16.653,0.0,4.0,0.0,0.0,5.0,0.0,0.0,4.0,5.0,0.0,0.0,1.0,4.0,0.0,0.0,2.0,2.0143
+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,0.0,18.0,0.0,3.0,319.1059923172,0.0,1.0,0.0,116.0,8.0,87.0368,1.0,2.0,0.125,1.0,22.0,46.01,1.0,24.0,16.84375,0.0,3.0,7.26643598615917,24.0,3.0,3.44047080126754,9.0,4.0676
+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%2C1-2H3,0.0,6.0,0.0,2.0,225.589994430542,0.0,1.0,2.0,84.0,7.0,59.5152,0.0,1.0,0.117647058823529,0.0,16.0,29.54,0.0,17.0,12.4567474048443,0.0,3.0,4.704,17.0,3.0,2.65140478668054,8.0,2.5779
+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%29,0.0,11.0,0.0,3.0,337.224991798401,1.0,3.0,0.0,154.0,11.0,89.1661,1.0,1.0,0.1,2.0,26.0,69.81,0.0,30.0,18.0555555555556,1.0,3.0,6.51878678134903,30.0,5.0,2.78260869565217,12.0,0.948800000000001
+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%2C1-2H3,0.0,12.0,0.0,2.0,232.200994491577,0.0,1.0,0.0,100.0,9.0,74.6884,0.0,0.0,0.0952380952380952,0.0,19.0,6.48,0.0,21.0,13.9591836734694,0.0,2.0,6.18549346016647,21.0,2.0,2.88,10.0,3.4368
+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%2C1H3,0.0,6.0,0.0,4.0,200.104994773865,0.0,0.0,1.0,70.0,8.0,52.0099,3.0,0.0,0.266666666666667,3.0,15.0,86.99,0.0,15.0,13.0666666666667,0.0,5.0,5.915,15.0,5.0,3.5,9.0,1.3702
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,1.0,6.0,0.0,5.0,253.130997657776,0.0,0.0,0.0,76.0,8.0,64.421,0.0,0.0,0.3125,0.0,16.0,115.41,0.0,16.0,14.0625,0.0,6.0,6.07438016528926,16.0,4.0,4.0768,9.0,3.6647
+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%2C1-2H3,0.0,12.0,0.0,7.0,362.62598991394,0.0,1.0,0.0,126.0,14.0,82.871,0.0,4.0,0.269230769230769,0.0,25.0,57.65,0.0,26.0,21.301775147929,0.0,5.0,9.27392257121987,26.0,5.0,6.2823147647377,15.0,4.4864
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.0,6.0,0.0,4.0,325.917991638184,0.0,0.0,0.0,88.0,8.0,69.161,0.0,4.0,0.222222222222222,0.0,18.0,52.6,0.0,18.0,16.0555555555556,0.0,4.0,6.43786982248521,18.0,4.0,2.96296296296296,9.0,3.8734
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0,6.0,0.0,2.0,142.09299659729,0.0,0.0,0.0,50.0,6.0,42.9557,3.0,0.0,0.181818181818182,2.0,11.0,68.1,1.0,11.0,9.09090909090909,0.0,2.0,4.13265306122449,11.0,2.0,2.5,7.0,-0.3325
+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%2C10-11H2,0.0,12.0,0.0,4.0,212.162994384766,0.0,1.0,0.0,88.0,8.0,67.113,0.0,0.0,0.210526315789474,0.0,17.0,21.76,0.0,19.0,12.0554016620499,0.0,2.0,5.76,19.0,2.0,2.87970615243343,9.0,3.1312
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,1.0,6.0,0.0,1.0,144.088996887207,0.0,0.0,0.0,52.0,5.0,44.4134,1.0,0.0,0.0909090909090909,0.0,11.0,71.84,0.0,11.0,9.09090909090909,0.0,3.0,3.6,11.0,1.0,2.21453287197232,6.0,2.0086
+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%2C1-2H3,0.0,10.0,0.0,7.0,352.695997238159,0.0,1.0,0.0,106.0,10.0,90.838,0.0,1.0,0.318181818181818,0.0,21.0,120.8,0.0,22.0,17.3553719008264,0.0,5.0,7.51300728407908,22.0,7.0,4.2603550295858,11.0,4.8867
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.0,6.0,0.0,2.0,144.08499622345,0.0,0.0,0.0,50.0,6.0,39.4463,1.0,0.0,0.181818181818182,1.0,11.0,46.53,0.0,11.0,9.09090909090909,0.0,3.0,4.13265306122449,11.0,3.0,2.5,7.0,1.1788
+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%29,0.0,6.0,0.0,9.0,321.208995819092,0.0,0.0,0.0,104.0,9.0,92.0302,1.0,0.0,0.409090909090909,1.0,22.0,98.69,0.0,22.0,20.0454545454545,0.0,6.0,9.33333333333333,22.0,6.0,6.97887970615243,10.0,4.5402
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.0,6.0,0.0,4.0,220.146995544434,0.0,1.0,0.0,82.0,7.0,65.544,0.0,0.0,0.235294117647059,0.0,17.0,58.56,0.0,17.0,15.0588235294118,0.0,6.0,6.25,17.0,6.0,4.0,8.0,1.2198
+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%2C1H3,0.0,0.0,0.0,20.0,384.257989883423,0.0,1.0,16.0,130.0,23.0,118.2654,3.0,0.0,0.666666666666667,3.0,30.0,96.22,3.0,30.0,28.0333333333333,0.0,6.0,18.56,30.0,6.0,13.9171597633136,24.0,4.27260000000001
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,1.0,5.0,0.0,1.0,134.073997497559,0.0,1.0,0.0,48.0,4.0,36.767,0.0,0.0,0.1,0.0,10.0,63.64,0.0,10.0,8.1,0.0,3.0,2.93877551020408,10.0,2.0,1.55017301038062,5.0,1.1599
+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%29,0.0,6.0,0.0,2.0,248.014995574951,0.0,1.0,1.0,68.0,6.0,57.6008,1.0,1.0,0.142857142857143,1.0,14.0,55.12,0.0,14.0,12.0714285714286,0.0,3.0,4.68,14.0,4.0,2.34319526627219,7.0,1.9908
+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%2C1-2H3,0.0,12.0,0.0,8.0,645.861989021301,0.0,0.0,3.0,160.0,14.0,130.392,0.0,4.0,0.25,0.0,30.0,59.32,0.0,32.0,24.638671875,0.0,4.0,9.86805555555556,32.0,4.0,5.50676378772112,15.0,7.46098
+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%29,1.0,6.0,0.0,4.0,245.584995269775,0.0,2.0,0.0,84.0,9.0,59.2281,1.0,1.0,0.222222222222222,1.0,17.0,86.34,0.0,18.0,13.4320987654321,2.0,6.0,6.25,18.0,4.0,4.0,10.0,0.5846
+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,0.0,0.0,0.0,0.0,510.092987060547,0.0,0.0,0.0,164.0,5.0,92.452,0.0,11.0,0.0,0.0,21.0,0.0,0.0,25.0,13.44,0.0,0.0,2.22222222222222,25.0,0.0,0.473372781065089,6.0,5.8616
+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%2C1-2H3,0.0,11.0,0.0,7.0,297.190997123718,0.0,1.0,0.0,98.0,10.0,79.75,0.0,0.0,0.333333333333333,0.0,20.0,100.3,0.0,21.0,16.3718820861678,0.0,6.0,7.85204081632653,21.0,7.0,4.76470588235294,11.0,3.5942
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,6.0,0.0,0.0,265.913993835449,0.0,0.0,0.0,68.0,5.0,55.912,0.0,4.0,0.0,0.0,14.0,47.58,0.0,14.0,12.0714285714286,0.0,2.0,4.68,14.0,2.0,2.02040816326531,6.0,4.04356
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.0,0.0,0.0,5.0,200.177997589111,0.0,0.0,3.0,60.0,7.0,62.3448,1.0,0.0,0.384615384615385,1.0,14.0,79.48,1.0,13.0,14.0,0.0,5.0,6.47750865051903,13.0,5.0,6.1875,8.0,2.3119
+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%2C1H3,0.0,17.0,0.0,4.0,300.278993606567,0.0,1.0,0.0,116.0,9.0,77.7782,0.0,2.0,0.166666666666667,0.0,22.0,30.71,0.0,24.0,16.84375,0.0,3.0,7.26643598615917,24.0,3.0,3.92561983471074,10.0,2.2549
+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%2C1H2,0.0,0.0,0.0,0.0,403.733989715576,0.0,0.0,0.0,114.0,5.0,81.216,0.0,8.0,0.0,0.0,18.0,0.0,0.0,20.0,13.005,0.0,0.0,3.17896274653031,20.0,0.0,0.998959417273673,6.0,5.6828
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,6.0,0.0,2.0,292.5299949646,0.0,1.0,0.0,86.0,6.0,62.6032,0.0,3.0,0.117647058823529,0.0,16.0,62.68,0.0,17.0,12.4567474048443,0.0,4.0,4.3491124260355,17.0,4.0,2.48828125,7.0,3.1964
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,0.0,0.0,0.0,88.0649976730347,0.0,0.0,3.0,30.0,3.0,28.092,0.0,0.0,0.0,0.0,7.0,17.07,0.0,7.0,5.14285714285714,0.0,1.0,2.34375,7.0,1.0,1.5,4.0,1.5196
+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,0.0,18.0,0.0,3.0,302.650992393494,0.0,1.0,0.0,116.0,8.0,81.9848,1.0,2.0,0.125,1.0,22.0,46.01,1.0,24.0,16.84375,0.0,3.0,7.26643598615917,24.0,3.0,3.44047080126754,9.0,3.5533
+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%2C1H3,0.0,11.0,0.0,8.0,360.542991638184,0.0,1.0,1.0,112.0,11.0,91.852,0.0,3.0,0.333333333333333,0.0,23.0,47.36,0.0,24.0,19.3263888888889,0.0,4.0,9.474609375,24.0,5.0,5.5,12.0,4.6024
+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%2C1-2H3,0.0,18.0,0.0,8.0,386.257990837097,0.0,1.0,0.0,148.0,13.0,106.781,0.0,0.0,0.25,0.0,30.0,103.56,0.0,32.0,24.638671875,0.0,8.0,12.8888888888889,32.0,8.0,6.99768595041322,14.0,4.09318
+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%2C1-3H3,0.0,11.0,0.0,4.0,309.090992927551,0.0,1.0,3.0,108.0,8.0,86.1128,1.0,2.0,0.181818181818182,1.0,21.0,50.94,1.0,22.0,17.3553719008264,0.0,3.0,7.05078125,22.0,4.0,4.48753462603878,9.0,3.99
+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%29,0.0,6.0,0.0,1.0,238.436994552612,1.0,1.0,0.0,64.0,5.0,48.6964,1.0,3.0,0.0769230769230769,1.0,13.0,79.04,0.0,13.0,11.0769230769231,0.0,3.0,4.02216066481994,13.0,4.0,2.08333333333333,6.0,0.9875
+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%2C3-4H2,0.0,0.0,0.0,2.0,292.5299949646,0.0,1.0,0.0,86.0,6.0,62.8682,0.0,3.0,0.117647058823529,0.0,16.0,62.68,0.0,17.0,12.4567474048443,0.0,4.0,4.3491124260355,17.0,4.0,2.48828125,7.0,2.8514
+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%2C1-6H3,0.0,12.0,0.0,4.0,284.228992462158,0.0,0.0,0.0,120.0,9.0,96.5196,2.0,0.0,0.166666666666667,2.0,23.0,40.46,0.0,24.0,19.3263888888889,0.0,2.0,7.48611111111111,24.0,2.0,4.15879017013232,10.0,5.6705
+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%29,2.0,23.0,0.0,7.0,470.291989326477,0.0,0.0,0.0,188.0,15.0,135.6946,2.0,0.0,0.179487179487179,2.0,36.0,178.41,1.0,39.0,28.9940828402367,0.0,10.0,13.3752066115702,39.0,6.0,7.15856633514731,16.0,7.4685
+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%2C1H3,0.0,11.0,0.0,6.0,297.079993247986,0.0,1.0,3.0,100.0,8.0,79.9058,1.0,2.0,0.285714285714286,1.0,20.0,50.94,1.0,21.0,16.3718820861678,0.0,3.0,7.31985731272295,21.0,4.0,4.25,9.0,3.6629
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,0.0,6.0,0.0,1.0,171.561995506287,0.0,0.0,0.0,60.0,5.0,51.8168,1.0,1.0,0.0833333333333333,1.0,12.0,20.23,0.0,12.0,10.0833333333333,0.0,1.0,3.39506172839506,12.0,1.0,2.49307479224377,6.0,3.3431
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,6.0,0.0,6.0,208.127994537354,0.0,0.0,0.0,72.0,8.0,58.355,0.0,0.0,0.375,0.0,16.0,52.6,0.0,16.0,14.0625,0.0,4.0,7.35,16.0,4.0,4.0768,9.0,2.04
+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%29,0.0,6.0,0.0,3.0,250.44399356842,1.0,0.0,0.0,66.0,7.0,52.6605,0.0,3.0,0.214285714285714,1.0,14.0,49.36,0.0,14.0,12.0714285714286,0.0,2.0,5.18559556786704,14.0,3.0,3.59183673469388,8.0,1.7755
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,0.0,0.0,2.0,109.5149974823,0.0,0.0,0.0,28.0,3.0,33.6194,0.0,1.0,0.333333333333333,0.0,7.0,0.0,0.0,6.0,7.0,1.0,0.0,2.34375,6.0,0.0,6.0,4.0,0.9314
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0,6.0,0.0,3.0,191.548995018005,1.0,0.0,0.0,60.0,6.0,47.2355,0.0,1.0,0.230769230769231,1.0,13.0,49.36,0.0,13.0,11.0769230769231,0.0,2.0,5.0242214532872,13.0,3.0,3.7037037037037,7.0,0.857199999999999
+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%29,0.0,6.0,0.0,2.0,206.135994911194,0.0,1.0,0.0,84.0,7.0,61.4688,1.0,0.0,0.117647058823529,1.0,16.0,51.05,1.0,17.0,12.4567474048443,0.0,4.0,4.704,17.0,4.0,2.83111111111111,8.0,2.3227
+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%2C1-2H3,0.0,12.0,0.0,4.0,222.181994438171,0.0,0.0,0.0,88.0,7.0,73.421,0.0,0.0,0.210526315789474,0.0,18.0,20.31,0.0,19.0,14.409972299169,0.0,2.0,6.9632,19.0,2.0,3.75,8.0,2.9067
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,6.0,0.0,2.0,122.105997085571,0.0,0.0,0.0,44.0,5.0,44.6301,1.0,0.0,0.2,0.0,10.0,27.64,0.0,10.0,8.1,0.0,0.0,4.0,10.0,0.0,3.11111111111111,6.0,0.8595
+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%2C1-8H3,0.0,0.0,0.0,10.0,404.338989257812,0.0,0.0,4.0,152.0,21.0,143.936,0.0,0.0,0.303030303030303,0.0,33.0,26.3,0.0,33.0,31.030303030303,0.0,2.0,16.6316928069227,33.0,2.0,13.0375735626981,22.0,8.696
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,6.0,2.0,0.0,178.14799785614,0.0,1.0,0.0,66.0,4.0,40.029,1.0,0.0,0.0,1.0,12.0,75.11,1.0,13.0,8.59171597633136,0.0,4.0,2.75,13.0,4.0,1.33136094674556,5.0,1.2099
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.0,6.0,0.0,2.0,214.99099445343,1.0,0.0,0.0,62.0,4.0,48.031,0.0,2.0,0.153846153846154,1.0,13.0,49.36,0.0,13.0,11.0769230769231,0.0,2.0,4.48148148148148,13.0,3.0,2.26843100189036,5.0,1.3655
+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%2C1-2H3,0.0,0.0,0.0,6.0,298.257994651794,0.0,1.0,4.0,106.0,11.0,89.4827,1.0,0.0,0.260869565217391,1.0,22.0,80.7,0.0,23.0,18.3402646502836,0.0,5.0,9.33333333333333,23.0,5.0,4.99671268902038,12.0,3.2731
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,6.0,0.0,0.0,108.055997848511,0.0,1.0,0.0,36.0,4.0,25.3616,2.0,0.0,0.0,2.0,8.0,66.24,0.0,8.0,6.125,0.0,4.0,2.52,8.0,4.0,1.8,5.0,-0.1122
+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%2C1-4H3,0.0,6.0,0.0,2.0,198.159995079041,0.0,1.0,0.0,84.0,8.0,65.5829,1.0,0.0,0.117647058823529,1.0,16.0,21.26,0.0,17.0,12.4567474048443,0.0,2.0,4.704,17.0,2.0,2.83111111111111,9.0,3.8307
+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%2C1H3,0.0,12.0,0.0,3.0,294.598992347717,0.0,1.0,0.0,104.0,9.0,69.3927,1.0,4.0,0.142857142857143,1.0,20.0,46.92,0.0,21.0,16.3718820861678,0.0,3.0,6.40582726326743,21.0,4.0,3.62130177514793,10.0,2.9464
+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%2C1H3,0.0,11.0,0.0,5.0,325.089992523193,0.0,2.0,2.0,116.0,9.0,83.895,0.0,2.0,0.208333333333333,0.0,22.0,49.17,0.0,24.0,16.84375,0.0,4.0,7.26643598615917,24.0,5.0,3.75308641975309,10.0,3.6534
+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%2C1-2H3,0.0,12.0,0.0,5.0,323.089991569519,0.0,0.0,0.0,112.0,9.0,87.1308,1.0,2.0,0.217391304347826,1.0,22.0,46.53,1.0,23.0,18.3402646502836,0.0,3.0,7.71349862258953,23.0,3.0,4.30839002267574,10.0,4.1809
+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%2C1-3H3,0.0,6.0,0.0,7.0,249.611993789673,0.0,0.0,0.0,82.0,6.0,75.28,0.0,1.0,0.388888888888889,0.0,18.0,29.54,0.0,18.0,16.0555555555556,0.0,3.0,8.22684310018904,18.0,3.0,3.99583766909469,7.0,2.9871
+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%2C1-2H3,0.0,6.0,0.0,1.0,273.053993225098,0.0,1.0,3.0,108.0,6.0,66.5862,0.0,2.0,0.05,0.0,18.0,37.38,0.0,20.0,13.005,0.0,3.0,3.76470588235294,20.0,3.0,1.47635524798155,7.0,3.3479
+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,0.0,0.0,0.0,0.0,368.280990600586,0.0,0.0,0.0,108.0,5.0,76.098,0.0,7.0,0.0,0.0,17.0,0.0,0.0,19.0,12.0554016620499,0.0,0.0,2.93877551020408,19.0,0.0,0.900890548692904,6.0,5.2415
+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%29,0.0,6.0,0.0,3.0,227.001994132996,1.0,0.0,0.0,66.0,7.0,52.2455,0.0,2.0,0.214285714285714,1.0,14.0,49.36,0.0,14.0,12.0714285714286,0.0,2.0,5.18559556786704,14.0,3.0,3.59183673469388,8.0,1.5106
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0,0.0,0.0,3.0,144.184001922607,0.0,0.0,0.0,30.0,4.0,39.6968,6.0,0.0,0.428571428571429,6.0,8.0,149.36,0.0,7.0,8.0,2.0,6.0,3.9375,7.0,6.0,7.2,5.0,-0.1902
+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%2C1-14H3,0.0,0.0,0.0,13.0,862.517977714539,0.0,4.0,4.0,344.0,24.0,240.8297,6.0,0.0,0.188405797101449,6.0,66.0,239.87,5.0,69.0,58.5696282293636,1.0,17.0,25.0956734847771,69.0,17.0,14.5880490700435,25.0,1.1966
+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%2C1-2H3,0.0,6.0,0.0,8.0,234.145994186401,0.0,1.0,2.0,80.0,12.0,65.384,0.0,0.0,0.444444444444444,0.0,18.0,65.49,0.0,18.0,16.0555555555556,0.0,5.0,8.99173553719008,18.0,5.0,5.68047337278106,13.0,2.2152
+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%29,0.0,6.0,0.0,1.0,180.129997253418,0.0,1.0,0.0,72.0,7.0,48.7105,4.0,0.0,0.0666666666666667,3.0,14.0,117.6,0.0,15.0,10.5155555555556,0.0,4.0,4.24489795918367,15.0,4.0,2.17283950617284,8.0,-0.66072
+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%2C1-9H3,0.0,0.0,0.0,9.0,662.459982872009,0.0,2.0,12.0,280.0,21.0,198.8427,1.0,0.0,0.157894736842105,1.0,52.0,103.19,0.0,57.0,41.6288088642659,1.0,9.0,18.5077660037741,57.0,9.0,9.10374554102259,22.0,5.0378
+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%2C1-4H3,0.0,12.0,0.0,6.0,326.245991706848,0.0,0.0,6.0,140.0,12.0,98.456,0.0,0.0,0.214285714285714,0.0,26.0,59.32,0.0,28.0,20.7270408163265,0.0,4.0,8.16326530612245,28.0,4.0,4.07756232686981,13.0,5.26898000000001
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,6.0,0.0,0.0,168.989995956421,0.0,0.0,0.0,46.0,4.0,41.177,0.0,2.0,0.0,0.0,10.0,23.79,0.0,10.0,8.1,0.0,1.0,3.40828402366864,10.0,1.0,1.75,5.0,2.86508
+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%2C3H2,0.0,0.0,0.0,0.0,356.849990844727,0.0,0.0,1.0,120.0,5.0,78.054,0.0,6.0,0.0,0.0,18.0,0.0,0.0,21.0,11.7959183673469,0.0,0.0,2.86127547666009,21.0,0.0,0.855424370683894,6.0,5.2702
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,15.0,0.0,0.0,228.256999015808,0.0,2.0,0.0,84.0,7.0,63.805,0.0,0.0,0.0,0.0,15.0,99.33,0.0,17.0,10.1730103806228,0.0,3.0,3.7856,17.0,5.0,1.85123966942149,8.0,2.5746
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,207.271997451782,0.0,0.0,0.0,12.0,1.0,27.495,0.0,3.0,0.0,0.0,4.0,0.0,0.0,3.0,4.0,0.0,0.0,1.33333333333333,3.0,0.0,0.0,2.0,2.2986
+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%29,0.0,6.0,0.0,2.0,201.575996398926,0.0,1.0,0.0,64.0,7.0,54.7514,2.0,1.0,0.142857142857143,2.0,14.0,69.19,0.0,14.0,12.0714285714286,0.0,3.0,5.77777777777778,14.0,3.0,4.38781163434903,8.0,0.6209
+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%2C1-2H3,0.0,12.0,0.0,5.0,330.532991409302,0.0,0.0,0.0,106.0,11.0,88.121,0.0,3.0,0.227272727272727,0.0,21.0,18.46,0.0,22.0,17.3553719008264,0.0,2.0,7.51300728407908,22.0,2.0,4.48753462603878,12.0,5.2059
+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%2C1H2,0.0,0.0,0.0,0.0,372.848990440369,0.0,1.0,1.0,134.0,5.0,77.575,0.0,6.0,0.0,0.0,19.0,12.53,0.0,23.0,11.6370510396975,0.0,1.0,2.68698347107438,23.0,1.0,0.757396449704142,6.0,4.4814
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,0.0,0.0,2.0,109.5149974823,0.0,0.0,0.0,28.0,3.0,33.6194,0.0,1.0,0.333333333333333,0.0,7.0,0.0,0.0,6.0,7.0,1.0,0.0,2.34375,6.0,0.0,6.0,4.0,0.9314
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,0.0,0.0,3.0,170.171998023987,0.0,1.0,2.0,52.0,6.0,51.3492,0.0,0.0,0.25,0.0,12.0,45.61,0.0,12.0,10.0833333333333,0.0,3.0,5.61224489795918,12.0,3.0,3.515625,7.0,2.6734
+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%29,0.0,11.0,0.0,8.0,308.207992553711,0.0,1.0,2.0,120.0,10.0,91.9362,1.0,0.0,0.32,1.0,24.0,73.59,0.0,25.0,20.3136,0.0,5.0,9.08734693877551,25.0,6.0,4.60117700316885,11.0,4.0218
+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%2C1-3H3,0.0,0.0,0.0,9.0,333.710993766785,0.0,0.0,2.0,104.0,14.0,96.3467,1.0,1.0,0.391304347826087,1.0,23.0,80.7,0.0,23.0,21.0434782608696,0.0,5.0,11.5362663495838,23.0,5.0,7.18367346938776,15.0,4.0041
+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%2C2-4H3,0.0,6.0,0.0,7.0,324.271993637085,0.0,0.0,2.0,118.0,13.0,95.9615,0.0,0.0,0.28,0.0,24.0,63.97,0.0,25.0,20.3136,0.0,4.0,9.62975778546713,25.0,4.0,6.68244575936884,14.0,4.7849
+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%2C1-3H3,0.0,11.0,0.0,6.0,346.642994880676,0.0,1.0,0.0,112.0,10.0,90.622,0.0,1.0,0.260869565217391,0.0,22.0,99.8,0.0,23.0,18.3402646502836,0.0,5.0,7.71349862258953,23.0,6.0,4.30839002267574,11.0,5.0817
+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%2C1-2H3,0.0,16.0,0.0,7.0,345.652991294861,0.0,1.0,0.0,128.0,15.0,92.258,0.0,1.0,0.259259259259259,0.0,25.0,70.79,0.0,27.0,19.7530864197531,0.0,5.0,9.27392257121987,27.0,6.0,5.48960302457467,16.0,4.6039
+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%2C1-3H3,0.0,12.0,0.0,3.0,264.267995834351,0.0,1.0,0.0,106.0,7.0,85.2199,1.0,0.0,0.136363636363636,1.0,20.0,32.98,0.0,22.0,14.9173553719008,1.0,2.0,6.40582726326743,22.0,1.0,3.12244897959184,8.0,2.8873
+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%2C1-5H3,0.0,18.0,0.0,8.0,412.318989753723,0.0,1.0,0.0,174.0,12.0,134.1029,2.0,0.0,0.222222222222222,2.0,33.0,59.59,0.0,36.0,26.0740740740741,0.0,5.0,11.8231449442522,36.0,5.0,5.55555555555556,13.0,6.6296
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0,6.0,0.0,5.0,263.214999198914,0.0,0.0,0.0,76.0,8.0,72.117,0.0,0.0,0.3125,0.0,16.0,94.89,0.0,16.0,14.0625,0.0,5.0,6.07438016528926,16.0,5.0,3.76923076923077,9.0,4.2636
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,5.0,0.0,1.0,92.0529975891113,0.0,1.0,0.0,30.0,3.0,24.0955,0.0,0.0,0.142857142857143,0.0,7.0,30.21,0.0,7.0,5.14285714285714,0.0,1.0,2.34375,7.0,2.0,1.18518518518519,4.0,1.0921
+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,0.0,0.0,0.0,0.0,384.279990196228,0.0,1.0,0.0,122.0,5.0,75.619,0.0,7.0,0.0,0.0,18.0,12.53,0.0,21.0,11.7959183673469,0.0,1.0,2.72,21.0,1.0,0.783673469387755,6.0,4.4527
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,0.0,0.0,0.0,124.097996711731,0.0,0.0,3.0,50.0,3.0,41.779,0.0,0.0,0.0,0.0,10.0,17.07,0.0,10.0,8.1,0.0,1.0,2.56,10.0,1.0,2.28571428571429,4.0,2.3218
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0,6.0,0.0,1.0,114.082997322083,0.0,0.0,0.0,40.0,5.0,37.4064,1.0,0.0,0.111111111111111,0.0,9.0,35.25,0.0,9.0,7.11111111111111,0.0,2.0,3.2396694214876,9.0,2.0,2.0,6.0,1.2774
+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%29,0.0,0.0,0.0,9.0,269.198999404907,0.0,0.0,0.0,66.0,10.0,72.0123,1.0,0.0,0.6,1.0,16.0,128.53,1.0,15.0,16.0,0.0,7.0,9.07407407407407,15.0,7.0,7.8641975308642,11.0,2.8301
+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%29,0.0,24.0,4.0,13.0,670.577987670898,2.0,0.0,0.0,264.0,21.0,198.2655,1.0,0.0,0.240740740740741,3.0,50.0,142.08,0.0,54.0,41.1694101508916,1.0,6.0,18.5562130177515,54.0,8.0,11.2753019575177,22.0,7.1504
+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%29,0.0,0.0,0.0,4.0,169.031997680664,2.0,0.0,0.0,48.0,5.0,39.7369,2.0,0.0,0.4,2.0,11.0,114.88,0.0,10.0,11.0,0.0,3.0,4.13265306122449,10.0,4.0,6.4,6.0,-2.3629
+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,0.0,0.0,0.0,0.0,372.848990440369,0.0,1.0,0.0,146.0,5.0,75.941,0.0,6.0,0.0,0.0,19.0,12.53,0.0,24.0,10.6875,0.0,1.0,2.16659725114536,24.0,1.0,0.532778355879292,6.0,3.6169
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,11.0,0.0,0.0,138.104996681213,0.0,1.0,0.0,56.0,4.0,43.4078,1.0,0.0,0.0,1.0,11.0,33.12,0.0,12.0,7.63888888888889,0.0,2.0,3.1640625,12.0,2.0,1.45124716553288,5.0,1.9404
+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%2C1-5H3,0.0,6.0,0.0,11.0,348.297993659973,0.0,1.0,4.0,128.0,12.0,107.62,0.0,0.0,0.407407407407407,0.0,26.0,67.31,0.0,27.0,22.2908093278464,0.0,6.0,10.518626734843,27.0,6.0,6.84297520661157,13.0,5.2961
+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%2C1-2H3,0.0,6.0,0.0,13.0,308.203991889954,0.0,1.0,3.0,110.0,15.0,92.762,0.0,0.0,0.52,0.0,24.0,46.15,0.0,25.0,20.3136,0.0,5.0,12.3688888888889,25.0,5.0,7.42439737034332,16.0,3.7177
+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%2C2-6H3,0.0,0.0,0.0,6.0,276.205992698669,0.0,0.0,3.0,116.0,11.0,87.21,0.0,0.0,0.260869565217391,0.0,22.0,43.37,0.0,23.0,18.3402646502836,0.0,3.0,6.85714285714286,23.0,3.0,3.44047080126754,12.0,4.002
+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%29,0.0,0.0,0.0,6.0,420.85399055481,0.0,1.0,0.0,108.0,10.0,91.0294,4.0,6.0,0.272727272727273,4.0,22.0,74.06,2.0,22.0,20.0454545454545,2.0,4.0,8.203125,22.0,4.0,5.8641975308642,11.0,3.4734
+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%2C1-4H3,0.0,6.0,2.0,10.0,373.331998825073,0.0,0.0,0.0,110.0,11.0,101.0857,1.0,0.0,0.434782608695652,1.0,23.0,140.21,0.0,23.0,21.0434782608696,0.0,7.0,9.474609375,23.0,7.0,8.08080808080808,12.0,5.504
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.0,94.9279975891113,0.0,0.0,0.0,12.0,1.0,20.846,0.0,2.0,0.0,0.0,4.0,0.0,0.0,3.0,4.0,0.0,0.0,1.33333333333333,3.0,0.0,0.0,2.0,1.9352
+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%2918,0.0,0.0,0.0,0.0,545.545986175537,0.0,0.0,0.0,172.0,5.0,97.546,0.0,12.0,0.0,0.0,22.0,0.0,0.0,26.0,14.3520710059172,0.0,0.0,2.33333333333333,26.0,0.0,0.478710002519526,6.0,6.223
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,0.0,0.0,12.0,287.306000709534,0.0,0.0,6.0,68.0,9.0,89.7045,0.0,0.0,0.75,0.0,17.0,102.78,0.0,16.0,17.0,0.0,4.0,11.1111111111111,16.0,4.0,9.679012345679,10.0,6.6944
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,0.0,0.0,3.0,92.0529975891113,0.0,0.0,0.0,24.0,4.0,26.83,0.0,0.0,0.5,0.0,7.0,26.3,0.0,6.0,7.0,0.0,2.0,4.16666666666667,6.0,2.0,3.84,5.0,0.7355
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,1.0,56.019998550415,0.0,0.0,0.0,10.0,2.0,14.1716,2.0,0.0,0.333333333333333,2.0,4.0,40.46,2.0,3.0,4.0,0.0,2.0,3.0,3.0,2.0,4.0,3.0,-1.029
+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%29,0.0,11.0,0.0,3.0,294.204993247986,1.0,2.0,2.0,126.0,9.0,79.3201,1.0,0.0,0.12,2.0,23.0,94.48,0.0,25.0,17.8112,1.0,5.0,6.71883656509695,25.0,6.0,3.25443786982249,10.0,0.653800000000002
+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%2C1-3H3,0.0,6.0,0.0,2.0,232.157995223999,0.0,1.0,3.0,92.0,8.0,70.187,0.0,0.0,0.105263157894737,0.0,18.0,60.13,0.0,19.0,14.409972299169,0.0,4.0,5.96982167352538,19.0,6.0,2.96296296296296,9.0,0.513199999999999
+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%2C1H3,0.0,11.0,0.0,6.0,271.645994186401,0.0,1.0,3.0,98.0,8.0,78.29,0.0,1.0,0.285714285714286,0.0,20.0,54.5,0.0,21.0,16.3718820861678,0.0,3.0,7.85204081632653,21.0,4.0,4.25,9.0,3.58328
+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%29,0.0,6.0,0.0,4.0,194.124995231628,0.0,0.0,0.0,68.0,7.0,58.8218,1.0,0.0,0.266666666666667,1.0,15.0,51.05,1.0,15.0,13.0666666666667,0.0,4.0,6.55401662049861,15.0,4.0,4.57142857142857,8.0,2.3964
+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%2C1H3,0.0,12.0,0.0,2.0,263.614993095398,0.0,0.0,0.0,106.0,6.0,71.9028,1.0,1.0,0.0952380952380952,1.0,19.0,46.53,1.0,21.0,13.9591836734694,0.0,3.0,5.080078125,21.0,3.0,2.0,7.0,2.7293
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,0.0,0.0,1.0,91.4729976654053,1.0,0.0,0.0,16.0,2.0,16.4135,0.0,1.0,0.25,1.0,5.0,40.13,0.0,4.0,5.0,0.0,1.0,2.25,4.0,2.0,4.0,3.0,-1.0249
+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%29,0.0,12.0,0.0,3.0,375.063989639282,0.0,0.0,0.0,122.0,11.0,81.6256,2.0,6.0,0.12,2.0,24.0,65.18,2.0,25.0,20.3136,1.0,4.0,8.5895061728395,25.0,4.0,4.80340264650284,12.0,5.1001
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0,0.0,0.0,2.0,112.03999710083,2.0,0.0,0.0,30.0,4.0,20.527,0.0,0.0,0.285714285714286,2.0,8.0,80.26,0.0,7.0,8.0,0.0,2.0,3.9375,7.0,4.0,7.2,5.0,-2.9576
+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%29,0.0,18.0,0.0,5.0,648.967988967896,0.0,0.0,0.0,156.0,14.0,136.591,2.0,4.0,0.15625,2.0,30.0,73.12,0.0,32.0,24.638671875,0.0,4.0,10.7448015122873,32.0,4.0,5.88,15.0,7.12438
+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%2C1-3H3,0.0,17.0,0.0,6.0,314.23899269104,0.0,1.0,3.0,130.0,11.0,97.0268,1.0,0.0,0.222222222222222,1.0,25.0,60.17,1.0,27.0,19.7530864197531,0.0,4.0,8.79224376731302,27.0,5.0,5.25848800362155,12.0,3.9297
+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%29,0.0,28.0,4.0,7.0,588.449990272522,2.0,0.0,0.0,230.0,17.0,147.9572,3.0,0.0,0.152173913043478,5.0,42.0,241.29,1.0,46.0,33.3657844990548,0.0,11.0,13.7786179374081,46.0,13.0,7.37240075614367,18.0,7.6971
+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%29,0.0,0.0,0.0,2.0,176.082995414734,2.0,2.0,0.0,70.0,4.0,36.262,0.0,0.0,0.142857142857143,2.0,13.0,89.49,0.0,14.0,9.55102040816327,0.0,3.0,3.29251700680272,14.0,5.0,1.4268727705113,5.0,-2.7202
+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%2C1-2H3,0.0,15.0,0.0,6.0,276.209993362427,0.0,1.0,0.0,114.0,11.0,91.3689,3.0,0.0,0.25,2.0,22.0,61.86,1.0,24.0,16.84375,1.0,2.0,7.71349862258953,24.0,2.0,4.11032990805841,12.0,2.0326
+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%29,0.0,12.0,0.0,8.0,282.189992904663,0.0,0.0,0.0,102.0,15.0,85.0098,1.0,0.0,0.347826086956522,1.0,22.0,60.28,1.0,23.0,18.3402646502836,0.0,5.0,10.7142857142857,23.0,5.0,7.421875,16.0,3.8082
+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%29,0.0,6.0,0.0,4.0,268.186993598938,0.0,1.0,2.0,110.0,8.0,75.0786,1.0,0.0,0.181818181818182,1.0,21.0,67.76,0.0,22.0,17.3553719008264,1.0,5.0,6.62993572084481,22.0,5.0,3.34710743801653,9.0,1.8371
+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%29,0.0,12.0,2.0,7.0,403.256992340088,0.0,1.0,0.0,142.0,13.0,91.3465,2.0,3.0,0.241379310344828,2.0,28.0,138.27,1.0,29.0,24.2711058263971,1.0,8.0,10.3469387755102,29.0,8.0,7.98676748582231,14.0,2.901
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.0,6.0,0.0,2.0,198.991994857788,0.0,0.0,0.0,56.0,6.0,49.566,0.0,2.0,0.166666666666667,0.0,12.0,18.46,0.0,12.0,10.0833333333333,0.0,2.0,4.296875,12.0,2.0,2.25,7.0,3.0106
+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%29,0.0,6.0,0.0,3.0,249.031993865967,0.0,0.0,0.0,70.0,10.0,65.6238,1.0,2.0,0.1875,1.0,16.0,41.82,1.0,16.0,14.0625,0.0,3.0,8.14404432132964,16.0,3.0,6.37,11.0,3.1443
+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%2C1H3,0.0,12.0,0.0,4.0,283.072993278503,0.0,1.0,0.0,92.0,9.0,77.949,0.0,2.0,0.2,0.0,19.0,34.48,0.0,20.0,15.39,0.0,3.0,7.69526627218935,20.0,3.0,4.5,10.0,3.9816
+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%2C1H2,0.0,12.0,0.0,2.0,400.858989715576,0.0,0.0,0.0,110.0,7.0,89.0796,2.0,6.0,0.0909090909090909,2.0,21.0,40.46,0.0,22.0,17.3553719008264,0.0,2.0,6.62993572084481,22.0,2.0,3.34710743801653,8.0,6.609
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,0.0,26.0179996490479,0.0,0.0,0.0,2.0,0.0,6.67,0.0,0.0,0.0,0.0,2.0,23.79,0.0,1.0,2.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,0.13978
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,0.0,0.0,8.0,243.250001907349,0.0,0.0,0.0,52.0,7.0,68.353,0.0,0.0,0.666666666666667,0.0,13.0,110.96,0.0,12.0,13.0,0.0,5.0,7.40816326530612,12.0,5.0,6.12244897959184,8.0,4.3783
+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%2C3H3,2.0,6.0,0.0,7.0,319.153991699219,0.0,0.0,0.0,114.0,8.0,81.789,0.0,3.0,0.304347826086957,0.0,23.0,94.88,0.0,23.0,21.0434782608696,0.0,5.0,8.39273356401384,23.0,1.0,5.5,9.0,4.9706
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,2.0,133.068000793457,0.0,0.0,0.0,28.0,3.0,32.3179,1.0,0.0,0.333333333333333,0.0,7.0,87.43,0.0,6.0,7.0,0.0,4.0,2.34375,6.0,4.0,2.66666666666667,4.0,1.0626
+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%29,0.0,6.0,0.0,1.0,156.107997894287,0.0,1.0,0.0,62.0,5.0,39.7885,5.0,0.0,0.0769230769230769,5.0,12.0,107.43,0.0,13.0,8.59171597633136,0.0,3.0,3.39506172839506,13.0,3.0,2.04081632653061,6.0,-1.307
+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%2C1-2H3,0.0,6.0,0.0,8.0,326.746999740601,0.0,0.0,0.0,82.0,10.0,87.53,0.0,1.0,0.444444444444444,0.0,18.0,110.96,0.0,18.0,16.0555555555556,0.0,5.0,8.22684310018904,18.0,5.0,6.144,11.0,6.0709
+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,0.0,15.0,0.0,0.0,292.299997329712,0.0,1.0,0.0,108.0,8.0,76.972,0.0,0.0,0.0,0.0,20.0,138.2,0.0,22.0,14.9173553719008,0.0,4.0,6.01171875,22.0,6.0,2.493435943866,9.0,2.15136
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0.0,0.0,0.0,138.917995452881,3.0,0.0,0.0,20.0,1.0,2.3652,0.0,0.0,0.0,3.0,5.0,86.25,0.0,4.0,5.0,0.0,2.0,1.0,4.0,4.0,0.0,2.0,-0.856
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,6.0,0.0,0.0,88.0649976730347,0.0,0.0,0.0,30.0,3.0,28.1068,1.0,0.0,0.0,1.0,7.0,20.23,0.0,7.0,5.14285714285714,0.0,1.0,2.34375,7.0,1.0,1.5,4.0,1.3922
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,0.0,0.0,105.921998977661,0.0,0.0,0.0,6.0,1.0,14.54,0.0,1.0,0.0,0.0,3.0,23.79,0.0,2.0,3.0,0.0,1.0,2.0,2.0,1.0,0.0,2.0,0.86238
+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%2C1H3,1.0,12.0,0.0,10.0,434.644988059998,0.0,0.0,0.0,150.0,15.0,98.7075,0.0,4.0,0.32258064516129,0.0,30.0,107.65,0.0,31.0,26.2539021852237,0.0,7.0,11.7438016528926,31.0,5.0,7.82840236686391,16.0,5.3024
+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%2C1H3,0.0,18.0,0.0,7.0,302.223992347717,0.0,1.0,0.0,118.0,15.0,92.78,0.0,0.0,0.269230769230769,0.0,24.0,40.58,0.0,26.0,18.7810650887574,0.0,4.0,10.2222222222222,26.0,4.0,6.68244575936884,16.0,4.7202
+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%2C1H3,0.0,12.0,0.0,9.0,292.204992294312,0.0,0.0,2.0,108.0,13.0,87.194,0.0,0.0,0.375,0.0,23.0,52.6,0.0,24.0,19.3263888888889,0.0,4.0,10.78,24.0,4.0,6.42804967129291,14.0,4.0005
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,6.0,0.0,1.0,96.0879974365234,0.0,0.0,0.0,34.0,4.0,35.82,0.0,0.0,0.125,0.0,8.0,0.0,0.0,8.0,6.125,0.0,0.0,3.11111111111111,8.0,0.0,1.8,5.0,2.249
+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%2C1H3,0.0,6.0,0.0,0.0,296.192992210388,0.0,1.0,3.0,112.0,9.0,86.6789,3.0,0.0,0.0,3.0,23.0,86.99,1.0,24.0,19.3263888888889,0.0,5.0,9.474609375,24.0,5.0,6.09418282548476,10.0,3.2908
+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%2C1-5H3,0.0,12.0,0.0,4.0,270.22999382019,0.0,0.0,0.0,108.0,13.0,95.899,0.0,0.0,0.173913043478261,0.0,22.0,27.96,0.0,23.0,18.3402646502836,1.0,3.0,8.74089490114464,23.0,3.0,5.8641975308642,14.0,4.8718
+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%2C1-2H3,0.0,11.0,0.0,7.0,398.082989692688,0.0,1.0,0.0,132.0,12.0,88.76,0.0,5.0,0.259259259259259,0.0,26.0,66.12,0.0,27.0,22.2908093278464,0.0,4.0,9.46745562130178,27.0,6.0,5.09342560553633,13.0,3.243
+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%2C1-5H3,0.0,17.0,0.0,9.0,394.280990600586,0.0,1.0,0.0,158.0,17.0,118.4545,0.0,0.0,0.272727272727273,0.0,31.0,74.94,0.0,33.0,25.6198347107438,0.0,6.0,11.9234404536862,33.0,7.0,8.06584362139918,18.0,5.02680000000001
+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%29,0.0,6.0,2.0,4.0,297.192994117737,0.0,0.0,0.0,102.0,8.0,69.9555,2.0,3.0,0.2,2.0,20.0,87.14,1.0,20.0,18.05,0.0,5.0,6.40582726326743,20.0,5.0,4.76470588235294,9.0,4.2536
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,0.0,0.0,1.0,88.0649976730347,0.0,0.0,1.0,28.0,3.0,29.7478,1.0,0.0,0.166666666666667,1.0,7.0,20.23,1.0,6.0,7.0,0.0,1.0,2.34375,6.0,1.0,2.66666666666667,4.0,0.7806
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0,6.0,0.0,2.0,200.181998252869,0.0,1.0,0.0,70.0,6.0,56.9234,1.0,0.0,0.142857142857143,0.0,14.0,99.1,0.0,14.0,12.0714285714286,0.0,5.0,4.24489795918367,14.0,6.0,2.5344,7.0,0.3715
+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,0.0,17.0,0.0,1.0,292.157992362976,0.0,1.0,0.0,120.0,9.0,76.244,5.0,0.0,0.0416666666666667,5.0,22.0,131.36,0.0,24.0,16.84375,0.0,6.0,6.48148148148148,24.0,7.0,3.16534777176177,10.0,1.988
+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%29,2.0,6.0,0.0,3.0,218.103995323181,0.0,0.0,0.0,78.0,5.0,58.2805,2.0,0.0,0.1875,2.0,16.0,135.72,1.0,16.0,14.0625,0.0,6.0,5.55765595463138,16.0,2.0,3.25,6.0,2.7412
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,0.0,0.0,8.0,247.215999603271,0.0,0.0,2.0,64.0,7.0,73.9205,0.0,0.0,0.571428571428571,0.0,15.0,86.71,0.0,14.0,15.0,0.0,4.0,7.30246913580247,14.0,4.0,6.22222222222222,8.0,5.1944
+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%29,0.0,17.0,2.0,3.0,316.252994537354,1.0,0.0,0.0,122.0,11.0,84.2382,1.0,0.0,0.12,2.0,23.0,110.53,0.0,25.0,17.8112,0.0,5.0,7.48611111111111,25.0,6.0,4.34567901234568,12.0,4.9457
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.0,0.0,0.0,5.0,217.167000770569,0.0,0.0,0.0,50.0,6.0,56.9748,1.0,0.0,0.454545454545455,1.0,12.0,118.25,1.0,11.0,12.0,0.0,6.0,5.61224489795918,11.0,6.0,4.59183673469388,7.0,2.4738
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,0.0,0.0,96.1140003204346,0.0,1.0,0.0,26.0,2.0,23.9281,2.0,0.0,0.0,2.0,6.0,63.19,0.0,6.0,4.16666666666667,1.0,3.0,1.63265306122449,6.0,3.0,0.979591836734694,3.0,-0.3602
+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%29,0.0,6.0,0.0,6.0,190.144996643066,0.0,0.0,0.0,66.0,9.0,60.9252,5.0,0.0,0.4,4.0,15.0,97.78,0.0,15.0,13.0666666666667,3.0,5.0,7.30246913580247,15.0,5.0,6.22222222222222,10.0,0.2366
+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%2C1-4H3,0.0,0.0,0.0,19.0,328.237991333008,0.0,0.0,14.0,106.0,18.0,106.998,0.0,0.0,0.76,0.0,26.0,52.6,0.0,25.0,26.0,0.0,4.0,18.3673469387755,25.0,4.0,15.7526753864447,19.0,6.06600000000001
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,1.0,6.0,0.0,1.0,295.33599281311,0.0,0.0,0.0,70.0,5.0,60.314,0.0,5.0,0.0714285714285714,0.0,14.0,45.82,0.0,14.0,12.0714285714286,0.0,2.0,4.24489795918367,14.0,0.0,2.02040816326531,6.0,5.385
+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%29,0.0,16.0,0.0,4.0,286.250995635986,0.0,1.0,0.0,108.0,12.0,83.3915,2.0,0.0,0.173913043478261,2.0,21.0,95.8,1.0,23.0,15.8790170132325,0.0,5.0,7.51300728407908,23.0,5.0,4.2603550295858,13.0,3.906
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0,6.0,0.0,3.0,313.373991966248,0.0,1.0,0.0,88.0,6.0,68.999,0.0,5.0,0.176470588235294,0.0,16.0,12.53,0.0,17.0,12.4567474048443,0.0,1.0,4.03292181069959,17.0,1.0,2.65140478668054,7.0,4.9792
+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%29,0.0,6.0,0.0,7.0,281.187996864319,0.0,0.0,0.0,90.0,9.0,81.0922,1.0,0.0,0.368421052631579,1.0,19.0,82.67,0.0,19.0,17.0526315789474,0.0,5.0,7.69526627218935,19.0,5.0,5.47919143876338,10.0,4.2383
+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%2C1-2H3,0.0,18.0,0.0,10.0,480.743987083435,0.0,0.0,2.0,178.0,17.0,126.1067,1.0,4.0,0.27027027027027,1.0,35.0,71.35,0.0,37.0,29.554419284149,0.0,5.0,13.6930473372781,37.0,5.0,8.77198286722096,18.0,7.39568000000001
+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%2C1-4H3,0.0,11.0,0.0,7.0,312.238991737366,0.0,1.0,3.0,132.0,14.0,97.944,0.0,0.0,0.259259259259259,0.0,25.0,39.44,0.0,27.0,19.7530864197531,0.0,2.0,8.34714003944773,27.0,3.0,4.6464,15.0,5.152
+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%29,0.0,16.0,0.0,4.0,302.249995231628,0.0,1.0,0.0,114.0,12.0,84.078,2.0,0.0,0.166666666666667,2.0,22.0,106.78,1.0,24.0,16.84375,0.0,5.0,7.71349862258953,24.0,5.0,4.11032990805841,13.0,3.7872
+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%29,0.0,6.0,0.0,3.0,201.567995071411,0.0,0.0,0.0,64.0,8.0,56.8903,1.0,1.0,0.214285714285714,1.0,14.0,49.66,1.0,14.0,12.0714285714286,0.0,3.0,5.77777777777778,14.0,3.0,3.96,9.0,2.716
+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%29,0.0,6.0,0.0,2.0,223.017994880676,0.0,0.0,0.0,66.0,7.0,59.8728,1.0,2.0,0.142857142857143,1.0,14.0,35.83,1.0,14.0,12.0714285714286,1.0,3.0,5.18559556786704,14.0,3.0,3.59183673469388,8.0,3.1005
+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%29,0.0,12.0,0.0,3.0,210.174995422363,0.0,1.0,0.0,90.0,8.0,68.4687,1.0,0.0,0.157894736842105,1.0,17.0,37.81,0.0,19.0,12.0554016620499,0.0,3.0,5.32544378698225,19.0,2.0,2.87970615243343,9.0,3.406
+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%2C1-3H3,0.0,6.0,0.0,7.0,249.611993789673,0.0,0.0,0.0,82.0,7.0,75.256,0.0,1.0,0.388888888888889,0.0,18.0,29.54,0.0,18.0,16.0555555555556,0.0,3.0,8.22684310018904,18.0,3.0,4.26666666666667,8.0,3.1232
+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%29,0.0,6.0,0.0,3.0,180.121995925903,0.0,0.0,0.0,64.0,8.0,57.4212,2.0,0.0,0.214285714285714,1.0,14.0,67.84,1.0,14.0,12.0714285714286,0.0,4.0,5.77777777777778,14.0,4.0,3.96,9.0,2.2754
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,0.0,0.0,1.0,138.936996459961,1.0,0.0,0.0,30.0,2.0,25.8045,0.0,2.0,0.166666666666667,1.0,7.0,40.13,0.0,6.0,7.0,0.0,1.0,1.85185185185185,6.0,2.0,2.66666666666667,3.0,-0.0699000000000001
+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%2C1-2H3,0.0,6.0,0.0,7.0,345.46099281311,0.0,0.0,0.0,94.0,9.0,82.2355,0.0,3.0,0.35,0.0,20.0,54.57,0.0,20.0,18.05,0.0,4.0,8.44444444444444,20.0,4.0,5.37890625,10.0,5.7283
+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%29,0.0,11.0,2.0,6.0,374.294996261597,0.0,2.0,0.0,126.0,12.0,86.187,2.0,0.0,0.230769230769231,2.0,25.0,192.81,1.0,26.0,21.301775147929,1.0,10.0,9.27392257121987,26.0,11.0,5.7362962962963,13.0,1.2542
+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%29,0.0,6.0,0.0,8.0,276.162993431091,1.0,0.0,0.0,96.0,10.0,75.1344,2.0,0.0,0.380952380952381,2.0,21.0,126.66,1.0,21.0,19.047619047619,0.0,5.0,9.9039780521262,21.0,6.0,7.2,11.0,-1.5223
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.0,0.0,0.0,8.0,168.106995582581,0.0,0.0,2.0,50.0,9.0,52.8218,1.0,0.0,0.666666666666667,1.0,13.0,38.69,1.0,12.0,13.0,0.0,3.0,8.59171597633136,12.0,3.0,9.91735537190083,10.0,1.589
+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%29,0.0,0.0,0.0,3.0,654.389983177185,1.0,4.0,0.0,266.0,18.0,177.9026,6.0,0.0,0.0566037735849057,6.0,50.0,235.44,5.0,53.0,42.7376290494838,0.0,12.0,17.64,53.0,13.0,10.8288,19.0,-0.761499999999991
+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%2C1-9H3,0.0,6.0,0.0,14.0,420.337988853455,0.0,1.0,15.0,168.0,20.0,144.035,0.0,0.0,0.4,0.0,34.0,35.53,0.0,35.0,30.225306122449,0.0,3.0,14.0741357767597,35.0,3.0,9.43638525564804,21.0,9.0599
+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%2C1-4H3,0.0,5.0,0.0,7.0,296.610997200012,0.0,1.0,0.0,86.0,8.0,73.808,0.0,1.0,0.388888888888889,0.0,18.0,100.3,0.0,18.0,16.0555555555556,0.0,6.0,6.9632,18.0,7.0,4.56599286563615,9.0,3.8393
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,6.0,0.0,0.0,144.08499622345,0.0,1.0,0.0,58.0,4.0,36.188,0.0,0.0,0.0,0.0,11.0,43.37,0.0,12.0,7.63888888888889,0.0,3.0,2.80276816608997,12.0,3.0,1.20982986767486,5.0,0.9972
+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%29,0.0,12.0,0.0,1.0,270.485994338989,0.0,1.0,0.0,80.0,7.0,63.0777,1.0,3.0,0.0588235294117647,1.0,16.0,53.93,0.0,17.0,12.4567474048443,0.0,3.0,5.55765595463138,17.0,3.0,3.49519890260631,8.0,2.9973
+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%2C1-3H3,0.0,11.0,0.0,4.0,273.637993812561,0.0,1.0,3.0,102.0,8.0,81.1028,1.0,1.0,0.19047619047619,1.0,20.0,50.94,1.0,21.0,16.3718820861678,0.0,3.0,6.84,21.0,4.0,4.49632653061224,9.0,3.3366
+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%29,0.0,6.0,0.0,2.0,178.125995635986,0.0,0.0,0.0,66.0,6.0,57.2688,1.0,0.0,0.142857142857143,1.0,14.0,41.82,1.0,14.0,12.0714285714286,0.0,3.0,5.18559556786704,14.0,3.0,3.27272727272727,7.0,2.5344
+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%2C1-2H3,0.0,18.0,0.0,8.0,397.731989860535,0.0,0.0,2.0,150.0,15.0,116.435,0.0,1.0,0.25,0.0,30.0,59.32,0.0,32.0,24.638671875,0.0,4.0,12.2963764196863,32.0,4.0,7.25925925925926,16.0,6.67998
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,0.0,2.0,138.445998191833,2.0,0.0,0.0,28.0,3.0,24.5665,0.0,1.0,0.333333333333333,2.0,7.0,73.0,0.0,6.0,7.0,0.0,1.0,2.34375,6.0,3.0,6.0,4.0,1.2793
+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%2C1-3H3,0.0,6.0,0.0,8.0,303.305000305176,0.0,0.0,1.0,82.0,10.0,87.737,0.0,0.0,0.444444444444444,0.0,18.0,110.96,0.0,18.0,16.0555555555556,0.0,5.0,8.22684310018904,18.0,5.0,5.68047337278106,11.0,5.8421
+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%29,0.0,0.0,0.0,4.0,161.008997917175,3.0,0.0,0.0,42.0,5.0,28.4664,1.0,0.0,0.444444444444444,3.0,10.0,129.74,0.0,9.0,10.0,1.0,2.0,4.0,9.0,5.0,9.14285714285714,6.0,-2.6887
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,0.0,6.0,0.0,1.0,152.107995986938,0.0,0.0,0.0,60.0,4.0,48.4716,2.0,0.0,0.0833333333333333,2.0,12.0,40.46,0.0,12.0,10.0833333333333,0.0,2.0,3.39506172839506,12.0,2.0,2.49307479224377,5.0,2.3953
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,1.0,6.0,0.0,1.0,146.084997177124,0.0,0.0,0.0,52.0,4.0,44.0888,2.0,0.0,0.0909090909090909,0.0,11.0,97.86,0.0,11.0,9.09090909090909,0.0,4.0,3.6,11.0,2.0,2.21453287197232,5.0,1.2824
+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,0.0,12.0,2.0,3.0,295.101994514465,0.0,0.0,0.0,92.0,10.0,70.762,0.0,2.0,0.157894736842105,0.0,18.0,51.75,0.0,19.0,14.409972299169,0.0,3.0,5.96982167352538,19.0,3.0,3.99583766909469,11.0,4.8419
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,6.0,0.0,0.0,72.0659980773926,0.0,0.0,0.0,24.0,2.0,26.442,0.0,0.0,0.0,0.0,6.0,0.0,0.0,6.0,4.16666666666667,0.0,0.0,2.22222222222222,6.0,0.0,1.33333333333333,3.0,1.6866
+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%2C1-4H3,0.0,6.0,0.0,4.0,248.195993423462,0.0,2.0,2.0,112.0,9.0,80.666,0.0,0.0,0.181818181818182,0.0,20.0,18.46,0.0,22.0,14.9173553719008,0.0,2.0,5.32525951557093,22.0,2.0,2.60302457466919,10.0,4.2478
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,0.0,0.0,5.0,228.348003387451,0.0,0.0,0.0,50.0,6.0,67.752,0.0,0.0,0.454545454545455,0.0,12.0,121.26,0.0,11.0,12.0,0.0,6.0,5.61224489795918,11.0,6.0,5.32544378698225,7.0,2.0608
+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%29,0.0,6.0,0.0,3.0,204.143995285034,0.0,0.0,0.0,76.0,8.0,66.8588,1.0,0.0,0.1875,1.0,16.0,45.06,1.0,16.0,14.0625,0.0,4.0,6.07438016528926,16.0,4.0,3.76923076923077,9.0,2.292
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,1.0,6.0,0.0,2.0,176.086996078491,1.0,0.0,0.0,62.0,6.0,44.6934,1.0,0.0,0.153846153846154,1.0,13.0,111.97,0.0,13.0,11.0769230769231,0.0,4.0,4.48148148148148,13.0,3.0,2.72108843537415,7.0,0.0637000000000001
+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%2C9H2,0.0,11.0,0.0,6.0,283.072993278503,0.0,1.0,0.0,92.0,8.0,77.579,0.0,2.0,0.3,0.0,19.0,27.05,0.0,20.0,15.39,0.0,2.0,7.69526627218935,20.0,3.0,4.5,9.0,4.1338
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,59.4749984741211,0.0,0.0,0.0,6.0,1.0,16.05,0.0,1.0,0.0,0.0,3.0,0.0,0.0,2.0,3.0,0.0,0.0,2.0,2.0,0.0,0.0,2.0,1.3687
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,1.0,11.0,0.0,1.0,166.114995956421,0.0,0.0,0.0,66.0,5.0,52.77,0.0,0.0,0.0714285714285714,0.0,13.0,45.82,0.0,14.0,9.55102040816327,0.0,2.0,4.02216066481994,14.0,0.0,1.92,6.0,3.2712
+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%29,0.0,11.0,0.0,3.0,212.192997932434,0.0,1.0,0.0,72.0,8.0,59.6975,2.0,0.0,0.1875,2.0,15.0,98.64,1.0,16.0,11.484375,1.0,5.0,5.915,16.0,6.0,3.8109640831758,9.0,2.1957
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,6.0,0.0,0.0,284.783992767334,0.0,0.0,0.0,60.0,4.0,56.502,0.0,6.0,0.0,0.0,12.0,0.0,0.0,12.0,10.0833333333333,0.0,0.0,3.39506172839506,12.0,0.0,1.5625,5.0,5.607
+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%29,0.0,12.0,2.0,10.0,456.244990348816,0.0,1.0,0.0,154.0,13.0,93.167,2.0,4.0,0.3125,2.0,31.0,157.68,1.0,32.0,27.24609375,1.0,11.0,12.4592592592593,32.0,11.0,8.69822485207101,14.0,3.0708
+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%2C1-2H3,0.0,12.0,0.0,8.0,430.703988075256,0.0,0.0,3.0,164.0,15.0,108.156,0.0,4.0,0.242424242424242,0.0,31.0,59.32,0.0,33.0,25.6198347107438,0.0,4.0,10.5081216159933,33.0,4.0,6.11862643080125,16.0,6.54398
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,6.0,0.0,0.0,142.971996307373,0.0,0.0,0.0,36.0,4.0,36.462,0.0,2.0,0.0,0.0,8.0,0.0,0.0,8.0,6.125,0.0,0.0,2.52,8.0,0.0,1.8,5.0,2.9934
+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%29,0.0,6.0,0.0,3.0,262.454993247986,1.0,0.0,0.0,72.0,7.0,57.2555,0.0,3.0,0.2,1.0,15.0,49.36,0.0,15.0,13.0666666666667,0.0,2.0,5.36507936507936,15.0,3.0,3.5,8.0,2.164
+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%2C1-2H3,0.0,17.0,0.0,7.0,355.671991348267,0.0,1.0,0.0,132.0,16.0,97.787,0.0,1.0,0.25,0.0,26.0,70.54,0.0,28.0,20.7270408163265,0.0,6.0,9.97229916897507,28.0,6.0,5.9972838388411,17.0,4.4059
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,0.0,0.0,0.0,86.072998046875,0.0,0.0,3.0,30.0,3.0,31.8951,1.0,0.0,0.0,0.0,7.0,27.64,0.0,7.0,5.14285714285714,0.0,0.0,2.34375,7.0,0.0,1.5,4.0,0.561
+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%29,0.0,6.0,2.0,3.0,208.153997421265,1.0,0.0,0.0,68.0,7.0,50.0405,2.0,0.0,0.214285714285714,2.0,14.0,112.86,0.0,14.0,12.0714285714286,0.0,5.0,4.68,14.0,6.0,4.38781163434903,8.0,1.4617
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,6.0,0.0,4.0,184.105995178223,0.0,0.0,0.0,64.0,8.0,49.121,0.0,0.0,0.285714285714286,0.0,14.0,52.6,0.0,14.0,12.0714285714286,0.0,4.0,5.77777777777778,14.0,4.0,3.27272727272727,9.0,1.2598
+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%29,1.0,12.0,2.0,6.0,428.686990737915,0.0,0.0,0.0,146.0,12.0,95.8458,1.0,4.0,0.206896551724138,1.0,28.0,130.16,1.0,29.0,24.2711058263971,0.0,7.0,9.42768595041322,29.0,5.0,7.0387338608913,13.0,5.9275
+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%2C1-3H3,0.0,18.0,0.0,9.0,348.271990776062,0.0,0.0,0.0,140.0,17.0,113.251,0.0,0.0,0.3,0.0,28.0,27.69,0.0,30.0,22.68,0.0,3.0,11.4075,30.0,3.0,7.33506944444444,18.0,6.37200000000001
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,1.0,6.0,0.0,1.0,202.983995437622,0.0,0.0,0.0,58.0,5.0,49.6964,1.0,2.0,0.0833333333333333,0.0,12.0,71.84,0.0,12.0,10.0833333333333,0.0,3.0,3.80622837370242,12.0,1.0,2.25,6.0,3.007
+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%29,0.0,12.0,2.0,9.0,392.263993263245,0.0,1.0,0.0,138.0,13.0,98.445,2.0,0.0,0.310344827586207,2.0,28.0,157.68,1.0,29.0,24.2711058263971,1.0,11.0,11.4075,29.0,11.0,7.65052059755546,14.0,2.0263
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,0.0,61.4709987640381,0.0,0.0,0.0,6.0,1.0,11.466,0.0,1.0,0.0,0.0,3.0,23.79,0.0,2.0,3.0,0.0,1.0,2.0,2.0,1.0,0.0,2.0,0.70628
+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%2C11H2,0.0,11.0,0.0,3.0,288.267993927002,0.0,1.0,0.0,108.0,9.0,74.0632,0.0,2.0,0.130434782608696,0.0,21.0,30.71,0.0,23.0,15.8790170132325,0.0,3.0,7.51300728407908,23.0,3.0,4.2603550295858,10.0,1.843
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,6.0,0.0,1.0,96.0879974365234,0.0,0.0,0.0,34.0,4.0,36.533,0.0,0.0,0.125,0.0,8.0,0.0,0.0,8.0,6.125,0.0,0.0,3.11111111111111,8.0,0.0,1.8,5.0,2.3296
+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%2C1-3H3,0.0,6.0,0.0,9.0,289.632992744446,0.0,0.0,0.0,96.0,8.0,84.904,0.0,1.0,0.428571428571429,0.0,21.0,46.61,0.0,21.0,19.047619047619,0.0,4.0,9.9039780521262,21.0,4.0,5.28979591836735,9.0,2.9463
+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%29,0.0,10.0,0.0,5.0,250.21799659729,0.0,1.0,1.0,88.0,11.0,73.8415,2.0,0.0,0.263157894736842,2.0,18.0,95.8,1.0,19.0,14.409972299169,0.0,5.0,6.9632,19.0,5.0,3.99583766909469,12.0,3.2569
+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%29,0.0,6.0,0.0,3.0,239.016994476318,0.0,0.0,0.0,70.0,8.0,60.9578,1.0,2.0,0.2,1.0,15.0,45.06,1.0,15.0,13.0666666666667,1.0,4.0,5.915,15.0,4.0,3.8109640831758,9.0,3.0321
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.0,0.0,0.0,1.0,136.108996391296,0.0,0.0,7.0,52.0,5.0,47.3498,1.0,0.0,0.0909090909090909,1.0,11.0,20.23,1.0,11.0,9.09090909090909,0.0,1.0,3.6,11.0,1.0,2.21453287197232,6.0,2.4395
+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%2C1-2H3,0.0,6.0,0.0,6.0,339.502995491028,0.0,1.0,0.0,86.0,8.0,77.658,0.0,3.0,0.333333333333333,0.0,18.0,82.48,0.0,18.0,16.0555555555556,0.0,5.0,6.9632,18.0,5.0,4.56599286563615,9.0,5.3687
+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%29,0.0,12.0,0.0,5.0,307.185991287231,0.0,0.0,0.0,116.0,10.0,82.4758,1.0,3.0,0.208333333333333,1.0,23.0,41.82,1.0,24.0,19.3263888888889,0.0,3.0,8.39273356401384,24.0,3.0,5.78566732412886,11.0,5.1289
+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%29,0.0,12.0,0.0,4.0,301.614992141724,0.0,0.0,0.0,104.0,11.0,75.9945,2.0,3.0,0.181818181818182,2.0,21.0,61.69,1.0,22.0,17.3553719008264,0.0,4.0,8.02222222222222,22.0,4.0,5.0,12.0,4.1549
+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%29,0.0,6.0,0.0,4.0,222.21199798584,0.0,1.0,0.0,76.0,7.0,67.6434,2.0,0.0,0.25,2.0,16.0,91.26,0.0,16.0,14.0625,0.0,5.0,6.07438016528926,16.0,5.0,5.26446280991736,8.0,1.6576
+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%2C1-5H3,0.0,6.0,0.0,7.0,258.167993545532,0.0,0.0,0.0,94.0,7.0,76.756,0.0,0.0,0.35,0.0,20.0,55.84,0.0,20.0,18.05,0.0,5.0,8.44444444444444,20.0,5.0,4.49632653061224,8.0,1.8443
+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%29,0.0,6.0,0.0,4.0,206.139995574951,0.0,0.0,0.0,72.0,9.0,64.8968,1.0,0.0,0.25,1.0,16.0,57.42,1.0,16.0,14.0625,1.0,5.0,7.35,16.0,5.0,5.77777777777778,10.0,1.8306
+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%29,0.0,6.0,0.0,5.0,272.56299495697,0.0,0.0,0.0,90.0,8.0,74.4552,1.0,1.0,0.277777777777778,1.0,18.0,57.37,0.0,18.0,16.0555555555556,0.0,4.0,5.96982167352538,18.0,4.0,4.26666666666667,9.0,3.9902
+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%2C13H2,0.0,17.0,0.0,6.0,319.689992904663,0.0,1.0,0.0,122.0,10.0,93.528,0.0,1.0,0.230769230769231,0.0,24.0,54.5,0.0,26.0,18.7810650887574,0.0,3.0,9.08734693877551,26.0,4.0,5.01925925925926,11.0,4.02588
+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%29,0.0,12.0,0.0,6.0,350.614990234375,1.0,1.0,0.0,122.0,13.0,76.5485,0.0,4.0,0.24,1.0,24.0,71.48,0.0,25.0,20.3136,0.0,4.0,8.5895061728395,25.0,5.0,6.0464009518144,14.0,3.0633
+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%29,0.0,6.0,0.0,2.0,209.010994911194,0.0,0.0,1.0,60.0,7.0,56.4768,1.0,2.0,0.153846153846154,1.0,13.0,32.59,1.0,13.0,11.0769230769231,0.0,2.0,5.0242214532872,13.0,2.0,3.32409972299169,8.0,3.9914
+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%2C1-3H3,0.0,12.0,0.0,9.0,389.223989486694,0.0,0.0,0.0,142.0,13.0,100.448,0.0,3.0,0.3,0.0,29.0,69.48,0.0,30.0,25.2622222222222,0.0,6.0,12.1427721594289,30.0,6.0,7.5712,14.0,4.1697
+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%29,0.0,6.0,0.0,4.0,190.140995979309,0.0,1.0,2.0,68.0,9.0,59.7055,2.0,0.0,0.266666666666667,2.0,15.0,61.27,0.0,15.0,13.0666666666667,0.0,3.0,6.55401662049861,15.0,3.0,3.8109640831758,10.0,1.6869
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.0,0.0,0.0,12.0,362.311002731323,0.0,0.0,0.0,82.0,9.0,95.575,0.0,0.0,0.666666666666667,0.0,19.0,171.32,0.0,18.0,19.0,0.0,8.0,9.8336483931947,18.0,8.0,8.0,10.0,6.3065
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.0,0.0,0.0,6.0,288.541995048523,0.0,0.0,0.0,70.0,7.0,74.55,0.0,3.0,0.4,0.0,16.0,45.61,0.0,15.0,16.0,0.0,3.0,7.35,15.0,3.0,5.77777777777778,8.0,4.8439
+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,0.0,18.0,0.0,2.0,295.087993621826,0.0,1.0,0.0,104.0,10.0,78.514,0.0,2.0,0.0909090909090909,0.0,20.0,51.56,0.0,22.0,14.9173553719008,0.0,4.0,6.84,22.0,4.0,3.4425,11.0,3.9074
+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%29,2.0,6.0,2.0,6.0,328.220994949341,0.0,0.0,0.0,116.0,7.0,88.2544,1.0,0.0,0.260869565217391,0.0,23.0,163.42,0.0,23.0,21.0434782608696,0.0,8.0,7.92,23.0,4.0,4.98866213151927,8.0,3.9008
+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%2C1-2H3,0.0,12.0,0.0,7.0,371.133990287781,0.0,0.0,3.0,136.0,14.0,103.304,0.0,2.0,0.25,0.0,26.0,35.53,0.0,28.0,20.7270408163265,0.0,3.0,9.0,28.0,3.0,5.09342560553633,15.0,6.1133
+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%2C1-3H3,0.0,11.0,0.0,6.0,285.648993492126,0.0,1.0,3.0,108.0,10.0,84.1998,1.0,1.0,0.272727272727273,1.0,21.0,50.94,1.0,22.0,17.3553719008264,0.0,3.0,7.05078125,22.0,4.0,4.73338203067933,11.0,3.3415
+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%2C6H2,0.0,11.0,0.0,3.0,289.056993484497,0.0,2.0,0.0,102.0,8.0,70.066,0.0,2.0,0.142857142857143,0.0,19.0,49.17,0.0,21.0,13.9591836734694,0.0,4.0,5.78,21.0,5.0,2.88,9.0,2.4847
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,1.0,6.0,0.0,5.0,265.141997337341,0.0,0.0,0.0,82.0,8.0,69.158,0.0,0.0,0.294117647058824,0.0,17.0,115.41,0.0,17.0,15.0588235294118,0.0,6.0,6.25,17.0,4.0,4.0,9.0,3.9731
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,0.0,0.0,5.0,194.193997383118,0.0,0.0,3.0,62.0,7.0,62.781,0.0,0.0,0.357142857142857,0.0,14.0,45.61,0.0,14.0,12.0714285714286,0.0,3.0,6.47750865051903,14.0,3.0,3.59183673469388,8.0,3.5141
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,162.820997238159,0.0,0.0,0.0,12.0,1.0,24.421,0.0,3.0,0.0,0.0,4.0,0.0,0.0,3.0,4.0,0.0,0.0,1.33333333333333,3.0,0.0,0.0,2.0,2.1425
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0,6.0,0.0,1.0,227.884994506836,0.0,1.0,0.0,54.0,4.0,48.484,0.0,4.0,0.0909090909090909,0.0,11.0,12.89,0.0,11.0,9.09090909090909,0.0,1.0,3.1640625,11.0,1.0,2.5,5.0,3.5617
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.0,0.0,0.0,10.0,336.334999084473,0.0,0.0,0.0,90.0,13.0,89.327,0.0,0.0,0.5,0.0,21.0,159.7,0.0,20.0,21.0,0.0,11.0,11.552,20.0,11.0,9.58579881656805,14.0,3.0792
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.0,6.0,0.0,2.0,144.08499622345,0.0,0.0,0.0,50.0,5.0,39.4463,1.0,0.0,0.181818181818182,1.0,11.0,46.53,0.0,11.0,9.09090909090909,0.0,3.0,4.13265306122449,11.0,3.0,2.21453287197232,6.0,1.1788
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,118.369997024536,0.0,0.0,0.0,12.0,1.0,21.347,0.0,3.0,0.0,0.0,4.0,0.0,0.0,3.0,4.0,0.0,0.0,1.33333333333333,3.0,0.0,0.0,2.0,1.9864
+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%29,0.0,12.0,2.0,3.0,264.224996566772,0.0,1.0,0.0,98.0,9.0,73.2131,2.0,0.0,0.15,1.0,19.0,106.35,0.0,20.0,15.39,0.0,6.0,6.18549346016647,20.0,6.0,4.23140495867769,10.0,2.5572
+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%2C1-4H3,0.0,6.0,0.0,8.0,385.293992996216,0.0,1.0,2.0,124.0,7.0,88.429,0.0,5.0,0.32,0.0,25.0,97.63,0.0,25.0,23.04,0.0,5.0,9.27392257121987,25.0,5.0,5.48960302457467,8.0,5.2429
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,0.0,0.0,284.783992767334,0.0,0.0,0.0,60.0,4.0,57.846,0.0,6.0,0.0,0.0,12.0,0.0,0.0,12.0,10.0833333333333,0.0,0.0,3.39506172839506,12.0,0.0,1.5625,5.0,3.6444
+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%29,0.0,6.0,0.0,3.0,331.718994140625,0.0,1.0,3.0,120.0,12.0,93.198,1.0,1.0,0.12,1.0,23.0,78.2,1.0,25.0,17.8112,1.0,5.0,7.92,25.0,5.0,4.15879017013232,13.0,5.123
+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%29,0.0,0.0,0.0,4.0,188.101996421814,0.0,0.0,0.0,56.0,8.0,50.7256,2.0,0.0,0.307692307692308,2.0,14.0,110.56,2.0,13.0,14.0,1.0,7.0,8.32,13.0,7.0,6.1875,9.0,0.40278
+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%2C1-2H3,0.0,12.0,0.0,2.0,212.162994384766,0.0,0.0,0.0,88.0,9.0,68.3416,2.0,0.0,0.111111111111111,2.0,17.0,40.46,0.0,18.0,13.4320987654321,0.0,2.0,5.32544378698225,18.0,2.0,3.0625,10.0,3.4237
+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%29,0.0,6.0,0.0,2.0,213.586996078491,0.0,1.0,0.0,70.0,7.0,59.3464,2.0,1.0,0.133333333333333,2.0,15.0,69.19,0.0,15.0,13.0666666666667,0.0,3.0,5.915,15.0,3.0,5.04,8.0,1.0094
+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%2C1-2H3,0.0,12.0,0.0,7.0,486.053990364075,0.0,0.0,3.0,146.0,14.0,114.102,0.0,2.0,0.233333333333333,0.0,28.0,59.32,0.0,30.0,22.68,0.0,4.0,9.87128177393186,30.0,4.0,5.3890306122449,15.0,6.49018
+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%2C1-2H3,2.0,6.0,0.0,8.0,333.160991668701,0.0,0.0,2.0,118.0,8.0,86.2954,1.0,3.0,0.333333333333333,0.0,24.0,120.9,0.0,24.0,22.0416666666667,0.0,6.0,9.08734693877551,24.0,2.0,5.25,9.0,4.7768
+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%2C1-2H3,0.0,6.0,0.0,5.0,305.231998443604,0.0,1.0,0.0,98.0,8.0,75.7092,0.0,0.0,0.25,0.0,19.0,123.04,0.0,20.0,15.39,0.0,7.0,6.18549346016647,20.0,7.0,3.02958579881657,9.0,3.0791
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,6.0,0.0,0.0,102.071997642517,0.0,0.0,0.0,36.0,4.0,32.5192,2.0,0.0,0.0,1.0,8.0,46.25,0.0,8.0,6.125,0.0,2.0,2.52,8.0,2.0,1.8,5.0,0.9744
+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%2C1H3,0.0,10.0,0.0,4.0,261.644995689392,0.0,1.0,0.0,86.0,8.0,67.728,0.0,1.0,0.222222222222222,0.0,17.0,76.54,0.0,18.0,13.4320987654321,0.0,3.0,5.76,18.0,5.0,2.87970615243343,9.0,2.2795
+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%2C1-3H3,0.0,6.0,0.0,5.0,260.163993835449,0.0,1.0,0.0,100.0,7.0,71.1122,0.0,0.0,0.238095238095238,0.0,20.0,59.08,0.0,21.0,16.3718820861678,0.0,6.0,7.31985731272295,21.0,6.0,3.62130177514793,8.0,1.5879
+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%29,0.0,6.0,0.0,2.0,285.064992904663,0.0,0.0,6.0,98.0,9.0,79.0426,2.0,2.0,0.1,2.0,19.0,52.82,1.0,20.0,15.39,0.0,3.0,6.18549346016647,20.0,3.0,3.36596055514974,10.0,5.2574
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.0,6.0,0.0,0.0,112.086997032166,0.0,0.0,0.0,42.0,4.0,37.5808,1.0,0.0,0.0,1.0,9.0,20.23,0.0,9.0,7.11111111111111,0.0,1.0,2.72222222222222,9.0,1.0,1.70414201183432,5.0,2.009
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,16.0,0.0,0.0,198.163995742798,0.0,1.0,0.0,88.0,7.0,68.0738,2.0,0.0,0.0,0.0,16.0,64.93,0.0,18.0,11.1111111111111,0.0,3.0,4.3491124260355,18.0,3.0,2.20415224913495,8.0,2.5524
+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%29,0.0,6.0,0.0,4.0,248.014995574951,0.0,0.0,0.0,64.0,8.0,57.9327,1.0,1.0,0.285714285714286,1.0,14.0,41.57,0.0,14.0,12.0714285714286,0.0,4.0,5.77777777777778,14.0,4.0,3.96,9.0,2.4742
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,0.0,0.0,2.0,160.083995819092,0.0,1.0,0.0,56.0,5.0,41.265,0.0,0.0,0.166666666666667,0.0,12.0,44.76,0.0,12.0,10.0833333333333,0.0,4.0,4.296875,12.0,4.0,3.515625,6.0,1.047
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,0.0,0.0,98.0839977264404,0.0,1.0,1.0,38.0,3.0,35.0522,0.0,0.0,0.0,0.0,8.0,0.0,0.0,8.0,6.125,1.0,0.0,2.08264462809917,8.0,0.0,1.8,4.0,1.2055
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,1.0,165.833995819092,0.0,0.0,0.0,22.0,2.0,30.988,0.0,4.0,0.2,0.0,6.0,0.0,0.0,5.0,6.0,0.0,0.0,2.22222222222222,5.0,0.0,3.0,3.0,2.5938
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0.0,0.0,3.0,152.13399887085,0.0,0.0,0.0,38.0,6.0,43.6968,1.0,0.0,0.333333333333333,1.0,10.0,79.48,1.0,9.0,10.0,0.0,5.0,5.76,9.0,5.0,5.53086419753086,7.0,1.2432
+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%2C1-3H3,0.0,11.0,0.0,5.0,277.625993728638,0.0,1.0,3.0,102.0,8.0,76.6008,1.0,1.0,0.238095238095238,1.0,20.0,60.17,1.0,21.0,16.3718820861678,0.0,4.0,6.84,21.0,5.0,4.49632653061224,9.0,2.9161
+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%2C1-2H3,0.0,12.0,0.0,7.0,397.151989936829,0.0,0.0,3.0,146.0,14.0,107.954,0.0,2.0,0.233333333333333,0.0,28.0,59.32,0.0,30.0,22.68,0.0,4.0,9.87128177393186,30.0,4.0,5.3890306122449,15.0,6.17798
+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%2C1-2H3,0.0,11.0,0.0,5.0,305.235999107361,0.0,1.0,0.0,96.0,9.0,79.918,0.0,0.0,0.25,0.0,19.0,133.44,0.0,20.0,15.39,0.0,7.0,6.63520408163265,20.0,8.0,3.55555555555556,10.0,2.6501
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,0.0,0.0,7.0,194.193997383118,0.0,0.0,4.0,58.0,6.0,64.777,0.0,0.0,0.538461538461538,0.0,14.0,45.61,0.0,13.0,14.0,0.0,3.0,7.3125,13.0,3.0,7.04,7.0,3.4735
+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%2C1-3H3,0.0,6.0,0.0,7.0,379.24499130249,0.0,2.0,2.0,134.0,7.0,85.1307,0.0,5.0,0.259259259259259,0.0,26.0,76.85,0.0,27.0,22.2908093278464,0.0,5.0,9.0,27.0,5.0,5.09342560553633,8.0,3.9521
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,3.0,6.0,0.0,3.0,210.080995559692,0.0,0.0,0.0,72.0,5.0,52.908,0.0,0.0,0.2,0.0,15.0,137.46,0.0,15.0,13.0666666666667,0.0,6.0,5.36507936507936,15.0,0.0,3.5,6.0,2.9808
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,0.0,0.0,4.0,213.919996261597,0.0,0.0,0.0,46.0,5.0,42.4985,0.0,2.0,0.4,0.0,11.0,54.57,0.0,10.0,11.0,0.0,4.0,4.79289940828402,10.0,4.0,4.44444444444444,6.0,2.6804
+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%29,0.0,12.0,0.0,8.0,470.290987014771,0.0,1.0,2.0,182.0,15.0,120.2498,2.0,6.0,0.216216216216216,2.0,35.0,48.78,0.0,37.0,29.554419284149,2.0,4.0,12.6975308641975,37.0,4.0,10.0017236426314,16.0,6.14620000000001
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,0.0,0.0,123.896003723145,0.0,3.0,0.0,36.0,0.0,27.68,0.0,0.0,0.0,0.0,4.0,54.36,0.0,6.0,1.0,0.0,4.0,0.0833333333333333,6.0,0.0,0.00694444444444444,1.0,3.4448
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,1.0,106.938997268677,0.0,0.0,0.0,14.0,3.0,25.713,0.0,2.0,0.25,0.0,5.0,0.0,0.0,4.0,5.0,0.0,0.0,4.0,4.0,0.0,4.0,4.0,1.9777
+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%29,0.0,0.0,0.0,8.0,826.531978607178,0.0,6.0,4.0,350.0,22.0,236.2074,3.0,0.0,0.114285714285714,3.0,64.0,182.42,3.0,70.0,51.84,0.0,15.0,21.9657142857143,70.0,15.0,11.4667709912465,23.0,5.9714
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,3.0,6.0,0.0,3.0,222.091995239258,0.0,0.0,0.0,78.0,5.0,57.645,0.0,0.0,0.1875,0.0,16.0,137.46,0.0,16.0,14.0625,0.0,6.0,5.55765595463138,16.0,0.0,3.25,6.0,3.2892
+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%2C1-4H3,0.0,0.0,0.0,9.0,298.257994651794,0.0,0.0,3.0,100.0,12.0,92.408,0.0,0.0,0.409090909090909,0.0,22.0,81.03,0.0,22.0,20.0454545454545,0.0,5.0,10.7142857142857,22.0,5.0,6.57439446366782,13.0,3.8751
+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%2C1-7H3,0.0,0.0,0.0,11.0,276.205992698669,0.0,0.0,4.0,96.0,14.0,92.845,0.0,0.0,0.523809523809524,0.0,22.0,35.53,0.0,21.0,22.0,0.0,3.0,11.522633744856,21.0,3.0,13.1944444444444,15.0,5.062
+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%29,0.0,6.0,0.0,3.0,187.564995765686,0.0,0.0,0.0,60.0,7.0,54.1577,1.0,1.0,0.230769230769231,1.0,13.0,32.34,0.0,13.0,11.0769230769231,0.0,3.0,5.0242214532872,13.0,3.0,3.7037037037037,8.0,2.4335
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,82.9169979095459,0.0,0.0,0.0,6.0,1.0,16.573,0.0,2.0,0.0,0.0,3.0,0.0,0.0,2.0,3.0,0.0,0.0,2.0,2.0,0.0,0.0,2.0,1.4215
+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%2C1-2H3,0.0,6.0,0.0,5.0,356.89199256897,0.0,0.0,0.0,92.0,8.0,78.0115,0.0,4.0,0.263157894736842,0.0,19.0,54.57,0.0,19.0,17.0526315789474,0.0,4.0,7.1358024691358,19.0,4.0,4.23140495867769,9.0,5.6015
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.0,6.0,0.0,0.0,112.086997032166,0.0,0.0,0.0,42.0,3.0,37.5808,1.0,0.0,0.0,1.0,9.0,20.23,0.0,9.0,7.11111111111111,0.0,1.0,2.72222222222222,9.0,1.0,1.46938775510204,4.0,2.009
+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%2C1-5H3,0.0,11.0,0.0,4.0,327.081992149353,0.0,1.0,0.0,116.0,9.0,86.584,0.0,2.0,0.173913043478261,0.0,22.0,57.26,0.0,23.0,18.3402646502836,0.0,3.0,6.85714285714286,23.0,5.0,4.30839002267574,10.0,4.217
+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%2C22H2,0.0,11.0,0.0,4.0,433.119990348816,0.0,1.0,0.0,140.0,10.0,80.3119,1.0,8.0,0.148148148148148,0.0,26.0,103.91,0.0,27.0,22.2908093278464,0.0,4.0,7.78799351000541,27.0,5.0,4.54320987654321,11.0,5.14488
+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%29,0.0,12.0,0.0,8.0,483.633985519409,0.0,0.0,0.0,164.0,16.0,94.3106,2.0,9.0,0.242424242424242,2.0,32.0,83.64,2.0,33.0,28.2387511478421,1.0,6.0,11.6201582673886,33.0,6.0,8.62809917355372,17.0,5.9721
+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%29,0.0,0.0,0.0,20.0,314.246994018555,0.0,0.0,8.0,98.0,21.0,109.031,7.0,0.0,0.833333333333333,4.0,25.0,140.41,0.0,24.0,25.0,5.0,6.0,20.3136,24.0,6.0,24.0,22.0,1.1972
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,0.0,0.0,0.0,102.071997642517,0.0,1.0,2.0,34.0,3.0,30.59,1.0,0.0,0.0,1.0,8.0,32.59,1.0,8.0,6.125,0.0,2.0,3.11111111111111,8.0,2.0,2.22222222222222,4.0,0.9525
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.0,6.0,0.0,4.0,315.480996131897,0.0,1.0,0.0,78.0,7.0,68.424,0.0,3.0,0.25,0.0,16.0,82.48,0.0,16.0,14.0625,0.0,5.0,5.55765595463138,16.0,5.0,3.49519890260631,8.0,4.5885
+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%2C1-2H3,0.0,11.0,2.0,4.0,377.114993095398,0.0,1.0,0.0,122.0,9.0,82.3447,1.0,4.0,0.166666666666667,1.0,23.0,94.37,0.0,24.0,19.3263888888889,0.0,5.0,7.08692476260044,24.0,7.0,4.34567901234568,10.0,3.4966
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,0.0,4.0,0.0,200.195999145508,0.0,1.0,0.0,64.0,4.0,46.036,0.0,0.0,0.0,0.0,12.0,85.04,0.0,12.0,10.0833333333333,0.0,4.0,2.75,12.0,4.0,1.70132325141777,5.0,2.2426
+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%29,0.0,6.0,0.0,3.0,201.567995071411,0.0,0.0,0.0,64.0,7.0,57.3968,1.0,1.0,0.214285714285714,1.0,14.0,41.82,1.0,14.0,12.0714285714286,0.0,3.0,5.77777777777778,14.0,3.0,4.88888888888889,8.0,3.3105
+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%2C1-2H3,0.0,6.0,0.0,6.0,241.657996177673,0.0,0.0,0.0,72.0,9.0,71.064,0.0,1.0,0.375,0.0,16.0,45.61,0.0,16.0,14.0625,0.0,3.0,7.35,16.0,3.0,4.81663516068053,10.0,4.035
+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%2C1-2H3,0.0,6.0,0.0,9.0,264.147993087769,0.0,0.0,0.0,90.0,11.0,69.314,0.0,0.0,0.45,0.0,20.0,78.9,0.0,20.0,18.05,0.0,6.0,9.8496,20.0,6.0,6.12,12.0,1.5832
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,3.0,0.0,0.0,3.0,216.068996429443,0.0,1.0,0.0,72.0,5.0,40.9446,0.0,0.0,0.2,0.0,15.0,147.18,0.0,15.0,13.0666666666667,0.0,9.0,5.36507936507936,15.0,3.0,3.5,6.0,-0.2631
+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%29,0.0,15.0,0.0,1.0,194.197998046875,0.0,2.0,0.0,76.0,6.0,57.2017,1.0,0.0,0.0625,1.0,14.0,69.81,0.0,16.0,9.2421875,0.0,2.0,3.86776859504132,16.0,3.0,1.76,7.0,2.6864
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0.0,0.0,5.0,206.161997795105,0.0,0.0,0.0,58.0,7.0,56.7168,1.0,0.0,0.384615384615385,1.0,14.0,99.79,1.0,13.0,14.0,0.0,7.0,7.3125,13.0,7.0,5.48096885813149,8.0,0.3115
+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%29,0.0,6.0,0.0,6.0,328.28999710083,0.0,0.0,0.0,100.0,12.0,92.7496,4.0,0.0,0.272727272727273,4.0,22.0,185.96,2.0,22.0,20.0454545454545,2.0,10.0,10.7142857142857,22.0,10.0,7.90842872008325,13.0,2.642
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,28.0099992752075,0.0,0.0,0.0,2.0,0.0,7.121,0.0,0.0,0.0,0.0,2.0,17.07,0.0,1.0,2.0,0.0,1.0,0.0,1.0,1.0,0.0,1.0,-0.1849
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.0,0.0,0.0,8.0,267.272001266479,0.0,0.0,0.0,66.0,7.0,77.565,0.0,0.0,0.571428571428571,0.0,15.0,110.96,0.0,14.0,15.0,0.0,5.0,6.55401662049861,14.0,5.0,7.875,8.0,5.1569
+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%2C1-2H3,2.0,6.0,0.0,12.0,340.205991744995,0.0,0.0,6.0,118.0,15.0,101.615,0.0,0.0,0.461538461538462,0.0,26.0,117.94,0.0,26.0,24.0384615384615,0.0,6.0,13.2231404958678,26.0,2.0,8.71005917159763,16.0,5.9339
+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%2C1-3H3,0.0,6.0,0.0,1.0,471.699988365173,0.0,0.0,0.0,198.0,10.0,117.7689,8.0,1.0,0.027027027027027,7.0,34.0,203.05,5.0,37.0,27.0460189919649,1.0,10.0,8.79084287200832,37.0,10.0,3.51734072022161,11.0,-2.1639
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index e3ad93d..107c870 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,440 @@
-SMILES,ATSc5,khs.dsssP,MDEO-11,MDEC-22,VP-0,MDEN-22,MDEC-33,MDEO-12,khs.sOH,SC-3,TopoPSA,khs.dO,geomShape,VP-3,fragC,VCH-7,ATSc1,VPC-4,VPC-5,ATSc2,VP-5,ATSm1,Kier2,VP-6,ATSc3,ATSm2,ATSm3,VC-3,ATSc4,Kier3
-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,-0.0374845713376999,0.0,0.0,7.63563060760498,13.9321451187134,0.5,2.18224716186523,0.0,0.0,1.74481725692749,,0.0,0.802934885025024,4.8261604309082,1064.06994628906,0.297251284122467,0.422011852264404,2.23521614074707,3.84781551361084,-0.204527392983437,2.58812427520752,80.5380325317383,6.01171875,1.76239788532257,-0.0625816434621811,33.411247253418,53.8253860473633,1.4749641418457,0.0842152461409569,3.12244892120361
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0414571054279804,0.0,0.0,9.90748405456543,9.5512809753418,0.0,1.0,0.0,0.0,0.910683631896973,,0.0,0.74873548746109,3.68120312690735,1187.02001953125,0.167705103754997,0.197275653481483,1.33956229686737,1.57294845581055,-0.125174596905708,1.93499660491943,14.7199764251709,4.67999982833862,1.09885156154633,-0.022059790790081,15.9971113204956,20.6647415161133,0.697213590145111,0.0430801846086979,2.75
-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,0.043412908911705,,0.0,8.69190216064453,13.7354831695557,0.0,1.53261888027191,0.0,,2.65470051765442,20.2299995422363,,0.726434886455536,4.25868463516235,520.059997558594,0.0907718539237976,0.276212781667709,3.2610764503479,4.27517080307007,-0.0928479954600334,1.83735752105713,59.3382377624512,6.01171875,1.0295535326004,-0.105688974261284,31.0907783508301,69.7966995239258,2.46805334091187,0.0800458118319511,3.27662110328674
-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%29,0.371152877807617,0.0,0.381571412086487,9.83304405212402,17.9058933258057,2.06597971916199,7.11775493621826,1.68707680702209,3.0,1.81173121929169,163.119995117188,0.0,0.941666305065155,4.42312240600586,1986.10998535156,0.0902630686759949,0.998324871063232,1.17988204956055,1.52087438106537,-0.830695509910583,2.0487334728241,43.2145195007324,15.0089235305786,1.23961889743805,0.51707923412323,39.6578788757324,54.570484161377,0.73442941904068,-0.346795171499252,10.2083330154419
-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%2C3-4H2,0.00565024605020881,0.0,0.25,3.96540641784668,12.8249940872192,0.0,4.4615421295166,0.0,0.0,2.13230037689209,62.6800003051758,2.0,0.933929324150085,6.16645097732544,478.079986572266,0.278502225875854,0.508817732334137,5.94472932815552,5.07513189315796,-0.194331899285316,2.69017839431763,56.8876953125,5.17479181289673,1.70590054988861,-0.0395347066223621,31.5867538452148,73.2724914550781,2.80946946144104,-0.0138863427564502,2.65927982330322
-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%29,0.302039384841919,0.0,0.0,0.16666667163372,8.51988410949707,4.0612621307373,1.5,0.0,0.0,0.696923434734344,,0.0,0.867762565612793,1.61436033248901,573.059997558594,0.0365953594446182,0.364419013261795,0.36317178606987,0.55086213350296,-0.3445865213871,0.649015843868256,22.5126934051514,5.671875,0.399184584617615,0.368721663951874,16.6135902404785,23.7368316650391,0.275466829538345,-0.405190736055374,3.70370364189148
-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,-0.0449024625122547,0.0,0.5,2.33481526374817,7.97065448760986,0.0,2.18224716186523,0.666666686534882,1.0,1.09929239749908,46.5299987792969,1.0,0.803885221481323,1.77554035186768,205.050003051758,0.0643754005432129,0.430065751075745,0.649613857269287,0.807590544223785,-0.167006641626358,0.64647251367569,30.7489147186279,5.02422142028809,0.354987353086472,-0.18852624297142,18.2318420410156,27.2418785095215,0.476120948791504,0.202839002013206,3.70370364189148
-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%2C1H3,0.0597031563520432,0.0,0.814325273036957,3.81499123573303,13.2194185256958,0.0,8.50727558135986,0.516459047794342,0.0,3.76160454750061,,3.0,0.666986346244812,4.6666431427002,1212.08996582031,0.322794586420059,0.678459644317627,2.23980665206909,2.90940475463867,-0.226721212267876,2.25339484214783,38.0917510986328,6.62224864959717,1.35009622573853,-0.0147260650992393,37.5815582275391,51.6867256164551,1.40758347511292,-0.0769924074411392,4.06559991836548
-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%2C1H3,0.101698078215122,0.0,1.44224953651428,5.49318552017212,14.921350479126,0.0,7.14635419845581,0.0,0.0,3.33446025848389,71.5199966430664,4.0,0.657755076885223,4.25312232971191,925.119995117188,0.0917475074529648,0.557290196418762,1.81182384490967,2.28189277648926,-0.233581453561783,1.95818734169006,45.8987693786621,9.87128162384033,1.12224113941193,0.0411930680274963,36.3236694335938,58.5253219604492,0.895420014858246,-0.0091674504801631,5.79561042785645
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,-0.000763180374633521,0.0,0.0,6.67872285842896,6.87234973907471,0.0,0.333333343267441,0.0,0.0,0.40824830532074,9.22999954223633,0.0,0.852358758449554,1.47491872310638,419.010009765625,0.027377737686038,0.151841133832932,0.313275456428528,0.347867757081985,-0.0862094461917877,0.535497665405273,11.7744693756104,4.79289960861206,0.243633925914764,0.00200196006335318,11.6641836166382,13.6641836166382,0.164266422390938,0.0071904007345438,2.84444451332092
-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,-0.322182655334473,0.0,0.200000002980232,16.3074645996094,18.1681632995605,0.0,5.00828838348389,1.26491105556488,0.0,1.15181839466095,52.5999984741211,2.0,0.94630342721939,5.35370397567749,3600.0400390625,0.0277777779847383,0.544975399971008,1.36898148059845,1.51242673397064,-0.3643958568573,2.07339024543762,31.0978755950928,15.7889270782471,1.06930863857269,0.196051120758057,29.9925518035889,37.5414886474609,0.635919213294983,-0.035453774034977,10.053539276123
-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,-0.257325053215027,0.0,0.0,5.82961845397949,14.5674390792847,0.0,6.45510816574097,0.0,0.0,2.49331903457642,,0.0,0.734151124954224,5.16219615936279,1015.08001708984,0.4352146089077,0.698850095272064,2.60053944587708,4.22801399230957,-0.356642156839371,2.63785648345947,79.9714202880859,7.92000007629395,1.59174394607544,0.0519969090819359,34.6786918640137,58.1767959594727,1.16459262371063,0.0612847097218037,4.15879011154175
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,0.0,0.5,0.0,5.37345790863037,0.0,0.0,0.0,2.0,1.65470051765442,40.4599990844727,0.0,0.691291034221649,0.878310084342957,39.0499992370605,0.0,0.341715097427368,1.19230616092682,0.376418590545654,-0.120417557656765,0.0,31.687198638916,1.85185182094574,0.0,-0.170003339648247,12.5193958282471,39.4321250915527,1.90012776851654,0.119563356041908,2.66666674613953
-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%29,0.774102389812469,0.0,0.94494080543518,5.75777912139893,15.3539524078369,3.63872194290161,4.09288930892944,1.04004192352295,1.0,2.3205931186676,,2.0,0.901038706302643,4.01658630371094,1559.11999511719,0.07408207654953,0.883558392524719,1.30600559711456,1.75068759918213,-0.67130446434021,1.7058641910553,45.5127906799316,10.518627166748,0.910924196243286,0.523445844650269,41.0039138793945,52.375301361084,0.78316992521286,-0.682976067066193,6.84297513961792
-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,-0.114233329892159,0.0,0.0,21.8486289978027,13.696403503418,0.0,1.28489828109741,0.0,0.0,1.22850155830383,,1.0,0.789559662342072,4.38994264602661,1752.05004882812,0.0958543494343758,0.433755367994308,1.15266513824463,1.40609633922577,-0.216624513268471,2.08001637458801,27.3564777374268,9.62975788116455,1.14152884483337,-0.0241902191191912,28.2433586120605,37.5172233581543,0.546148478984833,0.0597036592662334,5.7619047164917
-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,-0.044901080429554,1.0,0.5,4.34811925888062,11.7784557342529,0.0,0.333333343267441,0.825481832027435,0.0,1.63090085983276,103.730003356934,2.0,0.88973879814148,4.27851963043213,718.080017089844,0.0237628296017647,0.454891264438629,1.58301293849945,2.44412589073181,-0.347947120666504,1.36853063106537,34.0105018615723,7.55555534362793,0.787162601947784,0.308358460664749,33.4600944519043,41.8285140991211,1.09271574020386,-0.193633466959,5.26748991012573
-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%2C1-3H3,0.0371392406523228,0.0,0.0,0.200000002980232,15.0352993011475,0.0,13.4611682891846,0.5,0.0,4.02894496917725,26.2999992370605,1.0,0.741801738739014,4.86746454238892,1062.09997558594,0.567346453666687,0.867011725902557,2.95671677589417,2.85223865509033,-0.373398035764694,1.76588320732117,46.7760009765625,8.02469158172607,0.955172955989838,0.00934505928307772,35.0205078125,58.5799865722656,1.83852887153625,-0.103439927101135,4.6094183921814
-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%29,0.262444376945496,0.0,0.94494080543518,3.41702961921692,10.5196094512939,0.0,11.302638053894,0.0,1.0,1.73618686199188,,2.0,0.623101592063904,4.06366586685181,883.049987792969,0.190698266029358,0.480063945055008,1.73547291755676,2.52521157264709,-0.136390775442123,2.40812182426453,23.1854400634766,5.080078125,1.54974961280823,-0.0201221220195293,23.0766162872314,36.0973320007324,0.780680179595947,-0.324326545000076,2.27555561065674
-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,-0.185609415173531,0.0,0.650697648525238,2.38110160827637,10.9675388336182,1.14471423625946,5.9572377204895,0.0,1.0,1.95773088932037,,2.0,0.845071732997894,3.45281791687012,883.059997558594,0.128915131092072,0.539413750171661,2.35481786727905,2.13377785682678,-0.28415858745575,1.07149112224579,22.4033718109131,5.78000020980835,0.590678095817566,0.011766810901463,21.99338722229,34.1798667907715,1.04977834224701,0.0456334538757801,2.88000011444092
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.00887194089591503,0.0,0.0,2.57512259483337,7.87578678131104,1.0,3.53277564048767,0.0,0.0,0.816229462623596,,0.0,0.855962336063385,3.16962599754333,420.040008544922,0.33001434803009,0.145797193050385,1.27638912200928,2.11804819107056,-0.120427832007408,1.63940167427063,20.2077178955078,3.0,0.989389538764954,0.0696611776947975,19.5304851531982,30.9512157440186,0.564040184020996,-0.0235239528119564,1.171875
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0346191860735416,0.0,0.0,0.0,4.72474479675293,0.0,0.0,1.0,0.0,0.288675129413605,59.0,1.0,,1.0,114.040000915527,0.0,0.465965896844864,0.20412415266037,0.102062076330185,-0.445845037698746,0.0,13.9738206863403,3.20000004768372,0.0,0.371464520692825,12.9699382781982,10.481086730957,0.102062076330185,-0.193221598863602,3.0
-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%2C1H3,0.0194542463868856,0.0,0.333333343267441,9.9319200515747,12.8574056625366,0.0,2.78208088874817,0.81649661064148,1.0,1.66637456417084,46.5299987792969,1.0,0.655399203300476,3.59878826141357,876.049987792969,0.0907718539237976,0.428665369749069,1.5047060251236,1.81020605564117,-0.195726826786995,1.59427058696747,38.7489128112793,7.51300716400146,0.945567429065704,-0.0870365798473358,27.2318420410156,41.5739707946777,0.816502928733826,0.123690098524094,3.85484838485718
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,-4.63296273665037e-05,,0.0,12.4071960449219,7.14336585998535,0.0,2.38110160827637,0.0,,0.538451671600342,20.2299995422363,,0.728019118309021,1.9888436794281,420.010009765625,0.0423489958047867,0.0548681356012821,0.491756230592728,0.650328814983368,-0.0177934914827347,0.861140131950378,13.7744693756104,4.48148155212402,0.345625728368759,-0.00858548190444708,14.3320922851562,18.6641845703125,0.220051839947701,-0.00100874260533601,2.26843094825745
-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,-0.0173166077584028,0.0,0.0,0.5,8.95737648010254,0.0,4.38093566894531,0.5,1.0,1.156653881073,41.8199996948242,0.0,0.837504863739014,2.30096840858459,659.030029296875,0.0710051730275154,0.2834792137146,1.13498711585999,1.19711399078369,-0.261209905147552,0.64602142572403,15.9089260101318,5.18559551239014,0.362743228673935,0.193345576524734,15.3286466598511,21.5455856323242,0.522541344165802,-0.0716546773910522,3.27272725105286
-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%29,0.048837698996067,0.0,0.0,0.0,10.4608125686646,1.10520946979523,1.19055080413818,0.0,1.0,2.10518193244934,,0.0,0.764812529087067,3.26831603050232,814.059997558594,0.146628126502037,0.280997186899185,2.49291849136353,2.29290461540222,-0.249642416834831,1.0059118270874,23.3421745300293,4.88842964172363,0.732898950576782,0.231188908219337,20.1949462890625,32.3356399536133,1.66592991352081,-0.175473555922508,3.22560000419617
-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,-0.0316442996263504,0.0,0.0,0.5,10.1821212768555,0.0,4.38093566894531,0.5,1.0,1.10028660297394,67.120002746582,0.0,0.779199957847595,3.09059166908264,690.039978027344,0.0756873562932014,0.299844205379486,1.44158387184143,2.15218544006348,-0.271539956331253,0.854770064353943,23.036678314209,5.91499996185303,0.55296003818512,0.20555567741394,19.6682167053223,25.8851547241211,0.550634443759918,-0.0877036303281784,3.5
-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,-0.155965179204941,0.0,0.200000002980232,3.43386721611023,17.1222381591797,0.0,7.90559387207031,0.31622776389122,1.0,3.15124535560608,62.1300010681152,1.0,0.804100275039673,4.23605346679688,2434.05004882812,0.106045968830585,0.423524558544159,2.16961765289307,2.81161236763,-0.223879605531693,1.63872146606445,30.0433826446533,9.66686534881592,0.856932818889618,-0.0263460818678141,30.1869125366211,44.7647819519043,1.98922491073608,0.110904671251774,5.9903998374939
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,-0.0197017807513475,0.0,0.0,1.65096366405487,4.83396482467651,0.0,1.65096366405487,0.0,1.0,0.760079681873322,72.2699966430664,0.0,0.669731736183167,1.05158722400665,217.029998779297,0.0385360643267632,0.09298737347126,0.342518478631973,0.306271016597748,-0.0189520716667175,0.32458508014679,10.4944448471069,2.72222232818604,0.0909610167145729,-0.0267242919653654,9.66446208953857,13.3289251327515,0.244108095765114,-0.000209629492019303,1.70414197444916
-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,-0.071491114795208,0.0,0.0,4.35397911071777,12.6985683441162,0.5,2.10257887840271,0.333333343267441,0.0,2.32824087142944,,1.0,0.704979479312897,3.24919033050537,1301.06005859375,0.072150856256485,0.467361837625504,1.63339912891388,1.64580571651459,-0.246836364269257,1.24813079833984,30.3416557312012,6.84000015258789,0.681388914585114,-0.0536391399800777,25.1389274597168,37.5021171569824,1.70994091033936,0.114303968846798,4.4963264465332
-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,-0.0978613793849945,0.0,0.0,5.15518665313721,11.1354570388794,0.0,4.11402320861816,0.0,0.0,2.36467933654785,,1.0,0.701494872570038,3.95567321777344,558.070007324219,0.240140870213509,0.554324805736542,1.81168293952942,2.30941414833069,-0.29144275188446,1.58332753181458,40.0660972595215,5.78000020980835,0.923632979393005,0.0519745349884033,26.4794769287109,43.6569976806641,0.779419720172882,-0.0421551801264286,3.19113564491272
-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%29,0.182552009820938,0.0,0.94494080543518,3.30192732810974,8.37303352355957,0.0,0.793700516223907,0.94494080543518,1.0,1.77216470241547,110.360000610352,2.0,0.652840852737427,2.2693989276886,415.070007324219,0.0401238948106766,0.446834176778793,0.914551973342896,0.938388526439667,-0.346990346908569,0.836329340934753,24.9456043243408,5.36507940292358,0.424434900283813,0.282069772481918,25.2246952056885,30.9348983764648,0.576769828796387,-0.266479015350342,3.81096410751343
-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,-0.0562202110886574,0.0,0.25,6.87475109100342,15.4774780273438,0.333333343267441,10.8713521957397,0.0,1.0,1.92723095417023,26.0200004577637,1.0,0.845540285110474,4.88291597366333,1031.08996582031,0.147059231996536,0.530870735645294,2.01674127578735,2.89702010154724,-0.231393575668335,2.33010578155518,52.1271514892578,9.0,1.30397474765778,0.0137826073914766,35.8764953613281,55.3923835754395,0.99232703447342,-0.0387717559933662,4.54321002960205
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0637135580182076,0.0,0.0,1.65096366405487,4.57369136810303,0.333333343267441,1.0,0.0,1.0,0.5,,0.0,0.8118656873703,0.805794417858124,124.040000915527,0.00962250493466854,0.282010853290558,0.184552550315857,0.146361693739891,-0.122748136520386,0.224254429340363,10.8544330596924,3.23966932296753,0.055412694811821,-0.139307796955109,10.1630182266235,12.8826694488525,0.120451420545578,0.0910447984933853,2.0
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.160854041576385,1.0,0.16666667163372,0.0,8.77592658996582,0.0,0.5,1.85314404964447,1.0,1.50412690639496,87.1600036621094,1.0,0.694303095340729,1.61650276184082,547.070007324219,0.0,0.707244455814362,0.567122519016266,0.595967471599579,-0.682332277297974,0.351152956485748,23.8827476501465,6.47750854492188,0.093300461769104,0.625794887542725,24.4017448425293,28.0992603302002,0.358251690864563,-0.375981628894806,5.48096895217896
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,0.0,0.5,0.0,3.56256866455078,0.0,1.0,0.0,1.0,0.666666686534882,37.2999992370605,1.0,0.620574593544006,0.36509120464325,91.0199966430664,0.0,0.19309838116169,0.229144126176834,0.0,-0.112960740923882,0.0,7.54893827438354,2.22222232818604,0.0,0.0317592620849609,5.66418409347534,7.43865299224854,0.222420245409012,-0.015347714535892,3.0
-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%2C1H3,0.042696014046669,0.0,0.25,16.7580299377441,15.1631107330322,0.0,3.57736825942993,0.934275984764099,0.0,1.98792779445648,67.870002746582,2.0,0.794776737689972,4.48398685455322,1645.06005859375,0.142841443419456,0.590445935726166,1.6135162115097,2.05933499336243,-0.346078157424927,1.88280165195465,31.8178520202637,9.42768573760986,0.90139901638031,0.0550541058182716,33.8510971069336,50.0887145996094,0.82171767950058,-0.00748017523437738,4.85492658615112
-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,-0.683186411857605,0.0,1.19526600837708,4.53731298446655,16.8212966918945,0.0,9.6194190979004,2.51648926734924,0.0,3.42946171760559,95.9700012207031,4.0,0.587892174720764,4.08555507659912,1279.11999511719,0.0817336365580559,1.03656268119812,1.52536106109619,1.61464357376099,-0.5497105717659,1.63108313083649,49.0001564025879,11.9234399795532,0.844091057777405,0.0704896375536919,39.6269454956055,63.1279373168945,0.889720618724823,0.194837480783463,7.77520656585693
-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,-0.477301210165024,1.0,0.200000002980232,0.685006737709045,13.9392910003662,0.0,1.65096366405487,1.92224907875061,0.0,1.61782073974609,138.259994506836,2.0,0.722443997859955,7.77814102172852,1027.08996582031,0.0,0.866661727428436,4.71259880065918,5.73584890365601,-0.566419005393982,3.24008440971375,41.552734375,9.83364868164062,1.84157657623291,0.359758257865906,38.9669189453125,51.7453994750977,2.54792833328247,-0.214574784040451,7.37279987335205
-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%2C1-2H3,0.309784680604935,0.0,0.474957138299942,7.47904920578003,19.422830581665,0.0,8.31306457519531,2.31107211112976,0.0,4.07515811920166,,3.0,,5.64628505706787,1876.14001464844,0.289937257766724,1.50276494026184,2.29267644882202,3.31564044952393,-1.14837682247162,2.83736801147461,54.7201347351074,11.6230964660645,1.75611245632172,0.592566967010498,47.707202911377,78.8950500488281,1.20629966259003,-0.322976619005203,6.11248207092285
-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%29,0.325235694646835,0.0,1.42381393909454,3.96540641784668,15.4010343551636,1.98270320892334,5.50270652770996,1.35477125644684,1.0,2.62773132324219,149.059997558594,3.0,0.696690320968628,4.00885057449341,1323.11999511719,0.0587199702858925,0.9834765791893,1.61584210395813,2.03703379631042,-0.835586965084076,1.67014670372009,39.5745086669922,10.15625,0.798663198947906,0.859729170799255,40.5504531860352,53.8659400939941,0.876264572143555,-0.780903875827789,5.9903998374939
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,-0.018947271630168,0.0,0.0,6.40992593765259,9.16056346893311,0.0,1.5,0.0,0.0,0.846813380718231,20.3099994659424,1.0,0.769048452377319,2.16240191459656,602.030029296875,0.0143443830311298,0.251544624567032,0.842932224273682,1.24959719181061,-0.114660739898682,0.900659799575806,22.8472099304199,5.77777767181396,0.289362192153931,-0.0649284422397614,16.7823848724365,21.6682224273682,0.461833924055099,0.0821291282773018,3.27272725105286
-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,-0.0542883723974228,0.0,0.5,2.33481526374817,7.83676099777222,0.0,2.18224716186523,0.666666686534882,1.0,1.09929239749908,46.5299987792969,1.0,0.791705548763275,1.7232232093811,328.040008544922,0.0611544251441956,0.397545427083969,0.613013684749603,0.746724545955658,-0.165969803929329,0.62962019443512,23.0361614227295,5.02422142028809,0.338086396455765,-0.149943381547928,16.2801055908203,23.3384037017822,0.4567950963974,0.153265193104744,3.70370364189148
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,-0.0880926698446274,0.0,0.721124768257141,1.31037068367004,6.59691476821899,0.0,0.5,0.0,1.0,0.84120112657547,83.870002746582,2.0,0.833278834819794,1.54469537734985,493.059997558594,0.0674257501959801,0.329452127218246,0.610594511032104,0.77232825756073,-0.152269244194031,0.458048462867737,15.4033708572388,4.296875,0.147138029336929,-0.0802217423915863,14.4361352920532,19.4878330230713,0.274059772491455,0.165720090270042,2.25
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.000875008758157492,,0.0,13.9952611923218,7.27350282669067,0.0,0.5,0.0,,0.40824830532074,12.0299997329712,,0.838659644126892,1.83625328540802,469.010009765625,0.0320750139653683,0.0349450334906578,0.27578341960907,0.359116762876511,-0.0157572962343693,0.78468644618988,13.3599882125854,5.02422142028809,0.286372244358063,-0.00495727034285665,14.3323707580566,17.6647415161133,0.16666667163372,0.00224458891898394,3.0
-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%2C1-2H3,0.0988806784152985,0.0,0.0,6.34884834289551,12.0025844573975,0.5,2.06597971916199,0.16666667163372,1.0,2.93835973739624,,0.0,0.705787122249603,3.36422657966614,982.070007324219,0.0348516218364239,0.653690218925476,1.84633195400238,2.38298010826111,-0.525439500808716,1.30102252960205,28.7750473022461,7.2664361000061,0.637437582015991,0.308598518371582,26.4063720703125,44.1802024841309,0.895032346248627,-0.154609903693199,4.5211181640625
-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,-0.626372039318085,0.0,1.19526600837708,4.66856145858765,16.8212966918945,0.0,9.3962516784668,2.51648926734924,0.0,3.42946171760559,95.9700012207031,4.0,0.55581122636795,4.06935214996338,1279.11999511719,0.0817336365580559,1.03641247749329,1.51725947856903,1.67334222793579,-0.550332844257355,1.62229692935944,49.0001564025879,11.9234399795532,0.777594983577728,0.0694577023386955,39.6269454956055,63.1279373168945,0.889720618724823,0.209552764892578,7.77520656585693
-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%29,0.0726971924304962,0.0,0.16666667163372,6.41050004959106,12.944260597229,0.0,3.83851957321167,0.0,1.0,1.22447776794434,52.9000015258789,1.0,0.759106457233429,3.31982350349426,1301.05004882812,0.0447789765894413,0.409995883703232,1.15082085132599,1.68115019798279,-0.245332449674606,1.53277182579041,29.98166847229,9.1065092086792,0.855477392673492,0.0765572935342789,23.4468479156494,30.7475833892822,0.503632485866547,-0.0837278589606285,5.05785131454468
-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%2C1-6H3,0.00228667072951794,0.0,0.0,8.41708183288574,15.2253408432007,0.0,2.26617860794067,0.0,0.0,2.78463673591614,,0.0,0.743933439254761,4.46923065185547,2674.02001953125,0.11590538173914,0.264223396778107,2.30519413948059,3.06555581092834,-0.130347147583961,2.00089740753174,23.1344566345215,7.71349859237671,1.47243213653564,-0.121629260480404,24.1627388000488,34.8269233703613,2.23130679130554,0.126548826694489,5.86419773101807
-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%29,0.174907580018044,0.0,0.0,0.142857149243355,10.3901281356812,4.0612621307373,1.5,0.0,0.0,1.90403020381927,84.2699966430664,0.0,0.893857419490814,2.19350671768188,849.070007324219,0.0433563962578773,0.453916877508163,0.906518399715424,1.14153695106506,-0.367327481508255,0.838843941688538,25.8726825714111,6.07438039779663,0.592630088329315,0.345910608768463,19.7797756195068,30.235387802124,1.04173386096954,-0.34142929315567,4.81663513183594
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.0558276250958443,1.0,0.0,2.70865225791931,12.3679056167603,0.0,0.0,0.0,0.0,0.926776707172394,110.959999084473,0.0,0.867984473705292,7.97686815261841,842.059997558594,0.0,0.323851048946381,3.29203581809998,4.97582483291626,-0.247291162610054,4.66457080841064,39.5826110839844,8.31999969482422,3.33097386360168,0.179173097014427,35.3139381408691,42.5378799438477,2.19089031219482,-0.112907931208611,7.03999996185303
-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,-0.0961226150393486,0.0,0.200000002980232,6.37440586090088,16.5122680664062,0.0,5.44454526901245,0.0,0.0,3.02683663368225,49.4099998474121,2.0,0.85377824306488,4.18027067184448,2375.0400390625,0.0936713963747025,0.322954326868057,2.01114583015442,2.46924066543579,-0.165367648005486,1.67344260215759,28.268913269043,9.46745586395264,0.956637501716614,-0.0327445641160011,28.5227279663086,42.1005973815918,1.94124782085419,0.110887348651886,6.26086950302124
-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%29,0.0559629127383232,0.0,0.125,7.10457706451416,12.2241535186768,0.16666667163372,3.73671245574951,1.07456994056702,2.0,1.47839784622192,83.6399993896484,0.0,0.561480224132538,2.66047382354736,1059.06005859375,0.0639632046222687,0.545628249645233,0.624083042144775,0.76693993806839,-0.497649103403091,1.01166152954102,25.8178520202637,9.33333301544189,0.466844409704208,0.366854697465897,25.6572933197021,35.0917282104492,0.465428918600082,-0.153221637010574,6.57439422607422
-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,-0.0558077432215214,0.0,1.18558597564697,15.9496774673462,14.8610677719116,0.0,4.32963848114014,2.21305155754089,3.0,1.08861255645752,,1.0,0.650904417037964,4.4690318107605,2812.06005859375,0.0768247172236443,0.743053436279297,0.792209148406982,0.89466255903244,-0.245461076498032,1.71282732486725,28.6468143463135,13.2366228103638,0.997945070266724,-0.271552234888077,26.6567363739014,33.7595710754395,0.434377789497375,0.193350970745087,9.33333301544189
-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%2C1-5H3,0.347196072340012,1.0,0.0,0.814325273036957,13.6243352890015,0.5,1.5,0.0,0.0,1.75290930271149,,0.0,0.89745569229126,4.94086647033691,1179.07995605469,0.0267812851816416,0.630293905735016,2.28161263465881,2.32910418510437,-0.594588577747345,1.20343482494354,34.1815376281738,7.69526624679565,0.83614456653595,0.608582198619843,34.3502769470215,43.5255737304688,1.25119972229004,-0.537240862846375,4.79500532150269
-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%2C1-3H3,0.157876223325729,0.0,0.0,10.1172294616699,13.4061155319214,0.0,5.47991371154785,0.825481832027435,0.0,1.07690334320068,57.1199989318848,1.0,0.866226971149445,3.31057119369507,1343.05004882812,0.072648748755455,0.578891754150391,1.01732325553894,1.24769401550293,-0.294385731220245,1.35917091369629,26.4578647613525,10.0957336425781,0.665517926216125,-0.0486200042068958,26.7122039794922,34.2655754089355,0.475062340497971,0.0168191213160753,5.5
-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%2C1-4H3,0.481390625238419,1.0,0.0,0.766309440135956,12.5853700637817,0.5,1.5,0.0,0.0,1.5391491651535,,0.0,0.843222796916962,4.40957260131836,919.080017089844,0.0219913199543953,0.703675091266632,1.9523332118988,1.91710007190704,-0.591143727302551,1.13548028469086,33.596019744873,7.55555534362793,0.719065248966217,0.528901278972626,33.5159034729004,41.8570594787598,1.08899080753326,-0.573728740215302,4.89795923233032
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.0970382541418076,0.0,0.0,3.38654565811157,8.7854232788086,0.0,0.0,0.5,1.0,0.696923434734344,45.060001373291,0.0,0.698651790618896,1.44579076766968,868.039978027344,0.0,0.393509566783905,0.281341820955276,0.219351127743721,-0.335675239562988,0.400243699550629,15.2689142227173,8.59171581268311,0.178874224424362,0.228386446833611,13.8272018432617,15.5458631515503,0.357052594423294,-0.133871123194695,9.91735553741455
-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,-0.107257477939129,0.0,0.890898704528809,6.00548505783081,9.12686347961426,0.0,1.65096366405487,0.868474066257477,2.0,0.833333313465118,95.8600006103516,2.0,0.902887105941772,1.95212042331696,689.070007324219,0.0326073467731476,0.452524721622467,0.482632219791412,0.582626938819885,-0.139201119542122,0.820564091205597,21.592321395874,8.16326522827148,0.435204148292542,-0.201133251190186,19.9338550567627,24.9300384521484,0.242897748947144,0.185668662190437,5.01760005950928
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,-0.000906560278963298,0.0,0.0,3.96540641784668,6.95313692092896,0.0,1.88988161087036,0.0,0.0,0.622008442878723,79.9300003051758,0.0,0.888860642910004,2.80100440979004,234.029998779297,0.27322855591774,0.0788777470588684,1.08230459690094,1.64560723304749,-0.0670983344316483,1.49891066551208,22.6154937744141,2.55999994277954,0.654291927814484,0.0322421565651894,16.3417263031006,29.0266227722168,0.723287105560303,-0.00359984207898378,1.24099719524384
-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,-0.13114607334137,0.0,0.0,0.333333343267441,13.964129447937,0.0,3.30192732810974,1.0,0.0,2.68506097793579,,1.0,0.686444163322449,8.65906715393066,387.100006103516,2.00970911979675,0.576154470443726,9.08245372772217,15.621696472168,-0.269755870103836,4.55907297134399,73.7276840209961,3.79985380172729,3.02201986312866,0.220078513026237,41.0438079833984,78.3642349243164,2.58697009086609,-0.249364987015724,1.27999997138977
-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,-0.171052351593971,0.0,1.42381393909454,4.62235593795776,15.5755205154419,2.38110160827637,6.65250492095947,1.40261256694794,1.0,2.81438660621643,144.960006713867,3.0,0.676092743873596,4.45881652832031,1548.10998535156,0.09514681994915,0.937405407428741,1.5876008272171,2.12308406829834,-0.605405449867249,1.62744808197021,40.2145195007324,9.87128162384033,0.92382663488388,0.329416751861572,42.0518951416016,54.3676795959473,1.03127980232239,-0.195908635854721,6.25
-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%2C1-4H3,0.368841022253036,1.0,0.0,1.69931519031525,16.3997764587402,0.333333343267441,4.08755731582642,0.689297556877136,0.0,2.07172155380249,,1.0,0.786815822124481,6.5478982925415,2257.10009765625,0.192579939961433,0.847825825214386,2.61995220184326,4.07311487197876,-0.593276083469391,2.78211879730225,40.7304763793945,9.08734703063965,1.99843728542328,0.409922629594803,41.3741683959961,54.9052658081055,1.51140880584717,-0.496214866638184,5.25
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,-0.0251282285898924,0.0,0.0,0.0,8.55198383331299,0.333333343267441,0.0,0.5,1.0,1.49578189849854,79.4800033569336,0.0,0.882331848144531,2.37295699119568,493.049987792969,0.0,0.290997445583344,1.82388865947723,1.03849744796753,-0.213393092155457,0.196669667959213,20.3966674804688,5.61224508285522,0.120067939162254,0.0626395270228386,16.0557765960693,21.5552196502686,1.64897918701172,0.0446662381291389,6.25
-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%2C1-4H3,0.0617328770458698,0.0,0.25,0.0,11.1535177230835,1.0,2.38110160827637,0.0,1.0,2.45199537277222,,1.0,0.971484005451202,3.87813925743103,953.070007324219,0.249434188008308,0.409628808498383,2.73846316337585,2.89687371253967,-0.317817628383636,1.46216881275177,26.1166439056396,4.59183692932129,0.949123322963715,0.284503877162933,23.6932239532471,39.5535697937012,1.85454320907593,-0.255518347024918,2.55999994277954
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0.0,1.5,0.0,2.78045749664307,0.0,0.0,0.0,0.0,0.577350258827209,57.2000007629395,2.0,,0.0,3.03999996185303,0.0,0.193335801362991,0.0,0.0,-0.145001843571663,0.0,49.5814971923828,1.33333337306976,0.0,0.0483339503407478,26.5859260559082,5.32340717315674,0.0,0.0,
-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%2C1-5H3,0.0696978643536568,0.0,1.44224953651428,0.814325273036957,12.9665775299072,0.0,4.64039134979248,0.0,0.0,2.87395310401917,80.3099975585938,4.0,0.797964692115784,3.35925102233887,1344.06994628906,0.0394672341644764,0.174059242010117,2.04905915260315,2.01285099983215,-0.00600162800401449,1.37451136112213,25.1778411865234,7.51300716400146,0.86203408241272,-0.068744421005249,23.878604888916,35.206787109375,1.80359256267548,-0.0349917598068714,5.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.273106426000595,1.0,0.0,0.0,12.3805389404297,0.0,0.5,0.57235711812973,0.0,1.53326976299286,,1.0,0.76536762714386,8.24663734436035,601.099975585938,0.159559890627861,0.716129004955292,4.84628915786743,4.73431158065796,-0.558658480644226,2.86309313774109,43.8515243530273,6.07438039779663,2.40738558769226,0.404795527458191,40.168758392334,56.9230194091797,2.52608823776245,-0.377963572740555,3.76923084259033
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0848810449242592,0.0,0.0,1.65096366405487,6.6258978843689,0.0,1.65096366405487,0.0,0.0,0.606493055820465,44.4799995422363,0.0,0.781935453414917,1.44064462184906,374.029998779297,0.0335307456552982,0.322332561016083,0.428021252155304,0.453245371580124,-0.169906988739967,0.483134061098099,12.9089260101318,4.13265323638916,0.205387279391289,-0.0237864553928375,12.494553565979,15.660737991333,0.210300281643867,-0.00238554505631328,2.21453285217285
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0475455746054649,0.0,0.908560276031494,0.5,3.33320450782776,0.0,0.0,0.0,3.0,0.288675129413605,60.689998626709,0.0,0.770256698131561,0.421498209238052,139.029998779297,0.0,0.285273432731628,0.115470051765442,0.0258198883384466,-0.0475455746054649,0.0,8.32340717315674,3.20000004768372,0.0,-0.142636716365814,5.99627590179443,6.32836771011353,0.129099443554878,0.0,3.0
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,-1.72765703609912e-05,0.0,0.0,12.5845041275024,7.83004570007324,0.0,1.65096366405487,0.0,0.0,0.622008442878723,0.0,0.0,0.727210640907288,2.166836977005,373.010009765625,0.0614234358072281,0.0253396593034267,0.582054376602173,0.747986555099487,-0.00823045987635851,0.984832167625427,20.7127532958984,4.48148155212402,0.444089740514755,-0.00412112940102816,15.9517374038696,21.9034748077393,0.355648905038834,-0.000300812884233892,2.47933888435364
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0392120629549026,0.0,0.0,0.5,7.25813055038452,0.0,0.0,0.0,0.0,0.760079681873322,,0.0,0.490951001644135,2.96736240386963,289.040008544922,0.197474494576454,0.190474957227707,1.64162218570709,1.45725953578949,-0.196756392717361,1.30242133140564,21.9754829406738,2.72222232818604,0.48155152797699,0.204911604523659,15.0064668655396,24.8281326293945,0.717130899429321,-0.139732643961906,1.70414197444916
-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,-0.163972795009613,0.0,0.0,17.0665702819824,18.1510906219482,0.0,10.4581613540649,0.650697648525238,0.0,2.20076751708984,68.5500030517578,1.0,0.870295226573944,4.87599515914917,2308.07006835938,0.0678500458598137,0.85607236623764,1.62817847728729,2.15611481666565,-0.534995079040527,2.0341055393219,39.4619522094727,13.9212312698364,1.02680778503418,0.110706396400928,38.6543998718262,54.977783203125,0.953950762748718,0.0960428789258003,8.56123638153076
-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,-0.00650440948083997,0.0,0.0,19.9065036773682,13.7845706939697,0.0,2.63399767875671,0.0,1.0,1.23537516593933,35.8300018310547,0.0,0.682839632034302,4.52580499649048,1610.0400390625,0.143401682376862,0.228339523077011,1.20494639873505,1.55750012397766,-0.20555467903614,1.91517984867096,32.2071990966797,8.90909099578857,1.04157376289368,0.16498389840126,28.1147556304932,39.2013206481934,0.646476864814758,-0.0706994757056236,5.23497915267944
-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%2C1-3H3,0.0524527989327908,0.0,0.0,11.7522029876709,17.1422424316406,0.0,8.04298305511475,0.5,0.0,3.59247779846191,26.2999992370605,1.0,0.731927752494812,5.83561897277832,1997.06005859375,0.586182355880737,0.583863437175751,3.09238886833191,3.23703503608704,-0.341768890619278,2.39987826347351,42.767822265625,9.24038028717041,1.27447426319122,0.0362757034599781,35.6933670043945,55.925708770752,1.81872248649597,0.0457729212939739,5.43751811981201
-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%29,0.219339579343796,0.0,0.5,2.40685200691223,8.87986373901367,0.0,7.03056669235229,0.0,1.0,1.27157127857208,50.189998626709,1.0,0.875244200229645,2.50419282913208,231.050003051758,0.0965886190533638,0.339297860860825,1.02386450767517,1.37711954116821,-0.13661926984787,1.15106785297394,32.3344345092773,4.47258996963501,0.612984657287598,-0.00148902332875878,20.9000301361084,32.7441596984863,0.600024223327637,-0.165257200598717,2.24000000953674
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,-0.0259905904531479,1.0,0.0,0.333333343267441,12.3475112915039,0.0,3.30192732810974,0.0,0.0,1.80055010318756,69.5899963378906,0.0,0.766210317611694,5.08245897293091,336.079986572266,0.0793735086917877,0.504551112651825,2.77381730079651,2.73961186408997,-0.385308176279068,1.7229015827179,53.2398338317871,5.55765581130981,0.954301357269287,0.310848027467728,36.0421905517578,50.1037330627441,1.4627867937088,-0.241101905703545,3.49519896507263
-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,-0.319171071052551,0.0,0.5,3.30192732810974,13.2579307556152,0.0,0.333333343267441,0.0,0.0,3.33321189880371,74.3000030517578,2.0,0.792407631874084,4.49834871292114,682.090026855469,0.0402003787457943,0.416964501142502,2.97250461578369,3.92145895957947,-0.359250247478485,2.41595697402954,50.4519729614258,6.18549346923828,1.37274444103241,0.250029951334,37.1067924499512,77.688591003418,2.69251680374146,0.0220525972545147,4.79500532150269
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,15.6903028488159,6.77350282669067,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.0,0.726038634777069,1.88091146945953,397.0,0.0320750139653683,0.0,0.38490018248558,0.5,0.0,0.829344630241394,12.0,4.296875,0.320750147104263,0.0,13.0,16.0,0.16666667163372,0.0,2.25
-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,-0.0357447862625122,0.0,0.5,4.67853116989136,12.6832818984985,0.0,4.86291837692261,0.0,0.0,2.16865420341492,42.5200004577637,2.0,0.538249254226685,4.74743032455444,334.070007324219,0.144516557455063,0.269040733575821,2.61526226997375,3.14166283607483,-0.0588252022862434,2.29146075248718,57.5277061462402,5.78000020980835,1.36948323249817,-0.0105730900540948,36.2593193054199,54.3958778381348,1.2711638212204,-0.0523757971823215,3.19113564491272
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,0.0,0.0,3.20710682868958,1.88988161087036,0.0,0.0,0.0,0.288675129413605,59.939998626709,0.0,0.610322535037994,0.566941738128662,114.040000915527,0.0,0.143685355782509,0.0754441767930984,0.0662912577390671,-0.117957346141338,0.0441941730678082,7.43995237350464,1.63265311717987,0.0,0.0580769814550877,7.19091415405273,8.77232265472412,0.0625,-0.0119623141363263,0.979591846466064
-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,-0.207697778940201,0.0,0.200000002980232,9.75809478759766,14.5752172470093,0.0,7.93769073486328,0.63245552778244,0.0,1.56160545349121,46.6100006103516,2.0,0.780230820178986,4.0768575668335,1752.0400390625,0.081551268696785,0.47928249835968,1.55912888050079,2.27691268920898,-0.287081509828568,1.75979053974152,26.6833953857422,9.62975788116455,0.862528026103973,0.0442177765071392,26.8269233703613,37.1551361083984,0.768739402294159,0.105088397860527,5.25
-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%2C1-5H3,0.138178169727325,0.0,0.0,6.94562911987305,14.1458425521851,0.0,2.38110160827637,0.0,0.0,2.66697072982788,,1.0,0.810596764087677,3.91461849212646,1605.05004882812,0.0980376005172729,0.344526380300522,1.69068372249603,3.02158188819885,-0.317677438259125,2.27676701545715,28.9821853637695,7.05078125,1.34954237937927,0.348924964666367,27.0011444091797,41.3305969238281,1.81046080589294,-0.321390956640244,4.48753452301025
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0548286810517311,1.0,0.16666667163372,0.5,12.2077178955078,0.0,2.38110160827637,1.85314404964447,0.0,1.71404576301575,74.879997253418,2.0,0.724463045597076,3.01976370811462,990.080017089844,0.0,0.790020704269409,1.36288523674011,1.47910904884338,-0.699491560459137,0.703836143016815,35.5955009460449,8.22684288024902,0.260260671377182,0.554194211959839,30.5196666717529,38.3351058959961,0.583911240100861,-0.275440156459808,5.26748991012573
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-0.0708917006850243,,1.44224953651428,1.65096366405487,6.75947093963623,0.0,1.65096366405487,0.0,,1.20511829853058,68.2799987792969,,0.547506332397461,1.60023438930511,205.059997558594,0.0455728359520435,0.115718580782413,0.642356038093567,0.643627762794495,0.00488941185176373,0.545857548713684,16.8178520202637,4.48148155212402,0.23871710896492,-0.00726375402882695,15.5462341308594,21.5420475006104,0.357958495616913,-0.00685753207653761,2.72108840942383
-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%2C2H3,0.167134791612625,0.0,0.25,1.79389321804047,10.9562530517578,0.0,3.78929138183594,0.81649661064148,0.0,2.06008291244507,,2.0,0.905476570129395,3.0411159992218,478.059997558594,0.161493748426437,0.511789619922638,1.50785207748413,2.03949403762817,-0.339242994785309,1.15123641490936,36.1089019775391,5.17479181289673,0.687051653862,0.205278247594833,24.7303981781006,41.0687408447266,1.01448941230774,-0.179456248879433,2.65927982330322
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,-0.306934177875519,0.0,0.200000002980232,3.96540641784668,7.9423942565918,0.0,3.96540641784668,1.26491105556488,0.0,0.743570029735565,52.5999984741211,2.0,0.55915629863739,1.73768270015717,394.040008544922,0.0277777779847383,0.562051951885223,0.529799103736877,0.661310255527496,-0.391043871641159,0.636608183383942,17.0978755950928,5.77777767181396,0.255171269178391,0.231138527393341,15.9925518035889,20.8773059844971,0.227670907974243,-0.0625985562801361,2.99432897567749
-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%2C1-4H3,0.385595083236694,0.0,0.57235711812973,4.20253658294678,14.8477916717529,0.0,8.0873851776123,0.94494080543518,0.0,2.5618588924408,,3.0,0.715419352054596,5.32120132446289,2049.05004882812,0.746890723705292,0.584840416908264,2.71335363388062,3.20906567573547,-0.402944058179855,2.60080742835999,27.4578647613525,6.95749998092651,1.26147377490997,0.391086637973785,28.1590156555176,41.0956039428711,1.77415037155151,-0.524561107158661,3.48559665679932
-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,-0.324566423892975,,0.200000002980232,10.3424243927002,12.1850347518921,0.0,3.96540641784668,1.26491105556488,,0.743570029735565,52.5999984741211,,0.671923458576202,2.82898664474487,1384.0400390625,0.0277777779847383,0.545336365699768,0.505391359329224,0.659422278404236,-0.363818198442459,0.969862282276154,23.0978755950928,10.6875,0.51934140920639,0.193818584084511,21.9925518035889,27.5414905548096,0.227670907974243,-0.032525472342968,6.54934597015381
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,-4.38154120274703e-06,,0.0,6.08364343643188,5.96410179138184,0.0,1.0,0.0,,0.5,0.0,,0.846303284168243,1.46623921394348,369.0,0.0185185186564922,0.00105927919503301,0.636894524097443,0.51089733839035,-0.000127162595163099,0.478822350502014,9.0,3.23966932296753,0.165337100625038,-0.000321628234814852,9.0,11.0,0.38490018248558,-7.63912903494202e-05,2.0
-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%2C1-2H3,0.0578402876853943,1.0,0.25,4.79883480072021,16.0133018493652,0.0,5.67623996734619,0.666666686534882,0.0,1.8616201877594,,2.0,0.696223318576813,9.11801624298096,1175.08996582031,0.149724587798119,0.660801112651825,4.62140369415283,8.11710739135742,-0.436413943767548,5.38505029678345,52.0765380859375,8.39273357391357,3.0725269317627,0.348392695188522,46.0888442993164,64.5331802368164,2.71467137336731,-0.323000848293304,4.15879011154175
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-4.31625630881172e-06,,0.0,0.0,9.11668109893799,0.0,9.1254653930664,0.0,,1.15470051765442,20.2299995422363,,0.395747035741806,3.44343066215515,37.060001373291,0.0955731347203255,0.226349651813507,2.30384564399719,2.87501883506775,-0.00179769203532487,0.860857665538788,51.3382377624512,3.3950617313385,0.383553832769394,-0.111216224730015,22.0907783508301,38.1815567016602,0.764585077762604,-0.0553342513740063,1.5625
-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%2C1H3,0.0204473026096821,0.0,0.0,15.3729782104492,15.9834108352661,1.0,4.30178546905518,0.5,0.0,1.04676640033722,,1.0,0.632677853107452,4.68397998809814,1801.06005859375,0.0455132834613323,0.371731102466583,0.696404218673706,0.91174066066742,-0.22589910030365,2.14270162582397,41.1094207763672,12.3984375,1.32538497447968,0.0709676966071129,32.9799423217773,45.446174621582,0.446607679128647,-0.0253239423036575,8.04432106018066
-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,-0.0799171626567841,0.0,0.0,9.66308879852295,12.2967262268066,0.0,4.50879764556885,0.333333343267441,0.0,1.06423509120941,29.5400009155273,1.0,0.684250235557556,3.47625875473022,1384.03002929688,0.0675251036882401,0.351166874170303,1.15595817565918,1.55945336818695,-0.18556934595108,1.35410368442535,21.9089260101318,7.85204076766968,0.606803238391876,-0.0768917500972748,22.4948310852051,30.7124824523926,0.496786832809448,0.173260554671288,4.02337455749512
-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,-0.245933249592781,0.0,0.0,15.5708599090576,16.1613292694092,0.0,6.64349460601807,0.458566069602966,0.0,1.49379348754883,,1.0,0.859184503555298,4.69231748580933,1899.06005859375,0.0998776853084564,0.711455285549164,1.4532151222229,1.782719373703,-0.409012377262115,2.1231734752655,38.1706161499023,10.6837606430054,1.13411295413971,-0.0707837417721748,33.7749366760254,46.2801399230957,0.710176825523376,0.278423577547073,5.75778532028198
-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,-0.14359675347805,0.0,0.0,4.37048530578613,12.8283252716064,0.0,4.88359355926514,0.200000002980232,0.0,1.09599566459656,29.5400009155273,1.0,0.719186186790466,3.4034059047699,1339.0400390625,0.0518248938024044,0.434747338294983,1.34450352191925,2.09784436225891,-0.221941351890564,1.62706816196442,28.6216793060303,8.32320022583008,0.77486264705658,-0.0808344781398773,22.446569442749,29.0003128051758,0.613974988460541,0.173467963933945,4.23140478134155
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,-0.161739096045494,1.0,0.0,0.0,11.5772085189819,0.0,0.0,1.5,0.0,2.49692630767822,54.5699996948242,1.0,0.832916975021362,4.15257549285889,205.089996337891,0.0,0.739598512649536,5.41833448410034,3.47051763534546,-0.663879036903381,0.728197395801544,123.689979553223,4.48148155212402,0.27329483628273,0.540416538715363,37.9461097717285,95.7728805541992,3.33353495597839,-0.281187504529953,4.15224933624268
-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,-0.136566579341888,0.0,0.0,10.2044124603271,17.2459125518799,0.0,9.42908191680908,0.534522473812103,0.0,2.70853662490845,59.3199996948242,1.0,0.767951786518097,5.13575649261475,1589.06994628906,0.640931010246277,0.631684482097626,2.49684023857117,2.70376133918762,-0.288121998310089,2.31452298164368,48.6109466552734,10.0799999237061,1.10724103450775,-0.061634935438633,37.3119049072266,58.3771896362305,1.84618031978607,0.16561795771122,5.82579278945923
-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%29,0.21503446996212,0.0,0.696238338947296,1.98270320892334,12.8896455764771,0.0,6.05824279785156,0.0,1.0,2.06331372261047,,2.0,0.947393000125885,3.12200856208801,805.080017089844,0.145135462284088,0.574943542480469,1.27205157279968,1.86974239349365,-0.414250105619431,1.28845059871674,39.8288803100586,7.05078125,0.822535634040833,0.399855703115463,28.2292327880859,44.6234588623047,0.995753526687622,-0.441376090049744,4.05000019073486
-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%2C1-5H3,0.218080326914787,1.0,0.0,0.646330416202545,13.7544717788696,0.5,2.94168281555176,0.0,0.0,1.91957592964172,95.370002746582,0.0,0.735402762889862,4.55974721908569,1258.06994628906,0.0286596473306417,0.543546617031097,1.90711963176727,2.66581845283508,-0.45906063914299,1.54264938831329,33.8215484619141,7.69526624679565,0.986797273159027,0.413914769887924,33.8517189025879,43.4697799682617,1.44108521938324,-0.362432897090912,5.47919130325317
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.00173615640960634,1.0,0.0,7.15874099731445,11.0003433227539,0.0,0.0,0.0,0.0,1.13090085983276,76.4300003051758,0.0,0.797505617141724,8.20757389068604,659.039978027344,0.039283711463213,0.152647241950035,5.49251508712769,7.34266519546509,-0.083590880036354,3.38220000267029,32.6803894042969,5.77777767181396,1.82041966915131,0.0125428251922131,31.7858638763428,41.3203964233398,3.39741611480713,-0.0109102427959442,3.96000003814697
-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%29,0.109154462814331,0.0,0.0,6.45515155792236,9.82838535308838,0.0,3.14734530448914,0.25,1.0,0.811611413955688,,0.0,,3.29184412956238,660.039978027344,0.10809437930584,0.322891980409622,0.94354808330536,1.20997631549835,-0.164527058601379,1.46519470214844,24.036678314209,6.07438039779663,0.568450570106506,-0.0672471523284912,21.6682167053223,29.3897457122803,0.379690766334534,0.0325915552675724,3.49519896507263
-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%29,0.288331657648087,0.0,0.94494080543518,10.8488063812256,14.9495706558228,0.0,10.7566661834717,0.0,1.0,1.97935700416565,,2.0,0.79376345872879,5.49305438995361,2159.07006835938,0.357806622982025,0.659746408462524,2.15444278717041,2.86790466308594,-0.242021694779396,2.84948754310608,30.9054145812988,7.78799343109131,1.86750531196594,-0.129058614373207,32.0737266540527,45.2606315612793,0.95981878042221,-0.146106049418449,3.80580282211304
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,-0.0232678279280663,0.0,0.0,14.8473701477051,8.96549510955811,0.0,1.0,0.0,0.0,0.605498850345612,,0.0,0.732963860034943,3.91961240768433,1114.02001953125,0.205669313669205,0.162430375814438,1.10406935214996,1.87841093540192,-0.0821050181984901,2.56391787528992,14.7199764251709,3.86776852607727,1.51187324523926,-0.0609587766230106,16.9971122741699,23.3294811248779,0.381720691919327,0.0812335163354874,1.64828300476074
-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%2C1-2H3,0.0135192386806011,0.0,0.333333343267441,8.69190216064453,15.3877849578857,0.0,3.91424512863159,0.81649661064148,1.0,2.07462286949158,46.5299987792969,1.0,0.688962519168854,4.21947526931763,1059.05004882812,0.136886715888977,0.402813315391541,1.93664383888245,2.17081260681152,-0.179166406393051,1.94318199157715,110.83959197998,7.71349859237671,1.28193199634552,-0.100788466632366,35.6337203979492,58.7098159790039,1.32889437675476,0.129028648138046,4.30839014053345
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.215046420693398,1.0,0.16666667163372,0.0,8.69799613952637,0.0,0.5,2.42946577072144,0.0,1.50412690639496,80.870002746582,2.0,0.870352923870087,1.57733941078186,494.070007324219,0.0,0.831988573074341,0.552688717842102,0.579788684844971,-0.763272225856781,0.340150713920593,24.2972278594971,6.47750854492188,0.0879847630858421,0.666885256767273,24.7335586547852,28.4861698150635,0.348629206418991,-0.412969946861267,5.48096895217896
-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,-0.0077746300958097,0.0,0.0,19.1782283782959,12.8791284561157,0.0,0.0666666701436043,0.5,0.0,0.81649661064148,88.1999969482422,1.0,0.940823674201965,3.191890001297,2120.05004882812,0.0,0.376236647367477,0.109956599771976,0.0777510553598404,-0.257107794284821,1.3459450006485,22.6289024353027,15.3900003433228,0.863338470458984,0.106714904308319,20.6610164642334,23.0168952941895,0.155502110719681,-0.029239559546113,19.0588226318359
-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%2C2-6H3,0.108615897595882,0.0,0.16666667163372,1.44224953651428,14.025710105896,0.0,9.35554885864258,0.70710676908493,0.0,2.4996120929718,43.3699989318848,2.0,0.97047746181488,4.71444368362427,1747.03002929688,0.697323858737946,0.415267020463943,2.77576041221619,3.13606452941895,-0.191579267382622,1.94815766811371,24.3234062194824,6.85714292526245,0.93906831741333,0.0566780343651772,24.3283672332764,34.7670211791992,1.81525766849518,-0.150567620992661,3.75308632850647
-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%2C1-2H3,0.0218576788902283,0.0,0.0,8.97106170654297,14.9542226791382,0.0,3.43569183349609,0.825481832027435,0.0,2.59413981437683,57.6500015258789,1.0,0.96159416437149,3.49682211875916,1602.07995605469,0.0422228537499905,0.888810396194458,0.878164649009705,0.883155941963196,-0.519438922405243,1.24787724018097,34.963996887207,11.2534627914429,0.628140270709991,0.0494445040822029,32.4023704528809,49.2327117919922,0.572224676609039,0.0263792183250189,8.09951305389404
-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%29,0.336980193853378,0.0,1.42381393909454,3.80727863311768,15.4249572753906,2.38110160827637,5.50270652770996,1.35477125644684,1.0,2.52571153640747,,3.0,0.932336449623108,3.94491815567017,1147.11999511719,0.0666891485452652,0.927502512931824,1.43145215511322,1.94524192810059,-0.677612900733948,1.61581027507782,46.9272727966309,10.6837606430054,0.833499372005463,0.595542311668396,42.0036354064941,56.650691986084,0.854319393634796,-0.673881828784943,6.77953815460205
-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%29,0.253541797399521,0.0,1.42381393909454,3.96540641784668,14.7140941619873,3.63872194290161,5.50270652770996,1.35477125644684,1.0,2.52571153640747,,3.0,0.930810153484344,3.98130059242249,1466.11999511719,0.0766307339072227,0.958904266357422,1.44807934761047,1.95552241802216,-0.79074764251709,1.64937102794647,38.5745086669922,9.97229957580566,0.816033720970154,0.756403386592865,39.3842658996582,51.8659400939941,0.838079810142517,-0.682878851890564,6.26086950302124
-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,-0.00319017819128931,0.0,0.0,11.5796747207642,8.03301525115967,0.0,2.38110160827637,0.0,0.0,0.469416111707687,38.0499992370605,0.0,0.715348660945892,2.24942445755005,659.02001953125,0.0697323083877563,0.0859493538737297,0.559204041957855,0.819384932518005,-0.0323376543819904,1.0926661491394,14.7199764251709,5.18559551239014,0.547699630260468,-0.0379227101802826,15.498556137085,19.6647415161133,0.227670907974243,0.033585824072361,2.53439998626709
-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%2C1H3,0.158872187137604,0.0,0.0,13.6788625717163,13.2544221878052,0.0,6.63197565078735,0.0,0.0,2.59698700904846,,1.0,0.480845600366592,4.49364709854126,1384.05004882812,0.138195022940636,0.490348100662231,1.70571434497833,2.31763672828674,-0.250023633241653,2.46219682693481,29.640588760376,7.70914125442505,1.35810506343842,-0.0114829326048493,28.5760021209717,45.2480430603027,0.905696094036102,-0.0509561449289322,4.41145849227905
-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%2C1H3,0.0681882053613663,0.0,0.5,5.48673915863037,13.0192022323608,0.0,4.7000994682312,0.81649661064148,0.0,2.75293874740601,52.5999984741211,2.0,0.78461104631424,3.21019530296326,744.090026855469,0.0795264393091202,0.622854709625244,1.14801645278931,1.30554282665253,-0.285691052675247,1.3685896396637,39.6767501831055,8.58950614929199,0.679407715797424,-0.046412356197834,31.2985782623291,50.2506294250488,0.66884708404541,0.0102788805961609,5.49702548980713
-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,-0.128822922706604,0.0,0.5,0.25,8.89706134796143,0.0,3.87917613983154,0.666666686534882,1.0,1.28202176094055,,1.0,0.911290049552917,2.13063788414001,142.070007324219,0.0614824593067169,0.544802665710449,1.00232315063477,0.980071365833282,-0.255913019180298,0.772702872753143,39.8216552734375,5.18559551239014,0.340672612190247,-0.126059740781784,21.5159511566162,34.1896324157715,0.564293265342712,0.185315892100334,3.59183669090271
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,-0.0212198682129383,0.0,2.35033822059631,0.0,5.96715831756592,0.0,6.08364343643188,1.70639371871948,4.0,0.992387473583221,,1.0,0.865849673748016,1.4760023355484,268.059997558594,0.0584451928734779,0.63394683599472,0.61109459400177,0.649395048618317,-0.168417930603027,0.387654721736908,16.6468143463135,3.80622839927673,0.139851212501526,-0.218943372368813,14.3246440887451,21.4274806976318,0.335568726062775,0.0723711773753166,1.85950410366058
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.034843273460865,0.0,0.5,3.96540641784668,5.24221324920654,0.0,2.38110160827637,0.0,1.0,0.705118358135223,63.3199996948242,1.0,0.804683804512024,1.19119846820831,199.029998779297,0.0299263969063759,0.215010762214661,0.373803436756134,0.38775846362114,-0.104750737547874,0.355156183242798,11.9089260101318,3.40828394889832,0.104194834828377,0.0243179220706224,10.8303689956665,14.7710237503052,0.20114566385746,-0.0614637583494186,1.99111115932465
-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,-0.0350714512169361,0.0,1.44224953651428,6.14874696731567,12.8761119842529,0.0,4.13085174560547,0.0,0.0,2.93109703063965,71.5199966430664,4.0,0.817428529262543,3.48698663711548,1129.09997558594,0.161929473280907,0.4652219414711,1.214390873909,1.68843078613281,-0.204799607396126,1.75879836082458,32.6839714050293,8.13148307800293,1.10155487060547,0.0224138014018536,29.7901458740234,44.4582748413086,0.792937934398651,0.0936954021453857,5.25
-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,-0.0290017742663622,0.0,0.5,0.0,8.64113235473633,0.0,6.53404712677002,0.666666686534882,1.0,1.38796746730804,,1.0,0.922160387039185,2.09870171546936,190.080001831055,0.0507496558129787,0.615800738334656,1.02563977241516,1.10239863395691,-0.265105962753296,0.595783889293671,34.9709358215332,5.36507940292358,0.308638602495193,-0.140970304608345,21.312183380127,33.5544319152832,0.508093118667603,0.109528243541718,3.22560000419617
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0180799681693316,,0.0,3.30192732810974,5.0206446647644,0.0,0.333333343267441,0.0,,0.577350258827209,26.0200004577637,,0.606096148490906,1.12198138237,140.020004272461,0.0475345477461815,0.0410009883344173,0.329329013824463,0.259733587503433,-0.0123502882197499,0.440440118312836,16.0727424621582,2.51999998092651,0.095069095492363,-0.00201437715440989,10.1179227828979,14.2358455657959,0.285207271575928,-0.0010634494246915,1.79999995231628
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.0,11.1418514251709,0.0,1.0,0.0,0.0,0.666666686534882,0.0,0.0,0.63480269908905,6.42857122421265,5.03999996185303,0.0,0.0143147800117731,16.2994041442871,0.0,-0.00477159349247813,0.0,448.554656982422,2.22222232818604,0.0,-0.00715739000588655,43.2636795043945,265.541015625,3.21428561210632,0.00477159349247813,3.0
-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,-0.0559870675206184,0.0,0.0,5.69588470458984,8.89595317840576,0.0,1.65096366405487,0.81649661064148,0.0,1.19065701961517,,1.0,0.851412236690521,2.53556561470032,690.030029296875,0.216861382126808,0.46637150645256,1.10687875747681,1.29663181304932,-0.228901341557503,0.912188827991486,17.3234062194824,4.47258996963501,0.44832056760788,-0.0797488838434219,17.6604595184326,22.7670211791992,0.613547742366791,0.128975421190262,2.24000000953674
-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,-0.0936982557177544,0.0,5.04098844528198,2.40685200691223,17.6565856933594,0.0,25.2554893493652,0.0,5.0,3.92550897598267,181.619995117188,3.0,0.835121393203735,7.00558853149414,2372.10009765625,0.267828583717346,0.846275269985199,4.17410087585449,6.37066555023193,-0.1579450070858,4.17581415176392,38.9157295227051,8.29369831085205,2.8578634262085,-0.084120087325573,38.321475982666,64.6975860595703,1.87493407726288,-0.253435164690018,3.37035131454468
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,-0.0128082726150751,0.0,0.5,0.0,4.47081708908081,0.0,0.0,1.0,1.0,0.40824830532074,70.0,1.0,,0.803438544273376,114.040000915527,0.0,0.383322209119797,0.079056940972805,0.079056940972805,-0.331193804740906,0.0,13.9738206863403,3.20000004768372,0.0,0.191814437508583,12.6378469467163,9.23433876037598,0.111803397536278,-0.0394734553992748,5.33333349227905
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,-0.00612780265510082,0.0,0.0,3.58146524429321,9.11574077606201,0.0,0.0,0.0,0.0,0.402368932962418,45.6100006103516,1.0,0.658535718917847,2.30688452720642,768.030029296875,0.0,0.208221346139908,0.577858865261078,0.871702790260315,-0.177008062601089,1.05626559257507,19.2622108459473,7.63888883590698,0.499101728200912,0.14406281709671,15.1702184677124,19.2254848480225,0.223606795072556,-0.0693128257989883,5.32544374465942
-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,-0.0273882932960987,0.0,1.44224953651428,0.5,12.9179286956787,0.0,6.35979080200195,0.0,0.0,3.33808398246765,71.5199966430664,4.0,0.832382380962372,3.16128253936768,1015.09997558594,0.0383675172924995,0.463155657052994,1.78220582008362,2.66484522819519,-0.196247428655624,1.3601850271225,31.6839733123779,7.92000007629395,0.729861319065094,0.00787213258445263,27.7901458740234,45.7906455993652,1.06794381141663,0.0899641513824463,4.9886622428894
-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,0.0449863858520985,0.0,0.0,8.69190216064453,13.3656196594238,0.0,3.34162521362305,0.0,0.0,2.37293410301208,0.0,0.0,0.674894511699677,3.8926100730896,499.049987792969,0.095069095492363,0.181655734777451,2.37673115730286,3.64608716964722,-0.0869998782873154,1.95020616054535,57.5637664794922,6.18549346923828,1.02205514907837,-0.0154476864263415,29.7586860656738,65.800422668457,2.48497605323792,0.012772997841239,3.98615908622742
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.0714824572205544,0.0,0.94494080543518,3.96540641784668,9.42581939697266,0.0,3.14734530448914,0.0,0.0,1.97523474693298,,3.0,0.792617559432983,3.21429538726807,601.059997558594,0.0994400382041931,0.341001242399216,1.65964698791504,2.54656839370728,-0.259424895048141,1.39613258838654,25.1711368560791,4.34911251068115,0.823575437068939,0.276938706636429,27.1703758239746,36.074161529541,0.855325043201447,-0.261385858058929,2.20415234565735
-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,-0.0530009195208549,0.0,0.0,13.4274263381958,15.8600549697876,0.0,5.31624794006348,0.534522473812103,0.0,2.38108277320862,35.5299987792969,1.0,0.636061012744904,4.76929140090942,2266.03002929688,0.598720610141754,0.394652277231216,2.22246408462524,2.40153884887695,-0.227085039019585,2.11736416816711,28.3234062194824,9.0,0.959482610225677,0.0654188469052315,29.6604595184326,40.0991134643555,1.68096351623535,-0.0492792539298534,5.51770114898682
-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%29,0.218632310628891,0.0,0.0,3.96540641784668,7.6894268989563,1.5,2.67269611358643,0.5,1.0,0.826132595539093,,0.0,0.892311334609985,1.9336199760437,494.049987792969,0.0905647873878479,0.402431428432465,0.483388423919678,0.637202382087708,-0.397355079650879,0.795491576194763,16.6289024353027,4.67999982833862,0.39181986451149,0.360863924026489,16.99338722229,23.626106262207,0.249712124466896,-0.295625060796738,2.53439998626709
-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%29,0.61362761259079,0.0,0.94494080543518,3.96540641784668,13.5314903259277,3.63872194290161,4.09288930892944,0.412740916013718,1.0,2.38962864875793,,2.0,0.603503525257111,3.91054916381836,1094.10998535156,0.0942388847470284,0.707091867923737,1.56691825389862,2.12365484237671,-0.598640203475952,1.45293772220612,41.7383232116699,8.39273357391357,0.72405070066452,0.618896842002869,37.339729309082,50.3307647705078,0.887907803058624,-0.718420326709747,5.5
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,-0.00793563667684793,0.0,0.16666667163372,5.03405094146729,7.48732471466064,0.0,1.31037068367004,0.577350258827209,1.0,0.6910440325737,46.5299987792969,1.0,0.560598909854889,1.54028749465942,469.029998779297,0.0263114888221025,0.326969474554062,0.327908039093018,0.329024136066437,-0.202349692583084,0.562857329845428,15.3234071731567,5.671875,0.239338234066963,0.0776524692773819,14.3283681869507,18.434928894043,0.199535593390465,-0.00718582887202501,3.70370364189148
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,4.27964496612549,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.616935908794403,0.0,4.03999996185303,0.0,0.222923904657364,0.0,0.0,-0.173871904611588,0.0,29.6403045654297,1.0,0.0,0.0624099485576153,10.4369974136353,40.1453018188477,1.4578629732132,0.0,
-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,-0.103376008570194,0.0,0.0,3.53277564048767,8.7849349975586,0.0,1.19055080413818,0.0,1.0,2.283522605896,35.8300018310547,0.0,0.76752495765686,1.80258059501648,489.059997558594,0.0263114888221025,0.468754917383194,0.73736035823822,0.559092283248901,-0.378765612840652,0.630167424678802,22.0005779266357,5.55765581130981,0.270296722650528,0.24727563560009,18.9083728790283,31.0507774353027,0.560337424278259,-0.0835680961608887,4.42361116409302
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,-0.00190092669799924,1.0,0.0,2.89720273017883,10.4726762771606,0.0,0.0,0.5,0.0,0.926776707172394,86.7099990844727,1.0,0.661527037620544,5.16705656051636,805.049987792969,0.0,0.286580353975296,1.8405876159668,2.75828766822815,-0.242748066782951,2.96262621879578,32.4548568725586,7.40816307067871,1.43813097476959,0.2088283598423,32.3120613098145,39.5359992980957,1.09599328041077,-0.118126168847084,6.12244892120361
-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,0.0108337011188269,0.0,0.0,4.87876176834106,9.32060432434082,0.0,5.67623996734619,0.0,0.0,1.94868838787079,,0.0,0.868324398994446,3.23851728439331,594.059997558594,0.162817075848579,0.61980938911438,1.15677285194397,1.69709599018097,-0.47565495967865,1.42742276191711,23.2730026245117,4.83555555343628,0.812174081802368,0.274719446897507,22.9904937744141,38.5317687988281,0.55030745267868,-0.10408503562212,2.40000009536743
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.11801590025425,1.0,0.25,0.0,7.10682487487793,0.0,0.0,0.70710676908493,1.0,1.33502495288849,94.0,1.0,0.678141891956329,2.13226652145386,271.059997558594,0.0,0.417277187108994,1.01645171642303,1.08075726032257,-0.369916975498199,0.354670852422714,24.4615612030029,4.0,0.0,0.349547892808914,24.2630100250244,26.8959255218506,0.587174296379089,-0.282145082950592,3.70247936248779
-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,-0.3865966796875,0.0,1.62865054607391,4.52188587188721,12.2593088150024,0.0,6.48384094238281,0.730296730995178,1.0,3.05568814277649,80.6699981689453,3.0,0.83555680513382,3.17750811576843,472.100006103516,0.0817336365580559,0.671149611473083,1.24337410926819,1.37565720081329,-0.316678464412689,1.30798602104187,40.4512176513672,8.13148307800293,0.613401293754578,0.0776693597435951,31.2985782623291,51.6930084228516,0.727733850479126,0.0330509319901466,5.25
-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%29,0.00060497474623844,,0.0,8.73702907562256,8.3441276550293,0.0,3.14734530448914,0.5,1.0,0.75809121131897,41.8199996948242,0.0,0.699252307415009,2.14216327667236,519.030029296875,0.0675251036882401,0.27905410528183,0.570337891578674,0.765579283237457,-0.258491635322571,0.969816863536835,16.9089260101318,5.36507940292358,0.464180260896683,0.199997544288635,17.3286457061768,23.5455856323242,0.255252510309219,-0.0879223123192787,2.76543211936951
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-1.23409672596608e-05,,0.0,6.08364343643188,4.5206446647644,0.0,0.0,0.0,,0.288675129413605,0.0,,0.436286270618439,0.985086858272552,102.01000213623,0.0363696478307247,0.0253398139029741,0.218217894434929,0.188982233405113,-0.00822960771620274,0.31843826174736,14.7127532958984,2.34375,0.0727392956614494,-0.0041178073734045,8.95173740386963,11.9034748077393,0.188982233405113,-0.000310150673612952,1.5
-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,-0.000274349440587685,0.0,0.409913837909698,13.497633934021,17.6223011016846,0.0,7.27739477157593,0.0,2.0,2.95213150978088,57.5299987792969,1.0,0.866847097873688,10.211859703064,4198.02978515625,0.94347369670868,0.267301738262177,6.48212814331055,11.4271841049194,-0.116824418306351,7.03657674789429,29.3234062194824,7.35626983642578,5.27171230316162,-0.0112868472933769,30.9962768554688,49.1028366088867,2.44885730743408,-0.00525162275880575,3.33615493774414
-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,-0.152998298406601,0.0,0.0,12.3567848205566,15.9787864685059,0.0,3.24218940734863,0.908560276031494,0.0,1.50066709518433,,1.0,0.855323314666748,4.47845315933228,1899.07995605469,0.145061954855919,0.705131709575653,1.32937717437744,1.67420542240143,-0.448169529438019,1.93850481510162,38.8905944824219,10.6837606430054,1.08461558818817,0.0666452944278717,34.6886711120605,48.3285636901855,0.675431251525879,0.138980746269226,5.75778532028198
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.352173954248428,1.0,0.333333343267441,0.0,8.82214546203613,0.0,0.0,1.63299322128296,1.0,2.31294894218445,65.5699996948242,1.0,0.530198156833649,2.31156826019287,229.080001831055,0.0,0.704494714736938,2.17930173873901,2.579829454422,-0.361801147460938,0.538121998310089,43.8865509033203,3.80622839927673,0.0,0.00805314723402262,26.7360820770264,56.8170166015625,2.16845107078552,-0.225631818175316,2.77777767181396
-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%29,0.440394252538681,0.0,0.16666667163372,5.97891187667847,12.1523876190186,0.94494080543518,4.17979383468628,0.577350258827209,2.0,1.10490465164185,,0.0,0.782184898853302,3.08841872215271,1344.06994628906,0.12275443226099,0.563475012779236,0.781716525554657,1.13643515110016,-0.564393401145935,1.29169356822968,24.7633590698242,8.58501815795898,0.744679570198059,0.566846787929535,24.8240356445312,34.2592124938965,0.34454944729805,-0.520853102207184,4.48753452301025
-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,-0.0129569862037897,0.0,1.44224953651428,4.84461307525635,12.7255487442017,0.0,3.53277564048767,0.0,0.0,2.72697305679321,71.5199966430664,4.0,0.818180620670319,3.12361669540405,790.109985351562,0.0383675172924995,0.516446053981781,1.13761103153229,1.60648703575134,-0.220529720187187,1.5752956867218,39.3967247009277,8.90909099578857,0.927684962749481,-0.0224957801401615,29.7418823242188,45.4100112915039,0.588813781738281,0.163731664419174,5.5
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0014538960531354,0.0,0.0,0.333333343267441,6.73205089569092,0.0,3.30192732810974,0.0,0.0,0.942809045314789,26.0200004577637,0.0,0.509430050849915,1.88237142562866,439.010009765625,0.0745281279087067,0.0189050417393446,1.01162731647491,0.882540822029114,-0.00777870789170265,0.630813658237457,10.3599882125854,2.93877553939819,0.205973982810974,-0.00169519090559334,10.1661853790283,14.3323707580566,0.516346037387848,0.000671955232974142,1.75
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,3.52371573448181,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.603134989738464,0.0,4.03999996185303,0.0,0.274052321910858,0.0,0.0,-0.213030725717545,0.0,23.4295959472656,1.0,0.0,0.0760045647621155,9.06704521179199,29.8908538818359,0.647939085960388,0.0,
-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,0.157623410224915,0.0,0.0,14.0052347183228,12.960280418396,0.5,3.5395290851593,0.0,1.0,1.52712869644165,,0.0,0.672070026397705,4.08555698394775,834.049987792969,0.100394360721111,0.293274015188217,1.76092565059662,2.47250819206238,-0.160541728138924,1.93493592739105,38.9199523925781,7.2664361000061,1.02913534641266,0.104362353682518,28.9003086090088,43.4955825805664,0.821686208248138,-0.178412735462189,3.44047069549561
-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%2C1-2H3,0.0121469367295504,0.0,0.0,5.51854038238525,10.1212186813354,0.0,1.31037068367004,0.333333343267441,0.0,1.78617906570435,,1.0,0.647404074668884,3.02722191810608,721.039978027344,0.176137447357178,0.305003017187119,1.69994032382965,1.79290997982025,-0.0886966586112976,1.13378620147705,25.6216793060303,4.7039999961853,0.570277631282806,-0.0664209350943565,20.5017585754395,31.2838649749756,1.33302557468414,-0.0134287076070905,2.6514048576355
-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%29,0.286051571369171,0.0,0.94494080543518,6.56171941757202,14.6900577545166,0.0,13.5745048522949,0.0,1.0,2.31368446350098,,2.0,0.806601583957672,6.15674209594727,2054.07006835938,0.755220532417297,0.658609807491302,2.77030611038208,3.90453624725342,-0.23750464618206,3.37702131271362,30.9054145812988,6.51878690719604,2.20120310783386,-0.124323338270187,33.0737266540527,49.426815032959,1.22196161746979,-0.154291987419128,2.9512140750885
-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%2C1-2H3,0.00127324962522835,0.0,0.0,14.4383573532104,11.3226308822632,0.0,2.94168281555176,0.0,0.0,0.990399062633514,,0.0,0.861065924167633,3.7508020401001,1179.02001953125,0.181379377841949,0.121351160109043,1.39080572128296,1.92098355293274,-0.0363325290381908,1.72290027141571,19.7199764251709,6.18549346923828,0.924260079860687,-0.0586581453680992,22.0247287750244,30.3294811248779,0.534113764762878,0.0335275791585445,2.88000011444092
-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,-0.219823092222214,0.0,1.43247032165527,1.96925938129425,8.22705173492432,0.0,5.08567523956299,0.961124539375305,3.0,1.06622350215912,86.9899978637695,1.0,0.807293593883514,1.74266445636749,519.049987792969,0.0383675172924995,0.463748753070831,0.530334234237671,0.55855268239975,-0.204763993620872,0.605089843273163,18.8723449707031,5.91499996185303,0.284876465797424,0.0160555709153414,16.9925518035889,23.7632961273193,0.310001134872437,0.0289557874202728,3.5
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.012201658450067,1.0,0.5,3.30192732810974,10.3642416000366,0.0,0.333333343267441,0.825481832027435,0.0,1.63090085983276,103.730003356934,2.0,0.906171441078186,4.15885210037231,436.079986572266,0.0237628296017647,0.471293717622757,1.95733618736267,1.89544641971588,-0.375673890113831,1.06243455410004,32.0105018615723,6.07438039779663,0.536446928977966,0.346277505159378,31.4600963592529,39.1643333435059,1.09271574020386,-0.249108284711838,4.07679986953735
-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,-0.0931133553385735,0.0,0.0,4.55375957489014,13.8894453048706,0.0,5.04042720794678,0.825481832027435,0.0,2.7923846244812,,1.0,0.903247237205505,3.28975582122803,921.090026855469,0.0607335232198238,0.934381783008575,1.1477210521698,1.19445610046387,-0.534161746501923,1.22076666355133,40.6767501831055,9.27392292022705,0.569334506988525,0.020424934104085,32.3541069030762,51.8040962219238,0.728827059268951,0.105499461293221,6.28231477737427
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,-0.00243185204453766,0.0,0.142857149243355,0.0,12.1685667037964,0.0,14.2036352157593,1.06904494762421,0.0,1.46342706680298,52.5999984741211,2.0,0.887545466423035,3.74773645401001,270.079986572266,0.0864933356642723,0.691639840602875,2.17047929763794,3.04640102386475,-0.367120206356049,1.4594361782074,51.9488906860352,6.43787002563477,0.593032777309418,0.249956741929054,27.7995014190674,44.4912033081055,0.775280058383942,-0.36782830953598,2.96296286582947
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0194758679717779,0.0,0.16666667163372,4.25141477584839,6.06563568115234,0.0,1.31037068367004,0.0,2.0,0.6910440325737,66.4800033569336,0.0,0.902299582958221,1.50112199783325,374.029998779297,0.0284601077437401,0.177816107869148,0.466365814208984,0.444766581058502,-0.0483549349009991,0.497930467128754,12.9089260101318,4.13265323638916,0.210006877779961,-0.0663744285702705,11.8303689956665,15.494553565979,0.262047737836838,0.0383387245237827,2.5
-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,-0.00727491872385144,0.0,0.0,15.2205934524536,9.50421237945557,0.0,2.70160007476807,0.0,0.0,0.673540234565735,,0.0,0.593897759914398,2.63228487968445,817.02001953125,0.067183643579483,0.332214176654816,0.569417059421539,0.771231472492218,-0.145065814256668,1.16826987266541,18.5489387512207,5.76000022888184,0.582435548305511,-0.0858616009354591,20.3283672332764,23.3283672332764,0.332278817892075,0.0801350101828575,3.26326751708984
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,-0.0208770800381899,0.0,0.5,1.65096366405487,6.07311105728149,0.0,1.65096366405487,0.0,0.0,0.971404492855072,60.1599998474121,2.0,0.546959459781647,1.47363948822021,251.039993286133,0.0487034358084202,0.0742227435112,0.607304692268372,0.487679213285446,-0.00237060966901481,0.479971617460251,13.2689142227173,3.59999990463257,0.19537553191185,-0.00794222764670849,12.439302444458,17.1033935546875,0.33947429060936,-0.027372021228075,2.21453285217285
-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%2C1-2H3,0.293337136507034,1.0,0.0,3.45315456390381,14.8586015701294,0.0,2.80396580696106,0.721124768257141,0.0,1.88998627662659,,1.0,0.803568422794342,8.13221454620361,949.090026855469,0.125403538346291,0.636767864227295,4.10390710830688,5.87103366851807,-0.528520226478577,3.69557547569275,50.0765380859375,7.51300716400146,2.51648759841919,0.441799938678741,44.4209365844727,62.4234161376953,2.61967253684998,-0.365675359964371,4.26035499572754
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,-0.00159477663692087,0.0,0.16666667163372,3.30192732810974,6.07311105728149,0.0,1.31037068367004,0.577350258827209,1.0,0.6910440325737,46.5299987792969,1.0,0.910967469215393,1.28840231895447,251.029998779297,0.0263114888221025,0.335326611995697,0.340111911296844,0.332247048616409,-0.215966641902924,0.431162893772125,13.3234071731567,4.13265323638916,0.156356409192085,0.0962759256362915,12.3283681869507,16.1028366088867,0.199535593390465,-0.022533169016242,2.5
-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%29,0.173102453351021,1.0,0.0,3.81983685493469,15.370587348938,0.0,3.41702961921692,0.825481832027435,0.0,2.28172492980957,98.6900024414062,1.0,0.650916397571564,5.10747289657593,1654.06994628906,0.0252291187644005,0.571277439594269,2.24464058876038,4.13768196105957,-0.418965280056,1.91632831096649,37.2360305786133,9.33333301544189,1.23023462295532,0.287029683589935,36.5895004272461,47.2756652832031,1.75362348556519,-0.253193527460098,6.97887992858887
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.33500662446022,0.0,0.0,0.0,11.1053504943848,0.5,4.61053943634033,0.5,0.0,1.66385459899902,,1.0,0.815820693969727,2.28188681602478,953.059997558594,0.0356932729482651,0.538541257381439,1.23545789718628,0.925720572471619,-0.533352255821228,0.74420577287674,19.9888896942139,6.25,0.418345719575882,0.569532632827759,19.6581287384033,28.3454780578613,0.811649680137634,-0.482667744159698,4.0
-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,-0.0558077432215214,0.0,1.18558597564697,28.676248550415,19.1037082672119,0.0,4.32963848114014,2.21305155754089,3.0,1.08861255645752,,1.0,0.935328483581543,5.9690318107605,4906.06005859375,0.0768247172236443,0.743053436279297,0.792209148406982,0.89466255903244,-0.245461076498032,2.46282744407654,34.6468124389648,18.5599994659424,1.52827513217926,-0.271552234888077,32.6567344665527,39.7595710754395,0.434377789497375,0.193350970745087,13.9171600341797
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,-0.0146015724167228,0.0,0.5,0.0,5.73548746109009,0.0,0.5,0.0,0.0,0.897568464279175,63.6399993896484,2.0,0.815289437770844,1.38297247886658,234.050003051758,0.0652283281087875,0.240893259644508,0.681834280490875,0.65086829662323,-0.136895745992661,0.252809941768646,12.6289024353027,2.93877553939819,0.0864295363426208,-0.0305178519338369,12.1040439605713,16.9895553588867,0.306806236505508,0.0779091194272041,1.55017304420471
-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%29,0.000318187871016562,0.0,0.25,0.0,10.2831439971924,0.0,4.94145393371582,0.0,1.0,1.20311808586121,52.5699996948242,1.0,0.786262989044189,3.85517859458923,779.049987792969,0.0946034938097,0.38096958398819,2.21879625320435,2.41852307319641,-0.254723221063614,1.31177186965942,59.5270042419434,4.67999982833862,0.671682357788086,0.146929457783699,21.1477851867676,34.4887542724609,0.86154294013977,-0.106204174458981,2.34319519996643
-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,-0.242783635854721,0.0,0.0,12.5511426925659,22.5333557128906,0.0,8.14021778106689,0.534522473812103,0.0,3.61310958862305,59.3199996948242,1.0,0.820843458175659,9.6961727142334,1731.07995605469,2.62538146972656,0.624286234378815,13.1485500335693,14.1789312362671,-0.28435018658638,4.03642845153809,205.715759277344,9.86805534362793,1.77733945846558,-0.0436582155525684,56.4373474121094,206.635040283203,8.88493728637695,0.150785148143768,5.88000011444092
-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%29,0.237328395247459,0.0,0.5,5.35114765167236,9.59261512756348,0.721124768257141,0.793700516223907,0.0,0.0,1.23438096046448,,2.0,0.635951399803162,2.50796556472778,512.080017089844,0.0861476957798004,0.336277455091476,0.730402410030365,0.86939126253128,-0.253738969564438,1.06995296478271,28.0616321563721,6.25,0.524088442325592,0.141891732811928,22.748140335083,32.3524856567383,0.463307350873947,-0.153930246829987,4.0
-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,0.098790593445301,0.0,0.0,0.0,17.550178527832,0.0,0.0,0.0,0.0,4.779700756073,0.0,0.0,0.686536431312561,15.9948968887329,256.109985351562,12.4850835800171,0.537679433822632,21.6349868774414,46.4662895202637,0.0640422403812408,13.1021499633789,105.840286254883,2.22222232818604,10.4271688461304,-0.113140396773815,46.4691123962402,125.025894165039,5.49936676025391,-0.516125321388245,0.473372787237167
-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%2C1-2H3,0.213353931903839,1.0,0.0,7.14792346954346,13.3237657546997,0.5,0.333333343267441,0.0,0.0,1.46423423290253,,0.0,0.807441234588623,5.09321546554565,1301.07995605469,0.0750136449933052,0.564009070396423,1.77220225334167,2.76216554641724,-0.52638852596283,1.76038193702698,35.1815376281738,7.85204076766968,1.07954955101013,0.47345107793808,36.3778915405273,46.0511436462402,1.1253889799118,-0.378824293613434,4.76470565795898
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0194336883723736,0.0,0.0,0.25,9.4300012588501,0.0,9.1254653930664,0.0,0.0,1.04196584224701,47.5800018310547,0.0,0.576616287231445,3.1923041343689,14.0600004196167,0.0864933356642723,0.327585756778717,1.95765221118927,2.62753510475159,-0.0217668302357197,0.88941341638565,45.5709915161133,4.67999982833862,0.434356480836868,-0.0224696286022663,22.1393203735352,35.9462699890137,0.691946685314178,-0.168950691819191,2.02040815353394
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.00876501575112343,0.0,0.0,0.0,10.1817407608032,0.333333343267441,0.333333343267441,0.5,1.0,1.7990380525589,79.4800033569336,0.0,0.859492361545563,2.13768196105957,779.049987792969,0.0,0.290184408426285,1.29109275341034,1.64220476150513,-0.211660414934158,0.90626209974289,22.3966674804688,6.47750854492188,0.160761013627052,0.0710713490843773,18.0557765960693,21.3818340301514,1.36988174915314,0.0193056203424931,6.1875
-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%2C1H3,0.0127953626215458,0.0,0.0,14.3924131393433,13.078179359436,0.5,1.53261888027191,0.0,0.0,1.76291561126709,,0.0,,8.07918643951416,1059.06005859375,0.135954141616821,0.333167254924774,5.32858180999756,7.29906415939331,-0.172647923231125,4.09958267211914,30.5519638061523,7.2664361000061,2.79740881919861,0.00860782526433468,31.7079105377197,44.6260566711426,2.40846300125122,0.000497816887218505,3.92561984062195
-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,-0.0426623672246933,0.0,0.0,0.0,14.5876550674438,0.0,7.24288654327393,0.0,0.0,2.80291223526001,0.0,0.0,0.662005066871643,9.79196166992188,370.079986572266,2.47151970863342,0.342368513345718,10.2446041107178,17.654426574707,-0.0140093760564923,5.9508228302002,79.7020263671875,3.17896270751953,4.23353624343872,-0.11138341575861,35.613899230957,79.8440246582031,2.99182367324829,-0.0686454325914383,0.998959422111511
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-0.228164657950401,0.0,0.25,3.96540641784668,10.6995363235474,0.0,4.24264049530029,0.0,0.0,2.35380864143372,62.6800003051758,2.0,0.865123093128204,3.29388976097107,201.070007324219,0.171335071325302,0.436678647994995,1.9916273355484,2.9832911491394,-0.261816471815109,1.84061539173126,47.1749382019043,4.34911251068115,0.98825889825821,0.110318750143051,27.6350154876709,75.3890151977539,3.46349477767944,0.0260087978094816,2.48828125
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,-0.000287080794805661,0.0,0.0,6.08364343643188,4.44378232955933,0.0,0.0,0.0,0.0,0.288675129413605,17.0699996948242,1.0,0.316327929496765,1.4112309217453,247.009994506836,0.0360843911767006,0.119860500097275,0.144337564706802,0.153093114495277,-0.0240863692015409,0.632392168045044,7.77446889877319,2.34375,0.0721687823534012,-0.0319590643048286,7.33209180831909,8.66418361663818,0.102062076330185,-0.00359773938544095,1.5
-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,0.163497358560562,0.0,0.0,14.0052347183228,12.2043514251709,0.5,3.5395290851593,0.0,1.0,1.52712869644165,,0.0,0.682415127754211,3.83358073234558,834.049987792969,0.0793963372707367,0.331310391426086,1.61544716358185,2.35777282714844,-0.172481164336205,1.79920256137848,32.7092437744141,7.2664361000061,0.89597338438034,0.098351038992405,27.5303554534912,40.7556800842285,0.695698022842407,-0.173962950706482,3.44047069549561
-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,-0.139303356409073,0.0,0.0,8.35640335083008,14.9575386047363,0.0,3.51675915718079,0.200000002980232,0.0,1.42194581031799,,1.0,0.705152750015259,3.99408674240112,1258.07995605469,0.101916909217834,0.550151169300079,1.40104818344116,2.21787714958191,-0.374109864234924,1.4424055814743,48.767162322998,9.474609375,0.88371878862381,0.164148956537247,32.1809692382812,47.1983489990234,0.81125545501709,-0.0434444472193718,5.5
-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%2C1-2H3,0.445042312145233,0.0,0.0,12.8536071777344,16.233736038208,0.5,7.73351860046387,0.918299555778503,0.0,1.41611611843109,103.559997558594,1.0,0.687534928321838,3.87170839309692,1531.07995605469,0.0640665143728256,0.930115342140198,1.00851500034332,1.31220436096191,-0.572204411029816,1.62496542930603,34.9523086547852,12.8888893127441,0.768447875976562,0.297173351049423,35.8197555541992,47.7287712097168,0.481433391571045,-0.53482460975647,6.99768590927124
-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,-0.00077779171988368,0.0,0.0,4.30137777328491,13.9631786346436,0.5,3.87917613983154,0.0,1.0,2.52648544311523,,0.0,0.829162299633026,3.90527963638306,1429.06005859375,0.100718222558498,0.286580473184586,2.17145109176636,2.46755790710449,-0.148392304778099,1.54092633724213,38.2799415588379,7.05078125,0.964818298816681,-0.0119691276922822,27.4264812469482,42.0220375061035,2.02014660835266,0.024682080373168,4.48753452301025
-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,-0.100691109895706,0.0,0.5,0.0,8.28170585632324,0.0,8.09800910949707,0.0,1.0,1.28246867656708,,1.0,0.556543111801147,2.40994381904602,100.069999694824,0.0625963509082794,0.413994669914246,1.38045263290405,1.5317987203598,-0.145025447010994,0.694724321365356,38.4071731567383,4.02216053009033,0.287960469722748,-0.121415629982948,20.017951965332,33.4705390930176,0.58396053314209,0.113941840827465,2.08333325386047
-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,-0.199142158031464,0.0,0.25,3.96540641784668,11.1137495040894,0.0,4.24264049530029,0.0,0.0,2.35380864143372,62.6800003051758,2.0,0.860360383987427,4.03246784210205,385.070007324219,0.278502225875854,0.43500217795372,2.3341372013092,3.6075336933136,-0.228622242808342,2.48183035850525,47.1749382019043,4.34911251068115,1.46552443504333,0.0984530672430992,27.6350154876709,75.3890151977539,3.56898164749146,-0.0228299684822559,2.48828125
-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%2C1-6H3,0.015094724483788,0.0,0.100000001490116,4.71541213989258,15.0132293701172,0.0,8.03254318237305,0.0,2.0,2.60959553718567,40.4599990844727,0.0,0.706227779388428,4.74245452880859,2198.02001953125,0.073350615799427,0.110232055187225,3.18396806716919,3.48615097999573,-0.0408682525157928,1.95373404026031,24.5489387512207,7.48611116409302,1.36320388317108,-0.00921308621764183,24.6641845703125,37.328369140625,1.78978300094604,-0.00650922022759914,4.15879011154175
-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,-0.0288224350661039,0.0,1.85661208629608,11.7611560821533,18.5999393463135,0.965489387512207,14.1615562438965,0.686807036399841,2.0,2.54052472114563,155.050003051758,4.0,0.863641321659088,5.14262294769287,1876.11999511719,0.132100954651833,0.542315006256104,1.63616645336151,2.03839635848999,-0.156027793884277,2.27375292778015,43.2212219238281,13.3752069473267,1.21420633792877,-0.0739272758364677,43.8993301391602,62.2516403198242,0.811091959476471,-0.0905019268393517,7.15856647491455
-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%2C1H3,0.00793385040014982,0.0,0.0,9.83856391906738,13.136905670166,0.5,1.65096366405487,0.0,1.0,1.64893853664398,,0.0,0.823738873004913,4.1069598197937,1384.06005859375,0.086346834897995,0.297450453042984,1.6217337846756,2.57488942146301,-0.144292622804642,1.8343311548233,37.2799415588379,7.31985712051392,1.2023104429245,-0.0125471195206046,26.4264812469482,39.1879425048828,0.931535124778748,0.0031556102912873,4.25
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,0.00658525573089719,0.0,0.0,1.65096366405487,8.31315803527832,0.0,1.65096366405487,0.0,1.0,1.98176753520966,20.2299995422363,0.0,0.741685152053833,2.11644005775452,493.019989013672,0.0500636547803879,0.0887349471449852,1.60304808616638,1.46831023693085,-0.0199520103633404,0.84147435426712,20.4872226715088,3.3950617313385,0.353064090013504,-0.045547753572464,14.2838296890259,22.5676593780518,1.56154644489288,0.0203751716762781,2.49307489395142
-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,-0.327122509479523,,0.200000002980232,4.75757694244385,9.35660743713379,0.0,3.96540641784668,1.26491105556488,,0.743570029735565,52.5999984741211,,0.728590309619904,1.91775572299957,660.039978027344,0.0277777779847383,0.545748293399811,0.505391359329224,0.676681220531464,-0.363224506378174,0.739975929260254,19.0978755950928,7.34999990463257,0.347360581159592,0.191436752676964,17.9925518035889,23.5414905548096,0.227670907974243,-0.029384208843112,4.07679986953735
-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,-0.00785452965646982,0.0,0.5,0.908560276031494,9.02719783782959,0.0,3.87917613983154,0.666666686534882,1.0,1.28202176094055,46.5299987792969,1.0,0.782510221004486,2.34347581863403,179.059997558594,0.0793735086917877,0.462374329566956,1.16525530815125,1.13314759731293,-0.165841609239578,0.911625981330872,39.4616661071777,5.18559551239014,0.406637728214264,-0.205116018652916,21.1835803985596,33.1453514099121,0.614465534687042,0.18231463432312,3.59183669090271
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,-0.0363313965499401,0.0,0.0,1.0,6.25521373748779,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.66730785369873,1.46155202388763,319.019989013672,0.0,0.164992839097977,1.06066012382507,1.55622899532318,-0.106648869812489,0.0,15.0727415084839,2.34375,0.0,-0.0220172274857759,8.6164779663086,10.1179227828979,2.20710682868958,0.0825010687112808,6.0
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0386367365717888,0.0,0.5,3.53277564048767,7.78435516357422,0.0,2.40685200691223,0.666666686534882,1.0,1.0618349313736,46.5299987792969,1.0,0.735978245735168,1.6918066740036,328.040008544922,0.0428372696042061,0.38379779458046,0.550152063369751,0.541674971580505,-0.153553768992424,0.564120888710022,23.0361614227295,5.02422142028809,0.28332856297493,-0.150664940476418,16.2801055908203,23.6704959869385,0.427579373121262,0.123567394912243,3.70370364189148
-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,-0.165384143590927,,0.0,3.14734530448914,9.65008163452148,0.0,3.14734530448914,0.63245552778244,,1.96519804000854,51.0499992370605,,0.624947071075439,2.44751119613647,784.039978027344,0.190714806318283,0.422109037637711,1.08976674079895,1.63325119018555,-0.309886932373047,1.22671377658844,18.6833953857422,4.7039999961853,0.60541707277298,0.124199606478214,18.9928302764893,29.2060451507568,1.09919619560242,0.0409429334104061,2.83111119270325
-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%2C1-2H3,0.00293182791210711,0.0,0.0,13.9952611923218,10.7063150405884,0.0,4.24264049530029,0.0,0.0,0.970227897167206,20.3099994659424,1.0,0.681207716464996,2.95353531837463,990.02001953125,0.0370370373129845,0.207722350955009,1.02157700061798,1.30304384231567,-0.12873138487339,1.42042076587677,19.1344566345215,6.96320009231567,0.662008166313171,0.0487277060747147,19.8306484222412,26.0517425537109,0.540930271148682,-0.024456487968564,3.75
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.000889695598743856,0.0,0.0,7.73231601715088,6.24855852127075,0.0,0.5,0.0,0.0,0.61237245798111,26.0200004577637,0.0,0.765105187892914,1.40050220489502,439.010009765625,0.0226804614067078,0.0299612805247307,0.321975260972977,0.439826399087906,-0.00714539038017392,0.564235091209412,10.3599882125854,4.0,0.214650183916092,-0.0102679599076509,10.1661853790283,12.3323707580566,0.353553384542465,0.0014676081482321,3.11111116409302
-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%2C1-8H3,0.00548312906175852,0.0,0.0,19.1707859039307,21.8660202026367,0.0,3.01175236701965,0.5,0.0,2.74146008491516,26.2999992370605,1.0,0.676844000816345,5.81564903259277,4569.02001953125,0.158098042011261,0.286501944065094,2.71184825897217,3.53364133834839,-0.205071851611137,1.98293280601501,34.5489387512207,16.6316928863525,1.41013729572296,0.116259053349495,33.9962768554688,44.4386520385742,1.89205646514893,-0.0611844472587109,13.0375738143921
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0627093464136124,0.0,0.94494080543518,3.96540641784668,6.38743495941162,0.0,2.38110160827637,0.0,1.0,1.54011297225952,71.620002746582,2.0,0.659144639968872,2.35721158981323,192.050003051758,0.182958841323853,0.272041648626328,1.03281950950623,1.45228886604309,-0.165845021605492,0.994844377040863,20.8111476898193,2.75,0.430215120315552,0.149628207087517,22.3943252563477,28.7728691101074,0.542526960372925,-0.182315424084663,1.33136093616486
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.161904260516167,0.0,0.5,1.0,8.18619728088379,0.0,6.08364343643188,0.5,1.0,1.05193173885345,46.5299987792969,1.0,0.77512526512146,2.08938550949097,205.050003051758,0.0661673992872238,0.414149522781372,0.953509449958801,1.27276432514191,-0.179846987128258,0.856650769710541,30.7489147186279,4.48148155212402,0.244910433888435,0.0126771638169885,18.2318420410156,27.9097862243652,0.486501425504684,-0.167819365859032,2.26843094825745
-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,-0.0170368682593107,0.0,0.25,8.3165111541748,14.4681510925293,0.0,7.13593721389771,0.400000005960464,0.0,1.08251559734344,,2.0,0.747515738010406,5.69771766662598,2038.05004882812,0.170400381088257,0.385847330093384,1.58955371379852,2.61138033866882,-0.0798235014081001,3.5913724899292,30.8111476898193,9.33333301544189,1.98993325233459,-0.050405390560627,28.0554981231689,35.8306770324707,0.628559231758118,-0.134456500411034,4.99671268463135
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,-0.0779722630977631,0.0,0.200000002980232,1.0,3.94355487823486,1.0,0.333333343267441,0.0,2.0,0.577350258827209,,0.0,0.529770731925964,0.6363884806633,88.0400009155273,0.01490711979568,0.198094815015793,0.118306443095207,0.088967464864254,-0.0912953838706017,0.185819894075394,10.2689142227173,2.51999998092651,0.0298142395913601,-0.0210751444101334,9.35654258728027,12.4358568191528,0.115470051765442,0.0631899237632751,1.79999995231628
-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,-0.0330193378031254,0.0,0.0,3.24283146858215,10.4247560501099,0.0,3.30192732810974,0.0,0.0,1.94968259334564,,0.0,0.804174184799194,2.76106548309326,985.02001953125,0.108837112784386,0.221784844994545,1.29027354717255,2.10364699363708,-0.0921007469296455,1.34949052333832,17.1344566345215,4.7039999961853,0.802255868911743,-0.0378637462854385,17.9965553283691,26.8272018432617,1.18406677246094,0.0082508884370327,2.83111119270325
-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,-0.00165700307115912,0.0,0.0,3.92513632774353,11.2944574356079,0.333333343267441,3.92513632774353,0.0,0.0,2.36467933654785,,1.0,0.694987177848816,3.57219219207764,776.080017089844,0.0933028012514114,0.594916343688965,1.52401638031006,1.81097424030304,-0.272082686424255,1.37162125110626,34.0733184814453,6.40582704544067,0.754760503768921,-0.108447074890137,26.2200984954834,43.5361862182617,0.707448959350586,0.0903846770524979,3.62130188941956
-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,-0.000936301541514695,0.0,0.0,8.59684944152832,14.0835390090942,0.5,2.18224716186523,0.0,0.0,1.66026616096497,,0.0,0.714452743530273,4.4887170791626,1563.06994628906,0.173508182168007,0.54921168088913,1.63130581378937,2.62685322761536,-0.318835407495499,2.03283381462097,40.0544090270996,7.2664361000061,1.43963015079498,-0.0384028926491737,30.4227561950684,46.2907791137695,0.899398744106293,0.102309867739677,3.75308632850647
-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%2C1-2H3,0.0234984494745731,0.0,0.333333343267441,8.69190216064453,13.7276496887207,0.0,3.91424512863159,0.81649661064148,1.0,2.07462286949158,46.5299987792969,1.0,0.707413196563721,3.66609668731689,1059.05004882812,0.0907718539237976,0.423472315073013,1.61715066432953,1.91883623600006,-0.185796201229095,1.64509081840515,39.7489128112793,7.71349859237671,0.989488005638123,-0.103609539568424,28.2318420410156,43.906063079834,1.05220520496368,0.134018659591675,4.30839014053345
-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%2C1-3H3,0.0607315376400948,,0.0,6.41050004959106,11.9580812454224,0.0,3.30192732810974,0.25,,0.816229462623596,29.5400009155273,,0.773344218730927,3.13706588745117,1138.0400390625,0.0447789765894413,0.433464467525482,1.07702970504761,1.65428960323334,-0.272866606712341,1.4793416261673,27.6216793060303,8.22684288024902,0.801738023757935,0.0924912318587303,21.446569442749,26.8893165588379,0.403632521629333,-0.09268007427454,3.99583768844604
-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%2C1-2H3,0.173172414302826,0.0,0.25,1.79389321804047,11.4706544876099,0.0,3.78929138183594,0.0,0.0,2.44306230545044,,2.0,0.818414568901062,4.51534080505371,655.049987792969,0.951298296451569,0.344547629356384,3.17748928070068,3.86199474334717,-0.163417145609856,1.74781429767609,35.3344345092773,3.76470589637756,1.05126416683197,0.133929923176765,25.0662136077881,41.242805480957,1.73357236385345,-0.233697444200516,1.59933364391327
-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,0.0142642995342612,0.0,0.0,1.0,13.3240051269531,0.0,5.08567523956299,0.0,0.0,2.61046195030212,0.0,0.0,0.558619022369385,8.60579872131348,304.070007324219,2.18948459625244,0.302197933197021,9.21094512939453,16.0753898620605,-0.00938520021736622,4.82770586013794,70.9892730712891,2.93877553939819,3.05369520187378,-0.0841009095311165,32.6621627807617,73.9405517578125,2.70293641090393,-0.153267174959183,0.900890529155731
-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,-0.0368339642882347,0.0,0.5,1.65096366405487,8.84089851379395,0.0,3.87917613983154,0.666666686534882,1.0,1.26007962226868,46.5299987792969,1.0,0.953249633312225,2.07590556144714,302.049987792969,0.0643754005432129,0.414854943752289,0.849579513072968,0.92309421300888,-0.15866807103157,0.750403881072998,31.7489147186279,5.18559551239014,0.359954923391342,-0.177628308534622,19.2318420410156,29.5739707946777,0.582126975059509,0.185659170150757,3.59183669090271
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,-0.0573898293077946,0.0,0.0,0.0,5.68328142166138,1.0,0.333333343267441,0.0,0.0,0.81649661064148,149.360000610352,0.0,0.445820510387421,0.522910177707672,113.059997558594,0.0,0.127752795815468,0.167705103754997,0.0838525518774986,-0.081574983894825,0.211977556347847,21.6954574584961,3.9375,0.0,-0.00648657139390707,11.3642997741699,17.5062026977539,0.335410207509995,0.0625286996364594,7.19999980926514
-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%2C1-14H3,0.259362131357193,0.0,2.57018876075745,7.85652256011963,41.5266075134277,0.0,0.0,7.85780143737793,5.0,7.14507865905762,,3.0,,14.0400400161743,18210.1796875,0.257648050785065,2.41405749320984,7.03544282913208,10.2175445556641,-1.02771043777466,6.7848014831543,79.5259628295898,25.0956726074219,4.0680136680603,-0.511655390262604,78.1329498291016,120.710205078125,3.93277454376221,0.242509827017784,14.5880489349365
-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%2C1-2H3,0.10186567902565,0.0,0.142857149243355,4.98904466629028,10.6406850814819,0.0,2.40685200691223,1.06904494762421,0.0,0.804737865924835,,2.0,0.761473953723907,2.08288264274597,919.049987792969,0.0215165745466948,0.642045915126801,0.430390179157257,0.451420277357101,-0.395910680294037,0.748760044574738,21.4578647613525,8.99173545837402,0.382964849472046,0.0619498901069164,20.3249225616455,26.0400447845459,0.231216385960579,0.0142170591279864,5.68047332763672
-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%29,0.246673852205276,0.0,0.0,0.819827675819397,7.6180419921875,1.5,4.38093566894531,0.0,0.0,1.0157356262207,,0.0,0.836702227592468,1.93553447723389,547.059997558594,0.0930871739983559,0.36295560002327,0.62560361623764,0.734743475914001,-0.150970920920372,0.659703195095062,16.1599273681641,4.24489784240723,0.368951231241226,0.119083762168884,16.4956665039062,20.9632377624512,0.436728298664093,-0.367018163204193,2.53439998626709
-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,-0.143466517329216,0.0,0.16666667163372,13.6295986175537,33.7061424255371,0.0,34.8324012756348,1.70726346969604,0.0,3.81543040275574,,2.0,0.838832795619965,14.7712125778198,13732.099609375,0.919857561588287,1.50054204463959,6.30499792098999,10.1143884658813,-0.788875102996826,8.87255191802979,59.330207824707,18.5077667236328,6.41000366210938,-0.119252011179924,62.8120269775391,92.1873321533203,2.58977150917053,0.304907441139221,9.10374546051025
-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,-0.17551426589489,0.0,0.0,12.5511426925659,15.5228118896484,0.0,4.77054214477539,0.534522473812103,0.0,2.71531772613525,59.3199996948242,1.0,0.530386328697205,5.60309886932373,1951.0400390625,0.560620844364166,0.502260327339172,4.26772594451904,3.899409532547,-0.24014288187027,1.51287472248077,28.6833953857422,8.16326522827148,0.737823605537415,-0.0226655192673206,29.8266448974609,42.5973892211914,2.06621527671814,0.0870278626680374,4.37950420379639
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0678894370794296,0.0,0.0,2.94168281555176,6.44705104827881,0.0,2.38110160827637,0.0,0.0,0.607487261295319,23.7900009155273,0.0,0.664060056209564,1.7045065164566,79.0299987792969,0.0665826052427292,0.156838670372963,0.75816535949707,0.971701979637146,-0.0218074358999729,0.433317959308624,25.7854957580566,3.40828394889832,0.216540738940239,-0.0151198050007224,14.0696601867676,20.9731349945068,0.389826834201813,-0.108632676303387,1.75
-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%2C3H2,0.0828616917133331,0.0,0.0,1.88988161087036,13.4745693206787,0.0,7.38313722610474,0.0,0.0,2.68646693229675,0.0,0.0,0.616876184940338,9.41585636138916,535.059997558594,2.54049110412598,0.254131346940994,9.48432064056396,16.9049129486084,-0.00357348960824311,5.89081382751465,64.2765197753906,2.86127543449402,4.16053533554077,-0.103815689682961,32.7104225158691,74.0370788574219,2.75688409805298,-0.12751305103302,0.855424344539642
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.178751662373543,0.0,0.0,1.65096366405487,9.48421573638916,0.333333343267441,5.77347040176392,0.0,0.0,1.24401688575745,,1.0,0.883607804775238,4.03639268875122,319.049987792969,0.280443072319031,0.312437683343887,1.4838535785675,2.09020113945007,-0.164254426956177,2.00973010063171,28.7499504089355,3.78559994697571,1.21293890476227,-0.00729036005213857,24.6759738922119,44.8041610717773,0.875813603401184,-0.105811543762684,1.8512396812439
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.515992939472198,0.0,4.03000020980835,0.0,0.113729648292065,0.0,0.0,-0.084744393825531,0.0,98.2289352416992,1.33333337306976,0.0,0.0278795715421438,16.2570877075195,83.5319900512695,2.5250928401947,0.0,
-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%29,0.28693875670433,0.0,0.0,0.0,9.39012813568115,4.0612621307373,2.38110160827637,0.0,0.0,1.10517168045044,,0.0,0.866917252540588,1.68543088436127,718.059997558594,0.0365953594446182,0.360783010721207,0.485017627477646,0.697168111801147,-0.337742358446121,0.682373344898224,23.5126934051514,5.77777767181396,0.463609933853149,0.359437346458435,17.6135902404785,25.9030170440674,0.533665716648102,-0.39618182182312,4.3878116607666
-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%2C1-2H3,0.0553606562316418,0.0,0.0,8.69190216064453,13.9143295288086,0.0,3.34162521362305,0.0,0.0,2.20383214950562,18.4599990844727,0.0,0.67983466386795,3.88025116920471,949.049987792969,0.054755475372076,0.43133157491684,2.23351287841797,3.58294439315796,-0.241818204522133,1.80698800086975,45.687198638916,7.51300716400146,0.958912312984467,-0.00276222778484225,29.1835803985596,61.3218421936035,2.2430944442749,0.0342177674174309,4.48753452301025
-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%2C1H2,0.0778457894921303,0.0,0.0,0.0,13.8828172683716,0.0,12.9486093521118,0.0,0.0,2.89746475219727,12.5299997329712,0.0,0.68558406829834,10.0797109603882,619.070007324219,3.18710446357727,0.419459044933319,9.88798713684082,17.6573753356934,-0.074646882712841,6.72481441497803,66.0509872436523,2.68698358535767,5.05574607849121,-0.100369319319725,35.3746070861816,76.7012634277344,2.91401886940002,-0.0783612951636314,0.79778391122818
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,-0.0363313965499401,0.0,0.0,1.0,6.25521373748779,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.66730785369873,1.46155202388763,319.019989013672,0.0,0.164992839097977,1.06066012382507,1.55622899532318,-0.106648869812489,0.0,15.0727415084839,2.34375,0.0,-0.0220172274857759,8.6164779663086,10.1179227828979,2.20710682868958,0.0825010687112808,6.0
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,-0.00669821258634329,0.0,0.0,8.68816184997559,8.529953956604,0.0,0.0,0.0,0.0,0.402368932962418,,1.0,0.731394648551941,2.9258987903595,709.030029296875,0.0,0.208221346139908,0.577858865261078,0.825392305850983,-0.177005678415298,1.43685436248779,19.2622108459473,5.61224508285522,0.983522832393646,0.144118443131447,16.1702175140381,21.2254848480225,0.223606795072556,-0.0687424167990685,3.515625
-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%29,0.544021427631378,0.0,0.0,3.34538722038269,15.1410646438599,0.333333343267441,5.9316611289978,0.75,0.0,1.83119428157806,,1.0,0.778353750705719,5.20592308044434,2257.06005859375,0.113803200423717,0.602609217166901,2.90659403800964,3.50545406341553,-0.282973170280457,1.62491834163666,27.8178520202637,9.08734703063965,0.915609657764435,0.0534510537981987,28.0445728302002,39.2625007629395,1.21936345100403,-0.342015713453293,4.60117721557617
-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%2C1-3H3,0.00995975360274315,0.0,0.25,5.75488233566284,15.6354246139526,0.0,6.38240623474121,0.400000005960464,0.0,1.24198162555695,80.6999969482422,2.0,0.963180243968964,5.01460123062134,1895.06005859375,0.0730204954743385,0.419388145208359,1.61959934234619,2.58987092971802,-0.0960025191307068,2.14187836647034,39.5239028930664,11.5362663269043,1.45473980903625,-0.0349220894277096,30.0072345733643,38.4522018432617,0.999350070953369,-0.184261217713356,7.18367338180542
-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,-0.119259305298328,0.0,0.0,10.4750785827637,15.0770893096924,0.0,2.10257887840271,1.10520946979523,0.0,2.33649563789368,63.9700012207031,1.0,0.849436104297638,4.49201726913452,2049.05004882812,0.0932705029845238,0.485722661018372,1.88816690444946,2.16108584403992,-0.362083852291107,2.13424253463745,33.2256278991699,9.62975788116455,1.12639367580414,0.186341911554337,33.9975662231445,41.987621307373,1.65282416343689,-0.0424199961125851,6.68244552612305
-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%2C1-3H3,0.0664825364947319,1.0,0.0,2.67153358459473,14.8877849578857,0.0,7.13593721389771,0.759835660457611,0.0,2.05425262451172,,1.0,0.895379424095154,5.73694658279419,1059.07995605469,0.0788334086537361,0.690035998821259,2.48740100860596,3.54669260978699,-0.507993102073669,1.95054578781128,45.3632659912109,7.71349859237671,1.23035418987274,0.295601844787598,40.1349906921387,55.0638046264648,1.42041003704071,-0.150184988975525,4.30839014053345
-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,-0.0925586894154549,0.0,0.0,5.89623022079468,14.4482574462891,0.0,6.3105092048645,0.854574024677277,0.0,1.7057853937149,70.7900009155273,1.0,0.893957853317261,3.52623510360718,1336.06994628906,0.107756264507771,0.81884217262268,0.999328017234802,1.17059195041656,-0.504295825958252,1.45859563350677,36.9450874328613,9.27392292022705,0.694022119045258,0.0549070164561272,32.2729339599609,47.5447273254395,0.651771724224091,0.113902553915977,5.48960304260254
-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,-0.0619923993945122,0.0,0.0,10.9025850296021,13.0224313735962,0.0,4.25141477584839,0.0,0.0,1.31061720848083,,0.0,0.675817728042603,4.99063062667847,1384.03002929688,0.196149662137032,0.172241374850273,2.30971956253052,2.67976403236389,-0.105069108307362,2.78763628005981,26.847728729248,6.40582704544067,1.88708662986755,-0.0434490218758583,26.3366813659668,38.8424377441406,1.00248289108276,0.114865086972713,3.12244892120361
-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%2C1-5H3,0.14710733294487,0.0,0.0,10.734148979187,20.0422172546387,0.125,21.5527992248535,0.534522473812103,0.0,2.02921557426453,,1.0,0.785512566566467,6.05711126327515,3568.05004882812,0.174879387021065,0.49361190199852,2.23819994926453,3.29401206970215,-0.286703169345856,3.44843506813049,36.043384552002,11.8231449127197,2.15418767929077,0.0766535773873329,38.3251991271973,55.0962257385254,0.98686808347702,-0.0742662027478218,5.55555534362793
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0252142790704966,1.0,0.0,1.65096366405487,12.2479257583618,0.0,1.65096366405487,0.0,0.0,1.53326976299286,94.8899993896484,0.0,0.916809499263763,5.3755087852478,721.059997558594,0.0633399710059166,0.433395177125931,2.65207195281982,2.82376384735107,-0.390625298023224,1.41643667221069,36.2293281555176,6.07438039779663,0.955671787261963,0.355043709278107,33.5265502929688,40.7328796386719,1.30202662944794,-0.244541853666306,3.76923084259033
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,-0.0509975180029869,0.0,0.0,3.30192732810974,3.62589764595032,0.0,0.0,0.333333343267441,0.0,0.20412415266037,30.2099990844727,1.0,,0.659336924552917,79.0199966430664,0.00925925932824612,0.315179973840714,0.106345199048519,0.100116394460201,-0.123790875077248,0.084078885614872,8.54893779754639,2.34375,0.0185185186564922,-0.113162949681282,7.99627590179443,9.32836818695068,0.0680413842201233,0.13036136329174,1.1851851940155
-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,-0.169190511107445,0.0,0.0,0.0,13.7322540283203,0.0,10.3828754425049,0.0,0.0,2.81774926185608,,0.0,0.609761774539948,9.29954814910889,370.079986572266,2.98768639564514,0.476218432188034,9.6491298675537,17.0198230743408,-0.0604964196681976,5.76122808456421,72.7637405395508,2.72000002861023,3.93559432029724,-0.0944367721676826,35.3263473510742,76.604736328125,2.86007118225098,-0.0868241041898727,0.83044981956482
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,-0.0129277408123016,0.0,0.0,1.5,6.8998122215271,0.0,0.5,0.0,0.0,1.78445708751678,17.0699996948242,1.0,0.649446964263916,1.81756365299225,486.010009765625,0.122984565794468,0.124263778328896,1.14101088047028,2.11472511291504,-0.0354303121566772,0.580510377883911,10.7744693756104,2.55999994277954,0.415213376283646,-0.0288949124515057,10.3320922851562,15.6641836166382,1.49456429481506,0.0151210743933916,2.28571438789368
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,-0.0266120228916407,0.0,0.0,3.30192732810974,5.29499959945679,0.0,0.333333343267441,0.0,0.0,0.492799282073975,35.25,0.0,0.791590929031372,1.11580193042755,252.020004272461,0.027377737686038,0.165842816233635,0.257719904184341,0.228162154555321,-0.0894230082631111,0.368831038475037,10.1344566345215,3.23966932296753,0.133322894573212,0.00474289432168007,9.8303689956665,11.9965543746948,0.164266422390938,0.000949233944993466,2.0
-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%29,0.043993778526783,1.0,0.111111111938953,2.94168281555176,11.568244934082,0.0,0.0,0.942809045314789,1.0,1.215451836586,128.529998779297,1.0,0.66236400604248,4.6453914642334,849.080017089844,0.0,0.619730472564697,1.0506591796875,1.03830122947693,-0.526826977729797,2.16668128967285,37.3637847900391,9.0740737915039,1.51986491680145,0.434124976396561,34.5287055969238,38.7902221679688,0.527374505996704,-0.296094715595245,7.86419773101807
-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%29,0.018142132088542,0.0,1.77920365333557,0.0,29.5560646057129,0.0,9.47722816467285,0.0,2.0,5.20675182342529,135.220001220703,4.0,0.552463829517365,9.73105144500732,6959.10986328125,0.170461356639862,0.655428171157837,3.86987400054932,4.62934112548828,-0.405217409133911,4.62295722961426,67.9822845458984,18.5562133789062,2.68895220756531,0.0900684148073196,74.1736373901367,92.9803619384766,2.14458537101746,0.00338905141688883,11.2753019332886
-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,-0.0518928803503513,1.0,1.44224953651428,1.0,6.45099401473999,0.0,1.0,0.0,2.0,2.12969565391541,110.430000305176,2.0,0.824596881866455,1.44459998607635,374.059997558594,0.0,0.424832373857498,0.600189387798309,0.415953755378723,-0.145805135369301,0.470166146755219,20.1082782745361,4.13265323638916,0.153764322400093,-0.0699492841959,18.8585510253906,19.4526996612549,0.78572165966034,0.0819326117634773,6.40000009536743
-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,0.00487554026767612,0.0,0.0,0.0,13.8304109573364,0.0,15.1073951721191,0.0,0.0,3.24059462547302,,0.0,,11.8798761367798,682.070007324219,4.93665933609009,0.448498070240021,12.5450944900513,24.64528465271,-0.0744523406028748,9.60616397857666,66.0509872436523,2.16659736633301,8.11858654022217,-0.0909023880958557,36.3746070861816,83.6529998779297,3.49854326248169,-0.083433449268341,0.556454539299011
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,-0.0138701153919101,0.0,0.0,6.28816270828247,5.85852861404419,0.0,2.38110160827637,0.0,1.0,0.538451671600342,,0.0,0.845885992050171,1.6114194393158,251.020004272461,0.0585863515734673,0.139180034399033,0.427669137716293,0.560443699359894,-0.0531811341643333,0.688445866107941,12.1344566345215,3.1640625,0.288767278194427,-0.05316162109375,12.6644620895386,17.1627388000488,0.203784748911858,0.0537345707416534,1.451247215271
-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%2C1-5H3,0.001594407716766,0.0,0.0,9.3908166885376,17.5257148742676,0.0,3.14734530448914,0.63245552778244,0.0,2.35205149650574,,1.0,0.828975439071655,5.25954675674438,2831.06005859375,0.190714806318283,0.504750072956085,1.98592889308929,2.76845836639404,-0.359530836343765,2.75987672805786,35.1711349487305,10.518627166748,1.45630633831024,0.168061748147011,33.5521278381348,48.5775451660156,1.64336168766022,-0.08365797996521,6.84297513961792
-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,-0.283496201038361,0.0,0.0,14.9108333587646,14.9741163253784,0.0,3.30192732810974,0.0,0.0,0.666666686534882,46.1500015258789,0.0,0.830688774585724,3.85796165466309,2473.05004882812,0.0733043998479843,0.837394177913666,0.736499011516571,1.02304577827454,-0.519023835659027,1.64000129699707,27.8723449707031,12.3688888549805,0.97466778755188,-0.0902837142348289,28.3209190368652,34.0953903198242,0.321975260972977,0.398305952548981,7.42439746856689
-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%2C2-6H3,0.122402802109718,0.0,0.16666667163372,1.44224953651428,14.232816696167,0.0,9.35554885864258,0.70710676908493,0.0,2.4996120929718,43.3699989318848,2.0,0.69714480638504,4.78406667709351,1939.03002929688,0.700114965438843,0.401483088731766,2.7825973033905,3.17688488960266,-0.188872843980789,2.0194628238678,24.3234062194824,6.85714292526245,0.970782160758972,0.0511606745421886,24.3283672332764,34.7670211791992,1.81525766849518,-0.138853892683983,3.75308632850647
-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,-0.301689743995667,0.0,0.090909093618393,4.58965730667114,15.6244707107544,0.142857149243355,0.200000002980232,0.0,2.0,3.30108642578125,,0.0,0.753067851066589,4.21295833587646,834.119995117188,0.0577350258827209,0.807415962219238,3.22429609298706,4.90218544006348,-0.551313102245331,2.07146501541138,71.2654113769531,8.203125,0.90849369764328,-0.0600395575165749,36.0364608764648,93.1433334350586,4.0584545135498,0.464929014444351,5.86419773101807
-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,-0.14921361207962,1.0,0.5,7.54321908950806,16.746898651123,0.0,0.47247040271759,0.571428596973419,0.0,2.93808770179749,140.210006713867,2.0,0.83577811717987,8.74738883972168,1703.08996582031,0.0278125647455454,0.473808616399765,4.39034080505371,8.5475435256958,-0.322112530469894,4.06097221374512,50.4915390014648,9.474609375,2.92942762374878,0.221353486180305,51.0366020202637,64.7498016357422,3.12832951545715,-0.109405919909477,8.08080768585205
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.0,3.47489356994629,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.725713610649109,0.0,13.0200004577637,0.0,0.0571735762059689,0.0,0.0,-0.0317894145846367,0.0,19.4255065917969,1.33333337306976,0.0,0.00320262531749904,6.90347480773926,14.6162281036377,0.454568654298782,0.0,
-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%2918,0.196705862879753,0.0,0.0,0.0,18.6067218780518,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.588476479053497,17.2899150848389,214.119995117188,13.5892601013184,0.602841317653656,23.7589130401611,53.3493461608887,0.102716021239758,13.7587175369263,114.553039550781,2.33333325386047,10.7297611236572,-0.126361042261124,49.4208488464355,133.881103515625,5.75434112548828,-0.694082379341125,0.478709995746613
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,-0.00128925079479814,1.0,0.0,8.99300861358643,14.117600440979,0.0,0.0,0.0,0.0,0.926776707172394,102.779998779297,1.0,0.968055427074432,8.5757703781128,1577.05004882812,0.0,0.161327794194221,4.35928630828857,6.61626863479614,-0.123489819467068,5.49900245666504,41.8081436157227,11.1111106872559,4.75669145584106,0.112704828381538,41.0994491577148,53.7983322143555,2.46598482131958,-0.0732213258743286,9.67901229858398
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,-0.00594064220786095,0.0,0.0,0.333333343267441,4.30806064605713,0.0,0.0,0.5,0.0,0.288675129413605,26.2999992370605,1.0,0.741032481193542,0.453263133764267,154.020004272461,0.0,0.272876739501953,0.0680413842201233,0.0580769516527653,-0.183973640203476,0.0589255653321743,8.54893779754639,4.16666650772095,0.0,0.0750105679035187,6.99627590179443,7.77074480056763,0.0481125228106976,-0.0217447988688946,3.83999991416931
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,0.0,0.333333343267441,1.0,2.30864071846008,0.0,0.0,0.0,2.0,0.0,40.4599990844727,0.0,0.55115020275116,0.100000001490116,69.0199966430664,0.0,0.19018229842186,0.0,0.0,-0.0475455746054649,0.0,5.54893827438354,3.0,0.0,-0.0950911492109299,3.66418385505676,2.66418385505676,0.0,0.0475455746054649,4.0
-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,-0.178618982434273,0.0,0.650697648525238,5.08567523956299,13.122239112854,1.14471423625946,9.74804782867432,0.0,1.0,2.29106426239014,,2.0,0.787394285202026,4.36907386779785,1258.06005859375,0.170629993081093,0.537229537963867,2.66414952278137,2.55706739425659,-0.279238075017929,1.6502298116684,26.4033718109131,6.71883678436279,0.968025505542755,0.00550627941265702,26.99338722229,42.3460502624512,1.19766139984131,0.0419515334069729,3.2544379234314
-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%2C1-3H3,0.460870683193207,0.0,0.25,6.08364343643188,11.3483715057373,0.0,2.67269611358643,0.0,0.0,1.36779630184174,,2.0,0.90916758775711,3.77502131462097,1375.06005859375,0.0866507217288017,0.514278054237366,1.4089457988739,1.9582142829895,-0.511246204376221,1.87325382232666,20.9888896942139,5.96982145309448,0.83457738161087,0.637030243873596,21.4922218322754,31.3461742401123,0.725150883197784,-0.697890937328339,2.96296286582947
-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%2C1H3,0.0805032402276993,0.0,0.0,15.7085065841675,12.5803623199463,0.5,0.333333343267441,0.0,0.0,1.24692618846893,,0.0,0.533372223377228,4.01101112365723,1384.05004882812,0.0651501640677452,0.292600810527802,1.53884994983673,2.09057855606079,-0.134140655398369,1.83616948127747,29.1527061462402,7.85204076766968,1.13809013366699,-0.00453827995806932,24.308837890625,33.4543762207031,0.810895681381226,-0.0465527698397636,4.25
-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,-0.14877849817276,,0.0,3.96540641784668,9.09767532348633,0.0,2.52506470680237,0.63245552778244,,1.03025674819946,51.0499992370605,,0.747979700565338,1.60436177253723,690.039978027344,0.0226804614067078,0.423531085252762,0.426767140626907,0.534531712532043,-0.318206131458282,0.661624610424042,17.6833953857422,6.55401659011841,0.280906409025192,0.129867836833,16.9928302764893,22.8739528656006,0.394378215074539,0.0344964899122715,4.57142877578735
-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,-0.0547018684446812,0.0,0.333333343267441,7.31527996063232,10.9390554428101,0.0,6.9158091545105,0.81649661064148,1.0,1.59689211845398,46.5299987792969,1.0,0.810883283615112,3.69433355331421,682.039978027344,0.269987106323242,0.411497235298157,1.65993511676788,2.54178547859192,-0.200779139995575,2.05566787719727,29.0361614227295,5.080078125,1.22985076904297,-0.0584108382463455,24.2801055908203,38.3384017944336,0.749529123306274,0.111133985221386,2.0
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,0.0,0.5,0.0,3.19646215438843,0.0,0.0,0.0,1.0,0.40824830532074,37.2999992370605,1.0,0.514269709587097,0.342947721481323,29.0300006866455,0.0,0.270549327135086,0.0731925070285797,0.0,-0.091614805161953,0.0,14.2616920471191,2.25,0.0,-0.104217812418938,6.61592149734497,7.39039039611816,0.0645497217774391,0.0605579502880573,4.0
-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%29,0.233944743871689,0.0,0.25,1.85314404964447,12.8779001235962,0.5,13.0013074874878,0.0,2.0,2.08661222457886,65.1800003051758,0.0,0.813540577888489,3.30300855636597,409.100006103516,0.0928361415863037,0.625495433807373,1.34640765190125,1.65519380569458,-0.258042871952057,1.0916188955307,47.7025985717773,8.58950614929199,0.558327436447144,0.100383542478085,32.5595397949219,51.3122634887695,0.730771243572235,-0.339187115430832,4.80340242385864
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,-0.2605941593647,0.0,1.62865054607391,1.0,3.86562442779541,0.0,0.333333343267441,0.0,2.0,0.81649661064148,74.5999984741211,2.0,0.611787557601929,0.368487298488617,65.0400009155273,0.0,0.396464765071869,0.0608580633997917,0.0304290316998959,-0.204484328627586,0.0609845854341984,11.0978765487671,3.9375,0.0,0.0623617954552174,8.32836818695068,10.8773059844971,0.105409257113934,0.0431462079286575,7.19999980926514
-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%29,0.0640123710036278,0.0,0.25,7.36047554016113,21.3375396728516,0.0,16.0930500030518,0.0,1.0,2.45419096946716,73.120002746582,1.0,0.545230507850647,6.53256034851074,1246.07995605469,0.239813357591629,0.390258997678757,3.00793099403381,4.55041551589966,-0.127702385187149,3.13977861404419,268.971740722656,10.7448015213013,1.79381608963013,0.00400251802057028,56.198055267334,94.2851104736328,1.78852033615112,-0.118670113384724,5.88000011444092
-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,-0.0265794824808836,0.0,0.0,13.929573059082,15.0677423477173,0.5,3.19322633743286,0.333333343267441,1.0,2.37289905548096,,0.0,0.802428185939789,4.37214756011963,2316.05004882812,0.0730766803026199,0.39281564950943,2.03912138938904,2.18894863128662,-0.226131230592728,1.80444812774658,27.6289024353027,8.79224395751953,0.994552254676819,-0.0373818501830101,29.1871910095215,41.5986442565918,1.82741415500641,0.0991633385419846,5.25848817825317
-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%29,0.0328629799187183,0.0,4.14433002471924,14.1607027053833,22.1047954559326,2.06597971916199,17.2200527191162,0.0,5.0,4.69973373413086,235.630004882812,4.0,0.897014081478119,7.30266427993774,2634.14990234375,0.203464180231094,0.765377283096313,3.01424336433411,4.0197319984436,-0.25816535949707,3.46980285644531,62.6656799316406,13.7786178588867,1.96815633773804,-0.0866265818476677,67.0589599609375,85.9731903076172,1.59280776977539,-0.072742260992527,7.37240076065063
-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,-0.0651848763227463,0.0,1.62865054607391,1.0,6.84278678894043,0.0,8.71337413787842,1.0,2.0,1.22222220897675,,2.0,0.645912230014801,2.84357500076294,420.049987792969,0.390577763319016,0.562406480312347,1.16286623477936,1.84171080589294,-0.202841833233833,1.4118937253952,16.8723449707031,3.2925169467926,0.658945024013519,0.0747957304120064,15.9925518035889,25.2056732177734,0.490309447050095,-0.230471298098564,1.42687273025513
-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%2C1-2H3,0.123959191143513,0.0,0.0,9.50418376922607,12.9658279418945,0.125,6.93978643417358,0.333333343267441,1.0,1.44411730766296,,0.0,0.595234572887421,3.68491554260254,1654.0400390625,0.16661824285984,0.343532621860504,1.14926862716675,1.51838481426239,-0.121860705316067,1.87910950183868,24.268913269043,7.71349859237671,0.993622481822968,-0.151938214898109,25.6610164642334,35.8237571716309,0.755706489086151,0.0573077611625195,4.11033010482788
-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,-0.223575279116631,0.0,0.0,14.6162824630737,12.4366445541382,0.0,1.25397157669067,0.646330416202545,1.0,0.901047587394714,60.2799987792969,0.0,0.83484035730362,2.68315649032593,1302.05004882812,0.0357750318944454,0.571014583110809,0.409591197967529,0.508373141288757,-0.386050939559937,1.04990708827972,25.4578647613525,10.7142858505249,0.460962653160095,0.124246083199978,25.6570148468018,32.7043228149414,0.244948968291283,0.0232594627887011,7.421875
-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,-0.150588676333427,0.0,0.142857149243355,1.65096366405487,12.9813594818115,0.5,7.53310680389404,0.534522473812103,0.0,2.14877486228943,,2.0,0.82101422548294,4.02589321136475,1344.05004882812,0.157329797744751,0.53595107793808,2.62235641479492,2.48522448539734,-0.347445696592331,1.43291473388672,24.0433826446533,6.62993574142456,0.846795797348022,0.139837875962257,23.9931087493896,36.6813087463379,1.22873520851135,-0.0393577180802822,3.34710741043091
-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%29,0.588702917098999,0.0,0.94494080543518,6.63197565078735,15.445704460144,3.63872194290161,4.09288930892944,0.412740916013718,1.0,3.88125324249268,,2.0,0.850269377231598,4.36311006546021,1645.13000488281,0.0823836997151375,0.932417511940002,1.56826853752136,2.12781453132629,-0.762904047966003,1.8994026184082,43.5317001342773,10.3469390869141,1.02089488506317,0.658267617225647,42.1333465576172,60.6787757873535,1.00482678413391,-0.63554322719574,7.98676729202271
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,-0.00718636950477958,0.0,0.0,0.333333343267441,8.23898410797119,0.0,3.30192732810974,0.0,0.0,0.804737865924835,18.4599990844727,0.0,0.758906960487366,2.0169792175293,268.040008544922,0.0642559081315994,0.366532981395721,0.86472499370575,1.02980756759644,-0.174161747097969,0.825921177864075,28.9744453430176,4.296875,0.273515462875366,-0.0576232820749283,17.2318420410156,25.1353168487549,0.445177972316742,0.0239135846495628,2.25
-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,-0.0469579882919788,0.0,0.0,7.45430564880371,9.79407691955566,0.0,1.19055080413818,0.5,1.0,0.78147441148758,41.8199996948242,0.0,0.858007609844208,1.86692380905151,385.049987792969,0.043919637799263,0.396930009126663,0.370448738336563,0.448966205120087,-0.332251310348511,0.624105930328369,33.3344345092773,8.14404392242432,0.297938764095306,0.213571786880493,21.232120513916,27.4010753631592,0.304342657327652,-0.0671512931585312,6.36999988555908
-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%2C1H3,0.000437161012087017,0.0,0.0,8.05471801757812,11.8190212249756,0.200000002980232,4.13085174560547,0.0,0.0,1.03125095367432,,0.0,0.7348792552948,3.08568215370178,682.049987792969,0.0841508135199547,0.26328906416893,1.04687249660492,1.46475899219513,-0.076519750058651,1.3208122253418,35.9199523925781,7.69526624679565,0.793059766292572,-0.0471463613212109,25.2875881195068,34.9699668884277,0.621722519397736,-0.0450176931917667,4.5
-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,-0.0217030700296164,0.0,0.16666667163372,0.595275402069092,14.5595951080322,0.0,16.1332454681396,0.0,2.0,1.98477494716644,40.4599990844727,0.0,0.805894315242767,5.06316947937012,364.079986572266,0.164400517940521,0.291775077581406,2.87041640281677,3.54094767570496,-0.0473481863737106,2.09383940696716,68.8254623413086,6.62993574142456,1.20944762229919,-0.0542925596237183,34.3746070861816,57.7492179870605,1.22670710086823,-0.0322443544864655,3.34710741043091
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.926039040088654,0.0,2.00999999046326,0.0,0.118922658264637,0.0,0.0,-0.0594613291323185,0.0,2.35998797416687,0.0,0.0,0.0,1.16618525981903,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.125257968902588,1.0,0.0,1.47084140777588,11.6607990264893,0.0,0.0,0.0,0.0,0.926776707172394,110.959999084473,0.0,0.766610980033875,8.14529705047607,685.059997558594,0.0,0.324194967746735,3.29203581809998,5.67750644683838,-0.25776344537735,4.77620124816895,38.5826110839844,7.40816307067871,3.56829428672791,0.207857683300972,34.3139381408691,44.3260612487793,2.19089031219482,-0.19646829366684,6.12244892120361
-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,-0.0441547483205795,0.0,1.44224953651428,1.88988161087036,12.3845481872559,0.0,4.13085174560547,0.0,0.0,3.13522124290466,71.5199966430664,4.0,0.869960129261017,2.94912719726562,863.099975585938,0.0383675172924995,0.468742489814758,1.25900554656982,1.68115901947021,-0.213988929986954,1.43785881996155,31.6839733123779,8.39273357391357,0.70361715555191,0.039333138614893,27.7901458740234,44.4582748413086,0.838813781738281,0.091245673596859,5.5
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0149754844605923,1.0,0.0,0.0,5.28974771499634,0.0,0.0,0.5,0.0,1.20710682868958,87.4300003051758,1.0,0.630530416965485,1.75136542320251,154.050003051758,0.0,0.311242431402206,0.91981852054596,0.488938212394714,-0.270283311605453,0.0,20.6870937347412,2.34375,0.0,0.206535488367081,20.7647323608398,20.2653427124023,0.589073300361633,-0.106848865747452,2.66666674613953
-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%29,0.160171255469322,0.0,0.0,1.0,6.43877744674683,2.67269611358643,2.38110160827637,0.0,0.0,0.98559856414795,,0.0,0.8059783577919,1.30667591094971,397.059997558594,0.0710250064730644,0.274559199810028,0.277726292610168,0.365296095609665,-0.257948398590088,0.469137102365494,14.1599283218384,3.3950617313385,0.238987594842911,0.281851977109909,14.6618528366089,18.5722637176514,0.310001134872437,-0.290753066539764,2.49307489395142
-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%2C1-2H3,0.0954204350709915,,0.0,5.32517290115356,14.3969869613647,0.0,0.333333343267441,0.0,,1.41957592964172,110.959999084473,,0.681429505348206,9.15103435516357,850.070007324219,0.0655177310109138,0.341792225837708,3.89029359817505,6.37894535064697,-0.258440911769867,5.11293649673462,51.2953643798828,8.22684288024902,4.05038070678711,0.201358571648598,42.2656745910645,58.8993225097656,2.58399653434753,-0.194342568516731,6.14400005340576
-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,-0.08978271484375,0.0,0.200000002980232,4.19578075408936,11.6245155334473,0.0,12.7624530792236,0.0,0.0,1.26256453990936,,2.0,0.828878462314606,5.86903953552246,296.059997558594,0.346851021051407,0.486324965953827,2.72970271110535,3.99146032333374,-0.114097781479359,3.71890878677368,34.5244216918945,6.01171875,2.40251278877258,-0.0961565524339676,29.6756954193115,47.0190200805664,0.96083414554596,0.0597569458186626,2.49343585968018
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0.0,3.0,0.0,2.73203825950623,0.0,0.0,0.0,0.0,2.0,86.25,1.0,,0.0,4.05000019073486,0.0,1127.91345214844,0.0,0.0,-902.330749511719,0.0,46.0090942382812,1.0,0.0,338.374053955078,33.2377510070801,10.6468143463135,0.0,0.0,
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,-2.80631793430075e-05,,0.0,6.08364343643188,3.83396482467651,0.0,0.0,0.0,,0.288675129413605,20.2299995422363,,0.456960737705231,0.756193578243256,127.01000213623,0.0143443830311298,0.0549920089542866,0.086066298186779,0.0745356008410454,-0.0175801925361156,0.242140486836433,7.77446889877319,2.34375,0.0286887660622597,-0.00918847601860762,7.33209180831909,8.66418361663818,0.0745356008410454,-0.000699272553902119,1.5
-InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,0.0,0.0,2.91117453575134,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.642983555793762,0.0,2.01999998092651,0.0,0.11546678841114,0.0,0.0,-0.0575265251100063,0.0,46.6180801391602,2.0,0.0,-0.000206869022804312,7.81886053085327,7.75825214385986,0.0,0.0,0.0
-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,-0.616881966590881,0.0,1.19526600837708,5.83003234863281,15.9510536193848,0.0,7.40534687042236,2.51648926734924,0.0,3.24673223495483,95.9700012207031,4.0,0.557071089744568,3.79345273971558,1066.11999511719,0.0817336365580559,1.05155885219574,1.33146333694458,1.50493860244751,-0.558466255664825,1.51451098918915,48.0001564025879,11.7438020706177,0.757214725017548,0.0591758377850056,38.6269454956055,60.7958450317383,0.782682538032532,0.220341101288795,7.82840251922607
-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,-0.147970616817474,0.0,0.0,16.9528312683105,13.4619693756104,0.0,2.21892499923706,0.0,0.0,1.10517168045044,40.5800018310547,0.0,0.719386041164398,3.24703359603882,1473.0400390625,0.0459180399775505,0.483245104551315,0.594517946243286,0.725646257400513,-0.255950272083282,1.38088130950928,26.6833953857422,10.222222328186,0.580627024173737,-0.0325442887842655,28.3249225616455,37.2067565917969,0.423495441675186,0.085862934589386,6.68244552612305
-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,-0.318189740180969,0.0,0.200000002980232,16.0009994506836,13.1575727462769,0.0,4.32963848114014,1.26491105556488,0.0,0.947694182395935,52.5999984741211,2.0,0.907110452651978,3.31069374084473,1430.0400390625,0.050458237528801,0.550307333469391,0.689586639404297,0.850783288478851,-0.373200178146362,1.26641654968262,26.0978755950928,10.7799997329712,0.595686554908752,0.20719438791275,25.9925518035889,33.5414886474609,0.34552201628685,-0.0427294597029686,6.42804956436157
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-2.44767352342024e-06,,0.0,7.73231601715088,5.09385824203491,0.0,0.0,0.0,,0.20412415266037,0.0,,0.843566119670868,1.25107300281525,268.0,0.0226804614067078,0.00121357454918325,0.253933906555176,0.253933906555176,-0.000279268540907651,0.407100260257721,8.0,3.11111116409302,0.123928338289261,-0.000278649618849158,8.0,9.0,0.117851130664349,-4.63812102680095e-05,1.79999995231628
-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%2C1H3,0.107999637722969,0.0,0.92028933763504,12.6762380599976,13.6243925094604,0.0,6.89726161956787,0.970983564853668,3.0,1.61520767211914,,1.0,0.753469526767731,4.32777738571167,1994.05004882812,0.0437819585204124,0.460017919540405,1.04144847393036,1.39559316635132,-0.217294499278069,1.96998369693756,26.8723449707031,9.474609375,1.34899568557739,0.0593535155057907,25.9925518035889,36.0953903198242,0.64108020067215,-0.117039069533348,6.09418296813965
-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%2C1-5H3,0.112170286476612,0.0,0.0,6.14065170288086,13.9604425430298,0.25,3.27389073371887,0.0,0.0,1.67076325416565,27.9599990844727,0.0,0.687974810600281,3.46250462532043,1654.03002929688,0.117741622030735,0.221172869205475,1.28525996208191,1.47128522396088,-0.186606049537659,1.2901850938797,23.079963684082,8.74089527130127,0.725323855876923,0.165028631687164,24.1632976531982,32.3847160339355,0.900179088115692,-0.158543229103088,5.86419773101807
-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%2C1-2H3,0.130621001124382,0.0,0.111111111938953,1.57780849933624,15.3218173980713,0.0,10.0921936035156,0.471404522657394,0.0,2.25423812866211,,2.0,0.744076907634735,4.33819580078125,1199.10998535156,0.147609978914261,0.886712074279785,1.94238328933716,2.34762477874756,-0.559253811836243,1.86367797851562,49.3350105285645,9.46745586395264,0.98779582977295,0.29700893163681,35.3342971801758,55.9228210449219,1.00164437294006,-0.28104293346405,5.09342575073242
-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%2C1-5H3,0.0556135140359402,0.0,0.0,11.0891923904419,18.7400798797607,0.25,4.62200021743774,0.543690204620361,0.0,3.11484742164612,,1.0,0.975184500217438,4.82290697097778,3166.07006835938,0.204523503780365,0.625993251800537,1.81360375881195,2.34572005271912,-0.283996939659119,2.03958749771118,35.1778411865234,11.9234399795532,0.955175757408142,-0.0151806613430381,36.5707473754883,51.9783363342285,1.89100027084351,-0.102268852293491,8.06584358215332
-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%29,0.0475256852805614,0.0,0.595275402069092,0.333333343267441,11.3666276931763,0.25,4.32963848114014,0.0,1.0,3.42009282112122,87.1399993896484,2.0,0.691609859466553,2.9913158416748,709.090026855469,0.0614002831280231,0.669961452484131,1.5284651517868,1.51105725765228,-0.306460589170456,1.24403214454651,33.6772689819336,6.40582704544067,0.64859277009964,-0.213711097836494,31.4720516204834,51.273250579834,1.05971682071686,0.20729586482048,4.76470565795898
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,-4.53322791145183e-05,0.0,0.0,0.5,4.73167085647583,0.0,0.0,0.0,1.0,1.20710682868958,20.2299995422363,0.0,0.768234312534332,0.999393343925476,214.009994506836,0.0,0.0844352319836617,0.626202881336212,0.272406101226807,-0.0301410686224699,0.0,7.77446889877319,2.34375,0.0,-0.0126671520993114,6.33209180831909,8.99627590179443,0.525750935077667,0.000635935924947262,2.66666674613953
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0521466694772243,0.0,0.0,0.0,9.81225776672363,1.0,1.65096366405487,0.0,0.0,2.03544330596924,,1.0,0.584425568580627,2.98600840568542,842.059997558594,0.0505042672157288,0.268598765134811,1.90344846248627,2.20140957832336,-0.130628883838654,1.01926302909851,22.3421745300293,4.24489784240723,0.72777646780014,-0.0144954202696681,19.0563793182373,27.6357707977295,1.72354829311371,-0.0335677973926067,2.53439998626709
-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,0.230812728404999,0.0,2.4663667678833,2.60102272033691,11.0940160751343,0.0,15.1241436004639,1.41714465618134,5.0,1.96120929718018,127.449996948242,1.0,,3.44985365867615,834.070007324219,0.11434417963028,0.730861186981201,1.31305491924286,1.70420050621033,-0.126953318715096,1.62139940261841,27.4212837219238,6.48148155212402,0.926616668701172,-0.251307457685471,26.6567363739014,41.3134727478027,0.687337934970856,-0.146527543663979,3.16534781455994
-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,-0.147315219044685,0.0,2.07621812820435,0.5,8.12933444976807,0.0,5.45069169998169,0.0,1.0,1.63128232955933,112.360000610352,4.0,0.611343741416931,2.02767515182495,289.079986572266,0.0498838983476162,0.214048847556114,0.9360431432724,1.07178688049316,-0.0482692793011665,0.715298771858215,20.9523086547852,5.55765581130981,0.334464758634567,0.0228537023067474,19.0445117950439,27.5937900543213,0.46669140458107,0.0647455826401711,3.25
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,-0.0204157624393702,1.0,0.0,0.56462162733078,12.2131633758545,0.0,0.25,0.5,0.0,1.50412690639496,86.7099990844727,1.0,0.716332018375397,6.1216926574707,1159.05004882812,0.0,0.284359306097031,3.26287221908569,5.44970560073853,-0.241308927536011,3.25746941566467,34.4548568725586,7.30246925354004,2.11401557922363,0.20266580581665,34.3120613098145,46.8755722045898,2.09599328041077,-0.098823457956314,6.22222232818604
-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%29,0.0678284093737602,0.0,1.5,10.8801965713501,12.245964050293,1.0,5.63006162643433,0.0,2.0,2.38902163505554,107.699996948242,2.0,0.821185827255249,3.73855066299438,863.070007324219,0.103810988366604,0.330427646636963,1.33779466152191,1.52228581905365,-0.121894910931587,1.69425964355469,32.9456062316895,7.48611116409302,0.939475119113922,-0.0595823004841805,35.3634338378906,44.3205490112305,0.790209114551544,-0.00379008566960692,4.34567880630493
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,-0.135061085224152,1.0,0.0,0.0,9.70916080474854,0.0,0.0,0.400000005960464,1.0,1.215451836586,118.25,0.0,0.737047791481018,6.72856330871582,397.070007324219,0.0,0.478371769189835,4.25147008895874,3.88547134399414,-0.358653157949448,1.79480946063995,32.5893135070801,5.61224508285522,0.954594135284424,0.239044800400734,30.6388301849365,38.5858688354492,2.26160097122192,-0.154271006584167,4.59183692932129
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,0.0,1.0,4.20306777954102,0.5,0.0,0.0,0.0,0.288675129413605,63.189998626709,0.0,0.734724938869476,0.956023514270782,114.029998779297,0.0,0.155081227421761,0.212132036685944,0.224999994039536,-0.111370421946049,0.150000005960464,12.847728729248,1.63265311717987,0.0,0.0383092723786831,8.33452606201172,11.9192867279053,0.150000005960464,-0.00447946460917592,0.979591846466064
-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%29,0.06144829839468,0.0,0.0,9.56307411193848,8.37831497192383,0.5,0.825481832027435,0.0,0.0,0.901047587394714,97.7799987792969,0.0,0.800018429756165,1.8179452419281,690.049987792969,0.0226804614067078,0.183363944292068,0.330944657325745,0.378841519355774,-0.162602126598358,0.664107263088226,16.7999401092529,7.30246925354004,0.312156647443771,0.137566208839417,16.1632976531982,20.3261127471924,0.252519905567169,-0.115240670740604,6.22222232818604
-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%2C1-4H3,0.0354279801249504,0.0,0.142857149243355,16.182544708252,17.6871891021729,0.0,1.06664621829987,1.06904494762421,0.0,0.98559856414795,52.5999984741211,2.0,0.894692957401276,5.05840015411377,3839.0400390625,0.0,0.536209285259247,1.03025674819946,1.02661406993866,-0.334569275379181,1.89997231960297,29.0978755950928,18.3673477172852,1.04085147380829,0.124197535216808,26.9925518035889,31.5414905548096,0.526099443435669,-0.0349373295903206,15.7526750564575
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,-0.0322349928319454,0.0,0.5,0.0,9.93317699432373,0.0,9.1254653930664,0.0,0.0,1.4066948890686,34.1399993896484,2.0,0.488642752170563,3.62600493431091,14.0799999237061,0.0955731347203255,0.229722589254379,2.38675689697266,3.18857359886169,0.0272514652460814,1.01001107692719,54.4726943969727,4.24489784240723,0.458130538463593,-0.0752719342708588,25.0318050384521,42.2883987426758,0.801852881908417,-0.122439339756966,2.02040815353394
-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%29,0.231905117630959,0.0,0.0,9.22886180877686,12.2235727310181,1.5,4.70796251296997,0.5,1.0,1.23438096046448,,0.0,0.831657648086548,3.97399973869324,1024.06005859375,0.153978303074837,0.412265479564667,1.13754570484161,1.55003809928894,-0.400818735361099,2.03223919868469,29.7566547393799,7.51300716400146,1.24576437473297,0.360644429922104,28.3329582214355,41.305248260498,0.657960414886475,-0.303841650485992,4.26035499572754
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0345759019255638,0.0,0.0,3.5395290851593,11.7239799499512,0.0,1.5,0.0,0.0,2.89213728904724,,0.0,0.756635546684265,3.06044721603394,336.059997558594,0.358774691820145,0.352139979600906,1.85770428180695,3.40512537956238,-0.152213901281357,1.65385806560516,55.3382377624512,4.03292179107666,0.713439524173737,0.0288239698857069,27.4228706359863,61.4646072387695,2.92533493041992,-0.0950807183980942,3.02972650527954
-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,-0.0648840069770813,1.0,0.0,1.93097877502441,13.1371536254883,0.0,1.89484846591949,1.0,0.0,1.9415180683136,82.6699981689453,1.0,0.899921596050262,3.67634153366089,1339.06005859375,0.0633399710059166,0.444013297557831,1.48969662189484,2.05764985084534,-0.440693289041519,1.21840238571167,33.4615631103516,7.69526624679565,0.812628924846649,0.405420958995819,32.4831008911133,39.388542175293,0.891286194324493,-0.176020309329033,5.47919130325317
-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,-0.322464466094971,0.0,0.0,14.5121641159058,19.5999984741211,0.0,10.8246412277222,0.534522473812103,0.0,3.35943198204041,71.3499984741211,1.0,0.861746847629547,5.33173513412476,2291.09008789062,0.0918058082461357,0.858286559581757,1.99712836742401,2.18428802490234,-0.442383587360382,2.23324537277222,50.2622680664062,13.6930475234985,1.20035684108734,-0.0672165527939796,42.8561096191406,66.4170913696289,1.20931839942932,0.291839957237244,8.77198314666748
-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%2C1-4H3,0.134320378303528,,0.0,11.5209045410156,15.8266744613647,0.0,5.31624794006348,0.577350258827209,0.0,2.38108277320862,39.439998626709,,0.85044813156128,5.44218969345093,2649.03002929688,0.656903982162476,0.443552732467651,2.52641367912292,2.84829187393188,-0.235689505934715,2.50396299362183,27.3234062194824,8.34714031219482,1.29267776012421,0.0590870305895805,28.6604595184326,38.7670211791992,1.86685609817505,-0.121481396257877,5.04166650772095
-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%29,0.202382758259773,0.0,0.111111111938953,9.22886180877686,12.2741861343384,1.5,4.70796251296997,0.471404522657394,1.0,1.35191607475281,,1.0,0.930250704288483,3.94584107398987,1059.06994628906,0.133903786540031,0.479863971471786,1.26727521419525,1.64169728755951,-0.40420737862587,1.86054420471191,31.5311241149902,7.71349859237671,1.09915542602539,0.343611121177673,31.8893566131592,43.9694328308105,0.62724781036377,-0.302956193685532,4.11033010482788
-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%29,0.00142530095763505,0.0,0.125,4.25141477584839,8.45307636260986,0.0,2.00414514541626,0.0,1.0,1.01474142074585,49.6599998474121,1.0,0.901683270931244,1.84429216384888,394.040008544922,0.0263114888221025,0.319087892770767,0.527670443058014,0.615215361118317,-0.115065261721611,0.666793763637543,23.6216793060303,5.77777767181396,0.308752596378326,-0.0744911357760429,16.9482917785645,22.0000343322754,0.330037713050842,0.0461551249027252,3.96000003814697
-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%29,0.0185884088277817,,0.0,1.65096366405487,9.34147834777832,0.0,2.40685200691223,0.0,,1.24456429481506,35.8300018310547,,0.942065834999084,2.27131295204163,394.049987792969,0.0653127580881119,0.263285994529724,1.16583096981049,0.832568526268005,-0.211180791258812,0.713097870349884,30.9199523925781,5.18559551239014,0.335849225521088,0.164931923151016,19.0664920806885,28.6062393188477,0.670190572738647,-0.107838593423367,3.59183669090271
-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,-0.0346460863947868,0.0,0.0,7.41127014160156,9.85009288787842,1.5,3.92513632774353,0.0,0.0,1.03025674819946,,0.0,0.689618349075317,2.61090803146362,884.030029296875,0.174161031842232,0.181324198842049,0.669819056987762,0.824690282344818,-0.151614397764206,1.12569379806519,18.079963684082,5.32544374465942,0.595653831958771,0.118533045053482,19.9971122741699,25.077075958252,0.481305956840515,-0.0335477255284786,3.26326751708984
-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%2C1-3H3,0.0490607656538486,0.0,0.0,5.81049728393555,11.9580812454224,0.0,3.30192732810974,0.25,0.0,0.885265052318573,29.5400009155273,1.0,0.795882046222687,3.04065036773682,1138.0400390625,0.0518248938024044,0.426489025354385,1.05579257011414,1.60421061515808,-0.25822725892067,1.33353197574615,27.6216793060303,8.22684288024902,0.709822356700897,0.0738404244184494,21.446569442749,27.2214088439941,0.445908010005951,-0.0806569904088974,4.26666688919067
-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,-0.0158577356487513,0.0,0.0,2.33481526374817,8.31918334960938,0.0,2.40685200691223,0.142857149243355,1.0,1.01474142074585,67.8399963378906,0.0,0.781320512294769,1.58411419391632,602.039978027344,0.0344681032001972,0.29498416185379,0.435097366571426,0.557734251022339,-0.144952550530434,0.628866016864777,16.268913269043,5.77777767181396,0.280694365501404,-0.0213297419250011,15.4948320388794,20.712760925293,0.316794484853745,0.0125794867053628,3.96000003814697
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,0.0,0.5,0.0,5.12324857711792,0.0,0.0,0.0,1.0,1.65470051765442,37.2999992370605,1.0,0.649647891521454,0.698866784572601,58.0400009155273,0.0,0.310190379619598,0.909124553203583,0.274969905614853,-0.100523799657822,0.0,23.9744453430176,1.85185182094574,0.0,-0.135374665260315,10.5676584243774,25.9583568572998,1.57687592506409,0.0808032751083374,2.66666674613953
-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,-0.117841273546219,1.0,0.0,3.54556488990784,13.4294443130493,0.0,3.14734530448914,1.5,0.0,1.75390350818634,54.5699996948242,1.0,0.816726863384247,3.21914744377136,776.080017089844,0.0665826052427292,0.617927670478821,1.1301417350769,1.66108536720276,-0.570042788982391,1.30274033546448,51.8865509033203,8.44444465637207,0.725354433059692,0.51184868812561,36.5924949645996,47.470386505127,0.666405558586121,-0.223836541175842,5.37890625
-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%29,0.261423617601395,0.0,1.42381393909454,1.0,15.1983518600464,3.63872194290161,5.50270652770996,1.35477125644684,1.0,2.52571153640747,,3.0,0.76724374294281,5.91994714736938,1609.13000488281,0.434162110090256,0.996331989765167,2.41969585418701,3.93861365318298,-0.759518623352051,2.80532360076904,43.7022590637207,9.27392292022705,1.55746257305145,0.681259274482727,41.7238388061523,55.8752975463867,1.09137368202209,-0.659790098667145,5.7362961769104
-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,-0.299483686685562,0.0,1.19526600837708,7.43776512145996,11.599401473999,0.0,5.09290552139282,0.79527074098587,2.0,1.48614585399628,122.209999084473,2.0,0.675000905990601,2.75942301750183,1101.06994628906,0.0226804614067078,0.692877769470215,0.78269076347351,0.855425953865051,-0.33358496427536,1.01620769500732,25.592321395874,9.90397834777832,0.507524609565735,-0.0141092110425234,23.4911079406738,31.5937900543213,0.497386634349823,0.10906533151865,7.19999980926514
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,-0.0901397466659546,0.0,0.0,3.56403374671936,8.95394420623779,0.0,0.333333343267441,0.471404522657394,1.0,0.696923434734344,38.689998626709,0.0,0.658377349376678,1.61673283576965,1000.03002929688,0.0,0.433716803789139,0.260428100824356,0.207299575209618,-0.189228624105453,0.577868759632111,15.3234071731567,8.59171581268311,0.225805878639221,-0.18301248550415,13.6604595184326,15.3246440887451,0.349240839481354,0.262769639492035,9.91735553741455
-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%29,0.444290906190872,0.0,3.47503423690796,20.6013145446777,29.2009086608887,0.0,10.5487842559814,5.69205045700073,6.0,6.00155115127563,,2.0,0.852301120758057,9.67719078063965,8786.1396484375,0.337295293807983,1.57714867591858,4.62308788299561,6.98407697677612,-0.595368981361389,4.05721950531006,60.4280853271484,17.6399993896484,2.88252711296082,-0.0931890979409218,59.1438407897949,91.0571899414062,2.96679353713989,-0.405393540859222,11.2753019332886
-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,-0.0683582946658134,0.0,0.0,13.1348848342896,23.7349700927734,0.0,9.34417724609375,0.534522473812103,0.0,3.30622220039368,,1.0,0.889729261398315,8.08390712738037,6447.02978515625,0.1397545337677,0.380819082260132,3.52833533287048,4.37460660934448,-0.197958528995514,3.8485734462738,36.3234062194824,14.0741357803345,2.95050573348999,0.0370870716869831,36.6604614257812,52.763298034668,2.27511954307556,-0.0235387235879898,9.43638515472412
-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%2C1-4H3,0.249384582042694,1.0,0.0,0.25,13.5185022354126,0.5,1.31037068367004,0.0,0.0,1.83601915836334,,0.0,0.635661542415619,5.00952100753784,1215.08996582031,0.113878808915615,0.615638494491577,2.24634003639221,3.47556567192078,-0.57784241437912,1.57692515850067,40.8942909240723,6.96320009231567,1.187131524086,0.52204954624176,35.3296318054199,47.9356880187988,1.45091605186462,-0.417665988206863,4.56599283218384
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0642627403140068,0.0,0.25,3.96540641784668,5.53414583206177,0.0,4.24264049530029,1.0,0.0,0.743570029735565,,2.0,0.643442690372467,1.5522872209549,146.029998779297,0.0816021412611008,0.382737040519714,0.488132447004318,0.624801576137543,-0.252007007598877,0.586029410362244,13.3234071731567,2.80276823043823,0.228284925222397,0.191299796104431,13.3283681869507,19.8773059844971,0.227670907974243,-0.194822862744331,1.20982992649078
-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%29,0.130845993757248,0.0,0.0,3.96540641784668,10.3129959106445,2.67269611358643,3.72966551780701,0.0,0.0,1.18384337425232,,0.0,0.915148198604584,2.69405269622803,436.070007324219,0.100482150912285,0.352271318435669,0.887323915958405,1.20024490356445,-0.323868244886398,1.02991676330566,40.5782127380371,5.55765581130981,0.569130718708038,0.332010716199875,24.1846942901611,38.804874420166,0.611441671848297,-0.30659219622612,3.49519896507263
-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,-0.0060630259104073,0.0,0.0,6.50133085250854,12.9066362380981,0.5,2.10257887840271,0.0,1.0,2.32824087142944,,0.0,0.869398713111877,3.51350402832031,1469.05004882812,0.0798094049096107,0.260076344013214,1.84209561347961,1.96670854091644,-0.143491640686989,1.42522156238556,29.5671863555908,6.84000015258789,0.809523463249207,-0.0145787950605154,24.4747428894043,36.1185607910156,1.86937499046326,0.0407898910343647,4.4963264465332
-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,-0.00804044865071774,0.0,0.0,0.5,8.95737648010254,0.0,4.61053943634033,0.5,1.0,1.1721693277359,41.8199996948242,0.0,0.888858377933502,2.15657901763916,659.030029296875,0.0710051730275154,0.281643688678741,0.984261572360992,1.09240770339966,-0.262195020914078,0.765044212341309,15.9089260101318,5.18559551239014,0.35068091750145,0.203986078500748,15.3286466598511,21.5455856323242,0.5357546210289,-0.0866204723715782,3.27272725105286
-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,-0.152193948626518,0.0,0.0,17.0665702819824,17.54345703125,0.0,9.47431087493896,0.534522473812103,0.0,1.87707018852234,59.3199996948242,1.0,0.678967833518982,4.89270734786987,2046.05004882812,0.088006854057312,0.534061372280121,1.71170926094055,2.17175650596619,-0.245716109871864,2.07508087158203,40.3961486816406,12.2963762283325,1.06729102134705,-0.0447267293930054,35.7783813476562,50.5008659362793,1.041219830513,0.105105876922607,7.25925922393799
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0823785588145256,1.0,1.5,1.0,4.52193832397461,0.0,0.0,0.0,2.0,1.56066012382507,67.3399963378906,1.0,0.597514271736145,0.817658960819244,102.050003051758,0.0,0.31146028637886,0.189651370048523,0.242444276809692,-0.142596647143364,0.0,22.6865749359131,2.34375,0.0,0.0410176515579224,16.836332321167,14.8502597808838,0.323007196187973,-0.136529713869095,6.0
-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,-0.0166504085063934,1.0,0.0,5.62605857849121,14.2630929946899,0.0,0.333333343267441,0.0,0.0,1.33502495288849,110.959999084473,0.0,0.802345514297485,8.20161628723145,1063.06005859375,0.0453609228134155,0.288092643022537,3.61812400817871,5.33788919448853,-0.224306300282478,4.08583784103394,43.5826110839844,8.22684288024902,1.85509049892426,0.170600742101669,40.3139381408691,50.8699684143066,2.46305584907532,-0.111669637262821,5.68047332763672
-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,-0.0554516762495041,1.0,2.58640933036804,0.5,5.24350690841675,0.0,0.0,0.0,3.0,1.96890842914581,116.669998168945,2.0,0.726770997047424,0.753125965595245,199.070007324219,0.0,0.56227970123291,0.166378632187843,0.137022063136101,-0.267307162284851,0.181055873632431,19.8827476501465,4.0,0.0934911370277405,-0.163007602095604,18.8811492919922,18.9319267272949,0.387556940317154,0.321017652750015,9.14285755157471
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,-0.0529336780309677,0.0,0.200000002980232,1.65096366405487,7.62647819519043,0.0,1.65096366405487,0.0,2.0,2.00825381278992,40.4599990844727,0.0,0.744211971759796,1.78814971446991,544.02001953125,0.0335447043180466,0.108915656805038,1.32165634632111,1.55267477035522,-0.0361627265810966,0.644570469856262,13.5489377975464,3.3950617313385,0.211075142025948,-0.00136778992600739,12.6641836166382,19.3283672332764,1.46125411987305,0.0017636037664488,2.49307489395142
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,-0.0189049802720547,0.0,0.5,1.65096366405487,5.65046167373657,0.0,1.65096366405487,0.0,0.0,0.993793487548828,86.1800003051758,2.0,0.524660468101501,1.25118947029114,214.050003051758,0.0385360643267632,0.0961242616176605,0.43682649731636,0.44450169801712,0.00465727504342794,0.427555739879608,13.6289024353027,3.59999990463257,0.120613142848015,-0.0179443098604679,12.6054878234863,17.4357643127441,0.281375914812088,-0.0474402830004692,2.21453285217285
-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,-0.0446663424372673,0.0,0.5,7.8177809715271,10.9784440994263,0.0,1.32180213928223,1.0,0.0,1.97628879547119,51.75,2.0,0.691694736480713,3.33471846580505,423.059997558594,0.0984206944704056,0.29605770111084,1.26994800567627,1.31172931194305,-0.182741895318031,1.48363316059113,41.8766670227051,5.96982145309448,0.844115853309631,0.0960194766521454,32.5745506286621,43.8001708984375,0.8663010597229,-0.0200872048735619,3.99583768844604
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,0.0,0.0,10.3923044204712,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,2.0,1258.01000976562,0.0,0.0,0.0,0.0,0.0,0.666666686534882,115.686866760254,16.0555553436279,0.0,0.0,18.0,18.0,0.0,0.0,14.222222328186
-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,-0.0631379187107086,0.0,0.0,7.78182458877563,13.1090250015259,0.0,1.77103018760681,0.0,0.0,2.24775695800781,,0.0,0.827644348144531,5.44647932052612,1924.02001953125,0.747251510620117,0.332660377025604,3.44332981109619,4.40237998962402,-0.140425428748131,2.85960912704468,21.5489387512207,5.32525968551636,1.70617842674255,-0.1067750826478,23.3283672332764,36.988826751709,1.58112061023712,0.132175609469414,2.60302448272705
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,-0.070487879216671,0.0,0.0,0.0,10.4639129638672,0.0,0.333333343267441,0.0,0.0,1.13807117938995,121.26000213623,0.0,0.642698407173157,4.20304012298584,397.059997558594,0.0,0.177577093243599,2.79835605621338,2.04103374481201,-0.155359894037247,1.28772461414337,37.2309875488281,5.61224508285522,0.840137720108032,0.0841490626335144,24.8040046691895,38.0489349365234,1.02779829502106,0.00510031124576926,5.32544374465942
-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,-0.0337714366614819,0.0,0.0,0.5,10.4045896530151,0.0,4.38093566894531,0.5,1.0,1.40864825248718,45.060001373291,0.0,0.865017592906952,2.31221318244934,916.039978027344,0.0594887882471085,0.361986547708511,1.09283721446991,1.8691246509552,-0.314765930175781,0.696482062339783,18.268913269043,6.07438039779663,0.450664043426514,0.221973538398743,17.8272018432617,24.8779563903809,0.677049815654755,-0.104654677212238,3.76923084259033
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.036413986235857,0.0,1.30139529705048,1.65096366405487,6.42857313156128,0.0,3.14734530448914,0.0,1.0,1.20511829853058,97.4599990844727,3.0,0.731397449970245,1.4763765335083,205.059997558594,0.0366753078997135,0.273471415042877,0.551549732685089,0.561210513114929,-0.0995837524533272,0.466823786497116,16.8178520202637,4.48148155212402,0.211075484752655,0.0233176965266466,15.1034860610962,21.5420475006104,0.312949061393738,-0.0592423751950264,2.72108840942383
-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,-0.103683397173882,0.0,0.0,9.37767028808594,12.2526407241821,0.0,3.14734530448914,0.0,0.0,1.03125095367432,,0.0,0.614713251590729,3.65130186080933,1102.05004882812,0.100718222558498,0.386661142110825,1.22619640827179,1.72813856601715,-0.240159466862679,1.52466058731079,35.9199523925781,7.69526624679565,1.00441408157349,0.0162620153278112,25.3985843658447,35.6617698669434,0.677426218986511,0.082661084830761,4.5
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.716221928596497,0.0,19.0100002288818,0.0,0.0278811901807785,0.0,0.0,-0.0112892696633935,0.0,10.7127532958984,2.0,0.0,-0.00265132472850382,3.95173740386963,2.95173740386963,0.0,0.0,0.0
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,-0.00129119679331779,0.0,0.5,8.73702907562256,6.80516195297241,0.0,2.38110160827637,0.0,0.0,0.772165536880493,34.1399993896484,2.0,0.840919554233551,1.96331775188446,285.029998779297,0.068462461233139,0.0570435300469398,0.584611296653748,0.79638934135437,0.000557311635930091,0.900191307067871,14.9089260101318,4.02216053009033,0.399133712053299,-0.0162229556590319,15.2731170654297,20.7710227966309,0.257319629192352,-0.0115078771486878,1.91999995708466
-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,-0.164017975330353,0.0,0.0,5.69588470458984,8.47770118713379,2.16745042800903,1.19055080413818,0.0,1.0,0.696923434734344,,0.0,0.790728747844696,2.16759896278381,415.059997558594,0.032022051513195,0.257276147603989,0.419836312532425,0.503469109535217,-0.151150017976761,0.644287526607513,23.3421745300293,5.91499996185303,0.269269406795502,0.0412155240774155,21.3062553405762,28.3607444763184,0.301312297582626,0.0456386096775532,3.81096410751343
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,3.46944695195361e-18,0.0,0.0,0.0,9.80336093902588,0.0,9.1254653930664,0.0,0.0,1.15470051765442,0.0,0.0,0.374626159667969,4.0044116973877,12.0600004196167,0.106302507221699,0.189304560422897,2.77899146080017,3.65978360176086,-3.46944695195361e-18,1.00110292434692,58.2765197753906,3.3950617313385,0.45367643237114,-0.0946522802114487,23.7104244232178,41.4208488464355,0.85042005777359,-0.0473261401057243,1.5625
-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%29,0.804948806762695,0.0,1.42381393909454,3.10826730728149,15.658763885498,2.38110160827637,7.98217487335205,1.8318430185318,1.0,3.25765705108643,154.190002441406,3.0,0.880033791065216,3.87954211235046,1006.15997314453,0.0562153607606888,1.45464694499969,1.39180076122284,1.88547956943512,-1.18726825714111,1.57254135608673,49.9971656799316,12.4592590332031,0.821957111358643,0.988088190555573,47.0432205200195,66.2425689697266,0.827982544898987,-0.931849837303162,8.6982250213623
-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,-0.106892615556717,0.0,0.0,12.9015808105469,17.4452991485596,0.0,7.59643507003784,0.534522473812103,0.0,3.6721932888031,59.3199996948242,1.0,0.926299393177032,5.42592525482178,1774.07995605469,0.551956474781036,0.813556492328644,2.65281128883362,2.64596772193909,-0.402275860309601,2.18721675872803,45.9022827148438,10.5081214904785,1.15254080295563,-0.0640037804841995,38.523738861084,59.7523536682129,1.72739160060883,0.162132665514946,6.53333330154419
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0231314580887556,0.0,0.0,3.30192732810974,5.57718801498413,0.0,0.333333343267441,0.0,0.0,0.577350258827209,0.0,0.0,0.551628649234772,1.30749583244324,88.0199966430664,0.0629940778017044,0.0509229935705662,0.436435788869858,0.344206035137177,-0.0152897946536541,0.59917026758194,23.4255065917969,2.51999998092651,0.125988155603409,-0.00233003846369684,11.9034748077393,17.8069496154785,0.377964466810226,-0.00136178592219949,1.79999995231628
-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,-0.00204457435756922,0.0,0.5,0.333333343267441,9.89744091033936,0.0,5.79836463928223,0.666666686534882,1.0,1.44280898571014,46.5299987792969,1.0,0.893836438655853,2.64384078979492,274.059997558594,0.0793735086917877,0.447163045406342,1.36522090435028,1.24924266338348,-0.157512053847313,1.00280737876892,40.4616661071777,5.36507940292358,0.445324182510376,-0.194338232278824,22.1835803985596,35.4774436950684,0.720471560955048,0.164240017533302,3.5
-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,-0.149510130286217,0.0,0.0,7.44107437133789,15.0645732879639,0.333333343267441,5.95735359191895,0.825481832027435,0.0,1.7057853937149,,1.0,0.911017060279846,3.6948127746582,1375.06994628906,0.094033494591713,0.740772068500519,1.03859579563141,1.22557258605957,-0.395265847444534,1.60073208808899,37.5306053161621,9.97229957580566,0.746604859828949,-0.152308851480484,32.9411239624023,47.5494422912598,0.672832727432251,0.277015149593353,5.99728393554688
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,-1.39431194838835e-05,0.0,0.0,6.08364343643188,4.69023466110229,0.0,0.0,0.0,0.0,0.288675129413605,26.0200004577637,0.0,0.473668783903122,1.64982986450195,358.010009765625,0.0589255653321743,0.0269772820174694,0.235702261328697,0.25,-0.00865923427045345,0.779039084911346,7.35998821258545,2.34375,0.117851130664349,-0.00447217142209411,7.16618537902832,8.33237075805664,0.16666667163372,-0.000343292398611084,1.5
-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,-0.0475464202463627,0.0,1.5,1.65096366405487,7.84846973419189,0.0,1.65096366405487,1.5,1.0,2.25170421600342,110.029998779297,2.0,0.846672356128693,1.67259275913239,394.070007324219,0.0499732792377472,0.298336118459702,0.610434114933014,0.623062372207642,-0.236037582159042,0.623534619808197,23.9456043243408,4.67999982833862,0.313660830259323,0.0752434656023979,25.1114349365234,27.7571105957031,0.565622448921204,0.0536388121545315,4.3878116607666
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0291616916656494,0.0,0.142857149243355,3.30192732810974,7.9423942565918,0.0,2.40685200691223,1.06904494762421,0.0,0.804737865924835,52.5999984741211,2.0,0.784767091274261,1.72709548473358,394.040008544922,0.0277777779847383,0.560497939586639,0.50809121131897,0.528737425804138,-0.398015141487122,0.57672393321991,17.0978755950928,5.77777767181396,0.270205736160278,0.200271517038345,15.9925518035889,20.8773059844971,0.25,-0.0743746683001518,3.27272725105286
-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,-0.245803594589233,0.0,2.19557762145996,4.52188587188721,14.9818801879883,0.0,6.48384094238281,0.812599003314972,1.0,4.51871728897095,118.480003356934,4.0,0.832851707935333,3.72386336326599,765.130004882812,0.0817336365580559,0.753110826015472,1.48486232757568,1.75102126598358,-0.371339350938797,1.58153247833252,51.7134284973145,9.42768573760986,0.81821471452713,0.121464982628822,44.0287208557129,62.6876525878906,1.25786304473877,-0.0368135124444962,7.038733959198
-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,-0.0549494549632072,0.0,0.0,21.7277736663818,16.8516178131104,0.0,1.9222846031189,0.0,0.0,2.01131105422974,27.6900005340576,0.0,0.652463972568512,4.55578422546387,2608.03002929688,0.0693057775497437,0.433087289333344,1.82908844947815,2.1013240814209,-0.223544538021088,1.84432637691498,30.3234062194824,11.4075002670288,1.02273321151733,-0.0238341130316257,31.9925518035889,42.988826751709,1.36241543292999,0.0377779640257359,7.33506965637207
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,-0.0715056657791138,0.0,0.5,0.5,7.26354789733887,0.0,3.53277564048767,0.0,0.0,1.16385459899902,60.1599998474121,2.0,0.563072204589844,1.90005350112915,124.059997558594,0.0685906410217285,0.135993793606758,0.94173264503479,1.09986865520477,0.000715754518751055,0.591205477714539,29.6944217681885,3.80622839927673,0.284130305051804,-0.0212455000728369,17.3427772521973,26.910343170166,0.511299014091492,-0.033577099442482,2.25
-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%29,0.746209442615509,0.0,1.31037068367004,4.39190816879272,15.699312210083,2.38110160827637,5.03232908248901,1.73205077648163,1.0,2.64660596847534,,3.0,0.74068409204483,3.97224426269531,1453.11999511719,0.0517708286643028,1.06620156764984,1.22102105617523,1.68742859363556,-0.779549896717072,1.69896376132965,40.9889869689941,11.4075002670288,0.9185471534729,0.59689736366272,41.7160797119141,52.1403656005859,0.840790271759033,-0.703916966915131,7.65052080154419
-InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.735851228237152,0.0,2.01999998092651,0.0,0.127181217074394,0.0,0.0,-0.0706582590937614,0.0,11.0727415084839,2.0,0.0,0.00706765288487077,4.11792278289795,3.44227266311646,0.0,0.0,0.0
-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%2C11H2,0.0237545687705278,0.0,0.0,14.3924131393433,12.1555290222168,0.5,1.53261888027191,0.0,0.0,1.25089049339294,,0.0,,5.94784021377563,876.059997558594,0.144024193286896,0.344862997531891,2.27472257614136,3.15866279602051,-0.186039105057716,3.46967554092407,29.5519638061523,7.51300716400146,2.2895667552948,0.0073405560106039,29.3695545196533,41.6260566711426,0.98254805803299,0.00651648081839085,4.26035499572754
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,0.0,7.73231601715088,4.67120838165283,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.864949405193329,1.03527474403381,200.0,0.0185185186564922,0.0,0.179152488708496,0.174792468547821,0.0,0.335167527198792,8.0,3.11111116409302,0.0823979601264,0.0,8.0,9.0,0.096225045621395,0.0,1.79999995231628
-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,-0.224290192127228,0.0,0.200000002980232,7.29205322265625,13.5734367370605,0.0,4.25141477584839,0.63245552778244,0.0,1.10490465164185,46.6100006103516,2.0,0.876177489757538,3.47140550613403,1429.05004882812,0.0447789765894413,0.542907118797302,1.15230226516724,1.76410114765167,-0.286323249340057,1.60089433193207,31.3961486816406,9.90397834777832,0.910751640796661,-0.0641415268182755,24.7786617279053,32.2727813720703,0.462558060884476,0.222382694482803,5.28979587554932
-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%29,0.23638890683651,0.0,0.0,3.76916909217834,11.2510347366333,1.5,3.74492192268372,0.5,1.0,1.03025674819946,,0.0,0.845387399196625,3.67008090019226,990.059997558594,0.114694587886333,0.420452952384949,0.842056930065155,1.13996815681458,-0.405461221933365,1.7319929599762,26.7566547393799,6.96320009231567,1.05641639232635,0.360099762678146,24.3329582214355,33.6354637145996,0.453836262226105,-0.304866284132004,3.99583768844604
-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,-0.0737990215420723,0.0,0.0,1.65096366405487,9.74972629547119,0.0,2.40685200691223,0.333333343267441,1.0,1.14693319797516,45.060001373291,0.0,0.837151050567627,2.42682385444641,415.059997558594,0.0653127580881119,0.352709263563156,1.11230373382568,0.889656066894531,-0.191585466265678,0.699345469474792,32.6944198608398,5.91499996185303,0.341015696525574,-0.0297609008848667,20.7858657836914,30.4366092681885,0.53787088394165,0.108924016356468,3.81096410751343
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,-8.63958412082866e-05,0.0,0.0,1.65096366405487,7.87793493270874,0.0,3.14734530448914,0.0,1.0,0.993793487548828,20.2299995422363,0.0,0.769012808799744,2.98719000816345,851.010009765625,0.137754127383232,0.0752622708678246,1.52066850662231,1.88056206703186,-0.0240425206720829,1.3444105386734,11.7744693756104,3.59999990463257,0.915320217609406,-0.0120851658284664,11.3320922851562,15.6641836166382,0.863500475883484,-0.00141777843236923,2.21453285217285
-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%2C1-2H3,0.0662044435739517,1.0,0.0,0.57235711812973,13.6315879821777,0.0,3.30192732810974,0.0,0.0,1.80055010318756,82.4800033569336,0.0,0.892308473587036,4.97243309020996,535.090026855469,0.0614824593067169,0.571382164955139,2.22813415527344,3.04332137107849,-0.443670034408569,1.83714950084686,55.5998229980469,6.96320009231567,1.00972270965576,0.329808801412582,38.3745613098145,53.8121948242188,1.41261446475983,-0.25175353884697,4.56599283218384
-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,-0.175160065293312,0.0,0.0,7.73910045623779,12.6327209472656,0.0,4.75006055831909,0.16666667163372,1.0,2.67215824127197,41.8199996948242,0.0,0.799115002155304,2.89777374267578,1094.06005859375,0.0515406094491482,0.534758746623993,0.927522778511047,1.21761894226074,-0.315618097782135,1.20643925666809,29.4150581359863,8.39273357391357,0.56406170129776,0.0860730707645416,27.0740013122559,42.9639701843262,0.706757128238678,0.00443347822874784,5.78566741943359
-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%29,0.270592927932739,0.0,0.25,4.9417290687561,11.2339496612549,0.5,6.37222766876221,0.0,1.0,1.59969234466553,61.689998626709,1.0,0.745951771736145,2.74128437042236,541.070007324219,0.075598880648613,0.466754287481308,0.82417219877243,0.906366407871246,-0.269379913806915,1.02911341190338,33.9857559204102,8.0222225189209,0.438368439674377,0.21894645690918,26.4442329406738,39.0816497802734,0.539568066596985,-0.349236398935318,5.0
-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%29,0.259397923946381,0.0,0.0,0.0,11.5337657928467,4.0612621307373,1.5,0.0,0.0,2.17303252220154,,0.0,0.772924661636353,2.72152900695801,1281.06005859375,0.0452491343021393,0.328258574008942,1.01815342903137,1.47036910057068,-0.335463553667068,1.23251724243164,23.9276924133301,6.07438039779663,0.858242869377136,0.381152480840683,21.0014228820801,29.411584854126,1.55484712123871,-0.371913105249405,5.26446294784546
-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,-0.333760142326355,0.0,0.200000002980232,2.31898379325867,12.5967149734497,0.0,6.67872285842896,1.09204828739166,0.0,1.35748136043549,55.8400001525879,2.0,0.79919421672821,3.14649605751038,1301.05004882812,0.0588708110153675,0.675135433673859,1.35819792747498,2.019127368927,-0.401711314916611,1.27129185199738,23.4578647613525,8.44444465637207,0.611510455608368,-0.046521820127964,22.4911079406738,30.4872283935547,0.65088826417923,0.33311465382576,4.4963264465332
-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%29,0.0879173949360847,0.0,0.0,4.32963848114014,9.58385372161865,0.16666667163372,1.19055080413818,0.5,1.0,1.10517168045044,57.4199981689453,0.0,0.973190546035767,1.65579080581665,721.049987792969,0.0237628296017647,0.436180055141449,0.40736648440361,0.394677221775055,-0.383918553590775,0.639119148254395,18.6289024353027,7.34999990463257,0.280723690986633,0.294630765914917,18.1595726013184,23.237943649292,0.44160071015358,-0.179339334368706,5.77777767181396
-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,-0.0654670000076294,1.0,0.0,1.65096366405487,12.2618455886841,0.0,1.65096366405487,1.0,0.0,2.83950853347778,57.3699989318848,1.0,0.791192770004272,3.19294619560242,1063.06005859375,0.0491262935101986,0.471000880002975,2.02742528915405,2.00426173210144,-0.453077703714371,1.22604632377625,34.0465621948242,5.96982145309448,0.592036783695221,0.407260537147522,30.0952663421631,40.2879829406738,1.76937770843506,-0.195565566420555,4.26666688919067
-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%2C13H2,0.0489035360515118,0.0,0.0,25.4285526275635,14.2600069046021,0.5,0.685006737709045,0.0,0.0,1.45105040073395,,0.0,0.874534785747528,4.73718118667603,1657.05004882812,0.0869406387209892,0.294212251901627,1.75826609134674,2.29368257522583,-0.133300393819809,2.22136640548706,33.1527061462402,9.08734703063965,1.28171324729919,-0.0021117920987308,29.308837890625,40.4543762207031,0.928746819496155,-0.0507647804915905,5.01925945281982
-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,-0.0255056992173195,0.0,0.5,4.55375957489014,12.9284105300903,0.0,5.04042720794678,0.81649661064148,1.0,2.8900158405304,,1.0,0.891068935394287,3.10441184043884,744.090026855469,0.0607335232198238,0.851589143276215,1.11066746711731,1.081822514534,-0.439231991767883,1.19936168193817,39.6767501831055,8.58950614929199,0.543087422847748,-0.0518971160054207,31.0220146179199,50.8040962219238,0.733419120311737,0.075936384499073,6.04640102386475
-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%29,0.0105084888637066,,0.0,2.14426136016846,8.60137176513672,0.0,2.40685200691223,0.0,,0.964203774929047,32.5900001525879,,0.809719264507294,2.21659779548645,328.040008544922,0.0653127580881119,0.186987280845642,0.960093557834625,0.797893106937408,-0.0831747055053711,0.706988573074341,29.559965133667,5.02422142028809,0.341370403766632,-0.00109663745388389,17.5679378509521,26.1910629272461,0.472573101520538,-0.022501839324832,3.32409977912903
-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%2C1-3H3,0.20310840010643,0.0,0.0,8.61584568023682,15.9872226715088,0.16666667163372,5.81609010696411,0.825481832027435,0.0,2.58726644515991,69.4800033569336,1.0,0.892799735069275,3.86300849914551,1589.08996582031,0.0613085217773914,0.818706035614014,1.31620895862579,1.49905526638031,-0.407630890607834,1.55989801883698,37.3239860534668,12.1427717208862,0.764832019805908,-0.061580378562212,34.8451194763184,50.6835289001465,0.684409618377686,0.0359046123921871,7.57119989395142
-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%29,0.0895030573010445,0.0,0.0,2.02732348442078,9.95490550994873,1.5,3.53277564048767,0.0,1.0,0.811611413955688,,0.0,0.733306705951691,2.90400981903076,1234.0400390625,0.0625831782817841,0.266136974096298,0.963741898536682,1.29813599586487,-0.200005933642387,1.24642074108124,16.8544330596924,6.55401659011841,0.787663698196411,0.186295419931412,16.3292026519775,21.6302623748779,0.433186739683151,-0.198853492736816,3.81096410751343
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.186016753315926,2.0,0.0,1.89464569091797,16.7507877349854,0.0,0.0,0.0,0.0,1.85355341434479,171.320007324219,0.0,0.882901430130005,13.5658483505249,1258.09997558594,0.0,0.595385253429413,6.58407163619995,11.3550128936768,-0.470932185649872,11.2262506484985,57.9097175598145,9.83364868164062,12.0262660980225,0.397346585988998,55.9487342834473,74.1847991943359,4.38178062438965,-0.366467952728271,8.0
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,-0.0335948430001736,0.0,0.0,0.0,12.8436946868896,0.0,3.20884418487549,0.0,0.0,1.58251559734344,45.6100006103516,1.0,0.735301077365875,3.87249732017517,721.059997558594,0.0,0.303102254867554,2.4761700630188,3.21433639526367,-0.192894443869591,1.10713028907776,46.4004707336426,7.34999990463257,0.616293370723724,0.101045526564121,25.0254306793213,43.0775604248047,1.22461128234863,-0.0436875633895397,5.77777767181396
-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,0.0303353201597929,0.0,0.0,6.70422315597534,11.675443649292,3.30192732810974,5.29643678665161,0.0,0.0,1.07690334320068,,0.0,0.802318096160889,3.36758232116699,520.059997558594,0.100771859288216,0.205220639705658,1.19823515415192,1.44020092487335,-0.0579583048820496,1.30794787406921,36.8654594421387,6.84000015258789,0.587034225463867,-0.0761639997363091,27.2881927490234,39.8564071655273,0.571664392948151,-0.050009161233902,3.44250011444092
-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,-0.0466497465968132,0.0,3.1143274307251,0.5,13.5449914932251,0.0,6.35979080200195,0.0,0.0,3.33808398246765,140.059997558594,6.0,0.804620862007141,3.63772749900818,1175.10998535156,0.0460156425833702,0.37146258354187,2.14605331420898,2.999183177948,-0.0953986644744873,1.62452936172485,35.2145195007324,7.92000007629395,0.939735293388367,-0.0313447676599026,34.9408378601074,45.5904998779297,1.35506510734558,0.0448005571961403,4.9886622428894
-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,-0.0457441247999668,,0.0,13.4274263381958,16.1278419494629,0.0,5.31624794006348,0.534522473812103,0.0,2.38108277320862,35.5299987792969,1.0,0.675468266010284,4.81392240524292,1654.05004882812,0.644676744937897,0.444388508796692,2.27008318901062,2.46572494506836,-0.260513782501221,2.2006471157074,43.7489128112793,9.0,1.0022120475769,0.089429996907711,33.5639343261719,51.7153396606445,1.76344215869904,-0.0248885825276375,5.51770114898682
-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,-0.00495807779952884,0.0,0.0,9.97135829925537,13.8732557296753,0.5,0.333333343267441,0.0,1.0,2.67547678947449,,0.0,0.96688199043274,4.57131814956665,1884.05004882812,0.0709031298756599,0.268169939517975,3.23851037025452,3.0693359375,-0.138427585363388,1.82313895225525,30.5671863555908,7.05078125,1.1090407371521,-0.0216099880635738,25.4747428894043,38.2844696044922,2.06355404853821,0.0330466330051422,4.73338222503662
-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,-0.0099572381004691,0.0,0.0,7.40685415267944,11.7990818023682,0.5,1.65096366405487,0.0,0.0,1.45614206790924,,0.0,0.637939214706421,3.77241659164429,954.070007324219,0.136699184775352,0.556942045688629,1.46335124969482,2.32610321044922,-0.32766792178154,1.63957619667053,37.0544090270996,5.78000020980835,1.09604012966156,-0.036921925842762,27.4227561950684,41.9586868286133,0.781547605991364,0.112313844263554,2.88000011444092
-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,-0.00694260140880942,1.0,0.5,1.65096366405487,11.2868919372559,0.0,1.65096366405487,0.825481832027435,0.0,1.83601915836334,103.730003356934,2.0,0.829289317131042,4.47626686096191,569.080017089844,0.0446354746818542,0.470208436250687,2.21410799026489,2.25105738639832,-0.380379468202591,1.16360104084015,33.0105018615723,6.25,0.720294833183289,0.348315328359604,32.4600944519043,41.1643333435059,1.22706735134125,-0.233015611767769,4.0
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,-0.0123607590794563,0.0,0.0,7.47801208496094,10.1073045730591,0.0,0.5,0.0,0.0,0.538451671600342,45.6100006103516,1.0,0.763494312763214,3.62861251831055,1043.03002929688,0.0456435456871986,0.206883445382118,0.930532336235046,1.62101149559021,-0.173496082425117,1.89902973175049,21.2622108459473,6.47750854492188,0.932142496109009,0.13592617213726,18.1702175140381,24.3916702270508,0.332189947366714,-0.0589711889624596,3.59183669090271
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.487032920122147,0.0,4.03000020980835,0.0,0.129209727048874,0.0,0.0,-0.09635528922081,0.0,62.6835975646973,1.33333337306976,0.0,0.031750425696373,12.5561504364014,47.9866561889648,1.4578629732132,0.0,
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,-0.0812270641326904,0.0,0.0,2.38110160827637,8.2148380279541,0.0,0.5,0.0,0.0,1.7990380525589,,0.0,0.609693706035614,1.79692077636719,86.0500030517578,0.035155788064003,0.240633562207222,1.43480038642883,1.4123170375824,-0.139710411429405,0.757674813270569,42.2110023498535,3.1640625,0.24280709028244,-0.0379353202879429,19.1393203735352,49.8860397338867,1.90415191650391,0.115531235933304,2.5
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.17953260242939,0.0,0.16666667163372,0.0,15.0960817337036,0.125,1.17598414421082,1.15470051765442,0.0,1.52015936374664,159.699996948242,2.0,0.790872693061829,3.97332954406738,1024.10998535156,0.0,0.605052053928375,1.66264796257019,1.13448333740234,-0.452640533447266,0.721085786819458,43.9210891723633,11.5520000457764,0.427973181009293,0.20611684024334,34.3384819030762,44.6973533630371,1.16998076438904,-0.0712106227874756,9.58579921722412
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.117230847477913,0.0,0.25,3.96540641784668,6.07311105728149,0.0,2.38110160827637,0.70710676908493,1.0,0.607487261295319,46.5299987792969,1.0,0.824077904224396,1.30935895442963,251.029998779297,0.0263114888221025,0.340864390134811,0.367900490760803,0.404318660497665,-0.202411592006683,0.424472123384476,13.3234071731567,4.13265323638916,0.131597489118576,0.106573946774006,12.3283681869507,16.1028366088867,0.17838516831398,-0.161003842949867,2.21453285217285
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.623540103435516,0.0,4.03000020980835,0.0,0.146240457892418,0.0,0.0,-0.109680347144604,0.0,27.1382598876953,1.33333337306976,0.0,0.0365601144731045,8.85521221160889,26.1382598876953,0.841697573661804,0.0,
-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%29,0.144401669502258,0.0,0.5,3.12415194511414,11.0421352386475,1.5,2.60639142990112,0.0,0.0,2.26496386528015,106.349998474121,2.0,0.612441122531891,3.15368890762329,814.070007324219,0.0762082859873772,0.347420930862427,1.23224484920502,1.48014712333679,-0.224305689334869,1.27753162384033,28.1166439056396,6.18549346923828,0.815415441989899,0.152023047208786,29.893159866333,38.7982025146484,0.870458662509918,-0.183246836066246,4.23140478134155
-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,-0.124661579728127,0.0,0.16666667163372,0.0,15.4648294448853,0.0,15.1628198623657,0.0,0.0,3.19125032424927,,2.0,0.843711912631989,4.34520292282104,1081.09997558594,0.03891396895051,0.857136726379395,1.84358870983124,2.78801798820496,-0.430049121379852,2.4225537776947,46.6746520996094,9.27392292022705,1.64914071559906,-0.0663617625832558,35.5846214294434,55.6983947753906,1.16746771335602,0.26993465423584,5.48960304260254
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,-3.46944695195361e-18,0.0,0.0,0.0,10.2674617767334,0.0,9.1254653930664,0.0,0.0,1.15470051765442,0.0,0.0,0.532800793647766,5.8567099571228,192.059997558594,0.251976311206818,0.298728197813034,4.48108768463135,6.42127370834351,3.46944695195361e-18,1.95223665237427,58.2765197753906,3.3950617313385,0.998824298381805,-0.149364098906517,23.7104244232178,41.4208488464355,1.30930733680725,-0.0746820494532585,1.5625
-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%29,0.110896676778793,0.0,0.25,8.24514579772949,14.6855134963989,0.0,6.71446418762207,0.0,1.0,1.5705144405365,,1.0,0.697896659374237,6.12692928314209,1610.06005859375,0.375352025032043,0.37355563044548,2.31317949295044,3.3968391418457,-0.308638036251068,3.05255317687988,39.1094207763672,7.92000007629395,1.60999727249146,0.294597148895264,31.7864189147949,49.5980377197266,0.988576531410217,-0.258606433868408,4.15879011154175
-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%29,0.333767771720886,0.0,0.25,0.16666667163372,7.7986364364624,0.965489387512207,1.65096366405487,0.40824830532074,2.0,0.6910440325737,110.559997558594,0.0,0.589257001876831,1.00571620464325,347.070007324219,0.0,0.561537504196167,0.224165916442871,0.223265647888184,-0.271026283502579,0.200148522853851,17.7633590698242,8.31999969482422,0.0807488411664963,0.0140708051621914,15.5468530654907,18.6816806793213,0.150623053312302,-0.213020637631416,6.1875
-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%2C1-2H3,0.0169616639614105,0.0,0.100000001490116,8.69190216064453,10.0132293701172,0.0,1.53261888027191,0.0,2.0,1.77670896053314,40.4599990844727,0.0,0.74764883518219,3.17798519134521,884.02001953125,0.0526229776442051,0.112190566956997,1.93594992160797,2.15356278419495,-0.0363869480788708,1.19927704334259,18.5489387512207,5.32544374465942,0.683928191661835,-0.0228597111999989,18.6641845703125,27.3283672332764,1.06573784351349,0.000379105564206839,3.0625
-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%29,0.27184471487999,0.0,0.0,0.0,10.2603712081909,4.0612621307373,3.39504766464233,0.0,0.0,1.51341998577118,,0.0,0.969208717346191,1.75650143623352,879.059997558594,0.0365953594446182,0.357147037982941,0.606863439083099,0.84347414970398,-0.330898225307465,0.715730845928192,24.5126934051514,5.91499996185303,0.528456151485443,0.350153028964996,18.6135902404785,28.0692024230957,0.791864573955536,-0.387172669172287,5.03999996185303
-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,-0.149652361869812,0.0,0.0,12.9015808105469,18.6054344177246,0.0,7.59643507003784,0.534522473812103,0.0,2.51029205322266,59.3199996948242,1.0,0.9461207985878,5.32317113876343,1645.06005859375,0.958907663822174,0.536445260047913,2.83225297927856,3.18116474151611,-0.258158951997757,2.79886937141418,117.199577331543,9.87128162384033,1.34226477146149,-0.00556599581614137,43.1319961547852,98.1608352661133,2.54304909706116,0.081038810312748,5.79561042785645
-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%2C1-2H3,0.0456072092056274,0.0,1.44224953651428,3.58146524429321,13.0916547775269,0.0,6.08364343643188,0.0,0.0,2.86796498298645,97.5400009155273,4.0,0.832275927066803,3.28121733665466,1129.10998535156,0.0436439104378223,0.491315126419067,1.29876804351807,1.8911052942276,-0.188489630818367,1.59360158443451,33.0439605712891,9.08734703063965,0.937587320804596,0.0322883389890194,28.9563312530518,45.7906455993652,0.641170024871826,-0.0117731476202607,5.25
-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%2C1-2H3,0.384630620479584,1.0,0.25,4.28426074981689,12.8878450393677,0.0,4.24264049530029,0.666666686534882,0.0,1.71992516517639,,2.0,0.755034685134888,8.28730201721191,682.080017089844,0.149904772639275,0.626493692398071,4.90544033050537,4.91610479354858,-0.464217036962509,2.91153860092163,40.3637847900391,6.18549346923828,2.15002489089966,0.44041919708252,40.1371078491211,55.0812911987305,2.5055718421936,-0.508147478103638,3.02958583831787
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,-0.026567917317152,0.0,0.0,3.30192732810974,4.33396482467651,0.0,0.333333343267441,0.0,1.0,0.577350258827209,46.25,0.0,0.675069749355316,0.893088161945343,169.020004272461,0.0284601077437401,0.0707517489790916,0.197177410125732,0.155508920550346,-0.0212392676621675,0.308288514614105,9.13445663452148,2.51999998092651,0.0569202154874802,-0.00484593026340008,8.49827766418457,10.9965543746948,0.17076064646244,-0.00194008101243526,1.79999995231628
-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,-0.339133769273758,0.0,0.200000002980232,2.9685697555542,10.6768608093262,0.0,4.42733764648438,0.63245552778244,0.0,1.17394018173218,,2.0,0.404796004295349,3.47922301292419,512.059997558594,0.294904977083206,0.512093722820282,1.37785613536835,2.3014349937439,-0.327829599380493,1.77165150642395,33.5239028930664,5.76000022888184,1.07084047794342,0.0792026743292809,25.1182308197021,39.7356758117676,0.646127700805664,0.179964393377304,2.87970614433289
-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,-0.180739358067513,0.0,0.200000002980232,4.15956974029541,11.8807916641235,0.0,4.25141477584839,1.09204828739166,0.0,1.30111408233643,,2.0,0.668045341968536,3.13614439964294,1141.06005859375,0.0876165553927422,0.697533071041107,1.17084240913391,1.79791593551636,-0.454382598400116,1.29280471801758,23.8178520202637,7.31985712051392,0.69880086183548,-0.00527224410325289,24.0172805786133,33.7606239318848,0.567105054855347,0.303887844085693,3.62130188941956
-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,-0.0152223883196712,0.0,0.142857149243355,6.93297576904297,12.2996616363525,0.0,4.83240985870361,0.0,2.0,1.79397916793823,52.8199996948242,0.0,0.891249120235443,4.62678146362305,1027.05004882812,0.198461979627609,0.254031389951706,2.42541885375977,2.76627659797668,-0.0880661234259605,1.86355423927307,36.3344345092773,6.18549346923828,0.898856818675995,-0.0435420349240303,24.9000301361084,38.8552474975586,1.19112622737885,-0.00631338218227029,3.36596059799194
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.00387056428007782,0.0,0.0,1.65096366405487,5.67926454544067,0.0,1.65096366405487,0.0,1.0,0.760079681873322,20.2299995422363,0.0,0.678546965122223,1.49049186706543,289.010009765625,0.0588708110153675,0.0577729977667332,0.69114488363266,0.549603521823883,-0.0197718162089586,0.430706411600113,9.77446937561035,2.72222232818604,0.136375516653061,-0.0144942896440625,9.33209228515625,12.6641836166382,0.363210737705231,0.00738464342430234,1.70414197444916
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0541238822042942,0.0,0.0,6.71303987503052,8.64336585998535,0.0,5.5365195274353,0.0,0.0,1.24401688575745,,0.0,0.991029262542725,2.660893201828,601.030029296875,0.114339932799339,0.107339143753052,0.835825800895691,1.06333565711975,-0.0393045656383038,1.37801265716553,17.079963684082,4.34911251068115,0.744451701641083,-0.0116993337869644,18.6647415161133,27.3294811248779,0.488216191530228,-0.0403198376297951,2.20415234565735
-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,-0.0985023230314255,0.0,0.0,3.30192732810974,9.53707218170166,0.0,0.965489387512207,0.333333343267441,0.0,0.964203774929047,41.5699996948242,1.0,0.90640914440155,2.18402051925659,443.049987792969,0.0684433579444885,0.343046694993973,0.777153849601746,0.640596330165863,-0.201913923025131,0.794103801250458,59.5270042419434,5.77777767181396,0.357253581285477,-0.0171118266880512,21.5350666046143,31.9350109100342,0.547590792179108,0.130103036761284,3.96000003814697
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.194190248847008,0.0,0.0,0.0,7.57215070724487,0.0,2.38110160827637,0.825481832027435,0.0,1.18972265720367,44.7599983215332,1.0,0.773905038833618,1.58915197849274,544.039978027344,0.0546201802790165,0.582213878631592,0.464261829853058,0.732688903808594,-0.398548871278763,0.584344267845154,15.0978765487671,4.296875,0.368961304426193,0.249255999922752,14.3246440887451,20.9801425933838,0.414266437292099,-0.252439826726913,3.515625
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.000423653342295438,0.0,0.0,6.08364343643188,6.24264049530029,0.0,0.0,0.0,0.0,1.20710682868958,,0.0,0.50501811504364,2.91421365737915,520.010009765625,0.25,0.113983675837517,1.70710682868958,2.06066012382507,-0.0817670300602913,1.45710682868958,8.35998821258545,2.08264470100403,0.5,0.0183147843927145,8.66474056243896,11.3323707580566,1.70710682868958,0.00603675283491611,1.79999995231628
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,0.0,5.69027423858643,0.0,1.0,0.0,0.0,0.666666686534882,0.0,0.0,0.592591524124146,1.71428573131561,19.0400009155273,0.0,0.20918470621109,1.94381725788116,0.0,-0.0697282329201698,0.0,36.8510131835938,2.22222232818604,0.0,-0.104592353105545,12.8069496154785,29.2324562072754,0.857142865657806,0.0697282329201698,3.0
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,-0.0830821320414543,0.0,0.0,0.0,6.97463417053223,0.333333343267441,0.333333343267441,0.5,1.0,0.577350258827209,79.4800033569336,0.0,0.908526837825775,1.40790450572968,271.049987792969,0.0,0.279083609580994,0.444746911525726,0.195091232657433,-0.215917870402336,0.167138949036598,18.3966674804688,5.76000022888184,0.0954124182462692,0.0902719870209694,14.0557765960693,16.3291130065918,0.314686119556427,0.0347242802381516,5.53086423873901
-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,-0.0585300773382187,0.0,0.0,4.35397911071777,12.814884185791,0.5,2.10257887840271,0.333333343267441,1.0,2.32824087142944,60.1699981689453,0.0,0.74714469909668,3.476322889328,1469.06005859375,0.0746473297476768,0.418490797281265,1.87243902683258,1.86849462985992,-0.232851639389992,1.34212267398834,30.3416557312012,6.84000015258789,0.743900299072266,-0.0349109284579754,25.1389274597168,37.5021171569824,1.84972977638245,0.091221734881401,4.4963264465332
-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,-0.148586750030518,0.0,0.0,12.9015808105469,16.9452991485596,0.0,7.59643507003784,0.534522473812103,0.0,2.51029205322266,59.3199996948242,1.0,0.748913764953613,5.04648208618164,1645.06005859375,0.635506510734558,0.558789670467377,2.40368151664734,2.63956999778748,-0.271676242351532,2.28256034851074,46.1089019775391,9.87128162384033,1.07736527919769,-0.000114276852400508,35.7301216125488,55.2136192321777,1.80074167251587,0.0854881331324577,5.79561042785645
-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%2C1-2H3,0.258502542972565,,0.0,4.11402320861816,12.9795970916748,1.0,2.38110160827637,0.333333343267441,0.0,1.58864283561707,130.029998779297,1.0,0.766881823539734,8.13727188110352,814.090026855469,0.0595027692615986,0.504751443862915,4.74324178695679,4.57761096954346,-0.357576221227646,2.71691417694092,40.3092918395996,6.63520431518555,1.82020795345306,0.293909937143326,40.5249900817871,54.220458984375,2.45992827415466,-0.354140281677246,3.55555558204651
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,-0.00427625421434641,0.0,0.0,0.94494080543518,10.8562278747559,0.0,0.908560276031494,0.0,0.0,1.21886551380157,45.6100006103516,1.0,0.725658714771271,2.49090623855591,1114.03002929688,0.0,0.208113744854927,0.913992822170258,1.32603025436401,-0.177168428897858,1.3264023065567,21.2622108459473,7.3125,0.772484064102173,0.144861578941345,17.1702175140381,23.2254848480225,1.04010343551636,-0.0708579793572426,7.03999996185303
-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,-0.121181078255177,0.0,0.0,1.02598559856415,15.1015119552612,0.25,15.1628198623657,0.5,0.0,3.12221479415894,,1.0,0.743846356868744,4.59855556488037,1286.09997558594,0.107379287481308,0.971291303634644,1.70890617370605,2.67664432525635,-0.551568448543549,2.37747883796692,41.9068870544434,9.0,1.67750775814056,-0.0241425950080156,34.9095115661621,56.8059005737305,1.09606504440308,0.236136689782143,5.09342575073242
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-0.204676657915115,0.0,3.1143274307251,1.5,7.02318143844604,0.0,1.5,0.0,0.0,1.5,102.419998168945,6.0,0.491890698671341,1.51975381374359,114.089996337891,0.0322748608887196,0.178043529391289,0.535280406475067,0.532125055789948,0.0247188322246075,0.58013653755188,20.7267780303955,5.36507940292358,0.238571837544441,0.0253361593931913,18.8193511962891,26.3130702972412,0.335410207509995,-0.00217214855365455,3.5
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,-0.153742998838425,1.0,0.0,0.0,7.6492862701416,0.0,0.0,1.5,0.0,1.33502495288849,54.5699996948242,1.0,0.729863286018372,1.21125984191895,179.070007324219,0.0,0.62253075838089,0.504617691040039,0.386088639497757,-0.606948912143707,0.284269422292709,35.1737976074219,4.79289960861206,0.146458253264427,0.545852959156036,24.6407566070557,34.3316535949707,0.553819298744202,-0.253500878810883,4.44444465637207
-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,-0.0489122979342937,0.0,0.0,18.7284889221191,19.0046310424805,2.94168281555176,2.6993362903595,0.0,0.0,5.04432916641235,,0.0,0.815323829650879,5.05960083007812,2174.10009765625,0.12972991168499,0.735583603382111,1.99808990955353,1.90088188648224,-0.513915777206421,2.0638587474823,45.4522171020508,12.69753074646,1.10510015487671,0.177283003926277,41.8478088378906,68.5800476074219,1.96494150161743,0.0135939018800855,10.0017232894897
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,0.0,0.0,5.36656332015991,0.0,0.0,0.0,0.0,0.444444447755814,,0.0,,38.8800010681152,24.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,26.601655960083,0.0833333358168602,0.0,0.0,39.9024810791016,0.0,12.960000038147,0.0,0.015625
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0198230687528849,0.0,0.0,2.38110160827637,4.12959432601929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.922166585922241,0.534522473812103,44.0200004577637,0.0,0.0772592276334763,0.0,0.0,-0.0332078598439693,0.0,20.4255065917969,4.0,0.0,0.0113530382514,7.90347480773926,6.90347480773926,0.0,-0.0365978591144085,4.0
-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%29,0.215791299939156,0.0,0.607379555702209,13.1667699813843,39.455982208252,0.0,0.0,4.11645174026489,3.0,5.96148014068604,,1.0,,14.2921676635742,16417.150390625,0.504789769649506,2.11632251739502,6.3322696685791,9.326904296875,-1.07766318321228,7.5932936668396,75.2025527954102,21.9657135009766,4.62508964538574,-0.0454118326306343,78.3025741577148,121.437301635742,3.23596811294556,-0.134347945451736,11.4667711257935
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,-0.214661285281181,0.0,3.1143274307251,0.5,7.94583129882812,0.0,3.53277564048767,0.0,0.0,1.63128232955933,102.419998168945,6.0,0.494092851877213,1.94183719158173,201.089996337891,0.0487841814756393,0.17491489648819,0.878476858139038,0.983613908290863,0.0169459618628025,0.676073610782623,21.7267780303955,5.55765581130981,0.311330437660217,0.0294029656797647,19.8193511962891,28.3130702972412,0.440438449382782,0.0129863806068897,3.25
-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%2C1-4H3,0.0492611974477768,0.0,0.25,4.64519691467285,15.078501701355,0.0,6.38240623474121,0.400000005960464,0.0,1.24198162555695,81.0299987792969,2.0,0.767316102981567,4.98520183563232,2139.05004882812,0.0843168050050735,0.404798656702042,1.66449368000031,2.72431468963623,-0.0324551537632942,2.33313965797424,30.8111476898193,10.7142858505249,1.68657195568085,-0.121960677206516,27.0554981231689,35.5004615783691,1.03424668312073,-0.177381709218025,6.57439422607422
-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,-0.031683687120676,0.0,0.0,7.21301317214966,15.439923286438,0.0,1.57367265224457,0.40824830532074,0.0,2.48138046264648,35.5299987792969,1.0,0.747480154037476,3.64492082595825,2563.03002929688,0.0,0.437928080558777,1.66695773601532,1.53779053688049,-0.264170497655869,1.06205248832703,24.3234062194824,11.5226335525513,0.934358060359955,0.0441020168364048,22.6604595184326,30.0991134643555,1.58550930023193,0.0228212457150221,13.1944446563721
-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,-0.00862500723451376,0.0,0.0,3.30192732810974,8.29875659942627,0.0,0.965489387512207,0.0,0.0,1.0618349313736,32.3400001525879,1.0,0.731638610363007,1.75364923477173,420.040008544922,0.0453859269618988,0.261200189590454,0.673308968544006,0.459647655487061,-0.227284252643585,0.660433828830719,22.2071990966797,5.02422142028809,0.272253513336182,0.191924899816513,16.1147556304932,22.7027645111084,0.541565895080566,-0.0961920469999313,3.70370364189148
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.617235898971558,0.0,10.0200004577637,0.0,0.104592353105545,0.0,0.0,-0.0697282329201698,0.0,18.4255065917969,2.0,0.0,0.0174320582300425,5.90347480773926,8.71275329589844,0.0,0.0,0.0
-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,-0.0866011530160904,1.0,0.0,0.908560276031494,13.0717735290527,0.0,5.08567523956299,1.5,0.0,1.93663287162781,54.5699996948242,1.0,0.777140259742737,3.59411907196045,442.089996337891,0.0812850072979927,0.666208922863007,1.72501111030579,1.88407516479492,-0.596909403800964,1.43395364284515,58.5993041992188,7.13580226898193,0.720889091491699,0.544003784656525,37.5442314147949,50.7096786499023,0.804750144481659,-0.2851822078228,4.23140478134155
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.00106863863766193,0.0,0.0,2.38110160827637,5.67926454544067,0.0,2.38110160827637,0.0,1.0,0.663854598999023,20.2299995422363,0.0,0.675917029380798,1.43949389457703,289.010009765625,0.0588708110153675,0.0539319403469563,0.616456806659698,0.658118009567261,-0.0224312208592892,0.366929084062576,9.77446937561035,2.72222232818604,0.165854141116142,0.00621890975162387,9.33209228515625,12.6641836166382,0.344576835632324,-0.0118222991004586,1.4693877696991
-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,-0.052063200622797,0.0,0.0,0.333333343267441,14.7491464614868,0.0,6.86643552780151,0.577350258827209,0.0,3.06455016136169,,1.0,0.81967282295227,3.63718104362488,1387.06994628906,0.13613785803318,0.537991583347321,2.1981954574585,2.45004916191101,-0.350719213485718,1.6330189704895,40.4688911437988,6.85714292526245,0.932654917240143,0.10136341303587,29.422477722168,47.8993873596191,2.20462489128113,0.00276576145552099,4.30839014053345
-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,-0.412363022565842,0.0,0.0,0.721124768257141,14.1694602966309,0.0,8.22002506256104,0.0,0.0,4.2318811416626,,1.0,0.955593645572662,4.86111354827881,575.140014648438,0.226470544934273,0.949873328208923,2.51486754417419,3.62379121780396,-0.364611893892288,2.21415400505066,58.7799453735352,7.78799343109131,1.25060284137726,-0.0919504836201668,41.481071472168,77.2592468261719,1.31652355194092,0.177783161401749,4.54321002960205
-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,-0.213429600000381,0.0,0.25,3.48490142822266,15.8044118881226,0.5,8.71950435638428,0.428972601890564,2.0,4.52864742279053,83.6399993896484,0.0,0.458728224039078,3.57955932617188,772.150024414062,0.0780694037675858,1.34256958961487,1.27839088439941,1.45984244346619,-0.888852179050446,1.30607664585114,55.5469589233398,11.6201581954956,0.602151036262512,0.337180703878403,42.2633094787598,73.8060455322266,0.88196462392807,-0.0583386234939098,8.62809944152832
-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,-0.0056712687946856,0.0,0.0,25.3299427032471,15.9684085845947,0.264566838741302,0.0500000007450581,0.0,0.0,0.81649661064148,135.830001831055,0.0,0.81237256526947,4.19156122207642,3625.07006835938,0.0,0.274783402681351,0.102062076330185,0.0721687823534012,-0.218885973095894,1.77255725860596,27.5199165344238,20.3136005401611,1.13911056518555,0.112157717347145,25.6618518829346,27.8246688842773,0.144337564706802,-0.0243804603815079,24.0
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,-0.00512320687994361,0.0,0.0,5.84190702438354,4.92996120452881,0.0,0.0,0.0,1.0,0.288675129413605,,0.0,0.418953388929367,1.35281479358673,305.019989013672,0.0,0.149716675281525,0.100000001490116,0.106066018342972,-0.0923533365130424,0.538210809230804,9.13445663452148,3.11111116409302,0.341227769851685,0.0312913693487644,8.66446208953857,10.2179288864136,0.0707106813788414,-0.00867316219955683,2.22222232818604
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.127777829766273,1.0,0.0,0.0,12.2173748016357,0.0,3.30192732810974,0.0,0.0,1.80055010318756,,0.0,0.737086653709412,4.85276556015015,289.089996337891,0.0614824593067169,0.587785661220551,2.60245728492737,2.49464178085327,-0.471382975578308,1.51746463775635,53.5998229980469,5.55765581130981,0.818833470344543,0.367950886487961,36.3745613098145,51.1480140686035,1.41261446475983,-0.305433213710785,3.49519896507263
-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%2C1-2H3,0.101094111800194,0.0,0.595275402069092,0.333333343267441,13.8193988800049,0.200000002980232,7.00029993057251,0.0,0.0,3.34349370002747,,3.0,0.769944190979004,3.87579941749573,790.119995117188,0.159043774008751,0.699753224849701,1.84699952602386,2.5528392791748,-0.46362242102623,1.79836523532867,51.3207092285156,7.08692455291748,1.00670182704926,0.349033504724503,39.8184700012207,55.7024345397949,1.37206614017487,-0.345245897769928,4.34567880630493
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,-0.192828223109245,0.0,1.62865054607391,1.0,7.78142642974854,0.0,1.0,0.0,0.0,2.43428707122803,,4.0,0.489183604717255,4.37070941925049,352.059997558594,0.341446727514267,0.324301987886429,2.93629193305969,3.81399273872375,-0.0540415570139885,2.05656957626343,27.3533821105957,2.75,0.98984706401825,0.0306772291660309,28.9047393798828,34.2243843078613,1.28307926654816,-0.144587486982346,1.70132327079773
-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%29,0.0127077400684357,0.0,0.0,3.53277564048767,8.82332038879395,0.0,1.98270320892334,0.5,1.0,1.18972265720367,41.8199996948242,0.0,0.916679680347443,1.60915231704712,494.040008544922,0.043919637799263,0.300720065832138,0.483002573251724,0.584433495998383,-0.249794781208038,0.538180232048035,23.6216793060303,5.77777767181396,0.276656687259674,0.169149279594421,17.2803840637207,24.7814311981201,0.540044903755188,-0.0679980739951134,4.88888883590698
-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%2C1-2H3,0.014423456043005,0.0,0.0,6.21063280105591,11.1448211669922,0.0,0.793700516223907,0.0,0.0,0.89516818523407,45.6100006103516,1.0,0.512072622776031,3.53200483322144,784.039978027344,0.0511388927698135,0.237367153167725,1.14199006557465,1.40148568153381,-0.187085449695587,1.39078009128571,30.9749641418457,7.34999990463257,0.839963138103485,0.143806740641594,22.121955871582,31.1289596557617,0.530440151691437,-0.082731194794178,4.81663513183594
-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,-0.578171849250793,0.0,0.512992799282074,5.29627513885498,11.3802108764648,0.0,4.32963848114014,2.3292121887207,0.0,1.03224515914917,78.9000015258789,3.0,0.85690426826477,2.26876330375671,916.059997558594,0.0277777779847383,0.850766003131866,0.571114242076874,0.732654929161072,-0.526425659656525,0.817119419574738,24.6468143463135,9.84959983825684,0.387391597032547,0.116195566952229,22.9888286590576,30.31223487854,0.286596477031708,0.202155575156212,6.11999988555908
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.226417884230614,0.0,3.1143274307251,1.5,7.25409173965454,0.0,0.0,0.0,0.0,1.5,,6.0,0.468774735927582,1.6722936630249,231.119995117188,0.0424264073371887,0.263083457946777,0.654698491096497,0.652071237564087,-0.214691951870918,0.667389750480652,21.8067417144775,5.36507940292358,0.266233772039413,0.38452285528183,20.3978710174561,28.7212791442871,0.400000005960464,-0.391737699508667,3.5
-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,-0.0218615140765905,0.0,0.0,4.68483638763428,8.60305976867676,1.14471423625946,3.30192732810974,0.0,0.0,0.666666686534882,,0.0,0.688822329044342,3.66204619407654,659.039978027344,0.215128555893898,0.195644080638885,0.851616382598877,1.36096084117889,-0.12717941403389,1.62337851524353,21.2077178955078,3.86776852607727,1.03595471382141,-0.0122238481417298,20.3366813659668,27.4727191925049,0.34552201628685,0.0627132728695869,1.75999999046326
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,-0.0335905402898788,0.0,0.16666667163372,0.0,9.33009624481201,0.333333343267441,1.31037068367004,0.70710676908493,1.0,0.981125235557556,99.7900009155273,1.0,0.722450256347656,1.8198299407959,494.070007324219,0.0,0.500825941562653,0.739745199680328,0.80246776342392,-0.35731640458107,0.480935782194138,23.5311241149902,7.3125,0.123080663383007,0.0755857601761818,18.8864231109619,23.3808555603027,0.447005808353424,0.117517948150635,5.48096895217896
-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%29,0.212169349193573,0.0,0.090909093618393,3.96540641784668,13.4924612045288,1.67667174339294,4.32350397109985,0.852802872657776,2.0,1.48803389072418,185.960006713867,0.0,0.573003888130188,2.47907018661499,834.099975585938,0.0248451996594667,0.74254035949707,0.662158608436584,0.850423991680145,-0.68756365776062,0.95037716627121,38.7933349609375,10.7142858505249,0.393195003271103,0.554872155189514,28.6616039276123,41.601375579834,0.479077249765396,-0.386142015457153,7.90842866897583
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.0,0.0,0.0,0.0,17.0699996948242,1.0,0.6674565076828,0.0,7.01000022888184,0.0,0.156959161162376,0.0,0.0,-0.0784795805811882,0.0,2.77446913719177,0.0,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.121190220117569,1.0,0.0,0.75,13.4536924362183,0.0,0.0,0.0,0.0,2.48743677139282,110.959999084473,0.0,0.710717618465424,8.61229228973389,1015.05999755859,0.0,0.323013633489609,4.59107398986816,7.70150947570801,-0.255111306905746,5.30291700363159,40.5826110839844,6.55401659011841,5.70128536224365,0.203384175896645,36.3139381408691,52.6656303405762,4.52800750732422,-0.193389430642128,7.875
-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%2C1-2H3,0.0452958308160305,0.0,2.07621812820435,13.2283449172974,15.1030654907227,0.0,4.64039134979248,1.43587291240692,0.0,1.56771421432495,94.5800018310547,5.0,0.672070503234863,3.82730865478516,1850.07995605469,0.0418704636394978,0.386456578969955,0.750617384910583,0.984640419483185,-0.135092437267303,1.68630254268646,31.3667907714844,13.2231407165527,1.02587997913361,-0.0165358185768127,29.5425109863281,38.6448822021484,0.420629739761353,-0.00755815440788865,8.71005916595459
-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,-0.260594606399536,0.0,6.59288120269775,1.0,19.0305862426758,0.0,33.2407188415527,0.0,6.0,4.28878307342529,201.850006103516,3.0,0.798093438148499,7.38569402694702,2359.1201171875,0.275249153375626,0.962012469768524,4.47846221923828,7.35136604309082,-0.161313682794571,4.43105220794678,49.4029502868652,8.79084300994873,2.89141702651978,-0.00809720903635025,42.6053047180176,73.2652435302734,2.07464027404785,-0.364670753479004,3.51734066009521
\ No newline at end of file
+SMILES,ATSc4,Kier3,khs.sOH,khs.dsssP,MDEO-11,VP-5,VP-6,TopoPSA,ATSc1,VPC-4,ATSm1,ATSc3,ATSm2
+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%2C4-6H2,0.0842152461409569,3.12244892120361,0.0,0.0,0.0,2.58812427520752,1.76239788532257,,0.422011852264404,2.23521614074707,80.5380325317383,-0.0625816434621811,33.411247253418
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0430801846086979,2.75,0.0,0.0,0.0,1.93499660491943,1.09885156154633,,0.197275653481483,1.33956229686737,14.7199764251709,-0.022059790790081,15.9971113204956
+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,0.0800458118319511,3.27662110328674,,,0.0,1.83735752105713,1.0295535326004,20.2299995422363,0.276212781667709,3.2610764503479,59.3382377624512,-0.105688974261284,31.0907783508301
+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,-0.346795171499252,10.2083330154419,3.0,0.0,0.381571412086487,2.0487334728241,1.23961889743805,163.119995117188,0.998324871063232,1.17988204956055,43.2145195007324,0.51707923412323,39.6578788757324
+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,-0.0138863427564502,2.65927982330322,0.0,0.0,0.25,2.69017839431763,1.70590054988861,62.6800003051758,0.508817732334137,5.94472932815552,56.8876953125,-0.0395347066223621,31.5867538452148
+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,-0.405190736055374,3.70370364189148,0.0,0.0,0.0,0.649015843868256,0.399184584617615,,0.364419013261795,0.36317178606987,22.5126934051514,0.368721663951874,16.6135902404785
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.202839002013206,3.70370364189148,1.0,0.0,0.5,0.64647251367569,0.354987353086472,46.5299987792969,0.430065751075745,0.649613857269287,30.7489147186279,-0.18852624297142,18.2318420410156
+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,-0.0769924074411392,4.06559991836548,0.0,0.0,0.814325273036957,2.25339484214783,1.35009622573853,,0.678459644317627,2.23980665206909,38.0917510986328,-0.0147260650992393,37.5815582275391
+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,-0.0091674504801631,5.79561042785645,0.0,0.0,1.44224953651428,1.95818734169006,1.12224113941193,71.5199966430664,0.557290196418762,1.81182384490967,45.8987693786621,0.0411930680274963,36.3236694335938
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.0071904007345438,2.84444451332092,0.0,0.0,0.0,0.535497665405273,0.243633925914764,9.22999954223633,0.151841133832932,0.313275456428528,11.7744693756104,0.00200196006335318,11.6641836166382
+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,-0.035453774034977,10.053539276123,0.0,0.0,0.200000002980232,2.07339024543762,1.06930863857269,52.5999984741211,0.544975399971008,1.36898148059845,31.0978755950928,0.196051120758057,29.9925518035889
+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%2C1H3,0.0612847097218037,4.15879011154175,0.0,0.0,0.0,2.63785648345947,1.59174394607544,,0.698850095272064,2.60053944587708,79.9714202880859,0.0519969090819359,34.6786918640137
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.119563356041908,2.66666674613953,2.0,0.0,0.5,0.0,0.0,40.4599990844727,0.341715097427368,1.19230616092682,31.687198638916,-0.170003339648247,12.5193958282471
+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,-0.682976067066193,6.84297513961792,1.0,0.0,0.94494080543518,1.7058641910553,0.910924196243286,,0.883558392524719,1.30600559711456,45.5127906799316,0.523445844650269,41.0039138793945
+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%2C11-15H2,0.0597036592662334,5.7619047164917,0.0,0.0,0.0,2.08001637458801,1.14152884483337,,0.433755367994308,1.15266513824463,27.3564777374268,-0.0241902191191912,28.2433586120605
+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,-0.193633466959,5.26748991012573,0.0,1.0,0.5,1.36853063106537,0.787162601947784,103.730003356934,0.454891264438629,1.58301293849945,34.0105018615723,0.308358460664749,33.4600944519043
+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,-0.103439927101135,4.6094183921814,0.0,0.0,0.0,1.76588320732117,0.955172955989838,26.2999992370605,0.867011725902557,2.95671677589417,46.7760009765625,0.00934505928307772,35.0205078125
+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,-0.324326545000076,2.27555561065674,1.0,0.0,0.94494080543518,2.40812182426453,1.54974961280823,,0.480063945055008,1.73547291755676,23.1854400634766,-0.0201221220195293,23.0766162872314
+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%29,0.0456334538757801,2.88000011444092,1.0,0.0,0.650697648525238,1.07149112224579,0.590678095817566,,0.539413750171661,2.35481786727905,22.4033718109131,0.011766810901463,21.99338722229
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,-0.0235239528119564,1.171875,0.0,0.0,0.0,1.63940167427063,0.989389538764954,,0.145797193050385,1.27638912200928,20.2077178955078,0.0696611776947975,19.5304851531982
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,-0.193221598863602,3.0,0.0,0.0,0.0,0.0,0.0,59.0,0.465965896844864,0.20412415266037,13.9738206863403,0.371464520692825,12.9699382781982
+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%2C1H3,0.123690098524094,3.85484838485718,1.0,0.0,0.333333343267441,1.59427058696747,0.945567429065704,46.5299987792969,0.428665369749069,1.5047060251236,38.7489128112793,-0.0870365798473358,27.2318420410156
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,-0.00100874260533601,2.26843094825745,,,0.0,0.861140131950378,0.345625728368759,20.2299995422363,0.0548681356012821,0.491756230592728,13.7744693756104,-0.00858548190444708,14.3320922851562
+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,-0.0716546773910522,3.27272725105286,1.0,0.0,0.0,0.64602142572403,0.362743228673935,41.8199996948242,0.2834792137146,1.13498711585999,15.9089260101318,0.193345576524734,15.3286466598511
+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,-0.175473555922508,3.22560000419617,1.0,0.0,0.0,1.0059118270874,0.732898950576782,,0.280997186899185,2.49291849136353,23.3421745300293,0.231188908219337,20.1949462890625
+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,-0.0877036303281784,3.5,1.0,0.0,0.0,0.854770064353943,0.55296003818512,67.120002746582,0.299844205379486,1.44158387184143,23.036678314209,0.20555567741394,19.6682167053223
+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%29,0.110904671251774,5.9903998374939,1.0,0.0,0.200000002980232,1.63872146606445,0.856932818889618,62.1300010681152,0.423524558544159,2.16961765289307,30.0433826446533,-0.0263460818678141,30.1869125366211
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,-0.000209629492019303,1.70414197444916,1.0,0.0,0.0,0.32458508014679,0.0909610167145729,72.2699966430664,0.09298737347126,0.342518478631973,10.4944448471069,-0.0267242919653654,9.66446208953857
+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%2C1-3H3,0.114303968846798,4.4963264465332,0.0,0.0,0.0,1.24813079833984,0.681388914585114,,0.467361837625504,1.63339912891388,30.3416557312012,-0.0536391399800777,25.1389274597168
+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,-0.0421551801264286,3.19113564491272,0.0,0.0,0.0,1.58332753181458,0.923632979393005,,0.554324805736542,1.81168293952942,40.0660972595215,0.0519745349884033,26.4794769287109
+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,-0.266479015350342,3.81096410751343,1.0,0.0,0.94494080543518,0.836329340934753,0.424434900283813,110.360000610352,0.446834176778793,0.914551973342896,24.9456043243408,0.282069772481918,25.2246952056885
+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,-0.0387717559933662,4.54321002960205,1.0,0.0,0.25,2.33010578155518,1.30397474765778,26.0200004577637,0.530870735645294,2.01674127578735,52.1271514892578,0.0137826073914766,35.8764953613281
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0910447984933853,2.0,1.0,0.0,0.0,0.224254429340363,0.055412694811821,,0.282010853290558,0.184552550315857,10.8544330596924,-0.139307796955109,10.1630182266235
+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,-0.375981628894806,5.48096895217896,1.0,1.0,0.16666667163372,0.351152956485748,0.093300461769104,87.1600036621094,0.707244455814362,0.567122519016266,23.8827476501465,0.625794887542725,24.4017448425293
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,-0.015347714535892,3.0,1.0,0.0,0.5,0.0,0.0,37.2999992370605,0.19309838116169,0.229144126176834,7.54893827438354,0.0317592620849609,5.66418409347534
+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,-0.00748017523437738,4.85492658615112,0.0,0.0,0.25,1.88280165195465,0.90139901638031,67.870002746582,0.590445935726166,1.6135162115097,31.8178520202637,0.0550541058182716,33.8510971069336
+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%2C1-2H3,0.194837480783463,7.77520656585693,0.0,0.0,1.19526600837708,1.63108313083649,0.844091057777405,95.9700012207031,1.03656268119812,1.52536106109619,49.0001564025879,0.0704896375536919,39.6269454956055
+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,-0.214574784040451,7.37279987335205,0.0,1.0,0.200000002980232,3.24008440971375,1.84157657623291,138.259994506836,0.866661727428436,4.71259880065918,41.552734375,0.359758257865906,38.9669189453125
+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,-0.322976619005203,6.11248207092285,0.0,0.0,0.474957138299942,2.83736801147461,1.75611245632172,,1.50276494026184,2.29267644882202,54.7201347351074,0.592566967010498,47.707202911377
+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,-0.780903875827789,5.9903998374939,1.0,0.0,1.42381393909454,1.67014670372009,0.798663198947906,149.059997558594,0.9834765791893,1.61584210395813,39.5745086669922,0.859729170799255,40.5504531860352
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.0821291282773018,3.27272725105286,0.0,0.0,0.0,0.900659799575806,0.289362192153931,20.3099994659424,0.251544624567032,0.842932224273682,22.8472099304199,-0.0649284422397614,16.7823848724365
+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%29,0.153265193104744,3.70370364189148,1.0,0.0,0.5,0.62962019443512,0.338086396455765,46.5299987792969,0.397545427083969,0.613013684749603,23.0361614227295,-0.149943381547928,16.2801055908203
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.165720090270042,2.25,1.0,0.0,0.721124768257141,0.458048462867737,0.147138029336929,83.870002746582,0.329452127218246,0.610594511032104,15.4033708572388,-0.0802217423915863,14.4361352920532
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.00224458891898394,3.0,,,0.0,0.78468644618988,0.286372244358063,12.0299997329712,0.0349450334906578,0.27578341960907,13.3599882125854,-0.00495727034285665,14.3323707580566
+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,-0.154609903693199,4.5211181640625,1.0,0.0,0.0,1.30102252960205,0.637437582015991,,0.653690218925476,1.84633195400238,28.7750473022461,0.308598518371582,26.4063720703125
+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%2C1-2H3,0.209552764892578,7.77520656585693,0.0,0.0,1.19526600837708,1.62229692935944,0.777594983577728,95.9700012207031,1.03641247749329,1.51725947856903,49.0001564025879,0.0694577023386955,39.6269454956055
+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,-0.0837278589606285,5.05785131454468,1.0,0.0,0.16666667163372,1.53277182579041,0.855477392673492,52.9000015258789,0.409995883703232,1.15082085132599,29.98166847229,0.0765572935342789,23.4468479156494
+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%2C1-6H3,0.126548826694489,5.86419773101807,0.0,0.0,0.0,2.00089740753174,1.47243213653564,,0.264223396778107,2.30519413948059,23.1344566345215,-0.121629260480404,24.1627388000488
+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,-0.34142929315567,4.81663513183594,0.0,0.0,0.0,0.838843941688538,0.592630088329315,84.2699966430664,0.453916877508163,0.906518399715424,25.8726825714111,0.345910608768463,19.7797756195068
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.112907931208611,7.03999996185303,0.0,1.0,0.0,4.66457080841064,3.33097386360168,110.959999084473,0.323851048946381,3.29203581809998,39.5826110839844,0.179173097014427,35.3139381408691
+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%29,0.110887348651886,6.26086950302124,0.0,0.0,0.200000002980232,1.67344260215759,0.956637501716614,49.4099998474121,0.322954326868057,2.01114583015442,28.268913269043,-0.0327445641160011,28.5227279663086
+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,-0.153221637010574,6.57439422607422,2.0,0.0,0.125,1.01166152954102,0.466844409704208,83.6399993896484,0.545628249645233,0.624083042144775,25.8178520202637,0.366854697465897,25.6572933197021
+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%2C1H3,0.193350970745087,9.33333301544189,3.0,0.0,1.18558597564697,1.71282732486725,0.997945070266724,,0.743053436279297,0.792209148406982,28.6468143463135,-0.271552234888077,26.6567363739014
+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,-0.537240862846375,4.79500532150269,0.0,1.0,0.0,1.20343482494354,0.83614456653595,,0.630293905735016,2.28161263465881,34.1815376281738,0.608582198619843,34.3502769470215
+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%2C1-3H3,0.0168191213160753,5.5,0.0,0.0,0.0,1.35917091369629,0.665517926216125,57.1199989318848,0.578891754150391,1.01732325553894,26.4578647613525,-0.0486200042068958,26.7122039794922
+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,-0.573728740215302,4.89795923233032,0.0,1.0,0.0,1.13548028469086,0.719065248966217,,0.703675091266632,1.9523332118988,33.596019744873,0.528901278972626,33.5159034729004
+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,-0.133871123194695,9.91735553741455,1.0,0.0,0.0,0.400243699550629,0.178874224424362,45.060001373291,0.393509566783905,0.281341820955276,15.2689142227173,0.228386446833611,13.8272018432617
+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%2C3-6H2,0.185668662190437,5.01760005950928,2.0,0.0,0.890898704528809,0.820564091205597,0.435204148292542,95.8600006103516,0.452524721622467,0.482632219791412,21.592321395874,-0.201133251190186,19.9338550567627
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,-0.00359984207898378,1.24099719524384,0.0,0.0,0.0,1.49891066551208,0.654291927814484,79.9300003051758,0.0788777470588684,1.08230459690094,22.6154937744141,0.0322421565651894,16.3417263031006
+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,-0.249364987015724,1.27999997138977,0.0,0.0,0.0,4.55907297134399,3.02201986312866,,0.576154470443726,9.08245372772217,73.7276840209961,0.220078513026237,41.0438079833984
+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,-0.195908635854721,6.25,1.0,0.0,1.42381393909454,1.62744808197021,0.92382663488388,144.960006713867,0.937405407428741,1.5876008272171,40.2145195007324,0.329416751861572,42.0518951416016
+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,-0.496214866638184,5.25,0.0,1.0,0.0,2.78211879730225,1.99843728542328,,0.847825825214386,2.61995220184326,40.7304763793945,0.409922629594803,41.3741683959961
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0446662381291389,6.25,1.0,0.0,0.0,0.196669667959213,0.120067939162254,79.4800033569336,0.290997445583344,1.82388865947723,20.3966674804688,0.0626395270228386,16.0557765960693
+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,-0.255518347024918,2.55999994277954,1.0,0.0,0.25,1.46216881275177,0.949123322963715,,0.409628808498383,2.73846316337585,26.1166439056396,0.284503877162933,23.6932239532471
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,,0.0,0.0,1.5,0.0,0.0,57.2000007629395,0.193335801362991,0.0,49.5814971923828,0.0483339503407478,26.5859260559082
+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,-0.0349917598068714,5.0,0.0,0.0,1.44224953651428,1.37451136112213,0.86203408241272,80.3099975585938,0.174059242010117,2.04905915260315,25.1778411865234,-0.068744421005249,23.878604888916
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,-0.377963572740555,3.76923084259033,0.0,1.0,0.0,2.86309313774109,2.40738558769226,,0.716129004955292,4.84628915786743,43.8515243530273,0.404795527458191,40.168758392334
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,-0.00238554505631328,2.21453285217285,0.0,0.0,0.0,0.483134061098099,0.205387279391289,44.4799995422363,0.322332561016083,0.428021252155304,12.9089260101318,-0.0237864553928375,12.494553565979
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0,3.0,3.0,0.0,0.908560276031494,0.0,0.0,60.689998626709,0.285273432731628,0.115470051765442,8.32340717315674,-0.142636716365814,5.99627590179443
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,-0.000300812884233892,2.47933888435364,0.0,0.0,0.0,0.984832167625427,0.444089740514755,0.0,0.0253396593034267,0.582054376602173,20.7127532958984,-0.00412112940102816,15.9517374038696
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,-0.139732643961906,1.70414197444916,0.0,0.0,0.0,1.30242133140564,0.48155152797699,,0.190474957227707,1.64162218570709,21.9754829406738,0.204911604523659,15.0064668655396
+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%2C1-2H3,0.0960428789258003,8.56123638153076,0.0,0.0,0.0,2.0341055393219,1.02680778503418,68.5500030517578,0.85607236623764,1.62817847728729,39.4619522094727,0.110706396400928,38.6543998718262
+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,-0.0706994757056236,5.23497915267944,1.0,0.0,0.0,1.91517984867096,1.04157376289368,35.8300018310547,0.228339523077011,1.20494639873505,32.2071990966797,0.16498389840126,28.1147556304932
+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%2C1-3H3,0.0457729212939739,5.43751811981201,0.0,0.0,0.0,2.39987826347351,1.27447426319122,26.2999992370605,0.583863437175751,3.09238886833191,42.767822265625,0.0362757034599781,35.6933670043945
+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,-0.165257200598717,2.24000000953674,1.0,0.0,0.5,1.15106785297394,0.612984657287598,50.189998626709,0.339297860860825,1.02386450767517,32.3344345092773,-0.00148902332875878,20.9000301361084
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,-0.241101905703545,3.49519896507263,0.0,1.0,0.0,1.7229015827179,0.954301357269287,69.5899963378906,0.504551112651825,2.77381730079651,53.2398338317871,0.310848027467728,36.0421905517578
+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%2C1-3H3,0.0220525972545147,4.79500532150269,0.0,0.0,0.5,2.41595697402954,1.37274444103241,74.3000030517578,0.416964501142502,2.97250461578369,50.4519729614258,0.250029951334,37.1067924499512
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,2.25,0.0,0.0,0.0,0.829344630241394,0.320750147104263,0.0,0.0,0.38490018248558,12.0,0.0,13.0
+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,-0.0523757971823215,3.19113564491272,0.0,0.0,0.5,2.29146075248718,1.36948323249817,42.5200004577637,0.269040733575821,2.61526226997375,57.5277061462402,-0.0105730900540948,36.2593193054199
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,-0.0119623141363263,0.979591846466064,0.0,0.0,0.0,0.0441941730678082,0.0,59.939998626709,0.143685355782509,0.0754441767930984,7.43995237350464,0.0580769814550877,7.19091415405273
+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%2C1-4H3,0.105088397860527,5.25,0.0,0.0,0.200000002980232,1.75979053974152,0.862528026103973,46.6100006103516,0.47928249835968,1.55912888050079,26.6833953857422,0.0442177765071392,26.8269233703613
+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,-0.321390956640244,4.48753452301025,0.0,0.0,0.0,2.27676701545715,1.34954237937927,,0.344526380300522,1.69068372249603,28.9821853637695,0.348924964666367,27.0011444091797
+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,-0.275440156459808,5.26748991012573,0.0,1.0,0.16666667163372,0.703836143016815,0.260260671377182,74.879997253418,0.790020704269409,1.36288523674011,35.5955009460449,0.554194211959839,30.5196666717529
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-0.00685753207653761,2.72108840942383,,,1.44224953651428,0.545857548713684,0.23871710896492,68.2799987792969,0.115718580782413,0.642356038093567,16.8178520202637,-0.00726375402882695,15.5462341308594
+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,-0.179456248879433,2.65927982330322,0.0,0.0,0.25,1.15123641490936,0.687051653862,,0.511789619922638,1.50785207748413,36.1089019775391,0.205278247594833,24.7303981781006
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,-0.0625985562801361,2.99432897567749,0.0,0.0,0.200000002980232,0.636608183383942,0.255171269178391,52.5999984741211,0.562051951885223,0.529799103736877,17.0978755950928,0.231138527393341,15.9925518035889
+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,-0.524561107158661,3.48559665679932,0.0,0.0,0.57235711812973,2.60080742835999,1.26147377490997,,0.584840416908264,2.71335363388062,27.4578647613525,0.391086637973785,28.1590156555176
+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,-0.032525472342968,6.54934597015381,,,0.200000002980232,0.969862282276154,0.51934140920639,52.5999984741211,0.545336365699768,0.505391359329224,23.0978755950928,0.193818584084511,21.9925518035889
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,-7.63912903494202e-05,2.0,,,0.0,0.478822350502014,0.165337100625038,0.0,0.00105927919503301,0.636894524097443,9.0,-0.000321628234814852,9.0
+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,-0.323000848293304,4.15879011154175,0.0,1.0,0.25,5.38505029678345,3.0725269317627,,0.660801112651825,4.62140369415283,52.0765380859375,0.348392695188522,46.0888442993164
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-0.0553342513740063,1.5625,,,0.0,0.860857665538788,0.383553832769394,20.2299995422363,0.226349651813507,2.30384564399719,51.3382377624512,-0.111216224730015,22.0907783508301
+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,-0.0253239423036575,8.04432106018066,0.0,0.0,0.0,2.14270162582397,1.32538497447968,,0.371731102466583,0.696404218673706,41.1094207763672,0.0709676966071129,32.9799423217773
+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%2C1-3H3,0.173260554671288,4.02337455749512,0.0,0.0,0.0,1.35410368442535,0.606803238391876,29.5400009155273,0.351166874170303,1.15595817565918,21.9089260101318,-0.0768917500972748,22.4948310852051
+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%2C1-2H3,0.278423577547073,5.75778532028198,0.0,0.0,0.0,2.1231734752655,1.13411295413971,,0.711455285549164,1.4532151222229,38.1706161499023,-0.0707837417721748,33.7749366760254
+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%2C1-4H3,0.173467963933945,4.23140478134155,0.0,0.0,0.0,1.62706816196442,0.77486264705658,29.5400009155273,0.434747338294983,1.34450352191925,28.6216793060303,-0.0808344781398773,22.446569442749
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,-0.281187504529953,4.15224933624268,0.0,1.0,0.0,0.728197395801544,0.27329483628273,54.5699996948242,0.739598512649536,5.41833448410034,123.689979553223,0.540416538715363,37.9461097717285
+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%2C1-2H3,0.16561795771122,5.82579278945923,0.0,0.0,0.0,2.31452298164368,1.10724103450775,59.3199996948242,0.631684482097626,2.49684023857117,48.6109466552734,-0.061634935438633,37.3119049072266
+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,-0.441376090049744,4.05000019073486,1.0,0.0,0.696238338947296,1.28845059871674,0.822535634040833,,0.574943542480469,1.27205157279968,39.8288803100586,0.399855703115463,28.2292327880859
+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,-0.362432897090912,5.47919130325317,0.0,1.0,0.0,1.54264938831329,0.986797273159027,95.370002746582,0.543546617031097,1.90711963176727,33.8215484619141,0.413914769887924,33.8517189025879
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,-0.0109102427959442,3.96000003814697,0.0,1.0,0.0,3.38220000267029,1.82041966915131,76.4300003051758,0.152647241950035,5.49251508712769,32.6803894042969,0.0125428251922131,31.7858638763428
+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%29,0.0325915552675724,3.49519896507263,1.0,0.0,0.0,1.46519470214844,0.568450570106506,,0.322891980409622,0.94354808330536,24.036678314209,-0.0672471523284912,21.6682167053223
+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,-0.146106049418449,3.80580282211304,1.0,0.0,0.94494080543518,2.84948754310608,1.86750531196594,,0.659746408462524,2.15444278717041,30.9054145812988,-0.129058614373207,32.0737266540527
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0812335163354874,1.64828300476074,0.0,0.0,0.0,2.56391787528992,1.51187324523926,,0.162430375814438,1.10406935214996,14.7199764251709,-0.0609587766230106,16.9971122741699
+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%2C1-2H3,0.129028648138046,4.30839014053345,1.0,0.0,0.333333343267441,1.94318199157715,1.28193199634552,46.5299987792969,0.402813315391541,1.93664383888245,110.83959197998,-0.100788466632366,35.6337203979492
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,-0.412969946861267,5.48096895217896,0.0,1.0,0.16666667163372,0.340150713920593,0.0879847630858421,80.870002746582,0.831988573074341,0.552688717842102,24.2972278594971,0.666885256767273,24.7335586547852
+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,-0.029239559546113,19.0588226318359,0.0,0.0,0.0,1.3459450006485,0.863338470458984,88.1999969482422,0.376236647367477,0.109956599771976,22.6289024353027,0.106714904308319,20.6610164642334
+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,-0.150567620992661,3.75308632850647,0.0,0.0,0.16666667163372,1.94815766811371,0.93906831741333,43.3699989318848,0.415267020463943,2.77576041221619,24.3234062194824,0.0566780343651772,24.3283672332764
+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%2C1-2H3,0.0263792183250189,8.09951305389404,0.0,0.0,0.0,1.24787724018097,0.628140270709991,57.6500015258789,0.888810396194458,0.878164649009705,34.963996887207,0.0494445040822029,32.4023704528809
+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,-0.673881828784943,6.77953815460205,1.0,0.0,1.42381393909454,1.61581027507782,0.833499372005463,,0.927502512931824,1.43145215511322,46.9272727966309,0.595542311668396,42.0036354064941
+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,-0.682878851890564,6.26086950302124,1.0,0.0,1.42381393909454,1.64937102794647,0.816033720970154,,0.958904266357422,1.44807934761047,38.5745086669922,0.756403386592865,39.3842658996582
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.033585824072361,2.53439998626709,0.0,0.0,0.0,1.0926661491394,0.547699630260468,38.0499992370605,0.0859493538737297,0.559204041957855,14.7199764251709,-0.0379227101802826,15.498556137085
+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,-0.0509561449289322,4.41145849227905,0.0,0.0,0.0,2.46219682693481,1.35810506343842,,0.490348100662231,1.70571434497833,29.640588760376,-0.0114829326048493,28.5760021209717
+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%2C1H3,0.0102788805961609,5.49702548980713,0.0,0.0,0.5,1.3685896396637,0.679407715797424,52.5999984741211,0.622854709625244,1.14801645278931,39.6767501831055,-0.046412356197834,31.2985782623291
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.185315892100334,3.59183669090271,1.0,0.0,0.5,0.772702872753143,0.340672612190247,,0.544802665710449,1.00232315063477,39.8216552734375,-0.126059740781784,21.5159511566162
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.0723711773753166,1.85950410366058,4.0,0.0,2.35033822059631,0.387654721736908,0.139851212501526,,0.63394683599472,0.61109459400177,16.6468143463135,-0.218943372368813,14.3246440887451
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,-0.0614637583494186,1.99111115932465,1.0,0.0,0.5,0.355156183242798,0.104194834828377,63.3199996948242,0.215010762214661,0.373803436756134,11.9089260101318,0.0243179220706224,10.8303689956665
+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%2C1H3,0.0936954021453857,5.25,0.0,0.0,1.44224953651428,1.75879836082458,1.10155487060547,71.5199966430664,0.4652219414711,1.214390873909,32.6839714050293,0.0224138014018536,29.7901458740234
+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%29,0.109528243541718,3.22560000419617,1.0,0.0,0.5,0.595783889293671,0.308638602495193,,0.615800738334656,1.02563977241516,34.9709358215332,-0.140970304608345,21.312183380127
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0010634494246915,1.79999995231628,,,0.0,0.440440118312836,0.095069095492363,26.0200004577637,0.0410009883344173,0.329329013824463,16.0727424621582,-0.00201437715440989,10.1179227828979
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.00477159349247813,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0143147800117731,16.2994041442871,448.554656982422,-0.00715739000588655,43.2636795043945
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.128975421190262,2.24000000953674,0.0,0.0,0.0,0.912188827991486,0.44832056760788,,0.46637150645256,1.10687875747681,17.3234062194824,-0.0797488838434219,17.6604595184326
+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,-0.253435164690018,3.37035131454468,5.0,0.0,5.04098844528198,4.17581415176392,2.8578634262085,181.619995117188,0.846275269985199,4.17410087585449,38.9157295227051,-0.084120087325573,38.321475982666
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,-0.0394734553992748,5.33333349227905,1.0,0.0,0.5,0.0,0.0,70.0,0.383322209119797,0.079056940972805,13.9738206863403,0.191814437508583,12.6378469467163
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,-0.0693128257989883,5.32544374465942,0.0,0.0,0.0,1.05626559257507,0.499101728200912,45.6100006103516,0.208221346139908,0.577858865261078,19.2622108459473,0.14406281709671,15.1702184677124
+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%2C1-4H3,0.0899641513824463,4.9886622428894,0.0,0.0,1.44224953651428,1.3601850271225,0.729861319065094,71.5199966430664,0.463155657052994,1.78220582008362,31.6839733123779,0.00787213258445263,27.7901458740234
+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,0.012772997841239,3.98615908622742,0.0,0.0,0.0,1.95020616054535,1.02205514907837,0.0,0.181655734777451,2.37673115730286,57.5637664794922,-0.0154476864263415,29.7586860656738
+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,-0.261385858058929,2.20415234565735,0.0,0.0,0.94494080543518,1.39613258838654,0.823575437068939,,0.341001242399216,1.65964698791504,25.1711368560791,0.276938706636429,27.1703758239746
+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,-0.0492792539298534,5.51770114898682,0.0,0.0,0.0,2.11736416816711,0.959482610225677,35.5299987792969,0.394652277231216,2.22246408462524,28.3234062194824,0.0654188469052315,29.6604595184326
+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,-0.295625060796738,2.53439998626709,1.0,0.0,0.0,0.795491576194763,0.39181986451149,,0.402431428432465,0.483388423919678,16.6289024353027,0.360863924026489,16.99338722229
+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,-0.718420326709747,5.5,1.0,0.0,0.94494080543518,1.45293772220612,0.72405070066452,,0.707091867923737,1.56691825389862,41.7383232116699,0.618896842002869,37.339729309082
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,-0.00718582887202501,3.70370364189148,1.0,0.0,0.16666667163372,0.562857329845428,0.239338234066963,46.5299987792969,0.326969474554062,0.327908039093018,15.3234071731567,0.0776524692773819,14.3283681869507
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.222923904657364,0.0,29.6403045654297,0.0624099485576153,10.4369974136353
+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,-0.0835680961608887,4.42361116409302,1.0,0.0,0.0,0.630167424678802,0.270296722650528,35.8300018310547,0.468754917383194,0.73736035823822,22.0005779266357,0.24727563560009,18.9083728790283
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,-0.118126168847084,6.12244892120361,0.0,1.0,0.0,2.96262621879578,1.43813097476959,86.7099990844727,0.286580353975296,1.8405876159668,32.4548568725586,0.2088283598423,32.3120613098145
+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,-0.10408503562212,2.40000009536743,0.0,0.0,0.0,1.42742276191711,0.812174081802368,,0.61980938911438,1.15677285194397,23.2730026245117,0.274719446897507,22.9904937744141
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,-0.282145082950592,3.70247936248779,1.0,1.0,0.25,0.354670852422714,0.0,94.0,0.417277187108994,1.01645171642303,24.4615612030029,0.349547892808914,24.2630100250244
+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%29,0.0330509319901466,5.25,1.0,0.0,1.62865054607391,1.30798602104187,0.613401293754578,80.6699981689453,0.671149611473083,1.24337410926819,40.4512176513672,0.0776693597435951,31.2985782623291
+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,-0.0879223123192787,2.76543211936951,1.0,,0.0,0.969816863536835,0.464180260896683,41.8199996948242,0.27905410528183,0.570337891578674,16.9089260101318,0.199997544288635,17.3286457061768
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-0.000310150673612952,1.5,,,0.0,0.31843826174736,0.0727392956614494,0.0,0.0253398139029741,0.218217894434929,14.7127532958984,-0.0041178073734045,8.95173740386963
+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,-0.00525162275880575,3.33615493774414,2.0,0.0,0.409913837909698,7.03657674789429,5.27171230316162,57.5299987792969,0.267301738262177,6.48212814331055,29.3234062194824,-0.0112868472933769,30.9962768554688
+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%2C1-2H3,0.138980746269226,5.75778532028198,0.0,0.0,0.0,1.93850481510162,1.08461558818817,,0.705131709575653,1.32937717437744,38.8905944824219,0.0666452944278717,34.6886711120605
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,-0.225631818175316,2.77777767181396,1.0,1.0,0.333333343267441,0.538121998310089,0.0,65.5699996948242,0.704494714736938,2.17930173873901,43.8865509033203,0.00805314723402262,26.7360820770264
+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,-0.520853102207184,4.48753452301025,2.0,0.0,0.16666667163372,1.29169356822968,0.744679570198059,,0.563475012779236,0.781716525554657,24.7633590698242,0.566846787929535,24.8240356445312
+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%2C1H3,0.163731664419174,5.5,0.0,0.0,1.44224953651428,1.5752956867218,0.927684962749481,71.5199966430664,0.516446053981781,1.13761103153229,39.3967247009277,-0.0224957801401615,29.7418823242188
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.000671955232974142,1.75,0.0,0.0,0.0,0.630813658237457,0.205973982810974,26.0200004577637,0.0189050417393446,1.01162731647491,10.3599882125854,-0.00169519090559334,10.1661853790283
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.274052321910858,0.0,23.4295959472656,0.0760045647621155,9.06704521179199
+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,-0.178412735462189,3.44047069549561,1.0,0.0,0.0,1.93493592739105,1.02913534641266,,0.293274015188217,1.76092565059662,38.9199523925781,0.104362353682518,28.9003086090088
+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,-0.0134287076070905,2.6514048576355,0.0,0.0,0.0,1.13378620147705,0.570277631282806,,0.305003017187119,1.69994032382965,25.6216793060303,-0.0664209350943565,20.5017585754395
+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,-0.154291987419128,2.9512140750885,1.0,0.0,0.94494080543518,3.37702131271362,2.20120310783386,,0.658609807491302,2.77030611038208,30.9054145812988,-0.124323338270187,33.0737266540527
+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%2C1-2H3,0.0335275791585445,2.88000011444092,0.0,0.0,0.0,1.72290027141571,0.924260079860687,,0.121351160109043,1.39080572128296,19.7199764251709,-0.0586581453680992,22.0247287750244
+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%2C1H3,0.0289557874202728,3.5,3.0,0.0,1.43247032165527,0.605089843273163,0.284876465797424,86.9899978637695,0.463748753070831,0.530334234237671,18.8723449707031,0.0160555709153414,16.9925518035889
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,-0.249108284711838,4.07679986953735,0.0,1.0,0.5,1.06243455410004,0.536446928977966,103.730003356934,0.471293717622757,1.95733618736267,32.0105018615723,0.346277505159378,31.4600963592529
+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%2C1-2H3,0.105499461293221,6.28231477737427,0.0,0.0,0.0,1.22076666355133,0.569334506988525,,0.934381783008575,1.1477210521698,40.6767501831055,0.020424934104085,32.3541069030762
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,-0.36782830953598,2.96296286582947,0.0,0.0,0.142857149243355,1.4594361782074,0.593032777309418,52.5999984741211,0.691639840602875,2.17047929763794,51.9488906860352,0.249956741929054,27.7995014190674
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0383387245237827,2.5,2.0,0.0,0.16666667163372,0.497930467128754,0.210006877779961,66.4800033569336,0.177816107869148,0.466365814208984,12.9089260101318,-0.0663744285702705,11.8303689956665
+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%2C10-11H2,0.0801350101828575,3.26326751708984,0.0,0.0,0.0,1.16826987266541,0.582435548305511,,0.332214176654816,0.569417059421539,18.5489387512207,-0.0858616009354591,20.3283672332764
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,-0.027372021228075,2.21453285217285,0.0,0.0,0.5,0.479971617460251,0.19537553191185,60.1599998474121,0.0742227435112,0.607304692268372,13.2689142227173,-0.00794222764670849,12.439302444458
+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,-0.365675359964371,4.26035499572754,0.0,1.0,0.0,3.69557547569275,2.51648759841919,,0.636767864227295,4.10390710830688,50.0765380859375,0.441799938678741,44.4209365844727
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,-0.022533169016242,2.5,1.0,0.0,0.16666667163372,0.431162893772125,0.156356409192085,46.5299987792969,0.335326611995697,0.340111911296844,13.3234071731567,0.0962759256362915,12.3283681869507
+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,-0.253193527460098,6.97887992858887,0.0,1.0,0.0,1.91632831096649,1.23023462295532,98.6900024414062,0.571277439594269,2.24464058876038,37.2360305786133,0.287029683589935,36.5895004272461
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,-0.482667744159698,4.0,0.0,0.0,0.0,0.74420577287674,0.418345719575882,,0.538541257381439,1.23545789718628,19.9888896942139,0.569532632827759,19.6581287384033
+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%2C1H3,0.193350970745087,13.9171600341797,3.0,0.0,1.18558597564697,2.46282744407654,1.52827513217926,,0.743053436279297,0.792209148406982,34.6468124389648,-0.271552234888077,32.6567344665527
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0779091194272041,1.55017304420471,0.0,0.0,0.5,0.252809941768646,0.0864295363426208,63.6399993896484,0.240893259644508,0.681834280490875,12.6289024353027,-0.0305178519338369,12.1040439605713
+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,-0.106204174458981,2.34319519996643,1.0,0.0,0.25,1.31177186965942,0.671682357788086,52.5699996948242,0.38096958398819,2.21879625320435,59.5270042419434,0.146929457783699,21.1477851867676
+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%2C1-2H3,0.150785148143768,5.88000011444092,0.0,0.0,0.0,4.03642845153809,1.77733945846558,59.3199996948242,0.624286234378815,13.1485500335693,205.715759277344,-0.0436582155525684,56.4373474121094
+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,-0.153930246829987,4.0,0.0,0.0,0.5,1.06995296478271,0.524088442325592,,0.336277455091476,0.730402410030365,28.0616321563721,0.141891732811928,22.748140335083
+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,-0.516125321388245,0.473372787237167,0.0,0.0,0.0,13.1021499633789,10.4271688461304,0.0,0.537679433822632,21.6349868774414,105.840286254883,-0.113140396773815,46.4691123962402
+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,-0.378824293613434,4.76470565795898,0.0,1.0,0.0,1.76038193702698,1.07954955101013,,0.564009070396423,1.77220225334167,35.1815376281738,0.47345107793808,36.3778915405273
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,-0.168950691819191,2.02040815353394,0.0,0.0,0.0,0.88941341638565,0.434356480836868,47.5800018310547,0.327585756778717,1.95765221118927,45.5709915161133,-0.0224696286022663,22.1393203735352
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.0193056203424931,6.1875,1.0,0.0,0.0,0.90626209974289,0.160761013627052,79.4800033569336,0.290184408426285,1.29109275341034,22.3966674804688,0.0710713490843773,18.0557765960693
+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%2C1H3,0.000497816887218505,3.92561984062195,0.0,0.0,0.0,4.09958267211914,2.79740881919861,,0.333167254924774,5.32858180999756,30.5519638061523,0.00860782526433468,31.7079105377197
+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,-0.0686454325914383,0.998959422111511,0.0,0.0,0.0,5.9508228302002,4.23353624343872,0.0,0.342368513345718,10.2446041107178,79.7020263671875,-0.11138341575861,35.613899230957
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0260087978094816,2.48828125,0.0,0.0,0.25,1.84061539173126,0.98825889825821,62.6800003051758,0.436678647994995,1.9916273355484,47.1749382019043,0.110318750143051,27.6350154876709
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,-0.00359773938544095,1.5,0.0,0.0,0.0,0.632392168045044,0.0721687823534012,17.0699996948242,0.119860500097275,0.144337564706802,7.77446889877319,-0.0319590643048286,7.33209180831909
+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,-0.173962950706482,3.44047069549561,1.0,0.0,0.0,1.79920256137848,0.89597338438034,,0.331310391426086,1.61544716358185,32.7092437744141,0.098351038992405,27.5303554534912
+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,-0.0434444472193718,5.5,0.0,0.0,0.0,1.4424055814743,0.88371878862381,,0.550151169300079,1.40104818344116,48.767162322998,0.164148956537247,32.1809692382812
+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,-0.53482460975647,6.99768590927124,0.0,0.0,0.0,1.62496542930603,0.768447875976562,103.559997558594,0.930115342140198,1.00851500034332,34.9523086547852,0.297173351049423,35.8197555541992
+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%2C1-3H3,0.024682080373168,4.48753452301025,1.0,0.0,0.0,1.54092633724213,0.964818298816681,,0.286580473184586,2.17145109176636,38.2799415588379,-0.0119691276922822,27.4264812469482
+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%29,0.113941840827465,2.08333325386047,1.0,0.0,0.5,0.694724321365356,0.287960469722748,,0.413994669914246,1.38045263290405,38.4071731567383,-0.121415629982948,20.017951965332
+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,-0.0228299684822559,2.48828125,0.0,0.0,0.25,2.48183035850525,1.46552443504333,62.6800003051758,0.43500217795372,2.3341372013092,47.1749382019043,0.0984530672430992,27.6350154876709
+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,-0.00650922022759914,4.15879011154175,2.0,0.0,0.100000001490116,1.95373404026031,1.36320388317108,40.4599990844727,0.110232055187225,3.18396806716919,24.5489387512207,-0.00921308621764183,24.6641845703125
+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,-0.0905019268393517,7.15856647491455,2.0,0.0,1.85661208629608,2.27375292778015,1.21420633792877,155.050003051758,0.542315006256104,1.63616645336151,43.2212219238281,-0.0739272758364677,43.8993301391602
+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%2C1H3,0.0031556102912873,4.25,1.0,0.0,0.0,1.8343311548233,1.2023104429245,,0.297450453042984,1.6217337846756,37.2799415588379,-0.0125471195206046,26.4264812469482
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,0.0203751716762781,2.49307489395142,1.0,0.0,0.0,0.84147435426712,0.353064090013504,20.2299995422363,0.0887349471449852,1.60304808616638,20.4872226715088,-0.045547753572464,14.2838296890259
+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,-0.029384208843112,4.07679986953735,,,0.200000002980232,0.739975929260254,0.347360581159592,52.5999984741211,0.545748293399811,0.505391359329224,19.0978755950928,0.191436752676964,17.9925518035889
+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%29,0.18231463432312,3.59183669090271,1.0,0.0,0.5,0.911625981330872,0.406637728214264,46.5299987792969,0.462374329566956,1.16525530815125,39.4616661071777,-0.205116018652916,21.1835803985596
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0825010687112808,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.164992839097977,1.06066012382507,15.0727415084839,-0.0220172274857759,8.6164779663086
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.123567394912243,3.70370364189148,1.0,0.0,0.5,0.564120888710022,0.28332856297493,46.5299987792969,0.38379779458046,0.550152063369751,23.0361614227295,-0.150664940476418,16.2801055908203
+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%29,0.0409429334104061,2.83111119270325,,,0.0,1.22671377658844,0.60541707277298,51.0499992370605,0.422109037637711,1.08976674079895,18.6833953857422,0.124199606478214,18.9928302764893
+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,-0.024456487968564,3.75,0.0,0.0,0.0,1.42042076587677,0.662008166313171,20.3099994659424,0.207722350955009,1.02157700061798,19.1344566345215,0.0487277060747147,19.8306484222412
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0014676081482321,3.11111116409302,0.0,0.0,0.0,0.564235091209412,0.214650183916092,26.0200004577637,0.0299612805247307,0.321975260972977,10.3599882125854,-0.0102679599076509,10.1661853790283
+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,-0.0611844472587109,13.0375738143921,0.0,0.0,0.0,1.98293280601501,1.41013729572296,26.2999992370605,0.286501944065094,2.71184825897217,34.5489387512207,0.116259053349495,33.9962768554688
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,-0.182315424084663,1.33136093616486,1.0,0.0,0.94494080543518,0.994844377040863,0.430215120315552,71.620002746582,0.272041648626328,1.03281950950623,20.8111476898193,0.149628207087517,22.3943252563477
+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,-0.167819365859032,2.26843094825745,1.0,0.0,0.5,0.856650769710541,0.244910433888435,46.5299987792969,0.414149522781372,0.953509449958801,30.7489147186279,0.0126771638169885,18.2318420410156
+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,-0.134456500411034,4.99671268463135,0.0,0.0,0.25,3.5913724899292,1.98993325233459,,0.385847330093384,1.58955371379852,30.8111476898193,-0.050405390560627,28.0554981231689
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0631899237632751,1.79999995231628,2.0,0.0,0.200000002980232,0.185819894075394,0.0298142395913601,,0.198094815015793,0.118306443095207,10.2689142227173,-0.0210751444101334,9.35654258728027
+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%2C1-4H3,0.0082508884370327,2.83111119270325,0.0,0.0,0.0,1.34949052333832,0.802255868911743,,0.221784844994545,1.29027354717255,17.1344566345215,-0.0378637462854385,17.9965553283691
+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%2C1H3,0.0903846770524979,3.62130188941956,0.0,0.0,0.0,1.37162125110626,0.754760503768921,,0.594916343688965,1.52401638031006,34.0733184814453,-0.108447074890137,26.2200984954834
+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%2C1H3,0.102309867739677,3.75308632850647,0.0,0.0,0.0,2.03283381462097,1.43963015079498,,0.54921168088913,1.63130581378937,40.0544090270996,-0.0384028926491737,30.4227561950684
+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%2C1-2H3,0.134018659591675,4.30839014053345,1.0,0.0,0.333333343267441,1.64509081840515,0.989488005638123,46.5299987792969,0.423472315073013,1.61715066432953,39.7489128112793,-0.103609539568424,28.2318420410156
+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,-0.09268007427454,3.99583768844604,,,0.0,1.4793416261673,0.801738023757935,29.5400009155273,0.433464467525482,1.07702970504761,27.6216793060303,0.0924912318587303,21.446569442749
+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,-0.233697444200516,1.59933364391327,0.0,0.0,0.25,1.74781429767609,1.05126416683197,,0.344547629356384,3.17748928070068,35.3344345092773,0.133929923176765,25.0662136077881
+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,-0.153267174959183,0.900890529155731,0.0,0.0,0.0,4.82770586013794,3.05369520187378,0.0,0.302197933197021,9.21094512939453,70.9892730712891,-0.0841009095311165,32.6621627807617
+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%29,0.185659170150757,3.59183669090271,1.0,0.0,0.5,0.750403881072998,0.359954923391342,46.5299987792969,0.414854943752289,0.849579513072968,31.7489147186279,-0.177628308534622,19.2318420410156
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0625286996364594,7.19999980926514,0.0,0.0,0.0,0.211977556347847,0.0,149.360000610352,0.127752795815468,0.167705103754997,21.6954574584961,-0.00648657139390707,11.3642997741699
+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%2C1-14H3,0.242509827017784,14.5880489349365,5.0,0.0,2.57018876075745,6.7848014831543,4.0680136680603,,2.41405749320984,7.03544282913208,79.5259628295898,-0.511655390262604,78.1329498291016
+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%2C1-2H3,0.0142170591279864,5.68047332763672,0.0,0.0,0.142857149243355,0.748760044574738,0.382964849472046,,0.642045915126801,0.430390179157257,21.4578647613525,0.0619498901069164,20.3249225616455
+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,-0.367018163204193,2.53439998626709,0.0,0.0,0.0,0.659703195095062,0.368951231241226,,0.36295560002327,0.62560361623764,16.1599273681641,0.119083762168884,16.4956665039062
+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%2C1-9H3,0.304907441139221,9.10374546051025,0.0,0.0,0.16666667163372,8.87255191802979,6.41000366210938,,1.50054204463959,6.30499792098999,59.330207824707,-0.119252011179924,62.8120269775391
+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%2C1-4H3,0.0870278626680374,4.37950420379639,0.0,0.0,0.0,1.51287472248077,0.737823605537415,59.3199996948242,0.502260327339172,4.26772594451904,28.6833953857422,-0.0226655192673206,29.8266448974609
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,-0.108632676303387,1.75,0.0,0.0,0.0,0.433317959308624,0.216540738940239,23.7900009155273,0.156838670372963,0.75816535949707,25.7854957580566,-0.0151198050007224,14.0696601867676
+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,-0.12751305103302,0.855424344539642,0.0,0.0,0.0,5.89081382751465,4.16053533554077,0.0,0.254131346940994,9.48432064056396,64.2765197753906,-0.103815689682961,32.7104225158691
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,-0.105811543762684,1.8512396812439,0.0,0.0,0.0,2.00973010063171,1.21293890476227,,0.312437683343887,1.4838535785675,28.7499504089355,-0.00729036005213857,24.6759738922119
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.113729648292065,0.0,98.2289352416992,0.0278795715421438,16.2570877075195
+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,-0.39618182182312,4.3878116607666,0.0,0.0,0.0,0.682373344898224,0.463609933853149,,0.360783010721207,0.485017627477646,23.5126934051514,0.359437346458435,17.6135902404785
+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%2C1-2H3,0.0342177674174309,4.48753452301025,0.0,0.0,0.0,1.80698800086975,0.958912312984467,18.4599990844727,0.43133157491684,2.23351287841797,45.687198638916,-0.00276222778484225,29.1835803985596
+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,-0.0783612951636314,0.79778391122818,0.0,0.0,0.0,6.72481441497803,5.05574607849121,12.5299997329712,0.419459044933319,9.88798713684082,66.0509872436523,-0.100369319319725,35.3746070861816
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0825010687112808,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.164992839097977,1.06066012382507,15.0727415084839,-0.0220172274857759,8.6164779663086
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,-0.0687424167990685,3.515625,0.0,0.0,0.0,1.43685436248779,0.983522832393646,,0.208221346139908,0.577858865261078,19.2622108459473,0.144118443131447,16.1702175140381
+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,-0.342015713453293,4.60117721557617,0.0,0.0,0.0,1.62491834163666,0.915609657764435,,0.602609217166901,2.90659403800964,27.8178520202637,0.0534510537981987,28.0445728302002
+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,-0.184261217713356,7.18367338180542,0.0,0.0,0.25,2.14187836647034,1.45473980903625,80.6999969482422,0.419388145208359,1.61959934234619,39.5239028930664,-0.0349220894277096,30.0072345733643
+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,-0.0424199961125851,6.68244552612305,0.0,0.0,0.0,2.13424253463745,1.12639367580414,63.9700012207031,0.485722661018372,1.88816690444946,33.2256278991699,0.186341911554337,33.9975662231445
+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,-0.150184988975525,4.30839014053345,0.0,1.0,0.0,1.95054578781128,1.23035418987274,,0.690035998821259,2.48740100860596,45.3632659912109,0.295601844787598,40.1349906921387
+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%2C1-2H3,0.113902553915977,5.48960304260254,0.0,0.0,0.0,1.45859563350677,0.694022119045258,70.7900009155273,0.81884217262268,0.999328017234802,36.9450874328613,0.0549070164561272,32.2729339599609
+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%2C1-3H3,0.114865086972713,3.12244892120361,0.0,0.0,0.0,2.78763628005981,1.88708662986755,,0.172241374850273,2.30971956253052,26.847728729248,-0.0434490218758583,26.3366813659668
+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,-0.0742662027478218,5.55555534362793,0.0,0.0,0.0,3.44843506813049,2.15418767929077,,0.49361190199852,2.23819994926453,36.043384552002,0.0766535773873329,38.3251991271973
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,-0.244541853666306,3.76923084259033,0.0,1.0,0.0,1.41643667221069,0.955671787261963,94.8899993896484,0.433395177125931,2.65207195281982,36.2293281555176,0.355043709278107,33.5265502929688
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.13036136329174,1.1851851940155,0.0,0.0,0.0,0.084078885614872,0.0185185186564922,30.2099990844727,0.315179973840714,0.106345199048519,8.54893779754639,-0.113162949681282,7.99627590179443
+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,-0.0868241041898727,0.83044981956482,0.0,0.0,0.0,5.76122808456421,3.93559432029724,,0.476218432188034,9.6491298675537,72.7637405395508,-0.0944367721676826,35.3263473510742
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0151210743933916,2.28571438789368,0.0,0.0,0.0,0.580510377883911,0.415213376283646,17.0699996948242,0.124263778328896,1.14101088047028,10.7744693756104,-0.0288949124515057,10.3320922851562
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.000949233944993466,2.0,0.0,0.0,0.0,0.368831038475037,0.133322894573212,35.25,0.165842816233635,0.257719904184341,10.1344566345215,0.00474289432168007,9.8303689956665
+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,-0.296094715595245,7.86419773101807,1.0,1.0,0.111111111938953,2.16668128967285,1.51986491680145,128.529998779297,0.619730472564697,1.0506591796875,37.3637847900391,0.434124976396561,34.5287055969238
+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%29,0.00338905141688883,11.2753019332886,2.0,0.0,1.77920365333557,4.62295722961426,2.68895220756531,135.220001220703,0.655428171157837,3.86987400054932,67.9822845458984,0.0900684148073196,74.1736373901367
+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%29,0.0819326117634773,6.40000009536743,2.0,1.0,1.44224953651428,0.470166146755219,0.153764322400093,110.430000305176,0.424832373857498,0.600189387798309,20.1082782745361,-0.0699492841959,18.8585510253906
+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,-0.083433449268341,0.556454539299011,0.0,0.0,0.0,9.60616397857666,8.11858654022217,,0.448498070240021,12.5450944900513,66.0509872436523,-0.0909023880958557,36.3746070861816
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0537345707416534,1.451247215271,1.0,0.0,0.0,0.688445866107941,0.288767278194427,,0.139180034399033,0.427669137716293,12.1344566345215,-0.05316162109375,12.6644620895386
+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,-0.08365797996521,6.84297513961792,0.0,0.0,0.0,2.75987672805786,1.45630633831024,,0.504750072956085,1.98592889308929,35.1711349487305,0.168061748147011,33.5521278381348
+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%2C1-2H3,0.398305952548981,7.42439746856689,0.0,0.0,0.0,1.64000129699707,0.97466778755188,46.1500015258789,0.837394177913666,0.736499011516571,27.8723449707031,-0.0902837142348289,28.3209190368652
+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,-0.138853892683983,3.75308632850647,0.0,0.0,0.16666667163372,2.0194628238678,0.970782160758972,43.3699989318848,0.401483088731766,2.7825973033905,24.3234062194824,0.0511606745421886,24.3283672332764
+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%29,0.464929014444351,5.86419773101807,2.0,0.0,0.090909093618393,2.07146501541138,0.90849369764328,,0.807415962219238,3.22429609298706,71.2654113769531,-0.0600395575165749,36.0364608764648
+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,-0.109405919909477,8.08080768585205,0.0,1.0,0.5,4.06097221374512,2.92942762374878,140.210006713867,0.473808616399765,4.39034080505371,50.4915390014648,0.221353486180305,51.0366020202637
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0571735762059689,0.0,19.4255065917969,0.00320262531749904,6.90347480773926
+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,-0.694082379341125,0.478709995746613,0.0,0.0,0.0,13.7587175369263,10.7297611236572,0.0,0.602841317653656,23.7589130401611,114.553039550781,-0.126361042261124,49.4208488464355
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,-0.0732213258743286,9.67901229858398,0.0,1.0,0.0,5.49900245666504,4.75669145584106,102.779998779297,0.161327794194221,4.35928630828857,41.8081436157227,0.112704828381538,41.0994491577148
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,-0.0217447988688946,3.83999991416931,0.0,0.0,0.0,0.0589255653321743,0.0,26.2999992370605,0.272876739501953,0.0680413842201233,8.54893779754639,0.0750105679035187,6.99627590179443
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0475455746054649,4.0,2.0,0.0,0.333333343267441,0.0,0.0,40.4599990844727,0.19018229842186,0.0,5.54893827438354,-0.0950911492109299,3.66418385505676
+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%29,0.0419515334069729,3.2544379234314,1.0,0.0,0.650697648525238,1.6502298116684,0.968025505542755,,0.537229537963867,2.66414952278137,26.4033718109131,0.00550627941265702,26.99338722229
+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,-0.697890937328339,2.96296286582947,0.0,0.0,0.25,1.87325382232666,0.83457738161087,,0.514278054237366,1.4089457988739,20.9888896942139,0.637030243873596,21.4922218322754
+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,-0.0465527698397636,4.25,0.0,0.0,0.0,1.83616948127747,1.13809013366699,,0.292600810527802,1.53884994983673,29.1527061462402,-0.00453827995806932,24.308837890625
+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%29,0.0344964899122715,4.57142877578735,,,0.0,0.661624610424042,0.280906409025192,51.0499992370605,0.423531085252762,0.426767140626907,17.6833953857422,0.129867836833,16.9928302764893
+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%2C1H3,0.111133985221386,2.0,1.0,0.0,0.333333343267441,2.05566787719727,1.22985076904297,46.5299987792969,0.411497235298157,1.65993511676788,29.0361614227295,-0.0584108382463455,24.2801055908203
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0605579502880573,4.0,1.0,0.0,0.5,0.0,0.0,37.2999992370605,0.270549327135086,0.0731925070285797,14.2616920471191,-0.104217812418938,6.61592149734497
+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,-0.339187115430832,4.80340242385864,2.0,0.0,0.25,1.0916188955307,0.558327436447144,65.1800003051758,0.625495433807373,1.34640765190125,47.7025985717773,0.100383542478085,32.5595397949219
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0431462079286575,7.19999980926514,2.0,0.0,1.62865054607391,0.0609845854341984,0.0,74.5999984741211,0.396464765071869,0.0608580633997917,11.0978765487671,0.0623617954552174,8.32836818695068
+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,-0.118670113384724,5.88000011444092,1.0,0.0,0.25,3.13977861404419,1.79381608963013,73.120002746582,0.390258997678757,3.00793099403381,268.971740722656,0.00400251802057028,56.198055267334
+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%2C1-3H3,0.0991633385419846,5.25848817825317,1.0,0.0,0.0,1.80444812774658,0.994552254676819,,0.39281564950943,2.03912138938904,27.6289024353027,-0.0373818501830101,29.1871910095215
+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,-0.072742260992527,7.37240076065063,5.0,0.0,4.14433002471924,3.46980285644531,1.96815633773804,235.630004882812,0.765377283096313,3.01424336433411,62.6656799316406,-0.0866265818476677,67.0589599609375
+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,-0.230471298098564,1.42687273025513,2.0,0.0,1.62865054607391,1.4118937253952,0.658945024013519,,0.562406480312347,1.16286623477936,16.8723449707031,0.0747957304120064,15.9925518035889
+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%2C1-2H3,0.0573077611625195,4.11033010482788,1.0,0.0,0.0,1.87910950183868,0.993622481822968,,0.343532621860504,1.14926862716675,24.268913269043,-0.151938214898109,25.6610164642334
+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%29,0.0232594627887011,7.421875,1.0,0.0,0.0,1.04990708827972,0.460962653160095,60.2799987792969,0.571014583110809,0.409591197967529,25.4578647613525,0.124246083199978,25.6570148468018
+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,-0.0393577180802822,3.34710741043091,0.0,0.0,0.142857149243355,1.43291473388672,0.846795797348022,,0.53595107793808,2.62235641479492,24.0433826446533,0.139837875962257,23.9931087493896
+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,-0.63554322719574,7.98676729202271,1.0,0.0,0.94494080543518,1.8994026184082,1.02089488506317,,0.932417511940002,1.56826853752136,43.5317001342773,0.658267617225647,42.1333465576172
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.0239135846495628,2.25,0.0,0.0,0.0,0.825921177864075,0.273515462875366,18.4599990844727,0.366532981395721,0.86472499370575,28.9744453430176,-0.0576232820749283,17.2318420410156
+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,-0.0671512931585312,6.36999988555908,1.0,0.0,0.0,0.624105930328369,0.297938764095306,41.8199996948242,0.396930009126663,0.370448738336563,33.3344345092773,0.213571786880493,21.232120513916
+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,-0.0450176931917667,4.5,0.0,0.0,0.0,1.3208122253418,0.793059766292572,,0.26328906416893,1.04687249660492,35.9199523925781,-0.0471463613212109,25.2875881195068
+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,-0.0322443544864655,3.34710741043091,2.0,0.0,0.16666667163372,2.09383940696716,1.20944762229919,40.4599990844727,0.291775077581406,2.87041640281677,68.8254623413086,-0.0542925596237183,34.3746070861816
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.118922658264637,0.0,2.35998797416687,0.0,1.16618525981903
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,-0.19646829366684,6.12244892120361,0.0,1.0,0.0,4.77620124816895,3.56829428672791,110.959999084473,0.324194967746735,3.29203581809998,38.5826110839844,0.207857683300972,34.3139381408691
+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%2C3H3,0.091245673596859,5.5,0.0,0.0,1.44224953651428,1.43785881996155,0.70361715555191,71.5199966430664,0.468742489814758,1.25900554656982,31.6839733123779,0.039333138614893,27.7901458740234
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,-0.106848865747452,2.66666674613953,0.0,1.0,0.0,0.0,0.0,87.4300003051758,0.311242431402206,0.91981852054596,20.6870937347412,0.206535488367081,20.7647323608398
+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,-0.290753066539764,2.49307489395142,0.0,0.0,0.0,0.469137102365494,0.238987594842911,,0.274559199810028,0.277726292610168,14.1599283218384,0.281851977109909,14.6618528366089
+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,-0.194342568516731,6.14400005340576,,,0.0,5.11293649673462,4.05038070678711,110.959999084473,0.341792225837708,3.89029359817505,51.2953643798828,0.201358571648598,42.2656745910645
+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,0.0597569458186626,2.49343585968018,0.0,0.0,0.200000002980232,3.71890878677368,2.40251278877258,,0.486324965953827,2.72970271110535,34.5244216918945,-0.0961565524339676,29.6756954193115
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,,0.0,0.0,3.0,0.0,0.0,86.25,1127.91345214844,0.0,46.0090942382812,338.374053955078,33.2377510070801
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,-0.000699272553902119,1.5,,,0.0,0.242140486836433,0.0286887660622597,20.2299995422363,0.0549920089542866,0.086066298186779,7.77446889877319,-0.00918847601860762,7.33209180831909
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.11546678841114,0.0,46.6180801391602,-0.000206869022804312,7.81886053085327
+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%2C1H3,0.220341101288795,7.82840251922607,0.0,0.0,1.19526600837708,1.51451098918915,0.757214725017548,95.9700012207031,1.05155885219574,1.33146333694458,48.0001564025879,0.0591758377850056,38.6269454956055
+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%2C1H3,0.085862934589386,6.68244552612305,0.0,0.0,0.0,1.38088130950928,0.580627024173737,40.5800018310547,0.483245104551315,0.594517946243286,26.6833953857422,-0.0325442887842655,28.3249225616455
+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,-0.0427294597029686,6.42804956436157,0.0,0.0,0.200000002980232,1.26641654968262,0.595686554908752,52.5999984741211,0.550307333469391,0.689586639404297,26.0978755950928,0.20719438791275,25.9925518035889
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-4.63812102680095e-05,1.79999995231628,,,0.0,0.407100260257721,0.123928338289261,0.0,0.00121357454918325,0.253933906555176,8.0,-0.000278649618849158,8.0
+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,-0.117039069533348,6.09418296813965,3.0,0.0,0.92028933763504,1.96998369693756,1.34899568557739,,0.460017919540405,1.04144847393036,26.8723449707031,0.0593535155057907,25.9925518035889
+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,-0.158543229103088,5.86419773101807,0.0,0.0,0.0,1.2901850938797,0.725323855876923,27.9599990844727,0.221172869205475,1.28525996208191,23.079963684082,0.165028631687164,24.1632976531982
+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,-0.28104293346405,5.09342575073242,0.0,0.0,0.111111111938953,1.86367797851562,0.98779582977295,,0.886712074279785,1.94238328933716,49.3350105285645,0.29700893163681,35.3342971801758
+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,-0.102268852293491,8.06584358215332,0.0,0.0,0.0,2.03958749771118,0.955175757408142,,0.625993251800537,1.81360375881195,35.1778411865234,-0.0151806613430381,36.5707473754883
+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%29,0.20729586482048,4.76470565795898,1.0,0.0,0.595275402069092,1.24403214454651,0.64859277009964,87.1399993896484,0.669961452484131,1.5284651517868,33.6772689819336,-0.213711097836494,31.4720516204834
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.000635935924947262,2.66666674613953,1.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0844352319836617,0.626202881336212,7.77446889877319,-0.0126671520993114,6.33209180831909
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,-0.0335677973926067,2.53439998626709,0.0,0.0,0.0,1.01926302909851,0.72777646780014,,0.268598765134811,1.90344846248627,22.3421745300293,-0.0144954202696681,19.0563793182373
+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,-0.146527543663979,3.16534781455994,5.0,0.0,2.4663667678833,1.62139940261841,0.926616668701172,127.449996948242,0.730861186981201,1.31305491924286,27.4212837219238,-0.251307457685471,26.6567363739014
+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%29,0.0647455826401711,3.25,1.0,0.0,2.07621812820435,0.715298771858215,0.334464758634567,112.360000610352,0.214048847556114,0.9360431432724,20.9523086547852,0.0228537023067474,19.0445117950439
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,-0.098823457956314,6.22222232818604,0.0,1.0,0.0,3.25746941566467,2.11401557922363,86.7099990844727,0.284359306097031,3.26287221908569,34.4548568725586,0.20266580581665,34.3120613098145
+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,-0.00379008566960692,4.34567880630493,2.0,0.0,1.5,1.69425964355469,0.939475119113922,107.699996948242,0.330427646636963,1.33779466152191,32.9456062316895,-0.0595823004841805,35.3634338378906
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,-0.154271006584167,4.59183692932129,1.0,1.0,0.0,1.79480946063995,0.954594135284424,118.25,0.478371769189835,4.25147008895874,32.5893135070801,0.239044800400734,30.6388301849365
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-0.00447946460917592,0.979591846466064,0.0,0.0,0.0,0.150000005960464,0.0,63.189998626709,0.155081227421761,0.212132036685944,12.847728729248,0.0383092723786831,8.33452606201172
+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,-0.115240670740604,6.22222232818604,0.0,0.0,0.0,0.664107263088226,0.312156647443771,97.7799987792969,0.183363944292068,0.330944657325745,16.7999401092529,0.137566208839417,16.1632976531982
+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,-0.0349373295903206,15.7526750564575,0.0,0.0,0.142857149243355,1.89997231960297,1.04085147380829,52.5999984741211,0.536209285259247,1.03025674819946,29.0978755950928,0.124197535216808,26.9925518035889
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,-0.122439339756966,2.02040815353394,0.0,0.0,0.5,1.01001107692719,0.458130538463593,34.1399993896484,0.229722589254379,2.38675689697266,54.4726943969727,-0.0752719342708588,25.0318050384521
+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,-0.303841650485992,4.26035499572754,1.0,0.0,0.0,2.03223919868469,1.24576437473297,,0.412265479564667,1.13754570484161,29.7566547393799,0.360644429922104,28.3329582214355
+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,-0.0950807183980942,3.02972650527954,0.0,0.0,0.0,1.65385806560516,0.713439524173737,,0.352139979600906,1.85770428180695,55.3382377624512,0.0288239698857069,27.4228706359863
+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,-0.176020309329033,5.47919130325317,0.0,1.0,0.0,1.21840238571167,0.812628924846649,82.6699981689453,0.444013297557831,1.48969662189484,33.4615631103516,0.405420958995819,32.4831008911133
+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%2C1-2H3,0.291839957237244,8.77198314666748,0.0,0.0,0.0,2.23324537277222,1.20035684108734,71.3499984741211,0.858286559581757,1.99712836742401,50.2622680664062,-0.0672165527939796,42.8561096191406
+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,-0.121481396257877,5.04166650772095,0.0,,0.0,2.50396299362183,1.29267776012421,39.439998626709,0.443552732467651,2.52641367912292,27.3234062194824,0.0590870305895805,28.6604595184326
+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,-0.302956193685532,4.11033010482788,1.0,0.0,0.111111111938953,1.86054420471191,1.09915542602539,,0.479863971471786,1.26727521419525,31.5311241149902,0.343611121177673,31.8893566131592
+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%29,0.0461551249027252,3.96000003814697,1.0,0.0,0.125,0.666793763637543,0.308752596378326,49.6599998474121,0.319087892770767,0.527670443058014,23.6216793060303,-0.0744911357760429,16.9482917785645
+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,-0.107838593423367,3.59183669090271,,,0.0,0.713097870349884,0.335849225521088,35.8300018310547,0.263285994529724,1.16583096981049,30.9199523925781,0.164931923151016,19.0664920806885
+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,-0.0335477255284786,3.26326751708984,0.0,0.0,0.0,1.12569379806519,0.595653831958771,,0.181324198842049,0.669819056987762,18.079963684082,0.118533045053482,19.9971122741699
+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,-0.0806569904088974,4.26666688919067,0.0,0.0,0.0,1.33353197574615,0.709822356700897,29.5400009155273,0.426489025354385,1.05579257011414,27.6216793060303,0.0738404244184494,21.446569442749
+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%29,0.0125794867053628,3.96000003814697,1.0,0.0,0.0,0.628866016864777,0.280694365501404,67.8399963378906,0.29498416185379,0.435097366571426,16.268913269043,-0.0213297419250011,15.4948320388794
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0808032751083374,2.66666674613953,1.0,0.0,0.5,0.0,0.0,37.2999992370605,0.310190379619598,0.909124553203583,23.9744453430176,-0.135374665260315,10.5676584243774
+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,-0.223836541175842,5.37890625,0.0,1.0,0.0,1.30274033546448,0.725354433059692,54.5699996948242,0.617927670478821,1.1301417350769,51.8865509033203,0.51184868812561,36.5924949645996
+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,-0.659790098667145,5.7362961769104,1.0,0.0,1.42381393909454,2.80532360076904,1.55746257305145,,0.996331989765167,2.41969585418701,43.7022590637207,0.681259274482727,41.7238388061523
+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%29,0.10906533151865,7.19999980926514,2.0,0.0,1.19526600837708,1.01620769500732,0.507524609565735,122.209999084473,0.692877769470215,0.78269076347351,25.592321395874,-0.0141092110425234,23.4911079406738
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.262769639492035,9.91735553741455,1.0,0.0,0.0,0.577868759632111,0.225805878639221,38.689998626709,0.433716803789139,0.260428100824356,15.3234071731567,-0.18301248550415,13.6604595184326
+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,-0.405393540859222,11.2753019332886,6.0,0.0,3.47503423690796,4.05721950531006,2.88252711296082,,1.57714867591858,4.62308788299561,60.4280853271484,-0.0931890979409218,59.1438407897949
+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,-0.0235387235879898,9.43638515472412,0.0,0.0,0.0,3.8485734462738,2.95050573348999,,0.380819082260132,3.52833533287048,36.3234062194824,0.0370870716869831,36.6604614257812
+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,-0.417665988206863,4.56599283218384,0.0,1.0,0.0,1.57692515850067,1.187131524086,,0.615638494491577,2.24634003639221,40.8942909240723,0.52204954624176,35.3296318054199
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,-0.194822862744331,1.20982992649078,0.0,0.0,0.25,0.586029410362244,0.228284925222397,,0.382737040519714,0.488132447004318,13.3234071731567,0.191299796104431,13.3283681869507
+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,-0.30659219622612,3.49519896507263,0.0,0.0,0.0,1.02991676330566,0.569130718708038,,0.352271318435669,0.887323915958405,40.5782127380371,0.332010716199875,24.1846942901611
+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%2C1-3H3,0.0407898910343647,4.4963264465332,1.0,0.0,0.0,1.42522156238556,0.809523463249207,,0.260076344013214,1.84209561347961,29.5671863555908,-0.0145787950605154,24.4747428894043
+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,-0.0866204723715782,3.27272725105286,1.0,0.0,0.0,0.765044212341309,0.35068091750145,41.8199996948242,0.281643688678741,0.984261572360992,15.9089260101318,0.203986078500748,15.3286466598511
+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%2C1-2H3,0.105105876922607,7.25925922393799,0.0,0.0,0.0,2.07508087158203,1.06729102134705,59.3199996948242,0.534061372280121,1.71170926094055,40.3961486816406,-0.0447267293930054,35.7783813476562
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-0.136529713869095,6.0,2.0,1.0,1.5,0.0,0.0,67.3399963378906,0.31146028637886,0.189651370048523,22.6865749359131,0.0410176515579224,16.836332321167
+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,-0.111669637262821,5.68047332763672,0.0,1.0,0.0,4.08583784103394,1.85509049892426,110.959999084473,0.288092643022537,3.61812400817871,43.5826110839844,0.170600742101669,40.3139381408691
+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%29,0.321017652750015,9.14285755157471,3.0,1.0,2.58640933036804,0.181055873632431,0.0934911370277405,116.669998168945,0.56227970123291,0.166378632187843,19.8827476501465,-0.163007602095604,18.8811492919922
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,0.0017636037664488,2.49307489395142,2.0,0.0,0.200000002980232,0.644570469856262,0.211075142025948,40.4599990844727,0.108915656805038,1.32165634632111,13.5489377975464,-0.00136778992600739,12.6641836166382
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,-0.0474402830004692,2.21453285217285,0.0,0.0,0.5,0.427555739879608,0.120613142848015,86.1800003051758,0.0961242616176605,0.43682649731636,13.6289024353027,-0.0179443098604679,12.6054878234863
+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,-0.0200872048735619,3.99583768844604,0.0,0.0,0.5,1.48363316059113,0.844115853309631,51.75,0.29605770111084,1.26994800567627,41.8766670227051,0.0960194766521454,32.5745506286621
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,14.222222328186,0.0,0.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,115.686866760254,0.0,18.0
+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%2C1-4H3,0.132175609469414,2.60302448272705,0.0,0.0,0.0,2.85960912704468,1.70617842674255,,0.332660377025604,3.44332981109619,21.5489387512207,-0.1067750826478,23.3283672332764
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.00510031124576926,5.32544374465942,0.0,0.0,0.0,1.28772461414337,0.840137720108032,121.26000213623,0.177577093243599,2.79835605621338,37.2309875488281,0.0841490626335144,24.8040046691895
+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,-0.104654677212238,3.76923084259033,1.0,0.0,0.0,0.696482062339783,0.450664043426514,45.060001373291,0.361986547708511,1.09283721446991,18.268913269043,0.221973538398743,17.8272018432617
+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,-0.0592423751950264,2.72108840942383,1.0,0.0,1.30139529705048,0.466823786497116,0.211075484752655,97.4599990844727,0.273471415042877,0.551549732685089,16.8178520202637,0.0233176965266466,15.1034860610962
+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%2C9H2,0.082661084830761,4.5,0.0,0.0,0.0,1.52466058731079,1.00441408157349,,0.386661142110825,1.22619640827179,35.9199523925781,0.0162620153278112,25.3985843658447
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,10.7127532958984,-0.00265132472850382,3.95173740386963
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,-0.0115078771486878,1.91999995708466,0.0,0.0,0.5,0.900191307067871,0.399133712053299,34.1399993896484,0.0570435300469398,0.584611296653748,14.9089260101318,-0.0162229556590319,15.2731170654297
+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%29,0.0456386096775532,3.81096410751343,1.0,0.0,0.0,0.644287526607513,0.269269406795502,,0.257276147603989,0.419836312532425,23.3421745300293,0.0412155240774155,21.3062553405762
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-0.0473261401057243,1.5625,0.0,0.0,0.0,1.00110292434692,0.45367643237114,0.0,0.189304560422897,2.77899146080017,58.2765197753906,-0.0946522802114487,23.7104244232178
+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,-0.931849837303162,8.6982250213623,1.0,0.0,1.42381393909454,1.57254135608673,0.821957111358643,154.190002441406,1.45464694499969,1.39180076122284,49.9971656799316,0.988088190555573,47.0432205200195
+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%2C1-2H3,0.162132665514946,6.53333330154419,0.0,0.0,0.0,2.18721675872803,1.15254080295563,59.3199996948242,0.813556492328644,2.65281128883362,45.9022827148438,-0.0640037804841995,38.523738861084
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.00136178592219949,1.79999995231628,0.0,0.0,0.0,0.59917026758194,0.125988155603409,0.0,0.0509229935705662,0.436435788869858,23.4255065917969,-0.00233003846369684,11.9034748077393
+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%29,0.164240017533302,3.5,1.0,0.0,0.5,1.00280737876892,0.445324182510376,46.5299987792969,0.447163045406342,1.36522090435028,40.4616661071777,-0.194338232278824,22.1835803985596
+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%2C1-2H3,0.277015149593353,5.99728393554688,0.0,0.0,0.0,1.60073208808899,0.746604859828949,,0.740772068500519,1.03859579563141,37.5306053161621,-0.152308851480484,32.9411239624023
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,-0.000343292398611084,1.5,0.0,0.0,0.0,0.779039084911346,0.117851130664349,26.0200004577637,0.0269772820174694,0.235702261328697,7.35998821258545,-0.00447217142209411,7.16618537902832
+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%29,0.0536388121545315,4.3878116607666,1.0,0.0,1.5,0.623534619808197,0.313660830259323,110.029998779297,0.298336118459702,0.610434114933014,23.9456043243408,0.0752434656023979,25.1114349365234
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,-0.0743746683001518,3.27272725105286,0.0,0.0,0.142857149243355,0.57672393321991,0.270205736160278,52.5999984741211,0.560497939586639,0.50809121131897,17.0978755950928,0.200271517038345,15.9925518035889
+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,-0.0368135124444962,7.038733959198,1.0,0.0,2.19557762145996,1.58153247833252,0.81821471452713,118.480003356934,0.753110826015472,1.48486232757568,51.7134284973145,0.121464982628822,44.0287208557129
+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%2C1-3H3,0.0377779640257359,7.33506965637207,0.0,0.0,0.0,1.84432637691498,1.02273321151733,27.6900005340576,0.433087289333344,1.82908844947815,30.3234062194824,-0.0238341130316257,31.9925518035889
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,-0.033577099442482,2.25,0.0,0.0,0.5,0.591205477714539,0.284130305051804,60.1599998474121,0.135993793606758,0.94173264503479,29.6944217681885,-0.0212455000728369,17.3427772521973
+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,-0.703916966915131,7.65052080154419,1.0,0.0,1.31037068367004,1.69896376132965,0.9185471534729,,1.06620156764984,1.22102105617523,40.9889869689941,0.59689736366272,41.7160797119141
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.127181217074394,0.0,11.0727415084839,0.00706765288487077,4.11792278289795
+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%2C11H2,0.00651648081839085,4.26035499572754,0.0,0.0,0.0,3.46967554092407,2.2895667552948,,0.344862997531891,2.27472257614136,29.5519638061523,0.0073405560106039,29.3695545196533
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,1.79999995231628,0.0,0.0,0.0,0.335167527198792,0.0823979601264,0.0,0.0,0.179152488708496,8.0,0.0,8.0
+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%2C1-3H3,0.222382694482803,5.28979587554932,0.0,0.0,0.200000002980232,1.60089433193207,0.910751640796661,46.6100006103516,0.542907118797302,1.15230226516724,31.3961486816406,-0.0641415268182755,24.7786617279053
+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,-0.304866284132004,3.99583768844604,1.0,0.0,0.0,1.7319929599762,1.05641639232635,,0.420452952384949,0.842056930065155,26.7566547393799,0.360099762678146,24.3329582214355
+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%29,0.108924016356468,3.81096410751343,1.0,0.0,0.0,0.699345469474792,0.341015696525574,45.060001373291,0.352709263563156,1.11230373382568,32.6944198608398,-0.0297609008848667,20.7858657836914
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,-0.00141777843236923,2.21453285217285,1.0,0.0,0.0,1.3444105386734,0.915320217609406,20.2299995422363,0.0752622708678246,1.52066850662231,11.7744693756104,-0.0120851658284664,11.3320922851562
+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,-0.25175353884697,4.56599283218384,0.0,1.0,0.0,1.83714950084686,1.00972270965576,82.4800033569336,0.571382164955139,2.22813415527344,55.5998229980469,0.329808801412582,38.3745613098145
+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%29,0.00443347822874784,5.78566741943359,1.0,0.0,0.0,1.20643925666809,0.56406170129776,41.8199996948242,0.534758746623993,0.927522778511047,29.4150581359863,0.0860730707645416,27.0740013122559
+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,-0.349236398935318,5.0,1.0,0.0,0.25,1.02911341190338,0.438368439674377,61.689998626709,0.466754287481308,0.82417219877243,33.9857559204102,0.21894645690918,26.4442329406738
+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,-0.371913105249405,5.26446294784546,0.0,0.0,0.0,1.23251724243164,0.858242869377136,,0.328258574008942,1.01815342903137,23.9276924133301,0.381152480840683,21.0014228820801
+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%2C1-5H3,0.33311465382576,4.4963264465332,0.0,0.0,0.200000002980232,1.27129185199738,0.611510455608368,55.8400001525879,0.675135433673859,1.35819792747498,23.4578647613525,-0.046521820127964,22.4911079406738
+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,-0.179339334368706,5.77777767181396,1.0,0.0,0.0,0.639119148254395,0.280723690986633,57.4199981689453,0.436180055141449,0.40736648440361,18.6289024353027,0.294630765914917,18.1595726013184
+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,-0.195565566420555,4.26666688919067,0.0,1.0,0.0,1.22604632377625,0.592036783695221,57.3699989318848,0.471000880002975,2.02742528915405,34.0465621948242,0.407260537147522,30.0952663421631
+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,-0.0507647804915905,5.01925945281982,0.0,0.0,0.0,2.22136640548706,1.28171324729919,,0.294212251901627,1.75826609134674,33.1527061462402,-0.0021117920987308,29.308837890625
+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%29,0.075936384499073,6.04640102386475,1.0,0.0,0.5,1.19936168193817,0.543087422847748,,0.851589143276215,1.11066746711731,39.6767501831055,-0.0518971160054207,31.0220146179199
+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,-0.022501839324832,3.32409977912903,,,0.0,0.706988573074341,0.341370403766632,32.5900001525879,0.186987280845642,0.960093557834625,29.559965133667,-0.00109663745388389,17.5679378509521
+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%2C1-3H3,0.0359046123921871,7.57119989395142,0.0,0.0,0.0,1.55989801883698,0.764832019805908,69.4800033569336,0.818706035614014,1.31620895862579,37.3239860534668,-0.061580378562212,34.8451194763184
+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,-0.198853492736816,3.81096410751343,1.0,0.0,0.0,1.24642074108124,0.787663698196411,,0.266136974096298,0.963741898536682,16.8544330596924,0.186295419931412,16.3292026519775
+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,-0.366467952728271,8.0,0.0,2.0,0.0,11.2262506484985,12.0262660980225,171.320007324219,0.595385253429413,6.58407163619995,57.9097175598145,0.397346585988998,55.9487342834473
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,-0.0436875633895397,5.77777767181396,0.0,0.0,0.0,1.10713028907776,0.616293370723724,45.6100006103516,0.303102254867554,2.4761700630188,46.4004707336426,0.101045526564121,25.0254306793213
+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,-0.050009161233902,3.44250011444092,0.0,0.0,0.0,1.30794787406921,0.587034225463867,,0.205220639705658,1.19823515415192,36.8654594421387,-0.0761639997363091,27.2881927490234
+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%29,0.0448005571961403,4.9886622428894,0.0,0.0,3.1143274307251,1.62452936172485,0.939735293388367,140.059997558594,0.37146258354187,2.14605331420898,35.2145195007324,-0.0313447676599026,34.9408378601074
+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,-0.0248885825276375,5.51770114898682,0.0,,0.0,2.2006471157074,1.0022120475769,35.5299987792969,0.444388508796692,2.27008318901062,43.7489128112793,0.089429996907711,33.5639343261719
+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%2C1-3H3,0.0330466330051422,4.73338222503662,1.0,0.0,0.0,1.82313895225525,1.1090407371521,,0.268169939517975,3.23851037025452,30.5671863555908,-0.0216099880635738,25.4747428894043
+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%2C6H2,0.112313844263554,2.88000011444092,0.0,0.0,0.0,1.63957619667053,1.09604012966156,,0.556942045688629,1.46335124969482,37.0544090270996,-0.036921925842762,27.4227561950684
+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,-0.233015611767769,4.0,0.0,1.0,0.5,1.16360104084015,0.720294833183289,103.730003356934,0.470208436250687,2.21410799026489,33.0105018615723,0.348315328359604,32.4600944519043
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,-0.0589711889624596,3.59183669090271,0.0,0.0,0.0,1.89902973175049,0.932142496109009,45.6100006103516,0.206883445382118,0.930532336235046,21.2622108459473,0.13592617213726,18.1702175140381
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874,0.0,62.6835975646973,0.031750425696373,12.5561504364014
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.115531235933304,2.5,0.0,0.0,0.0,0.757674813270569,0.24280709028244,,0.240633562207222,1.43480038642883,42.2110023498535,-0.0379353202879429,19.1393203735352
+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,-0.0712106227874756,9.58579921722412,0.0,0.0,0.16666667163372,0.721085786819458,0.427973181009293,159.699996948242,0.605052053928375,1.66264796257019,43.9210891723633,0.20611684024334,34.3384819030762
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,-0.161003842949867,2.21453285217285,1.0,0.0,0.25,0.424472123384476,0.131597489118576,46.5299987792969,0.340864390134811,0.367900490760803,13.3234071731567,0.106573946774006,12.3283681869507
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,27.1382598876953,0.0365601144731045,8.85521221160889
+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,-0.183246836066246,4.23140478134155,0.0,0.0,0.5,1.27753162384033,0.815415441989899,106.349998474121,0.347420930862427,1.23224484920502,28.1166439056396,0.152023047208786,29.893159866333
+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%2C1-4H3,0.26993465423584,5.48960304260254,0.0,0.0,0.16666667163372,2.4225537776947,1.64914071559906,,0.857136726379395,1.84358870983124,46.6746520996094,-0.0663617625832558,35.5846214294434
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,-0.0746820494532585,1.5625,0.0,0.0,0.0,1.95223665237427,0.998824298381805,0.0,0.298728197813034,4.48108768463135,58.2765197753906,-0.149364098906517,23.7104244232178
+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,-0.258606433868408,4.15879011154175,1.0,0.0,0.25,3.05255317687988,1.60999727249146,,0.37355563044548,2.31317949295044,39.1094207763672,0.294597148895264,31.7864189147949
+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,-0.213020637631416,6.1875,2.0,0.0,0.25,0.200148522853851,0.0807488411664963,110.559997558594,0.561537504196167,0.224165916442871,17.7633590698242,0.0140708051621914,15.5468530654907
+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%2C1-2H3,0.000379105564206839,3.0625,2.0,0.0,0.100000001490116,1.19927704334259,0.683928191661835,40.4599990844727,0.112190566956997,1.93594992160797,18.5489387512207,-0.0228597111999989,18.6641845703125
+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,-0.387172669172287,5.03999996185303,0.0,0.0,0.0,0.715730845928192,0.528456151485443,,0.357147037982941,0.606863439083099,24.5126934051514,0.350153028964996,18.6135902404785
+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%2C1-2H3,0.081038810312748,5.79561042785645,0.0,0.0,0.0,2.79886937141418,1.34226477146149,59.3199996948242,0.536445260047913,2.83225297927856,117.199577331543,-0.00556599581614137,43.1319961547852
+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,-0.0117731476202607,5.25,0.0,0.0,1.44224953651428,1.59360158443451,0.937587320804596,97.5400009155273,0.491315126419067,1.29876804351807,33.0439605712891,0.0322883389890194,28.9563312530518
+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,-0.508147478103638,3.02958583831787,0.0,1.0,0.25,2.91153860092163,2.15002489089966,,0.626493692398071,4.90544033050537,40.3637847900391,0.44041919708252,40.1371078491211
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,-0.00194008101243526,1.79999995231628,1.0,0.0,0.0,0.308288514614105,0.0569202154874802,46.25,0.0707517489790916,0.197177410125732,9.13445663452148,-0.00484593026340008,8.49827766418457
+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%2C1H3,0.179964393377304,2.87970614433289,0.0,0.0,0.200000002980232,1.77165150642395,1.07084047794342,,0.512093722820282,1.37785613536835,33.5239028930664,0.0792026743292809,25.1182308197021
+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%2C1-3H3,0.303887844085693,3.62130188941956,0.0,0.0,0.200000002980232,1.29280471801758,0.69880086183548,,0.697533071041107,1.17084240913391,23.8178520202637,-0.00527224410325289,24.0172805786133
+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,-0.00631338218227029,3.36596059799194,2.0,0.0,0.142857149243355,1.86355423927307,0.898856818675995,52.8199996948242,0.254031389951706,2.42541885375977,36.3344345092773,-0.0435420349240303,24.9000301361084
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.00738464342430234,1.70414197444916,1.0,0.0,0.0,0.430706411600113,0.136375516653061,20.2299995422363,0.0577729977667332,0.69114488363266,9.77446937561035,-0.0144942896440625,9.33209228515625
+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,-0.0403198376297951,2.20415234565735,0.0,0.0,0.0,1.37801265716553,0.744451701641083,,0.107339143753052,0.835825800895691,17.079963684082,-0.0116993337869644,18.6647415161133
+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%29,0.130103036761284,3.96000003814697,0.0,0.0,0.0,0.794103801250458,0.357253581285477,41.5699996948242,0.343046694993973,0.777153849601746,59.5270042419434,-0.0171118266880512,21.5350666046143
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,-0.252439826726913,3.515625,0.0,0.0,0.0,0.584344267845154,0.368961304426193,44.7599983215332,0.582213878631592,0.464261829853058,15.0978765487671,0.249255999922752,14.3246440887451
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.00603675283491611,1.79999995231628,0.0,0.0,0.0,1.45710682868958,0.5,,0.113983675837517,1.70710682868958,8.35998821258545,0.0183147843927145,8.66474056243896
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0697282329201698,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.20918470621109,1.94381725788116,36.8510131835938,-0.104592353105545,12.8069496154785
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0347242802381516,5.53086423873901,1.0,0.0,0.0,0.167138949036598,0.0954124182462692,79.4800033569336,0.279083609580994,0.444746911525726,18.3966674804688,0.0902719870209694,14.0557765960693
+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%2C1-3H3,0.091221734881401,4.4963264465332,1.0,0.0,0.0,1.34212267398834,0.743900299072266,60.1699981689453,0.418490797281265,1.87243902683258,30.3416557312012,-0.0349109284579754,25.1389274597168
+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%2C1-2H3,0.0854881331324577,5.79561042785645,0.0,0.0,0.0,2.28256034851074,1.07736527919769,59.3199996948242,0.558789670467377,2.40368151664734,46.1089019775391,-0.000114276852400508,35.7301216125488
+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,-0.354140281677246,3.55555558204651,0.0,,0.0,2.71691417694092,1.82020795345306,130.029998779297,0.504751443862915,4.74324178695679,40.3092918395996,0.293909937143326,40.5249900817871
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,-0.0708579793572426,7.03999996185303,0.0,0.0,0.0,1.3264023065567,0.772484064102173,45.6100006103516,0.208113744854927,0.913992822170258,21.2622108459473,0.144861578941345,17.1702175140381
+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%2C1-3H3,0.236136689782143,5.09342575073242,0.0,0.0,0.0,2.37747883796692,1.67750775814056,,0.971291303634644,1.70890617370605,41.9068870544434,-0.0241425950080156,34.9095115661621
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-0.00217214855365455,3.5,0.0,0.0,3.1143274307251,0.58013653755188,0.238571837544441,102.419998168945,0.178043529391289,0.535280406475067,20.7267780303955,0.0253361593931913,18.8193511962891
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,-0.253500878810883,4.44444465637207,0.0,1.0,0.0,0.284269422292709,0.146458253264427,54.5699996948242,0.62253075838089,0.504617691040039,35.1737976074219,0.545852959156036,24.6407566070557
+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%29,0.0135939018800855,10.0017232894897,0.0,0.0,0.0,2.0638587474823,1.10510015487671,,0.735583603382111,1.99808990955353,45.4522171020508,0.177283003926277,41.8478088378906
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.015625,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,26.601655960083,0.0,39.9024810791016
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,-0.0365978591144085,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0772592276334763,0.0,20.4255065917969,0.0113530382514,7.90347480773926
+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,-0.134347945451736,11.4667711257935,3.0,0.0,0.607379555702209,7.5932936668396,4.62508964538574,,2.11632251739502,6.3322696685791,75.2025527954102,-0.0454118326306343,78.3025741577148
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0129863806068897,3.25,0.0,0.0,3.1143274307251,0.676073610782623,0.311330437660217,102.419998168945,0.17491489648819,0.878476858139038,21.7267780303955,0.0294029656797647,19.8193511962891
+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,-0.177381709218025,6.57439422607422,0.0,0.0,0.25,2.33313965797424,1.68657195568085,81.0299987792969,0.404798656702042,1.66449368000031,30.8111476898193,-0.121960677206516,27.0554981231689
+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%2C1-7H3,0.0228212457150221,13.1944446563721,0.0,0.0,0.0,1.06205248832703,0.934358060359955,35.5299987792969,0.437928080558777,1.66695773601532,24.3234062194824,0.0441020168364048,22.6604595184326
+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,-0.0961920469999313,3.70370364189148,0.0,0.0,0.0,0.660433828830719,0.272253513336182,32.3400001525879,0.261200189590454,0.673308968544006,22.2071990966797,0.191924899816513,16.1147556304932
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,18.4255065917969,0.0174320582300425,5.90347480773926
+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,-0.2851822078228,4.23140478134155,0.0,1.0,0.0,1.43395364284515,0.720889091491699,54.5699996948242,0.666208922863007,1.72501111030579,58.5993041992188,0.544003784656525,37.5442314147949
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,-0.0118222991004586,1.4693877696991,1.0,0.0,0.0,0.366929084062576,0.165854141116142,20.2299995422363,0.0539319403469563,0.616456806659698,9.77446937561035,0.00621890975162387,9.33209228515625
+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%2C1-5H3,0.00276576145552099,4.30839014053345,0.0,0.0,0.0,1.6330189704895,0.932654917240143,,0.537991583347321,2.1981954574585,40.4688911437988,0.10136341303587,29.422477722168
+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%2C22H2,0.177783161401749,4.54321002960205,0.0,0.0,0.0,2.21415400505066,1.25060284137726,,0.949873328208923,2.51486754417419,58.7799453735352,-0.0919504836201668,41.481071472168
+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,-0.0583386234939098,8.62809944152832,2.0,0.0,0.25,1.30607664585114,0.602151036262512,83.6399993896484,1.34256958961487,1.27839088439941,55.5469589233398,0.337180703878403,42.2633094787598
+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,-0.0243804603815079,24.0,0.0,0.0,0.0,1.77255725860596,1.13911056518555,135.830001831055,0.274783402681351,0.102062076330185,27.5199165344238,0.112157717347145,25.6618518829346
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,-0.00867316219955683,2.22222232818604,1.0,0.0,0.0,0.538210809230804,0.341227769851685,,0.149716675281525,0.100000001490116,9.13445663452148,0.0312913693487644,8.66446208953857
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,-0.305433213710785,3.49519896507263,0.0,1.0,0.0,1.51746463775635,0.818833470344543,,0.587785661220551,2.60245728492737,53.5998229980469,0.367950886487961,36.3745613098145
+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,-0.345245897769928,4.34567880630493,0.0,0.0,0.595275402069092,1.79836523532867,1.00670182704926,,0.699753224849701,1.84699952602386,51.3207092285156,0.349033504724503,39.8184700012207
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,-0.144587486982346,1.70132327079773,0.0,0.0,1.62865054607391,2.05656957626343,0.98984706401825,,0.324301987886429,2.93629193305969,27.3533821105957,0.0306772291660309,28.9047393798828
+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,-0.0679980739951134,4.88888883590698,1.0,0.0,0.0,0.538180232048035,0.276656687259674,41.8199996948242,0.300720065832138,0.483002573251724,23.6216793060303,0.169149279594421,17.2803840637207
+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,-0.082731194794178,4.81663513183594,0.0,0.0,0.0,1.39078009128571,0.839963138103485,45.6100006103516,0.237367153167725,1.14199006557465,30.9749641418457,0.143806740641594,22.121955871582
+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%2C1-2H3,0.202155575156212,6.11999988555908,0.0,0.0,0.512992799282074,0.817119419574738,0.387391597032547,78.9000015258789,0.850766003131866,0.571114242076874,24.6468143463135,0.116195566952229,22.9888286590576
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,-0.391737699508667,3.5,0.0,0.0,3.1143274307251,0.667389750480652,0.266233772039413,,0.263083457946777,0.654698491096497,21.8067417144775,0.38452285528183,20.3978710174561
+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%29,0.0627132728695869,1.75999999046326,0.0,0.0,0.0,1.62337851524353,1.03595471382141,,0.195644080638885,0.851616382598877,21.2077178955078,-0.0122238481417298,20.3366813659668
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.117517948150635,5.48096895217896,1.0,0.0,0.16666667163372,0.480935782194138,0.123080663383007,99.7900009155273,0.500825941562653,0.739745199680328,23.5311241149902,0.0755857601761818,18.8864231109619
+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,-0.386142015457153,7.90842866897583,2.0,0.0,0.090909093618393,0.95037716627121,0.393195003271103,185.960006713867,0.74254035949707,0.662158608436584,38.7933349609375,0.554872155189514,28.6616039276123
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.156959161162376,0.0,2.77446913719177,0.0,1.33209192752838
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,-0.193389430642128,7.875,0.0,1.0,0.0,5.30291700363159,5.70128536224365,110.959999084473,0.323013633489609,4.59107398986816,40.5826110839844,0.203384175896645,36.3139381408691
+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,-0.00755815440788865,8.71005916595459,0.0,0.0,2.07621812820435,1.68630254268646,1.02587997913361,94.5800018310547,0.386456578969955,0.750617384910583,31.3667907714844,-0.0165358185768127,29.5425109863281
+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,-0.364670753479004,3.51734066009521,6.0,0.0,6.59288120269775,4.43105220794678,2.89141702651978,201.850006103516,0.962012469768524,4.47846221923828,49.4029502868652,-0.00809720903635025,42.6053047180176
\ 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 fbd5664..52db239 100644
--- a/cv/data/csv/MOU_all_pc.csv
+++ b/cv/data/csv/MOU_all_pc.csv
@@ -1,402 +1,402 @@
-SMILES,Weta2.unity,khs.sssN,RNCG,SCH-7,WD.unity,RNCS,MDEC-23,LogP,MDEN-23,BCUTp-1l,XLogP,RPCG,MLogP,THSA,BCUTw-1h,geomShape,ALogp2,BCUTc-1h,FractionRotatableBonds,ATSc3,Wnu2.unity,Wlambda1.unity,ATSc4,Wnu1.unity,VCH-7,ATSc5,WK.unity,Weta3.unity,BCUTp-1h,Weta1.unity
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.385848432779312,0.0,0.377663969993591,0.0,1.4552800655365,24.2228965759277,1.0,1.9249,0.0,5.42349481582642,1.68900001049042,0.187073335051537,1.78999996185303,355.120635986328,34.9693794250488,0.605433464050293,3.18158578872681,0.114273779094219,0.25,-0.00440725963562727,0.248330801725388,2.46658837568248e-05,-0.000162440846906975,5.99460736339097e-06,0.0,0.0,0.313747406005859,0.572235703468323,7.92974948883057,0.497195899486542
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.308224409818649,0.0,0.3819200694561,0.0,1.24349868297577,21.4370918273926,2.0,2.3836,0.0,6.09799766540527,3.0550000667572,0.173232227563858,1.46000003814697,290.461120605469,78.91943359375,0.64533132314682,6.2235279083252,0.102133847773075,0.4,-0.0550944581627846,0.287291556596756,0.703384160995483,-0.00328892027027905,0.199644237756729,0.0,0.0205029882490635,0.134798154234886,0.588407874107361,10.7745018005371,0.346866458654404
-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%29,0.448520958423615,1.0,0.210286468267441,0.715386986732483,1.14303302764893,6.32351016998291,6.98857831954956,1.2375,0.877205312252045,5.75795888900757,1.47300004959106,0.143205851316452,2.11999988555908,386.837219238281,14.0147838592529,0.771183669567108,0.102656163275242,0.164086848497391,0.0,-0.0100867655128241,0.238401621580124,0.15127058327198,0.0310797151178122,0.0121206091716886,0.158119574189186,0.032345786690712,0.312108337879181,0.567053616046906,10.1326465606689,0.127458423376083
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.394278764724731,0.0,0.331758260726929,0.144337564706802,1.21894145011902,5.02638864517212,7.67819404602051,2.4323,0.0,4.86938667297363,2.54399991035461,0.101118057966232,2.45000004768372,430.125854492188,15.9982604980469,0.758163273334503,1.53586447238922,0.106572493910789,0.307692307692308,-0.0449164845049381,0.299823224544525,0.538177728652954,0.15249215066433,0.0475654937326908,0.0366521999239922,-0.120921172201633,0.239458456635475,0.476901978254318,8.94060325622559,0.347760766744614
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.479386389255524,1.0,0.448252946138382,0.0,1.3297393321991,18.625207901001,0.0,0.9068,0.0,4.38074636459351,0.247999995946884,0.578370928764343,1.46000003814697,250.107620239258,34.9693794250488,0.77766489982605,0.329246431589127,0.355639487504959,0.2,0.158799096941948,0.422144323587418,0.270764112472534,-0.0644742920994759,0.0720244795084,0.0,0.0,0.129373386502266,0.537014484405518,7.16250705718994,0.313338458538055
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.602334439754486,0.0,0.312163054943085,0.0589255653321743,1.65004360675812,9.4590129852295,3.94154000282288,0.2599,0.0,4.72432136535645,-0.824999988079071,0.199549213051796,1.67999994754791,259.955474853516,15.9949178695679,0.80469673871994,1.331946849823,0.186541929841042,0.1,0.0246929880231619,0.226425871253014,0.677359580993652,-0.0789599865674973,0.0995842590928078,0.0124225998297334,0.091446541249752,0.255492389202118,0.569417715072632,8.41463088989258,0.478291451931
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.503461003303528,0.0,0.275504916906357,0.284517794847488,1.43612575531006,5.73680257797241,14.3116302490234,2.4418,0.0,5.58554124832153,0.924000024795532,0.113046564161777,2.67000007629395,426.849151611328,14.0040874481201,0.712593555450439,0.228866562247276,0.0998508855700493,0.125,-0.00719576934352517,0.143217459321022,1.22984099388123,0.00160848628729582,0.0958103984594345,0.0713587254285812,0.0099826417863369,0.320729106664658,0.536206662654877,9.25030708312988,0.396458148956299
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,0.0,,0.102062076330185,,,2.82842707633972,1.0921,0.0,3.51624727249146,1.057000041008,,1.78999996185303,,16.0007247924805,,0.120062246918678,0.203258097171783,0.142857142857143,-0.113162949681282,,,0.13036136329174,,0.00925925932824612,-0.0509975180029869,,,6.5589337348938,
-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%29,0.444709867238998,0.0,0.198499113321304,0.223191991448402,1.41119194030762,3.85536623001099,11.6394462585449,0.869100000000001,0.0,4.82495021820068,0.101999998092651,0.140928372740746,2.33999991416931,462.129852294922,15.9969301223755,0.785764455795288,2.93951034545898,0.244852110743523,0.238095238095238,-0.0994371995329857,0.132205575704575,0.913221776485443,0.194078221917152,0.0511830672621727,0.045953344553709,-0.223642662167549,0.362458527088165,0.542803406715393,9.70279121398926,0.423678696155548
-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%29,0.524708032608032,1.0,0.185648679733276,0.107038088142872,1.66057527065277,3.98644590377808,10.9631490707397,-0.1265,0.0,4.10146331787109,-0.565999984741211,0.155233219265938,2.23000001907349,513.470153808594,34.9698524475098,0.818179786205292,1.50013506412506,0.295597225427628,0.421052631578947,-0.164350301027298,0.184056773781776,1.03798806667328,0.148728415369987,0.0722501277923584,0.0320644564926624,0.00216780556365848,0.30776983499527,0.652513325214386,10.3184604644775,0.483353853225708
-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%2C1-4H3,0.33144548535347,0.0,0.150228843092918,0.096225045621395,1.31491219997406,0.513401627540588,19.6782150268555,6.43300000000001,0.0,5.07698106765747,7.65399980545044,0.141805157065392,3.66000008583069,742.400329589844,15.9979391098022,0.94630342721939,0.59382438659668,0.295188248157501,0.571428571428571,0.196051120758057,0.185662925243378,1.59775233268738,-0.035453774034977,0.0536987781524658,0.0277777779847383,-0.322182655334473,0.320478707551956,0.549456655979156,9.83025169372559,0.434010058641434
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.738163769245148,0.0,0.838823616504669,0.0,1.68989098072052,23.5781898498535,0.0,1.2796,0.0,5.1578631401062,0.757000029087067,0.210752800107002,1.78999996185303,247.771881103516,15.9974174499512,0.343233495950699,0.233965694904327,0.0796170309185982,0.0,0.0034948168322444,0.384772956371307,0.287401109933853,0.0,0.091500535607338,0.0,0.0,0.142794892191887,0.58813202381134,5.96626329421997,0.363595217466354
-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,0.511210978031158,0.0,0.0818469971418381,0.675262272357941,1.45891082286835,1.12740218639374,31.8787746429443,5.7372,0.0,7.21006488800049,5.95599985122681,0.0842571407556534,3.66000008583069,547.587890625,12.1502704620361,0.859646201133728,9.69201469421387,0.148047715425491,0.0,0.0,0.278654187917709,3.38661266141571e-07,0.0,2.47956446486342e-08,0.208587795495987,0.0,0.291009336709976,0.514210760593414,11.6682014465332,0.43348902463913
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.588813722133636,0.0,0.643164932727814,0.0,1.55549144744873,17.5788917541504,0.0,1.0816,0.0,5.71635961532593,-0.0410000011324883,0.203332528471947,1.89999997615814,222.030624389648,14.0030765533447,0.445632696151733,0.079185962677002,0.145878687500954,0.0,0.000813454913441092,0.43276908993721,2.3196640164258e-09,0.00331744039431214,6.14148509825441e-10,0.0,0.0,0.175423175096512,0.570150315761566,6.16526651382446,0.396527409553528
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.458141148090363,0.0,0.487739443778992,0.20412415266037,1.2358900308609,8.94946479797363,5.85380077362061,1.8856,0.0,5.87873315811157,1.10800004005432,0.200294524431229,2.23000001907349,324.115417480469,14.0030784606934,0.518728017807007,1.20890021324158,0.139932289719582,0.0,0.000468422949779779,0.291220605373383,0.16421914100647,0.00116423820145428,0.0224283691495657,0.0620014108717442,-0.0036170668900013,0.26476326584816,0.564655601978302,8.31507873535156,0.213093265891075
-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%2C1H3,0.448293387889862,1.0,0.239826425909996,0.144337564706802,1.28175628185272,1.31135702133179,11.8647785186768,2.7778,0.0,5.62158155441284,3.43700003623962,0.0527256280183792,3.10999989509583,593.590576171875,34.9688529968262,0.637986958026886,7.92478799819946,0.0910941958427429,0.363636363636364,-0.101993225514889,0.198591083288193,2.25917530059814,0.203186631202698,0.142308115959167,0.0357750318944454,-0.0878813937306404,0.24432560801506,0.477101534605026,10.4890012741089,0.356361329555511
-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%2C1-4H3,0.54226553440094,0.0,0.170813784003258,2.28262734413147,1.61425173282623,0.0,21.3274383544922,4.6076,0.0,4.42728090286255,3.28200006484985,0.147010937333107,3.54999995231628,520.658935546875,34.9688529968262,0.802102744579315,1.61874723434448,0.259187608957291,0.0909090909090909,-0.0642691105604172,0.166933432221413,2.06489419937134,0.102373585104942,0.132530406117439,1.61046206951141,-0.143757075071335,0.275402128696442,0.536942005157471,13.5527124404907,0.535044133663177
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.442380636930466,0.0,0.429684996604919,0.0,1.41649544239044,12.6529970169067,1.0,1.1823,0.0,4.46358871459961,1.07099997997284,0.23135744035244,2.00999999046326,313.862213134766,15.9959182739258,0.716614246368408,0.186364889144897,0.132441684603691,0.375,-0.118175946176052,0.169790476560593,1.06428241729736,0.0974648296833038,0.139671742916107,0.0,-0.000637492572423071,0.267903327941895,0.571502685546875,8.01995182037354,0.402612060308456
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.610866189002991,0.0,0.644758880138397,0.0,1.53673720359802,34.6858215332031,0.0,0.4241,0.0,3.33474826812744,0.570999979972839,0.300661385059357,1.46000003814697,237.861633300781,34.9693794250488,0.608465433120728,0.122570008039474,0.143939793109894,0.333333333333333,-0.0941426753997803,0.312803119421005,0.228294089436531,0.0433878935873508,0.100824311375618,0.0,0.0,0.189779415726662,0.637585461139679,5.98385858535767,0.288285613059998
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.499998867511749,0.0,0.225695297122002,0.0,1.64278888702393,15.020359992981,0.0,3.1603,0.0,7.06024980545044,3.22900009155273,0.500237584114075,1.12999999523163,324.134490966797,34.9729766845703,0.597106635570526,8.33938884735107,0.334519654512405,0.166666666666667,-0.121731474995613,0.30801385641098,0.789725363254547,0.0872979238629341,0.240021347999573,0.0,0.0,0.0889736041426659,0.790293872356415,11.6964206695557,0.352496117353439
-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%29,0.495176643133163,0.0,0.168481737375259,0.348461717367172,1.28024566173553,5.94493103027344,11.4985065460205,2.9532,0.0,3.98049855232239,0.679000020027161,0.0937473028898239,2.33999991416931,596.342712402344,34.9688529968262,0.672004699707031,4.0699028968811,0.145626917481422,0.24,0.0763043835759163,0.38298225402832,1.55893349647522,-0.0740996673703194,0.0873811915516853,0.141539007425308,-0.0252956040203571,0.14722740650177,0.412867307662964,11.7244691848755,0.372201681137085
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.387522280216217,0.0,0.45930016040802,0.0,1.30749297142029,23.1652946472168,0.0,-0.1635,0.0,4.16948843002319,-0.397000014781952,0.289791762828827,1.35000002384186,212.711410522461,15.9949159622192,0.570554733276367,0.445155829191208,0.150434866547585,0.0,0.00138602964580059,0.335970044136047,0.259846270084381,-0.00173709692899138,0.0678487047553062,0.0,0.0,0.19713594019413,0.554071068763733,5.71250486373901,0.365899562835693
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.518230020999908,0.0,0.487908631563187,0.20412415266037,1.31878471374512,9.11064052581787,5.85380077362061,1.8856,0.0,5.80014562606812,1.10800004005432,0.200358912348747,2.23000001907349,318.727203369141,14.0030784606934,0.532199442386627,1.20890021324158,0.106735751032829,0.0,0.000214335726923309,0.323007702827454,0.164610043168068,-0.00383385550230742,0.0227696001529694,0.0620014108717442,0.00516740651801229,0.240667030215263,0.582639813423157,8.3963794708252,0.217914864420891
-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%2C1-5H3,0.444926530122757,1.0,0.121911883354187,1.06582605838776,1.31574165821075,0.0416629426181316,38.9654388427734,10.4663,0.0,4.8863673210144,4.80000019073486,0.104098469018936,5.19999980926514,793.247680664062,34.969856262207,0.763043940067291,6.75272178649902,0.262490808963776,0.291666666666667,-0.0861458033323288,0.355562895536423,4.11373949050903,0.133353546261787,0.197565734386444,0.893241763114929,-0.0011835447512567,0.0851535275578499,0.483144581317902,12.7248973846436,0.387670576572418
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.379592329263687,0.0,0.338667839765549,0.310301214456558,1.29714024066925,8.54535961151123,8.83114051818848,2.3678,0.0,5.32294368743896,2.64800000190735,0.170934543013573,2.33999991416931,374.500366210938,15.9959192276001,0.829864978790283,0.0265038404613733,0.206126391887665,0.153846153846154,0.0791313424706459,0.141492024064064,0.491490513086319,0.00869257375597954,0.0476536974310875,0.0647992268204689,-0.00417374027892947,0.358140707015991,0.540516436100006,8.72925853729248,0.377031475305557
-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%2C17H2,0.497125327587128,0.0,0.228440493345261,0.453905135393143,1.35336148738861,4.0234203338623,14.0497217178345,3.5692,0.0,6.01527261734009,1.80400002002716,0.148967191576958,2.45000004768372,420.0205078125,78.91943359375,0.885336756706238,1.45323026180267,0.197130918502808,0.0,0.0102145653218031,0.280473530292511,0.143070444464684,-0.0514332093298435,0.0123744886368513,0.17352993786335,-0.180026113986969,0.280363976955414,0.539448976516724,12.0512847900391,0.31678718328476
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.44500520825386,0.0,0.332431435585022,0.184195280075073,1.21992087364197,5.27326965332031,5.85380077362061,0.8596,0.0,4.83090114593506,0.0719999969005585,0.118950508534908,1.89999997615814,304.929077148438,15.9949178695679,0.777408599853516,2.21592998504639,0.0930308029055595,0.1,-0.0213753432035446,0.293557733297348,0.191743209958076,0.0269944109022617,0.0250642020255327,0.0375987067818642,-0.0351531729102135,0.261033535003662,0.501892864704132,8.16068172454834,0.273022800683975
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.568038403987885,0.0,0.243461221456528,0.131445854902267,1.3921138048172,11.1560001373291,4.29827976226807,2.4264,0.0,3.64778113365173,3.00600004196167,0.24844266474247,1.89999997615814,316.144348144531,15.9959192276001,0.567712366580963,0.354501157999039,0.16107976436615,0.1,-0.0134109333157539,0.415601164102554,0.184323191642761,-0.00380472932010889,0.030681699514389,0.0402003787457943,-0.00809740088880062,0.165287867188454,0.583549201488495,8.05840015411377,0.240526169538498
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.495763212442398,0.0,0.265187621116638,0.0,1.33907699584961,2.43937420845032,0.0,1.0337,0.0,2.68936967849731,-0.689999997615814,0.419031977653503,1.24000000953674,267.280944824219,30.973762512207,0.730936050415039,0.0433472394943237,0.453101277351379,0.428571428571429,0.647864699363708,0.395272612571716,0.603654325008392,-0.425905048847198,0.0912277549505234,0.0,0.106260575354099,0.135124713182449,0.522035360336304,4.91875648498535,0.321278393268585
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.521444380283356,0.0,0.25900411605835,0.0721687823534012,1.38717567920685,6.1295747756958,3.04182171821594,1.4497,0.0,6.17334365844727,0.319000005722046,0.316032499074936,1.57000005245209,313.997192382812,31.9720706939697,0.805258572101593,6.46786642074585,0.333608150482178,0.181818181818182,0.126803621649742,0.225151017308235,0.791771769523621,-0.0253921505063772,0.111422136425972,0.0510310381650925,-0.0150663023814559,0.247570127248764,0.472064077854156,9.6496353149414,0.393667250871658
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.447964519262314,0.0,0.208656489849091,0.0721687823534012,1.35350835323334,4.65243339538574,3.96540641784668,2.5287,0.0,5.53627729415894,3.60500001907349,0.116024285554886,2.33999991416931,349.528503417969,12.1001262664795,0.64236718416214,2.08167195320129,0.0464405082166195,0.125,-0.00294717820361257,0.274516940116882,0.943919241428375,-0.000382288068067282,0.168313711881638,0.039283711463213,0.00081233453238383,0.167877018451691,0.423062145709991,8.69313049316406,0.48248165845871
-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%2918,0.401108771562576,0.0,0.0877137333154678,11.3125,1.16490066051483,3.34200167655945,0.0,6.223,0.0,9.8203125,6.35799980163574,0.126115366816521,1.24000000953674,473.56787109375,34.9799118041992,0.588476479053497,34.2224998474121,0.228884190320969,0.0,-0.126361042261124,0.311087131500244,1.77187514305115,-0.694082379341125,0.257881075143814,13.5892601013184,0.196705862879753,0.0732738450169563,0.410150408744812,17.4356994628906,0.353641510009766
-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%2C1H3,0.44837874174118,0.0,0.200345665216446,0.435882389545441,1.46246421337128,9.52267456054688,17.8824920654297,3.8385,0.577350258827209,,6.9210000038147,0.143894895911217,2.67000007629395,552.287719726562,,0.97254204750061,0.0277888905256987,,0.12,-0.134345144033432,0.179620355367661,0.642092764377594,-0.0303812120109797,0.0352500155568123,0.118647456169128,0.0746041536331177,0.338847219944,0.570821166038513,,0.443264305591583
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.437931329011917,,0.338392823934555,0.142258897423744,1.34995627403259,11.8632001876831,6.29469060897827,2.0001,,4.69335746765137,0.61599999666214,0.205735564231873,2.00999999046326,220.19677734375,15.9959192276001,0.922457575798035,0.103555239737034,0.137440055608749,0.0909090909090909,0.0124858040362597,0.172881662845612,0.483025163412094,-0.00854060240089893,0.0569176711142063,0.0248451996594667,-0.0379810817539692,0.327650487422943,0.551906943321228,8.32169437408447,0.360117971897125
-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,0.504258871078491,0.0,0.244399026036263,0.671273171901703,1.55008697509766,0.604644179344177,10.1808624267578,3.0257,0.577350258827209,3.42927932739258,2.58500003814697,0.193092212080956,2.00999999046326,429.191284179688,15.9969272613525,0.73223340511322,0.03515625,0.27791365981102,0.105263157894737,-0.0547844134271145,0.260089844465256,6.55795083730482e-05,0.150061786174774,5.66795415579691e-06,0.120751820504665,-0.0731065422296524,0.304928362369537,0.562727987766266,9.62836265563965,0.483100146055222
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.552303791046143,2.0,0.276108384132385,0.117851130664349,1.18019461631775,0.870130777359009,0.0,-0.1574,2.0,3.20574235916138,-0.512000024318695,0.079826757311821,1.24000000953674,351.341369628906,16.0168724060059,0.674219906330109,0.0328334383666515,0.173813924193382,0.2,0.0126407528296113,0.345586568117142,0.501205801963806,-0.000114329952339176,0.09646787494421,0.0447213612496853,-0.0702339708805084,0.168459162116051,0.371897369623184,7.13404893875122,0.2559934258461
-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%2C3-4H2,0.534293353557587,1.0,0.194431900978088,0.615596115589142,1.40796518325806,5.37108373641968,6.99928522109985,3.4588,0.0,6.02031230926514,2.76999998092651,0.188113421201706,1.67999994754791,442.177795410156,34.9720077514648,0.933929324150085,7.41854190826416,0.269728600978851,0.157894736842105,-0.0395347066223621,0.163548812270164,0.668029844760895,-0.0138863427564502,0.0567034818232059,0.278502225875854,0.00565024605020881,0.334810793399811,0.520355045795441,14.4949722290039,0.353316783905029
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.292324870824814,0.0,0.336679548025131,0.0,1.20786201953888,22.1470375061035,2.0,2.0714,0.0,5.65861177444458,2.37899994850159,0.192337721586227,1.46000003814697,281.14892578125,34.9710578918457,0.602641463279724,4.8651123046875,0.114917285740376,0.4,-0.0746820494532585,0.270075559616089,0.718906223773956,-3.46944695195361e-18,0.208780407905579,0.0,0.0248940158635378,0.140858024358749,0.579317688941956,9.03900241851807,0.336219489574432
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.40783479809761,0.0,0.506360113620758,0.0,1.26287794113159,11.0509309768677,0.0,-0.9205,0.0,3.95105862617493,-0.790000021457672,0.261896342039108,1.35000002384186,245.439025878906,14.1130752563477,0.858423948287964,0.834664940834045,-0.00142072385642678,0.0,-0.00267730373889208,0.229594334959984,0.195730805397034,0.0,0.0769803076982498,0.0,0.0,0.270069032907486,0.606154680252075,4.61719274520874,0.248888462781906
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.430033683776855,,0.362385421991348,0.222222223877907,1.15893375873566,10.0623168945312,0.0,4.6592,0.0,6.18343162536621,3.61999988555908,0.221260190010071,1.46000003814697,324.4423828125,34.9729766845703,0.395747035741806,7.20278263092041,0.171827271580696,0.0,-0.111216224730015,0.450024336576462,4.78273811665986e-08,-0.0553342513740063,8.14897749279453e-09,0.0955731347203255,-4.31625630881172e-06,0.162481740117073,0.489688515663147,11.1922044754028,0.23921149969101
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.457210868597031,1.0,0.348448485136032,0.0,1.43511748313904,15.7881574630737,1.39247667789459,1.1065,1.0,3.60474610328674,1.88100004196167,0.25725257396698,1.89999997615814,303.952087402344,16.0059261322021,0.848367989063263,0.000778410001657903,0.286287605762482,0.444444444444444,-0.03256731107831,0.145971417427063,0.935384571552277,0.0492390729486942,0.104291513562202,0.0,-0.00333867105655372,0.312302798032761,0.587588429450989,7.59640550613403,0.390318095684052
-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%2C1-2H3,0.412982106208801,1.0,0.177592813968658,0.124002821743488,1.25055766105652,0.0,8.86262512207031,5.1946,0.0,3.66730070114136,4.84499979019165,0.273385167121887,1.78999996185303,560.842712402344,19.0004138946533,0.822319984436035,0.322510421276093,0.396390616893768,0.347826086956522,0.0219641383737326,0.242580443620682,2.03235721588135,0.0942933037877083,0.153576985001564,0.0383675172924995,-0.0348346643149853,0.202881917357445,0.441487580537796,10.7771339416504,0.396087914705276
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.399982690811157,0.0,0.333333343267441,0.0,1.18534815311432,22.7199974060059,0.0,1.9864,0.0,5.93843698501587,2.07399988174438,0.712559044361115,1.24000000953674,264.560455322266,34.9710578918457,0.623540103435516,2.6153359413147,0.286561369895935,0.0,0.0365601144731045,0.39127242565155,0.450002431869507,0.0,0.217433214187622,0.0,0.0,0.0434707663953304,0.400001734495163,8.48476219177246,0.385363727807999
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.538143992424011,1.0,0.370579421520233,0.0,1.55384659767151,0.654867887496948,2.48111128807068,3.0988,0.0,6.17049980163574,2.74499988555908,0.136465519666672,1.89999997615814,471.443511962891,34.9693794250488,0.84084701538086,10.0267219543457,0.104249462485313,0.545454545454545,0.0329166315495968,0.188690677285194,0.902109920978546,-0.0232883598655462,0.0815628245472908,0.0,-0.0205881763249636,0.297309875488281,0.577628672122955,13.0387535095215,0.438073962926865
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.266473799943924,0.0,0.458762109279633,0.0,1.15006136894226,16.5664501190186,0.0,-0.5536,0.0,3.51569890975952,-0.633000016212463,0.287248551845551,1.24000000953674,154.616195678711,15.9979419708252,0.609120011329651,0.556515991687775,0.16349732875824,0.0,0.0266071762889624,0.0923622474074364,0.165013432502747,-0.00333040975965559,0.0503059886395931,0.0,0.0,0.392998814582825,0.633586764335632,4.55926418304443,0.250000774860382
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.372248649597168,0.0,0.346717715263367,0.0721687823534012,1.13503074645996,3.71267175674438,4.81370401382446,1.7497,0.0,3.8018946647644,1.33299994468689,0.288289874792099,2.23000001907349,316.95556640625,15.9959192276001,0.722136378288269,1.29549920558929,0.258673906326294,0.272727272727273,0.0635732114315033,0.14089760184288,0.483870595693588,-0.0248928684741259,0.0519298985600471,0.0226804614067078,-0.00212037307210267,0.355379372835159,0.574710130691528,8.24794387817383,0.188071891665459
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.327832996845245,1.0,0.222920119762421,0.139419376850128,1.28306198120117,4.03130483627319,0.0,2.2128,0.5,4.2667441368103,0.834999978542328,0.242071062326431,1.46000003814697,423.202667236328,34.970157623291,0.802238643169403,0.0070728100836277,0.32890847325325,0.357142857142857,0.346750259399414,0.217073887586594,1.23193979263306,-0.089303694665432,0.137521922588348,0.0414355918765068,-0.291282176971436,0.234053149819374,0.513214528560638,8.72513389587402,0.442014425992966
-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%29,0.557713389396667,1.0,0.261501520872116,0.0,1.73705303668976,8.8548002243042,2.82842707633972,-1.0504,1.0,3.73891568183899,-0.247999995946884,0.195351764559746,1.57000005245209,243.587768554688,15.9987049102783,0.826529085636139,0.00115599995478988,0.279163718223572,0.4,-0.0191472489386797,0.132651284337044,0.866386651992798,0.0491924658417702,0.0974810943007469,0.0,-0.226598292589188,0.327400714159012,0.592565298080444,7.38347673416138,0.586774408817291
-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,0.24041074514389,0.0,0.110931016504765,0.414201349020004,0.975380599498749,7.6140513420105,3.91398096084595,10.2161,0.0,8.95215797424316,8.16300010681152,0.107774540781975,1.78999996185303,614.621826171875,78.9263610839844,0.765878617763519,42.1188011169434,0.129849001765251,0.0454545454545455,-0.0509879812598228,0.154811277985573,1.58612310886383,-0.0173803828656673,0.138400182127953,0.312004715204239,-0.00905924383550882,0.280091404914856,0.490211337804794,16.5983848571777,0.244758486747742
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.412446588277817,0.0,0.357280254364014,0.0,1.41045522689819,5.10781812667847,0.0,1.4122,0.0,4.7848072052002,0.643999993801117,0.147497594356537,1.46000003814697,308.868621826172,34.9701538085938,0.705103993415833,0.629483580589294,0.184379518032074,0.714285714285714,0.0628999620676041,0.0894480720162392,0.50490790605545,0.162590682506561,0.0709596127271652,0.0,-0.225994199514389,0.379694253206253,0.585542380809784,6.25295686721802,0.412466257810593
-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%2C1H3,0.577602922916412,1.0,0.231047660112381,0.126679942011833,1.56486213207245,10.7845792770386,8.0069055557251,0.9507,0.516397774219513,3.88158941268921,1.08200001716614,0.122897759079933,1.89999997615814,418.944793701172,16.0170001983643,0.830240726470947,1.50234043598175,0.178883716464043,0.388888888888889,-0.167151227593422,0.226781755685806,1.16749227046967,0.116942562162876,0.0901370272040367,0.0335447043180466,0.0397315360605717,0.262310922145844,0.568191826343536,9.8278579711914,0.419067323207855
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.466363161802292,0.0,0.226421847939491,0.131445854902267,1.15103197097778,15.0231885910034,4.29827976226807,2.7714,0.0,3.73509383201599,2.77900004386902,0.267208397388458,1.67999994754791,355.68359375,34.9693794250488,0.569743454456329,0.486785292625427,0.183547109365463,0.1,-0.0326237194240093,0.373125314712524,0.0475823245942593,-0.0436793453991413,0.00867295358330011,0.043919637799263,0.0265223737806082,0.213651284575462,0.52444589138031,8.75554656982422,0.160222858190536
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.477339804172516,0.0,0.34882789850235,0.0721687823534012,1.27890181541443,8.47590923309326,3.04182171821594,0.9722,0.0,4.91909027099609,0.105999998748302,0.192207485437393,1.89999997615814,313.330047607422,14.0040798187256,0.788102447986603,0.00351649010553956,0.0986933708190918,0.125,-0.0030921611469239,0.292199671268463,0.100163005292416,-0.000550071068573743,0.0168544817715883,0.0160375069826841,-3.40748665621504e-05,0.268209367990494,0.535793960094452,7.87838125228882,0.265768051147461
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.551415205001831,1.0,0.266992032527924,0.0,1.52431237697601,0.841401398181915,0.0,2.57,1.0,3.38467359542847,2.42499995231628,0.0736788734793663,2.00999999046326,408.814025878906,16.0168170928955,0.672103881835938,1.29960000514984,0.173747673630714,0.7,0.0289574041962624,0.257618874311447,0.853930294513702,-0.0211941730231047,0.0916910916566849,0.0,-0.00434306636452675,0.238017529249191,0.584796488285065,7.83963680267334,0.388100743293762
-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%29,0.482215285301208,0.0,0.298197209835052,0.117851130664349,1.39426469802856,9.18868827819824,6.69682168960571,1.4822,0.0,4.33920240402222,0.805999994277954,0.167110800743103,2.00999999046326,311.029388427734,15.9959211349487,0.9082652926445,0.0323280394077301,0.151179894804955,0.230769230769231,-0.0318643823266029,0.11582075804472,0.264676988124847,0.0246256161481142,0.019076582044363,0.0335307456552982,0.00821152422577143,0.398826986551285,0.578677654266357,8.52972888946533,0.333371788263321
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.666666686534882,0.0,0.25,0.0,2.15150594711304,11.8549556732178,0.0,1.991,0.0,2.65272426605225,1.182000041008,0.5,1.24000000953674,197.000045776367,19.0020332336426,0.515426516532898,1.64249861240387,0.357081592082977,0.0,-0.1672533005476,0.338133037090302,2.40343656088271e-09,0.111502200365067,1.03587605160271e-09,0.0,0.0,0.246400237083435,0.802808225154877,3.66421484947205,0.682030975818634
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.420354038476944,,0.436047166585922,0.142258897423744,1.06293475627899,16.2056560516357,5.65685415267944,1.4008,0.0,4.66280746459961,0.975000023841858,0.263501137495041,2.00999999046326,254.719192504883,15.9959182739258,0.815545678138733,0.116758890450001,0.120789863169193,0.111111111111111,0.0023791769053787,0.226156309247017,0.0944031327962875,-0.00613918621093035,0.0136691089719534,0.0237628296017647,-0.0500536113977432,0.320130944252014,0.5249342918396,7.40144920349121,0.117646485567093
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.471969157457352,1.0,0.229636758565903,0.615596115589142,1.24387335777283,7.62540006637573,6.87156677246094,3.1964,0.0,5.88453102111816,2.41400003433228,0.277622014284134,1.67999994754791,361.068328857422,34.9710578918457,0.865123093128204,15.5511922836304,0.356705754995346,0.117647058823529,0.110318750143051,0.187055215239525,0.354898929595947,0.0260087978094816,0.0337355136871338,0.171335071325302,-0.228164657950401,0.334406942129135,0.498465210199356,13.2208757400513,0.273438930511475
-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%2C1H3,0.436899334192276,1.0,0.153866082429886,0.594116032123566,1.4491982460022,4.66237497329712,17.0301761627197,0.2374,0.0,4.92150735855103,0.137999996542931,0.11800279468298,2.67000007629395,472.063690185547,16.0066509246826,0.67370331287384,0.0552720092236996,0.360632508993149,0.037037037037037,-0.023308115079999,0.286925911903381,2.11416697502136,0.0416607372462749,0.157810792326927,0.301487296819687,0.0394603759050369,0.166447475552559,0.538406848907471,10.6020040512085,0.473892062902451
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.42555296421051,0.0,0.349160969257355,0.0,1.36654365062714,13.4438934326172,0.5,0.5157,0.0,3.96614265441895,0.9200000166893,0.295053899288177,1.46000003814697,189.356582641602,15.9982585906982,0.56314617395401,0.675519585609436,0.294877767562866,0.4,0.121631443500519,0.236482247710228,0.535639047622681,-0.0234279092401266,0.131117656826973,0.0,-0.00818125810474157,0.224300056695938,0.562925755977631,5.3898344039917,0.378064930438995
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.359905958175659,0.0,0.745722830295563,0.0,1.48414981365204,46.7599716186523,0.0,0.69598,0.0,3.51580190658569,0.319999992847443,0.416630834341049,1.67999994754791,260.134246826172,14.0499544143677,0.749796628952026,0.403860241174698,0.312460422515869,0.0,-0.0208298843353987,0.261642813682556,4.61337745782942e-10,-0.00327045749872923,1.69992700471688e-10,0.0,0.0,0.303767889738083,0.47959977388382,5.33800506591797,0.644644141197205
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.707129895687103,0.0,0.25,0.0,1.87910056114197,13.8313856124878,0.0,2.5938,0.0,6.56798601150513,2.57599997520447,0.354643374681473,1.24000000953674,272.488403320312,34.9720077514648,0.592591524124146,5.75616073608398,0.23259262740612,0.2,-0.104592353105545,0.287053763866425,0.721199631690979,0.0697282329201698,0.239405080676079,0.0,0.0,0.105155862867832,0.687969028949738,9.74158191680908,0.484001576900482
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.566699981689453,0.0,0.497684478759766,0.0,1.50134801864624,16.9300098419189,0.0,-0.6598,0.0,4.54363441467285,0.583999991416931,0.268374055624008,1.46000003814697,218.73649597168,14.0092763900757,0.49215430021286,0.404750436544418,0.039202619343996,0.333333333333333,-0.0336694791913033,0.193015590310097,0.508402109146118,0.0168347395956516,0.152767032384872,0.0,0.0,0.240663021802902,0.540389835834503,5.2450270652771,0.394258171319962
-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,0.416411280632019,0.0,0.195106759667397,0.861536383628845,1.21862661838531,6.88440275192261,25.5196952819824,3.5601,0.0,4.90078210830688,1.61300003528595,0.159760817885399,3.22000002861023,424.02685546875,15.9979343414307,0.688110589981079,3.70793533325195,0.295191198587418,0.0740740740740741,0.0759906694293022,0.413236081600189,2.02137470245361,-0.0209609065204859,0.146292224526405,0.193665519356728,0.00423676846548915,0.0803537666797638,0.38110089302063,13.1256303787231,0.421114474534988
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.558958828449249,0.0,0.332759171724319,0.0589255653321743,1.61282300949097,10.0262460708618,4.74510288238525,0.8649,0.0,4.74516582489014,0.665000021457672,0.212690487504005,1.89999997615814,290.999114990234,15.9949178695679,0.817751407623291,0.281642496585846,0.185020476579666,0.1,0.0150372451171279,0.231034100055695,0.811546325683594,-0.00462723290547729,0.11577196419239,0.0160375069826841,7.84504300099798e-05,0.239895448088646,0.588460505008698,8.58138084411621,0.465403616428375
-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%2C1H3,0.451553165912628,1.0,0.264260560274124,0.619346439838409,1.17967283725739,5.26808834075928,17.9952964782715,3.1085,0.0,4.40842008590698,1.75199997425079,0.209171205759048,2.77999997138977,476.961059570312,15.9959230422974,0.839925944805145,0.899841964244843,0.227203205227852,0.1,-0.0341699831187725,0.128086224198341,0.523740470409393,0.0136532988399267,0.0334999412298203,0.218667790293694,-0.0104576088488102,0.378810375928879,0.538561582565308,10.1284475326538,0.189558073878288
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.436081975698471,0.0,0.422529369592667,0.222222223877907,1.1954665184021,8.56182765960693,5.11154460906982,3.229,0.0,6.44328546524048,2.0550000667572,0.175448760390282,1.67999994754791,367.682647705078,34.9710578918457,0.600180268287659,1.72344386577606,0.139415115118027,0.0,-0.0266903396695852,0.388675272464752,0.00792734138667583,-0.0425612591207027,0.00139245903119445,0.0828964710235596,0.0172219071537256,0.207449212670326,0.493857949972153,9.72657775878906,0.265526533126831
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.584207713603973,0.0,0.471282511949539,0.222222223877907,1.51859033107758,8.63361835479736,5.65685415267944,2.194,0.0,5.95733261108398,1.5,0.19353649020195,2.33999991416931,342.602905273438,14.0030784606934,0.509430050849915,2.38980674743652,0.0673320740461349,0.0,-0.00169519090559334,0.330753862857819,0.211572408676147,0.000671955232974142,0.0261723920702934,0.0745281279087067,0.0014538960531354,0.232305318117142,0.659160614013672,8.58035278320312,0.27522200345993
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.422274947166443,0.0,0.143447697162628,0.206568524241447,1.08291602134705,5.79693746566772,0.0,5.385,0.0,4.28521871566772,3.16300010681152,0.203607723116875,1.24000000953674,449.320861816406,34.9729766845703,0.488642752170563,13.5048904418945,0.213407382369041,0.0714285714285714,-0.0752719342708588,0.390542566776276,0.0862196311354637,-0.122439339756966,0.0132972160354257,0.0955731347203255,-0.0322349928319454,0.197120174765587,0.508661389350891,11.2744207382202,0.151979625225067
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.508299887180328,0.0,0.384534329175949,0.0,1.75766539573669,31.9054126739502,1.0,2.5017,0.0,5.76899528503418,2.64199995994568,0.531400680541992,1.35000002384186,387.357543945312,34.9710578918457,0.601798951625824,3.03735184669495,0.223458230495453,0.0,-0.0436616763472557,0.39484977722168,1.04039887816043e-09,0.0267658121883869,3.76995767936705e-10,0.0,0.0,0.203862652182579,0.57289046049118,8.80775833129883,0.676475048065186
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.435623586177826,0.0,0.212026298046112,0.0,1.48857665061951,6.10468912124634,3.61440801620483,-0.7802,0.0,5.58353137969971,-0.272000014781952,0.114851489663124,1.46000003814697,280.836059570312,78.91943359375,0.721703469753265,0.0585639998316765,0.11297070235014,0.454545454545455,-0.243061184883118,0.204858690500259,1.04273819923401,0.00106764759402722,0.153822928667068,0.0,0.00247908150777221,0.230988785624504,0.528482139110565,8.9259614944458,0.52447098493576
-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%29,0.480757772922516,0.0,0.337852209806442,0.628175258636475,1.32508909702301,12.0270595550537,17.9952964782715,3.8657,0.0,4.78504514694214,2.59800004959106,0.21260978281498,2.89000010490417,483.1240234375,15.9949188232422,0.889400243759155,3.8498363494873,0.137473955750465,0.0526315789473684,0.0131463687866926,0.143305718898773,0.473139137029648,0.00584734976291656,0.0322378687560558,0.218667790293694,-0.018114160746336,0.368342310190201,0.541146636009216,10.0872745513916,0.303184628486633
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.590658068656921,0.0,0.471962869167328,0.0,1.61612784862518,3.29303669929504,2.30940103530884,2.2576,0.0,5.41761922836304,2.47000002861023,0.0953378081321716,1.78999996185303,343.878692626953,34.9701538085938,0.837581992149353,1.84824025630951,0.117217294871807,0.5,-0.152585357427597,0.304987967014313,0.708562195301056,0.155173391103745,0.116973154246807,0.0,-0.00501362141221762,0.183529153466225,0.653939127922058,8.07851314544678,0.371530711650848
-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%29,0.501257300376892,1.0,0.137538269162178,0.601661562919617,1.44945573806763,3.73283791542053,4.27112150192261,-2.9253,1.0,4.30835771560669,-1.72200000286102,0.0746685117483139,1.35000002384186,227.411087036133,16.0,0.800910890102386,3.01057195663452,0.17237862944603,0.111111111111111,0.161953657865524,0.264844417572021,0.95729261636734,-0.234380409121513,0.0973759442567825,0.145443856716156,0.157591789960861,0.228334724903107,0.52134782075882,9.42023468017578,0.42685067653656
-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%2C13-14H2,0.528474688529968,0.0,0.226853340864182,0.350732952356339,1.63417851924896,7.26809167861938,15.0080585479736,1.9292,0.0,5.27607822418213,1.09800004959106,0.137753054499626,2.33999991416931,307.780456542969,15.9959230422974,0.76200532913208,1.21881604194641,0.194100216031075,0.0588235294117647,-0.0672850757837296,0.151738822460175,0.403968840837479,0.0277267191559076,0.0299724899232388,0.073350615799427,0.00826995726674795,0.363716512918472,0.559957563877106,9.7813892364502,0.545746326446533
-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%29,0.43217721581459,0.0,0.267105460166931,0.117851130664349,1.33184111118317,6.61036157608032,8.87303447723389,1.7947,0.0,4.64147853851318,1.067999958992,0.143079861998558,2.33999991416931,386.220855712891,15.998706817627,0.829270720481873,0.123200997710228,0.206903293728828,0.375,-0.00184348598122597,0.158400312066078,0.516197681427002,-0.111889742314816,0.033152848482132,0.0252291187644005,0.0677135810256004,0.356335133314133,0.540079236030579,8.79890060424805,0.359584599733353
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.423876464366913,0.0,0.215298101305962,0.326454192399979,1.33736419677734,2.97375106811523,12.8742036819458,2.2255,0.0,5.5415997505188,0.264999985694885,0.0862710773944855,2.33999991416931,408.356964111328,15.9949188232422,0.902016699314117,3.35256099700928,0.162237480282784,0.117647058823529,-0.0253850612789392,0.138928964734077,0.865504622459412,-0.0238990858197212,0.0626238510012627,0.0649764463305473,-0.0223735794425011,0.348835378885269,0.566549777984619,8.73480319976807,0.346937984228134
-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,,0.536491930484772,,,12.8930206298828,6.1982,0.0,6.6611008644104,4.15999984741211,,2.11999988555908,,34.9720077514648,,7.12356090545654,0.168600007891655,0.0,-0.22543115913868,,,-0.067031167447567,,0.152568072080612,0.0605561919510365,,,9.7629337310791,
-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%2920,0.419405698776245,0.0,0.161628842353821,10.947527885437,1.11512887477875,7.71003532409668,0.0,4.6182,0.0,7.08480787277222,3.7260000705719,0.125341817736626,1.35000002384186,662.022033691406,34.9779205322266,0.516901016235352,20.239200592041,0.227750346064568,0.0,-0.149102911353111,0.342923402786255,1.66712784767151,-0.709297060966492,0.254115641117096,11.9094018936157,0.187556475400925,0.0522207021713257,0.384889185428619,16.7201957702637,0.310833990573883
-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%29,0.287024825811386,0.0,0.132708176970482,0.194434314966202,1.37443888187408,0.835242569446564,19.7639865875244,3.2238,0.0,4.32627773284912,4.4210000038147,0.101643837988377,3.66000008583069,669.789184570312,16.0066566467285,0.883366346359253,4.55651712417603,0.337834179401398,0.393939393939394,0.0240117516368628,0.120173774659634,2.03632426261902,0.00728317257016897,0.0604566000401974,0.0477074943482876,-0.0270747188478708,0.364527225494385,0.573330521583557,10.7343349456787,0.514083564281464
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.525409936904907,0.0,0.505981922149658,0.16666667163372,1.22783648967743,15.4239826202393,4.29827976226807,1.5772,0.0,5.71616888046265,0.716000020503998,0.207780539989471,2.11999988555908,295.253753662109,14.0090999603271,0.513675391674042,0.426539599895477,0.0497513934969902,0.0,0.00125011580530554,0.414966344833374,0.10078702121973,-0.00265463534742594,0.0174471009522676,0.0438152849674225,5.97015277890023e-05,0.175689920783043,0.565382659435272,8.04589366912842,0.137043952941895
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.438054651021957,0.0,0.276223540306091,0.198741674423218,1.20514988899231,8.89704895019531,5.67623996734619,0.9391,0.0,4.47721290588379,1.0110000371933,0.24678273499012,1.67999994754791,296.068695068359,34.9701538085938,0.523364007472992,0.258775681257248,0.292752802371979,0.0833333333333333,0.0329131819307804,0.38346791267395,0.164495587348938,-0.0566328763961792,0.0239030104130507,0.0696903541684151,-0.099249705672264,0.194471806287766,0.564714848995209,9.81963443756104,0.202380463480949
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.584676504135132,,0.400645881891251,0.16666667163372,1.30256772041321,13.246940612793,4.29827976226807,1.0978,0.0,4.70625352859497,1.08299994468689,0.244030743837357,1.89999997615814,187.46826171875,15.9982585906982,0.462202519178391,0.076839841902256,0.126760989427567,0.0,-0.0598856881260872,0.442321747541428,8.32010812246153e-07,0.0249763056635857,1.66244802812798e-07,0.0248451996594667,-0.000886865018401295,0.16825857758522,0.563982427120209,6.95473098754883,0.153908848762512
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.496854513883591,0.0,0.317841172218323,0.175366476178169,1.40123343467712,7.04897975921631,5.85380077362061,1.2824,0.0,3.67611265182495,1.48099994659424,0.152903541922569,1.57000005245209,298.712890625,16.0168724060059,0.524660468101501,2.391352891922,0.178614720702171,0.0909090909090909,-0.0179443098604679,0.354972332715988,0.0152308261021972,-0.0474402830004692,0.00222203810699284,0.0385360643267632,-0.0189049802720547,0.23210421204567,0.545059025287628,8.16389083862305,0.359319895505905
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.500326633453369,0.0,0.262751519680023,0.0721687823534012,1.54714596271515,8.68760585784912,3.58146524429321,1.0959,0.0,4.48026514053345,1.60599994659424,0.173533409833908,1.78999996185303,286.100616455078,15.9949178695679,0.646376430988312,0.213166892528534,0.221419751644135,0.272727272727273,-0.0065089357085526,0.183935269713402,0.42734757065773,0.0442484207451344,0.0477539524435997,0.0160375069826841,-0.00935067422688007,0.326233088970184,0.56830495595932,8.39475631713867,0.478514283895493
-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%29,0.393644362688065,1.0,0.221707463264465,0.329943060874939,1.31262469291687,2.57275056838989,2.62074136734009,0.4705,2.00685381889343,3.40919971466064,-1.27699995040894,0.12629446387291,1.35000002384186,326.226409912109,15.9949188232422,0.693839132785797,2.4121196269989,0.153810679912567,0.142857142857143,0.173949792981148,0.292948096990585,0.313048273324966,-0.107535518705845,0.0370914563536644,0.0619459673762321,0.0567683950066566,0.252470344305038,0.576687872409821,9.06374835968018,0.342292457818985
-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%29,0.478266686201096,0.0,0.155796647071838,0.550861835479736,1.38479268550873,0.440504640340805,15.4732446670532,1.4918,0.534522473812103,,2.17000007629395,0.126748040318489,2.23000001907349,463.021270751953,,0.809504389762878,0.0645668134093285,,0.148148148148148,-0.0137495622038841,0.184717401862144,1.76308703422546,-0.358891546726227,0.111143797636032,0.127887472510338,0.40580952167511,0.278104096651077,0.481871217489243,,0.42465478181839
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.546538829803467,0.0,0.520833790302277,0.0,1.51107048988342,15.8710479736328,1.0,1.2465,0.0,3.80328798294067,0.680999994277954,0.483215779066086,1.67999994754791,263.304656982422,16.0009727478027,0.743645429611206,0.0158508103340864,0.0421749949455261,0.2,-0.0113967172801495,0.273506462574005,0.567797183990479,-0.00616778479889035,0.117811068892479,0.0,-0.000403932470362633,0.206511855125427,0.534489631652832,6.81850528717041,0.430042058229446
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.426374554634094,0.0,0.285560727119446,0.107038088142872,1.27743923664093,2.48039579391479,6.5518536567688,1.9687,0.0,5.01782417297363,1.62899994850159,0.18167807161808,2.11999988555908,317.989410400391,15.9982604980469,0.825389325618744,0.770883977413177,0.189774960279465,0.25,-0.00101930182427168,0.364390850067139,0.430953949689865,-0.0862112641334534,0.0481715463101864,0.0252291187644005,0.127139896154404,0.190578207373619,0.478808224201202,9.01569557189941,0.372256517410278
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.462361425161362,1.0,0.320646792650223,0.131445854902267,1.30541980266571,4.32840538024902,3.94154000282288,0.5734,0.0,4.54083251953125,0.172000005841255,0.294728338718414,2.00999999046326,316.481903076172,15.9959192276001,0.977522909641266,0.0179828107357025,0.289889454841614,0.181818181818182,0.122123941779137,0.19013786315918,0.694842278957367,-0.126084014773369,0.0789771005511284,0.0684653222560883,0.18632735311985,0.298163771629333,0.482321113348007,8.79600811004639,0.360737264156342
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.386144191026688,0.0,0.359598189592361,0.107038088142872,1.35285305976868,11.6501455307007,6.4474196434021,1.8992,0.0,5.57255744934082,0.745999991893768,0.230515018105507,2.00999999046326,327.458099365234,31.972677230835,0.757948756217957,0.00695555983111262,0.138115152716637,0.181818181818182,-0.00488124089315534,0.239678934216499,0.779048562049866,0.0150541979819536,0.0901365578174591,0.0259728021919727,-0.0526616796851158,0.252638399600983,0.595518231391907,9.96507358551025,0.371190696954727
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.55060476064682,0.0,0.30444672703743,0.19001992046833,1.49075615406036,2.68104219436646,10.1704950332642,3.8281,0.0,3.40496802330017,1.54799997806549,0.157541796565056,2.45000004768372,461.013916015625,15.9949188232422,0.916371881961823,1.04591524600983,0.107915632426739,0.1875,-0.0181333404034376,0.167931318283081,0.620041191577911,-0.00537424627691507,0.0541460253298283,0.0423489958047867,-0.0232508424669504,0.333442002534866,0.560235202312469,9.02811431884766,0.379916250705719
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.576739251613617,0.0,0.364190459251404,0.20412415266037,1.48197734355927,7.45477485656738,5.85380077362061,1.5044,0.0,5.80192375183105,0.409000009298325,0.150138646364212,1.78999996185303,299.295166015625,34.9688529968262,0.60877937078476,0.386013686656952,0.0744823962450027,0.0,-0.0129032032564282,0.42187163233757,0.0151864644140005,-0.00937795545905828,0.00261615868657827,0.0550550147891045,-0.00886305514723063,0.181634157896042,0.518357038497925,8.60813617706299,0.386880993843079
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.399003863334656,0.0,0.265893131494522,0.0,1.45221078395844,10.8284378051758,2.38110160827637,2.4902,0.0,3.63411474227905,2.0699999332428,0.208365708589554,1.78999996185303,376.561370849609,16.0168704986572,0.785702764987946,0.249000996351242,0.190624639391899,0.375,-0.00744068343192339,0.201536357402802,0.630503296852112,-0.0075646466575563,0.0875485837459564,0.0,-0.00805394724011421,0.283186286687851,0.575621008872986,7.84538078308105,0.477585881948471
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.310963600873947,0.0,0.515052974224091,0.0,1.30752611160278,26.8426666259766,2.0,-0.6225,0.0,3.65949654579163,-0.861999988555908,0.275024473667145,1.57000005245209,219.441909790039,15.9977836608887,0.607325255870819,0.411650568246841,0.10469364374876,0.2,-0.0761098116636276,0.170127391815186,0.431201785802841,0.0379717871546745,0.124294184148312,0.0,0.0,0.279183804988861,0.569364666938782,5.44575548171997,0.427197813987732
-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%2C1-4H3,0.426596373319626,0.0,0.173713371157646,0.516591250896454,1.36268353462219,5.00157833099365,26.1195201873779,4.19550000000001,0.0,4.24397087097168,4.57399988174438,0.117290712893009,3.54999995231628,599.147094726562,15.9997577667236,0.742508113384247,0.00984064023941755,0.281334728002548,0.225806451612903,0.0921952575445175,0.398565471172333,1.80132865905762,-0.183417841792107,0.11262684315443,0.245634317398071,0.0991506651043892,0.116605758666992,0.425518333911896,12.2281122207642,0.510568797588348
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.484612584114075,0.0,0.212510630488396,0.222222223877907,1.39711236953735,4.18724060058594,0.0,1.4074,0.0,4.06046724319458,0.296000003814697,0.140734255313873,1.46000003814697,198.156051635742,19.0020370483398,0.571464598178864,1.82466065883636,0.211468711495399,0.0,-0.160521671175957,0.38350522518158,0.011954172514379,-0.0930194854736328,0.00189496984239668,0.0416649766266346,0.00797213707119226,0.210949867963791,0.553701817989349,7.48176908493042,0.358797997236252
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.509990632534027,,0.194819450378418,0.146608799695969,1.25049960613251,8.66079711914062,5.85380077362061,2.8578,0.0,3.59882807731628,2.68199992179871,0.202244848012924,1.57000005245209,394.716217041016,16.0169982910156,0.547506332397461,0.301181435585022,0.175847336649895,0.153846153846154,-0.00726375402882695,0.324716061353683,0.168770268559456,-0.00685753207653761,0.0228453148156404,0.0455728359520435,-0.0708917006850243,0.239328980445862,0.52132660150528,8.25090026855469,0.219182327389717
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.577608168125153,0.0,0.274197518825531,0.0,1.21733927726746,6.08793878555298,1.0,1.7485,0.0,5.24886846542358,2.34800004959106,0.171055272221565,2.00999999046326,360.201446533203,12.1100559234619,0.597601294517517,3.46480989456177,0.0612239465117455,0.25,-0.000239547895034775,0.380312919616699,0.12094546854496,-7.99172357801581e-06,0.0280466750264168,0.0,0.0,0.193730294704437,0.485876083374023,7.23342752456665,0.153854951262474
-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%29,0.360876083374023,0.0,0.215536266565323,0.214363172650337,1.27616894245148,7.99811172485352,17.0809097290039,1.9686,0.0,5.37996768951416,1.48300004005432,0.129583105444908,2.55999994277954,391.914916992188,34.9688529968262,0.737652838230133,3.34012174606323,0.211560651659966,0.0454545454545455,-0.111451342701912,0.325530081987381,1.27773141860962,0.172561839222908,0.104281790554523,0.0661011636257172,-0.0873673632740974,0.177641108632088,0.510237336158752,11.2746505737305,0.405055522918701
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.612549304962158,0.0,0.471505552530289,0.0,1.60888981819153,4.8187837600708,1.0,0.7181,0.0,5.49149465560913,-0.174999997019768,0.193905726075172,1.67999994754791,285.568389892578,14.0082683563232,0.598579823970795,0.118542492389679,0.0551623143255711,0.0,0.0128357857465744,0.244505882263184,0.806867122650146,0.00833440199494362,0.191219091415405,0.0,0.0,0.173206269741058,0.546312093734741,7.11350584030151,0.450028419494629
-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%2C1H3,0.381265491247177,0.0,0.233708947896957,0.117851130664349,1.27738857269287,3.46099805831909,12.4115562438965,2.6283,0.0,4.89371013641357,2.30900001525879,0.198366895318031,2.67000007629395,432.87646484375,15.9959230422974,0.698072254657745,0.0619512088596821,0.270336866378784,0.222222222222222,0.0535271354019642,0.377152651548386,1.61950612068176,-0.10970252007246,0.14408452808857,0.0601851865649223,0.15883906185627,0.109072133898735,0.413960367441177,10.8809442520142,0.482162773609161
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.477007985115051,0.0,0.227560520172119,0.0,1.25241148471832,3.13664197921753,1.0,2.6804,0.0,3.13474416732788,1.20700001716614,0.363705605268478,1.12999999523163,376.37939453125,34.970157623291,0.729863286018372,1.06750226020813,0.457887351512909,0.4,0.545852959156036,0.34768483042717,0.675791501998901,-0.253500878810883,0.0778584852814674,0.0,-0.153742998838425,0.180842518806458,0.440466374158859,8.39773941040039,0.334937065839767
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.551641523838043,0.0,0.324988603591919,0.267528623342514,1.66510152816772,11.2914743423462,2.94168281555176,0.5437,0.0,4.20426750183105,0.722000002861023,0.173536017537117,1.67999994754791,280.863159179688,126.904472351074,0.485542684793472,0.57380622625351,0.170067086815834,0.2,-0.0793997123837471,0.280239075422287,1.08737742900848,0.088327907025814,0.189186230301857,0.108646027743816,0.0226432234048843,0.147931024432182,0.608690738677979,11.7190961837769,0.504769206047058
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.497122555971146,0.0,0.272417098283768,0.184195280075073,1.52788770198822,3.60753035545349,5.41988611221313,-0.1623,0.0,4.14775705337524,-1.56200003623962,0.146140590310097,1.67999994754791,168.674270629883,15.9989624023438,0.477938175201416,2.21414399147034,0.166036695241928,0.1,-0.268433809280396,0.250738531351089,1.07767379283905,0.139335572719574,0.199263215065002,0.0531596653163433,-0.0224897805601358,0.16249868273735,0.548570513725281,7.39882612228394,0.482194572687149
-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%29,0.542008280754089,0.0,0.217442318797112,0.244569525122643,1.2645024061203,4.03751707077026,7.9133334159851,1.0897,0.0,5.91479682922363,1.86800003051758,0.13725620508194,2.33999991416931,324.451446533203,15.9959230422974,0.710998892784119,0.00238144001923501,0.157225295901299,0.117647058823529,0.159972921013832,0.278508692979813,1.43446779251099,-0.221301794052124,0.154535219073296,0.0531877316534519,0.114645019173622,0.175217062234879,0.46074441075325,11.9546918869019,0.261749655008316
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.522832572460175,0.0,0.178326770663261,0.0510310381650925,1.20740151405334,9.53735637664795,3.04182171821594,3.5133,0.0,6.76730298995972,2.74000000953674,0.469980090856552,1.89999997615814,369.41259765625,34.9710578918457,0.616160869598389,8.38681602478027,0.321513444185257,0.1,0.0249969717115164,0.321425676345825,0.271009415388107,-0.0006580536137335,0.0459828823804855,0.0160375069826841,9.9607728770934e-05,0.224443569779396,0.557454288005829,11.6391286849976,0.127114683389664
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.627315998077393,0.0,0.552041709423065,0.0,1.58689296245575,18.142635345459,0.0,0.5416,0.0,3.88754177093506,0.32600000500679,0.346942931413651,1.46000003814697,159.299072265625,15.9979419708252,0.87976336479187,0.00514088990166783,0.153052613139153,0.0,-0.00407429318875074,0.262159526348114,0.174728348851204,0.0,0.0597096048295498,0.0,0.0,0.258598148822784,0.737355470657349,5.17695713043213,0.222221478819847
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.531406819820404,0.0,0.427302539348602,0.0,1.31353259086609,19.945140838623,0.0,-1.558,0.0,3.72455358505249,-1.49899995326996,0.227306678891182,1.35000002384186,247.580703735352,15.9979429244995,0.712827265262604,2.11120891571045,0.0828494131565094,0.5,-0.0575871057808399,0.177975296974182,0.320088803768158,0.0199202615767717,0.0754562839865685,0.0,0.00453084148466587,0.309926331043243,0.553485035896301,5.73975563049316,0.228640764951706
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.500748217105865,0.0,0.513765335083008,0.0,1.20361518859863,30.3017425537109,0.0,1.3176,0.0,3.51526832580566,1.5110000371933,0.245679840445518,2.00999999046326,328.497009277344,16.0059242248535,0.62628835439682,1.15777599811554,0.22660993039608,0.333333333333333,-0.012733674608171,0.153753161430359,0.104613594710827,-0.0030517578125,0.0154648581519723,0.0,-0.00335530028678477,0.373086482286453,0.56953239440918,6.97365760803223,0.133334532380104
-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%2C1H2,0.396700859069824,0.0,0.291356205940247,3.69101715087891,1.40765142440796,9.57530784606934,4.0,4.4814,0.0,6.51899480819702,3.00500011444092,0.181461408734322,2.00999999046326,454.887329101562,34.9739608764648,0.68558406829834,5.46671152114868,0.260110318660736,0.0,-0.100369319319725,0.231829643249512,1.61285448074341,-0.0783612951636314,0.219552531838417,3.18710446357727,0.0778457894921303,0.161463379859924,0.552885591983795,15.5097017288208,0.458064943552017
-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,0.253374844789505,0.0,0.151251628994942,0.262891709804535,1.27351701259613,10.674241065979,17.8274536132812,6.1879,0.0,6.17832612991333,4.06599998474121,0.206479996442795,2.55999994277954,604.75390625,34.9720077514648,0.68481707572937,19.410192489624,0.21543838083744,0.105263157894737,-0.00234345137141645,0.17200779914856,1.88300967216492,0.0022034936118871,0.171665206551552,0.0907718539237976,0.0172907132655382,0.242245241999626,0.530644237995148,12.4378805160522,0.489497929811478
-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%29,0.475742638111115,1.0,0.206293284893036,0.0897791907191277,1.26148545742035,5.62824869155884,7.83986806869507,1.9416,0.0,4.21176815032959,0.953999996185303,0.182953238487244,2.23000001907349,400.141906738281,31.9720726013184,0.707386672496796,0.749090254306793,0.309682041406631,0.368421052631579,0.126109391450882,0.291940808296204,1.81374859809875,-0.0455352440476418,0.142959550023079,0.0379752777516842,0.0247864834964275,0.173824712634087,0.409516245126724,12.058536529541,0.376226603984833
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.349346667528152,0.0,0.910916030406952,0.0,1.27050721645355,34.7620849609375,1.0,0.4051,0.0,4.17043542861938,0.270000010728836,0.192297324538231,1.67999994754791,190.318206787109,15.9974164962769,0.937525689601898,0.0200505591928959,0.0949969589710236,0.0,-0.00624010059982538,0.220621302723885,0.333484888076782,0.0,0.115307681262493,0.0,0.0,0.248053267598152,0.6044921875,5.21050453186035,0.316668391227722
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.389614820480347,0.0,0.454656660556793,0.117851130664349,1.25861287117004,8.61048984527588,7.00378656387329,2.4237,0.0,4.72248363494873,2.51500010490417,0.0980195105075836,2.45000004768372,392.581207275391,15.9979438781738,0.86186158657074,3.02029633522034,0.075649619102478,0.272727272727273,0.00070808210875839,0.132902726531029,0.554939925670624,0.0108065456151962,0.0532865896821022,0.0309820845723152,0.0090069193392992,0.360357999801636,0.52940160036087,8.6657886505127,0.339596420526505
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.489040851593018,0.0,0.293639183044434,0.0,1.59834468364716,3.15666151046753,0.0,0.4526,0.0,5.04504251480103,1.81400001049042,0.163795292377472,1.89999997615814,415.095245361328,14.0040798187256,0.760131478309631,0.356886774301529,0.121488086879253,0.714285714285714,-0.0336322151124477,0.139199659228325,0.675921618938446,0.0206244084984064,0.0820328295230865,0.0,-0.000704553385730833,0.334075629711151,0.541101455688477,6.87429809570312,0.568202376365662
-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%2C1-2H3,0.496703505516052,0.0,0.0916309207677841,2.13546872138977,1.32623314857483,2.07458782196045,9.4207944869995,1.1088,0.0,5.90612030029297,-2.21799993515015,0.0510170608758926,3.44000005722046,394.2353515625,16.0063915252686,0.958273768424988,9.55551719665527,0.180210560560226,0.0,0.231018707156181,0.130990982055664,1.78093016147614,-0.233334645628929,0.074458934366703,1.11588370800018,-0.736496984958649,0.345912575721741,0.429740816354752,14.961874961853,0.399788796901703
-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%29,0.498871624469757,0.0,0.144395083189011,0.107038088142872,1.33312094211578,4.1327691078186,10.774712562561,-2.5259,0.0,4.00863361358643,-2.07399988174438,0.120889738202095,1.89999997615814,311.952178955078,16.0000019073486,0.836214363574982,1.90660858154297,0.295586317777634,0.35,-0.0541021227836609,0.180836230516434,0.474642902612686,0.100199893116951,0.0273144543170929,0.0277777779847383,-0.0490061044692993,0.343886971473694,0.563689053058624,8.71062088012695,0.270560264587402
-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%2C1H3,0.494079977273941,0.0,0.230252236127853,0.25,1.37396728992462,3.96062254905701,15.5791988372803,3.7924,0.0,5.05576229095459,1.82099997997284,0.188046604394913,2.67000007629395,537.403747558594,34.969856262207,0.655399203300476,7.12569618225098,0.30301359295845,0.227272727272727,-0.0870365798473358,0.34446394443512,1.83952724933624,0.123690098524094,0.14651882648468,0.0907718539237976,0.0194542463868856,0.131762906908989,0.444524973630905,11.7646942138672,0.435362339019775
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.524482369422913,0.0,0.147448465228081,0.374108165502548,1.57727372646332,9.13105201721191,12.614465713501,6.6206,0.0,6.86269426345825,4.27099990844727,0.141034826636314,2.23000001907349,473.622161865234,34.9729766845703,0.83266407251358,18.1399326324463,0.142961367964745,0.0555555555555556,-0.0690544322133064,0.144430130720139,1.17791056632996,0.0268668755888939,0.114766448736191,0.147867605090141,0.0075004892423749,0.305602580308914,0.527349889278412,11.8445825576782,0.525441467761993
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.364591777324677,0.0,1.0,0.0,1.53602480888367,28.1565246582031,0.0,0.1326,0.0,4.33660650253296,-0.386000007390976,0.389146417379379,1.57000005245209,173.941635131836,14.0080547332764,0.410884261131287,0.157767847180367,0.0370628796517849,0.0,0.0,0.334103226661682,0.38018587231636,0.0,0.183501198887825,0.0,0.0,0.111796669661999,0.641497373580933,4.61493253707886,0.529935657978058
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.384249150753021,0.0,0.547146081924438,0.0,1.10130393505096,42.6473045349121,0.0,1.7588,0.0,5.09068775177002,1.86199998855591,0.3219895362854,1.67999994754791,325.136108398438,34.9693794250488,0.764171719551086,1.44432318210602,0.085903950035572,0.0,0.00408624671399593,0.227790370583534,0.17444321513176,-0.00410375744104385,0.0559777580201626,0.0,0.0,0.287173897027969,0.494833141565323,6.49442768096924,0.222221687436104
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.26607808470726,0.0,0.601967394351959,0.0,1.19212377071381,31.2694664001465,1.0,0.8126,0.0,3.6251962184906,0.864000022411346,0.286625176668167,1.57000005245209,253.186019897461,34.9688529968262,0.791365444660187,0.199005216360092,0.226792544126511,0.25,-0.0834010913968086,0.254026651382446,0.581593692302704,0.0343277901411057,0.191415309906006,0.0,0.0,0.165918543934822,0.547404408454895,7.23200225830078,0.378641277551651
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.54292368888855,1.0,0.387785345315933,0.0721687823534012,1.3370509147644,1.30201923847198,0.0,1.0916,1.0,3.21393537521362,0.818000018596649,0.107013434171677,1.67999994754791,340.584564208984,15.9949169158936,0.515828371047974,0.911261141300201,0.0973048061132431,0.125,0.0296408515423536,0.375551581382751,0.675617754459381,-0.0211913622915745,0.146192952990532,0.0353553406894207,-0.00503975944593549,0.108691595494747,0.414257049560547,7.06577014923096,0.379870176315308
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.510857462882996,3.0,0.326152205467224,2.00969266891479,1.39912950992584,0.749266088008881,0.0,0.622,0.0,6.42700004577637,0.759999990463257,0.157511442899704,1.57000005245209,392.221221923828,31.9720726013184,0.756511092185974,0.579273223876953,0.121969997882843,0.230769230769231,0.241666406393051,0.418650835752487,1.35672724246979,-0.274789959192276,0.162638619542122,3.33132171630859,0.111579388380051,0.0640329048037529,0.51087474822998,11.133002281189,0.377397239208221
-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%29,0.515144288539886,0.0,0.226218432188034,0.23848395049572,1.41382646560669,2.11956405639648,15.3864774703979,3.0521,0.0,4.20662307739258,2.48799991607666,0.182699471712112,2.89000010490417,520.355041503906,34.9688529968262,0.834805071353912,7.84280014038086,0.309684932231903,0.227272727272727,-0.122130312025547,0.106226481497288,1.06530737876892,0.177834123373032,0.0592423900961876,0.0789166688919067,-0.0661138370633125,0.375898331403732,0.531883120536804,9.812894821167,0.366799056529999
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.567940950393677,0.0,0.631549954414368,0.0,1.80233669281006,52.8239517211914,0.0,1.3687,0.0,4.77382135391235,1.54900002479553,0.369666755199432,1.57000005245209,323.893341064453,34.9693794250488,0.716221928596497,1.00400400161743,0.0834903791546822,0.0,-0.00265132472850382,0.341080158948898,1.56630075576203e-09,0.0,7.51464002135549e-10,0.0,0.0,0.244189888238907,0.634450256824493,5.86817216873169,0.599945545196533
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.587048292160034,0.0,0.790209472179413,0.0,1.86902594566345,60.348316192627,0.0,1.2451,0.0,4.60632181167603,1.39800000190735,0.226532354950905,1.57000005245209,305.09375,34.9693794250488,0.697412073612213,1.20340895652771,0.0918074995279312,0.0,-0.00438037049025297,0.263882428407669,0.393376529216766,0.0,0.178759664297104,0.0,0.0,0.168018415570259,0.781995177268982,5.83542585372925,0.499982506036758
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.58412903547287,0.0,0.74269026517868,0.0,1.82302176952362,63.0193099975586,0.0,1.4012,0.0,5.42599678039551,1.73599994182587,0.234540984034538,1.57000005245209,310.705841064453,78.9185180664062,0.7523393034935,1.54132223129272,0.0830138474702835,0.0,-0.00281726010143757,0.283678025007248,0.395966619253159,0.0,0.17565755546093,0.0,0.0,0.155498325824738,0.738964915275574,6.99242544174194,0.499927848577499
-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%2B1,0.376858323812485,1.0,0.190218016505241,0.334931492805481,1.32146894931793,6.09434223175049,8.36483192443848,1.5889,1.0,4.78477048873901,0.681999981403351,0.114248722791672,2.00999999046326,309.598327636719,15.9969272613525,0.703666090965271,0.0541958399116993,0.194254517555237,0.222222222222222,0.0203722715377808,0.305227398872375,1.22354996204376,-0.00092504604253918,0.127244159579277,0.0786565616726875,-0.124864645302296,0.175646349787712,0.498537391424179,9.4895658493042,0.446073204278946
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.489764153957367,0.0,0.50722873210907,0.16666667163372,1.19723963737488,19.928783416748,5.11154460906982,1.5772,0.0,5.56436824798584,0.926999986171722,0.208133935928345,2.11999988555908,345.259307861328,14.003077507019,0.674494206905365,0.426539599895477,0.138066157698631,0.0,-0.00359802762977779,0.342672973871231,0.099626675248146,0.00362551980651915,0.0160216111689806,0.0438152849674225,-0.00226157368160784,0.230979055166245,0.570468008518219,7.77341508865356,0.137007459998131
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.363533496856689,0.0,0.449470728635788,0.0,1.2691912651062,30.8166656494141,1.0,1.8525,0.0,5.41362619400024,2.03699994087219,0.199925646185875,1.57000005245209,327.360015869141,34.9701538085938,0.805914878845215,2.25330114364624,0.113158449530602,0.25,-0.0465281717479229,0.247291997075081,0.51439642906189,0.0210432112216949,0.155418887734413,0.0,0.0,0.19796684384346,0.475867837667465,8.06100273132324,0.429789960384369
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.515524923801422,0.0,0.258128225803375,0.284517794847488,1.58615863323212,3.51387310028076,12.3619976043701,2.6433,0.0,5.53635358810425,0.757000029087067,0.103372484445572,2.45000004768372,391.803100585938,15.9949188232422,0.856149554252625,0.402336478233337,0.114693038165569,0.125,-0.0125560788437724,0.108455687761307,0.804634392261505,-0.00412372127175331,0.0591076985001564,0.054755475372076,-0.0540310516953468,0.374327450990677,0.564044415950775,8.46330738067627,0.506589293479919
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.513889670372009,,0.507710754871368,0.0721687823534012,1.19581747055054,24.0308990478516,3.96540641784668,1.4991,0.0,3.79509139060974,1.06299996376038,0.255588263273239,2.11999988555908,311.317077636719,15.9949159622192,0.582726895809174,1.03103721141815,0.149764657020569,0.125,-0.0104927495121956,0.361415714025497,1.02711589988758e-06,-0.00188819470349699,1.96951518205424e-07,0.0185185186564922,-6.42385784885846e-05,0.228938072919846,0.51488184928894,7.6498818397522,0.167045935988426
-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%2C1-3H2,0.38810271024704,0.0,0.124163895845413,2.1923816204071,1.29697966575623,6.32437372207642,2.0800838470459,5.3777,0.0,7.2653751373291,4.52099990844727,0.163230746984482,1.67999994754791,491.084106445312,34.9759330749512,0.610240042209625,25.481294631958,0.257467210292816,0.105263157894737,-0.0826779454946518,0.310774445533752,1.63472855091095,-0.167060121893883,0.23160357773304,2.27311015129089,-0.0659949108958244,0.0932164937257767,0.472622364759445,16.3920059204102,0.436254531145096
-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%2C2-3H3,0.515922963619232,0.0,0.189779549837112,1.03485023975372,1.4045205116272,0.643160045146942,22.7578048706055,4.0633,0.0,4.34051609039307,3.98399996757507,0.166522175073624,3.54999995231628,539.719299316406,16.0061473846436,0.80589747428894,1.76757025718689,0.333123087882996,0.0714285714285714,0.0211812630295753,0.209650978446007,1.6212033033371,-0.00518210418522358,0.111328281462193,0.773914039134979,-0.00952187739312649,0.259265542030334,0.488746106624603,12.5465898513794,0.399851411581039
-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%29,0.328689247369766,0.0,0.344647526741028,0.184195280075073,1.23376405239105,12.4947118759155,4.24583578109741,1.4234,0.0,5.03663396835327,0.88400000333786,0.219496220350266,1.78999996185303,309.175048828125,31.972677230835,0.727985620498657,0.132860243320465,0.224180117249489,0.181818181818182,0.106770150363445,0.263509333133698,0.42350560426712,-0.0777667835354805,0.0482924170792103,0.0360260978341103,0.0244564302265644,0.266148686408997,0.603919804096222,9.25635623931885,0.301155000925064
-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%2C1-6H3,0.450123757123947,0.0,0.132349222898483,0.0,1.24472665786743,0.968672931194305,10.8426628112793,8.7935,0.0,3.95668864250183,9.37199974060059,0.212210521101952,3.54999995231628,700.925170898438,30.973762512207,0.872482061386108,6.2480001449585,0.453969925642014,0.75,0.586362659931183,0.245367661118507,2.45271563529968,-0.315349072217941,0.102783024311066,0.0,0.00892642792314291,0.23888698220253,0.413721889257431,8.89439105987549,0.380880981683731
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.445628792047501,0.0,0.343967795372009,0.0,1.37772583961487,3.75179624557495,2.70160007476807,1.7617,0.0,4.29299449920654,2.18600010871887,0.289350479841232,2.11999988555908,350.500427246094,15.9959182739258,0.709622085094452,1.52695453166962,0.262033939361572,0.555555555555556,0.0732554718852043,0.158601507544518,0.718576014041901,-0.0329196527600288,0.0867909416556358,0.0,-0.000557592196855694,0.31595566868782,0.476847529411316,7.50366020202637,0.455249458551407
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.395676881074905,0.0,0.130952432751656,2.29086518287659,1.30853629112244,6.08212614059448,0.0,5.5064,0.0,8.44173526763916,4.35300016403198,0.19543331861496,1.78999996185303,434.693908691406,34.9749450683594,0.503619909286499,27.1816253662109,0.272349834442139,0.0,-0.165572255849838,0.305354416370392,1.74458718299866,-0.179445207118988,0.251757442951202,2.39115405082703,0.184580013155937,0.0821661129593849,0.493541717529297,15.9030141830444,0.419317692518234
-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%2C1H2,0.433319211006165,0.0,0.13970097899437,2.45943522453308,1.24836981296539,7.50432395935059,3.14734530448914,5.6828,0.0,7.26024341583252,4.35500001907349,0.191200703382492,1.67999994754791,542.175415039062,34.9759330749512,0.662005066871643,17.9996547698975,0.260149985551834,0.0,-0.11138341575861,0.290765374898911,1.54405128955841,-0.0686454325914383,0.227212384343147,2.47151970863342,-0.0426623672246933,0.111516676843166,0.460998296737671,15.8327598571777,0.354052275419235
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.535627067089081,0.0,0.372646331787109,0.606913268566132,1.17360424995422,4.19257974624634,13.1604700088501,3.3211,0.0,6.99253129959106,2.02699995040894,0.193317487835884,2.67000007629395,359.527709960938,14.003080368042,0.702464640140533,1.21352255344391,0.127198740839958,0.0,-0.00349104357883334,0.259394556283951,0.00634643761441112,0.00125647673849016,0.000681884062942117,0.159722223877907,0.000321125175105408,0.304942667484283,0.553496599197388,9.76390075683594,0.0844806358218193
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.46923953294754,0.0,0.381714940071106,0.256364077329636,1.40214169025421,6.7725133895874,13.483832359314,3.6364,0.0,5.42532920837402,3.03699994087219,0.230868622660637,2.67000007629395,386.626495361328,34.9688529968262,0.650692820549011,7.16847085952759,0.0903838500380516,0.125,0.00399232190102339,0.239533975720406,0.93779307603836,-0.00656332075595856,0.0920857191085815,0.0777263268828392,-0.0393070951104164,0.251285225152969,0.572989583015442,9.8032293319702,0.359912604093552
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.424137830734253,0.0,0.402958989143372,0.184195280075073,1.15394222736359,4.94607639312744,5.85380077362061,1.5858,0.0,4.83613586425781,0.955999970436096,0.144185394048691,2.11999988555908,322.658386230469,15.9949169158936,0.765669405460358,0.023870250210166,0.0929321274161339,0.1,-0.0292728636413813,0.288068681955338,0.162606492638588,0.0512384288012981,0.0196996238082647,0.0477660782635212,-0.00884069968014956,0.26917377114296,0.517320811748505,8.20251178741455,0.212483614683151
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.467316210269928,1.0,0.428994536399841,0.0,1.3527717590332,19.1566905975342,0.0,0.0803,1.0,3.52507853507996,0.550999999046326,0.316717892885208,1.57000005245209,230.084320068359,16.0059261322021,0.889885902404785,0.391500502824783,0.286272138357162,0.333333333333333,-0.0344429612159729,0.230119973421097,0.221140444278717,0.0497656837105751,0.0365414395928383,0.0,0.000241517438553274,0.300003945827484,0.614719212055206,6.81088018417358,0.270736336708069
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.81501841545105,0.0,0.874144494533539,0.0,2.15596199035645,22.9279670715332,0.0,0.7968,0.0,4.99268484115601,0.526000022888184,0.129341155290604,1.78999996185303,274.131561279297,15.9974174499512,0.294995725154877,0.499707609415054,0.0694901272654533,0.0,0.00557419145479798,0.353749662637711,0.483428418636322,0.0,0.146238893270493,0.0,0.0,0.125008568167686,0.722472667694092,5.7985143661499,0.618470847606659
-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%2C1H3,0.357816338539124,2.0,0.177294686436653,0.63146436214447,1.23872518539429,6.76586246490479,18.2539119720459,3.9178,0.0,5.30177450180054,2.36999988555908,0.149024114012718,3.10999989509583,544.867126464844,15.9959259033203,0.703860342502594,0.0528080388903618,0.234621196985245,0.2,-0.0413804799318314,0.276735723018646,1.83251643180847,-0.0513858273625374,0.1201998218894,0.149133294820786,0.0550832636654377,0.202298328280449,0.485145688056946,11.2287511825562,0.395763128995895
-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%29,0.393119364976883,0.0,0.11506275087595,0.469878643751144,1.26786363124847,3.62420320510864,18.0072765350342,3.6541,0.0,6.09752416610718,-0.305999994277954,0.120577126741409,2.23000001907349,567.308654785156,31.9730739593506,0.766165435314178,0.316969007253647,0.299098193645477,0.129032258064516,-0.0077856439165771,0.326706558465958,0.890061438083649,-0.146365493535995,0.0414577387273312,0.158829405903816,0.0883002504706383,0.223876774311066,0.517994403839111,12.1747999191284,0.356749832630157
-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%29,0.36996927857399,1.0,0.186314940452576,0.243120849132538,1.38249683380127,2.43093061447144,1.31037068367004,0.0689000000000001,1.59054148197174,4.4594988822937,-1.98099994659424,0.139759227633476,1.35000002384186,355.810424804688,16.0059280395508,0.967833578586578,3.74809598922729,0.29493373632431,0.230769230769231,-0.0160318668931723,0.255301415920258,1.05901026725769,-0.118189662694931,0.110458329319954,0.0539997443556786,0.0720535889267921,0.225680187344551,0.559027254581451,8.86913108825684,0.453500300645828
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.439798980951309,0.0,0.356545984745026,0.107038088142872,1.29647433757782,9.91032886505127,8.42163562774658,1.9146,0.0,4.72988843917847,0.680000007152557,0.196094557642937,2.33999991416931,337.751373291016,15.9982604980469,0.765122532844543,0.820836007595062,0.0976644158363342,0.25,-0.00251537631265819,0.145740032196045,0.948681831359863,0.0191010106354952,0.0938184633851051,0.027377737686038,0.00477552087977529,0.320331126451492,0.54765123128891,8.90103912353516,0.309024155139923
-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%29,0.473351210355759,0.0,0.198432177305222,0.107038088142872,1.39373087882996,8.98528575897217,8.42557334899902,1.0488,0.0,4.97613048553467,1.24899995326996,0.16689071059227,2.33999991416931,435.485992431641,15.9949188232422,0.871346116065979,0.0883872881531715,0.231248423457146,0.375,0.00243305042386055,0.113470673561096,1.25466728210449,0.006625821813941,0.0878630131483078,0.0335307456552982,-0.000146942562423646,0.348999738693237,0.573435842990875,9.11466121673584,0.346943765878677
-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%2C1-2H3,0.517014861106873,0.0,0.175373822450638,0.312285453081131,1.44373798370361,1.75804543495178,11.9529457092285,3.7177,0.0,5.0154275894165,3.28099989891052,0.07382932305336,3.0,595.342407226562,15.9989385604858,0.830688774585724,1.62766563892365,0.15946426987648,0.52,-0.0902837142348289,0.222013667225838,1.34846448898315,0.398305952548981,0.0672890469431877,0.0733043998479843,-0.283496201038361,0.283022969961166,0.48851203918457,9.76204872131348,0.438211113214493
-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%2C1-4H3,0.504337310791016,0.0,0.160772353410721,0.0,1.28965997695923,0.599798440933228,12.4563493728638,6.06600000000001,0.0,4.45367765426636,7.35599994659424,0.13330814242363,3.44000005722046,583.419555664062,15.9979372024536,0.894692957401276,5.24043655395508,0.262632638216019,0.76,0.124197535216808,0.326952368021011,2.53966236114502,-0.0349373295903206,0.168879434466362,0.0,0.0354279801249504,0.128126159310341,0.419134527444839,9.01786708831787,0.366188198328018
-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%2C1-2H3,0.586961627006531,0.0,0.281612873077393,0.350732952356339,1.59531855583191,8.4849500656128,15.0080585479736,3.1348,0.0,5.93190622329712,1.18599998950958,0.115643985569477,2.77999997138977,438.131713867188,14.0040884017944,0.761363327503204,0.837225019931793,0.109306521713734,0.0588235294117647,0.00250134104862809,0.162701234221458,0.573168694972992,-0.00530712259933352,0.0386319272220135,0.0999465584754944,4.7607423766749e-05,0.349000126123428,0.612129628658295,10.0765161514282,0.396227210760117
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.513335287570953,0.0,0.441959112882614,0.0,1.36950576305389,4.36751317977905,1.41421353816986,0.7355,0.0,3.96330833435059,0.955999970436096,0.403482526540756,1.78999996185303,305.200988769531,15.9959173202515,0.741032481193542,0.743733763694763,0.285360097885132,0.5,0.0750105679035187,0.121078833937645,0.210754841566086,-0.0217447988688946,0.0295267812907696,0.0,-0.00594064220786095,0.387045800685883,0.58952671289444,6.08470726013184,0.266643792390823
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.525152504444122,0.0,0.324440598487854,0.16666667163372,1.55406677722931,23.0271263122559,5.65685415267944,2.9934,0.0,6.00330066680908,1.97000002861023,0.180951297283173,1.89999997615814,348.145385742188,34.9701538085938,0.551628649234772,4.58302450180054,0.120973698794842,0.0,-0.00233003846369684,0.443036764860153,6.19980067284587e-10,-0.00136178592219949,1.34552799457843e-10,0.0629940778017044,-0.0231314580887556,0.167722433805466,0.406333029270172,8.44905281066895,0.622581303119659
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.439928829669952,0.0,0.392471015453339,0.0,1.33514678478241,8.21860980987549,0.0,0.2498,0.0,4.50972747802734,0.560000002384186,0.203650787472725,1.67999994754791,270.505767822266,14.1130781173706,0.580608785152435,2.33784103393555,0.0101464251056314,0.6,-0.00440853089094162,0.126866027712822,0.56828248500824,-0.000586941547226161,0.0934039652347565,0.0,-3.67218563042115e-05,0.334797501564026,0.533745884895325,6.5732626914978,0.361472070217133
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,0.0,,0.102062076330185,,,2.82842707633972,0.7719,0.0,3.99474692344666,0.382999986410141,,1.78999996185303,,16.0007247924805,,0.363367825746536,0.169376835227013,0.142857142857143,-0.0934500396251678,,,0.107042357325554,,0.0124225998297334,-0.0386559516191483,,,6.64411687850952,
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.457562357187271,1.0,0.266599297523499,0.0,1.49720537662506,5.132493019104,0.0,-3.1518,0.0,4.09075975418091,-2.06399989128113,0.141803056001663,1.67999994754791,232.527572631836,15.9987030029297,0.625290632247925,1.68506360054016,0.0819768831133842,0.666666666666667,-0.195289552211761,0.315566390752792,1.08161401748657,0.304942548274994,0.180982500314713,0.0,-0.023338770493865,0.127588331699371,0.484483540058136,8.26262950897217,0.555159449577332
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.669822514057159,0.0,0.524487435817719,0.0,1.73893988132477,6.24358510971069,0.0,1.4806,0.0,5.02324676513672,1.54999995231628,0.100713536143303,1.57000005245209,375.270568847656,34.9701538085938,0.962224185466766,1.90688478946686,0.114896833896637,0.666666666666667,-0.139849036931992,0.132529065012932,0.423496454954147,0.164972424507141,0.0708552822470665,0.0,-0.0253576152026653,0.347461730241776,0.535806477069855,6.6621527671814,0.533310890197754
-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%2C1H3,0.436927646398544,0.0,0.170732736587524,1.01781952381134,1.21640956401825,4.59484910964966,18.3096237182617,3.0064,0.0,5.18460464477539,1.65199995040894,0.103427432477474,2.77999997138977,424.449401855469,15.9999418258667,0.802364945411682,1.28890609741211,0.260079950094223,0.0357142857142857,0.0975417047739029,0.367337614297867,0.526488661766052,-0.480904787778854,0.0335747338831425,0.245645403862,0.585340082645416,0.199315741658211,0.519814908504486,10.6924905776978,0.259667009115219
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.520732641220093,0.0,0.254386872053146,0.131445854902267,1.16188931465149,18.003927230835,5.65685415267944,2.7714,0.0,3.53151726722717,2.77900004386902,0.246834740042686,1.67999994754791,381.511413574219,34.9688529968262,0.681429803371429,0.486785292625427,0.175369933247566,0.1,-0.0110231041908264,0.346048295497894,2.58942441178078e-06,-0.00359321758151054,4.67145582661033e-07,0.043919637799263,-0.0235103368759155,0.240463420748711,0.471362560987473,8.33725643157959,0.169794052839279
-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%29,0.343536198139191,0.0,0.204854264855385,0.541706025600433,1.27058696746826,6.3824143409729,12.3981561660767,1.6855,0.0,5.12747764587402,1.55400002002716,0.156459599733353,2.67000007629395,409.121612548828,15.9959239959717,0.671094357967377,3.38449597358704,0.26398441195488,0.0952380952380952,0.134829267859459,0.308728784322739,1.85345494747162,-0.0747206136584282,0.170854240655899,0.0945532098412514,0.0228452831506729,0.140312731266022,0.444322109222412,12.5015048980713,0.482728719711304
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.543777883052826,0.0,0.329637408256531,0.310875236988068,1.28850972652435,6.80574464797974,11.106315612793,2.0042,0.0,6.12990617752075,0.129999995231628,0.135505944490433,2.33999991416931,317.915649414062,14.0040845870972,0.71962559223175,0.198559358716011,0.126750335097313,0.0,-0.00288031622767448,0.404165148735046,0.0128740556538105,0.00240391958504915,0.00158653117250651,0.0796118155121803,-0.012502770870924,0.195686236023903,0.553089141845703,9.69633007049561,0.191642731428146
-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,,0.0,0.339600324630737,0.474854648113251,,3.81054401397705,6.06319618225098,2.7477,0.458566069602966,3.41172909736633,2.51999998092651,0.258689552545547,1.35000002384186,357.782409667969,31.9720726013184,,0.0327610000967979,0.277929544448853,0.222222222222222,-0.0687616541981697,,,0.266496360301971,,0.113859154284,-0.261955767869949,,,10.134165763855,
-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%29,0.436175614595413,2.0,0.156540989875793,0.368390560150146,1.41949903964996,5.04212188720703,7.64750289916992,-1.8507,0.872871577739716,4.39067077636719,-1.40199995040894,0.118181943893433,1.78999996185303,285.454467773438,15.9979333877563,0.751900434494019,7.55260324478149,0.283178865909576,0.2,-0.143017560243607,0.204955264925957,1.36022317409515,0.321773022413254,0.12292892485857,0.0781284347176552,0.0094056436792016,0.254086852073669,0.546134531497955,8.95776844024658,0.437188893556595
-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%29,0.333554714918137,0.0,0.259790599346161,0.164266422390938,1.12127375602722,6.59210014343262,7.18844223022461,2.2754,0.0,4.73648548126221,0.867999970912933,0.163485750555992,2.11999988555908,363.218200683594,15.9982624053955,0.781320512294769,0.31360000371933,0.161145329475403,0.214285714285714,-0.0213297419250011,0.116779707372189,0.497738659381866,0.0125794867053628,0.0343695282936096,0.0344681032001972,-0.0158577356487513,0.386638075113297,0.526559293270111,8.71209526062012,0.261159688234329
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.529183447360992,0.0,0.339764535427094,0.20412415266037,1.27219247817993,10.4308443069458,5.85380077362061,0.5566,0.0,4.93480730056763,0.180000007152557,0.206305131316185,1.78999996185303,243.059097290039,15.9949169158936,0.669731736183167,2.4121196269989,0.163956075906754,0.0,-0.0267242919653654,0.355384230613708,0.0456435307860374,-0.000209629492019303,0.00728347897529602,0.0385360643267632,-0.0197017807513475,0.227999225258827,0.555632054805756,7.89214658737183,0.187377035617828
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.438888520002365,0.0,0.344112575054169,0.330230087041855,1.10679316520691,12.1323194503784,6.89817905426025,1.1209,0.0,4.73680686950684,1.14199995994568,0.207999840378761,1.89999997615814,230.127166748047,15.996919631958,0.73182600736618,0.126736000180244,0.215978667140007,0.0,0.0846905708312988,0.280775666236877,0.103418245911598,-0.0559304244816303,0.016303401440382,0.058547168970108,0.0349875167012215,0.277190685272217,0.542904615402222,7.54720163345337,0.125000014901161
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.389005750417709,0.0,0.321401596069336,0.310301214456558,1.24912142753601,7.99985551834106,8.83114051818848,2.1438,0.0,5.35444307327271,2.47099995613098,0.162219822406769,2.33999991416931,386.795196533203,15.9959192276001,0.78868567943573,1.08201599121094,0.206222757697105,0.153846153846154,0.0804841443896294,0.157725870609283,0.551491558551788,0.0111519182100892,0.0571748502552509,0.0647992268204689,-0.0127060227096081,0.338824450969696,0.528391182422638,8.81363296508789,0.331724494695663
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.448170512914658,0.0,0.358369529247284,0.244929805397987,1.04629945755005,4.09258890151978,5.85380077362061,1.7088,0.0,3.57327485084534,1.20899999141693,0.132277294993401,1.67999994754791,358.911804199219,16.0169315338135,0.729540884494781,0.719612896442413,0.175470590591431,0.166666666666667,-0.0231492687016726,0.313312917947769,0.0869079977273941,0.0242553763091564,0.0107141258195043,0.0750136449933052,-0.0857987850904465,0.256979703903198,0.482885956764221,8.158766746521,0.115243017673492
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.518250107765198,0.0,0.431352555751801,0.282117545604706,1.24029564857483,9.4139461517334,10.6178750991821,2.422,0.0,5.73497915267944,1.67700004577637,0.177004963159561,2.45000004768372,355.981018066406,14.0030794143677,0.825667262077332,0.564151227474213,0.123880438506603,0.0,-0.00247596204280853,0.286340147256851,0.00695415772497654,-0.000175877154106274,0.000866066780872643,0.0737416818737984,-9.36767992243404e-06,0.284595340490341,0.535498678684235,9.15949249267578,0.186546847224236
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.425363212823868,0.0,0.538754999637604,0.294627815485001,1.19293653964996,17.076904296875,6.08555364608765,1.7579,0.0,5.11977910995483,1.00499999523163,0.156108051538467,2.23000001907349,286.872863769531,15.9974184036255,0.870695114135742,1.03002202510834,0.106728918850422,0.1,-0.00176034099422395,0.24199153482914,0.362268000841141,0.000579445681069046,0.0565185844898224,0.0826685503125191,7.68957906984724e-05,0.276117414236069,0.56175422668457,8.1713809967041,0.205819115042686
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.655269145965576,0.0,0.752966582775116,0.0,2.02424478530884,42.8963813781738,0.0,1.0994,0.0,2.7268283367157,1.08800005912781,0.329684108495712,1.57000005245209,254.824783325195,19.0001316070557,0.554946601390839,0.294957607984543,0.116314359009266,0.0,-0.00705485558137298,0.325145691633224,4.45256942427363e-10,0.0,2.35348296406812e-10,0.0,0.0,0.256140738725662,0.801995575428009,3.85553574562073,0.566980123519897
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.37735390663147,0.0,0.3845494389534,0.16666667163372,1.33689796924591,2.48599767684937,5.11154460906982,4.2956,0.0,6.2446436882019,4.46000003814697,0.232796147465706,3.0,515.448547363281,15.9949188232422,0.968703031539917,16.0632629394531,0.0809597671031952,0.125,0.00218277052044868,0.302158802747726,1.08292472362518,-0.00586500903591514,0.0911595746874809,0.050983615219593,0.00385320861823857,0.205011203885078,0.582756280899048,10.7237062454224,0.376787781715393
-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,0.50713038444519,0.0,0.212748482823372,0.775404095649719,1.11452436447144,7.17366075515747,39.3146438598633,5.2626,0.0,5.91391229629517,2.8840000629425,0.126797273755074,3.88000011444092,576.539245605469,15.9959268569946,0.811855494976044,5.27253437042236,0.175849720835686,0.0,-0.0845136046409607,0.199969783425331,0.155359640717506,0.00877221021801233,0.00861103180795908,0.263590276241302,0.0161082707345486,0.343564391136169,0.523402154445648,12.4715404510498,0.0839918255805969
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.390562117099762,0.0,0.525565028190613,0.0,1.40876221656799,8.51650524139404,3.49413561820984,2.1951,0.0,4.37945222854614,2.85500001907349,0.278763711452484,2.23000001907349,329.424987792969,15.9979429244995,0.746533513069153,1.58911240100861,0.0723837167024612,0.625,-0.00637883879244328,0.263893097639084,0.909343302249908,-0.00116552773397416,0.115723110735416,0.0,-4.08006890211254e-05,0.215287834405899,0.50649619102478,8.34881782531738,0.511703908443451
-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%29,0.465034157037735,1.0,0.197721540927887,0.464726060628891,1.43494558334351,7.07239151000977,12.2722549438477,1.5216,1.44224953651428,5.32110548019409,0.644999980926514,0.12494046241045,2.55999994277954,465.126678466797,15.9949207305908,0.729826927185059,0.198559358716011,0.157709419727325,0.0909090909090909,-0.237602576613426,0.328253477811813,1.49955523014069,0.313766151666641,0.123205281794071,0.186105743050575,-0.166544139385223,0.161405935883522,0.493001341819763,11.6757907867432,0.476910144090652
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.459867894649506,0.0,0.316656291484833,0.0,1.29652059078217,8.57612895965576,0.0,-1.0575,0.0,4.0774974822998,-0.663999974727631,0.208636328577995,1.12999999523163,168.324569702148,15.9979429244995,0.662307560443878,0.448900014162064,0.241836562752724,0.25,0.0218615531921387,0.257286339998245,0.148825392127037,0.00303186709061265,0.0433529056608677,0.0,0.0,0.274520546197891,0.592740476131439,5.55325508117676,0.243912234902382
-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%2C5-8H2,0.398881435394287,0.0,0.239195823669434,0.353553384542465,1.29855012893677,9.08043003082275,10.8086843490601,1.2418,0.0,4.70726680755615,0.569999992847443,0.0680282711982727,2.33999991416931,422.408050537109,15.9989681243896,0.988411009311676,0.0259210001677275,0.107248842716217,0.333333333333333,-0.177387833595276,0.123990185558796,0.510223031044006,0.11322183907032,0.029143126681447,0.0782360136508942,0.119487747550011,0.385150015354156,0.588958144187927,8.2209587097168,0.310710489749908
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.455678075551987,1.0,0.361595064401627,0.0,1.45196139812469,14.9524297714233,0.0,-0.6616,0.0,3.48014998435974,-1.20700001716614,0.258777588605881,1.46000003814697,192.549911499023,16.0059242248535,0.491822421550751,0.895862221717834,0.280887871980667,0.4,0.0494062379002571,0.324231773614883,0.592693269252777,-0.0129287652671337,0.14722840487957,0.0,-0.00569543149322271,0.146404847502708,0.542772173881531,6.63375473022461,0.4535111784935
-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%29,0.432103395462036,0.0,0.155511260032654,0.230348020792007,1.22994482517242,2.41375732421875,12.1917543411255,3.4424,0.0,6.77820587158203,-0.216000005602837,0.165305271744728,2.00999999046326,424.773895263672,31.9751644134521,0.832484781742096,0.00204304000362754,0.322378873825073,0.15,-0.0148145323619246,0.260241717100143,0.527045071125031,-0.00402208371087909,0.038034476339817,0.0879636183381081,0.0249638855457306,0.276292860507965,0.541041076183319,12.8143854141235,0.256800264120102
-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,0.495589077472687,0.0,0.124397866427898,0.262891709804535,1.42560839653015,8.82912158966064,15.6241292953491,6.4955,0.0,6.19721698760986,4.05600023269653,0.265073329210281,2.45000004768372,646.623291015625,34.9729804992676,0.674894511699677,23.1062870025635,0.306619226932526,0.15,-0.0154476864263415,0.20881924033165,1.69161534309387,0.012772997841239,0.156978890299797,0.095069095492363,0.0449863858520985,0.225651398301125,0.488753169775009,13.3603820800781,0.441266179084778
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.570684134960175,0.0,0.398324877023697,0.0,2.02095031738281,28.8183193206787,0.0,1.9352,0.0,5.76896047592163,1.93299996852875,0.589040040969849,1.46000003814697,287.732177734375,34.9701538085938,0.725713610649109,2.84934401512146,0.201657861471176,0.0,0.00320262531749904,0.390500366687775,8.63997096089975e-10,0.0,3.55846685451411e-10,0.0,0.0,0.207124724984169,0.799564301967621,7.83088684082031,0.650701820850372
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.519956469535828,0.0,0.490968286991119,0.20412415266037,1.15191423892975,17.1208877563477,5.85380077362061,2.2306,0.0,5.96118974685669,1.08200001716614,0.201653018593788,2.00999999046326,303.680267333984,34.9688529968262,0.629954278469086,1.04407525062561,0.074270598590374,0.0,-0.000765896809753031,0.399957120418549,0.100562371313572,-0.0187067035585642,0.016690319404006,0.0652223899960518,0.0152538828551769,0.187514409422874,0.495492368936539,8.62907695770264,0.136465340852737
-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%2C1-2H3,0.361875385046005,0.0,0.266177982091904,0.262891709804535,1.26444602012634,9.70297145843506,21.1690063476562,4.8286,0.0,4.86094284057617,4.05200004577637,0.160849094390869,3.22000002861023,435.014801025391,15.9959239959717,0.878959596157074,3.9196081161499,0.108995750546455,0.19047619047619,-0.0208534728735685,0.197119042277336,1.30027365684509,-0.00503200432285666,0.093001700937748,0.0526229776442051,-0.00484115490689874,0.282409459352493,0.406282842159271,11.5337781906128,0.496287822723389
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.37044495344162,0.0,0.303148508071899,0.0721687823534012,1.26978504657745,7.15169715881348,4.44554471969604,0.6924,0.0,4.67864465713501,0.882000029087067,0.15732116997242,2.11999988555908,347.788360595703,14.0040817260742,0.73253071308136,0.210772812366486,0.089864432811737,0.3,-0.010377530939877,0.142459079623222,0.62244576215744,0.000362507096724585,0.0693936869502068,0.0226804614067078,0.0012943281326443,0.341110438108444,0.525813519954681,8.53838157653809,0.37352654337883
-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%29,0.492169857025146,1.0,0.241165667772293,0.666987478733063,1.10381150245667,7.40123796463013,9.65257549285889,1.5341,0.63245552778244,5.75915718078613,1.74300003051758,0.164234414696693,2.23000001907349,372.567749023438,14.0060968399048,0.793193876743317,0.0298944097012281,0.158499091863632,0.0,0.0952870771288872,0.273464620113373,0.09832201898098,-0.0541943870484829,0.00937202572822571,0.155846387147903,0.0285146664828062,0.287872523069382,0.535605728626251,10.1422071456909,0.0760359391570091
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,,0.0,,0.0,,,0.0,0.428,0.0,5.05649995803833,-1.76400005817413,,0.910000026226044,,31.972827911377,,0.432700842618942,0.41275629401207,0.0,0.0727775692939758,,,0.0,,0.0,0.0,,,6.1619930267334,
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.49107950925827,1.0,0.346268653869629,0.0,1.45178985595703,15.3343801498413,0.0,1.2506,1.0,3.59479236602783,1.94200003147125,0.255643248558044,1.89999997615814,403.650115966797,16.0059261322021,0.738127768039703,1.26675021648407,0.286287516355515,0.555555555555556,-0.0325556173920631,0.105683207511902,0.543916881084442,0.0491257235407829,0.0482883043587208,0.0,-0.00329730147495866,0.38452136516571,0.603391587734222,7.23639535903931,0.357318788766861
-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%29,0.47311943769455,0.0,0.103633172810078,0.0,1.41039168834686,3.1786093711853,12.0357456207275,2.536,0.0,4.13136148452759,2.73799991607666,0.0652237832546234,2.55999994277954,573.369873046875,15.9979467391968,0.829597771167755,0.0759002491831779,0.169669419527054,0.517241379310345,-0.092738039791584,0.230490028858185,3.23683428764343,0.364743918180466,0.167293727397919,0.0,-0.344404190778732,0.201662182807922,0.582774519920349,10.5796794891357,0.354497760534286
-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,0.369689077138901,0.0,0.145009070634842,0.262891709804535,1.26153659820557,7.88178586959839,17.8274536132812,5.929,0.0,6.16665410995483,3.40300011634827,0.171152427792549,2.55999994277954,572.456604003906,34.9720077514648,0.782925963401794,18.6477146148682,0.204974785447121,0.157894736842105,-0.0235431902110577,0.211355969309807,1.48789000511169,0.010689465329051,0.139910772442818,0.095069095492363,0.0376931950449944,0.236549943685532,0.474932193756104,12.3823804855347,0.41691529750824
-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,0.42679762840271,0.0,0.277961194515228,0.25,1.39882075786591,4.4883828163147,12.3619976043701,5.5995,0.0,6.2119197845459,3.36500000953674,0.225426197052002,2.33999991416931,566.261413574219,34.9729804992676,0.726434886455536,16.7772159576416,0.330760270357132,0.142857142857143,-0.105688974261284,0.245100021362305,1.51512801647186,0.0800458118319511,0.143053248524666,0.0907718539237976,0.043412908911705,0.208885043859482,0.466978132724762,13.8308811187744,0.505045056343079
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.432414561510086,1.0,0.328821033239365,0.0,1.3908269405365,10.1881771087646,0.0,-0.1611,2.37841415405273,3.15979909896851,-0.790000021457672,0.231578692793846,0.800000011920929,323.202056884766,16.0169334411621,0.658083200454712,0.834664940834045,0.237160116434097,0.444444444444444,0.103301033377647,0.306147426366806,0.949711680412292,-0.145895257592201,0.183515906333923,0.0,0.080022431910038,0.132752493023872,0.488008797168732,7.2362585067749,0.470403611660004
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.44352188706398,1.0,0.222961068153381,0.174230858683586,1.28093659877777,3.94949984550476,0.0,1.8219,0.5,4.2667441368103,0.834999978542328,0.242115512490273,1.46000003814697,416.050354003906,34.970157623291,0.596083223819733,0.0070728100836277,0.328908264636993,0.357142857142857,0.344842195510864,0.360727339982986,1.11531734466553,-0.114247798919678,0.124202348291874,0.0699819251894951,-0.287226319313049,0.136302724480629,0.458000868558884,8.28582668304443,0.379413902759552
-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%2C1H3,0.531545341014862,0.0,0.323779463768005,0.731359124183655,1.30310344696045,12.1585178375244,16.0852966308594,3.3966,0.0,5.90457057952881,2.05100011825562,0.132862970232964,2.77999997138977,407.114807128906,14.0040884017944,0.82245922088623,0.477757453918457,0.148732721805573,0.0555555555555556,-0.00582101196050644,0.37129420042038,0.415556818246841,0.00149461149703711,0.0365857742726803,0.220315843820572,-0.0138339251279831,0.194090023636818,0.476659595966339,10.4951543807983,0.294898450374603
-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%29,0.434514939785004,0.0,0.162312388420105,0.322104275226593,1.38173151016235,0.80312305688858,2.94168281555176,1.6086,0.81649661064148,,-1.21200001239777,0.232512667775154,1.01999998092651,265.878204345703,,0.555700182914734,0.126025006175041,,0.3125,0.146850258111954,0.296326994895935,1.19017815589905,0.208081766963005,0.126480609178543,0.0674257501959801,-0.295440196990967,0.182894289493561,0.526745498180389,,0.42047107219696
-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%29,0.421881139278412,0.0,0.135113060474396,0.422605067491531,1.46143531799316,2.96670508384705,17.8811626434326,1.8128,0.0,4.46844434738159,2.51600003242493,0.11162219196558,2.77999997138977,404.778717041016,34.9688529968262,0.853264927864075,1.92127323150635,0.312695205211639,0.166666666666667,0.0549180395901203,0.232710987329483,1.94662773609161,-0.0242920722812414,0.113414518535137,0.132178902626038,-0.11285687237978,0.24040587246418,0.594111561775208,10.5890645980835,0.445442676544189
-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%2C1-4H3,0.511766374111176,0.0,0.204955026507378,0.100592233240604,1.70970034599304,3.28033018112183,7.09485530853271,4.4678,0.0,5.29558801651001,2.3840000629425,0.182491928339005,2.45000004768372,602.398742675781,34.9693794250488,0.71231210231781,6.18367671966553,0.305258810520172,0.428571428571429,0.097629152238369,0.170014157891273,1.68400537967682,0.0938657894730568,0.097586952149868,0.0252291187644005,-0.293636471033096,0.29929918050766,0.6629399061203,9.65967178344727,0.534994125366211
-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%29,0.458578765392303,1.0,0.14729805290699,0.0,1.4657564163208,0.906701743602753,4.65844440460205,1.669,2.17434787750244,3.82044148445129,0.365000009536743,0.0990271121263504,1.35000002384186,484.167297363281,31.9720726013184,0.76736855506897,0.434940248727798,0.300104588270187,0.142857142857143,0.141140714287758,0.203084394335747,1.01769256591797,-0.0619625598192215,0.0724736452102661,0.0,0.0975414738059044,0.293331474065781,0.607373535633087,11.2368860244751,0.399804145097733
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.502701938152313,0.0,0.20497927069664,0.0721687823534012,1.37121951580048,4.93143606185913,3.96540641784668,2.3296,0.0,5.47908926010132,2.93700003623962,0.130218967795372,2.33999991416931,356.748992919922,12.1500825881958,0.864949405193329,3.66837406158447,0.0922131165862083,0.125,0.0,0.294890582561493,1.1924372600447e-09,0.0,1.92086971328997e-10,0.0185185186564922,0.0,0.278832048177719,0.523338437080383,8.29837989807129,0.345179170370102
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.555803835391998,0.0,0.5,0.0,1.6518839597702,26.3144702911377,0.0,0.4161,0.0,2.50187182426453,0.34799998998642,0.333176523447037,1.24000000953674,243.662460327148,16.0168685913086,0.495076507329941,0.0787363573908806,0.166402727365494,0.0,-0.0424556247889996,0.272204846143723,0.223229914903641,0.0,0.110716313123703,0.0,0.0,0.212809130549431,0.810365974903107,3.71501851081848,0.285714119672775
-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,,0.474854648113251,,,6.43187379837036,3.0523,0.338061690330505,3.40983009338379,1.51699995994568,,1.46000003814697,,31.9720726013184,,0.0573123581707478,0.277933925390244,0.176470588235294,0.0941291823983192,,,0.015651723369956,,0.114507332444191,-0.0442486554384232,,,9.89373207092285,
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.374779522418976,0.0,0.465259522199631,0.0,1.30737638473511,8.76993560791016,0.0,-0.5304,0.0,4.27146291732788,-0.367000013589859,0.241393774747849,1.46000003814697,237.047958374023,14.113076210022,0.5457524061203,0.439834237098694,0.0072840116918087,0.333333333333333,-0.00475293956696987,0.178847908973694,0.566922068595886,-0.000451017724117264,0.166609719395638,0.0,0.0,0.240906774997711,0.527751624584198,5.50450658798218,0.404845207929611
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.526159405708313,0.0,0.363095372915268,0.20412415266037,1.54161882400513,7.74248600006104,5.85380077362061,1.5044,0.0,5.66568040847778,0.409000009298325,0.149083182215691,1.78999996185303,301.908508300781,34.9688529968262,0.608439147472382,0.386013686656952,0.160536900162697,0.0,-0.0168144591152668,0.369963467121124,0.0157665833830833,-0.00374627718701959,0.00257976679131389,0.0550550147891045,-0.010968217626214,0.220592573285103,0.548727810382843,8.88063430786133,0.466731607913971
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.447664558887482,0.0,0.238945618271828,0.0,1.30275011062622,3.0077657699585,2.80488777160645,1.9937,0.0,4.92080450057983,0.898000001907349,0.0990718379616737,1.46000003814697,438.745666503906,34.9710578918457,0.699516892433167,1.27260959148407,0.184893444180489,0.727272727272727,0.067335419356823,0.351065188646317,0.977876961231232,0.230953961610794,0.122840777039528,0.0,-0.245941653847694,0.144570529460907,0.473630160093307,8.30350685119629,0.381455332040787
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.436678141355515,0.0,0.300135612487793,0.142258897423744,1.25234770774841,10.6758546829224,6.29469060897827,1.8997,0.0,4.61589288711548,1.51600003242493,0.197282612323761,2.00999999046326,249.147018432617,15.9979438781738,0.892589688301086,1.76491224765778,0.232823744416237,0.181818181818182,0.0606911815702915,0.165720745921135,0.417523056268692,-0.00768641661852598,0.0476605817675591,0.0416666679084301,-0.00368866696953773,0.339964002370834,0.527471125125885,8.52332019805908,0.288198471069336
-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%2C1H3,0.457426488399506,0.0,0.272582799196243,0.236435204744339,1.44284343719482,3.53209638595581,9.66111278533936,3.6928,0.0,4.93019866943359,2.33699989318848,0.097555711865425,2.45000004768372,453.759643554688,15.9949197769165,0.788095653057098,0.0474804118275642,0.104167252779007,0.166666666666667,-0.0622194483876228,0.170088425278664,1.17659771442413,-0.00147466454654932,0.0862571820616722,0.0488124862313271,0.0137823270633817,0.307740807533264,0.598395884037018,8.78825092315674,0.387021064758301
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.498882681131363,0.0,0.542313277721405,0.0,1.97650825977325,12.9270191192627,0.0,1.3956,0.0,4.77278184890747,0.833999991416931,0.240013495087624,1.35000002384186,296.643280029297,34.9701538085938,0.627651691436768,0.854330480098724,0.186238631606102,0.5,0.153912678360939,0.216235861182213,0.451100260019302,-0.0687064453959465,0.145255610346794,0.0,0.0152375204488635,0.228881388902664,0.727145254611969,6.16513395309448,0.7504802942276
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.444035589694977,0.0,0.258414387702942,0.0589255653321743,1.20758390426636,10.1559009552002,4.29827976226807,-0.3149,0.0,4.60374212265015,-1.71599996089935,0.230724766850471,1.67999994754791,260.862152099609,15.9949178695679,0.754344582557678,2.91487336158752,0.244296982884407,0.2,0.0139139862731099,0.212848737835884,0.289373338222504,0.0307378731667995,0.040180429816246,0.0124225998297334,-0.128197506070137,0.310228139162064,0.563698053359985,8.39600563049316,0.199850246310234
-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%2C1-3H3,0.292304009199142,1.0,0.212925404310226,0.22488921880722,1.24837327003479,2.09810042381287,29.4478054046631,4.579,0.0,5.54172658920288,6.34200000762939,0.0467898212373257,4.09999990463257,725.284790039062,15.9949216842651,0.967082679271698,13.3006086349487,0.0761179253458977,0.266666666666667,-0.0517990402877331,0.126888826489449,1.76222217082977,0.134300261735916,0.0639764741063118,0.0573041327297688,-0.0798024237155914,0.356851041316986,0.496205627918243,12.8652935028076,0.459863603115082
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.500000417232513,0.0,0.16666667163372,0.0,1.88402760028839,8.48928165435791,0.0,3.7268,0.0,8.03598403930664,3.88199996948242,0.5,1.01999998092651,304.742858886719,34.9739570617676,0.592920899391174,11.4000768661499,0.357137441635132,0.142857142857143,-0.146240457892418,0.284958332777023,1.01569628715515,0.109680347144604,0.284946382045746,0.0,0.0,0.0725714564323425,0.884060978889465,12.6744661331177,0.49996629357338
-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%29,0.524204850196838,0.0,0.20823435485363,0.323895931243896,1.34106934070587,0.441576570272446,9.28654956817627,2.5271,0.288675129413605,3.58039736747742,2.20499992370605,0.104883171617985,1.67999994754791,424.626800537109,31.9720726013184,0.87833434343338,0.222689613699913,0.191225305199623,0.176470588235294,0.037061370909214,0.21021443605423,0.794957041740417,-0.0191033855080605,0.0740418061614037,0.114541046321392,0.00737108942121267,0.286807835102081,0.517229914665222,10.1661405563354,0.299634635448456
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.538953304290771,0.0,0.201304972171783,0.350732952356339,1.27005994319916,4.4704065322876,15.0080585479736,1.6824,0.0,5.88872241973877,-0.582000017166138,0.0829052925109863,2.33999991416931,395.355102539062,14.0060987472534,0.759042322635651,5.62258958816528,0.151954084634781,0.0588235294117647,-0.0334786921739578,0.196247175335884,0.0298178177326918,0.0145832905545831,0.00211682007648051,0.0796118155121803,0.00270501663908362,0.351227015256882,0.577564299106598,10.0137023925781,0.153542309999466
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.400000005960464,0.0,0.36738058924675,0.0,1.14698350429535,24.3019962310791,0.0,2.1425,0.0,6.52099990844727,2.41199994087219,0.710292398929596,1.24000000953674,268.721710205078,78.9185180664062,0.487032920122147,3.31604099273682,0.27433830499649,0.0,0.031750425696373,0.381421357393265,0.479520052671432,0.0,0.225765258073807,0.0,0.0,0.0446100309491158,0.343090027570724,9.64176177978516,0.403893411159515
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.427006334066391,0.0,0.445908278226852,0.107038088142872,1.14394283294678,4.63512086868286,4.29827976226807,2.1266,0.0,3.60853624343872,2.23900008201599,0.201315388083458,1.78999996185303,335.7783203125,16.0169315338135,0.82075822353363,0.00968256033957005,0.189124897122383,0.181818181818182,-0.0506919026374817,0.391171395778656,0.214712738990784,-0.027259599417448,0.0310423951596022,0.0237628296017647,0.091019794344902,0.183339655399323,0.500692009925842,7.89644336700439,0.216244518756866
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.441985070705414,0.0,0.413690388202667,0.142258897423744,1.08293700218201,5.13670444488525,4.29827976226807,1.2774,0.0,4.79683923721313,0.564000010490417,0.148024991154671,2.00999999046326,308.921325683594,15.9949169158936,0.819215834140778,0.0852056071162224,0.092901661992073,0.111111111111111,-0.0266305580735207,0.378542900085449,0.0994619578123093,0.0456021428108215,0.0148711642250419,0.027377737686038,-0.0151315554976463,0.20493945479393,0.516623556613922,7.8891978263855,0.124328434467316
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.507164597511292,0.0,0.259614020586014,0.107038088142872,1.29073655605316,7.11995267868042,7.06555128097534,-0.6643,0.0,4.09343147277832,-0.572000026702881,0.230241656303406,1.78999996185303,215.936264038086,15.9982604980469,0.741162598133087,0.244728088378906,0.309630632400513,0.181818181818182,0.0144127625972033,0.210304692387581,0.0185022614896297,0.00728851510211825,0.00221284432336688,0.0277777779847383,0.00552301481366158,0.340611845254898,0.512633383274078,8.10157012939453,0.270938664674759
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.355824142694473,0.0,0.25,0.0,1.16383755207062,23.1472549438477,0.0,2.5529,0.0,6.91758489608765,2.86400008201599,1.0,1.12999999523163,406.88232421875,34.9720077514648,0.632967114448547,12.8493576049805,0.399312883615494,0.0,0.0526669770479202,0.333335429430008,0.813429832458496,0.0,0.333317667245865,0.0,0.0,1.01611385616707e-05,0.38088396191597,10.4394407272339,0.427129507064819
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.687700510025024,0.0,0.5,0.0,1.67101049423218,11.4912214279175,0.0,0.0332,0.0,5.14009809494019,-0.379999995231628,0.093886747956276,1.67999994754791,203.961395263672,15.9977836608887,0.394083887338638,0.0685392394661903,0.0921870470046997,0.0,-0.181732878088951,0.294400840997696,0.60224449634552,0.181732878088951,0.167843416333199,0.0,0.0,0.153316795825958,0.668623089790344,5.4162769317627,0.314686894416809
-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%2C1H3,0.480331927537918,0.0,0.186586499214172,0.182469829916954,1.33205807209015,6.39246702194214,19.1938896179199,3.5796,0.0,4.75988578796387,2.46499991416931,0.152121692895889,2.89000010490417,397.189117431641,15.9997510910034,0.753388583660126,0.290520995855331,0.310205578804016,0.0,0.0566688515245914,0.387968778610229,0.946204364299774,-0.0251564923673868,0.0662557631731033,0.0410786978900433,-0.237091109156609,0.15933158993721,0.44772869348526,10.3780612945557,0.403997480869293
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.496960997581482,0.0,0.264956295490265,0.350732952356339,1.33837532997131,5.13477373123169,15.0080585479736,3.8248,0.0,6.11198806762695,1.55599999427795,0.10936301201582,2.33999991416931,433.422637939453,34.970157623291,0.764797151088715,0.576992154121399,0.136612713336945,0.0588235294117647,-0.0431985817849636,0.166093170642853,0.00956003833562136,0.0187403708696365,0.000728258048184216,0.106388509273529,0.00408648420125246,0.3748839199543,0.538832366466522,10.3384552001953,0.302581906318665
-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%29,0.456547528505325,1.0,0.225942447781563,0.713029801845551,1.41732001304626,0.798546552658081,9.28120708465576,1.6035,1.0,5.57931518554688,1.15900003910065,0.143753379583359,2.23000001907349,367.613891601562,14.0089273452759,0.83293479681015,0.656748175621033,0.109662301838398,0.0,0.0874186158180237,0.188832223415375,1.36918663978577,-0.0502743944525719,0.152370512485504,0.365496009588242,0.00845868326723576,0.244097948074341,0.466217368841171,10.248104095459,0.49455514550209
-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,0.526167094707489,0.0,0.0701382607221603,0.671063303947449,1.5538535118103,0.974943101406097,33.9523429870605,6.2994,0.0,7.11308526992798,6.65000009536743,0.0722237750887871,3.88000011444092,535.3330078125,12.1503047943115,0.793915331363678,12.8235607147217,0.123717434704304,0.0,0.0,0.190948471426964,2.87964758172166e-06,0.0,1.62174202955612e-07,0.20096743106842,0.0,0.356788516044617,0.544027209281921,11.0158023834229,0.483659237623215
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.400000005960464,0.0,0.406662255525589,0.0,1.37104856967926,26.8186893463135,0.0,2.2986,0.0,7.10049629211426,2.75,0.706184029579163,1.24000000953674,236.634582519531,78.91943359375,0.515992939472198,4.09981489181519,0.259139686822891,0.0,0.0278795715421438,0.362182378768921,0.523763537406921,0.0,0.240091681480408,0.0,0.0,0.0482944510877132,0.552301347255707,10.7978801727295,0.418747276067734
-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,0.535361468791962,0.0,0.22842188179493,0.462436646223068,1.30670952796936,8.20955753326416,16.0331611633301,1.8732,0.0,5.49807024002075,0.206000000238419,0.138346612453461,2.55999994277954,331.322967529297,15.9979286193848,0.794486939907074,0.137344360351562,0.252414166927338,0.0,0.021934911608696,0.284747153520584,3.78351046492753e-06,-0.104478187859058,3.42347561854695e-07,0.116054050624371,-0.156254231929779,0.286439388990402,0.541985213756561,10.1118154525757,0.22936287522316
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.391931653022766,0.0,0.363286316394806,0.0,1.52551221847534,14.9809808731079,0.0,0.074,0.0,3.66973209381104,0.667999982833862,0.227760478854179,1.24000000953674,152.293258666992,15.9982585906982,0.745191693305969,0.090600997209549,0.171854048967361,0.2,-0.0260395612567663,0.117234393954277,1.41550253829337e-06,0.114162385463715,2.56254907071707e-07,0.0,-0.0905358642339706,0.412073999643326,0.645650744438171,5.16938781738281,0.487929850816727
-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%2C1-4H3,0.37319353222847,2.0,0.235096111893654,0.19245009124279,1.41841232776642,6.54332399368286,15.6241292953491,3.2348,0.0,6.01162242889404,2.47399997711182,0.147186368703842,3.0,554.463439941406,14.0095205307007,0.862822711467743,3.42990398406982,0.0691192895174026,0.19047619047619,0.0172865353524685,0.122354030609131,1.29934942722321,0.0107605876401067,0.0618788823485374,0.0526229776442051,-0.00618466874584556,0.361825317144394,0.597665905952454,10.0454006195068,0.447552919387817
-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%29,0.385739237070084,0.0,0.319197446107864,0.117851130664349,1.21941387653351,9.68125534057617,6.74402570724487,2.6932,0.0,4.70232963562012,1.36000001430511,0.200870364904404,2.23000001907349,354.085021972656,15.9982614517212,0.842608034610748,0.40538689494133,0.161129385232925,0.230769230769231,0.00628252327442169,0.0871206000447273,0.444171845912933,-0.00526176439598203,0.0313366018235683,0.0237628296017647,-0.0343243405222893,0.411157101392746,0.539439141750336,8.43958759307861,0.294235527515411
-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%29,0.515999555587769,0.0,0.255763560533524,0.691662490367889,1.3016402721405,9.0620288848877,10.8581981658936,2.4371,0.0,5.6653847694397,0.953999996185303,0.164105772972107,2.45000004768372,417.839630126953,14.0050926208496,0.583987653255463,0.208666235208511,0.0990799516439438,0.0,0.000202594863367267,0.358363717794418,1.16906809806824,-0.0541762560606003,0.135386794805527,0.286269396543503,0.0489830821752548,0.129687115550041,0.460353046655655,10.7663288116455,0.325287699699402
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.473185479640961,1.0,0.338021546602249,0.0,1.53722357749939,15.4312305450439,0.0,-0.2715,0.0,3.55987143516541,-0.848999977111816,0.241918325424194,1.57000005245209,230.761276245117,16.0059261322021,0.728318989276886,2.32349038124084,0.280901163816452,0.5,0.0497499071061611,0.190252259373665,0.618277728557587,-0.013542870990932,0.114524766802788,0.0,-0.00483899237588048,0.271417230367661,0.574243426322937,6.94813776016235,0.489794731140137
-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%29,0.498917549848557,0.0,0.185972943902016,0.385379761457443,1.39829409122467,1.73718571662903,6.47436809539795,1.677,0.28571429848671,3.38434267044067,2.11700010299683,0.152077406644821,1.46000003814697,357.965667724609,15.9979305267334,0.817261099815369,0.00281961006112397,0.278198599815369,0.176470588235294,0.0150659997016191,0.15536330640316,0.475355416536331,0.0737346485257149,0.0378431752324104,0.0508730337023735,-0.0975982919335365,0.355095148086548,0.593511879444122,8.48798274993896,0.305864721536636
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.495234131813049,,0.51353257894516,0.16666667163372,1.25117433071136,10.9352178573608,5.65685415267944,1.9222,0.0,5.52943229675293,0.901000022888184,0.210716232657433,1.89999997615814,328.918426513672,34.9688529968262,0.606096148490906,0.33108514547348,0.111129604279995,0.0,-0.00201437715440989,0.353258341550827,0.00871196575462818,-0.0010634494246915,0.00166071439161897,0.0475345477461815,-0.0180799681693316,0.23381070792675,0.476970613002777,8.33563137054443,0.278969526290894
-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,,0.0,0.311814188957214,0.226860836148262,,10.887020111084,11.0896501541138,1.6368,0.0,4.66960048675537,0.88400000333786,0.210690677165985,1.78999996185303,395.637847900391,34.9688529968262,,0.989826023578644,0.268666207790375,0.227272727272727,-0.0184305366128683,,,-0.0321527756750584,,0.0764097943902016,0.1481923609972,,,12.252366065979,
-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%29,0.505952417850494,0.0,0.221474170684814,0.302046418190002,1.29984271526337,4.03038549423218,12.8350505828857,3.1476,0.0,4.72460412979126,1.78699994087219,0.139373287558556,2.55999994277954,468.088775634766,16.0060291290283,0.747806251049042,0.667325615882874,0.282760590314865,0.142857142857143,-0.0912425741553307,0.216037333011627,0.993167042732239,0.0260024257004261,0.0624799281358719,0.0709469616413116,0.0210224129259586,0.291112065315247,0.488766133785248,9.48136520385742,0.305124133825302
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.43487685918808,0.0,0.357497870922089,0.0721687823534012,1.28494572639465,11.9119262695312,3.58146524429321,1.9899,0.0,4.56401824951172,1.87300002574921,0.225571036338806,2.00999999046326,327.975891113281,15.9949178695679,0.735555350780487,0.215760245919228,0.151159688830376,0.181818181818182,-0.0293505787849426,0.18442939221859,0.652877926826477,0.0172431971877813,0.0749068483710289,0.0160375069826841,-0.0010138739598915,0.305497825145721,0.597582757472992,8.34313201904297,0.252486079931259
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.49421289563179,0.0,0.359306991100311,0.0,1.51857674121857,26.5131645202637,0.0,2.0202,0.0,5.28791189193726,1.94000005722046,0.142974570393562,1.67999994754791,299.325897216797,34.9701538085938,0.693940103054047,3.91881608963013,0.110591277480125,0.4,-3.27980269503314e-05,0.155772283673286,0.391965299844742,0.0264205373823643,0.0813966244459152,0.0,-0.0490519925951958,0.322123318910599,0.61179506778717,7.25531339645386,0.412568718194962
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.520140469074249,,0.254671931266785,0.0589255653321743,1.20382821559906,11.4956359863281,3.04182171821594,2.118,0.0,3.49059367179871,2.89400005340576,0.254047274589539,1.78999996185303,330.674713134766,15.9959182739258,0.563629269599915,0.00217155995778739,0.248806267976761,0.111111111111111,-0.0163359250873327,0.3630530834198,2.33778246183647e-06,-0.0120759401470423,4.43695398644195e-07,0.0143443830311298,-0.000895114382728934,0.227709844708443,0.513671875,7.38454151153564,0.170015797019005
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.438623189926147,,0.46854367852211,0.222222223877907,1.32296979427338,13.1701259613037,5.11154460906982,3.3524,0.0,5.6944317817688,2.46600008010864,0.286295801401138,1.67999994754791,320.834716796875,34.9710578918457,0.565333485603333,3.78847289085388,0.150100141763687,0.0,-0.0557856149971485,0.427786469459534,6.18614626191061e-09,-0.0263081453740597,1.15544263046274e-09,0.0801852867007256,0.000335392367560416,0.17916014790535,0.470818251371384,9.41702556610107,0.413528382778168
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.666666686534882,0.0,0.25,0.0,2.21223258972168,16.0765762329102,0.0,3.0682,0.0,6.75458335876465,3.02600002288818,0.5,1.24000000953674,258.532135009766,34.9720077514648,0.594177007675171,5.89906930923462,0.246189966797829,0.0,-0.0672608613967896,0.431940317153931,4.73488248609044e-10,0.0448405742645264,1.52579782142226e-10,0.0,0.0,0.176044747233391,0.783337414264679,9.79723739624023,0.762228667736053
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.466667264699936,0.0,0.780284762382507,0.0,1.28265225887299,23.3549251556396,0.0,0.7772,0.0,4.57643604278564,0.800999999046326,0.421008199453354,1.78999996185303,289.972564697266,15.9979419708252,0.981486797332764,0.328672885894775,0.0826524198055267,0.0,-0.0193052291870117,0.379644095897675,0.817429065704346,0.0,0.224292248487473,0.0,0.0,0.0470477379858494,0.478702872991562,6.86031246185303,0.337282091379166
-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%29,0.494719505310059,0.0,0.224032878875732,0.611966192722321,1.4001270532608,3.55377244949341,8.66465663909912,2.2551,0.0,4.24156522750854,2.25799989700317,0.198114201426506,2.33999991416931,518.601806640625,34.9698524475098,0.860375463962555,3.99240350723267,0.361884593963623,0.210526315789474,-0.156778424978256,0.127522051334381,1.05864787101746,0.15294186770916,0.0765315592288971,0.332137167453766,0.00575218442827463,0.346959799528122,0.599315762519836,10.2970247268677,0.306091755628586
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.519117474555969,0.0,0.542436063289642,0.0,1.37436151504517,18.6456928253174,1.41421353816986,-0.0667,0.0,3.26224732398987,-0.138999998569489,0.454169511795044,1.57000005245209,186.669342041016,15.9977836608887,0.536478757858276,0.00199808995239437,0.263769000768661,0.0,0.0507485680282116,0.325882494449615,0.35489821434021,-0.0431030578911304,0.137933522462845,0.0,0.0,0.152137994766235,0.410872399806976,5.23300647735596,0.44437164068222
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.485329538583755,0.0,0.288775503635406,0.0,1.28642296791077,16.4829616546631,0.5,-0.7827,0.0,4.82612133026123,0.347000002861023,0.196890890598297,1.24000000953674,232.601226806641,14.1031160354614,0.610322535037994,0.782163381576538,0.159928798675537,0.0,0.0580769814550877,0.318571895360947,0.238547280430794,-0.0119623141363263,0.0637283846735954,0.0,0.0,0.213274791836739,0.465755730867386,6.59975957870483,0.335337728261948
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.501626789569855,1.0,0.259790331125259,0.0,1.49862682819366,5.53410339355469,2.78708958625793,4.2774,0.0,6.16656970977783,3.44000005722046,0.25451523065567,2.00999999046326,525.904602050781,34.970157623291,0.835291862487793,2.96252942085266,0.262023746967316,0.428571428571429,0.102736130356789,0.236957862973213,1.40815460681915,-0.0442922785878181,0.126658529043198,0.0,-0.0499658472836018,0.227287709712982,0.493287116289139,10.958890914917,0.503712952136993
-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%29,0.48500195145607,0.0,0.171673163771629,0.348461717367172,1.53234457969666,2.81120753288269,10.0409135818481,1.7543,0.0,4.30402994155884,1.17999994754791,0.139542371034622,2.23000001907349,491.419342041016,34.9688529968262,0.794741094112396,6.3529200553894,0.269032299518585,0.181818181818182,0.112469278275967,0.256482988595963,1.38446450233459,-0.148052766919136,0.087375819683075,0.141539007425308,0.0131403030827641,0.242105886340141,0.605914235115051,11.4962892532349,0.441428363323212
-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%2C1-3H3,0.341730266809464,1.0,0.254213362932205,0.102062076330185,1.16457617282867,0.0,8.09352588653564,1.5062,0.16666667163372,5.64162874221802,0.94599997997284,0.0930694490671158,3.0,551.811157226562,15.9949197769165,0.764633178710938,1.20231223106384,0.132808655500412,0.285714285714286,-0.10517455637455,0.336186587810516,1.72521185874939,0.245501697063446,0.130093887448311,0.0284601077437401,-0.151039093732834,0.150289639830589,0.4431531727314,11.7221927642822,0.379692733287811
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.472223252058029,0.0,0.489779651165009,0.0721687823534012,1.15697968006134,13.2856111526489,3.49413561820984,1.8204,0.0,5.51820087432861,0.377000004053116,0.155686259269714,1.89999997615814,340.696411132812,34.9693794250488,0.795129299163818,0.0777852088212967,0.117882013320923,0.125,0.0126920975744724,0.283414274454117,0.229727327823639,-0.046887319535017,0.0442223772406578,0.0175682101398706,0.050220463424921,0.254272520542145,0.553927481174469,8.31212997436523,0.130828961730003
-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%29,0.510657250881195,0.0,0.243494555354118,0.232307806611061,1.29610908031464,7.17715406417847,2.22550916671753,1.9203,0.721124768257141,3.9799542427063,1.09899997711182,0.160020217299461,1.24000000953674,327.735382080078,31.9720726013184,0.932992994785309,0.357603996992111,0.228400766849518,0.285714285714286,0.154275611042976,0.224751025438309,0.536984503269196,-0.178969472646713,0.0533802472054958,0.0663094148039818,0.152727723121643,0.291401535272598,0.476131021976471,10.1447868347168,0.309320777654648
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.413063883781433,0.0,0.33808359503746,0.222222223877907,1.32904052734375,12.9246845245361,5.11154460906982,2.1578,0.0,5.96430492401123,0.986000001430511,0.138910114765167,1.67999994754791,325.166076660156,34.9701538085938,0.514312207698822,0.0638067573308945,0.139045834541321,0.0,-0.0277064293622971,0.311918139457703,0.0136338351294398,-0.0334263518452644,0.00209958082996309,0.0713018178939819,0.0158081334084272,0.264486700296402,0.537618458271027,9.51022052764893,0.378358215093613
-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%2C17H2,0.528586685657501,0.0,0.202907934784889,0.203614637255669,1.23880040645599,1.62378311157227,12.5101585388184,3.139,0.0,4.8484673500061,3.10800004005432,0.194654867053032,2.89000010490417,489.030456542969,15.9959239959717,0.827004849910736,2.58309173583984,0.295127302408218,0.25,0.101118817925453,0.126646891236305,0.0698003470897675,-0.101462237536907,0.00319955265149474,0.0484449155628681,0.0606726258993149,0.402615159749985,0.609130918979645,9.11202049255371,0.101082734763622
-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%2C4-5H2,0.492005884647369,0.0,0.1916214376688,0.563661098480225,1.3062025308609,7.41628170013428,15.7143325805664,3.3698,0.0,3.88489055633545,4.86499977111816,0.196880087256432,2.45000004768372,461.004943847656,15.995922088623,0.723794162273407,0.00611524004489183,0.162112727761269,0.0588235294117647,-0.0196422412991524,0.399839133024216,0.373649597167969,-0.00350326765328646,0.0437401346862316,0.219811335206032,-0.00234738457947969,0.167315542697906,0.493290424346924,10.2320804595947,0.320906192064285
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.437378704547882,1.0,0.206955119967461,0.300349175930023,1.53925764560699,3.34770512580872,0.81649661064148,2.172,1.0,5.21768760681152,1.46399998664856,0.162674844264984,1.01999998092651,466.980865478516,31.9742698669434,0.76536762714386,5.2399787902832,0.309434205293655,0.375,0.404795527458191,0.187391117215157,1.66283977031708,-0.377963572740555,0.119144544005394,0.159559890627861,0.273106426000595,0.270098239183426,0.600787818431854,11.3674831390381,0.501091122627258
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.499420046806335,0.0,0.286995559930801,0.284517794847488,1.42128670215607,10.777214050293,12.3619976043701,3.0022,0.0,5.69485330581665,0.731000006198883,0.117761731147766,2.45000004768372,435.201690673828,31.9720726013184,0.919285476207733,0.0121881598606706,0.105317510664463,0.125,-0.00323288724757731,0.123573496937752,0.769272267818451,-0.00263429433107376,0.0537110604345798,0.100116394460201,-0.016160037368536,0.367036581039429,0.595789313316345,10.9992933273315,0.326077342033386
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.479999959468842,0.0,0.186916083097458,0.0,1.39550340175629,0.888967394828796,0.0,4.5446,0.0,3.51460242271423,3.35999989509583,0.299379050731659,2.23000001907349,536.801330566406,30.973762512207,0.819379687309265,2.68304395675659,0.453915268182755,0.75,0.583196222782135,0.238243371248245,1.25250947475433,-0.310027956962585,0.0694835484027863,0.0,-0.000262431451119483,0.269204825162888,0.519364058971405,6.56926965713501,0.396139442920685
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.522722363471985,0.0,0.354353904724121,0.282117545604706,1.22188186645508,7.23567485809326,8.44211196899414,1.5382,0.0,4.12385606765747,0.76800000667572,0.340491086244583,2.23000001907349,256.529663085938,15.9977855682373,0.860635697841644,0.588442385196686,0.266850382089615,0.0,0.0529459789395332,0.296813607215881,0.225014179944992,-0.0294161457568407,0.0332370921969414,0.0708615332841873,-0.00431009288877249,0.252461969852448,0.570054054260254,8.57438373565674,0.129105433821678
-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%29,0.568796634674072,0.0,0.241906017065048,0.184195280075073,1.48909020423889,7.00632524490356,9.3907413482666,-0.1391,0.0,3.89729380607605,0.888000011444092,0.191587507724762,2.00999999046326,169.043045043945,15.9979238510132,0.731381952762604,0.0411684103310108,0.283392518758774,0.153846153846154,-0.0491743870079517,0.215796753764153,0.832453846931458,0.0268169119954109,0.095844991505146,0.0354054644703865,0.0216596145182848,0.266268700361252,0.604943990707397,8.88825702667236,0.315349638462067
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.564611792564392,0.0,0.413182497024536,0.0,1.33783268928528,4.94070672988892,1.0,-0.3602,0.0,6.56010770797729,0.122000001370907,0.206047922372818,1.46000003814697,248.227996826172,31.972677230835,0.734724938869476,0.123763240873814,0.174878552556038,0.0,0.0383092723786831,0.284566789865494,0.276428073644638,-0.00447946460917592,0.0656647533178329,0.0,0.0,0.237326338887215,0.415079712867737,8.60701370239258,0.358141154050827
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.496343612670898,0.0,0.32166463136673,0.16666667163372,1.47454833984375,11.5607318878174,2.14913988113403,-0.1122,0.0,4.31948900222778,-0.90200001001358,0.249284565448761,1.46000003814697,122.343696594238,15.9959182739258,0.46042075753212,1.01203596591949,0.312512814998627,0.0,0.204133242368698,0.403429180383682,1.34166429077709e-08,-0.158524662256241,2.81126188994563e-09,0.01490711979568,0.0489036701619625,0.197428122162819,0.504581034183502,6.41464805603027,0.473623663187027
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.490345537662506,0.0,0.469850182533264,0.222222223877907,1.26851058006287,7.70789432525635,5.11154460906982,2.194,0.0,6.11449337005615,1.28900003433228,0.193095520138741,2.33999991416931,333.365173339844,14.0030784606934,0.470836490392685,2.38980674743652,0.106902748346329,0.0,0.00457697361707687,0.442260563373566,0.212383285164833,-0.00885003712028265,0.0264298282563686,0.0745281279087067,0.00672930618748069,0.148482203483582,0.49818617105484,8.74811363220215,0.279978841543198
-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%2C1-2H3,0.375478267669678,0.0,0.248343825340271,0.286596477031708,1.30713403224945,4.73153591156006,15.9827899932861,3.4564,0.0,4.87375020980835,2.06800007820129,0.0884008780121803,2.89000010490417,527.676391601562,15.9959239959717,0.679705321788788,0.475410252809525,0.102096647024155,0.2,0.00921253487467766,0.268588542938232,1.793177485466,-0.00545046851038933,0.130086913704872,0.0656057596206665,-0.0432386286556721,0.200993403792381,0.481361627578735,9.92890167236328,0.450294077396393
-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%2C1H3,0.516142010688782,0.0,0.236165687441826,0.445511013269424,1.34799027442932,6.94869804382324,15.9953508377075,2.3526,0.0,5.59734344482422,0.479000002145767,0.153319329023361,2.77999997138977,384.092041015625,15.9959230422974,0.765784978866577,0.557262241840363,0.19644983112812,0.0,0.00300748273730278,0.219509214162827,0.20234315097332,-0.0419346615672112,0.0158297754824162,0.129106134176254,-0.118898771703243,0.323495775461197,0.549610257148743,10.663480758667,0.282237976789474
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.552836298942566,0.0,0.361522018909454,0.0,1.42103254795074,8.30865955352783,0.0,0.1065,0.0,4.55999565124512,1.02999997138977,0.390266239643097,1.12999999523163,183.36848449707,34.9710578918457,0.705563247203827,2.09786248207092,0.3779536485672,0.166666666666667,-0.186636686325073,0.248667925596237,0.509002149105072,0.127018436789513,0.148811712861061,0.0,0.0,0.201890274882317,0.618196785449982,10.1373453140259,0.249999523162842
-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%2C21-22H2,0.400884121656418,0.0,0.198703557252884,0.394337564706802,1.22373473644257,4.30144262313843,27.5189113616943,3.7987,0.0,5.68897008895874,1.83599996566772,0.122992366552353,3.22000002861023,517.054931640625,14.0051031112671,0.840456485748291,0.511797189712524,0.102252848446369,0.0833333333333333,-0.0105001097545028,0.435199052095413,1.23724496364594,-0.000790099904406816,0.0763059481978416,0.087630569934845,6.42779696136131e-06,0.116371244192123,0.468179106712341,12.5848503112793,0.354671537876129
-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%2C2H3,0.571414351463318,0.0,0.274389863014221,1.06862235069275,1.52576756477356,3.46174025535583,21.3989067077637,3.6366,0.0,4.69311857223511,2.48000001907349,0.154402643442154,3.44000005722046,567.256652832031,15.995924949646,0.917938351631165,1.01848459243774,0.13733471930027,0.0,-0.0598264448344707,0.18258236348629,1.25207507610321,0.00350976292975247,0.0923905074596405,0.756417214870453,0.0169827360659838,0.293770343065262,0.482241421937943,12.049786567688,0.472111850976944
-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%29,0.390039324760437,0.0,0.0701452046632767,0.787201344966888,1.1603661775589,1.43583297729492,39.8838005065918,8.5472,0.0,5.68001699447632,1.7610000371933,0.0689190328121185,3.22000002861023,975.701110839844,31.9730758666992,0.945736169815063,3.56492161750793,0.298490583896637,0.157894736842105,-0.092287115752697,0.0804443135857582,0.273743450641632,-0.193650022149086,0.00349796004593372,0.211281001567841,-0.0661605224013329,0.437043309211731,0.547856092453003,12.9514112472534,0.222470730543137
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.544398069381714,0.0,0.425365328788757,0.0,1.43629348278046,17.614429473877,0.0,-0.1403,0.0,4.43042087554932,-0.00899999961256981,0.2207190990448,1.57000005245209,313.351043701172,14.1130771636963,0.903991639614105,1.54008102416992,0.00988201703876257,0.5,-0.00440430734306574,0.140045076608658,0.343146830797195,-0.000597664329688996,0.068588100373745,0.0,-3.22642299579456e-05,0.343525111675262,0.533013105392456,6.13325881958008,0.358882278203964
-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%29,0.548338115215302,0.0,0.135082826018333,0.32819864153862,1.57145118713379,2.53132963180542,16.0254917144775,1.5463,0.0,4.3900671005249,0.386000007390976,0.121322743594646,2.33999991416931,450.681854248047,31.9720726013184,0.651632845401764,1.55975115299225,0.294418752193451,0.2,0.112113937735558,0.303985953330994,1.28869903087616,-0.258172333240509,0.0710484832525253,0.0830052196979523,0.0262050144374371,0.218724176287651,0.59675395488739,11.6217594146729,0.426359057426453
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.494576841592789,0.0,0.297167658805847,0.301472395658493,1.46109187602997,8.20064449310303,9.72190475463867,1.6347,0.0,5.37238645553589,0.847000002861023,0.163438007235527,2.23000001907349,315.099670410156,15.996922492981,0.819725036621094,0.0433888882398605,0.207053765654564,0.142857142857143,0.0828628167510033,0.186269327998161,0.869918465614319,0.0217187218368053,0.0928386524319649,0.061677772551775,-0.0648484751582146,0.290669023990631,0.560462713241577,9.04888343811035,0.406052380800247
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.473588973283768,0.0,0.280671060085297,0.117851130664349,1.49159455299377,4.39625644683838,7.88308000564575,3.1124,0.0,4.93975114822388,0.955999970436096,0.116886273026466,2.11999988555908,463.366424560547,34.970157623291,0.874796390533447,3.26019144058228,0.184729650616646,0.428571428571429,0.169556260108948,0.114118330180645,1.09180676937103,-0.0369979292154312,0.0913077592849731,0.039283711463213,0.00108274864032865,0.345930427312851,0.574350357055664,8.55247211456299,0.44365519285202
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.522753715515137,0.0,0.491586685180664,0.0,1.40470170974731,34.1819496154785,1.0,2.1489,0.0,5.41268491744995,1.71300005912781,0.290856301784515,1.78999996185303,344.598419189453,34.9693794250488,0.755682706832886,3.42509055137634,0.0883190557360649,0.0,0.00947097409516573,0.426768273115158,0.261908501386642,-0.00710728205740452,0.0698222741484642,0.0,0.0,0.127557083964348,0.548615276813507,7.406005859375,0.333332747220993
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.799133241176605,0.0,0.5,0.0,1.70617508888245,40.5910453796387,0.0,1.7762,0.0,6.54528713226318,2.41599988937378,0.168603703379631,1.46000003814697,251.531295776367,78.91943359375,0.653962552547455,3.24288058280945,0.0982715487480164,0.333333333333333,-0.0331796258687973,0.302652031183243,0.400547921657562,0.0165898129343987,0.153468176722527,0.0,0.0,0.157909855246544,0.407041698694229,8.54524803161621,0.500000059604645
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.45148491859436,0.0,0.364396899938583,0.0,1.44088900089264,12.0739212036133,0.0,0.6399,0.0,4.54934692382812,1.12899994850159,0.189083307981491,1.78999996185303,330.686889648438,14.1130790710449,0.746301293373108,3.30148911476135,0.0101735107600689,0.666666666666667,-0.0044085425324738,0.130870893597603,0.668951213359833,-0.000586994865443558,0.0930412784218788,0.0,-3.65888299711514e-05,0.332065880298615,0.557514369487762,6.8876428604126,0.431889712810516
-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%2Fh1-5H3,0.514475226402283,0.0,0.125847011804581,0.156742617487907,1.4938999414444,5.48348951339722,0.0,4.8951,0.0,4.04108572006226,4.47599983215332,0.136591956019402,1.78999996185303,512.183044433594,15.9999418258667,0.739954590797424,7.29216003417969,0.171808674931526,0.19047619047619,0.0355513580143452,0.356153905391693,0.940787076950073,0.0405692979693413,0.0869796052575111,0.0600256361067295,-0.225870013237,0.167649865150452,0.567709624767303,11.2567577362061,0.411715090274811
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.523446261882782,,0.16666667163372,0.0,1.63460409641266,2.26430296897888,0.0,1.6866,0.0,6.09337520599365,2.08200001716614,0.16666667163372,2.11999988555908,259.056243896484,12.1500539779663,0.282414197921753,1.96953153610229,0.0882962495088577,0.0,0.0,0.499992787837982,6.82398582085852e-10,0.0,1.68189420723941e-10,0.0,0.0,0.125005409121513,0.523455679416656,6.39342927932739,0.58770215511322
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.464689671993256,0.0,0.16666667163372,0.222222223877907,1.22378742694855,8.7852897644043,0.0,3.6444,0.0,7.54407739639282,3.83400011062622,0.108260042965412,1.46000003814697,374.563720703125,34.9739570617676,0.532800793647766,17.3339004516602,0.146525427699089,0.0,-0.149364098906517,0.396150320768356,0.903157353401184,-0.0746820494532585,0.173174008727074,0.251976311206818,-3.46944695195361e-18,0.0730067640542984,0.410210639238358,11.6940746307373,0.348887145519257
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.481038510799408,0.0,0.377007991075516,0.20412415266037,1.16080796718597,7.97252988815308,5.85380077362061,1.1594,0.0,5.62202215194702,0.0130000002682209,0.154730126261711,2.00999999046326,293.494750976562,14.0092802047729,0.531940639019012,0.295500963926315,0.0511917434632778,0.0,0.000478020549053326,0.324738591909409,0.0972991585731506,-0.0151079334318638,0.014116233214736,0.0518340393900871,0.0118729267269373,0.245858877897263,0.536178410053253,8.23973178863525,0.143591016530991
-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%2C1-2H3,0.36934819817543,0.0,0.212721720337868,0.310301214456558,1.2365003824234,4.89492321014404,11.2608127593994,5.3212,0.0,5.14809465408325,4.09899997711182,0.107027642428875,3.0,564.141540527344,31.9720726013184,0.88454931974411,4.4584321975708,0.206122294068336,0.434782608695652,0.0437207035720348,0.328084290027618,1.37550711631775,-0.000599027262069285,0.0874073803424835,0.0647992268204689,0.00975646916776896,0.188381254673004,0.461363345384598,11.5755014419556,0.40578880906105
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.381510734558105,0.0,0.363657981157303,0.190371423959732,1.23170804977417,6.67271089553833,11.3998241424561,2.9358,0.0,6.19622468948364,2.16000008583069,0.149490654468536,2.67000007629395,382.5244140625,14.003080368042,0.725857973098755,1.48571717739105,0.0924354642629623,0.0714285714285714,-0.00231678085401654,0.190794363617897,0.930022895336151,-0.000261752778897062,0.0993565022945404,0.0459639020264149,-1.1171975529578e-05,0.282386839389801,0.523831725120544,9.94457149505615,0.32636559009552
-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%29,0.499193459749222,1.0,0.0887326970696449,0.494111806154251,1.28663063049316,2.77970695495605,25.1398105621338,-0.436299999999997,0.907166600227356,4.74484443664551,-0.224000006914139,0.052032433450222,2.55999994277954,538.978210449219,34.969856262207,0.836396872997284,0.0596336387097836,0.23073610663414,0.1,-0.299022048711777,0.291268318891525,2.96167469024658,0.440170526504517,0.151955053210258,0.307199597358704,-0.359921753406525,0.167582467198372,0.395237952470779,11.9616804122925,0.39219918847084
-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,,0.435857951641083,,,5.69378614425659,2.2471,0.200000002980232,3.41176962852478,1.60199999809265,,1.46000003814697,,31.9720726013184,,0.154370412230492,0.277895539999008,0.133333333333333,-0.0371492840349674,,,0.132507562637329,,0.137766435742378,-0.112590871751308,,,9.9207592010498,
-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%2C1-5H3,0.509067237377167,0.0,0.13845020532608,1.14778995513916,1.4411735534668,0.14194455742836,22.0230903625488,2.73910000000001,0.0,5.33646059036255,1.95899999141693,0.0744908526539803,3.76999998092651,563.289733886719,15.9999551773071,0.807186305522919,0.57623279094696,0.159445747733116,0.138888888888889,-0.105167910456657,0.291894376277924,1.96844530105591,0.0957601815462112,0.0982768461108208,0.815297961235046,-0.180048167705536,0.207371592521667,0.491904228925705,13.0476455688477,0.440202116966248
-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%2C1-3H3,0.339116960763931,0.0,0.223976761102676,0.23848395049572,1.29557704925537,1.21193480491638,14.4015293121338,4.3374,0.0,4.57387161254883,2.96399998664856,0.199655324220657,2.89000010490417,549.882019042969,34.9688529968262,0.953983008861542,7.77684783935547,0.293601423501968,0.227272727272727,-0.0653489530086517,0.13139645755291,1.4884774684906,0.163060948252678,0.0844996646046638,0.0706150457262993,-0.078241765499115,0.338077902793884,0.537234485149384,9.79938983917236,0.419225573539734
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.522187173366547,0.0,0.293559193611145,0.0,1.51646769046783,6.96095895767212,0.0,1.3584,0.0,4.8872218132019,1.9559999704361,0.181896656751633,1.89999997615814,256.701690673828,12.2100191116333,0.489666193723679,2.00222492218018,0.12646709382534,0.333333333333333,0.0,0.302358984947205,0.0533311441540718,0.0,0.0151592334732413,0.0,0.0,0.261861324310303,0.546173214912415,5.9972972869873,0.448107242584229
-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%2C1H3,0.507135510444641,0.0,0.236823976039886,0.422030478715897,1.40796947479248,9.55692577362061,15.9953508377075,3.2018,0.0,4.09287118911743,3.65100002288818,0.161840945482254,2.55999994277954,473.761840820312,15.9979314804077,0.733690202236176,0.00459684012457728,0.228846684098244,0.0454545454545455,0.0117470845580101,0.225652575492859,0.362827092409134,-0.0187786258757114,0.0284130647778511,0.12639494240284,-0.213257566094398,0.309450775384903,0.553902566432953,10.7168750762939,0.346931368112564
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.537092626094818,0.0,0.123182572424412,0.235702261328697,1.56556057929993,1.64641845226288,8.59655952453613,2.8398,0.0,6.89796876907349,3.22399997711182,0.125589475035667,2.55999994277954,346.175689697266,12.1501121520996,0.846294403076172,3.7939248085022,0.115228086709976,0.0,0.0,0.340376764535904,1.89990245758054e-08,0.0,2.77761480482752e-09,0.0641500279307365,0.0,0.244717419147491,0.54245513677597,8.88276863098145,0.486012816429138
-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%2C1-4H3,0.392027765512466,0.0,0.148823067545891,2.99700427055359,1.30303025245667,4.00520467758179,11.5696105957031,-0.0698999999999971,0.0,4.98200368881226,-1.05200004577637,0.0803022682666779,3.0,376.941680908203,16.0066509246826,0.733243823051453,1.21682965755463,0.269551128149033,0.0344827586206897,-0.146707057952881,0.338004797697067,1.96520626544952,0.0356549620628357,0.144339442253113,1.66323065757751,-0.0453006103634834,0.138241812586784,0.505303263664246,13.2456035614014,0.405699223279953
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.353635787963867,1.0,0.322016716003418,0.0,1.29804992675781,5.21629667282104,0.0,1.7623,0.0,5.15499305725098,1.31500005722046,0.164783552289009,2.11999988555908,389.179260253906,14.0040817260742,0.862501442432404,2.58727216720581,0.0502981953322887,0.666666666666667,-0.00540859717875719,0.188743650913239,0.808334946632385,0.0014878319343552,0.0781966373324394,0.0,0.000510912039317191,0.299794793128967,0.508279800415039,8.05663394927979,0.436134308576584
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.52996438741684,1.0,0.384911775588989,0.0,1.5301765203476,17.6485786437988,0.0,-1.0517,0.0,3.32037377357483,-1.62999999523163,0.275110989809036,1.35000002384186,203.989273071289,16.0059242248535,0.91855525970459,1.43256962299347,0.280659526586533,0.25,0.0570457205176353,0.391211211681366,0.264892220497131,-0.023993007838726,0.0790164470672607,0.0,0.0,0.14732925593853,0.670615196228027,6.00500297546387,0.329596936702728
-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%29,0.512589752674103,0.0,0.212946712970734,0.256364077329636,1.41004157066345,3.86342787742615,7.89757919311523,2.4918,0.0,5.40272903442383,1.38499999046326,0.127654105424881,2.11999988555908,432.953094482422,14.0094022750854,0.83523541688919,0.306251555681229,0.112328507006168,0.117647058823529,-0.0625165328383446,0.161461070179939,0.895008087158203,-0.0144907310605049,0.0660733282566071,0.0778678804636002,0.0242915917187929,0.329349189996719,0.552019000053406,9.29199504852295,0.345432817935944
-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%29,0.371570944786072,0.0,0.296468198299408,0.175366476178169,1.20173704624176,10.09792137146,7.49349641799927,3.7098,0.0,5.05009889602661,2.78099989891052,0.188881888985634,2.33999991416931,416.575347900391,34.970157623291,0.594486236572266,10.3851509094238,0.169000819325447,0.125,0.0543715469539165,0.214541181921959,1.55315864086151,-0.0209574215114117,0.160688877105713,0.0665826052427292,-0.108340352773666,0.218577459454536,0.515207767486572,10.1191663742065,0.314958333969116
-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%29,0.34502175450325,0.0,0.272296249866486,0.135508760809898,1.17987644672394,8.35179901123047,7.18844223022461,3.1246,0.25,3.77548861503601,2.49499988555908,0.17135551571846,1.89999997615814,489.317260742188,16.0169982910156,0.826525628566742,0.00644809007644653,0.191392838954926,0.25,-0.0384424291551113,0.137348771095276,0.433209031820297,-0.0667934566736221,0.0302734114229679,0.0313375033438206,0.0453846454620361,0.374283373355865,0.508072257041931,8.71534633636475,0.326782375574112
-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%29,0.488723665475845,1.0,0.216754674911499,0.107038088142872,1.57925724983215,10.6297807693481,10.6466913223267,2.0432,0.0,3.77535319328308,3.21099996566772,0.169248566031456,2.45000004768372,459.8642578125,34.970157623291,0.825741112232208,3.52913784980774,0.258930623531342,0.473684210526316,-0.0904469639062881,0.138064563274384,0.773686528205872,0.125722497701645,0.0440168380737305,0.0320644564926624,-0.0274673625826836,0.363438963890076,0.60294896364212,10.3081569671631,0.487584680318832
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.468856483697891,0.0,0.339970588684082,0.0721687823534012,1.15200960636139,23.7192344665527,3.96540641784668,2.4254,0.0,5.55999898910522,1.86699998378754,0.149595350027084,2.11999988555908,356.012359619141,34.9693794250488,0.591533064842224,3.85611772537231,0.116603851318359,0.125,-0.00094050879124552,0.31623438000679,0.217355266213417,0.000690620683599263,0.0396863333880901,0.0226804614067078,7.97899265307933e-05,0.233059465885162,0.563321828842163,8.47887992858887,0.119831286370754
-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%29,0.501473188400269,1.0,0.23630228638649,0.696713507175446,1.14335834980011,11.8592891693115,8.6147813796997,1.8425,0.63245552778244,5.83775043487549,1.92400002479553,0.160922482609749,2.33999991416931,341.094482421875,14.0089292526245,0.801937937736511,0.0748022496700287,0.15652559697628,0.0,0.0983444154262543,0.319233357906342,0.18037785589695,-0.054496880620718,0.0164717547595501,0.176788255572319,0.027548449113965,0.248221173882484,0.50673496723175,10.481333732605,0.135150164365768
-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%29,0.416415899991989,2.0,0.0708436220884323,1.0168741941452,1.16737186908722,0.373246014118195,31.4953594207764,3.79210000000001,1.12468266487122,4.27695894241333,2.26399993896484,0.0467664711177349,4.42999982833862,856.007202148438,16.00905418396,0.936795651912689,1.04448401927948,0.300965428352356,0.0793650793650794,-0.0665315091609955,0.229514375329018,3.70548009872437,-0.17443685233593,0.101262867450714,0.288151621818542,0.328104496002197,0.251917064189911,0.425834864377975,12.0744886398315,0.325121074914932
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.3725506067276,0.0,0.382776528596878,0.0,1.23409128189087,12.8959312438965,0.0,-0.46,0.0,4.07099580764771,0.570999979972839,0.354477733373642,1.24000000953674,156.997695922852,34.9701538085938,0.640151858329773,0.931611061096191,0.304435521364212,0.2,-0.157440677285194,0.191932216286659,0.506941020488739,0.100744463503361,0.16018009185791,0.0,0.0,0.235915765166283,0.609309792518616,8.18281364440918,0.252230882644653
-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%2C16-17H2,0.460750102996826,0.0,0.249430686235428,0.368390560150146,1.41562628746033,4.92204761505127,15.8385400772095,3.7486,0.0,6.08218145370483,1.65600001811981,0.102954588830471,2.45000004768372,460.835052490234,34.970157623291,0.660817742347717,1.47816967964172,0.136348307132721,0.111111111111111,-0.0463068820536137,0.154352858662605,1.34762632846832,0.0321035832166672,0.103357166051865,0.116352938115597,-0.00403363490477204,0.306717485189438,0.550136566162109,9.86156463623047,0.404739648103714
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.481266021728516,1.0,0.515679061412811,0.0,1.39133274555206,10.0696458816528,0.0,-0.5783,0.0,4.58894443511963,-1.38499999046326,0.263350993394852,1.46000003814697,215.087371826172,14.113076210022,0.944438815116882,0.142657294869423,0.0023641767911613,0.0,0.0038868214469403,0.419728100299835,0.276304364204407,0.0,0.08326106518507,0.0,0.0,0.122758127748966,0.57969743013382,5.86555194854736,0.330369263887405
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.552202105522156,0.0,0.308597147464752,0.0,1.55578660964966,0.0,0.0,1.6808,0.0,5.08076667785645,3.28399991989136,0.168968960642815,2.11999988555908,404.905029296875,14.0040817260742,0.666619539260864,3.48568892478943,0.050284568220377,0.777777777777778,-0.0337733179330826,0.228623703122139,0.649553239345551,0.00616881065070629,0.0599049739539623,0.0,0.00406665913760662,0.283603489398956,0.639220893383026,7.03813600540161,0.364363610744476
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.550412178039551,0.0,0.366758733987808,0.190371423959732,1.6473160982132,13.9669036865234,11.7084808349609,2.9358,0.0,5.60444307327271,2.37100005149841,0.150490432977676,2.67000007629395,397.939819335938,14.003080368042,0.870211005210876,1.48571717739105,0.0924028605222702,0.0714285714285714,-0.00247413129545748,0.160541176795959,0.339032173156738,-0.00018102556350641,0.0308899004012346,0.0459639020264149,-6.58309363643639e-06,0.356426686048508,0.544295430183411,9.53583335876465,0.552608489990234
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.483167558908463,0.0,0.371445685625076,0.0,1.78688263893127,25.2306060791016,1.0,2.0289,0.0,5.59424543380737,2.15799999237061,0.390548408031464,1.35000002384186,360.982208251953,34.9710578918457,0.375256448984146,3.8239803314209,0.212212473154068,0.25,-0.0685682073235512,0.258661717176437,0.703817546367645,0.0419334247708321,0.257617741823196,0.0,0.0,0.112790413200855,0.883493542671204,8.7640151977539,0.420221567153931
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.491819202899933,1.0,0.344212561845779,0.0,1.32924520969391,1.21654760837555,0.0,1.4817,1.0,3.30462265014648,1.17599999904633,0.0949890539050102,1.78999996185303,362.370574951172,15.9949169158936,0.453041195869446,1.54405474662781,0.0973032861948013,0.111111111111111,0.029028968885541,0.378831207752228,0.850212514400482,-0.0205108150839806,0.167759627103806,0.0,-0.00502320751547813,0.0900568813085556,0.393137514591217,7.42852210998535,0.444288522005081
-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%29,0.415301442146301,0.0,0.188812732696533,0.164266422390938,1.41187822818756,5.87724924087524,12.0373210906982,4.6299,0.0,4.87099885940552,4.05499982833862,0.11564339697361,3.0,595.936462402344,15.9969301223755,0.853009402751923,0.368449002504349,0.135506704449654,0.409090909090909,-0.0132272681221366,0.0980940833687782,1.32234263420105,0.0804787576198578,0.0441039949655533,0.0375895611941814,-0.0860458984971046,0.393351435661316,0.575349032878876,9.00277137756348,0.421227753162384
-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%2C1-4H3,0.463571906089783,2.0,0.258293598890305,0.214076176285744,1.69104146957397,1.72687411308289,14.3116302490234,3.4094,0.0,5.9936785697937,2.9760000705719,0.0585708767175674,3.10999989509583,585.7060546875,14.0092868804932,0.671857893466949,5.82643032073975,0.0312850810587406,0.2,0.0193568989634514,0.118652567267418,2.12705254554749,0.0122478641569614,0.109698332846165,0.0641289129853249,0.00971546303480864,0.328736811876297,0.615303099155426,9.4468011856079,0.612166464328766
-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%29,0.572437822818756,0.0,0.0622641332447529,0.937020421028137,1.59657227993011,1.57106566429138,37.7282447814941,5.1616,0.0,5.71229553222656,-2.71399998664856,0.0515727698802948,2.11999988555908,726.827453613281,31.9753131866455,0.917803466320038,20.8885555267334,0.315780818462372,0.142857142857143,-0.0484974086284637,0.21323125064373,2.78673362731934,-0.193183839321136,0.0874740928411484,0.275738030672073,-0.0436845421791077,0.27447098493576,0.533556938171387,12.9253206253052,0.49057748913765
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.434697031974792,0.0,0.476484477519989,0.0,1.18125581741333,36.1017227172852,0.0,1.9777,0.0,5.25948715209961,2.09899997711182,0.231378927826881,1.57000005245209,378.625305175781,34.9701538085938,0.922166585922241,2.30493116378784,0.087548516690731,0.25,0.0113530382514,0.220146894454956,0.279278516769409,-0.0365978591144085,0.0819505006074905,0.0,0.0198230687528849,0.273426949977875,0.497304528951645,7.11486625671387,0.249254256486893
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.701116681098938,0.0,0.326859712600708,0.0,1.82735586166382,20.0443077087402,0.0,2.5954,0.0,6.0832462310791,2.81100010871887,0.558782637119293,1.24000000953674,274.243103027344,34.9720077514648,0.600801587104797,5.97362470626831,0.313979119062424,0.2,-0.0749565586447716,0.292994409799576,0.705259799957275,0.0526746362447739,0.233705684542656,0.0,0.0,0.104974940419197,0.706574320793152,10.7188091278076,0.419664859771729
-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%29,0.412127763032913,1.0,0.14510703086853,0.165963649749756,1.40301299095154,3.52914094924927,5.5662636756897,1.5092,1.21644043922424,3.13346838951111,1.34500002861023,0.167336493730545,1.57000005245209,446.695007324219,19.001256942749,0.540166974067688,0.273424416780472,0.422291845083237,0.428571428571429,0.0281930826604366,0.245282605290413,1.60832858085632,0.115501619875431,0.114897198975086,0.0581285208463669,-0.260361552238464,0.229865148663521,0.588961064815521,8.80393695831299,0.401924192905426
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.452304154634476,,0.507396936416626,0.16666667163372,1.13370978832245,10.8195085525513,5.65685415267944,1.5772,0.0,5.48577499389648,0.926999986171722,0.208197668194771,2.11999988555908,315.814971923828,14.003077507019,0.536174178123474,0.426539599895477,0.099439449608326,0.0,-0.0038037549238652,0.249953776597977,0.100125998258591,-0.000120649856398813,0.015503135509789,0.0438152849674225,0.00435938173905015,0.3009073138237,0.544404447078705,7.63714265823364,0.137001171708107
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.609258353710175,0.0,0.34726619720459,0.0,1.74197459220886,11.8874759674072,0.5,0.6393,0.0,4.0085973739624,0.949999988079071,0.298696279525757,1.46000003814697,180.343688964844,15.9982585906982,0.881711483001709,0.429942488670349,0.299426376819611,0.4,0.109469585120678,0.178024441003799,8.28217089292593e-05,-0.0193323809653521,1.6151196177816e-05,0.0,-0.00667327595874667,0.36646956205368,0.633412063121796,5.55851697921753,0.499304175376892
-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,0.482550531625748,0.0,0.305923640727997,0.291233360767365,1.42414104938507,4.80050897598267,13.0106897354126,5.2171,0.0,3.56416296958923,4.76300001144409,0.125786408782005,2.11999988555908,569.831848144531,34.9698524475098,0.965000927448273,1.65868639945984,0.219878777861595,0.157894736842105,-0.0544153526425362,0.127203583717346,0.893443703651428,0.0108154136687517,0.0710036158561707,0.0881382301449776,-0.0737953186035156,0.351344585418701,0.548027992248535,9.72992134094238,0.393562525510788
-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%29,0.416294753551483,0.0,0.139427900314331,0.40759339928627,1.35107266902924,3.63835096359253,8.4934778213501,0.4458,0.0,5.57485389709473,-0.119999997317791,0.0840854421257973,2.00999999046326,421.450744628906,14.0106678009033,0.8958380818367,0.725392878055573,0.147718459367752,0.0476190476190476,0.0462476462125778,0.243015021085739,1.4846225976944,-0.00252450932748616,0.137667834758759,0.118465080857277,0.0320469290018082,0.214487865567207,0.469507962465286,10.8326835632324,0.465269982814789
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.806643664836884,0.0,0.5,0.0,1.60664367675781,40.5810012817383,0.0,1.4215,0.0,4.95766448974609,1.51900005340576,0.500762104988098,1.35000002384186,324.193969726562,34.9701538085938,0.617235898971558,1.15111446380615,0.185354650020599,0.0,0.0174320582300425,0.335659831762314,0.319797992706299,0.0,0.188353389501572,0.0,0.0,0.106990084052086,0.400000005960464,6.53172636032104,0.400000005960464
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.442522644996643,0.0,0.77616161108017,0.0,1.46915674209595,16.9539222717285,0.0,1.4313,0.0,4.65437078475952,1.32000005245209,0.123332180082798,1.89999997615814,306.047119140625,15.9949159622192,0.607770144939423,0.963931262493134,0.13202939927578,0.2,-0.0128095149993896,0.273287534713745,1.06886148452759,0.0154554387554526,0.235134929418564,0.0,0.0,0.118683159351349,0.482839912176132,7.49042320251465,0.543794214725494
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.526176929473877,0.0,0.427290380001068,0.0,1.58305931091309,15.5029811859131,0.0,0.7954,0.0,3.72817587852478,0.66100001335144,0.227923065423965,1.89999997615814,294.421295166016,15.9982585906982,0.956603944301605,1.21947848796844,0.0920869782567024,0.714285714285714,-0.0998470187187195,0.0993382781744003,0.513016819953918,0.111926056444645,0.0556373111903667,0.0,-0.023603105917573,0.383768320083618,0.601071834564209,6.4919810295105,0.455810546875
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.465237528085709,1.0,0.325070351362228,0.0,1.44689917564392,12.8495960235596,0.0,1.6407,1.0,3.599769115448,2.51099991798401,0.239992961287498,2.00999999046326,400.105163574219,16.0059261322021,0.92537635564804,1.99798226356506,0.286292612552643,0.6,-0.0325556173920631,0.0804455652832985,0.487628936767578,0.0491257160902023,0.0347646810114384,0.0,-0.00329730822704732,0.413592308759689,0.583080410957336,7.39358568191528,0.398581266403198
-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%2C1-2H3,0.60947972536087,0.0,0.222817689180374,0.310875236988068,1.59182405471802,3.42027568817139,15.0080585479736,2.5352,0.0,4.9990086555481,0.882000029087067,0.0797325149178505,2.55999994277954,463.470336914062,15.9982633590698,0.787654519081116,0.950625002384186,0.094812586903572,0.157894736842105,-0.0531510189175606,0.208877921104431,0.598109781742096,0.0924159958958626,0.0380113087594509,0.0714758932590485,-0.0247300174087286,0.314833074808121,0.622000992298126,10.0171718597412,0.360343307256699
-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%29,0.532084286212921,1.0,0.234623789787292,0.648104131221771,1.5227313041687,1.8588547706604,8.9062271118164,1.2951,1.0,5.55966711044312,0.861999988555908,0.149167090654373,2.11999988555908,403.881256103516,14.0089263916016,0.632970452308655,3.15204524993896,0.109640255570412,0.0,0.0858691334724426,0.239372238516808,0.877125680446625,-0.0481136068701744,0.0964590460062027,0.315344512462616,0.00713324500247836,0.248126536607742,0.579231023788452,10.0911874771118,0.41141602396965
-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%2C3-4H2,0.513789713382721,1.0,0.230439200997353,0.615596115589142,1.34790503978729,6.87109088897705,6.87156677246094,2.8514,0.0,5.94171857833862,2.26799988746643,0.273214757442474,1.67999994754791,373.549652099609,34.9710578918457,0.860360383987427,10.4619903564453,0.356682658195496,0.117647058823529,0.0984530672430992,0.224203065037727,1.49439382553101,-0.0228299684822559,0.176400944590569,0.278502225875854,-0.199142158031464,0.199546992778778,0.377504646778107,13.2399339675903,0.456610709428787
-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,,0.464041620492935,,,5.87101554870605,3.9848,0.338061690330505,3.3925347328186,2.45199990272522,,1.24000000953674,,31.9720726013184,,1.97796094417572,0.475094169378281,0.19047619047619,-0.133136212825775,,,0.298081129789352,,0.111772589385509,-0.279452115297318,,,10.1799783706665,
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.411154180765152,0.0,0.552758157253265,0.0,1.37498533725739,19.220890045166,0.0,0.257,0.0,3.27396249771118,-0.0439999997615814,0.325980395078659,1.57000005245209,150.512130737305,16.0060234069824,0.699970722198486,0.219585955142975,0.228288814425468,0.25,0.00201055174693465,0.215745434165001,9.51264489401638e-09,-0.0898998230695724,2.66947997040745e-09,0.0,0.0534497611224651,0.338190913200378,0.549259543418884,5.54275465011597,0.414571613073349
-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%2C3H2,0.429523855447769,0.0,0.142608597874641,2.74808025360107,1.32334041595459,7.02970314025879,7.7707200050354,5.2702,0.0,8.47373390197754,4.1560001373291,0.212239563465118,2.11999988555908,514.855285644531,34.9739570617676,0.616876184940338,9.36849689483643,0.260111182928085,0.0,-0.103815689682961,0.27718311548233,1.74530816078186,-0.12751305103302,0.256413191556931,2.54049110412598,0.0828616917133331,0.0998027771711349,0.491667807102203,15.5414514541626,0.40214878320694
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.553400218486786,0.0,0.427527099847794,0.27130451798439,1.22052884101868,8.87715721130371,10.127366065979,2.422,0.0,6.06277465820312,1.46599996089935,0.175745636224747,2.45000004768372,322.488403320312,14.0030794143677,0.846020519733429,0.564151227474213,0.125789299607277,0.0,-0.00231681833975017,0.404960483312607,0.00659925723448396,-0.000261715904343873,0.000890120514668524,0.0715930610895157,-1.1134013220726e-05,0.19561205804348,0.543721497058868,9.42484188079834,0.123407065868378
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.462286442518234,0.0,0.429665774106979,0.16666667163372,1.12618744373322,15.0752372741699,5.65685415267944,1.0978,0.0,4.62259387969971,0.653999984264374,0.259644895792007,1.89999997615814,174.930328369141,15.9959173202515,0.637303650379181,0.076839841902256,0.120624952018261,0.0,-0.00534715643152595,0.347672641277313,6.54085008378047e-09,-0.00383768999017775,1.26664545518906e-09,0.0248451996594667,-0.0499259009957314,0.239245519042015,0.474775850772858,6.77386045455933,0.189125180244446
-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%2C9-10H2,0.512449443340302,2.0,0.199459344148636,0.549626410007477,1.49255609512329,6.55515336990356,18.7522296905518,2.0892,0.0,5.55814838409424,0.363999992609024,0.181211099028587,2.77999997138977,457.740966796875,15.995924949646,0.766044318675995,0.605283975601196,0.249410271644592,0.0,0.00305889965966344,0.165888622403145,1.4125884771347,0.148666232824326,0.10892516374588,0.164997741580009,-0.178984403610229,0.293889671564102,0.540975868701935,10.2324371337891,0.439130693674088
-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%29,0.413227051496506,0.0,0.0690142884850502,0.0,1.3569393157959,1.90451967716217,35.7020988464355,-3.49139999999999,0.0,3.94511389732361,1.73099994659424,0.0462505519390106,3.44000005722046,668.991088867188,16.0093593597412,0.943778574466705,21.2023410797119,0.283436745405197,0.63265306122449,0.217532187700272,0.203410133719444,4.4367618560791,0.176066890358925,0.15790393948555,0.0,-1.26083564758301,0.229014441370964,0.455509811639786,11.1920433044434,0.488202482461929
-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%29,0.359408676624298,0.0,0.274479508399963,0.0589255653321743,1.35880768299103,13.9843721389771,4.49915361404419,0.702799999999999,0.0,4.54146003723145,0.0509999990463257,0.198022246360779,1.78999996185303,270.234619140625,15.995922088623,0.549196600914001,1.40067219734192,0.250635534524918,0.230769230769231,-0.0339791215956211,0.150772958993912,1.26374292373657,0.119460359215736,0.127083361148834,0.0124225998297334,-0.20066311955452,0.291607767343521,0.635278880596161,8.62838172912598,0.364120185375214
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.367802113294601,0.0,0.283540487289429,0.0,1.54468381404877,8.59170532226562,2.40685200691223,-1.51,0.0,4.083909034729,-1.49500000476837,0.236818790435791,1.67999994754791,276.341094970703,31.9720706939697,0.784647762775421,0.230304002761841,0.295259267091751,0.555555555555556,-0.0597582273185253,0.216204792261124,0.864783704280853,0.0223692487925291,0.108524732291698,0.0,-0.0409503616392612,0.256452858448029,0.604347229003906,9.13381862640381,0.572534441947937
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.586648046970367,1.0,0.443878471851349,0.102062076330185,1.41795992851257,1.49035620689392,0.0,0.7015,1.0,3.12324786186218,0.46000000834465,0.122495785355568,1.57000005245209,325.963256835938,15.9949169158936,0.644001483917236,0.444355547428131,0.097747191786766,0.142857142857143,0.032451119273901,0.372879594564438,0.459586054086685,-0.0246056914329529,0.111397512257099,0.020412415266037,-0.00552362622693181,0.136792168021202,0.413945019245148,6.7030177116394,0.417366832494736
-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%2C1-6H3,0.39742437005043,0.0,0.120464108884335,2.04843640327454,1.31399500370026,3.2625777721405,13.6559495925903,1.6927,0.0,4.13779020309448,1.69200003147125,0.0816337987780571,3.10999989509583,531.108642578125,16.0033874511719,0.750834286212921,0.00240099988877773,0.263158529996872,0.25,0.0353431180119514,0.217491194605827,2.10510659217834,-0.0454044379293919,0.114335440099239,1.01448142528534,-0.0120392255485058,0.251130044460297,0.517108142375946,13.7884788513184,0.39946249127388
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.472103238105774,0.0,0.271101921796799,0.20412415266037,1.58158016204834,9.89018440246582,1.88988161087036,0.0268999999999999,0.0,3.8194625377655,-0.628000020980835,0.2115718126297,1.35000002384186,72.5543594360352,18.998405456543,0.56568706035614,0.00072900002123788,0.267417252063751,0.0,0.0815199613571167,0.372571408748627,1.74433409938501e-08,-0.0327853038907051,3.58951535162078e-09,0.0183653924614191,-0.0322672575712204,0.22057144343853,0.497776180505753,6.42212104797363,0.611700773239136
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.564017474651337,0.0,0.671462893486023,0.0,1.44947719573975,26.4012451171875,0.0,0.9134,0.0,5.37799692153931,0.742999970912933,0.421717315912247,1.46000003814697,273.249694824219,31.972677230835,0.857484340667725,0.30869135260582,0.109367303550243,0.0,-0.00635908078402281,0.287276655435562,0.174584671854973,0.0,0.0523788072168827,0.0,0.0,0.245258405804634,0.666223466396332,7.7129545211792,0.2192362844944
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.459947735071182,0.0,0.178247466683388,0.0,1.22789549827576,0.512704849243164,0.0,2.8607,0.0,3.52768158912659,1.60500001907349,0.287396132946014,1.24000000953674,440.699554443359,34.9710578918457,0.701566994190216,4.85673427581787,0.4540795981884,0.692307692307692,0.420245885848999,0.347104907035828,0.87349808216095,-0.0550851002335548,0.0799925178289413,0.0,-0.495197027921677,0.179676935076714,0.493838638067245,6.59544563293457,0.274109154939651
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.432934492826462,,0.139904662966728,0.0721687823534012,1.34396553039551,4.71219968795776,3.96540641784668,2.249,0.0,5.44758939743042,2.93799996376038,0.140554934740067,2.33999991416931,329.796234130859,12.1500825881958,0.843566119670868,2.2943160533905,0.0900528952479362,0.125,-0.000278649618849158,0.243496358394623,0.444004207849503,-4.63812102680095e-05,0.0708043053746223,0.0226804614067078,-2.44767352342024e-06,0.264274507761002,0.568751096725464,8.12963104248047,0.342279940843582
-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%29,0.529376745223999,0.0,0.252102106809616,0.667927622795105,1.38679361343384,12.526008605957,10.8201303482056,2.4371,0.0,5.82257175445557,1.28199994564056,0.161911249160767,2.45000004768372,369.170806884766,14.0050926208496,0.846901714801788,0.00223728991113603,0.110833071172237,0.0,0.0525456219911575,0.246005609631538,1.26833164691925,-0.041881013661623,0.147042647004128,0.256880134344101,0.0148289557546377,0.20521380007267,0.447465807199478,10.4352607727051,0.409951001405716
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.428316473960876,0.0,0.350320219993591,0.0,1.48861789703369,13.1293659210205,1.41421353816986,0.0787,0.0,3.7968921661377,-0.151999995112419,0.205584391951561,1.57000005245209,192.918914794922,15.9982585906982,0.757160186767578,1.09369766712189,0.162171170115471,0.333333333333333,0.124365128576756,0.203088775277138,0.440878659486771,-0.0796011835336685,0.0798815563321114,0.0,0.0245409421622753,0.287772238254547,0.616348087787628,6.71138143539429,0.443953394889832
-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,,0.499262422323227,,,5.69378614425659,2.1201,0.338061690330505,3.40932416915894,0.989000022411346,,1.35000002384186,,31.9720726013184,,0.391876012086868,0.277917504310608,0.1875,-0.0423004776239395,,,0.155019819736481,,0.119003258645535,-0.122808493673801,,,9.82960891723633,
-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%29,0.461907297372818,,0.204258933663368,0.25716707110405,1.2014696598053,2.61186099052429,7.5181999206543,1.2522,0.0,4.33389711380005,2.11100006103516,0.218649342656136,2.23000001907349,285.986694335938,15.9969263076782,0.65050858259201,0.00708964001387358,0.371319651603699,0.111111111111111,0.26962611079216,0.286750197410583,1.74580943584442,-0.326041221618652,0.195323973894119,0.0474097840487957,0.146636709570885,0.138444378972054,0.426647067070007,11.9949417114258,0.312915295362473
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.48434254527092,0.0,0.39274725317955,0.16666667163372,1.28824877738953,13.9253196716309,2.14913988113403,0.4709,0.0,4.76155948638916,-0.27700001001358,0.250124216079712,1.46000003814697,214.216461181641,31.972677230835,0.558733403682709,0.143413692712784,0.22392526268959,0.0,0.126476287841797,0.368321001529694,1.39131666188064e-08,-0.108617559075356,2.64411603723147e-09,0.0298142395913601,0.037992499768734,0.22375924885273,0.449119031429291,8.70703887939453,0.354787170886993
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.437115848064423,1.0,0.565301597118378,0.0,1.42717027664185,4.37881994247437,0.0,0.2294,1.0,2.82572150230408,-0.275000005960464,0.138189539313316,1.35000002384186,280.568084716797,16.0168151855469,0.953506112098694,0.0082446401938796,0.173324480652809,0.25,0.0393256060779095,0.351259112358093,0.291076570749283,-0.0309791192412376,0.0883395969867706,0.0,0.0,0.170300960540771,0.645217478275299,5.63900327682495,0.344836950302124
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.550992786884308,0.0,0.339121103286743,0.262891709804535,1.64053392410278,7.17134141921997,14.0599384307861,3.0749,0.0,4.04070329666138,1.432000041008,0.139150008559227,2.55999994277954,352.519500732422,18.998405456543,0.833300173282623,1.27396368980408,0.123359344899654,0.0666666666666667,-0.0131976027041674,0.159477099776268,0.343703210353851,-0.00098565744701773,0.0310270730406046,0.0543142966926098,0.000252282421570271,0.357121855020523,0.535952866077423,9.5301446914673,0.553588271141052
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.442008435726166,1.0,0.324373096227646,0.0,1.26799869537354,5.41333723068237,0.81649661064148,-0.5451,1.0,3.2210738658905,-0.857999980449677,0.192047834396362,1.12999999523163,223.48274230957,16.0169315338135,0.612038195133209,0.0130188101902604,0.233517661690712,0.5,0.0570121109485626,0.293568402528763,0.567327439785004,-0.0194794684648514,0.11352426558733,0.0,-0.117917880415916,0.194680511951447,0.445632249116898,7.19338083267212,0.380357980728149
-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%2C1H3,0.515362977981567,2.0,0.0929680615663528,1.0843780040741,1.53994238376617,0.142971739172935,50.0928421020508,9.41330000000001,0.0,4.83483362197876,8.41499996185303,0.0808625519275665,4.98000001907349,1070.17687988281,34.9720153808594,0.715831816196442,33.6272430419922,0.271376609802246,0.315789473684211,-0.144418656826019,0.359739452600479,2.11864590644836,0.248974069952965,0.0566255301237106,0.58070033788681,-0.00975794065743685,0.187726259231567,0.567101836204529,11.9044675827026,0.457477509975433
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.558566510677338,0.0,0.49341893196106,0.20412415266037,1.24406325817108,9.3879222869873,5.85380077362061,2.2306,0.0,5.83869504928589,1.08200001716614,0.202622637152672,2.00999999046326,320.900787353516,34.9688529968262,0.60796070098877,1.04407525062561,0.0730936080217361,0.0,0.000542697729542851,0.412996143102646,0.100725769996643,0.00158269691746682,0.0167348366230726,0.0652223899960518,-0.0211084634065628,0.177701771259308,0.548629701137543,8.65001678466797,0.136867061257362
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.490236908197403,0.0,0.342811048030853,0.0,1.47605288028717,9.80192089080811,0.0,1.5911,0.0,5.02549982070923,0.801999986171722,0.298995167016983,1.12999999523163,191.098114013672,34.9710578918457,0.691291034221649,0.809640049934387,0.343333184719086,0.166666666666667,-0.170003339648247,0.294732093811035,0.680188238620758,0.119563356041908,0.201279059052467,0.0,0.0,0.127991646528244,0.605290174484253,10.2115564346313,0.380525767803192
-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%2C1-2H3,0.441261976957321,0.0,0.17981643974781,0.198741674423218,1.25445580482483,2.60145163536072,8.04132747650146,5.6015,0.0,3.51548457145691,3.21900010108948,0.287738502025604,1.57000005245209,516.024353027344,34.9720077514648,0.777140259742737,7.48186588287354,0.458425849676132,0.263157894736842,0.544003784656525,0.221064373850822,1.33484733104706,-0.2851822078228,0.113986648619175,0.0812850072979927,-0.0866011530160904,0.248711735010147,0.47433477640152,11.0784463882446,0.338859051465988
-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%29,0.488263219594955,0.0,0.209673345088959,0.359116762876511,1.47155463695526,4.95266246795654,9.28654956817627,1.6779,0.0,5.46138477325439,-0.528999984264374,0.0993306338787079,1.89999997615814,376.68212890625,31.9720726013184,0.613473117351532,0.0240250006318092,0.119251184165478,0.133333333333333,0.0515047647058964,0.130397588014603,1.21802365779877,-0.00813751015812159,0.104456521570683,0.193159401416779,0.00181239494122565,0.323859423398972,0.51430344581604,10.5310735702515,0.468987941741943
-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%2C1-6H3,0.489380896091461,1.0,0.099928416311741,1.11555051803589,1.44174265861511,1.00458431243896,35.1200637817383,4.3232,0.333333343267441,4.87895727157593,2.32800006866455,0.0778286159038544,3.88000011444092,831.471496582031,16.0029983520508,0.817197859287262,2.50493931770325,0.293956637382507,0.204081632653061,0.0111943371593952,0.403928399085999,2.98032379150391,0.250449061393738,0.121963925659657,0.577194035053253,-0.383525460958481,0.105580762028694,0.583633184432983,11.7665977478027,0.368728578090668
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.437889665365219,0.0,0.409587323665619,0.0,1.42577290534973,17.9984512329102,1.80720400810242,2.102,0.0,4.4799633026123,2.28600001335144,0.257579475641251,1.89999997615814,259.843902587891,15.9979429244995,0.84683108329773,0.738740265369415,0.156153500080109,0.571428571428571,0.000452595413662493,0.169601619243622,0.723198354244232,-0.00252193049527705,0.0995467454195023,0.0,-0.000145136742503382,0.298138737678528,0.5923872590065,7.10289907455444,0.39549595117569
-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%29,0.452932268381119,0.0,0.233011990785599,0.464041620492935,1.15377998352051,5.55426263809204,3.71151256561279,2.8374,0.504717230796814,3.45917582511902,1.28699994087219,0.157428368926048,1.35000002384186,391.732574462891,31.9720726013184,0.971990525722504,0.101251237094402,0.277969568967819,0.166666666666667,-0.0529475137591362,0.0896313712000847,0.065801776945591,0.153337508440018,0.00360869779251516,0.106034249067307,-0.142097905278206,0.430069953203201,0.61749792098999,10.5850076675415,0.0833497941493988
-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%29,0.507478773593903,0.0,0.182485312223434,0.976046919822693,1.51349902153015,2.89471483230591,18.9452610015869,4.9307,0.0,5.22136735916138,5.31099987030029,0.11506749689579,3.54999995231628,517.335144042969,15.9959278106689,0.819828033447266,3.57512474060059,0.160063564777374,0.0666666666666667,0.0461323522031307,0.195321500301361,2.04874086380005,0.0033370282035321,0.124445758759975,0.762946903705597,-0.01325399056077,0.260174542665482,0.511818528175354,12.4836111068726,0.494201719760895
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.400186419487,1.0,0.404590845108032,0.0,1.4671905040741,13.6308660507202,0.0,0.0924,1.0,3.05924677848816,-0.149000003933907,0.281978189945221,1.12999999523163,183.927917480469,15.9982595443726,0.680088698863983,0.180880084633827,0.25370928645134,0.333333333333333,0.099287636578083,0.288047820329666,0.8086496591568,-0.0974544435739517,0.207525968551636,0.0,0.0330864191055298,0.128319650888443,0.571846783161163,6.44700574874878,0.495157301425934
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.461807608604431,0.0,0.315056979656219,0.0721687823534012,1.3869423866272,5.54895782470703,3.96540641784668,0.6499,0.0,4.75879335403442,0.301999986171722,0.164114952087402,2.00999999046326,314.066528320312,14.0040807723999,0.781338095664978,0.0414122492074966,0.0905170068144798,0.222222222222222,-0.00318166660144925,0.231604307889938,0.634638369083405,0.000596473691985011,0.0935396179556847,0.0226804614067078,0.000170527986483648,0.256142050027847,0.579878091812134,8.31838130950928,0.345256686210632
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.522722363471985,0.0,0.354353904724121,0.282117545604706,1.22188186645508,7.23567485809326,8.44211196899414,1.793,0.0,4.12385606765747,0.76800000667572,0.340491086244583,2.23000001907349,256.529663085938,15.9977855682373,0.860635697841644,0.588442385196686,0.266850382089615,0.0,0.0529459789395332,0.296813607215881,0.225014179944992,-0.0294161457568407,0.0332370921969414,0.0708615332841873,-0.00431009288877249,0.252461969852448,0.570054054260254,8.57438373565674,0.129105433821678
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.571428596973419,0.0,1.0,0.0,1.50972497463226,43.0885238647461,0.0,0.0166,0.0,3.54168629646301,-0.189999997615814,0.187773495912552,1.57000005245209,153.413757324219,15.9974164962769,0.484106153249741,0.0171348098665476,0.0920329913496971,0.0,0.0,0.253036051988602,0.239530131220818,0.0,0.128890424966812,0.0,0.0,0.213555127382278,0.730319082736969,3.97737240791321,0.207977369427681
-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%29,0.513804256916046,0.0,0.244077041745186,0.722711324691772,1.22687637805939,5.97377824783325,8.77423095703125,2.7455,0.0,5.97975826263428,1.24699997901917,0.156769096851349,2.55999994277954,402.307739257812,14.0050935745239,0.672187089920044,0.0387302413582802,0.0992720574140549,0.0,0.00576782831922174,0.305069118738174,1.17398452758789,-0.0591857060790062,0.120810464024544,0.310428500175476,0.0498686246573925,0.180590331554413,0.45676451921463,11.0772953033447,0.256307512521744
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.479956865310669,0.0,0.310149908065796,0.301472395658493,1.18017160892487,3.8822340965271,6.89817905426025,1.9943,0.447213590145111,3.59579682350159,1.69200003147125,0.146474212408066,1.67999994754791,342.838745117188,15.9959211349487,0.750783562660217,0.00217155995778739,0.256289482116699,0.0769230769230769,0.0233525708317757,0.259203881025314,0.116501808166504,-0.028472488746047,0.0154465269297361,0.0598532035946846,-0.0242329686880112,0.294012188911438,0.536952257156372,8.202392578125,0.163262516260147
-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%29,0.381498217582703,1.0,0.211434304714203,0.523541152477264,1.34446310997009,7.44848299026489,5.89347696304321,0.8105,1.33748066425323,3.3716356754303,0.880999982357025,0.209901332855225,1.35000002384186,326.882049560547,15.9989347457886,0.615985691547394,1.64070475101471,0.34438556432724,0.166666666666667,-0.0456277653574944,0.193634435534477,0.818957149982452,0.116700418293476,0.0726941972970963,0.0591005310416222,0.053083460777998,0.300253540277481,0.57793003320694,8.25598335266113,0.385034829378128
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.571077346801758,0.0,0.372716456651688,0.16666667163372,1.51789462566376,7.76102590560913,4.29827976226807,0.851,0.0,5.67403602600098,-0.167999997735023,0.153498813509941,1.89999997615814,274.552917480469,14.0092792510986,0.48931673169136,0.980099976062775,0.0639757141470909,0.0,-0.0167579539120197,0.43301597237587,0.0154129872098565,0.007046930026263,0.00277631031349301,0.0320750139653683,-0.000226993244723417,0.173155784606934,0.574151933193207,7.88406467437744,0.372665256261826
-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,0.439946472644806,0.0,0.143333062529564,2.36799788475037,1.21293008327484,9.07792949676514,4.47979211807251,5.2415,0.0,7.45921230316162,3.54999995231628,0.199757322669029,1.78999996185303,476.130859375,34.9749450683594,0.558619022369385,16.2626686096191,0.260443121194839,0.0,-0.0841009095311165,0.304992228746414,1.56363677978516,-0.153267174959183,0.24097703397274,2.18948459625244,0.0142642995342612,0.090523049235344,0.438950747251511,15.644510269165,0.33403292298317
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.531907737255096,0.0,0.465003460645676,0.16666667163372,1.40194749832153,22.5789241790771,5.65685415267944,0.2506,0.0,4.38775014877319,-0.228000000119209,0.286902904510498,1.89999997615814,238.48908996582,15.9959173202515,0.34544774889946,0.000353440002072603,0.189550459384918,0.0,-0.0126350112259388,0.495596528053284,1.54747158376267e-06,-0.0102426623925567,3.5612811188912e-07,0.0226804614067078,-0.112593859434128,0.128302335739136,0.481700271368027,7.11116981506348,0.388339400291443
-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,,0.339345902204514,,,10.751633644104,3.3799,0.0,3.41343760490417,2.62199997901917,,1.89999997615814,,16.0016937255859,,0.0269616395235062,0.27817490696907,0.210526315789474,-0.0121598290279508,,,0.0113497218117118,,0.0521887913346291,-0.0880708992481232,,,9.94519424438477,
-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%2C1-4H3,0.418625235557556,2.0,0.229445099830627,0.19245009124279,1.56860399246216,9.29835987091064,15.6241292953491,3.0496,0.0,5.53189325332642,2.06800007820129,0.153807818889618,3.0,563.65869140625,15.9949197769165,0.84688013792038,2.86895847320557,0.192921474575996,0.19047619047619,0.00506332656368613,0.0993365347385406,1.0676097869873,0.0119398981332779,0.0490253753960133,0.0526229776442051,-0.0134408306330442,0.388728559017181,0.606724381446838,9.6077947616577,0.543254375457764
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.805223643779755,0.0,0.5,0.0,1.81992161273956,36.3754539489746,0.0,1.464,0.0,5.09803342819214,1.74000000953674,0.198054999113083,1.46000003814697,238.067016601562,34.9701538085938,0.602510631084442,2.28553915023804,0.110870480537415,0.333333333333333,-0.0497880317270756,0.287997454404831,0.395277500152588,0.0248940158635378,0.159022018313408,0.0,0.0,0.164735391736031,0.51469761133194,6.81075191497803,0.500000357627869
-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%29,0.472626358270645,1.0,0.160442620515823,0.0,1.33310616016388,5.24546909332275,4.32674884796143,-6.879,0.0,3.88559365272522,-1.79100000858307,0.132578030228615,1.35000002384186,102.763526916504,16.0007858276367,0.758642256259918,1.72029459476471,0.292727530002594,0.5,-0.24138905107975,0.316655158996582,0.74176812171936,0.63241720199585,0.114446349442005,0.0,-0.122904643416405,0.176673859357834,0.465625196695328,8.50413036346436,0.394854605197906
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.368883311748505,1.0,0.293685853481293,0.0,1.3561589717865,6.67761611938477,0.5,0.229,2.14913988113403,,0.737999975681305,0.211747899651527,0.910000026226044,331.171173095703,,0.791361570358276,0.0548028089106083,,0.5,0.0677378922700882,0.180333897471428,0.966811060905457,-0.172220125794411,0.136447578668594,0.0,0.143867969512939,0.262413889169693,0.652572751045227,,0.334702849388123
-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%2C1-2H3,0.558860898017883,0.0,0.0776126235723495,0.520005404949188,1.32160115242004,1.03734529018402,25.0513782501221,5.763,0.0,7.16275787353516,6.29199981689453,0.0791637524962425,3.66000008583069,522.068542480469,12.1502704620361,0.866748809814453,15.4401845932007,0.118216030299664,0.0,-8.28950287541375e-05,0.312505096197128,0.226672247052193,-3.76299794879742e-06,0.0164130441844463,0.168719559907913,-0.00137532560620457,0.253311395645142,0.492347031831741,11.7756671905518,0.270393162965775
-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%29,0.479366421699524,0.0,0.259665191173553,0.260491460561752,1.34090161323547,9.82738494873047,9.28654956817627,2.6541,0.16666667163372,3.581618309021,2.81800007820129,0.173182725906372,1.78999996185303,408.668365478516,31.9720726013184,0.904299914836884,0.299208998680115,0.175446391105652,0.125,0.0397389568388462,0.147181659936905,0.96575504541397,-0.0335560068488121,0.0954788848757744,0.131878897547722,0.0131756281480193,0.318004578351974,0.508316159248352,10.4095087051392,0.35321906208992
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.49460580945015,0.0,0.415920585393906,0.175366476178169,1.13273441791534,7.69291973114014,5.85380077362061,2.0086,0.0,3.59801554679871,1.76499998569489,0.176108047366142,1.78999996185303,350.28857421875,15.9959201812744,0.546959459781647,0.023870250210166,0.255158215761185,0.0909090909090909,-0.00794222764670849,0.319443583488464,0.0910211503505707,-0.027372021228075,0.0126997334882617,0.0487034358084202,-0.0208770800381899,0.250892519950867,0.512890458106995,8.2379035949707,0.125238165259361
-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%29,0.521705687046051,3.0,0.147143453359604,0.610585689544678,1.47391593456268,2.97943019866943,7.12982368469238,1.5041,0.0,5.83389377593994,-1.31099998950958,0.144197314977646,2.00999999046326,490.993316650391,31.9728298187256,0.96094411611557,0.0194323603063822,0.299504488706589,0.181818181818182,-0.235563352704048,0.195875436067581,1.57529616355896,0.53844028711319,0.108830317854881,0.203078404068947,-0.272719651460648,0.271470695734024,0.474950551986694,11.2671213150024,0.477259635925293
-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%2C1-6H2,0.465655654668808,0.0,0.148298472166061,0.0,1.31813824176788,0.806664049625397,5.5027928352356,5.6195,0.0,4.27224493026733,5.55000019073486,0.239105775952339,1.24000000953674,632.329345703125,78.9233703613281,0.750188767910004,26.5482559204102,0.454091250896454,0.631578947368421,0.415919959545135,0.311187505722046,1.33530139923096,-0.225339785218239,0.0966688245534897,0.0,-0.120746485888958,0.194107741117477,0.478748917579651,10.6298980712891,0.37373360991478
-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%29,0.430165261030197,0.0,0.153296291828156,0.0589255653321743,1.32586872577667,4.98999977111816,9.42196369171143,1.789,0.0,4.29689455032349,2.32599997520447,0.129555895924568,2.00999999046326,316.563415527344,15.9979295730591,0.777906477451324,3.47188687324524,0.276499420404434,0.411764705882353,0.238688826560974,0.309635758399963,1.52642583847046,-0.103510238230228,0.139267608523369,0.0185185186564922,0.146987944841385,0.16332246363163,0.393758028745651,9.7864465713501,0.501945376396179
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.434702098369598,0.0,0.384097784757614,0.0,1.16336750984192,15.9620971679688,0.0,-0.3643,0.0,4.47300291061401,-0.174999997019768,0.20003280043602,1.57000005245209,324.605773925781,14.1130771636963,0.837085485458374,0.0880902409553528,0.0279659405350685,0.5,-0.00259791756980121,0.149714455008507,0.272742509841919,0.00047824697685428,0.0568461269140244,0.0,6.77801217534579e-05,0.345079571008682,0.532232820987701,6.30200624465942,0.196432620286942
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.35895374417305,0.0,0.305756390094757,0.284517794847488,1.18731474876404,4.16223049163818,12.3619976043701,3.7145,0.0,5.53903722763062,1.82599997520447,0.122446238994598,2.45000004768372,488.090209960938,34.9688529968262,0.855598151683807,0.86694723367691,0.118355363607407,0.125,-0.013026176020503,0.103821031749249,1.0428546667099,-0.0063239554874599,0.0860472396016121,0.0702150091528893,-0.0619644075632095,0.357598811388016,0.551024198532104,8.57056617736816,0.277336806058884
-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%29,0.406718194484711,0.0,0.168365985155106,0.276854544878006,1.28736889362335,5.4997181892395,14.4383792877197,3.946,0.0,3.6125431060791,-3.09400010108948,0.214147239923477,1.89999997615814,524.863342285156,34.9688529968262,0.83555680513382,0.972590446472168,0.416929841041565,0.2,0.0776693597435951,0.161387354135513,0.920660376548767,0.0330509319901466,0.0584267415106297,0.0817336365580559,-0.3865966796875,0.33513942360878,0.560017168521881,9.57289028167725,0.320633500814438
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.965290248394012,0.0,0.5,0.0,2.11009073257446,42.0889625549316,0.0,1.3824,0.0,4.83736896514893,1.98599994182587,0.5,1.46000003814697,285.765869140625,34.9701538085938,0.566563844680786,0.94322943687439,0.128251567482948,0.0,-0.00867658294737339,9.49126821581103e-09,5.33969188309946e-11,0.0043382914736867,2.11574716080243e-11,0.0,0.0,0.5,0.576107323169708,6.08241701126099,0.568693161010742
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.549701929092407,0.0,0.367468804121017,0.0,1.60846745967865,11.5848588943481,0.0,0.7472,0.0,5.10343742370605,1.20200002193451,0.195151627063751,1.57000005245209,292.389099121094,78.91943359375,0.924266219139099,0.284728974103928,0.0948595255613327,0.5,0.0673163533210754,0.357098281383514,1.19923341274261,-0.313291847705841,0.253747582435608,0.0,0.181322500109673,0.0418655835092068,0.534198999404907,11.2255029678345,0.52456659078598
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.447820574045181,0.0,0.455862015485764,0.0,1.16171479225159,8.60735321044922,1.0,1.3404,0.0,2.50732326507568,1.92999994754791,0.215010657906532,1.57000005245209,290.263031005859,16.0168704986572,0.807543456554413,2.14593195915222,0.229499146342278,0.5,0.0365481041371822,0.28189492225647,0.503792464733124,-0.0186936315149069,0.107092209160328,0.0,-0.00326011050492525,0.208259657025337,0.373128801584244,6.83800363540649,0.340765416622162
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.511281430721283,0.0,0.456997215747833,0.0,1.42134261131287,32.0524597167969,1.0,1.8013,0.0,5.32911539077759,1.24100005626678,0.188508883118629,1.78999996185303,351.855682373047,34.9693794250488,0.696769833564758,3.64733600616455,0.112629309296608,0.25,0.00625614169985056,0.423931241035461,0.376854181289673,-0.00325831468217075,0.101001799106598,0.0,0.0,0.106300204992294,0.598463714122772,7.40600967407227,0.311597466468811
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.435475766658783,0.0,0.736854016780853,0.0,1.54254853725433,27.2592105865479,0.0,0.3736,0.0,4.10249853134155,0.603999972343445,0.392007440328598,1.46000003814697,216.361709594727,78.9185180664062,0.45955365896225,0.204032883048058,0.104870960116386,0.333333333333333,-0.0576647855341434,0.325448870658875,0.459529966115952,0.0280589982867241,0.180242598056793,0.0,0.0,0.120731398463249,0.75109988451004,7.22680854797363,0.355972945690155
-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%29,0.534965038299561,0.0,0.162827834486961,2.0444324016571,1.33287823200226,5.1333270072937,0.0,0.5641,0.0,5.2109375,1.2849999666214,0.13060587644577,1.35000002384186,283.751647949219,34.9739608764648,0.737203598022461,5.96531772613525,0.267359584569931,0.1,0.114036560058594,0.334731340408325,1.41030502319336,-0.171507894992828,0.194071114063263,1.89923989772797,-0.719654262065887,0.103398159146309,0.411145627498627,15.1798362731934,0.386767625808716
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.535768985748291,0.0,0.226301282644272,0.144337564706802,1.6448655128479,3.0726215839386,7.16293048858643,3.1256,0.0,6.54538106918335,2.37599992752075,0.15037402510643,2.55999994277954,407.829071044922,14.0040864944458,0.343169569969177,1.15004181861877,0.098812185227871,0.2,-0.0190107207745314,0.200350567698479,1.45728206634521,-0.00110895384568721,0.145370215177536,0.0320750139653683,0.00349704502150416,0.240709409117699,0.620722591876984,8.66844177246094,0.488373965024948
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.529217481613159,0.0,0.336024343967438,0.648104131221771,1.28348278999329,7.55040788650513,14.3335838317871,3.1682,0.0,5.80692338943481,1.21399998664856,0.135117962956429,2.55999994277954,365.395935058594,15.9949178695679,0.828230440616608,0.0293094404041767,0.143710494041443,0.0,-0.00991464219987392,0.222282215952873,0.00616526231169701,0.00154885556548834,0.000581189058721066,0.144879311323166,-0.0235678181052208,0.332852452993393,0.57852029800415,9.73057842254639,0.175745010375977
-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%29,0.519884288311005,1.0,0.148254826664925,0.0,1.59974360466003,5.22699594497681,3.96671056747437,-2.8439,1.41421353816986,3.26925539970398,-3.41100001335144,0.0891048386693001,1.24000000953674,285.045196533203,16.0016536712646,0.842244505882263,3.62902498245239,0.236468508839607,0.470588235294118,-0.118912316858768,0.213225990533829,1.47960102558136,-0.0366232059895992,0.153756573796272,0.0,-0.0994823426008224,0.224763065576553,0.536674797534943,9.061354637146,0.543184518814087
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.379630118608475,0.0,0.354042232036591,0.211374327540398,1.22273707389832,5.12202215194702,0.0,4.9622,0.0,5.45521450042725,3.94099998474121,0.135009005665779,1.57000005245209,415.9228515625,34.9729766845703,0.70567911863327,7.5531530380249,0.172318279743195,0.0769230769230769,-0.122935317456722,0.311997026205063,0.207772135734558,-0.00238782679662108,0.028868492692709,0.0949643030762672,0.0232048593461514,0.244350865483284,0.527637362480164,11.2708101272583,0.315469592809677
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.4656662940979,0.0,0.16666667163372,0.222222223877907,1.38731706142426,9.38847541809082,0.0,5.607,0.0,7.47172689437866,4.27799987792969,0.16666667163372,1.46000003814697,369.117736816406,34.9739570617676,0.374626159667969,13.0725631713867,0.167216703295708,0.0,-0.0946522802114487,0.499994963407516,6.83276057955595e-09,-0.0473261401057243,1.20191745445197e-09,0.106302507221699,3.46944695195361e-18,0.125003784894943,0.465662807226181,11.3837738037109,0.455987989902496
-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%29,0.482212513685226,0.0,0.169479683041573,0.238366767764091,1.32413280010223,3.54754281044006,13.511736869812,2.4621,0.0,4.67104148864746,3.78900003433228,0.102789171040058,2.45000004768372,513.343688964844,16.0061473846436,0.781906187534332,8.89113140106201,0.244207054376602,0.375,-0.0167241096496582,0.186209559440613,1.83939814567566,-0.104807734489441,0.109906211495399,0.0610123760998249,0.123658530414104,0.277913182973862,0.472336739301682,10.0594606399536,0.369583487510681
-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,,0.0,0.223942279815674,0.243120849132538,,4.73219537734985,4.14186000823975,1.1273,0.365148365497589,3.3362238407135,2.30399990081787,0.168795615434647,1.24000000953674,411.273712158203,16.0169982910156,,0.0957283601164818,0.278227478265762,0.285714285714286,-0.135763257741928,,,0.24694661796093,,0.0299908090382814,-0.077753022313118,,,7.75269746780396,
-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%29,0.503483295440674,1.0,0.214430093765259,0.597037613391876,1.38378036022186,7.90067481994629,11.1945810317993,2.0479,0.81649661064148,5.66262340545654,2.82200002670288,0.146045953035355,2.45000004768372,431.1318359375,14.0061006546021,0.92533951997757,1.22965919971466,0.157773166894913,0.0526315789473684,0.120791390538216,0.159985065460205,0.549888730049133,-0.0433683693408966,0.0399461500346661,0.122438780963421,0.0065618297085166,0.350051581859589,0.567598938941956,9.97917556762695,0.312698125839233
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.365532219409943,1.0,0.310662299394608,0.0,1.21284341812134,10.4490261077881,0.0,0.5341,0.0,5.19157028198242,-0.155000001192093,0.159336507320404,1.89999997615814,348.380676269531,14.0040798187256,0.719256699085236,0.732564806938171,0.121632628142834,0.571428571428571,0.00703534949570894,0.206919342279434,0.611565887928009,3.09154274873435e-05,0.0856102555990219,0.0,-0.000503299583215266,0.280602812767029,0.455398291349411,7.91100692749023,0.391912877559662
-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%2C15H2,0.533125162124634,0.0,0.246772617101669,0.421664476394653,1.39589548110962,5.16758584976196,17.832727432251,2.0442,0.0,5.52396297454834,0.298000007867813,0.158551320433617,2.67000007629395,347.650970458984,15.9959230422974,0.814218044281006,0.0900600105524063,0.195505529642105,0.0,-0.00414506532251835,0.208202764391899,0.149968490004539,0.00671388627961278,0.0124469650909305,0.114565081894398,-0.147704586386681,0.334512710571289,0.548050999641418,10.0913963317871,0.314719349145889
-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%29,0.480393022298813,0.0,0.196721315383911,0.309195280075073,1.3857741355896,4.16003513336182,7.8993673324585,2.5572,0.0,5.72628784179688,-0.734000027179718,0.160878926515579,2.00999999046326,390.153564453125,31.9720726013184,0.612441122531891,1.02333450317383,0.24744288623333,0.15,0.152023047208786,0.213030144572258,1.29232537746429,-0.183246836066246,0.0856978446245193,0.0762082859873772,0.144401669502258,0.275954008102417,0.545163571834564,11.4853992462158,0.360217571258545
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.413991302251816,0.0,0.456663727760315,0.0,1.20471274852753,8.4144058227539,0.5,0.693,0.0,3.58210253715515,0.694000005722046,0.418607264757156,1.67999994754791,243.75846862793,16.0060234069824,0.983563959598541,0.0110880900174379,0.336067348718643,0.4,0.0409824810922146,0.153812497854233,0.13107393682003,-0.0115832202136517,0.0236783586442471,0.0,-0.00462126126512885,0.366881847381592,0.624037981033325,5.5402684211731,0.16668339073658
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.533065438270569,0.0,0.294637829065323,0.262891709804535,1.60902011394501,6.49099445343018,14.0599384307861,2.518,0.0,5.60770702362061,0.824000000953674,0.120897382497787,2.55999994277954,390.069000244141,14.0040864944458,0.760548710823059,0.000492840015795082,0.102058783173561,0.0666666666666667,-0.0049479310400784,0.132126063108444,0.322547316551208,-0.000353586976416409,0.0253652185201645,0.0598527938127518,0.00011701703624567,0.381881535053253,0.532963514328003,9.60494995117188,0.54299122095108
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.501390278339386,,0.604933142662048,0.294627815485001,1.33032584190369,13.920069694519,6.6689920425415,2.4328,0.0,6.25058889389038,1.067999958992,0.138233885169029,2.23000001907349,309.133148193359,15.9949169158936,0.669159293174744,0.764050781726837,0.115795120596886,0.0,-0.00928083527833223,0.294996231794357,0.186138361692429,0.00477154599502683,0.0307676568627357,0.0820131227374077,0.000461352872662246,0.255677074193954,0.593668162822723,8.19418430328369,0.235267356038094
-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%29,0.560146272182465,0.0,0.264376759529114,0.648104131221771,1.39159595966339,9.2192611694336,11.6125192642212,2.1287,0.0,5.50819826126099,0.989000022411346,0.169619515538216,2.33999991416931,379.699920654297,14.0085563659668,0.710788547992706,0.000380250014131889,0.101742751896381,0.0,0.049969632178545,0.236691623926163,0.597836017608643,-0.0392311438918114,0.0652584582567215,0.238151401281357,0.0127981444820762,0.273537427186966,0.502366960048676,10.1208868026733,0.329082727432251
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.49949249625206,0.0,0.406947672367096,0.0,1.59279179573059,9.5033140182495,0.0,0.6732,0.0,5.28511953353882,-0.869000017642975,0.393882721662521,1.24000000953674,294.122192382812,31.9748306274414,0.557398498058319,0.0354192405939102,0.345498919487,0.2,0.0821986496448517,0.153608649969101,0.520368218421936,-0.0440568700432777,0.109119832515717,0.0,0.0,0.302953630685806,0.645713031291962,7.58499145507812,0.447586208581924
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.526275396347046,0.0,0.410623252391815,0.0721687823534012,1.51330244541168,4.46714019775391,2.14913988113403,0.5878,0.0,4.57368421554565,0.272000014781952,0.115014210343361,1.89999997615814,323.342041015625,15.997784614563,0.861860692501068,0.147225692868233,0.105026327073574,0.5,-0.0636957585811615,0.0958253666758537,0.544683992862701,0.0914844796061516,0.0661185309290886,0.0196418557316065,-0.0287741497159004,0.378542065620422,0.575951337814331,6.24827432632446,0.411075681447983
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.420542925596237,1.0,0.317749559879303,0.0,1.51702725887299,13.1484098434448,0.0,0.1186,0.0,3.59969663619995,-0.280000001192093,0.227410063147545,1.67999994754791,269.682006835938,16.0059261322021,0.812377035617828,3.28443121910095,0.280906409025192,0.571428571428571,0.0497457943856716,0.160469636321068,0.728412985801697,-0.0135311232879758,0.108935222029686,0.0,-0.00485982652753592,0.297946363687515,0.573259711265564,7.1509051322937,0.523224651813507
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.504119336605072,1.0,0.495842397212982,0.117851130664349,1.56514203548431,21.6192951202393,1.88988161087036,0.1765,0.0,4.2309398651123,-0.170000001788139,0.358125895261765,1.78999996185303,227.745269775391,16.0059242248535,0.606454730033875,0.599230825901031,0.281054526567459,0.0,0.071790374815464,0.304275184869766,0.396962642669678,-0.0462909899652004,0.0842725411057472,0.0322748608887196,0.0,0.208589196205139,0.579214692115784,7.24850797653198,0.481808006763458
\ No newline at end of file
+SMILES,SC-3,BCUTp-1h,FPSA-3,VP-3,SCH-7,VP-4,MLogP,BCUTw-1h,Wnu1.unity,THSA,TopoPSA,bpol,ATSc1,RNCS,khs.dO,VPC-5,RPCG,MDEC-23,MDEN-23,BCUTw-1l,VCH-6,khs.ssNH,Wnu2.unity,VCH-7,khs.sssN
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.40824830532074,7.92974948883057,0.0294718872755766,0.375792592763901,0.0,0.0,1.78999996185303,34.9693794250488,5.99460736339097e-06,355.120635986328,0.0,5.88603496551514,0.025400809943676,24.2228965759277,0.0,0.0,0.187073335051537,1.0,0.0,11.9985990524292,0.0,0.0,0.248330801725388,0.0,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.288675129413605,10.7745018005371,0.0170025993138552,3.37808275222778,0.0,0.642857134342194,1.46000003814697,78.91943359375,0.199644237756729,290.461120605469,0.0,8.46603488922119,0.116667233407497,21.4370918273926,0.0,1.26254642009735,0.173232227563858,2.0,0.0,11.9988794326782,0.0,0.0,0.287291556596756,0.0,0.0
+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%29,1.29174244403839,10.1326465606689,0.0539907924830914,2.75342798233032,0.715386986732483,1.88050019741058,2.11999988555908,14.0147838592529,0.0121206091716886,386.837219238281,64.9000015258789,17.3052768707275,0.300049245357513,6.32351016998291,0.0,1.42181015014648,0.143205851316452,6.98857831954956,0.877205312252045,11.9884147644043,0.107306219637394,1.0,0.238401621580124,0.158119574189186,1.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.537457466125488,8.94060325622559,0.0419566668570042,1.82799136638641,0.144337564706802,1.1742707490921,2.45000004768372,15.9982604980469,0.0475654937326908,430.125854492188,18.4599990844727,19.1368980407715,0.309429407119751,5.02638864517212,0.0,0.624802708625793,0.101118057966232,7.67819404602051,0.0,11.9962329864502,0.0240562614053488,0.0,0.299823224544525,0.0366521999239922,0.0
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.666666686534882,7.16250705718994,0.0258994214236736,0.689666748046875,0.0,0.0,1.46000003814697,34.9693794250488,0.0720244795084,250.107620239258,20.3099994659424,9.9172420501709,0.237975254654884,18.625207901001,1.0,0.0,0.578370928764343,0.0,0.0,11.9986352920532,0.0,0.0,0.422144323587418,0.0,1.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.402368932962418,8.41463088989258,0.0676767528057098,1.04202055931091,0.0589255653321743,0.569565117359161,1.67999994754791,15.9949178695679,0.0995842590928078,259.955474853516,71.5,8.31244945526123,0.18249736726284,9.4590129852295,0.0,0.231603920459747,0.199549213051796,3.94154000282288,0.0,11.9885530471802,0.0248451996594667,0.0,0.226425871253014,0.0124225998297334,0.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.98559856414795,9.25030708312988,0.0515776611864567,2.36768674850464,0.284517794847488,1.50667929649353,2.67000007629395,14.0040874481201,0.0958103984594345,426.849151611328,52.0400009155273,13.9848976135254,0.0341497547924519,5.73680257797241,0.0,0.662076830863953,0.113046564161777,14.3116302490234,0.0,11.8500003814697,0.0555555559694767,0.0,0.143217459321022,0.0713587254285812,0.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.20412415266037,6.5589337348938,,0.659336924552917,0.102062076330185,0.358319312334061,1.78999996185303,16.0007247924805,,,30.2099990844727,7.24682807922363,0.315179973840714,,1.0,0.100116394460201,,2.82842707633972,0.0,11.9939661026001,0.0226804614067078,0.0,,0.00925925932824612,0.0
+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%29,1.00886201858521,9.70279121398926,0.0446811243891716,2.55472803115845,0.223191991448402,1.53438186645508,2.33999991416931,15.9969301223755,0.0511830672621727,462.129852294922,,19.3636913299561,0.535376489162445,3.85536623001099,2.0,0.694247782230377,0.140928372740746,11.6394462585449,0.0,11.8500003814697,0.0489014610648155,2.0,0.132205575704575,0.045953344553709,0.0
+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%29,1.10649311542511,10.3184604644775,0.045217152684927,3.12122869491577,0.107038088142872,2.16621041297913,2.23000001907349,34.9698524475098,0.0722501277923584,513.470153808594,66.5599975585938,22.795726776123,0.423909604549408,3.98644590377808,1.0,1.15270662307739,0.155233219265938,10.9631490707397,0.0,11.9962062835693,0.0277777779847383,0.0,0.184056773781776,0.0320644564926624,1.0
+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%2C1-4H3,1.15181839466095,9.83025169372559,0.027457082644105,5.35370397567749,0.096225045621395,3.17791032791138,3.66000008583069,15.9979391098022,0.0536987781524658,742.400329589844,52.5999984741211,47.289867401123,0.544975399971008,0.513401627540588,2.0,1.51242673397064,0.141805157065392,19.6782150268555,0.0,11.8900003433228,0.0277777779847383,0.0,0.185662925243378,0.0277777779847383,0.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.96626329421997,0.0402603559195995,0.594819009304047,0.0,0.340206921100616,1.78999996185303,15.9974174499512,0.091500535607338,247.771881103516,13.1400003433228,8.47524166107178,0.147537589073181,23.5781898498535,0.0,0.0,0.210752800107002,0.0,0.0,11.9969358444214,0.0,0.0,0.384772956371307,0.0,0.0
+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,1.16105437278748,11.6682014465332,0.0322993583977222,4.37090396881104,0.675262272357941,3.48949384689331,3.66000008583069,12.1502704620361,2.47956446486342e-08,547.587890625,0.0,13.118483543396,0.0,1.12740218639374,0.0,2.47072172164917,0.0842571407556534,31.8787746429443,0.0,11.8500003814697,0.111542902886868,0.0,0.278654187917709,0.208587795495987,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,6.16526651382446,0.0442636981606483,0.566487431526184,0.0,0.312602013349533,1.89999997615814,14.0030765533447,6.14148509825441e-10,222.030624389648,12.8900003433228,6.78603506088257,0.0791397169232368,17.5788917541504,0.0,0.0,0.203332528471947,0.0,0.0,11.8500003814697,0.0286887660622597,0.0,0.43276908993721,0.0,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.760079681873322,8.31507873535156,0.0414706207811832,1.43473982810974,0.20412415266037,0.759900152683258,2.23000001907349,14.0030784606934,0.0224283691495657,324.115417480469,26.0200004577637,11.3652772903442,0.0171017944812775,8.94946479797363,0.0,0.524786233901978,0.200294524431229,5.85380077362061,0.0,11.8500003814697,0.0240562614053488,0.0,0.291220605373383,0.0620014108717442,0.0
+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%2C1H3,0.810617208480835,10.4890012741089,0.0355155877768993,3.62700366973877,0.144337564706802,2.43783378601074,3.10999989509583,34.9688529968262,0.142308115959167,593.590576171875,12.4700002670288,28.3665542602539,0.291793048381805,1.31135702133179,0.0,1.22328150272369,0.0527256280183792,11.8647785186768,0.0,11.8500003814697,0.0641500279307365,0.0,0.198591083288193,0.0357750318944454,1.0
+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%2C1-4H3,3.60888528823853,13.5527124404907,0.0279821548610926,9.59222602844238,2.28262734413147,8.29401969909668,3.54999995231628,34.9688529968262,0.132530406117439,520.658935546875,60.439998626709,36.9130020141602,0.539937973022461,0.0,3.0,11.7351980209351,0.147010937333107,21.3274383544922,0.0,11.9883785247803,0.692025065422058,0.0,0.166933432221413,1.61046206951141,0.0
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,1.96890842914581,8.01995182037354,0.0354518964886665,0.757548272609711,0.0,0.370601147413254,2.00999999046326,15.9959182739258,0.139671742916107,313.862213134766,29.4599990844727,19.4073123931885,0.252092689275742,12.6529970169067,0.0,0.431605368852615,0.23135744035244,1.0,0.0,11.8900003433228,0.0,0.0,0.169790476560593,0.0,0.0
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,5.98385858535767,0.0565190985798836,0.188982233405113,0.0,0.0,1.46000003814697,34.9693794250488,0.100824311375618,237.861633300781,17.0699996948242,4.65762090682983,0.201686650514603,34.6858215332031,1.0,0.0,0.300661385059357,0.0,0.0,11.998706817627,0.0,0.0,0.312803119421005,0.0,0.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.65470051765442,11.6964206695557,0.0158782359212637,2.22692251205444,0.0,0.0,1.12999999523163,34.9729766845703,0.240021347999573,324.134490966797,0.0,3.19320702552795,0.249357908964157,15.020359992981,0.0,0.954395353794098,0.500237584114075,0.0,0.0,11.998706817627,0.0,0.0,0.30801385641098,0.0,0.0
+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%29,1.58041763305664,11.7244691848755,0.042335394769907,4.89977693557739,0.348461717367172,3.43097805976868,2.33999991416931,34.9688529968262,0.0873811915516853,596.342712402344,114.540000915527,31.8037605285645,0.514551281929016,5.94493103027344,0.0,2.15419459342957,0.0937473028898239,11.4985065460205,0.0,11.8900003433228,0.0535190440714359,2.0,0.38298225402832,0.141539007425308,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.40824830532074,5.71250486373901,0.0638372600078583,0.186834469437599,0.0,0.0,1.35000002384186,15.9949159622192,0.0678487047553062,212.711410522461,58.6100006103516,5.89924192428589,0.0986404120922089,23.1652946472168,0.0,0.0,0.289791762828827,0.0,0.0,11.9989995956421,0.0,0.0,0.335970044136047,0.0,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.760079681873322,8.3963794708252,0.0378947593271732,1.42530250549316,0.20412415266037,0.825623095035553,2.23000001907349,14.0030784606934,0.0227696001529694,318.727203369141,26.0200004577637,11.3652772903442,0.0173182040452957,9.11064052581787,0.0,0.590509176254272,0.200358912348747,5.85380077362061,0.0,11.8500003814697,0.0240562614053488,0.0,0.323007702827454,0.0620014108717442,0.0
+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%2C1-5H3,3.69371318817139,12.7248973846436,0.0267848894000053,13.2548694610596,1.06582605838776,10.9536046981812,5.19999980926514,34.969856262207,0.197565734386444,793.247680664062,29.5400009155273,66.9135894775391,0.461381554603577,0.0416629426181316,1.0,12.0242528915405,0.104098469018936,38.9654388427734,0.0,11.8999996185303,0.399425983428955,0.0,0.355562895536423,0.893241763114929,1.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.537457466125488,8.72925853729248,0.0371527820825577,1.9756555557251,0.310301214456558,1.38513076305389,2.33999991416931,15.9959192276001,0.0476536974310875,374.500366210938,18.4599990844727,16.9504833221436,0.301699161529541,8.54535961151123,0.0,0.643812596797943,0.170934543013573,8.83114051818848,0.0,11.8500003814697,0.0580769516527653,0.0,0.141492024064064,0.0647992268204689,0.0
+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%2C17H2,1.54314255714417,12.0512847900391,0.0336739085614681,4.4208607673645,0.453905135393143,3.58255457878113,2.45000004768372,78.91943359375,0.0123744886368513,420.0205078125,60.1599998474121,11.4884490966797,0.302769124507904,4.0234203338623,2.0,3.44091868400574,0.148967191576958,14.0497217178345,0.0,11.9988346099854,0.0614449754357338,0.0,0.280473530292511,0.17352993786335,0.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.6910440325737,8.16068172454834,0.0602238141000271,1.2537579536438,0.184195280075073,0.752830326557159,1.89999997615814,15.9949178695679,0.0250642020255327,304.929077148438,61.2700004577637,11.5280704498291,0.186346635222435,5.27326965332031,0.0,0.43373367190361,0.118950508534908,5.85380077362061,0.0,11.9935121536255,0.0240562614053488,0.0,0.293557733297348,0.0375987067818642,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.705118358135223,8.05840015411377,0.0262533370405436,1.31215047836304,0.131445854902267,0.768270313739777,1.89999997615814,15.9959192276001,0.030681699514389,316.144348144531,34.1399993896484,8.90844917297363,0.0564448907971382,11.1560001373291,2.0,0.491504997014999,0.24844266474247,4.29827976226807,0.0,11.8900003433228,0.0277777779847383,0.0,0.415601164102554,0.0402003787457943,0.0
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.926776707172394,4.91875648498535,0.0445645302534103,1.00673413276672,0.0,0.33557802438736,1.24000000953674,30.973762512207,0.0912277549505234,267.280944824219,54.5699996948242,24.0248622894287,0.57679146528244,2.43937420845032,1.0,0.329927980899811,0.419031977653503,0.0,0.0,11.9965486526489,0.0,0.0,0.395272612571716,0.0,0.0
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,1.76478433609009,9.6496353149414,0.0490716211497784,2.2754909992218,0.0721687823534012,1.80025029182434,1.57000005245209,31.9720706939697,0.111422136425972,313.997192382812,74.7799987792969,21.3476905822754,0.22983606159687,6.1295747756958,2.0,0.758583724498749,0.316032499074936,3.04182171821594,0.0,11.8999996185303,0.102062076330185,1.0,0.225151017308235,0.0510310381650925,0.0
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.20412415266037,8.69313049316406,0.0338070392608643,1.64295637607574,0.0721687823534012,1.0310971736908,2.33999991416931,12.1001262664795,0.168313711881638,349.528503417969,0.0,13.118483543396,0.00488553149625659,4.65243339538574,0.0,0.343013048171997,0.116024285554886,3.96540641784668,0.0,11.8999996185303,0.0680413842201233,0.0,0.274516940116882,0.039283711463213,0.0
+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%2918,5.0,17.4356994628906,0.0,17.2899150848389,11.3125,15.9015398025513,1.24000000953674,34.9799118041992,0.257881075143814,473.56787109375,0.0,5.03999996185303,0.602841317653656,3.34200167655945,0.0,53.3493461608887,0.126115366816521,0.0,0.0,11.9985313415527,4.06130933761597,0.0,0.311087131500244,13.5892601013184,0.0
+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%2C1H3,1.59929239749908,,0.033259954303503,3.50165772438049,0.435882389545441,2.35384774208069,2.67000007629395,,0.0352500155568123,552.287719726562,75.5999984741211,17.0856914520264,0.255127787590027,9.52267456054688,3.0,1.42490601539612,0.143894895911217,17.8824920654297,0.577350258827209,,0.0726673752069473,1.0,0.179620355367661,0.118647456169128,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.901047587394714,8.32169437408447,0.0530049987137318,1.14061212539673,0.142258897423744,0.71400249004364,2.00999999046326,15.9959192276001,0.0569176711142063,220.19677734375,52.8199996948242,11.158863067627,0.186470657587051,11.8632001876831,,0.290459334850311,0.205735564231873,6.29469060897827,,11.8500003814697,0.0277777779847383,,0.172881662845612,0.0248451996594667,
+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,1.10549890995026,9.62836265563965,0.0401401221752167,2.44121479988098,0.671273171901703,1.67827200889587,2.00999999046326,15.9969272613525,5.66795415579691e-06,429.191284179688,76.2600021362305,14.1244487762451,0.384926021099091,0.604644179344177,2.0,0.964957296848297,0.193092212080956,10.1808624267578,0.577350258827209,11.9884147644043,0.104837149381638,0.0,0.260089844465256,0.120751820504665,0.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.40824830532074,7.13404893875122,0.0289566293358803,1.46339559555054,0.117851130664349,0.848634243011475,1.24000000953674,16.0168724060059,0.09646787494421,351.341369628906,65.3399963378906,11.9816560745239,0.130721837282181,0.870130777359009,2.0,0.341961145401001,0.079826757311821,0.0,2.0,11.9989995956421,0.0500000007450581,0.0,0.345586568117142,0.0447213612496853,2.0
+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%2C3-4H2,2.13230037689209,14.4949722290039,0.0226216930896044,6.16645097732544,0.615596115589142,3.44831490516663,1.67999994754791,34.9720077514648,0.0567034818232059,442.177795410156,62.6800003051758,17.6948623657227,0.508817732334137,5.37108373641968,2.0,5.07513189315796,0.188113421201706,6.99928522109985,0.0,11.9985313415527,0.184332758188248,0.0,0.163548812270164,0.278502225875854,1.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.288675129413605,9.03900241851807,0.018677981570363,1.70443499088287,0.0,0.371153742074966,1.46000003814697,34.9710578918457,0.208780407905579,281.14892578125,0.0,6.72603511810303,0.149364098906517,22.1470375061035,0.0,0.420848786830902,0.192337721586227,2.0,0.0,11.9986352920532,0.0,0.0,0.270075559616089,0.0,0.0
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,4.61719274520874,0.0536659732460976,0.0,0.0,0.0,1.35000002384186,14.1130752563477,0.0769803076982498,245.439025878906,38.0499992370605,5.23924207687378,0.0300061777234077,11.0509309768677,0.0,0.0,0.261896342039108,0.0,0.0,11.9999990463257,0.0,1.0,0.229594334959984,0.0,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.15470051765442,11.1922044754028,0.0293107107281685,3.44343066215515,0.222222223877907,1.72171533107758,1.46000003814697,34.9729766845703,8.14897749279453e-09,324.4423828125,20.2299995422363,3.19320702552795,0.226349651813507,10.0623168945312,,2.87501883506775,0.221260190010071,0.0,0.0,11.9985628128052,0.015625,,0.450024336576462,0.0955731347203255,
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.696923434734344,7.59640550613403,0.0344629660248756,0.993149876594543,0.0,0.413965612649918,1.89999997615814,16.0059261322021,0.104291513562202,303.952087402344,32.6699981689453,18.24289894104,0.242552220821381,15.7881574630737,1.0,0.179766267538071,0.25725257396698,1.39247667789459,1.0,11.9886617660522,0.0,0.0,0.145971417427063,0.0,1.0
+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%2C1-2H3,2.72697305679321,10.7771339416504,0.0167434625327587,3.09367704391479,0.124002821743488,2.24543881416321,1.78999996185303,19.0004138946533,0.153576985001564,560.842712402344,71.5199966430664,25.5923118591309,0.465274930000305,0.0,4.0,1.59590184688568,0.273385167121887,8.86262512207031,0.0,11.9989995956421,0.020833333954215,0.0,0.242580443620682,0.0383675172924995,1.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.577350258827209,8.48476219177246,0.0306878555566072,0.0,0.0,0.0,1.24000000953674,34.9710578918457,0.217433214187622,264.560455322266,0.0,2.35320711135864,0.146240457892418,22.7199974060059,0.0,0.0,0.712559044361115,0.0,0.0,11.9994735717773,0.0,0.0,0.39127242565155,0.0,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.810617208480835,13.0387535095215,0.0209180228412151,3.27570009231567,0.0,2.03264260292053,1.89999997615814,34.9693794250488,0.0815628245472908,471.443511962891,60.6300010681152,21.1248989105225,0.125866040587425,0.654867887496948,0.0,1.85827910900116,0.136465519666672,2.48111128807068,0.0,11.9985437393188,0.0,0.0,0.188690677285194,0.0,1.0
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,4.55926418304443,0.105895102024078,0.0666666701436043,0.0,0.0,1.24000000953674,15.9979419708252,0.0503059886395931,154.616195678711,58.6100006103516,3.7128279209137,0.117822125554085,16.5664501190186,0.0,0.0,0.287248551845551,0.0,0.0,11.9969720840454,0.0,0.0,0.0923622474074364,0.0,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.61237245798111,8.24794387817383,0.0367300100624561,1.28492319583893,0.0721687823534012,0.759200513362885,2.23000001907349,15.9959192276001,0.0519298985600471,316.95556640625,26.2999992370605,13.8060703277588,0.275741517543793,3.71267175674438,1.0,0.226925730705261,0.288289874792099,4.81370401382446,0.0,11.8500003814697,0.0320750139653683,0.0,0.14089760184288,0.0226804614067078,0.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.946923434734344,8.72513389587402,0.0446644723415375,2.8706750869751,0.139419376850128,2.23238754272461,1.46000003814697,34.970157623291,0.137521922588348,423.202667236328,51.3800010681152,30.232105255127,0.475796908140182,4.03130483627319,1.0,1.40006458759308,0.242071062326431,0.0,0.5,11.9985513687134,0.0484365150332451,1.0,0.217073887586594,0.0414355918765068,1.0
+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%29,1.10517168045044,7.38347673416138,0.0430146716535091,0.877904295921326,0.0,0.499600201845169,1.57000005245209,15.9987049102783,0.0974810943007469,243.587768554688,73.129997253418,16.0564842224121,0.359595775604248,8.8548002243042,1.0,0.248860046267509,0.195351764559746,2.82842707633972,1.0,11.9963550567627,0.0,0.0,0.132651284337044,0.0,1.0
+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,2.04077744483948,16.5983848571777,0.0071656284853816,12.5988855361938,0.414201349020004,7.89288759231567,1.78999996185303,78.9263610839844,0.138400182127953,614.621826171875,0.0,12.7032070159912,0.157341122627258,7.6140513420105,0.0,15.6546773910522,0.107774540781975,3.91398096084595,0.0,11.9988374710083,0.0336671955883503,0.0,0.154811277985573,0.312004715204239,0.0
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,6.25295686721802,0.0380619242787361,0.83491849899292,0.0,0.445177972316742,1.46000003814697,34.9701538085938,0.0709596127271652,308.868621826172,18.4599990844727,13.4176559448242,0.463006407022476,5.10781812667847,0.0,0.0,0.147497594356537,0.0,0.0,11.9985990524292,0.0,0.0,0.0894480720162392,0.0,0.0
+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%2C1H3,0.969416081905365,9.8278579711914,0.046692606061697,2.55233263969421,0.126679942011833,1.69061100482941,1.89999997615814,16.0170001983643,0.0901370272040367,418.944793701172,89.870002746582,22.4805183410645,0.379887402057648,10.7845792770386,2.0,1.1070761680603,0.122897759079933,8.0069055557251,0.516397774219513,11.9989995956421,0.0240562614053488,1.0,0.226781755685806,0.0335447043180466,1.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.705118358135223,8.75554656982422,0.0243475064635277,1.36876165866852,0.131445854902267,0.80453473329544,1.67999994754791,34.9693794250488,0.00867295358330011,355.68359375,34.1399993896484,6.048828125,0.0910036116838455,15.0231885910034,2.0,0.537419259548187,0.267208397388458,4.29827976226807,0.0,11.9985628128052,0.0277777779847383,0.0,0.373125314712524,0.043919637799263,0.0
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.20412415266037,7.87838125228882,0.0539998859167099,0.940455734729767,0.0721687823534012,0.534377872943878,1.89999997615814,14.0040798187256,0.0168544817715883,313.330047607422,38.0499992370605,7.42565584182739,0.0130144907161593,8.47590923309326,0.0,0.138888895511627,0.192207485437393,3.04182171821594,0.0,11.8500003814697,0.0320750139653683,1.0,0.292199671268463,0.0160375069826841,0.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.20412415266037,7.83963680267334,0.0244545638561249,1.65503239631653,0.0,0.874708950519562,2.00999999046326,16.0168170928955,0.0916910916566849,408.814025878906,32.6699981689453,21.295726776123,0.0583857148885727,0.841401398181915,1.0,0.207735031843185,0.0736788734793663,0.0,1.0,11.9989995956421,0.0,0.0,0.257618874311447,0.0,1.0
+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%29,0.81649661064148,8.52972888946533,0.0576874762773514,1.48331451416016,0.117851130664349,0.830141961574554,2.00999999046326,15.9959211349487,0.019076582044363,311.029388427734,64.8499984741211,13.7784843444824,0.203630536794662,9.18868827819824,0.0,0.330740511417389,0.167110800743103,6.69682168960571,0.0,11.8500003814697,0.0277777779847383,1.0,0.11582075804472,0.0335307456552982,0.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.666666686534882,3.66421484947205,0.0643031746149063,0.142857149243355,0.0,0.0,1.24000000953674,19.0020332336426,1.03587605160271e-09,197.000045776367,0.0,4.81199979782104,0.3345066010952,11.8549556732178,0.0,0.0,0.5,0.0,0.0,11.9978256225586,0.0,0.0,0.338133037090302,0.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.492799282073975,7.40144920349121,0.047885574400425,1.0724231004715,0.142258897423744,0.58222097158432,2.00999999046326,15.9959182739258,0.0136691089719534,254.719192504883,29.4599990844727,10.6616563796997,0.205934926867485,16.2056560516357,,0.208409935235977,0.263501137495041,5.65685415267944,0.0,11.8500003814697,0.0277777779847383,,0.226156309247017,0.0237628296017647,
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.35380864143372,13.2208757400513,0.0325892977416515,3.29388976097107,0.615596115589142,2.54415130615234,1.67999994754791,34.9710578918457,0.0337355136871338,361.068328857422,62.6800003051758,11.8088283538818,0.436678647994995,7.62540006637573,2.0,2.9832911491394,0.277622014284134,6.87156677246094,0.0,11.9985370635986,0.117107070982456,0.0,0.187055215239525,0.171335071325302,1.0
+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%2C1H3,2.11449432373047,10.6020040512085,0.0426961779594421,5.20849990844727,0.594116032123566,3.59655332565308,2.67000007629395,16.0066509246826,0.157810792326927,472.063690185547,96.3000030517578,32.8717613220215,0.852550268173218,4.66237497329712,2.0,3.05313563346863,0.11800279468298,17.0301761627197,0.0,11.9884386062622,0.225366085767746,0.0,0.286925911903381,0.301487296819687,1.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.40824830532074,5.3898344039917,0.049074936658144,0.281056076288223,0.0,0.136718511581421,1.46000003814697,15.9982585906982,0.131117656826973,189.356582641602,53.310001373291,9.56844902038574,0.251423269510269,13.4438934326172,0.0,0.0322748608887196,0.295053899288177,0.5,0.0,11.9965486526489,0.0,0.0,0.236482247710228,0.0,0.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,5.33800506591797,0.0525647662580013,0.0912870913743973,0.0,0.0,1.67999994754791,14.0499544143677,1.69992700471688e-10,260.134246826172,23.7900009155273,3.93962097167969,0.097551591694355,46.7599716186523,0.0,0.0,0.416630834341049,0.0,0.0,11.9530916213989,0.0,0.0,0.261642813682556,0.0,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.666666686534882,9.74158191680908,0.0117880180478096,1.71428573131561,0.0,0.0,1.24000000953674,34.9720077514648,0.239405080676079,272.488403320312,0.0,3.86641407012939,0.20918470621109,13.8313856124878,0.0,0.0,0.354643374681473,0.0,0.0,11.998706817627,0.0,0.0,0.287053763866425,0.0,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,5.2450270652771,0.0485108159482479,0.25,0.0,0.0,1.46000003814697,14.0092763900757,0.152767032384872,218.73649597168,24.0599994659424,8.74565601348877,0.0673389583826065,16.9300098419189,0.0,0.0,0.268374055624008,0.0,0.0,11.9938325881958,0.0,2.0,0.193015590310097,0.0,0.0
+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,1.80543994903564,13.1256303787231,0.0543951243162155,4.31972551345825,0.861536383628845,3.20492029190063,3.22000002861023,15.9979343414307,0.146292224526405,424.02685546875,66.7600021362305,18.178897857666,0.378451496362686,6.88440275192261,1.0,2.65164566040039,0.159760817885399,25.5196952819824,0.0,11.8500003814697,0.148728296160698,0.0,0.413236081600189,0.193665519356728,0.0
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.402368932962418,8.58138084411621,0.0641783028841019,1.15427267551422,0.0589255653321743,0.661759674549103,1.89999997615814,15.9949178695679,0.11577196419239,290.999114990234,58.6100006103516,8.08565616607666,0.099979281425476,10.0262460708618,0.0,0.257582873106003,0.212690487504005,4.74510288238525,0.0,11.8500003814697,0.0320750139653683,0.0,0.231034100055695,0.0160375069826841,0.0
+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%2C1H3,1.29794895648956,10.1284475326538,0.0389060638844967,3.32010507583618,0.619346439838409,2.44508051872253,2.77999997138977,15.9959230422974,0.0334999412298203,476.961059570312,40.5400009155273,15.8296909332275,0.167921483516693,5.26808834075928,1.0,1.7175041437149,0.209171205759048,17.9952964782715,0.0,11.8500003814697,0.153896108269691,0.0,0.128086224198341,0.218667790293694,1.0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.952529728412628,9.72657775878906,0.035315353423357,1.88746237754822,0.222222223877907,1.37034583091736,1.67999994754791,34.9710578918457,0.00139245903119445,367.682647705078,26.0200004577637,4.97282791137695,0.103236570954323,8.56182765960693,0.0,1.34548366069794,0.175448760390282,5.11154460906982,0.0,11.9985628128052,0.020833333954215,0.0,0.388675272464752,0.0828964710235596,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.942809045314789,8.58035278320312,0.0379340387880802,1.88237142562866,0.222222223877907,0.982852399349213,2.33999991416931,14.0030784606934,0.0261723920702934,342.602905273438,26.0200004577637,13.5516910552979,0.0189050417393446,8.63361835479736,0.0,0.882540822029114,0.19353649020195,5.65685415267944,0.0,11.8900003433228,0.020833333954215,0.0,0.330753862857819,0.0745281279087067,0.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,1.4066948890686,11.2744207382202,0.0170113425701857,3.62600493431091,0.206568524241447,2.02002215385437,1.24000000953674,34.9729766845703,0.0132972160354257,449.320861816406,34.1399993896484,3.35599994659424,0.229722589254379,5.79693746566772,2.0,3.18857359886169,0.203607723116875,0.0,0.0,11.9985628128052,0.015625,0.0,0.390542566776276,0.0955731347203255,0.0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.40824830532074,8.80775833129883,0.0461459383368492,0.742307484149933,0.0,0.0,1.35000002384186,34.9710578918457,3.76995767936705e-10,387.357543945312,0.0,2.35320711135864,0.0976628810167313,31.9054126739502,0.0,0.0,0.531400680541992,1.0,0.0,11.998706817627,0.0,0.0,0.39484977722168,0.0,0.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.856304705142975,8.9259614944458,0.0485294386744499,2.78131771087646,0.0,1.40377366542816,1.46000003814697,78.91943359375,0.153822928667068,280.836059570312,80.9199981689453,15.6984844207764,0.443036794662476,6.10468912124634,0.0,1.10625565052032,0.114851489663124,3.61440801620483,0.0,11.9988508224487,0.0,0.0,0.204858690500259,0.0,0.0
+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%29,1.21787130832672,10.0872745513916,0.0438819229602814,3.06816649436951,0.628175258636475,2.38791012763977,2.89000010490417,15.9949188232422,0.0322378687560558,483.1240234375,32.5900001525879,15.5316905975342,0.134301453828812,12.0270595550537,0.0,1.57566940784454,0.21260978281498,17.9952964782715,0.0,11.8500003814697,0.153896108269691,0.0,0.143305718898773,0.218667790293694,0.0
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.577350258827209,8.07851314544678,0.0246433634310961,1.76840019226074,0.0,0.614792108535767,1.78999996185303,34.9701538085938,0.116973154246807,343.878692626953,9.22999954223633,15.8744840621948,0.268622517585754,3.29303669929504,0.0,0.546750724315643,0.0953378081321716,2.30940103530884,0.0,11.9985628128052,0.0,0.0,0.304987967014313,0.0,0.0
+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%29,1.34810972213745,9.42023468017578,0.094569280743599,2.87000226974487,0.601661562919617,1.90305685997009,1.35000002384186,16.0,0.0973759442567825,227.411087036133,141.300003051758,22.707311630249,0.764472544193268,3.73283791542053,0.0,1.46273601055145,0.0746685117483139,4.27112150192261,1.0,11.9962921142578,0.115754850208759,2.0,0.264844417572021,0.145443856716156,1.0
+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%2C13-14H2,1.27614235877991,9.7813892364502,0.0645157471299171,2.39420700073242,0.350732952356339,1.44647336006165,2.33999991416931,15.9959230422974,0.0299724899232388,307.780456542969,92.5,11.7984838485718,0.153069943189621,7.26809167861938,0.0,0.868088901042938,0.137753054499626,15.0080585479736,0.0,11.8500003814697,0.0481125228106976,0.0,0.151738822460175,0.073350615799427,0.0
+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%29,1.10517168045044,8.79890060424805,0.0408666431903839,1.92988407611847,0.117851130664349,1.28148639202118,2.33999991416931,15.998706817627,0.033152848482132,386.220855712891,58.560001373291,22.1185188293457,0.387063324451447,6.61036157608032,1.0,0.541820108890533,0.143079861998558,8.87303447723389,0.0,11.9962186813354,0.0277777779847383,1.0,0.158400312066078,0.0252291187644005,0.0
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,1.16832792758942,8.73480319976807,0.059923205524683,2.17405438423157,0.326454192399979,1.28828120231628,2.33999991416931,15.9949188232422,0.0626238510012627,408.356964111328,87.2900009155273,14.1476907730103,0.167521744966507,2.97375106811523,0.0,0.60065895318985,0.0862710773944855,12.8742036819458,0.0,11.8500003814697,0.0518340393900871,0.0,0.138928964734077,0.0649764463305473,0.0
+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,1.60947573184967,9.7629337310791,,3.85741233825684,0.536491930484772,2.19124722480774,2.11999988555908,34.9720077514648,,,18.4599990844727,9.88482761383057,0.523164927959442,,0.0,1.77332270145416,,12.8930206298828,0.0,11.9985237121582,0.0520833320915699,0.0,,0.152568072080612,0.0
+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%2920,4.49102544784546,16.7201957702637,0.0315180346369743,15.3058862686157,10.947527885437,13.9175109863281,1.35000002384186,34.9779205322266,0.254115641117096,662.022033691406,17.0699996948242,5.15799999237061,0.650667309761047,7.71003532409668,1.0,44.4492645263672,0.125341817736626,0.0,0.0,11.9985313415527,3.82886695861816,0.0,0.342923402786255,11.9094018936157,0.0
+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%29,3.35184407234192,10.7343349456787,0.0416831634938717,5.6122579574585,0.194434314966202,3.18227863311768,3.66000008583069,16.0066566467285,0.0604566000401974,669.789184570312,93.0599975585938,42.9170379638672,0.661913633346558,0.835242569446564,2.0,2.63524985313416,0.101643837988377,19.7639865875244,0.0,11.9883632659912,0.0561312772333622,0.0,0.120173774659634,0.0477074943482876,0.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.471404522657394,8.04589366912842,0.0409392006695271,1.18846142292023,0.16666667163372,0.586787641048431,2.11999988555908,14.0090999603271,0.0174471009522676,295.253753662109,26.0200004577637,9.17886257171631,0.0158196594566107,15.4239826202393,0.0,0.323895931243896,0.207780539989471,4.29827976226807,0.0,11.9935121536255,0.0277777779847383,0.0,0.414966344833374,0.0438152849674225,0.0
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,1.18624353408813,9.81963443756104,0.0412323027849197,1.93597447872162,0.198741674423218,1.18255412578583,1.67999994754791,34.9701538085938,0.0239030104130507,296.068695068359,63.3199996948242,6.60403490066528,0.272572845220566,8.89704895019531,1.0,1.09116661548615,0.24678273499012,5.67623996734619,0.0,11.9985513687134,0.020833333954215,0.0,0.38346791267395,0.0696903541684151,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.471404522657394,6.95473098754883,0.0664862468838692,0.881731867790222,0.16666667163372,0.464163094758987,1.89999997615814,15.9982585906982,1.66244802812798e-07,187.46826171875,40.4599990844727,6.559241771698,0.121545106172562,13.246940612793,,0.16243277490139,0.244030743837357,4.29827976226807,0.0,11.9963550567627,0.0277777779847383,,0.442321747541428,0.0248451996594667,
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.993793487548828,8.16389083862305,0.0493197441101074,1.25118947029114,0.175366476178169,0.718813240528107,1.57000005245209,16.0168724060059,0.00222203810699284,298.712890625,86.1800003051758,7.58844900131226,0.0961242616176605,7.04897975921631,2.0,0.44450169801712,0.152903541922569,5.85380077362061,0.0,11.9989995956421,0.0240562614053488,0.0,0.354972332715988,0.0385360643267632,0.0
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.61237245798111,8.39475631713867,0.0717580243945122,1.09902834892273,0.0721687823534012,0.652855813503265,1.78999996185303,15.9949178695679,0.0477539524435997,286.100616455078,68.1399993896484,9.83886337280273,0.143486276268959,8.68760585784912,0.0,0.166254609823227,0.173533409833908,3.58146524429321,0.0,11.8500003814697,0.0320750139653683,2.0,0.183935269713402,0.0160375069826841,0.0
+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%29,0.674534440040588,9.06374835968018,0.0566052198410034,1.77726233005524,0.329943060874939,1.17343592643738,1.35000002384186,15.9949188232422,0.0370914563536644,326.226409912109,84.2300033569336,14.3236560821533,0.320334553718567,2.57275056838989,1.0,0.745739877223969,0.12629446387291,2.62074136734009,2.00685381889343,11.9945430755615,0.0562950782477856,2.0,0.292948096990585,0.0619459673762321,1.0
+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%29,2.07798218727112,,0.0440037623047829,3.80561757087708,0.550861835479736,2.55776834487915,2.23000001907349,,0.111143797636032,463.021270751953,,21.5064830780029,0.746505558490753,0.440504640340805,4.0,1.73463225364685,0.126748040318489,15.4732446670532,0.534522473812103,,0.0763120427727699,0.0,0.184717401862144,0.127887472510338,0.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.288675129413605,6.81850528717041,0.0388669446110725,0.682377934455872,0.0,0.0707106813788414,1.67999994754791,16.0009727478027,0.117811068892479,263.304656982422,32.5900001525879,9.83886337280273,0.0238622296601534,15.8710479736328,0.0,0.0707106813788414,0.483215779066086,1.0,0.0,11.9989995956421,0.0,0.0,0.273506462574005,0.0,0.0
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.636082768440247,9.01569557189941,0.0496145747601986,1.4420211315155,0.107038088142872,0.943641483783722,2.11999988555908,15.9982604980469,0.0481715463101864,317.989410400391,53.310001373291,13.941276550293,0.244370818138123,2.48039579391479,0.0,0.477492660284042,0.18167807161808,6.5518536567688,0.0,11.9962692260742,0.0277777779847383,0.0,0.364390850067139,0.0252291187644005,0.0
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.6910440325737,8.79600811004639,0.0386428534984589,1.78940272331238,0.131445854902267,1.17254662513733,2.00999999046326,15.9959192276001,0.0789771005511284,316.481903076172,,19.0656909942627,0.376165568828583,4.32840538024902,1.0,0.67358535528183,0.294728338718414,3.94154000282288,0.0,11.9944725036621,0.0456435456871986,0.0,0.19013786315918,0.0684653222560883,1.0
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.70412415266037,9.96507358551025,0.0415077768266201,1.71044015884399,0.107038088142872,0.957914292812347,2.00999999046326,31.972677230835,0.0901365578174591,327.458099365234,75.5400009155273,14.5320701599121,0.118569627404213,11.6501455307007,0.0,0.567628145217896,0.230515018105507,6.4474196434021,0.0,11.9984741210938,0.0215165745466948,0.0,0.239678934216499,0.0259728021919727,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.61237245798111,9.02811431884766,0.0338557995855808,2.03517818450928,0.19001992046833,1.29377436637878,2.45000004768372,15.9949188232422,0.0541460253298283,461.013916015625,41.4599990844727,12.55006980896,0.073395237326622,2.68104219436646,1.0,0.454688489437103,0.157541796565056,10.1704950332642,0.0,11.8500003814697,0.0598527938127518,1.0,0.167931318283081,0.0423489958047867,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.760079681873322,8.60813617706299,0.0525687262415886,1.28393113613129,0.20412415266037,0.726155757904053,1.78999996185303,34.9688529968262,0.00261615868657827,299.295166015625,52.0400009155273,6.75244903564453,0.0605827607214451,7.45477485656738,0.0,0.461769163608551,0.150138646364212,5.85380077362061,0.0,11.9935512542725,0.0240562614053488,0.0,0.42187163233757,0.0550550147891045,0.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.5,7.84538078308105,0.0218971818685532,1.0364955663681,0.0,0.583597242832184,1.78999996185303,16.0168704986572,0.0875485837459564,376.561370849609,34.1399993896484,13.2812767028809,0.0521444082260132,10.8284378051758,2.0,0.297906488180161,0.208365708589554,2.38110160827637,0.0,11.9989995956421,0.0,0.0,0.201536357402802,0.0,0.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.20412415266037,5.44575548171997,0.0658017620444298,0.439337313175201,0.0,0.105409257113934,1.57000005245209,15.9977836608887,0.124294184148312,219.441909790039,32.7599983215332,8.47524166107178,0.277053087949753,26.8426666259766,0.0,0.0,0.275024473667145,2.0,0.0,11.9970207214355,0.0,0.0,0.170127391815186,0.0,0.0
+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%2C1-4H3,2.3577835559845,12.2281122207642,0.031591210514307,6.93497276306152,0.516591250896454,5.06989574432373,3.54999995231628,15.9997577667236,0.11262684315443,599.147094726562,72.8300018310547,45.1034507751465,0.620561122894287,5.00157833099365,2.0,3.91983461380005,0.117290712893009,26.1195201873779,0.0,11.996636390686,0.105379417538643,0.0,0.398565471172333,0.245634317398071,0.0
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,1.15470051765442,7.48176908493042,0.0617574416100979,1.33128607273102,0.222222223877907,0.670612394809723,1.46000003814697,19.0020370483398,0.00189496984239668,198.156051635742,52.0400009155273,7.86482810974121,0.349991887807846,4.18724060058594,0.0,0.608342826366425,0.140734255313873,0.0,0.0,11.9975233078003,0.015625,0.0,0.38350522518158,0.0416649766266346,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.20511829853058,8.25090026855469,0.0192850716412067,1.60023438930511,0.146608799695969,0.908044517040253,1.57000005245209,16.0169982910156,0.0228453148156404,394.716217041016,68.2799987792969,9.0712423324585,0.115718580782413,8.66079711914062,,0.643627762794495,0.202244848012924,5.85380077362061,0.0,11.9989995956421,0.0240562614053488,,0.324716061353683,0.0455728359520435,
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.40824830532074,7.23342752456665,0.0301230512559414,0.348461717367172,0.0,0.0,2.00999999046326,12.1100559234619,0.0280466750264168,360.201446533203,0.0,8.74565601348877,0.00146101729478687,6.08793878555298,0.0,0.0,0.171055272221565,1.0,0.0,11.8900003433228,0.0,0.0,0.380312919616699,0.0,0.0
+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%29,1.36557853221893,11.2746505737305,0.0573564767837524,3.21336913108826,0.214363172650337,2.22429800033569,2.55999994277954,34.9688529968262,0.104281790554523,391.914916992188,65.1800003051758,15.0852766036987,0.37039378285408,7.99811172485352,0.0,1.33400309085846,0.129583105444908,17.0809097290039,0.0,11.8500003814697,0.0561312772333622,0.0,0.325530081987381,0.0661011636257172,0.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.288675129413605,7.11350584030151,0.0442416183650494,1.02604758739471,0.0,0.649519026279449,1.67999994754791,14.0082683563232,0.191219091415405,285.568389892578,25.7800006866455,12.2520704269409,0.126900359988213,4.8187837600708,0.0,0.216506347060204,0.193905726075172,1.0,0.0,11.9946517944336,0.0721687823534012,2.0,0.244505882263184,0.0,0.0
+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%2C1H3,0.68014669418335,10.8809442520142,0.0376546159386635,3.36460781097412,0.117851130664349,2.48328709602356,2.67000007629395,15.9959230422974,0.14408452808857,432.87646484375,,24.3049335479736,0.349337607622147,3.46099805831909,1.0,1.33257591724396,0.198366895318031,12.4115562438965,0.0,11.9943561553955,0.10424380004406,1.0,0.377152651548386,0.0601851865649223,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.33502495288849,8.39773941040039,0.0416450649499893,1.21125984191895,0.0,0.517270445823669,1.12999999523163,34.970157623291,0.0778584852814674,376.37939453125,54.5699996948242,22.6784496307373,0.62253075838089,3.13664197921753,1.0,0.386088639497757,0.363705605268478,1.0,0.0,11.9985990524292,0.0,0.0,0.34768483042717,0.0,0.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.70412415266037,11.7190961837769,0.0469124093651772,1.93882322311401,0.267528623342514,1.18412029743195,1.67999994754791,126.904472351074,0.189186230301857,280.863159179688,38.689998626709,19.4472770690918,0.448450475931168,11.2914743423462,0.0,0.96075040102005,0.173536017537117,2.94168281555176,0.0,11.9963550567627,0.050458237528801,0.0,0.280239075422287,0.108646027743816,0.0
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.675528645515442,7.39882612228394,0.0649957358837128,1.49394929409027,0.184195280075073,0.856784701347351,1.67999994754791,15.9989624023438,0.199263215065002,168.674270629883,66.7600021362305,13.8060703277588,0.506349146366119,3.60753035545349,1.0,0.445083528757095,0.146140590310097,5.41988611221313,0.0,11.9968357086182,0.0340206921100616,0.0,0.250738531351089,0.0531596653163433,0.0
+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%29,1.00236427783966,11.9546918869019,0.0532801747322083,3.00131630897522,0.244569525122643,2.04045033454895,2.33999991416931,15.9959230422974,0.154535219073296,324.451446533203,65.1800003051758,17.9448986053467,0.32059434056282,4.03751707077026,0.0,2.14442944526672,0.13725620508194,7.9133334159851,0.0,11.8500003814697,0.0497526861727238,0.0,0.278508692979813,0.0531877316534519,0.0
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,1.51036298274994,11.6391286849976,0.0274870451539755,1.75576961040497,0.0510310381650925,1.0050995349884,1.89999997615814,34.9710578918457,0.0459828823804855,369.41259765625,0.0,6.72603511810303,0.125463396310806,9.53735637664795,0.0,1.47436606884003,0.469980090856552,3.04182171821594,0.0,11.9985513687134,0.0320750139653683,0.0,0.321425676345825,0.0160375069826841,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.577350258827209,5.17695713043213,0.0724170431494713,0.0,0.0,0.0,1.46000003814697,15.9979419708252,0.0597096048295498,159.299072265625,44.0800018310547,5.46603488922119,0.0965122357010841,18.142635345459,0.0,0.0,0.346942931413651,0.0,0.0,11.9966878890991,0.0,0.0,0.262159526348114,0.0,0.0
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,5.73975563049316,0.0771599933505058,0.256140977144241,0.0,0.0645497217774391,1.35000002384186,15.9979429244995,0.0754562839865685,247.580703735352,58.2799987792969,7.42565584182739,0.123426102101803,19.945140838623,0.0,0.0,0.227306678891182,0.0,0.0,11.9966878890991,0.0,1.0,0.177975296974182,0.0,0.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.97365760803223,0.0481030382215977,0.493239730596542,0.0,0.220622062683105,2.00999999046326,16.0059242248535,0.0154648581519723,328.497009277344,17.0699996948242,9.70365619659424,0.139346495270729,30.3017425537109,1.0,0.0,0.245679840445518,0.0,0.0,11.9886989593506,0.0,0.0,0.153753161430359,0.0,0.0
+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%2C1H2,2.89746475219727,15.5097017288208,0.0166416149586439,10.0797109603882,3.69101715087891,8.34370040893555,2.00999999046326,34.9739608764648,0.219552531838417,454.887329101562,12.5299997329712,13.1816558837891,0.419459044933319,9.57530784606934,0.0,17.6573753356934,0.181461408734322,4.0,0.0,11.9985237121582,1.21997487545013,0.0,0.231829643249512,3.18710446357727,0.0
+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,1.35512804985046,12.4378805160522,0.0228116661310196,3.33669304847717,0.262891709804535,2.30640721321106,2.55999994277954,34.9720077514648,0.171665206551552,604.75390625,0.0,10.4256563186646,0.107385769486427,10.674241065979,0.0,1.83879125118256,0.206479996442795,17.8274536132812,0.0,11.9985179901123,0.0555555559694767,0.0,0.17200779914856,0.0907718539237976,0.0
+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%29,1.69935870170593,12.058536529541,0.0343002304434776,3.76006984710693,0.0897791907191277,2.68220210075378,2.23000001907349,31.9720726013184,0.142959550023079,400.141906738281,83.0599975585938,30.1849327087402,0.399450480937958,5.62824869155884,3.0,2.18480658531189,0.182953238487244,7.83986806869507,0.0,11.9962062835693,0.0277777779847383,0.0,0.291940808296204,0.0379752777516842,1.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.288675129413605,5.21050453186035,0.0362289361655712,0.333333343267441,0.0,0.0,1.67999994754791,15.9974164962769,0.115307681262493,190.318206787109,12.5299997329712,8.47524166107178,0.174877882003784,34.7620849609375,0.0,0.0,0.192297324538231,1.0,0.0,11.9970207214355,0.0,0.0,0.220621302723885,0.0,0.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.40824830532074,8.6657886505127,0.0400303304195404,1.53909397125244,0.117851130664349,0.928285896778107,2.45000004768372,15.9979438781738,0.0532865896821022,392.581207275391,9.22999954223633,15.0344839096069,0.153706252574921,8.61048984527588,0.0,0.374536633491516,0.0980195105075836,7.00378656387329,0.0,11.9962491989136,0.0277777779847383,0.0,0.132902726531029,0.0309820845723152,0.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,6.87429809570312,0.0448506399989128,0.617799282073975,0.0,0.288675129413605,1.89999997615814,14.0040798187256,0.0820328295230865,415.095245361328,24.0599994659424,13.118483543396,0.0685958787798882,3.15666151046753,0.0,0.0,0.163795292377472,0.0,0.0,11.789999961853,0.0,2.0,0.139199659228325,0.0,0.0
+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%2C1-2H3,4.60733795166016,14.961874961853,0.038646187633276,10.8157520294189,2.13546872138977,9.58610534667969,3.44000005722046,16.0063915252686,0.074458934366703,394.2353515625,230.119995117188,27.8825531005859,1.00753128528595,2.07458782196045,4.0,11.7946004867554,0.0510170608758926,9.4207944869995,0.0,11.9961137771606,0.451509565114975,0.0,0.130990982055664,1.11588370800018,0.0
+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%29,1.5618349313736,8.71062088012695,0.0562493391335011,2.44205474853516,0.107038088142872,1.28039717674255,1.89999997615814,16.0000019073486,0.0273144543170929,311.952178955078,145.240005493164,18.3141040802002,0.549073815345764,4.1327691078186,2.0,0.537046194076538,0.120889738202095,10.774712562561,0.0,11.9962186813354,0.0277777779847383,1.0,0.180836230516434,0.0277777779847383,0.0
+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%2C1H3,1.66637456417084,11.7646942138672,0.0391720421612263,3.59878826141357,0.25,2.27206492424011,2.67000007629395,34.969856262207,0.14651882648468,537.403747558594,46.5299987792969,19.0188980102539,0.428665369749069,3.96062254905701,1.0,1.81020605564117,0.188046604394913,15.5791988372803,0.0,11.8500003814697,0.0555555559694767,0.0,0.34446394443512,0.0907718539237976,0.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,1.32092034816742,11.8445825576782,0.0201673842966557,4.38945341110229,0.374108165502548,2.48529291152954,2.23000001907349,34.9729766845703,0.114766448736191,473.622161865234,0.0,7.56603479385376,0.142714470624924,9.13105201721191,0.0,2.89048099517822,0.141034826636314,12.614465713501,0.0,11.9985237121582,0.0448895953595638,0.0,0.144430130720139,0.147867605090141,0.0
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,4.61493253707886,0.0434228368103504,0.0,0.0,0.0,1.57000005245209,14.0080547332764,0.183501198887825,173.941635131836,21.9400005340576,6.12603521347046,0.0693461298942566,28.1565246582031,0.0,0.0,0.389146417379379,0.0,0.0,11.9948453903198,0.0,1.0,0.334103226661682,0.0,0.0
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,6.49442768096924,0.0240989364683628,0.377964466810226,0.0,0.0,1.67999994754791,34.9693794250488,0.0559777580201626,325.136108398438,0.0,5.88603496551514,0.0276564415544271,42.6473045349121,0.0,0.0,0.3219895362854,0.0,0.0,11.9986352920532,0.0,0.0,0.227790370583534,0.0,0.0
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.40824830532074,7.23200225830078,0.0453395955264568,0.290386110544205,0.0,0.0,1.57000005245209,34.9688529968262,0.191415309906006,253.186019897461,17.0699996948242,6.84403514862061,0.191449820995331,31.2694664001465,1.0,0.0,0.286625176668167,1.0,0.0,11.9888439178467,0.0,0.0,0.254026651382446,0.0,0.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.20412415266037,7.06577014923096,0.0263627637177706,1.44792556762695,0.0721687823534012,0.95886468887329,1.67999994754791,15.9949169158936,0.146192952990532,340.584564208984,32.6699981689453,12.55006980896,0.0583950057625771,1.30201923847198,1.0,0.207735031843185,0.107013434171677,0.0,1.0,11.8999996185303,0.079056940972805,0.0,0.375551581382751,0.0353553406894207,1.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,1.02923774719238,11.133002281189,0.0341254360973835,7.19453144073486,2.00969266891479,5.42447853088379,1.57000005245209,31.9720726013184,0.162638619542122,392.221221923828,50.9300003051758,25.3984832763672,0.229506134986877,0.749266088008881,0.0,6.78556060791016,0.157511442899704,0.0,0.0,11.8999996185303,1.13841998577118,0.0,0.418650835752487,3.33132171630859,3.0
+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%29,2.16528463363647,9.812894821167,0.034675519913435,3.49818754196167,0.23848395049572,1.88724064826965,2.89000010490417,34.9688529968262,0.0592423900961876,520.355041503906,46.5299987792969,21.8785190582275,0.40036728978157,2.11956405639648,1.0,1.28462183475494,0.182699471712112,15.3864774703979,0.0,11.9961700439453,0.0555555559694767,0.0,0.106226481497288,0.0789166688919067,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,5.86817216873169,0.0275636222213507,0.0,0.0,0.0,1.57000005245209,34.9693794250488,7.51464002135549e-10,323.893341064453,0.0,3.69962096214294,0.0278811901807785,52.8239517211914,0.0,0.0,0.369666755199432,0.0,0.0,11.998706817627,0.0,0.0,0.341080158948898,0.0,0.0
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,5.83542585372925,0.0203579589724541,0.0,0.0,0.0,1.57000005245209,34.9693794250488,0.178759664297104,305.09375,0.0,5.88603496551514,0.0441656224429607,60.348316192627,0.0,0.0,0.226532354950905,0.0,0.0,11.998706817627,0.0,0.0,0.263882428407669,0.0,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,6.99242544174194,0.0179837234318256,0.0,0.0,0.0,1.57000005245209,78.9185180664062,0.17565755546093,310.705841064453,0.0,6.75603485107422,0.0293095912784338,63.0193099975586,0.0,0.0,0.234540984034538,0.0,0.0,11.9989070892334,0.0,0.0,0.283678025007248,0.0,0.0
+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%2B1,1.15082406997681,9.4895658493042,0.0622521042823792,2.61842560768127,0.334931492805481,1.76062476634979,2.00999999046326,15.9969272613525,0.127244159579277,309.598327636719,,18.3141040802002,0.340355277061462,6.09434223175049,0.0,1.00985062122345,0.114248722791672,8.36483192443848,1.0,11.8500003814697,0.0887164399027824,1.0,0.305227398872375,0.0786565616726875,1.0
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.577350258827209,7.77341508865356,0.0452073104679585,1.04212951660156,0.16666667163372,0.670121014118195,2.11999988555908,14.003077507019,0.0160216111689806,345.259307861328,26.0200004577637,9.17886257171631,0.0166525710374117,19.928783416748,0.0,0.335636228322983,0.208133935928345,5.11154460906982,0.0,11.8500003814697,0.0277777779847383,0.0,0.342672973871231,0.0438152849674225,0.0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.40824830532074,8.06100273132324,0.025795491412282,0.98780071735382,0.0,0.0,1.57000005245209,34.9701538085938,0.155418887734413,327.360015869141,0.0,7.39924192428589,0.0941488593816757,30.8166656494141,0.0,0.0,0.199925646185875,1.0,0.0,11.9986352920532,0.0,0.0,0.247291997075081,0.0,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.98559856414795,8.46330738067627,0.0552628003060818,1.99590170383453,0.284517794847488,1.20782077312469,2.45000004768372,15.9949188232422,0.0591076985001564,391.803100585938,61.2700004577637,13.7144842147827,0.147786676883698,3.51387310028076,0.0,0.456324309110641,0.103372484445572,12.3619976043701,0.0,11.8500003814697,0.0555555559694767,0.0,0.108455687761307,0.054755475372076,0.0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.20412415266037,7.6498818397522,0.0483360588550568,0.935655236244202,0.0721687823534012,0.531606316566467,2.11999988555908,15.9949159622192,1.96951518205424e-07,311.317077636719,17.0699996948242,7.51724195480347,0.137378633022308,24.0308990478516,,0.14158596098423,0.255588263273239,3.96540641784668,0.0,11.8500003814697,0.0320750139653683,,0.361415714025497,0.0185185186564922,
+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%2C1-3H2,2.72565174102783,16.3920059204102,0.0150026073679328,9.730149269104,2.1923816204071,7.54607057571411,1.67999994754791,34.9759330749512,0.23160357773304,491.084106445312,0.0,12.105655670166,0.390820860862732,6.32437372207642,0.0,20.5641345977783,0.163230746984482,2.0800838470459,0.0,11.9985313415527,0.590085685253143,0.0,0.310774445533752,2.27311015129089,0.0
+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%2C2-3H3,2.56876659393311,12.5465898513794,0.0332615599036217,7.97078561782837,1.03485023975372,6.85861444473267,3.54999995231628,16.0061473846436,0.111328281462193,539.719299316406,43.3699989318848,34.4417953491211,0.396180242300034,0.643160045146942,2.0,8.05725002288818,0.166522175073624,22.7578048706055,0.0,11.988395690918,0.368305385112762,0.0,0.209650978446007,0.773914039134979,0.0
+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%29,0.78147441148758,9.25635623931885,0.0413937643170357,1.46000862121582,0.184195280075073,1.08458745479584,1.78999996185303,31.972677230835,0.0482924170792103,309.175048828125,84.8099975585938,15.8520698547363,0.214425042271614,12.4947118759155,0.0,0.562226474285126,0.219496220350266,4.24583578109741,0.0,11.9984836578369,0.0144337564706802,0.0,0.263509333133698,0.0360260978341103,0.0
+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%2C1-6H3,1.5391491651535,8.89439105987549,0.0245536342263222,6.38438177108765,0.0,3.74768924713135,3.54999995231628,30.973762512207,0.102783024311066,700.925170898438,54.5699996948242,69.9395599365234,0.549830913543701,0.968672931194305,1.0,1.67810106277466,0.212210521101952,10.8426628112793,0.0,11.8900003433228,0.0,0.0,0.245367661118507,0.0,0.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.696923434734344,7.50366020202637,0.0313056372106075,0.937087059020996,0.0,0.544130742549896,2.11999988555908,15.9959182739258,0.0867909416556358,350.500427246094,26.2999992370605,18.178897857666,0.273057341575623,3.75179624557495,1.0,0.282820582389832,0.289350479841232,2.70160007476807,0.0,11.8900003433228,0.0,0.0,0.158601507544518,0.0,0.0
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,3.64054441452026,15.9030141830444,0.0107792569324374,9.7920207977295,2.29086518287659,6.67425060272217,1.78999996185303,34.9749450683594,0.251757442951202,434.693908691406,0.0,12.778862953186,0.346211612224579,6.08212614059448,0.0,23.1522674560547,0.19543331861496,0.0,0.0,11.9985313415527,0.594636619091034,0.0,0.305354416370392,2.39115405082703,0.0
+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%2C1H2,2.80291223526001,15.8327598571777,0.014607104472816,9.79196166992188,2.45943522453308,7.46047782897949,1.67999994754791,34.9759330749512,0.227212384343147,542.175415039062,0.0,9.9192419052124,0.342368513345718,7.50432395935059,0.0,17.654426574707,0.191200703382492,3.14734530448914,0.0,11.9985313415527,0.810432255268097,0.0,0.290765374898911,2.47151970863342,0.0
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.605498850345612,9.76390075683594,0.0424988716840744,2.41363930702209,0.606913268566132,1.79905605316162,2.67000007629395,14.003080368042,0.000681884062942117,359.527709960938,12.8900003433228,10.4988632202148,0.0349450334906578,4.19257974624634,0.0,1.06618571281433,0.193317487835884,13.1604700088501,0.0,11.8500003814697,0.127724334597588,0.0,0.259394556283951,0.159722223877907,0.0
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.89516818523407,9.8032293319702,0.0453345775604248,2.51403856277466,0.256364077329636,1.70614719390869,2.67000007629395,34.9688529968262,0.0920857191085815,386.626495361328,20.2299995422363,12.4452772140503,0.0822494700551033,6.7725133895874,0.0,0.890861690044403,0.230868622660637,13.483832359314,0.0,11.8500003814697,0.0561312772333622,0.0,0.239533975720406,0.0777263268828392,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.6910440325737,8.20251178741455,0.0458852164447308,1.3852037191391,0.184195280075073,0.853774070739746,2.11999988555908,15.9949169158936,0.0196996238082647,322.658386230469,35.25,13.2812767028809,0.1712396889925,4.94607639312744,0.0,0.529958724975586,0.144185394048691,5.85380077362061,0.0,11.9934787750244,0.0240562614053488,0.0,0.288068681955338,0.0477660782635212,0.0
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.288675129413605,6.81088018417358,0.0574260540306568,0.450156480073929,0.0,0.209353268146515,1.57000005245209,16.0059261322021,0.0365414395928383,230.084320068359,32.6699981689453,11.6836557388306,0.243262007832527,19.1566905975342,1.0,0.093883216381073,0.316717892885208,0.0,1.0,11.988787651062,0.0,0.0,0.230119973421097,0.0,1.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.7985143661499,0.0361311547458172,0.82735025882721,0.0,0.510310351848602,1.78999996185303,15.9974174499512,0.146238893270493,274.131561279297,9.22999954223633,10.6616563796997,0.168022021651268,22.9279670715332,0.0,0.0,0.129341155290604,0.0,0.0,11.9969358444214,0.0,0.0,0.353749662637711,0.0,0.0
+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%2C1H3,1.07653844356537,11.2287511825562,0.0378778204321861,4.06157636642456,0.63146436214447,2.87698173522949,3.10999989509583,15.9959259033203,0.1201998218894,544.867126464844,40.6199989318848,26.4201393127441,0.333959251642227,6.76586246490479,2.0,1.6854362487793,0.149024114012718,18.2539119720459,0.0,11.8500003814697,0.137000188231468,0.0,0.276735723018646,0.149133294820786,2.0
+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%29,4.316565990448,12.1747999191284,0.0516949519515038,5.21145153045654,0.469878643751144,3.4562087059021,2.23000001907349,31.9730739593506,0.0414577387273312,567.308654785156,166.960006713867,32.0613136291504,0.606836438179016,3.62420320510864,5.0,2.79015517234802,0.120577126741409,18.0072765350342,0.0,11.8500003814697,0.0661547183990479,1.0,0.326706558465958,0.158829405903816,0.0
+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%29,1.04433107376099,8.86913108825684,0.0529831349849701,1.61036562919617,0.243120849132538,1.02552545070648,1.35000002384186,16.0059280395508,0.110458329319954,355.810424804688,17.0699996948242,18.9028987884521,0.41605669260025,2.43093061447144,1.0,0.594139099121094,0.139759227633476,1.31037068367004,1.59054148197174,11.988697052002,0.0558150969445705,2.0,0.255301415920258,0.0539997443556786,1.0
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.606493055820465,8.90103912353516,0.0482072606682777,1.68058359622955,0.107038088142872,0.937170565128326,2.33999991416931,15.9982604980469,0.0938184633851051,337.751373291016,29.4599990844727,15.0344839096069,0.235021412372589,9.91032886505127,0.0,0.491834759712219,0.196094557642937,8.42163562774658,0.0,11.9962491989136,0.0277777779847383,0.0,0.145740032196045,0.027377737686038,0.0
+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%29,1.01474142074585,9.11466121673584,0.0426576733589172,2.10518312454224,0.107038088142872,1.30994391441345,2.33999991416931,15.9949188232422,0.0878630131483078,435.485992431641,53.1599998474121,22.3889331817627,0.240192621946335,8.98528575897217,1.0,0.650233328342438,0.16689071059227,8.42557334899902,0.0,11.8900003433228,0.0277777779847383,3.0,0.113470673561096,0.0335307456552982,0.0
+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%2C1-2H3,0.666666686534882,9.76204872131348,0.0384317636489868,3.85796165466309,0.312285453081131,2.53094530105591,3.0,15.9989385604858,0.0672890469431877,595.342407226562,46.1500015258789,42.3762092590332,0.837394177913666,1.75804543495178,0.0,1.02304577827454,0.07382932305336,11.9529457092285,0.0,11.8900003433228,0.0548540242016315,0.0,0.222013667225838,0.0733043998479843,0.0
+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%2C1-4H3,0.98559856414795,9.01786708831787,0.0283766184002161,5.05840015411377,0.0,2.90082335472107,3.44000005722046,15.9979372024536,0.168879434466362,583.419555664062,52.5999984741211,51.6626930236816,0.536209285259247,0.599798440933228,2.0,1.02661406993866,0.13330814242363,12.4563493728638,0.0,11.8900003433228,0.0,0.0,0.326952368021011,0.0,0.0
+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%2C1-2H3,1.27614235877991,10.0765161514282,0.0442927740514278,2.87293410301208,0.350732952356339,1.71052324771881,2.77999997138977,14.0040884017944,0.0386319272220135,438.131713867188,52.0400009155273,16.1713123321533,0.0316393189132214,8.4849500656128,0.0,1.19862878322601,0.115643985569477,15.0080585479736,0.0,11.8500003814697,0.0481125228106976,0.0,0.162701234221458,0.0999465584754944,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.288675129413605,6.08470726013184,0.0355875007808208,0.453263133764267,0.0,0.201184466481209,1.78999996185303,15.9959173202515,0.0295267812907696,305.200988769531,26.2999992370605,11.6196556091309,0.272876739501953,4.36751317977905,1.0,0.0580769516527653,0.403482526540756,1.41421353816986,0.0,11.789999961853,0.0,0.0,0.121078833937645,0.0,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.577350258827209,8.44905281066895,0.028698293492198,1.30749583244324,0.16666667163372,0.681525647640228,1.89999997615814,34.9701538085938,1.34552799457843e-10,348.145385742188,0.0,5.21282815933228,0.0509229935705662,23.0271263122559,0.0,0.344206035137177,0.180951297283173,5.65685415267944,0.0,11.9985628128052,0.0277777779847383,0.0,0.443036764860153,0.0629940778017044,0.0
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,6.5732626914978,0.0501980297267437,0.674667656421661,0.0,0.278838753700256,1.67999994754791,14.1130781173706,0.0934039652347565,270.505767822266,38.0499992370605,11.7984838485718,0.0258236769586802,8.21860980987549,0.0,0.0,0.203650787472725,0.0,0.0,11.9989995956421,0.0,1.0,0.126866027712822,0.0,0.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.20412415266037,6.64411687850952,,0.735937893390656,0.102062076330185,0.402544885873795,1.78999996185303,16.0007247924805,,,33.3699989318848,8.47524166107178,0.262317299842834,,0.0,0.126366481184959,,2.82842707633972,0.0,11.9939661026001,0.0277777779847383,0.0,,0.0124225998297334,0.0
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.20412415266037,8.26262950897217,0.0614969953894615,1.24868333339691,0.0,0.759674251079559,1.67999994754791,15.9987030029297,0.180982500314713,232.527572631836,63.9300003051758,18.3781051635742,0.370013624429703,5.132493019104,0.0,0.387170821428299,0.141803056001663,0.0,0.0,11.9963550567627,0.0,0.0,0.315566390752792,0.0,1.0
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,6.6621527671814,0.0348935648798943,0.751585185527802,0.0,0.429388910531998,1.57000005245209,34.9701538085938,0.0708552822470665,375.270568847656,9.22999954223633,11.5016555786133,0.281933844089508,6.24358510971069,0.0,0.0,0.100713536143303,0.0,0.0,11.9985990524292,0.0,0.0,0.132529065012932,0.0,0.0
+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%2C1H3,1.70031785964966,10.6924905776978,0.0514924451708794,4.50429058074951,1.01781952381134,3.43170738220215,2.77999997138977,15.9999418258667,0.0335747338831425,424.449401855469,74.2200012207031,21.7404842376709,0.74701189994812,4.59484910964966,1.0,2.53753423690796,0.103427432477474,18.3096237182617,0.0,11.8999996185303,0.166238144040108,0.0,0.367337614297867,0.245645403862,0.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.788675129413605,8.33725643157959,0.028794439509511,1.28942108154297,0.131445854902267,0.688795149326324,1.67999994754791,34.9688529968262,4.67145582661033e-07,381.511413574219,34.1399993896484,6.048828125,0.082793116569519,18.003927230835,2.0,0.335099399089813,0.246834740042686,5.65685415267944,0.0,11.9989995956421,0.0277777779847383,0.0,0.346048295497894,0.043919637799263,0.0
+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%29,1.23125290870667,12.5015048980713,0.0594728663563728,3.18034100532532,0.541706025600433,2.31329822540283,2.67000007629395,15.9959239959717,0.170854240655899,409.121612548828,65.1800003051758,15.7584838867188,0.301696985960007,6.3824143409729,0.0,1.87801253795624,0.156459599733353,12.3981561660767,0.0,11.8500003814697,0.111510708928108,0.0,0.308728784322739,0.0945532098412514,0.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.743570029735565,9.69633007049561,0.0535787306725979,1.98952960968018,0.310875236988068,1.35858237743378,2.33999991416931,14.0040845870972,0.00158653117250651,317.915649414062,52.0400009155273,9.61207008361816,0.030766174197197,6.80574464797974,0.0,0.897791862487793,0.135505944490433,11.106315612793,0.0,11.8500003814697,0.0481125228106976,0.0,0.404165148735046,0.0796118155121803,0.0
+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%29,1.03745746612549,10.134165763855,0.0358944348990917,2.49326467514038,0.474854648113251,1.73439431190491,1.35000002384186,31.9720726013184,,357.782409667969,144.710006713867,13.9912424087524,0.490651518106461,3.81054401397705,2.0,0.842595636844635,0.258689552545547,6.06319618225098,0.458566069602966,11.9989995956421,0.111281804740429,1.0,,0.113859154284,0.0
+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%29,1.56294882297516,8.95776844024658,0.0521292798221111,2.9039888381958,0.368390560150146,2.15783953666687,1.78999996185303,15.9979333877563,0.12292892485857,285.454467773438,,26.0073127746582,0.753251075744629,5.04212188720703,2.0,1.12242066860199,0.118181943893433,7.64750289916992,0.872871577739716,11.994402885437,0.0500000007450581,0.0,0.204955264925957,0.0781284347176552,2.0
+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%29,1.01474142074585,8.71209526062012,0.0474544912576675,1.58411419391632,0.164266422390938,1.07918167114258,2.11999988555908,15.9982624053955,0.0343695282936096,363.218200683594,67.8399963378906,17.8808975219727,0.29498416185379,6.59210014343262,0.0,0.557734251022339,0.163485750555992,7.18844223022461,0.0,11.9962491989136,0.0240562614053488,0.0,0.116779707372189,0.0344681032001972,0.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.760079681873322,7.89214658737183,0.0717761367559433,1.05158722400665,0.20412415266037,0.572996973991394,1.78999996185303,15.9949169158936,0.00728347897529602,243.059097290039,72.2699966430664,7.42565584182739,0.09298737347126,10.4308443069458,0.0,0.306271016597748,0.206305131316185,5.85380077362061,0.0,11.8500003814697,0.0240562614053488,0.0,0.355384230613708,0.0385360643267632,0.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.622008442878723,7.54720163345337,0.0701298788189888,1.35615253448486,0.330230087041855,0.885225236415863,1.89999997615814,15.996919631958,0.016303401440382,230.127166748047,38.689998626709,10.3912420272827,0.358482718467712,12.1323194503784,0.0,0.418364018201828,0.207999840378761,6.89817905426025,0.0,11.8500003814697,0.0580769516527653,0.0,0.280775666236877,0.058547168970108,0.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.537457466125488,8.81363296508789,0.0415020473301411,1.81702029705048,0.310301214456558,1.23458707332611,2.33999991416931,15.9959192276001,0.0571748502552509,386.795196533203,18.4599990844727,14.7640695571899,0.304060280323029,7.99985551834106,0.0,0.592117011547089,0.162219822406769,8.83114051818848,0.0,11.8500003814697,0.0580769516527653,0.0,0.157725870609283,0.0647992268204689,0.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.46423423290253,8.158766746521,0.0423648618161678,5.09321546554565,0.244929805397987,3.88431334495544,1.67999994754791,16.0169315338135,0.0107141258195043,358.911804199219,69.3899993896484,11.2576560974121,0.229153513908386,4.09258890151978,2.0,2.76216554641724,0.132277294993401,5.85380077362061,0.0,11.9989995956421,0.0735306888818741,0.0,0.313312917947769,0.0750136449933052,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.622008442878723,9.15949249267578,0.0465419292449951,1.773521900177,0.282117545604706,1.20779895782471,2.45000004768372,14.0030794143677,0.000866066780872643,355.981018066406,26.0200004577637,9.17886257171631,0.0153828430920839,9.4139461517334,0.0,0.609116733074188,0.177004963159561,10.6178750991821,0.0,11.8500003814697,0.0518340393900871,0.0,0.286340147256851,0.0737416818737984,0.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.333333343267441,8.1713809967041,0.0428543090820312,1.3380241394043,0.294627815485001,0.860139191150665,2.23000001907349,15.9974184036255,0.0565185844898224,286.872863769531,12.5299997329712,10.6616563796997,0.17878982424736,17.076904296875,0.0,0.331264495849609,0.156108051538467,6.08555364608765,0.0,11.9967775344849,0.087630569934845,0.0,0.24199153482914,0.0826685503125191,0.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.85553574562073,0.0413756333291531,0.0,0.0,0.0,1.57000005245209,19.0001316070557,2.35348296406812e-10,254.824783325195,0.0,4.48262119293213,0.0702685862779617,42.8963813781738,0.0,0.0,0.329684108495712,0.0,0.0,11.9978256225586,0.0,0.0,0.325145691633224,0.0,0.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,3.44887828826904,10.7237062454224,0.021865077316761,2.8702826499939,0.16666667163372,1.92223536968231,3.0,15.9949188232422,0.0911595746874809,515.448547363281,20.2299995422363,26.236967086792,0.0542099289596081,2.48599767684937,0.0,3.04190325737,0.232796147465706,5.11154460906982,0.0,11.8900003433228,0.020833333954215,0.0,0.302158802747726,0.050983615219593,0.0
+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,1.69578456878662,12.4715404510498,0.0410798117518425,5.9295802116394,0.775404095649719,4.77788686752319,3.88000011444092,15.9959268569946,0.00861103180795908,576.539245605469,34.1399993896484,17.2208976745605,0.261925518512726,7.17366075515747,2.0,3.74004077911377,0.126797273755074,39.3146438598633,0.0,11.8500003814697,0.141901090741158,0.0,0.199969783425331,0.263590276241302,0.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.20412415266037,8.34881782531738,0.0397859290242195,1.8014749288559,0.0,0.917309939861298,2.23000001907349,15.9979429244995,0.115723110735416,329.424987792969,20.2299995422363,19.6777267456055,0.0831926763057709,8.51650524139404,0.0,0.402236461639404,0.278763711452484,3.49413561820984,0.0,11.9962921142578,0.0,0.0,0.263893097639084,0.0,0.0
+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%29,1.24098742008209,11.6757907867432,0.0522375404834747,3.92032742500305,0.464726060628891,2.98904967308044,2.55999994277954,15.9949207305908,0.123205281794071,465.126678466797,62.7700004577637,25.8241405487061,0.372330754995346,7.07239151000977,0.0,2.19773721694946,0.12494046241045,12.2722549438477,1.44224953651428,11.8500003814697,0.146298781037331,1.0,0.328253477811813,0.186105743050575,1.0
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.40824830532074,5.55325508117676,0.0999982804059982,0.136718511581421,0.0,0.0,1.12999999523163,15.9979429244995,0.0433529056608677,168.324569702148,82.129997253418,4.14603519439697,0.128116071224213,8.57612895965576,0.0,0.0,0.208636328577995,0.0,0.0,11.9969720840454,0.0,1.0,0.257286339998245,0.0,0.0
+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%2C5-8H2,0.81649661064148,8.2209587097168,0.0463386289775372,2.14869022369385,0.353553384542465,1.22457730770111,2.33999991416931,15.9989681243896,0.029143126681447,422.408050537109,43.5200004577637,22.9688987731934,0.666455984115601,9.08043003082275,0.0,0.359042286872864,0.0680282711982727,10.8086843490601,0.0,11.996711730957,0.0758903026580811,0.0,0.123990185558796,0.0782360136508942,0.0
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.288675129413605,6.63375473022461,0.057433757930994,0.500542044639587,0.0,0.0745356008410454,1.46000003814697,16.0059242248535,0.14722840487957,192.549911499023,46.3300018310547,9.70365619659424,0.191675037145615,14.9524297714233,1.0,0.0430331490933895,0.258777588605881,0.0,0.0,11.9888429641724,0.0,0.0,0.324231773614883,0.0,1.0
+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%29,2.9243700504303,12.8143854141235,0.0354883447289467,4.41410636901855,0.230348020792007,2.95358514785767,2.00999999046326,31.9751644134521,0.038034476339817,424.773895263672,111.059997558594,26.5036907196045,0.327840328216553,2.41375732421875,4.0,2.94812321662903,0.165305271744728,12.1917543411255,0.0,11.9989995956421,0.0486111119389534,0.0,0.260241717100143,0.0879636183381081,0.0
+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,2.37293410301208,13.3603820800781,0.0244131200015545,3.8926100730896,0.262891709804535,2.88878059387207,2.45000004768372,34.9729804992676,0.156978890299797,646.623291015625,0.0,11.9388628005981,0.181655734777451,8.82912158966064,0.0,3.64608716964722,0.265073329210281,15.6241292953491,0.0,11.9985179901123,0.0555555559694767,0.0,0.20881924033165,0.095069095492363,0.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.577350258827209,7.83088684082031,0.0363927260041237,0.0,0.0,0.0,1.46000003814697,34.9701538085938,3.55846685451411e-10,287.732177734375,0.0,3.0264139175415,0.0571735762059689,28.8183193206787,0.0,0.0,0.589040040969849,0.0,0.0,11.998706817627,0.0,0.0,0.390500366687775,0.0,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.760079681873322,8.62907695770264,0.0332404375076294,1.47638130187988,0.20412415266037,0.791878700256348,2.00999999046326,34.9688529968262,0.016690319404006,303.680267333984,26.0200004577637,8.50565624237061,0.0420913361012936,17.1208877563477,0.0,0.5552698969841,0.201653018593788,5.85380077362061,0.0,11.9935121536255,0.0240562614053488,0.0,0.399957120418549,0.0652223899960518,0.0
+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%2C1-2H3,1.18284916877747,11.5337781906128,0.0447197295725346,3.50291633605957,0.262891709804535,2.50871586799622,3.22000002861023,15.9959239959717,0.093001700937748,435.014801025391,40.4599990844727,21.8641395568848,0.112795472145081,9.70297145843506,0.0,1.74711382389069,0.160849094390869,21.1690063476562,0.0,11.8500003814697,0.0555555559694767,0.0,0.197119042277336,0.0526229776442051,0.0
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.20412415266037,8.53838157653809,0.0600120089948177,1.40083742141724,0.0721687823534012,0.86118358373642,2.11999988555908,14.0040817260742,0.0693936869502068,347.788360595703,38.0499992370605,11.7984838485718,0.0290365051478148,7.15169715881348,0.0,0.255742847919464,0.15732116997242,4.44554471969604,0.0,11.8500003814697,0.0320750139653683,1.0,0.142459079623222,0.0226804614067078,0.0
+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%29,1.00306725502014,10.1422071456909,0.0484327897429466,2.7032482624054,0.666987478733063,1.87449431419373,2.23000001907349,14.0060968399048,0.00937202572822571,372.567749023438,52.0099983215332,14.8920698165894,0.212104231119156,7.40123796463013,0.0,1.38907468318939,0.164234414696693,9.65257549285889,0.63245552778244,11.8500003814697,0.114389039576054,1.0,0.273464620113373,0.155846387147903,1.0
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,2.0,6.1619930267334,,0.0,0.0,0.0,0.910000026226044,31.972827911377,,,82.9800033569336,8.66241359710693,0.269426554441452,,2.0,0.0,,0.0,0.0,15.9933319091797,0.0,0.0,,0.0,0.0
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.288675129413605,7.23639535903931,0.0333748236298561,1.10311305522919,0.0,0.509152948856354,1.89999997615814,16.0059261322021,0.0482883043587208,403.650115966797,32.6699981689453,18.24289894104,0.242558270692825,15.3343801498413,1.0,0.0743570029735565,0.255643248558044,0.0,1.0,11.9886617660522,0.0,0.0,0.105683207511902,0.0,1.0
+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%29,2.64185523986816,10.5796794891357,0.0494611598551273,4.06349086761475,0.0,2.74918270111084,2.55999994277954,15.9979467391968,0.167293727397919,573.369873046875,176.740005493164,46.4598655700684,0.726246118545532,3.1786093711853,1.0,1.58059680461884,0.0652237832546234,12.0357456207275,0.0,11.9932918548584,0.0,1.0,0.230490028858185,0.0,0.0
+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,1.35512804985046,12.3823804855347,0.0277407374233007,3.71812534332275,0.262891709804535,2.65753102302551,2.55999994277954,34.9720077514648,0.139910772442818,572.456604003906,0.0,12.6120700836182,0.148104220628738,7.88178586959839,0.0,2.2754955291748,0.171152427792549,17.8274536132812,0.0,11.9985179901123,0.0555555559694767,0.0,0.211355969309807,0.095069095492363,0.0
+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,2.65470051765442,13.8308811187744,0.0358079709112644,4.25868463516235,0.25,2.78280520439148,2.33999991416931,34.9729804992676,0.143053248524666,566.261413574219,20.2299995422363,11.9388628005981,0.276212781667709,4.4883828163147,,4.27517080307007,0.225426197052002,12.3619976043701,0.0,11.9985179901123,0.0555555559694767,0.0,0.245100021362305,0.0907718539237976,0.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.879652798175812,7.2362585067749,0.0370988547801971,0.643270075321198,0.0,0.199653878808022,0.800000011920929,16.0169334411621,0.183515906333923,323.202056884766,102.690002441406,7.68003511428833,0.157858401536942,10.1881771087646,3.0,0.147634759545326,0.231578692793846,0.0,2.37841415405273,11.9989995956421,0.0,1.0,0.306147426366806,0.0,1.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.946923434734344,8.28582668304443,0.0441764742136002,2.88193941116333,0.174230858683586,2.16484761238098,1.46000003814697,34.970157623291,0.124202348291874,416.050354003906,51.3800010681152,30.232105255127,0.477108985185623,3.94949984550476,1.0,1.35477447509766,0.242115512490273,0.0,0.5,11.9985513687134,0.0433229357004166,1.0,0.360727339982986,0.0699819251894951,1.0
+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%2C1H3,0.969088971614838,10.4951543807983,0.040356770157814,3.11265015602112,0.731359124183655,2.41198134422302,2.77999997138977,14.0040884017944,0.0365857742726803,407.114807128906,,16.6248989105225,0.0798927396535873,12.1585178375244,0.0,1.78581929206848,0.132862970232964,16.0852966308594,0.0,11.8500003814697,0.136147990822792,0.0,0.37129420042038,0.220315843820572,0.0
+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%29,2.4018611907959,,0.0516897328197956,1.92536985874176,0.322104275226593,1.20938873291016,1.01999998092651,,0.126480609178543,265.878204345703,,26.275276184082,0.675445020198822,0.80312305688858,3.0,0.86339420080185,0.232512667775154,2.94168281555176,0.81649661064148,,0.0621898733079433,0.0,0.296326994895935,0.0674257501959801,0.0
+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%29,2.27563285827637,10.5890645980835,0.0402486957609653,4.77017259597778,0.422605067491531,3.36330151557922,2.77999997138977,34.9688529968262,0.113414518535137,404.778717041016,116.419998168945,25.2497253417969,0.726965606212616,2.96670508384705,2.0,2.40507578849792,0.11162219196558,17.8811626434326,0.0,11.9966526031494,0.0709505453705788,0.0,0.232710987329483,0.132178902626038,0.0
+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%2C1-4H3,2.29183745384216,9.65967178344727,0.0378215573728085,3.33365607261658,0.100592233240604,2.01282811164856,2.45000004768372,34.9693794250488,0.097586952149868,602.398742675781,63.9700012207031,35.6897621154785,0.528229415416718,3.28033018112183,1.0,1.62129259109497,0.182491928339005,7.09485530853271,0.0,11.9985160827637,0.0277777779847383,0.0,0.170014157891273,0.0252291187644005,0.0
+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%29,0.288675129413605,11.2368860244751,0.050292681902647,0.597033798694611,0.0,0.0577350258827209,1.35000002384186,31.9720726013184,0.0724736452102661,484.167297363281,32.6699981689453,24.3476905822754,0.532035827636719,0.906701743602753,2.0,0.0577350258827209,0.0990271121263504,4.65844440460205,2.17434787750244,11.8500003814697,0.0,3.0,0.203084394335747,0.0,1.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.20412415266037,8.29837989807129,0.0333030298352242,1.03527474403381,0.0721687823534012,0.589121699333191,2.33999991416931,12.1500825881958,1.92086971328997e-10,356.748992919922,0.0,8.74565601348877,0.0,4.93143606185913,0.0,0.174792468547821,0.130218967795372,3.96540641784668,0.0,11.8500003814697,0.0320750139653683,0.0,0.294890582561493,0.0185185186564922,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.577350258827209,3.71501851081848,0.0262841023504734,0.0,0.0,0.0,1.24000000953674,16.0168685913086,0.110716313123703,243.662460327148,34.1399993896484,4.53562116622925,0.087612047791481,26.3144702911377,2.0,0.0,0.333176523447037,0.0,0.0,11.9999990463257,0.0,0.0,0.272204846143723,0.0,0.0
+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%29,1.03745746612549,9.89373207092285,,2.43306875228882,0.474854648113251,1.69454097747803,1.46000003814697,31.9720726013184,,,132.679992675781,13.5580348968506,0.50411731004715,,2.0,0.831232190132141,,6.43187379837036,0.338061690330505,11.9989995956421,0.107108667492867,0.0,,0.114507332444191,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,5.50450658798218,0.0540177188813686,0.20412415266037,0.0,0.0,1.46000003814697,14.113076210022,0.166609719395638,237.047958374023,38.0499992370605,7.42565584182739,0.0258971359580755,8.76993560791016,0.0,0.0,0.241393774747849,0.0,0.0,11.9989995956421,0.0,1.0,0.178847908973694,0.0,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.760079681873322,8.88063430786133,0.0548395365476608,1.3642612695694,0.20412415266037,0.679777145385742,1.78999996185303,34.9688529968262,0.00257976679131389,301.908508300781,52.0400009155273,6.75244903564453,0.0609119385480881,7.74248600006104,0.0,0.458181768655777,0.149083182215691,5.85380077362061,0.0,11.8500003814697,0.0240562614053488,0.0,0.369963467121124,0.0550550147891045,0.0
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.20412415266037,8.30350685119629,0.041681807488203,1.495081782341,0.0,0.941751778125763,1.46000003814697,34.9710578918457,0.122840777039528,438.745666503906,27.6900005340576,19.0332775115967,0.694509625434875,3.0077657699585,0.0,0.250215739011765,0.0990718379616737,2.80488777160645,0.0,11.9985628128052,0.0,0.0,0.351065188646317,0.0,0.0
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.901047587394714,8.52332019805908,0.052952766418457,1.31430613994598,0.142258897423744,0.773613035678864,2.00999999046326,15.9979438781738,0.0476605817675591,249.147018432617,56.1100006103516,11.5920696258545,0.139927044510841,10.6758546829224,0.0,0.347525507211685,0.197282612323761,6.29469060897827,0.0,11.9962921142578,0.0277777779847383,1.0,0.165720745921135,0.0416666679084301,0.0
+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%2C1H3,0.810617208480835,8.78825092315674,0.0449770465493202,2.25419449806213,0.236435204744339,1.37216150760651,2.45000004768372,15.9949197769165,0.0862571820616722,453.759643554688,59.9700012207031,16.787691116333,0.239372387528419,3.53209638595581,0.0,0.570058226585388,0.097555711865425,9.66111278533936,0.0,11.8500003814697,0.0561312772333622,0.0,0.170088425278664,0.0488124862313271,0.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,6.16513395309448,0.051033116877079,0.462910056114197,0.0,0.262445330619812,1.35000002384186,34.9701538085938,0.145255610346794,296.643280029297,9.22999954223633,7.12882804870605,0.28129854798317,12.9270191192627,0.0,0.0,0.240013495087624,0.0,0.0,11.998706817627,0.0,0.0,0.216235861182213,0.0,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.402368932962418,8.39600563049316,0.0642304793000221,1.07360363006592,0.0589255653321743,0.586622178554535,1.67999994754791,15.9949178695679,0.040180429816246,260.862152099609,68.0100021362305,8.61044883728027,0.230345711112022,10.1559009552002,1.0,0.250304788351059,0.230724766850471,4.29827976226807,0.0,11.8500003814697,0.0248451996594667,1.0,0.212848737835884,0.0124225998297334,0.0
+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%2C1-3H3,1.35956633090973,12.8652935028076,0.0381019562482834,4.7902660369873,0.22488921880722,3.34842014312744,4.09999990463257,15.9949216842651,0.0639764741063118,725.284790039062,12.4700002670288,35.5990028381348,0.246040821075439,2.09810042381287,0.0,1.96607422828674,0.0467898212373257,29.4478054046631,0.0,11.9932527542114,0.0919278040528297,0.0,0.126888826489449,0.0573041327297688,1.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.5,12.6744661331177,0.0,2.89285707473755,0.0,0.0,1.01999998092651,34.9739570617676,0.284946382045746,304.742858886719,0.0,2.51999998092651,0.292480915784836,8.48928165435791,0.0,2.47959184646606,0.5,0.0,0.0,11.998706817627,0.0,0.0,0.284958332777023,0.0,0.0
+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%29,1.03745746612549,10.1661405563354,0.0482046045362949,2.77505731582642,0.323895931243896,1.85767018795013,1.67999994754791,31.9720726013184,0.0740418061614037,424.626800537109,125.0,15.9944839477539,0.174915611743927,0.441576570272446,2.0,0.959335803985596,0.104883171617985,9.28654956817627,0.288675129413605,11.9989995956421,0.106834717094898,2.0,0.21021443605423,0.114541046321392,0.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,1.27614235877991,10.0137023925781,0.0606952048838139,2.50690865516663,0.350732952356339,1.50863575935364,2.33999991416931,14.0060987472534,0.00211682007648051,395.355102539062,104.080001831055,12.6648979187012,0.0679397881031036,4.4704065322876,0.0,0.945904433727264,0.0829052925109863,15.0080585479736,0.0,11.8500003814697,0.0481125228106976,0.0,0.196247175335884,0.0796118155121803,0.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.577350258827209,9.64176177978516,0.0297142062336206,0.0,0.0,0.0,1.24000000953674,78.9185180664062,0.225765258073807,268.721710205078,0.0,3.22320699691772,0.129209727048874,24.3019962310791,0.0,0.0,0.710292398929596,0.0,0.0,11.9998188018799,0.0,0.0,0.381421357393265,0.0,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.636082768440247,7.89644336700439,0.0333363898098469,1.28186655044556,0.107038088142872,0.780607521533966,1.78999996185303,16.0169315338135,0.0310423951596022,335.7783203125,43.3699989318848,10.8244485855103,0.21725906431675,4.63512086868286,2.0,0.409329682588577,0.201315388083458,4.29827976226807,0.0,11.9989995956421,0.0277777779847383,0.0,0.391171395778656,0.0237628296017647,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.402368932962418,7.8891978263855,0.0539235919713974,1.13892531394958,0.142258897423744,0.666426181793213,2.00999999046326,15.9949169158936,0.0148711642250419,308.921325683594,35.25,11.0948629379272,0.170042678713799,5.13670444488525,0.0,0.317625373601913,0.148024991154671,4.29827976226807,0.0,11.9935121536255,0.0277777779847383,0.0,0.378542900085449,0.027377737686038,0.0
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.70412415266037,8.10157012939453,0.0820640549063683,1.29851746559143,0.107038088142872,0.709029912948608,1.78999996185303,15.9982604980469,0.00221284432336688,215.936264038086,75.3499984741211,8.3836555480957,0.209689497947693,7.11995267868042,1.0,0.320082038640976,0.230241656303406,7.06555128097534,0.0,11.996319770813,0.0277777779847383,1.0,0.210304692387581,0.0277777779847383,0.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,2.0,10.4394407272339,0.0572325848042965,0.0,0.0,0.0,1.12999999523163,34.9720077514648,0.333317667245865,406.88232421875,0.0,1.67999994754791,0.175556600093842,23.1472549438477,0.0,0.0,1.0,0.0,0.0,11.999472618103,0.0,0.0,0.333335429430008,0.0,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,5.4162769317627,0.0484885014593601,0.744016945362091,0.0,0.439826399087906,1.67999994754791,15.9977836608887,0.167843416333199,203.961395263672,18.4599990844727,12.5776557922363,0.363465756177902,11.4912214279175,0.0,0.0,0.093886747956276,0.0,0.0,11.9969358444214,0.0416666679084301,0.0,0.294400840997696,0.0,0.0
+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%2C1H3,1.60959541797638,10.3780612945557,0.0424479320645332,3.8482723236084,0.182469829916954,2.60223650932312,2.89000010490417,15.9997510910034,0.0662557631731033,397.189117431641,,27.8825531005859,0.50238025188446,6.39246702194214,2.0,1.20248794555664,0.152121692895889,19.1938896179199,0.0,11.9966630935669,0.020833333954215,0.0,0.387968778610229,0.0410786978900433,0.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.27614235877991,10.3384552001953,0.0428596548736095,2.98888921737671,0.350732952356339,1.7744802236557,2.33999991416931,34.970157623291,0.000728258048184216,433.422637939453,52.0400009155273,10.4520702362061,0.0893483683466911,5.13477373123169,0.0,1.27869057655334,0.10936301201582,15.0080585479736,0.0,11.9985237121582,0.0481125228106976,0.0,0.166093170642853,0.106388509273529,0.0
+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%29,1.09929239749908,10.248104095459,0.0475518777966499,4.12279510498047,0.713029801845551,3.3086109161377,2.23000001907349,14.0089273452759,0.152370512485504,367.613891601562,53.7000007629395,25.1641407012939,0.229020684957504,0.798546552658081,0.0,2.4375958442688,0.143753379583359,9.28120708465576,1.0,11.994402885437,0.20159113407135,2.0,0.188832223415375,0.365496009588242,1.0
+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,1.21099770069122,11.0158023834229,0.0334834232926369,4.60851097106934,0.671063303947449,3.50982856750488,3.88000011444092,12.1503047943115,1.62174202955612e-07,535.3330078125,0.0,15.3048982620239,0.0,0.974943101406097,0.0,2.2973108291626,0.0722237750887871,33.9523429870605,0.0,11.8500003814697,0.118055552244186,0.0,0.190948471426964,0.20096743106842,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.577350258827209,10.7978801727295,0.010512113571167,0.0,0.0,0.0,1.24000000953674,78.91943359375,0.240091681480408,236.634582519531,0.0,4.09320688247681,0.113729648292065,26.8186893463135,0.0,0.0,0.706184029579163,0.0,0.0,11.9998188018799,0.0,0.0,0.362182378768921,0.0,0.0
+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,1.35069239139557,10.1118154525757,0.0513700172305107,3.02830338478088,0.462436646223068,2.20604062080383,2.55999994277954,15.9979286193848,3.42347561854695e-07,331.322967529297,74.5999984741211,10.6616563796997,0.366812855005264,8.20955753326416,2.0,1.68299055099487,0.138346612453461,16.0331611633301,0.0,11.8999996185303,0.0637375190854073,0.0,0.284747153520584,0.116054050624371,0.0
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,5.16938781738281,0.094765916466713,0.169946223497391,0.0,0.0596284791827202,1.24000000953674,15.9982585906982,2.56254907071707e-07,152.293258666992,65.1800003051758,5.69282817840576,0.233150854706764,14.9809808731079,0.0,0.0,0.227760478854179,0.0,0.0,11.9966878890991,0.0,0.0,0.117234393954277,0.0,0.0
+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%2C1-4H3,1.52578341960907,10.0454006195068,0.0390396527945995,3.34475517272949,0.19245009124279,2.01914501190186,3.0,14.0095205307007,0.0618788823485374,554.463439941406,30.3299999237061,26.9173469543457,0.196440890431404,6.54332399368286,0.0,1.38528668880463,0.147186368703842,15.6241292953491,0.0,11.9933195114136,0.0555555559694767,0.0,0.122354030609131,0.0526229776442051,2.0
+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%29,0.81649661064148,8.43958759307861,0.0378677658736706,1.43862783908844,0.117851130664349,0.970399975776672,2.23000001907349,15.9982614517212,0.0313366018235683,354.085021972656,41.8199996948242,17.4476909637451,0.27417328953743,9.68125534057617,0.0,0.388213247060776,0.200870364904404,6.74402570724487,0.0,11.9962491989136,0.0277777779847383,0.0,0.0871206000447273,0.0237628296017647,0.0
+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%29,1.10490465164185,10.7663288116455,0.0430203080177307,3.45891118049622,0.691662490367889,2.86462330818176,2.45000004768372,14.0050926208496,0.135386794805527,417.839630126953,,17.7181053161621,0.134582966566086,9.0620288848877,0.0,2.31747794151306,0.164105772972107,10.8581981658936,0.0,11.8999996185303,0.163430035114288,2.0,0.358363717794418,0.286269396543503,0.0
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.288675129413605,6.94813776016235,0.0572035275399685,0.61719936132431,0.0,0.310903519392014,1.57000005245209,16.0059261322021,0.114524766802788,230.761276245117,46.3300018310547,11.8900699615479,0.191603675484657,15.4312305450439,1.0,0.104964628815651,0.241918325424194,0.0,0.0,11.988787651062,0.0,0.0,0.190252259373665,0.0,1.0
+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%29,1.1969233751297,8.48798274993896,0.0609158016741276,1.82003450393677,0.385379761457443,1.13094091415405,1.46000003814697,15.9979305267334,0.0378431752324104,357.965667724609,116.099998474121,13.8336563110352,0.384612798690796,1.73718571662903,2.0,0.467215806245804,0.152077406644821,6.47436809539795,0.28571429848671,11.9944725036621,0.0665981099009514,2.0,0.15536330640316,0.0508730337023735,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.577350258827209,8.33563137054443,0.0468066595494747,1.12198138237,0.16666667163372,0.588768482208252,1.89999997615814,34.9688529968262,0.00166071439161897,328.918426513672,26.0200004577637,6.31924200057983,0.0410009883344173,10.9352178573608,,0.259733587503433,0.210716232657433,5.65685415267944,0.0,11.8500003814697,0.0277777779847383,0.0,0.353258341550827,0.0475345477461815,
+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%29,2.55978560447693,12.252366065979,0.0389411970973015,3.54459095001221,0.226860836148262,2.42661547660828,1.78999996185303,34.9688529968262,,395.637847900391,131.009994506836,21.7952766418457,0.647244513034821,10.887020111084,3.0,2.07565832138062,0.210690677165985,11.0896501541138,0.0,11.9989995956421,0.0486111119389534,1.0,,0.0764097943902016,0.0
+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%29,1.50754058361053,9.48136520385742,0.0498022437095642,2.57810139656067,0.302046418190002,1.63689124584198,2.55999994277954,16.0060291290283,0.0624799281358719,468.088775634766,74.0500030517578,19.3361053466797,0.322217762470245,4.03038549423218,1.0,0.785671353340149,0.139373287558556,12.8350505828857,0.0,11.9884796142578,0.0518340393900871,1.0,0.216037333011627,0.0709469616413116,0.0
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.61237245798111,8.34313201904297,0.047523844987154,1.12059366703033,0.0721687823534012,0.658139884471893,2.00999999046326,15.9949178695679,0.0749068483710289,327.975891113281,44.6199989318848,11.5920696258545,0.113381020724773,11.9119262695312,0.0,0.170000374317169,0.225571036338806,3.58146524429321,0.0,11.8500003814697,0.0320750139653683,1.0,0.18442939221859,0.0160375069826841,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,7.25531339645386,0.0252279248088598,0.701189160346985,0.0,0.377964466810226,1.67999994754791,34.9701538085938,0.0813966244459152,299.325897216797,0.0,7.39924192428589,0.0981695801019669,26.5131645202637,0.0,0.0,0.142974570393562,0.0,0.0,11.9985990524292,0.0,0.0,0.155772283673286,0.0,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.5,7.38454151153564,0.0316893942654133,0.967012107372284,0.0589255653321743,0.549710214138031,1.78999996185303,15.9959182739258,4.43695398644195e-07,330.674713134766,34.1399993896484,6.72203493118286,0.0571355521678925,11.4956359863281,,0.16965363919735,0.254047274589539,3.04182171821594,0.0,11.8500003814697,0.0320750139653683,,0.3630530834198,0.0143443830311298,
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.952529728412628,9.41702556610107,0.0427938438951969,1.77611458301544,0.222222223877907,1.35156226158142,1.67999994754791,34.9710578918457,1.15544263046274e-09,320.834716796875,20.2299995422363,4.53962087631226,0.150273352861404,13.1701259613037,,1.26715743541718,0.286295801401138,5.11154460906982,0.0,11.9985628128052,0.020833333954215,,0.427786469459534,0.0801852867007256,
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.666666686534882,9.79723739624023,0.00874211173504591,1.28571426868439,0.0,0.0,1.24000000953674,34.9720077514648,1.52579782142226e-10,258.532135009766,0.0,1.67999994754791,0.134521722793579,16.0765762329102,0.0,0.0,0.5,0.0,0.0,11.998706817627,0.0,0.0,0.431940317153931,0.0,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,2.0,6.86031246185303,0.0376673489809036,0.0,0.0,0.0,1.78999996185303,15.9979419708252,0.224292248487473,289.972564697266,20.2299995422363,10.9320697784424,0.0706992447376251,23.3549251556396,0.0,0.0,0.421008199453354,0.0,0.0,11.9964618682861,0.0,0.0,0.379644095897675,0.0,0.0
+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%29,2.87827062606812,10.2970247268677,0.0321619212627411,3.6277871131897,0.611966192722321,1.9515814781189,2.33999991416931,34.9698524475098,0.0765315592288971,518.601806640625,46.5299987792969,19.0188980102539,0.428459763526917,3.55377244949341,1.0,2.13516902923584,0.198114201426506,8.66465663909912,0.0,11.9885129928589,0.363080412149429,0.0,0.127522051334381,0.332137167453766,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.288675129413605,5.23300647735596,0.0698486790060997,0.569235920906067,0.0,0.0833333358168602,1.57000005245209,15.9977836608887,0.137933522462845,186.669342041016,26.2999992370605,7.24682807922363,0.279180258512497,18.6456928253174,1.0,0.0,0.454169511795044,1.41421353816986,0.0,11.9970207214355,0.0,0.0,0.325882494449615,0.0,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.288675129413605,6.59975957870483,0.09063059091568,0.566941738128662,0.0,0.309359222650528,1.24000000953674,14.1031160354614,0.0637283846735954,232.601226806641,59.939998626709,7.21924209594727,0.143685355782509,16.4829616546631,0.0,0.0662912577390671,0.196890890598297,0.5,0.0,11.9989995956421,0.0220970865339041,3.0,0.318571895360947,0.0,0.0
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,1.30215513706207,10.958890914917,0.0282931737601757,3.46485090255737,0.0,2.50234699249268,2.00999999046326,34.970157623291,0.126658529043198,525.904602050781,45.6100006103516,24.6425189971924,0.270436882972717,5.53410339355469,1.0,2.7196581363678,0.25451523065567,2.78708958625793,0.0,11.9985313415527,0.0,0.0,0.236957862973213,0.0,1.0
+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%29,1.69999074935913,11.4962892532349,0.0429532080888748,4.48858690261841,0.348461717367172,3.10524916648865,2.23000001907349,34.9688529968262,0.087375819683075,491.419342041016,99.0199966430664,25.9757251739502,0.461895674467087,2.81120753288269,1.0,2.05324554443359,0.139542371034622,10.0409135818481,0.0,11.8900003433228,0.0535190440714359,2.0,0.256482988595963,0.141539007425308,0.0
+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%2C1-3H3,1.3896895647049,11.7221927642822,0.0389496088027954,3.40756368637085,0.102062076330185,2.13865041732788,3.0,15.9949197769165,0.130093887448311,551.811157226562,,29.2665538787842,0.346744775772095,0.0,0.0,1.75660884380341,0.0930694490671158,8.09352588653564,0.16666667163372,11.9883184432983,0.0569202154874802,0.0,0.336186587810516,0.0284601077437401,1.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.20412415266037,8.31212997436523,0.0402441471815109,1.18570220470428,0.0721687823534012,0.635264992713928,1.89999997615814,34.9693794250488,0.0442223772406578,340.696411132812,,8.29924201965332,0.128436282277107,13.2856111526489,0.0,0.237054884433746,0.155686259269714,3.49413561820984,0.0,11.9985628128052,0.0248451996594667,0.0,0.283414274454117,0.0175682101398706,0.0
+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%29,0.992799282073975,10.1447868347168,0.0420353189110756,2.06448912620544,0.232307806611061,1.3185099363327,1.24000000953674,31.9720726013184,0.0533802472054958,327.735382080078,131.570007324219,16.0148620605469,0.306486457586288,7.17715406417847,2.0,0.679357886314392,0.160020217299461,2.22550916671753,0.721124768257141,11.9989995956421,0.0748838111758232,2.0,0.224751025438309,0.0663094148039818,0.0
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.952529728412628,9.51022052764893,0.0445000343024731,1.726802110672,0.222222223877907,1.10784435272217,1.67999994754791,34.9701538085938,0.00209958082996309,325.166076660156,52.0400009155273,6.07924222946167,0.0922358259558678,12.9246845245361,0.0,1.07965326309204,0.138910114765167,5.11154460906982,0.0,11.9985628128052,0.020833333954215,0.0,0.311918139457703,0.0713018178939819,0.0
+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%2C17H2,0.811611413955688,9.11202049255371,0.046318493783474,2.60123014450073,0.203614637255669,1.63279724121094,2.89000010490417,15.9959239959717,0.00319955265149474,489.030456542969,52.3199996948242,18.6121044158936,0.295175641775131,1.62378311157227,1.0,0.646886765956879,0.194654867053032,12.5101585388184,0.0,11.8500003814697,0.0598527938127518,0.0,0.126646891236305,0.0484449155628681,0.0
+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%2C4-5H2,1.04994332790375,10.2320804595947,0.0282470490783453,3.05057907104492,0.563661098480225,2.39064002037048,2.45000004768372,15.995922088623,0.0437401346862316,461.004943847656,34.1399993896484,13.2812767028809,0.0636431500315666,7.41628170013428,2.0,1.71307837963104,0.196880087256432,15.7143325805664,0.0,11.8500003814697,0.148308381438255,0.0,0.399839133024216,0.219811335206032,0.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,1.53326976299286,11.3674831390381,0.0376464314758778,8.24663734436035,0.300349175930023,4.28214693069458,1.01999998092651,31.9742698669434,0.119144544005394,466.980865478516,,30.8576908111572,0.716129004955292,3.34770512580872,1.0,4.73431158065796,0.162674844264984,0.81649661064148,1.0,11.9985847473145,0.120451420545578,1.0,0.187391117215157,0.159559890627861,1.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.98559856414795,10.9992933273315,0.0500417314469814,3.01163721084595,0.284517794847488,2.02431726455688,2.45000004768372,31.9720726013184,0.0537110604345798,435.201690673828,77.3399963378906,14.078483581543,0.0403576269745827,10.777214050293,0.0,1.01845073699951,0.117761731147766,12.3619976043701,0.0,11.8500003814697,0.0555555559694767,0.0,0.123573496937752,0.100116394460201,0.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.926776707172394,6.56926965713501,0.0273438170552254,2.61653876304626,0.0,1.3947879076004,2.23000001907349,30.973762512207,0.0694835484027863,536.801330566406,54.5699996948242,43.7025871276855,0.550389409065247,0.888967394828796,1.0,0.3820461332798,0.299379050731659,0.0,0.0,11.8900003433228,0.0,0.0,0.238243371248245,0.0,0.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.622008442878723,8.57438373565674,0.0534730888903141,1.79486393928528,0.282117545604706,1.22033607959747,2.23000001907349,15.9977855682373,0.0332370921969414,256.529663085938,26.2999992370605,11.6196556091309,0.244870468974113,7.23567485809326,1.0,0.569400668144226,0.340491086244583,8.44211196899414,0.0,11.9967565536499,0.0532932952046394,0.0,0.296813607215881,0.0708615332841873,0.0
+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%29,1.08377695083618,8.88825702667236,0.0729190781712532,1.4178307056427,0.184195280075073,0.811644434928894,2.00999999046326,15.9979238510132,0.095844991505146,169.043045043945,77.7600021362305,9.70365619659424,0.318831235170364,7.00632524490356,1.0,0.371276557445526,0.191587507724762,9.3907413482666,0.0,11.8500003814697,0.0240562614053488,0.0,0.215796753764153,0.0354054644703865,0.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.288675129413605,8.60701370239258,0.0448986813426018,0.956023514270782,0.0,0.597213566303253,1.46000003814697,31.972677230835,0.0656647533178329,248.227996826172,63.189998626709,10.8192415237427,0.155081227421761,4.94070672988892,0.0,0.224999994039536,0.206047922372818,1.0,0.0,11.9985771179199,0.0750000029802322,1.0,0.284566789865494,0.0,0.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.577350258827209,6.41464805603027,0.08455840498209,0.628162145614624,0.16666667163372,0.33919283747673,1.46000003814697,15.9959182739258,2.81126188994563e-09,122.343696594238,66.2399978637695,7.01282787322998,0.276294201612473,11.5607318878174,0.0,0.108120687305927,0.249284565448761,2.14913988113403,0.0,11.9886379241943,0.0166666675359011,0.0,0.403429180383682,0.01490711979568,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.952529728412628,8.74811363220215,0.0328813493251801,1.73803389072418,0.222222223877907,1.19118571281433,2.33999991416931,14.0030784606934,0.0264298282563686,333.365173339844,26.0200004577637,13.5516910552979,0.0178787317126989,7.70789432525635,0.0,1.12373566627502,0.193095520138741,5.11154460906982,0.0,11.8500003814697,0.020833333954215,0.0,0.442260563373566,0.0745281279087067,0.0
+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%2C1-2H3,1.03025674819946,9.92890167236328,0.0509343855082989,2.82867765426636,0.286596477031708,1.76278209686279,2.89000010490417,15.9959239959717,0.130086913704872,527.676391601562,44.4799995422363,21.756519317627,0.316135227680206,4.73153591156006,0.0,0.850901424884796,0.0884008780121803,15.9827899932861,0.0,11.8500003814697,0.0518340393900871,0.0,0.268588542938232,0.0656057596206665,0.0
+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%2C1H3,1.33241188526154,10.663480758667,0.0367095209658146,3.35151839256287,0.445511013269424,2.3164176940918,2.77999997138977,15.9959230422974,0.0158297754824162,384.092041015625,60.1599998474121,13.2812767028809,0.26698899269104,6.94869804382324,2.0,1.8607474565506,0.153319329023361,15.9953508377075,0.0,11.9933423995972,0.0642361119389534,0.0,0.219509214162827,0.129106134176254,0.0
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,1.65470051765442,10.1373453140259,0.0353192761540413,0.727501928806305,0.0,0.0,1.12999999523163,34.9710578918457,0.148811712861061,183.36848449707,37.2999992370605,3.31120705604553,0.377061873674393,8.30865955352783,1.0,0.311786562204361,0.390266239643097,0.0,0.0,11.998706817627,0.0,0.0,0.248667925596237,0.0,0.0
+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%2C21-22H2,1.47713649272919,12.5848503112793,0.0560946017503738,3.57229280471802,0.394337564706802,2.43646693229675,3.22000002861023,14.0051031112671,0.0763059481978416,517.054931640625,75.8899993896484,17.264518737793,0.0644989758729935,4.30144262313843,0.0,1.43117260932922,0.122992366552353,27.5189113616943,0.0,11.8500003814697,0.0833333358168602,0.0,0.435199052095413,0.087630569934845,0.0
+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%2C2H3,2.3372950553894,12.049786567688,0.0359461233019829,7.59232664108276,1.06862235069275,6.30407047271729,3.44000005722046,15.995924949646,0.0923905074596405,567.256652832031,37.2999992370605,29.3813819885254,0.214740142226219,3.46174025535583,1.0,7.44281673431396,0.154402643442154,21.3989067077637,0.0,11.8900003433228,0.367199093103409,0.0,0.18258236348629,0.756417214870453,0.0
+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%29,5.53934621810913,12.9514112472534,0.0511205568909645,8.55436515808105,0.787201344966888,5.8026647567749,3.22000002861023,31.9730758666992,0.00349796004593372,975.701110839844,294.459991455078,44.7465896606445,0.799734055995941,1.43583297729492,5.0,4.06293201446533,0.0689190328121185,39.8838005065918,0.0,11.8500003814697,0.147771224379539,1.0,0.0804443135857582,0.211281001567841,0.0
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,6.13325881958008,0.0503006763756275,0.394337564706802,0.0,0.144337564706802,1.57000005245209,14.1130771636963,0.068588100373745,313.351043701172,38.0499992370605,9.61207008361816,0.0258238483220339,17.614429473877,0.0,0.0,0.2207190990448,0.0,0.0,11.9989995956421,0.0,1.0,0.140045076608658,0.0,0.0
+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%29,2.51230525970459,11.6217594146729,0.0478622615337372,4.34638118743896,0.32819864153862,2.77875185012817,2.33999991416931,31.9720726013184,0.0710484832525253,450.681854248047,,26.3368988037109,0.638088941574097,2.53132963180542,4.0,1.64263105392456,0.121322743594646,16.0254917144775,0.0,11.9883060455322,0.0766792371869087,2.0,0.303985953330994,0.0830052196979523,0.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.735702276229858,9.04888343811035,0.0585062392055988,1.96140730381012,0.301472395658493,1.23318195343018,2.23000001907349,15.996922492981,0.0928386524319649,315.099670410156,38.689998626709,14.7640695571899,0.38530245423317,8.20064449310303,0.0,0.697288453578949,0.163438007235527,9.72190475463867,0.0,11.8500003814697,0.0580769516527653,0.0,0.186269327998161,0.061677772551775,0.0
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.40824830532074,8.55247211456299,0.0440363995730877,2.02333879470825,0.117851130664349,1.1988707780838,2.11999988555908,34.970157623291,0.0913077592849731,463.366424560547,18.4599990844727,17.7904834747314,0.456876963376999,4.39625644683838,0.0,0.393802672624588,0.116886273026466,7.88308000564575,0.0,11.9985313415527,0.0277777779847383,0.0,0.114118330180645,0.039283711463213,0.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.40824830532074,7.406005859375,0.022532295435667,0.654653668403625,0.0,0.0,1.78999996185303,34.9693794250488,0.0698222741484642,344.598419189453,0.0,8.07244873046875,0.0280767232179642,34.1819496154785,0.0,0.0,0.290856301784515,1.0,0.0,11.9985990524292,0.0,0.0,0.426768273115158,0.0,0.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,8.54524803161621,0.0166717935353518,1.92857146263123,0.0,0.0,1.46000003814697,78.91943359375,0.153468176722527,251.531295776367,0.0,6.95282793045044,0.0663592517375946,40.5910453796387,0.0,0.0,0.168603703379631,0.0,0.0,11.9989070892334,0.0,0.0,0.302652031183243,0.0,0.0
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,6.8876428604126,0.0497124791145325,0.924667656421661,0.0,0.477062076330185,1.78999996185303,14.1130790710449,0.0930412784218788,330.686889648438,38.0499992370605,13.9848976135254,0.0258236769586802,12.0739212036133,0.0,0.0,0.189083307981491,0.0,0.0,11.9989995956421,0.0,1.0,0.130870893597603,0.0,0.0
+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%2Fh1-5H3,3.18048405647278,11.2567577362061,0.017839577049017,3.19214963912964,0.156742617487907,2.43341207504272,1.78999996185303,15.9999418258667,0.0869796052575111,512.183044433594,102.419998168945,20.1661052703857,0.168144136667252,5.48348951339722,6.0,3.36472344398499,0.136591956019402,0.0,0.0,11.8900003433228,0.015625,0.0,0.356153905391693,0.0600256361067295,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,6.39342927932739,0.0399861261248589,0.666666686534882,0.0,0.38490018248558,2.11999988555908,12.1500539779663,1.68189420723941e-10,259.056243896484,0.0,6.559241771698,0.0,2.26430296897888,,0.0,0.16666667163372,0.0,0.0,11.8500003814697,0.0370370373129845,,0.499992787837982,0.0,
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1.15470051765442,11.6940746307373,0.0105708846822381,5.8567099571228,0.222222223877907,3.38137316703796,1.46000003814697,34.9739570617676,0.173174008727074,374.563720703125,0.0,9.07924175262451,0.298728197813034,8.7852897644043,0.0,6.42127370834351,0.108260042965412,0.0,0.0,11.9985628128052,0.0370370373129845,0.0,0.396150320768356,0.251976311206818,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.760079681873322,8.23973178863525,0.0537040792405605,1.30329406261444,0.20412415266037,0.658956468105316,2.00999999046326,14.0092802047729,0.014116233214736,293.494750976562,52.0400009155273,9.61207008361816,0.0318416431546211,7.97252988815308,0.0,0.428561210632324,0.154730126261711,5.85380077362061,0.0,11.9935121536255,0.0240562614053488,0.0,0.324738591909409,0.0518340393900871,0.0
+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%2C1-2H3,1.00886201858521,11.5755014419556,0.0307674799114466,5.09444665908813,0.310301214456558,3.43199157714844,3.0,31.9720726013184,0.0874073803424835,564.141540527344,54.7400016784668,38.8197975158691,0.386446088552475,4.89492321014404,1.0,1.54764199256897,0.107027642428875,11.2608127593994,0.0,11.8500003814697,0.0580769516527653,0.0,0.328084290027618,0.0647992268204689,0.0
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.538451671600342,9.94457149505615,0.0495666339993477,2.04558372497559,0.190371423959732,1.3776113986969,2.67000007629395,14.003080368042,0.0993565022945404,382.5244140625,26.0200004577637,11.3652772903442,0.0153520172461867,6.67271089553833,0.0,0.707068979740143,0.149490654468536,11.3998241424561,0.0,11.8500003814697,0.0598527938127518,0.0,0.190794363617897,0.0459639020264149,0.0
+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%29,2.69691157341003,11.9616804122925,0.0537951253354549,7.32613372802734,0.494111806154251,4.81914091110229,2.55999994277954,34.969856262207,0.151955053210258,538.978210449219,191.130004882812,42.9474182128906,1.16181898117065,2.77970695495605,1.0,3.98633313179016,0.052032433450222,25.1398105621338,0.907166600227356,11.8500003814697,0.230946183204651,0.0,0.291268318891525,0.307199597358704,1.0
+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%29,1.12200844287872,9.9207592010498,,2.74217414855957,0.435857951641083,1.9956511259079,1.46000003814697,31.9720726013184,,,,13.7644491195679,0.354995012283325,,2.0,1.03887152671814,,5.69378614425659,0.200000002980232,11.9989995956421,0.159856364130974,1.0,,0.137766435742378,0.0
+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%2C1-5H3,5.11469078063965,13.0476455688477,0.0443959720432758,10.4827661514282,1.14778995513916,8.28645133972168,3.76999998092651,15.9999551773071,0.0982768461108208,563.289733886719,118.220001220703,49.0591087341309,0.507839798927307,0.14194455742836,1.0,11.6532392501831,0.0744908526539803,22.0230903625488,0.0,11.8900003433228,0.341478914022446,0.0,0.291894376277924,0.815297961235046,0.0
+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%2C1-3H3,2.08073353767395,9.79938983917236,0.031130239367485,3.33383083343506,0.23848395049572,2.06583952903748,2.89000010490417,34.9688529968262,0.0844996646046638,549.882019042969,35.5299987792969,23.7945194244385,0.454747587442398,1.21193480491638,1.0,1.59116077423096,0.199655324220657,14.4015293121338,0.0,11.8500003814697,0.0555555559694767,0.0,0.13139645755291,0.0706150457262993,0.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,5.9972972869873,0.036975834518671,0.16666667163372,0.0,0.0,1.89999997615814,12.2100191116333,0.0151592334732413,256.701690673828,0.0,6.559241771698,0.0,6.96095895767212,0.0,0.0,0.181896656751633,0.0,0.0,11.789999961853,0.0,0.0,0.302358984947205,0.0,0.0
+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%2C1H3,1.58440625667572,10.7168750762939,0.0350137427449226,3.45024061203003,0.422030478715897,2.50855207443237,2.55999994277954,15.9979314804077,0.0284130647778511,473.761840820312,68.2799987792969,13.0108633041382,0.309093177318573,9.55692577362061,4.0,2.01969695091248,0.161840945482254,15.9953508377075,0.0,11.8500003814697,0.0642361119389534,0.0,0.225652575492859,0.12639494240284,0.0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.333333343267441,8.88276863098145,0.036187756806612,1.65868926048279,0.235702261328697,1.13290584087372,2.55999994277954,12.1501121520996,2.77761480482752e-09,346.175689697266,0.0,8.74565601348877,0.0,1.64641845226288,0.0,0.5,0.125589475035667,8.59655952453613,0.0,11.8500003814697,0.0555555559694767,0.0,0.340376764535904,0.0641500279307365,0.0
+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%2C1-4H3,3.89808940887451,13.2456035614014,0.0498446077108383,7.8988299369812,2.99700427055359,6.18051719665527,3.0,16.0066509246826,0.144339442253113,376.941680908203,118.220001220703,31.5677967071533,0.544784069061279,4.00520467758179,1.0,8.88332939147949,0.0803022682666779,11.5696105957031,0.0,11.9884157180786,0.980714797973633,0.0,0.338004797697067,1.66323065757751,0.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.288675129413605,8.05663394927979,0.0367320366203785,1.5977611541748,0.0,0.834212124347687,2.11999988555908,14.0040817260742,0.0781966373324394,389.179260253906,29.2600002288818,21.8641395568848,0.053813599050045,5.21629667282104,0.0,0.193649172782898,0.164783552289009,0.0,0.0,11.8900003433228,0.0,0.0,0.188743650913239,0.0,1.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.40824830532074,6.00500297546387,0.0754233077168465,0.166267320513725,0.0,0.0,1.35000002384186,16.0059242248535,0.0790164470672607,203.989273071289,46.3300018310547,7.51724195480347,0.195165738463402,17.6485786437988,1.0,0.0,0.275110989809036,0.0,0.0,11.9889097213745,0.0,0.0,0.391211211681366,0.0,1.0
+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%29,0.89516818523407,9.29199504852295,0.0566670894622803,2.52325201034546,0.256364077329636,1.60636961460114,2.11999988555908,14.0094022750854,0.0660733282566071,432.953094482422,,17.7181053161621,0.208152368664742,3.86342787742615,0.0,0.695948123931885,0.127654105424881,7.89757919311523,0.0,11.994402885437,0.0737416818737984,1.0,0.161461070179939,0.0778678804636002,0.0
+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%29,2.18682599067688,10.1191663742065,0.033663671463728,2.29582524299622,0.175366476178169,1.57055389881134,2.33999991416931,34.970157623291,0.160688877105713,416.575347900391,32.5900001525879,14.1852769851685,0.209290400147438,10.09792137146,0.0,1.39513182640076,0.188881888985634,7.49349641799927,0.0,11.9985237121582,0.0240562614053488,0.0,0.214541181921959,0.0665826052427292,0.0
+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%29,1.24845516681671,8.71534633636475,0.0290477313101292,1.72996127605438,0.135508760809898,1.18237721920013,1.89999997615814,16.0169982910156,0.0302734114229679,489.317260742188,75.9599990844727,17.6104831695557,0.342639356851578,8.35179901123047,2.0,0.641410350799561,0.17135551571846,7.18844223022461,0.25,11.9989995956421,0.0240562614053488,0.0,0.137348771095276,0.0313375033438206,0.0
+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%29,0.945705771446228,10.3081569671631,0.044395063072443,3.20450973510742,0.107038088142872,2.29928851127625,2.45000004768372,34.970157623291,0.0440168380737305,459.8642578125,40.5400009155273,24.5489330291748,0.373131155967712,10.6297807693481,1.0,1.05117642879486,0.169248566031456,10.6466913223267,0.0,11.9985179901123,0.0277777779847383,0.0,0.138064563274384,0.0320644564926624,1.0
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.20412415266037,8.47887992858887,0.0298466775566339,1.3057347536087,0.0721687823534012,0.745271801948547,2.11999988555908,34.9693794250488,0.0396863333880901,356.012359619141,0.0,8.07244873046875,0.0492447726428509,23.7192344665527,0.0,0.272154480218887,0.149595350027084,3.96540641784668,0.0,11.9985513687134,0.0320750139653683,0.0,0.31623438000679,0.0226804614067078,0.0
+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%29,1.21379792690277,10.481333732605,0.0431665256619453,2.98564219474792,0.696713507175446,2.21493148803711,2.33999991416931,14.0089292526245,0.0164717547595501,341.094482421875,52.0099983215332,17.078483581543,0.212462276220322,11.8592891693115,0.0,1.87188005447388,0.160922482609749,8.6147813796997,0.63245552778244,11.994384765625,0.109435893595219,1.0,0.319233357906342,0.176788255572319,1.0
+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%29,5.35378885269165,12.0744886398315,0.0398248285055161,11.8547830581665,1.0168741941452,7.91240072250366,4.42999982833862,16.00905418396,0.101262867450714,856.007202148438,,78.5640029907227,1.57845425605774,0.373246014118195,3.0,7.33929777145386,0.0467664711177349,31.4953594207764,1.12468266487122,11.9882774353027,0.15311436355114,1.0,0.229514375329018,0.288151621818542,2.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.666666686534882,8.18281364440918,0.0539634749293327,0.560031235218048,0.0,0.0,1.24000000953674,34.9701538085938,0.16018009185791,156.997695922852,37.2999992370605,3.98441410064697,0.332954734563828,12.8959312438965,1.0,0.0,0.354477733373642,0.0,0.0,11.998706817627,0.0,0.0,0.191932216286659,0.0,0.0
+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%2C16-17H2,1.35105729103088,9.86156463623047,0.0412157885730267,3.19262623786926,0.368390560150146,2.00318169593811,2.45000004768372,34.970157623291,0.103357166051865,460.835052490234,52.0400009155273,12.6384840011597,0.0922558382153511,4.92204761505127,0.0,1.36088800430298,0.102954588830471,15.8385400772095,0.0,11.9985208511353,0.0481125228106976,0.0,0.154352858662605,0.116352938115597,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.577350258827209,5.86555194854736,0.0509193763136864,0.0,0.0,0.0,1.46000003814697,14.113076210022,0.08326106518507,215.087371826172,29.2600002288818,8.74565601348877,0.0596734099090099,10.0696458816528,0.0,0.0,0.263350993394852,0.0,0.0,11.9989995956421,0.0,0.0,0.419728100299835,0.0,1.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,7.03813600540161,0.0338422954082489,1.43566012382507,0.0,0.70710676908493,2.11999988555908,14.0040817260742,0.0599049739539623,404.905029296875,24.0599994659424,21.8641395568848,0.0592663437128067,0.0,0.0,0.0,0.168968960642815,0.0,0.0,11.8900003433228,0.0,2.0,0.228623703122139,0.0,0.0
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.622008442878723,9.53583335876465,0.0495385676622391,2.01780605316162,0.190371423959732,1.30617260932922,2.67000007629395,14.003080368042,0.0308899004012346,397.939819335938,26.0200004577637,11.3652772903442,0.0153829231858253,13.9669036865234,0.0,0.580187559127808,0.150490432977676,11.7084808349609,0.0,11.8500003814697,0.0598527938127518,0.0,0.160541176795959,0.0459639020264149,0.0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.40824830532074,8.7640151977539,0.0344518646597862,1.04978132247925,0.0,0.0,1.35000002384186,34.9710578918457,0.257617741823196,360.982208251953,0.0,4.53962087631226,0.152642473578453,25.2306060791016,0.0,0.0,0.390548408031464,1.0,0.0,11.998706817627,0.0,0.0,0.258661717176437,0.0,0.0
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.20412415266037,7.42852210998535,0.0256423726677895,1.69792556762695,0.0,1.13564145565033,1.78999996185303,15.9949169158936,0.167759627103806,362.370574951172,32.6699981689453,14.7364835739136,0.058386106044054,1.21654760837555,1.0,0.207735031843185,0.0949890539050102,0.0,1.0,11.8999996185303,0.0,0.0,0.378831207752228,0.0,1.0
+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%29,1.30341649055481,9.00277137756348,0.0443236753344536,3.23043608665466,0.164266422390938,1.99568200111389,3.0,15.9969301223755,0.0441039949655533,595.936462402344,62.0499992370605,32.7525901794434,0.370870351791382,5.87724924087524,0.0,0.714346528053284,0.11564339697361,12.0373210906982,0.0,11.8900003433228,0.0240562614053488,0.0,0.0980940833687782,0.0375895611941814,0.0
+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%2C1-4H3,1.40824830532074,9.4468011856079,0.0320114493370056,3.31372451782227,0.214076176285744,2.0595850944519,3.10999989509583,14.0092868804932,0.109698332846165,585.7060546875,6.48000001907349,28.0105533599854,0.166427701711655,1.72687411308289,0.0,1.26497995853424,0.0585708767175674,14.3116302490234,0.0,11.9933195114136,0.0555555559694767,0.0,0.118652567267418,0.0641289129853249,2.0
+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%29,8.81057643890381,12.9253206253052,0.0441787131130695,10.2356443405151,0.937020421028137,7.05727195739746,2.11999988555908,31.9753131866455,0.0874740928411484,726.827453613281,426.420013427734,54.0569686889648,1.35550630092621,1.57106566429138,10.0,5.80765914916992,0.0515727698802948,37.7282447814941,0.0,11.9989995956421,0.125863581895828,2.0,0.21323125064373,0.275738030672073,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,7.11486625671387,0.0292602945119143,0.534522473812103,0.0,0.303045749664307,1.57000005245209,34.9701538085938,0.0819505006074905,378.625305175781,0.0,5.21282815933228,0.0772592276334763,36.1017227172852,0.0,0.0,0.231378927826881,0.0,0.0,11.9986352920532,0.0,0.0,0.220146894454956,0.0,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,1.56066012382507,10.7188091278076,0.00922624487429857,1.36370599269867,0.0,0.0,1.24000000953674,34.9720077514648,0.233705684542656,274.243103027344,0.0,3.86641407012939,0.190266981720924,20.0443077087402,0.0,0.584445416927338,0.558782637119293,0.0,0.0,11.998706817627,0.0,0.0,0.292994409799576,0.0,0.0
+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%29,2.66583180427551,8.80393695831299,0.0552629381418228,2.70034766197205,0.165963649749756,1.7373263835907,1.57000005245209,19.001256942749,0.114897198975086,446.695007324219,107.589996337891,27.6799335479736,0.617892742156982,3.52914094924927,0.0,0.640296638011932,0.167336493730545,5.5662636756897,1.21644043922424,11.9974336624146,0.0645284727215767,2.0,0.245282605290413,0.0581285208463669,1.0
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.577350258827209,7.63714265823364,0.0421718917787075,1.07735025882721,0.16666667163372,0.566452920436859,2.11999988555908,14.003077507019,0.015503135509789,315.814971923828,26.0200004577637,9.17886257171631,0.0168173983693123,10.8195085525513,,0.239411175251007,0.208197668194771,5.65685415267944,0.0,11.8500003814697,0.0277777779847383,,0.249953776597977,0.0438152849674225,
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.40824830532074,5.55851697921753,0.069272369146347,0.194963529706001,0.0,0.0789344683289528,1.46000003814697,15.9982585906982,1.6151196177816e-05,180.343688964844,53.310001373291,7.38203477859497,0.231235846877098,11.8874759674072,0.0,0.0186339002102613,0.298696279525757,0.5,0.0,11.9965486526489,0.0,0.0,0.178024441003799,0.0,0.0
+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,1.39516818523407,9.72992134094238,0.0281578991562128,2.69974112510681,0.291233360767365,1.76791286468506,2.11999988555908,34.9698524475098,0.0710036158561707,569.831848144531,43.3699989318848,11.6644487380981,0.232480511069298,4.80050897598267,2.0,1.06673061847687,0.125786408782005,13.0106897354126,0.0,11.8500003814697,0.0518340393900871,0.0,0.127203583717346,0.0881382301449776,0.0
+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%29,1.36557853221893,10.8326835632324,0.0739290937781334,3.44855713844299,0.40759339928627,2.51151442527771,2.00999999046326,14.0106678009033,0.137667834758759,421.450744628906,121.839996337891,20.5645198822021,0.331382423639297,3.63835096359253,0.0,1.62696886062622,0.0840854421257973,8.4934778213501,0.0,11.994384765625,0.0801875367760658,4.0,0.243015021085739,0.118465080857277,0.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,6.53172636032104,0.0443972088396549,0.0,0.0,0.0,1.35000002384186,34.9701538085938,0.188353389501572,324.193969726562,0.0,3.0264139175415,0.104592353105545,40.5810012817383,0.0,0.0,0.500762104988098,0.0,0.0,11.9994735717773,0.0,0.0,0.335659831762314,0.0,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,1.56066012382507,7.49042320251465,0.0308065917342901,0.61237245798111,0.0,0.0,1.89999997615814,15.9949159622192,0.235134929418564,306.047119140625,9.22999954223633,15.0344839096069,0.168171614408493,16.9539222717285,0.0,0.20412415266037,0.123332180082798,0.0,0.0,11.8900003433228,0.0,0.0,0.273287534713745,0.0,0.0
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,6.4919810295105,0.0437226071953773,0.877853214740753,0.0,0.413011431694031,1.89999997615814,15.9982585906982,0.0556373111903667,294.421295166016,29.4599990844727,17.2208976745605,0.269802421331406,15.5029811859131,0.0,0.0,0.227923065423965,0.0,0.0,11.9963550567627,0.0,0.0,0.0993382781744003,0.0,0.0
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.288675129413605,7.39358568191528,0.0350538231432438,1.35311305522919,0.0,0.699366331100464,2.00999999046326,16.0059261322021,0.0347646810114384,400.105163574219,32.6699981689453,20.4293117523193,0.242558270692825,12.8495960235596,1.0,0.0743570029735565,0.239992961287498,0.0,1.0,11.9886302947998,0.0,0.0,0.0804455652832985,0.0,1.0
+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%2C1-2H3,1.13807117938995,10.0171718597412,0.0502053536474705,2.800288438797,0.310875236988068,1.78141415119171,2.55999994277954,15.9982633590698,0.0380113087594509,463.470336914062,70.5,20.0033111572266,0.340085357427597,3.42027568817139,0.0,1.10783922672272,0.0797325149178505,15.0080585479736,0.0,11.9961957931519,0.0481125228106976,0.0,0.208877921104431,0.0714758932590485,0.0
+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%29,0.894173979759216,10.0911874771118,0.0502603240311146,3.7165515422821,0.648104131221771,3.01035833358765,2.11999988555908,14.0089263916016,0.0964590460062027,403.881256103516,53.7000007629395,22.977725982666,0.229221642017365,1.8588547706604,0.0,1.88137233257294,0.149167090654373,8.9062271118164,1.0,11.9944229125977,0.219020053744316,2.0,0.239372238516808,0.315344512462616,1.0
+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%2C3-4H2,2.35380864143372,13.2399339675903,0.026368111371994,4.03246784210205,0.615596115589142,3.24216198921204,1.67999994754791,34.9710578918457,0.176400944590569,373.549652099609,62.6800003051758,16.1816558837891,0.43500217795372,6.87109088897705,2.0,3.6075336933136,0.273214757442474,6.87156677246094,0.0,11.9985370635986,0.184332758188248,0.0,0.224203065037727,0.278502225875854,1.0
+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%29,2.60760712623596,10.1799783706665,,2.70586347579956,0.464041620492935,1.82236266136169,1.24000000953674,31.9720726013184,,,132.679992675781,16.0738277435303,0.809455096721649,,2.0,0.953585743904114,,5.87101554870605,0.338061690330505,11.9974594116211,0.107108667492867,0.0,,0.111772589385509,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,5.54275465011597,0.0816201269626617,0.164633721113205,0.0,0.0351364202797413,1.57000005245209,16.0060234069824,2.66947997040745e-09,150.512130737305,37.2999992370605,5.33082818984985,0.203314870595932,19.220890045166,1.0,0.0,0.325980395078659,0.0,0.0,11.9888439178467,0.0,0.0,0.215745434165001,0.0,0.0
+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%2C3H2,2.68646693229675,15.5414514541626,0.0187482293695211,9.41585636138916,2.74808025360107,7.61427307128906,2.11999988555908,34.9739570617676,0.256413191556931,514.855285644531,0.0,11.2656564712524,0.254131346940994,7.02970314025879,0.0,16.9049129486084,0.212239563465118,7.7707200050354,0.0,11.9985237121582,0.845332324504852,0.0,0.27718311548233,2.54049110412598,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.538451671600342,9.42484188079834,0.0478522814810276,1.82336151599884,0.27130451798439,1.25046277046204,2.45000004768372,14.0030794143677,0.000890120514668524,322.488403320312,26.0200004577637,9.17886257171631,0.0153520172461867,8.87715721130371,0.0,0.707068979740143,0.175745636224747,10.127366065979,0.0,11.8500003814697,0.0518340393900871,0.0,0.404960483312607,0.0715930610895157,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.577350258827209,6.77386045455933,0.0658842772245407,0.849709272384644,0.16666667163372,0.452632397413254,1.89999997615814,15.9959173202515,1.26664545518906e-09,174.930328369141,40.4599990844727,6.559241771698,0.110546119511127,15.0752372741699,0.0,0.135756701231003,0.259644895792007,5.65685415267944,0.0,11.8500003814697,0.0277777779847383,0.0,0.347672641277313,0.0248451996594667,0.0
+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%2C9-10H2,1.26256453990936,10.2324371337891,0.0449147969484329,3.89605355262756,0.549626410007477,2.86801719665527,2.77999997138977,15.995924949646,0.10892516374588,457.740966796875,40.6199989318848,17.6744842529297,0.355355232954025,6.55515336990356,2.0,1.99653136730194,0.181211099028587,18.7522296905518,0.0,11.9943332672119,0.0909108966588974,0.0,0.165888622403145,0.164997741580009,2.0
+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%29,4.36735963821411,11.1920433044434,0.0351281650364399,8.61160182952881,0.0,5.67879629135132,3.44000005722046,16.0093593597412,0.15790393948555,668.991088867188,288.510009765625,73.4192123413086,1.58742237091064,1.90451967716217,6.0,3.33178734779358,0.0462505519390106,35.7020988464355,0.0,11.9961042404175,0.0,0.0,0.203410133719444,0.0,0.0
+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%29,0.810617208480835,8.62838172912598,0.0467215813696384,1.26175963878632,0.0589255653321743,0.699512898921967,1.78999996185303,15.995922088623,0.127083361148834,270.234619140625,74.5800018310547,12.7768630981445,0.332107037305832,13.9843721389771,1.0,0.273624956607819,0.198022246360779,4.49915361404419,0.0,11.8500003814697,0.0248451996594667,1.0,0.150772958993912,0.0124225998297334,0.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.569035589694977,9.13381862640381,0.0430341176688671,2.02714014053345,0.0,1.18738877773285,1.67999994754791,31.9720706939697,0.108524732291698,276.341094970703,88.620002746582,16.7896919250488,0.267620921134949,8.59170532226562,1.0,0.199702873826027,0.236818790435791,2.40685200691223,0.0,11.9963550567627,0.0,0.0,0.216204792261124,0.0,0.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.20412415266037,6.7030177116394,0.0267022754997015,1.19792556762695,0.102062076330185,0.782087981700897,1.57000005245209,15.9949169158936,0.111397512257099,325.963256835938,32.6699981689453,10.3636560440063,0.0585289783775806,1.49035620689392,1.0,0.207735031843185,0.122495785355568,0.0,1.0,11.8999996185303,0.0500000007450581,0.0,0.372879594564438,0.020412415266037,1.0
+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%2C1-6H3,3.92104625701904,13.7884788513184,0.035554014146328,7.8575611114502,2.04843640327454,6.18275213241577,3.10999989509583,16.0033874511719,0.114335440099239,531.108642578125,120.889999389648,49.6230392456055,1.25618600845337,3.2625777721405,3.0,9.03449058532715,0.0816337987780571,13.6559495925903,0.0,11.996636390686,0.41952982544899,0.0,0.217491194605827,1.01448142528534,0.0
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.760079681873322,6.42212104797363,0.0924481675028801,0.712881088256836,0.20412415266037,0.349135011434555,1.35000002384186,18.998405456543,3.58951535162078e-09,72.5543594360352,66.2399978637695,7.12262105941772,0.370135307312012,9.89018440246582,0.0,0.152373015880585,0.2115718126297,1.88988161087036,0.0,11.9886379241943,0.0144337564706802,0.0,0.372571408748627,0.0183653924614191,0.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.577350258827209,7.7129545211792,0.0465251728892326,0.0,0.0,0.0,1.46000003814697,31.972677230835,0.0523788072168827,273.249694824219,62.6500015258789,7.74603509902954,0.0396737493574619,26.4012451171875,0.0,0.0,0.421717315912247,0.0,0.0,11.9986572265625,0.0,0.0,0.287276655435562,0.0,0.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.926776707172394,6.59544563293457,0.0486523061990738,1.8172310590744,0.0,1.13718342781067,1.24000000953674,34.9710578918457,0.0799925178289413,440.699554443359,54.5699996948242,28.5644836425781,0.72691822052002,0.512704849243164,1.0,0.3820461332798,0.287396132946014,0.0,0.0,11.9985628128052,0.0,0.0,0.347104907035828,0.0,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.20412415266037,8.12963104248047,0.0321821495890617,1.25107300281525,0.0721687823534012,0.713712811470032,2.33999991416931,12.1500825881958,0.0708043053746223,329.796234130859,0.0,10.9320697784424,0.00121357454918325,4.71219968795776,,0.253933906555176,0.140554934740067,3.96540641784668,0.0,11.8500003814697,0.0320750139653683,,0.243496358394623,0.0226804614067078,
+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%29,1.07690334320068,10.4352607727051,0.0464366190135479,3.4849259853363,0.667927622795105,2.60773539543152,2.45000004768372,14.0050926208496,0.147042647004128,369.170806884766,,17.7181053161621,0.128570348024368,12.526008605957,0.0,1.92890560626984,0.161911249160767,10.8201303482056,0.0,11.8500003814697,0.160207107663155,2.0,0.246005609631538,0.256880134344101,0.0
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.288675129413605,6.71138143539429,0.0746513232588768,0.415282636880875,0.0,0.136997327208519,1.57000005245209,15.9982585906982,0.0798815563321114,192.918914794922,52.8199996948242,8.97244930267334,0.252474099397659,13.1293659210205,0.0,0.0471249334514141,0.205584391951561,1.41421353816986,0.0,11.9964609146118,0.0,0.0,0.203088775277138,0.0,0.0
+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%29,1.03745746612549,9.82960891723633,,2.42537569999695,0.499262422323227,1.62788236141205,1.35000002384186,31.9720726013184,,,138.139999389648,12.0112419128418,0.369802713394165,,2.0,0.826438367366791,,5.69378614425659,0.338061690330505,11.9989995956421,0.111281804740429,1.0,,0.119003258645535,0.0
+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%29,1.29103946685791,11.9949417114258,0.0514275915920734,2.96345019340515,0.25716707110405,1.9982715845108,2.23000001907349,15.9969263076782,0.195323973894119,285.986694335938,82.25,16.7164840698242,0.415953427553177,2.61186099052429,,2.1247763633728,0.218649342656136,7.5181999206543,0.0,11.8500003814697,0.0445750132203102,0.0,0.286750197410583,0.0474097840487957,
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.577350258827209,8.70703887939453,0.0674311593174934,0.843632221221924,0.16666667163372,0.508315861225128,1.46000003814697,31.972677230835,2.64411603723147e-09,214.216461181641,84.8099975585938,9.29282760620117,0.217491880059242,13.9253196716309,0.0,0.235394597053528,0.250124216079712,2.14913988113403,0.0,11.9985370635986,0.0166666675359011,0.0,0.368321001529694,0.0298142395913601,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.40824830532074,5.63900327682495,0.0281533822417259,0.163299322128296,0.0,0.0,1.35000002384186,16.0168151855469,0.0883395969867706,280.568084716797,32.6699981689453,8.17724227905273,0.0653609186410904,4.37881994247437,1.0,0.0,0.138189539313316,0.0,1.0,11.9989995956421,0.0,0.0,0.351259112358093,0.0,1.0
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.910683631896973,9.5301446914673,0.0471414737403393,2.08823871612549,0.262891709804535,1.31790840625763,2.55999994277954,18.998405456543,0.0310270730406046,352.519500732422,26.0200004577637,11.4750699996948,0.0788629651069641,7.17134141921997,0.0,0.630112171173096,0.139150008559227,14.0599384307861,0.0,11.8500003814697,0.0555555559694767,0.0,0.159477099776268,0.0543142966926098,0.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.5,7.19338083267212,0.065675713121891,0.654852211475372,0.0,0.280117720365524,1.12999999523163,16.0169315338135,0.11352426558733,223.48274230957,96.9800033569336,9.27044868469238,0.255220711231232,5.41333723068237,1.0,0.151606187224388,0.192047834396362,0.81649661064148,1.0,11.9989995956421,0.0,0.0,0.293568402528763,0.0,1.0
+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%2C1H3,3.38625907897949,11.9044675827026,0.0299773570150137,11.5764141082764,1.0843780040741,9.00854682922363,4.98000001907349,34.9720153808594,0.0566255301237106,1070.17687988281,59.0800018310547,61.6755218505859,0.884966492652893,0.142971739172935,2.0,7.32278966903687,0.0808625519275665,50.0928421020508,0.0,11.9984951019287,0.354475796222687,0.0,0.359739452600479,0.58070033788681,2.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.760079681873322,8.65001678466797,0.0335708148777485,1.46694386005402,0.20412415266037,0.865769684314728,2.00999999046326,34.9688529968262,0.0167348366230726,320.900787353516,26.0200004577637,8.50565624237061,0.0411603711545467,9.3879222869873,0.0,0.6297926902771,0.202622637152672,5.85380077362061,0.0,11.9935121536255,0.0240562614053488,0.0,0.412996143102646,0.0652223899960518,0.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,1.65470051765442,10.2115564346313,0.0490681864321232,0.878310084342957,0.0,0.0,1.12999999523163,34.9710578918457,0.201279059052467,191.098114013672,40.4599990844727,4.53962087631226,0.341715097427368,9.80192089080811,0.0,0.376418590545654,0.298995167016983,0.0,0.0,11.998706817627,0.0,0.0,0.294732093811035,0.0,0.0
+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%2C1-2H3,1.93663287162781,11.0784463882446,0.0294894073158503,3.59411907196045,0.198741674423218,2.09565162658691,1.57000005245209,34.9720077514648,0.113986648619175,516.024353027344,54.5699996948242,25.7048625946045,0.666208922863007,2.60145163536072,1.0,1.88407516479492,0.287738502025604,8.04132747650146,0.0,11.9985313415527,0.020833333954215,0.0,0.221064373850822,0.0812850072979927,0.0
+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%29,0.826132595539093,10.5310735702515,0.0608230642974377,3.40361046791077,0.359116762876511,2.51868653297424,1.89999997615814,31.9720726013184,0.104456521570683,376.68212890625,105.199996948242,16.2648983001709,0.133217498660088,4.95266246795654,0.0,1.34551644325256,0.0993306338787079,9.28654956817627,0.0,11.8500003814697,0.172115340828896,2.0,0.130397588014603,0.193159401416779,0.0
+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%2C1-6H3,2.90588569641113,11.7665977478027,0.0404082536697388,10.2356986999512,1.11555051803589,8.27141380310059,3.88000011444092,16.0029983520508,0.121963925659657,831.471496582031,0.0,63.8826942443848,1.4899822473526,1.00458431243896,2.0,6.64595460891724,0.0778286159038544,35.1200637817383,0.333333343267441,11.8999996185303,0.277948379516602,1.0,0.403928399085999,0.577194035053253,1.0
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.40824830532074,7.10289907455444,0.0466032810509205,1.01713347434998,0.0,0.542445302009583,1.89999997615814,15.9979429244995,0.0995467454195023,259.843902587891,44.0800018310547,14.21169090271,0.0949502065777779,17.9984512329102,0.0,0.0395284704864025,0.257579475641251,1.80720400810242,0.0,11.9963550567627,0.0,0.0,0.169601619243622,0.0,0.0
+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%29,1.44570577144623,10.5850076675415,0.0399569198489189,2.48601484298706,0.464041620492935,1.76368987560272,1.35000002384186,31.9720726013184,0.00360869779251516,391.732574462891,145.570007324219,15.0844488143921,0.401251345872879,5.55426263809204,2.0,1.01033639907837,0.157428368926048,3.71151256561279,0.504717230796814,11.9962921142578,0.0902296081185341,1.0,0.0896313712000847,0.106034249067307,0.0
+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%29,4.10454368591309,12.4836111068726,0.0391864627599716,8.36875534057617,0.976046919822693,7.11162328720093,3.54999995231628,15.9959278106689,0.124445758759975,517.335144042969,,41.9954528808594,0.292664676904678,2.89471483230591,0.0,9.32795143127441,0.11506749689579,18.9452610015869,0.0,11.8900003433228,0.349779695272446,0.0,0.195321500301361,0.762946903705597,0.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.569035589694977,6.44700574874878,0.0479131415486336,0.428999245166779,0.0,0.0386698320508003,1.12999999523163,15.9982595443726,0.207525968551636,183.927917480469,76.75,7.08403491973877,0.161995515227318,13.6308660507202,1.0,0.0477985441684723,0.281978189945221,0.0,1.0,11.9966869354248,0.0,0.0,0.288047820329666,0.0,1.0
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.20412415266037,8.31838130950928,0.0585443675518036,1.14901089668274,0.0721687823534012,0.713712811470032,2.00999999046326,14.0040807723999,0.0935396179556847,314.066528320312,38.0499992370605,9.61207008361816,0.0308699980378151,5.54895782470703,0.0,0.219913199543953,0.164114952087402,3.96540641784668,0.0,11.8500003814697,0.0320750139653683,1.0,0.231604307889938,0.0226804614067078,0.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.622008442878723,8.57438373565674,0.0534730888903141,1.79486393928528,0.282117545604706,1.22033607959747,2.23000001907349,15.9977855682373,0.0332370921969414,256.529663085938,26.2999992370605,11.6196556091309,0.244870468974113,7.23567485809326,1.0,0.569400668144226,0.340491086244583,8.44211196899414,0.0,11.9967565536499,0.0532932952046394,0.0,0.296813607215881,0.0708615332841873,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.97737240791321,0.0476121939718723,0.0,0.0,0.0,1.57000005245209,15.9974164962769,0.128890424966812,153.413757324219,12.5299997329712,6.28882789611816,0.181732878088951,43.0885238647461,0.0,0.0,0.187773495912552,0.0,0.0,11.997163772583,0.0,0.0,0.253036051988602,0.0,0.0
+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%29,1.21379792690277,11.0772953033447,0.0440715551376343,3.9448356628418,0.722711324691772,3.04431939125061,2.55999994277954,14.0050935745239,0.120810464024544,402.307739257812,,19.9045181274414,0.133231282234192,5.97377824783325,0.0,2.75430274009705,0.156769096851349,8.77423095703125,0.0,11.8999996185303,0.151780605316162,2.0,0.305069118738174,0.310428500175476,0.0
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.833333313465118,8.202392578125,0.0440406240522861,1.56345641613007,0.301472395658493,0.991229474544525,1.67999994754791,15.9959211349487,0.0154465269297361,342.838745117188,71.5999984741211,10.2284488677979,0.161649778485298,3.8822340965271,2.0,0.51336658000946,0.146474212408066,6.89817905426025,0.447213590145111,11.8500003814697,0.0573895946145058,2.0,0.259203881025314,0.0598532035946846,0.0
+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%29,1.39516818523407,8.25598335266113,0.0559378191828728,1.85359787940979,0.523541152477264,1.13159239292145,1.35000002384186,15.9989347457886,0.0726941972970963,326.882049560547,124.220001220703,13.9892416000366,0.577361583709717,7.44848299026489,3.0,0.549318671226501,0.209901332855225,5.89347696304321,1.33748066425323,11.8999996185303,0.0809129029512405,0.0,0.193634435534477,0.0591005310416222,1.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.471404522657394,7.88406467437744,0.0553417839109898,0.996011316776276,0.16666667163372,0.51089733839035,1.89999997615814,14.0092792510986,0.00277631031349301,274.552917480469,52.0400009155273,7.42565584182739,0.0339698940515518,7.76102590560913,0.0,0.222222223877907,0.153498813509941,4.29827976226807,0.0,11.9935512542725,0.0277777779847383,0.0,0.43301597237587,0.0320750139653683,0.0
+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,2.61046195030212,15.644510269165,0.0126268286257982,8.60579872131348,2.36799788475037,6.59653854370117,1.78999996185303,34.9749450683594,0.24097703397274,476.130859375,0.0,8.40603542327881,0.302197933197021,9.07792949676514,0.0,16.0753898620605,0.199757322669029,4.47979211807251,0.0,11.9985313415527,0.685173511505127,0.0,0.304992228746414,2.18948459625244,0.0
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.577350258827209,7.11116981506348,0.0600686706602573,0.823732376098633,0.16666667163372,0.439643979072571,1.89999997615814,15.9959173202515,3.5612811188912e-07,238.48908996582,34.1399993896484,6.28882789611816,0.250457733869553,22.5789241790771,2.0,0.123928338289261,0.286902904510498,5.65685415267944,0.0,11.8000001907349,0.0277777779847383,0.0,0.495596528053284,0.0226804614067078,0.0
+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%29,1.34020686149597,9.94519424438477,,2.12089276313782,0.339345902204514,1.34816884994507,1.89999997615814,16.0016937255859,,,116.180000305176,13.8336563110352,0.514703989028931,,2.0,0.706646740436554,,10.751633644104,0.0,11.9937677383423,0.0544982254505157,0.0,,0.0521887913346291,0.0
+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%2C1-4H3,1.52578341960907,9.6077947616577,0.0326766520738602,3.29178237915039,0.19245009124279,1.98856115341187,3.0,15.9949197769165,0.0490253753960133,563.65869140625,23.5499992370605,26.7821407318115,0.287030309438705,9.29835987091064,1.0,1.33704519271851,0.153807818889618,15.6241292953491,0.0,11.9933195114136,0.0555555559694767,0.0,0.0993365347385406,0.0526229776442051,2.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,6.81075191497803,0.0204432867467403,0.642857134342194,0.0,0.0,1.46000003814697,34.9701538085938,0.159022018313408,238.067016601562,0.0,5.21282815933228,0.0995760634541512,36.3754539489746,0.0,0.0,0.198054999113083,0.0,0.0,11.998706817627,0.0,0.0,0.287997454404831,0.0,0.0
+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%29,1.42886900901794,8.50413036346436,0.0542982667684555,1.07660162448883,0.0,0.741566359996796,1.35000002384186,16.0007858276367,0.114446349442005,102.763526916504,115.139999389648,14.6928634643555,0.722767889499664,5.24546909332275,3.0,0.44395050406456,0.132578030228615,4.32674884796143,0.0,11.9963550567627,0.0,0.0,0.316655158996582,0.0,1.0
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.705118358135223,,0.0322502329945564,0.77624100446701,0.0,0.390444695949554,0.910000026226044,,0.136447578668594,331.171173095703,102.690002441406,9.8664493560791,0.177179396152496,6.67761611938477,3.0,0.213745668530464,0.211747899651527,0.5,2.14913988113403,,0.0,1.0,0.180333897471428,0.0,1.0
+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%2C1-2H3,1.20700895786285,11.7756671905518,0.0311028379946947,4.44310855865479,0.520005404949188,3.40493202209473,3.66000008583069,12.1502704620361,0.0164130441844463,522.068542480469,0.0,17.4913120269775,0.0029164245352149,1.03734529018402,0.0,2.85303997993469,0.0791637524962425,25.0513782501221,0.0,11.8500003814697,0.0920138880610466,0.0,0.312505096197128,0.168719559907913,0.0
+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%29,1.12200844287872,10.4095087051392,0.0465514548122883,3.11246466636658,0.260491460561752,2.25085806846619,1.78999996185303,31.9720726013184,0.0954788848757744,408.668365478516,,14.0348634719849,0.160057216882706,9.82738494873047,2.0,1.20815372467041,0.173182725906372,9.28654956817627,0.16666667163372,11.9989995956421,0.152777776122093,1.0,0.147181659936905,0.131878897547722,0.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.971404492855072,8.2379035949707,0.0353012941777706,1.47363948822021,0.175366476178169,0.74143785238266,1.78999996185303,15.9959201812744,0.0126997334882617,350.28857421875,60.1599998474121,9.34165573120117,0.0742227435112,7.69291973114014,2.0,0.487679213285446,0.176108047366142,5.85380077362061,0.0,11.8500003814697,0.0240562614053488,0.0,0.319443583488464,0.0487034358084202,0.0
+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%29,2.76260161399841,11.2671213150024,0.0465337038040161,4.07824754714966,0.610585689544678,3.02610349655151,2.00999999046326,31.9728298187256,0.108830317854881,490.993316650391,,32.8249320983887,0.556128084659576,2.97943019866943,3.0,2.96248936653137,0.144197314977646,7.12982368469238,0.0,11.9989995956421,0.143923744559288,0.0,0.195875436067581,0.203078404068947,3.0
+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%2C1-6H2,1.79280209541321,10.6298980712891,0.0414962396025658,8.80783653259277,0.0,2.1695032119751,1.24000000953674,78.9233703613281,0.0966688245534897,632.329345703125,54.5699996948242,38.324104309082,0.775110244750977,0.806664049625397,1.0,2.17406964302063,0.239105775952339,5.5027928352356,0.0,11.9988422393799,0.0,0.0,0.311187505722046,0.0,0.0
+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%29,1.14982986450195,9.7864465713501,0.0765048414468765,2.11344957351685,0.0589255653321743,1.32482039928436,2.00999999046326,15.9979295730591,0.139267608523369,316.563415527344,106.620002746582,19.1368980407715,0.51091593503952,4.98999977111816,0.0,0.661472856998444,0.129555895924568,9.42196369171143,0.0,11.8500003814697,0.0320750139653683,0.0,0.309635758399963,0.0185185186564922,0.0
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,6.30200624465942,0.0553818605840206,0.262188702821732,0.0,0.0833333358168602,1.57000005245209,14.1130771636963,0.0568461269140244,324.605773925781,38.0499992370605,7.42565584182739,0.0308170355856419,15.9620971679688,0.0,0.0,0.20003280043602,0.0,0.0,11.9989995956421,0.0,1.0,0.149714455008507,0.0,0.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.98559856414795,8.57056617736816,0.0436816476285458,2.18141603469849,0.284517794847488,1.30057799816132,2.45000004768372,34.9688529968262,0.0860472396016121,488.090209960938,35.25,12.6080703735352,0.158145248889923,4.16223049163818,0.0,0.540796756744385,0.122446238994598,12.3619976043701,0.0,11.8500003814697,0.0555555559694767,0.0,0.103821031749249,0.0702150091528893,0.0
+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%29,3.05568814277649,9.57289028167725,0.0415101982653141,3.17750811576843,0.276854544878006,2.01516962051392,1.89999997615814,34.9688529968262,0.0584267415106297,524.863342285156,80.6699981689453,15.8114490509033,0.671149611473083,5.4997181892395,3.0,1.37565720081329,0.214147239923477,14.4383792877197,0.0,11.9974088668823,0.0481125228106976,0.0,0.161387354135513,0.0817336365580559,0.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,6.08241701126099,0.0246595609933138,0.321428567171097,0.0,0.0,1.46000003814697,34.9701538085938,2.11574716080243e-11,285.765869140625,0.0,0.839999973773956,0.0173531658947468,42.0889625549316,0.0,0.0,0.5,0.0,0.0,11.998706817627,0.0,0.0,9.49126821581103e-09,0.0,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.70710676908493,11.2255029678345,0.041961282491684,3.6167619228363,0.0,1.89259576797485,1.57000005245209,78.91943359375,0.253747582435608,292.389099121094,40.4599990844727,13.5120697021484,0.238225370645523,11.5848588943481,0.0,3.27932834625244,0.195151627063751,0.0,0.0,11.9988565444946,0.0,0.0,0.357098281383514,0.0,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.40824830532074,6.83800363540649,0.0258414056152105,0.460573554039001,0.0,0.179500222206116,1.57000005245209,16.0168704986572,0.107092209160328,290.263031005859,38.6599998474121,11.3928632736206,0.0988028720021248,8.60735321044922,1.0,0.0745356008410454,0.215010657906532,1.0,0.0,11.9989995956421,0.0,0.0,0.28189492225647,0.0,0.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.40824830532074,7.40600967407227,0.0333329476416111,0.684365212917328,0.0,0.0,1.78999996185303,34.9693794250488,0.101001799106598,351.855682373047,0.0,8.07244873046875,0.0495115518569946,32.0524597167969,0.0,0.0,0.188508883118629,1.0,0.0,11.9985990524292,0.0,0.0,0.423931241035461,0.0,0.0
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,7.22680854797363,0.0502863675355911,0.439155042171478,0.0,0.0,1.46000003814697,78.9185180664062,0.180242598056793,216.361709594727,20.2299995422363,6.75603485107422,0.126469030976295,27.2592105865479,0.0,0.0,0.392007440328598,0.0,0.0,11.9989070892334,0.0,0.0,0.325448870658875,0.0,0.0
+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%29,3.01980042457581,15.1798362731934,0.0300169140100479,7.72673320770264,2.0444324016571,5.53736019134521,1.35000002384186,34.9739608764648,0.194071114063263,283.751647949219,74.5999984741211,8.80882835388184,0.657990097999573,5.1333270072937,2.0,14.6585521697998,0.13060587644577,0.0,0.0,11.9985370635986,0.54183828830719,0.0,0.334731340408325,1.89923989772797,0.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.40824830532074,8.66844177246094,0.0423827916383743,1.89875328540802,0.144337564706802,1.18730998039246,2.55999994277954,14.0040864944458,0.145370215177536,407.829071044922,24.0599994659424,13.118483543396,0.0307658463716507,3.0726215839386,0.0,0.304558366537094,0.15037402510643,7.16293048858643,0.0,11.8500003814697,0.0641500279307365,2.0,0.200350567698479,0.0320750139653683,0.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.894173979759216,9.73057842254639,0.0489449575543404,2.40076661109924,0.648104131221771,1.74369370937347,2.55999994277954,15.9949178695679,0.000581189058721066,365.395935058594,39.1599998474121,11.0948629379272,0.132152855396271,7.55040788650513,0.0,1.04772436618805,0.135117962956429,14.3335838317871,0.0,11.8500003814697,0.110759600996971,0.0,0.222282215952873,0.144879311323166,0.0
+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%29,1.25867366790771,9.061354637146,0.0640406161546707,2.09698867797852,0.0,0.978321194648743,1.24000000953674,16.0016536712646,0.153756573796272,285.045196533203,163.25,20.2941055297852,0.748675048351288,5.22699594497681,2.0,0.80254328250885,0.0891048386693001,3.96671056747437,1.41421353816986,11.9962921142578,0.0,0.0,0.213225990533829,0.0,1.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,1.09833323955536,11.2708101272583,0.0230124220252037,3.61572241783142,0.211374327540398,2.03931617736816,1.57000005245209,34.9729766845703,0.028868492692709,415.9228515625,9.22999954223633,7.29562091827393,0.315867394208908,5.12202215194702,0.0,3.11297369003296,0.135009005665779,0.0,0.0,11.9985513687134,0.015625,0.0,0.311997026205063,0.0949643030762672,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,1.15470051765442,11.3837738037109,0.0107759730890393,4.0044116973877,0.222222223877907,2.00220584869385,1.46000003814697,34.9739570617676,1.20191745445197e-09,369.117736816406,0.0,2.51999998092651,0.189304560422897,9.38847541809082,0.0,3.65978360176086,0.16666667163372,0.0,0.0,11.9985628128052,0.015625,0.0,0.499994963407516,0.106302507221699,0.0
+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%29,1.16873979568481,10.0594606399536,0.0449998788535595,3.81906700134277,0.238366767764091,2.58819675445557,2.45000004768372,16.0061473846436,0.109906211495399,513.343688964844,98.0899963378906,29.9773826599121,0.378305703401566,3.54754281044006,1.0,1.31477117538452,0.102789171040058,13.511736869812,0.0,11.9884653091431,0.0463488511741161,4.0,0.186209559440613,0.0610123760998249,0.0
+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%29,1.11237239837646,7.75269746780396,0.0511392243206501,1.15478324890137,0.243120849132538,0.666757762432098,1.24000000953674,16.0169982910156,,411.273712158203,127.430000305176,10.3912420272827,0.42872342467308,4.73219537734985,2.0,0.263820767402649,0.168795615434647,4.14186000823975,0.365148365497589,11.9989995956421,0.0348563715815544,1.0,,0.0299908090382814,0.0
+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%29,1.06423509120941,9.97917556762695,0.0533075332641602,2.90826559066772,0.597037613391876,1.91006326675415,2.45000004768372,14.0061006546021,0.0399461500346661,431.1318359375,,17.078483581543,0.212785378098488,7.90067481994629,0.0,1.24023616313934,0.146045953035355,11.1945810317993,0.81649661064148,11.8500003814697,0.121272623538971,1.0,0.159985065460205,0.122438780963421,1.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.288675129413605,7.91100692749023,0.0464643388986588,0.727216303348541,0.0,0.40618097782135,1.89999997615814,14.0040798187256,0.0856102555990219,348.380676269531,29.2600002288818,13.118483543396,0.0608960129320621,10.4490261077881,0.0,0.148442402482033,0.159336507320404,0.0,0.0,11.789999961853,0.0,0.0,0.206919342279434,0.0,1.0
+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%2C15H2,1.21790635585785,10.0913963317871,0.0455745160579681,2.94919228553772,0.421664476394653,2.11701822280884,2.67000007629395,15.9959230422974,0.0124469650909305,347.650970458984,60.1599998474121,11.0948629379272,0.264831691980362,5.16758584976196,2.0,1.49037802219391,0.158551320433617,17.832727432251,0.0,11.8500003814697,0.0674590393900871,0.0,0.208202764391899,0.114565081894398,0.0
+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%29,2.26496386528015,11.4853992462158,0.040933009237051,3.15368890762329,0.309195280075073,2.12812280654907,2.00999999046326,31.9720726013184,0.0856978446245193,390.153564453125,106.349998474121,24.4208984375,0.347420930862427,4.16003513336182,2.0,1.48014712333679,0.160878926515579,7.8993673324585,0.0,11.8500003814697,0.0422115363180637,1.0,0.213030144572258,0.0762082859873772,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.40824830532074,5.5402684211731,0.0399412661790848,0.249296993017197,0.0,0.117354027926922,1.67999994754791,16.0060234069824,0.0236783586442471,243.75846862793,26.2999992370605,9.43324184417725,0.249892115592957,8.4144058227539,1.0,0.0340206921100616,0.418607264757156,0.5,0.0,11.988787651062,0.0,0.0,0.153812497854233,0.0,0.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.910683631896973,9.60494995117188,0.0547609366476536,2.15470051765442,0.262891709804535,1.35113930702209,2.55999994277954,14.0040864944458,0.0253652185201645,390.069000244141,52.0400009155273,11.7984838485718,0.0307658463716507,6.49099445343018,0.0,0.66037505865097,0.120897382497787,14.0599384307861,0.0,11.8500003814697,0.0555555559694767,0.0,0.132126063108444,0.0598527938127518,0.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.333333343267441,8.19418430328369,0.0371119193732738,1.6015739440918,0.294627815485001,1.12212014198303,2.23000001907349,15.9949169158936,0.0307676568627357,309.133148193359,13.1400003433228,10.6616563796997,0.145050957798958,13.920069694519,,0.517322719097137,0.138233885169029,6.6689920425415,0.0,11.8500003814697,0.0867033451795578,0.0,0.294996231794357,0.0820131227374077,
+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%29,0.894173979759216,10.1208868026733,0.0574349947273731,3.10871005058289,0.648104131221771,2.41802954673767,2.33999991416931,14.0085563659668,0.0652584582567215,379.699920654297,48.7700004577637,15.5316905975342,0.129421651363373,9.2192611694336,0.0,1.59889698028564,0.169619515538216,11.6125192642212,0.0,11.994402885437,0.167853087186813,2.0,0.236691623926163,0.238151401281357,0.0
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,1.56066012382507,7.58499145507812,0.0332950167357922,0.643032848834991,0.0,0.0,1.24000000953674,31.9748306274414,0.109119832515717,294.122192382812,51.75,14.9512424468994,0.289228469133377,9.5033140182495,2.0,0.0589993596076965,0.393882721662521,0.0,0.0,11.9989995956421,0.0,0.0,0.153608649969101,0.0,0.0
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.20412415266037,6.24827432632446,0.0461596734821796,0.775148153305054,0.0721687823534012,0.379045605659485,1.89999997615814,15.997784614563,0.0661185309290886,323.342041015625,21.7600002288818,14.7640695571899,0.36095342040062,4.46714019775391,0.0,0.0340206921100616,0.115014210343361,2.14913988113403,0.0,11.9968357086182,0.0340206921100616,0.0,0.0958253666758537,0.0196418557316065,0.0
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.288675129413605,7.1509051322937,0.0548552647233009,0.905259847640991,0.0,0.3933926820755,1.67999994754791,16.0059261322021,0.108935222029686,269.682006835938,46.3300018310547,14.0764837265015,0.191603481769562,13.1484098434448,1.0,0.0831336602568626,0.227410063147545,0.0,0.0,11.9887399673462,0.0,0.0,0.160469636321068,0.0,1.0
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.471404522657394,7.24850797653198,0.0316160097718239,1.30992031097412,0.117851130664349,0.783014297485352,1.78999996185303,16.0059242248535,0.0842725411057472,227.745269775391,20.3099994659424,12.7768630981445,0.196090131998062,21.6192951202393,1.0,0.425282508134842,0.358125895261765,1.88988161087036,0.0,11.9887399673462,0.111331805586815,0.0,0.304275184869766,0.0322748608887196,1.0
\ No newline at end of file
diff --git a/cv/data/csv/MOU_constitutional.csv b/cv/data/csv/MOU_constitutional.csv
index 5c98843..99bdd31 100644
--- a/cv/data/csv/MOU_constitutional.csv
+++ b/cv/data/csv/MOU_constitutional.csv
@@ -1,402 +1,402 @@
-SMILES,nAtomLC,ALogP,nB,nRotB,MLogP,XLogP,AMR,ALogp2,nAtom,nAtomP
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,5.0,1.78369998931885,4.0,1.0,1.78999996185303,1.68900001049042,25.0105991363525,3.18158578872681,10.0,4.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,6.0,2.49469995498657,5.0,2.0,1.46000003814697,3.0550000667572,35.636100769043,6.2235279083252,11.0,0.0
-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,-0.32039999961853,18.0,0.0,2.11999988555908,1.47300004959106,64.7283020019531,0.102656163275242,27.0,14.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,3.0,1.2393000125885,13.0,4.0,2.45000004768372,2.54399991035461,57.9244995117188,1.53586447238922,27.0,8.0
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,18.0,-1.90499997138977,17.0,8.0,1.24000000953674,-3.41100001335144,57.6123008728027,3.62902498245239,33.0,6.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,4.0,-1.15409994125366,10.0,1.0,1.67999994754791,-0.824999988079071,39.926700592041,1.331946849823,17.0,10.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,0.478399991989136,16.0,2.0,2.67000007629395,0.924000024795532,71.1719970703125,0.228866562247276,29.0,7.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.0,-0.346500009298325,7.0,1.0,1.78999996185303,1.057000041008,7.91300010681152,0.120062246918678,11.0,7.0
-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%29,5.0,-1.71449995040894,21.0,5.0,2.33999991416931,0.101999998092651,77.7994995117188,2.93951034545898,33.0,19.0
-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%29,7.0,1.22479999065399,19.0,8.0,2.23000001907349,-0.565999984741211,81.6709976196289,1.50013506412506,37.0,7.0
-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,-0.770600020885468,28.0,16.0,3.66000008583069,7.65399980545044,106.09700012207,0.59382438659668,66.0,12.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,-0.483700007200241,5.0,0.0,1.78999996185303,0.757000029087067,18.8031997680664,0.233965694904327,11.0,3.0
-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,0.0,3.11319994926453,24.0,0.0,3.66000008583069,5.95599985122681,93.4252014160156,9.69201469421387,32.0,20.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,-0.281399995088577,6.0,0.0,1.89999997615814,-0.0410000011324883,27.3862991333008,0.079185962677002,11.0,6.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,1.09949994087219,9.0,0.0,2.23000001907349,1.10800004005432,43.0695991516113,1.20890021324158,20.0,7.0
-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%2C1H3,9.0,2.8150999546051,22.0,8.0,3.10999989509583,3.43700003623962,98.2973022460938,7.92478799819946,43.0,7.0
-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%2C1-4H3,4.0,1.27230000495911,33.0,3.0,3.54999995231628,3.28200006484985,111.438301086426,1.61874723434448,58.0,6.0
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,9.0,0.431699991226196,8.0,3.0,2.00999999046326,1.07099997997284,37.693000793457,0.186364889144897,25.0,0.0
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,4.0,0.350100010633469,3.0,1.0,1.46000003814697,0.570999979972839,16.4715003967285,0.122570008039474,7.0,2.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,7.0,2.88779997825623,6.0,1.0,1.12999999523163,3.22900009155273,36.3208999633789,8.33938884735107,8.0,0.0
-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%29,8.0,2.01740002632141,25.0,6.0,2.33999991416931,0.679000020027161,100.696998596191,4.0699028968811,47.0,9.0
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,5.0,-0.667200028896332,4.0,0.0,1.35000002384186,-0.397000014781952,19.1849002838135,0.445155829191208,11.0,4.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,1.09949994087219,9.0,0.0,2.23000001907349,1.10800004005432,43.0695991516113,1.20890021324158,20.0,7.0
-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%2C1-5H3,13.0,-2.59859991073608,12.0,10.0,2.67000007629395,4.80000019073486,47.8146018981934,6.75272178649902,40.0,0.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,3.0,-0.162799999117851,13.0,2.0,2.33999991416931,2.64800000190735,49.5388984680176,0.0265038404613733,24.0,8.0
-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%2C17H2,0.0,1.20550000667572,21.0,0.0,2.45000004768372,1.80400002002716,86.3414001464844,1.45323026180267,26.0,17.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,2.0,-1.48860001564026,10.0,1.0,1.89999997615814,0.0719999969005585,44.6988983154297,2.21592998504639,20.0,9.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,2.0,0.595399975776672,10.0,1.0,1.89999997615814,3.00600004196167,8.38790035247803,0.354501157999039,17.0,9.0
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,8.0,0.208199992775917,7.0,3.0,1.24000000953674,-0.689999997615814,28.0988006591797,0.0433472394943237,17.0,5.0
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,5.0,-2.54320001602173,11.0,2.0,1.57000005245209,0.319000005722046,31.3752994537354,6.46786642074585,24.0,5.0
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,2.0,1.44280004501343,8.0,1.0,2.33999991416931,3.60500001907349,37.0376014709473,2.08167195320129,20.0,2.0
-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%2918,0.0,5.84999990463257,26.0,0.0,1.24000000953674,6.35799980163574,92.3588027954102,34.2224998474121,22.0,0.0
-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%2C1H3,2.0,0.166700005531311,25.0,3.0,2.67000007629395,6.9210000038147,33.880500793457,0.0277888905256987,36.0,22.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.0,0.321799993515015,11.0,1.0,2.00999999046326,0.61599999666214,45.7897987365723,0.103555239737034,20.0,10.0
-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,3.0,-0.1875,19.0,2.0,2.00999999046326,2.58500003814697,7.40290021896362,0.03515625,24.0,17.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,2.0,-0.181199997663498,10.0,2.0,1.24000000953674,-0.512000024318695,36.1629981994629,0.0328334383666515,18.0,3.0
-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%2C3-4H2,7.0,2.72370004653931,19.0,3.0,1.67999994754791,2.76999998092651,77.7978973388672,7.41854190826416,27.0,5.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,6.0,2.2056999206543,5.0,2.0,1.46000003814697,2.37899994850159,29.6690998077393,4.8651123046875,11.0,0.0
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,-0.397199988365173,3.0,0.0,1.57000005245209,-0.386000007390976,12.7243995666504,0.157767847180367,8.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,2.68379998207092,12.0,0.0,1.46000003814697,3.61999988555908,56.1422996520996,7.20278263092041,13.0,7.0
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,10.0,-0.0278999991714954,9.0,4.0,1.89999997615814,1.88100004196167,40.8586006164551,0.000778410001657903,24.0,5.0
-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%2C1-2H3,7.0,0.567900002002716,23.0,8.0,1.78999996185303,4.84499979019165,42.1492004394531,0.322510421276093,39.0,13.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,1.6172000169754,3.0,0.0,1.24000000953674,2.07399988174438,21.364200592041,2.6153359413147,5.0,0.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,12.0,3.16650009155273,11.0,6.0,1.89999997615814,2.74499988555908,62.7835998535156,10.0267219543457,26.0,3.0
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,4.0,-0.745999991893768,3.0,0.0,1.24000000953674,-0.633000016212463,15.1128997802734,0.556515991687775,8.0,4.0
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,5.0,1.13820004463196,11.0,3.0,2.23000001907349,1.33299994468689,46.1640014648438,1.29549920558929,21.0,6.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,7.0,0.0841000005602837,14.0,5.0,1.46000003814697,0.834999978542328,55.7243003845215,0.0070728100836277,29.0,5.0
-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%29,11.0,-0.034000001847744,10.0,4.0,1.57000005245209,-0.247999995946884,39.0854988098145,0.00115599995478988,23.0,4.0
-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,0.0,6.4899001121521,22.0,1.0,1.78999996185303,8.16300010681152,127.279197692871,42.1188011169434,22.0,12.0
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,8.0,0.79339998960495,7.0,5.0,1.46000003814697,0.643999993801117,33.3348007202148,0.629483580589294,16.0,0.0
-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%2C1H3,7.0,-1.2257000207901,18.0,7.0,1.89999997615814,1.08200001716614,38.7584991455078,1.50234043598175,35.0,11.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,3.0,0.697700023651123,10.0,1.0,1.67999994754791,2.77900004386902,8.50139999389648,0.486785292625427,14.0,9.0
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,2.0,-0.0593000017106533,8.0,1.0,1.89999997615814,0.105999998748302,38.8675994873047,0.00351649010553956,16.0,8.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,11.0,-1.13999998569489,10.0,7.0,2.00999999046326,2.42499995231628,41.5252990722656,1.29960000514984,29.0,3.0
-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%29,5.0,-0.179800003767014,13.0,3.0,2.00999999046326,0.805999994277954,53.5410003662109,0.0323280394077301,25.0,10.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,6.0,1.28159999847412,5.0,0.0,1.24000000953674,1.182000041008,12.4054002761841,1.64249861240387,6.0,2.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,2.0,0.341699987649918,9.0,1.0,2.00999999046326,0.975000023841858,39.2047996520996,0.116758890450001,17.0,8.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,5.0,3.94350004196167,17.0,2.0,1.67999994754791,2.41400003433228,69.4048004150391,15.5511922836304,20.0,11.0
-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%2C1H3,2.0,0.235100001096725,27.0,1.0,2.67000007629395,0.137999996542931,88.9273986816406,0.0552720092236996,48.0,5.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,6.0,0.821900010108948,5.0,2.0,1.46000003814697,0.9200000166893,19.8181991577148,0.675519585609436,13.0,4.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,4.0,0.635500013828278,3.0,0.0,1.67999994754791,0.319999992847443,16.2707004547119,0.403860241174698,7.0,4.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,6.0,2.39919996261597,5.0,1.0,1.24000000953674,2.57599997520447,30.7637996673584,5.75616073608398,8.0,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,4.0,-0.63620001077652,3.0,1.0,1.46000003814697,0.583999991416931,17.9934005737305,0.404750436544418,12.0,2.0
-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,0.0,1.92560005187988,27.0,2.0,3.22000002861023,1.61300003528595,99.7927017211914,3.70793533325195,38.0,9.0
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,4.0,0.530700027942657,10.0,1.0,1.89999997615814,0.665000021457672,43.4962005615234,0.281642496585846,18.0,10.0
-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%2C1H3,5.0,0.948599994182587,20.0,2.0,2.77999997138977,1.75199997425079,76.3904037475586,0.899841964244843,31.0,16.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.0,1.3128000497818,10.0,0.0,1.67999994754791,2.0550000667572,48.6542015075684,1.72344386577606,14.0,7.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,1.54589998722076,10.0,0.0,2.33999991416931,1.5,47.3516006469727,2.38980674743652,23.0,7.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.0,3.67490005493164,14.0,1.0,1.24000000953674,3.16300010681152,30.9638004302979,13.5048904418945,14.0,9.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,5.0,1.74279999732971,4.0,0.0,1.35000002384186,2.64199995994568,25.2621994018555,3.03735184669495,6.0,2.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,12.0,-0.241999998688698,11.0,5.0,1.46000003814697,-0.272000014781952,50.472599029541,0.0585639998316765,24.0,0.0
-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%29,4.0,1.9621000289917,19.0,1.0,2.89000010490417,2.59800004959106,74.8607025146484,3.8498363494873,30.0,15.0
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,9.0,1.35950005054474,8.0,4.0,1.78999996185303,2.47000002861023,40.8679008483887,1.84824025630951,21.0,0.0
-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%29,1.0,-1.73510003089905,18.0,2.0,1.35000002384186,-1.72200000286102,51.6804008483887,3.01057195663452,33.0,4.0
-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,-1.10399997234344,17.0,1.0,2.33999991416931,1.09800004959106,69.7819976806641,1.21881604194641,28.0,16.0
-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%29,7.0,-0.351000010967255,16.0,6.0,2.33999991416931,1.067999958992,65.0727005004883,0.123200997710228,33.0,10.0
-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,-1.8309999704361,17.0,2.0,2.33999991416931,0.264999985694885,72.8355026245117,3.35256099700928,29.0,16.0
-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,0.0,2.66899991035461,20.0,0.0,2.11999988555908,4.15999984741211,25.7005996704102,7.12356090545654,22.0,14.0
-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%2920,0.0,4.4987998008728,25.0,0.0,1.35000002384186,3.7260000705719,83.1997985839844,20.239200592041,21.0,2.0
-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%29,10.0,2.13459992408752,33.0,13.0,3.66000008583069,4.4210000038147,128.031402587891,4.55651712417603,66.0,14.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,0.65310001373291,8.0,0.0,2.11999988555908,0.716000020503998,38.7876014709473,0.426539599895477,17.0,7.0
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,2.0,0.508700013160706,12.0,1.0,1.67999994754791,1.0110000371933,49.937198638916,0.258775681257248,17.0,10.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,0.277200013399124,8.0,0.0,1.89999997615814,1.08299994468689,34.1668014526367,0.076839841902256,14.0,8.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,2.0,-1.54639995098114,11.0,1.0,1.57000005245209,1.48099994659424,11.3299999237061,2.391352891922,18.0,11.0
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,5.0,0.461699992418289,11.0,3.0,1.78999996185303,1.60599994659424,44.5610008239746,0.213166892528534,20.0,11.0
-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%29,4.0,-1.55309998989105,14.0,2.0,1.35000002384186,-1.27699995040894,45.6244010925293,2.4121196269989,21.0,11.0
-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%29,2.0,-0.254099994897842,27.0,4.0,2.23000001907349,2.17000007629395,44.3172988891602,0.0645668134093285,37.0,20.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,6.0,-0.125900000333786,5.0,1.0,1.67999994754791,0.680999994277954,24.7532005310059,0.0158508103340864,15.0,3.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,3.0,0.878000020980835,12.0,3.0,2.11999988555908,1.62899994850159,49.1493988037109,0.770883977413177,23.0,10.0
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,4.0,0.134100005030632,11.0,2.0,2.00999999046326,0.172000005841255,42.0176010131836,0.0179828107357025,24.0,5.0
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,2.0,0.0834000036120415,11.0,2.0,2.00999999046326,0.745999991893768,50.5564002990723,0.00695555983111262,21.0,8.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,2.0,1.02269995212555,16.0,3.0,2.45000004768372,1.54799997806549,64.6376037597656,1.04591524600983,25.0,15.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,-0.621299982070923,9.0,0.0,1.78999996185303,0.409000009298325,42.771598815918,0.386013686656952,16.0,8.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,9.0,-0.499000012874603,8.0,3.0,1.78999996185303,2.0699999332428,30.1527004241943,0.249000996351242,20.0,5.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,2.0,-0.641600012779236,5.0,1.0,1.57000005245209,-0.861999988555908,17.0060005187988,0.411650568246841,11.0,0.0
-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%2C1-4H3,7.0,-0.099200002849102,31.0,7.0,3.54999995231628,4.57399988174438,105.645500183105,0.00984064023941755,65.0,4.0
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.0,-1.35080003738403,12.0,0.0,1.46000003814697,0.296000003814697,38.5666007995605,1.82466065883636,16.0,8.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.0,0.548799991607666,13.0,2.0,1.57000005245209,2.68199992179871,11.273699760437,0.301181435585022,19.0,12.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,5.0,1.8614000082016,4.0,1.0,2.00999999046326,2.34800004959106,24.5764007568359,3.46480989456177,13.0,4.0
-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%29,0.0,1.82760000228882,22.0,1.0,2.55999994277954,1.48300004005432,84.3552017211914,3.34012174606323,31.0,17.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,-0.344300001859665,6.0,0.0,1.67999994754791,-0.174999997019768,24.4801998138428,0.118542492389679,16.0,0.0
-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%2C1H3,5.0,-0.24889999628067,18.0,4.0,2.67000007629395,2.30900001525879,65.4906005859375,0.0619512088596821,36.0,6.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,1.03320002555847,10.0,4.0,1.12999999523163,1.20700001716614,42.2757987976074,1.06750226020813,18.0,7.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,3.0,0.757499992847443,10.0,2.0,1.67999994754791,0.722000002861023,45.0453987121582,0.57380622625351,21.0,0.0
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,2.0,-1.48800003528595,10.0,1.0,1.67999994754791,-1.56200003623962,32.7886009216309,2.21414399147034,20.0,1.0
-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%29,2.0,-0.0487999990582466,17.0,2.0,2.33999991416931,1.86800003051758,62.2924003601074,0.00238144001923501,30.0,6.0
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,3.0,2.89599990844727,10.0,1.0,1.89999997615814,2.74000000953674,50.6747016906738,8.38681602478027,15.0,6.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,-0.0716999992728233,3.0,0.0,1.46000003814697,0.32600000500679,13.9007997512817,0.00514088990166783,9.0,3.0
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,5.0,-1.45299994945526,4.0,2.0,1.35000002384186,-1.49899995326996,20.5730991363525,2.11120891571045,13.0,2.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,7.0,1.07599997520447,6.0,2.0,2.00999999046326,1.5110000371933,32.5885009765625,1.15777599811554,15.0,6.0
-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%2C1H2,0.0,2.33809995651245,23.0,0.0,2.00999999046326,3.00500011444092,76.1249008178711,5.46671152114868,27.0,2.0
-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,4.0,4.40570020675659,19.0,2.0,2.55999994277954,4.06599998474121,88.3156967163086,19.410192489624,26.0,14.0
-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%29,10.0,-0.865499973297119,19.0,7.0,2.23000001907349,0.953999996185303,74.4692993164062,0.749090254306793,38.0,13.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,-0.141599997878075,4.0,0.0,1.67999994754791,0.270000010728836,15.6279001235962,0.0200505591928959,10.0,0.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,3.0,1.73790001869202,11.0,3.0,2.45000004768372,2.51500010490417,51.2809982299805,3.02029633522034,23.0,7.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,8.0,0.597400009632111,7.0,5.0,1.89999997615814,1.81400001049042,36.3188018798828,0.356886774301529,20.0,2.0
-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%2C1-2H3,0.0,-3.09120011329651,49.0,0.0,3.44000005722046,-2.21799993515015,146.364196777344,9.55551719665527,64.0,15.0
-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%29,11.0,-1.3808000087738,20.0,7.0,1.89999997615814,-2.07399988174438,70.2841033935547,1.90660858154297,35.0,13.0
-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%2C1H3,7.0,2.66939997673035,22.0,5.0,2.67000007629395,1.82099997997284,90.053596496582,7.12569618225098,35.0,6.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,4.25909996032715,18.0,1.0,2.23000001907349,4.27099990844727,83.0523986816406,18.1399326324463,22.0,12.0
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,-0.397199988365173,3.0,0.0,1.57000005245209,-0.386000007390976,12.7243995666504,0.157767847180367,8.0,0.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,4.0,1.20179998874664,3.0,0.0,1.67999994754791,1.86199998855591,20.6812992095947,1.44432318210602,9.0,2.0
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,5.0,0.446099996566772,4.0,1.0,1.57000005245209,0.864000022411346,21.1310005187988,0.199005216360092,10.0,1.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,2.0,-0.954599976539612,8.0,1.0,1.67999994754791,0.818000018596649,26.8162994384766,0.911261141300201,18.0,3.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,1.0,-0.761099994182587,13.0,3.0,1.57000005245209,0.759999990463257,50.7221984863281,0.579273223876953,23.0,5.0
-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%29,8.0,2.80049991607666,22.0,5.0,2.89000010490417,2.48799991607666,90.2861022949219,7.84280014038086,38.0,12.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,1.00199997425079,2.0,0.0,1.57000005245209,1.54900002479553,14.7774000167847,1.00400400161743,6.0,2.0
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,3.0,1.09700000286102,2.0,0.0,1.57000005245209,1.39800000190735,15.6061000823975,1.20340895652771,8.0,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,3.0,1.24150002002716,2.0,0.0,1.57000005245209,1.73599994182587,18.589599609375,1.54132223129272,8.0,0.0
-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%2B1,4.0,0.232800006866455,18.0,4.0,2.00999999046326,0.681999981403351,64.4306030273438,0.0541958399116993,32.0,6.0
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.65310001373291,8.0,0.0,2.11999988555908,0.926999986171722,38.7876014709473,0.426539599895477,17.0,7.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,5.0,1.50109994411469,4.0,1.0,1.57000005245209,2.03699994087219,25.2399997711182,2.25330114364624,11.0,0.0
-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,-0.634299993515015,16.0,2.0,2.45000004768372,0.757000029087067,69.2856979370117,0.402336478233337,27.0,15.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,2.0,1.01540005207062,8.0,1.0,2.11999988555908,1.06299996376038,36.029598236084,1.03103721141815,14.0,8.0
-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%2C1-3H2,1.0,5.04790019989014,19.0,2.0,1.67999994754791,4.52099990844727,80.5724029541016,25.481294631958,26.0,2.0
-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%2C2-3H3,4.0,1.32949995994568,28.0,2.0,3.54999995231628,3.98399996757507,93.5656967163086,1.76757025718689,53.0,4.0
-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%29,3.0,0.364499986171722,11.0,2.0,1.78999996185303,0.88400000333786,45.2159996032715,0.132860243320465,21.0,7.0
-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%2C1-6H3,29.0,-2.49959993362427,28.0,21.0,3.54999995231628,9.37199974060059,108.505699157715,6.2480001449585,80.0,5.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,10.0,1.23570001125336,9.0,5.0,2.11999988555908,2.18600010871887,39.9681015014648,1.52695453166962,24.0,3.0
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0,5.21360015869141,18.0,0.0,1.78999996185303,4.35300016403198,76.4124984741211,27.1816253662109,26.0,2.0
-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%2C1H2,0.0,4.24259996414185,20.0,0.0,1.67999994754791,4.35500001907349,78.1775970458984,17.9996547698975,24.0,2.0
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.0,3.03819990158081,21.0,0.0,1.67999994754791,3.03200006484985,73.127197265625,9.23065948486328,23.0,2.0
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.0,2.6774001121521,16.0,2.0,2.67000007629395,3.03699994087219,70.3940963745117,7.16847085952759,26.0,7.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.0,0.154499992728233,10.0,1.0,2.11999988555908,0.955999970436096,45.4310989379883,0.023870250210166,21.0,8.0
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,7.0,-0.625699996948242,6.0,2.0,1.57000005245209,0.550999999046326,27.4659996032715,0.391500502824783,15.0,5.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,-0.706900000572205,5.0,0.0,1.78999996185303,0.526000022888184,16.86669921875,0.499707609415054,13.0,0.0
-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%2C1H3,4.0,0.229800000786781,25.0,5.0,3.10999989509583,2.36999988555908,95.2453002929688,0.0528080388903618,43.0,18.0
-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%29,3.0,0.563000023365021,31.0,4.0,2.23000001907349,-0.305999994277954,113.425003051758,0.316969007253647,45.0,27.0
-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%29,5.0,-1.93599998950958,13.0,3.0,1.35000002384186,-1.98099994659424,43.4147987365723,3.74809598922729,27.0,3.0
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,4.0,0.906000018119812,12.0,3.0,2.33999991416931,0.680000007152557,52.488899230957,0.820836007595062,24.0,7.0
-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%29,6.0,-0.297300010919571,16.0,6.0,2.33999991416931,1.24899995326996,68.1613006591797,0.0883872881531715,35.0,9.0
-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,-1.27579998970032,25.0,13.0,3.0,3.28099989891052,93.1712036132812,1.62766563892365,54.0,8.0
-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,-2.28920006752014,25.0,19.0,3.44000005722046,7.35599994659424,92.5029983520508,5.24043655395508,68.0,3.0
-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%2C1-2H3,0.0,0.915000021457672,17.0,1.0,2.77999997138977,1.18599998950958,75.1350021362305,0.837225019931793,32.0,14.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,0.862399995326996,6.0,3.0,1.78999996185303,0.955999970436096,26.3542995452881,0.743733763694763,15.0,5.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,2.14079999923706,8.0,0.0,1.89999997615814,1.97000002861023,40.3881988525391,4.58302450180054,12.0,6.0
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,6.0,-1.52900004386902,5.0,3.0,1.67999994754791,0.560000002384186,25.0181999206543,2.33784103393555,18.0,2.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,2.0,-0.602800011634827,7.0,1.0,1.78999996185303,0.382999986410141,8.89589977264404,0.363367825746536,13.0,5.0
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,10.0,-1.29809999465942,9.0,6.0,1.67999994754791,-2.06399989128113,38.8650016784668,1.68506360054016,25.0,0.0
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,7.0,1.38090002536774,6.0,4.0,1.57000005245209,1.54999995231628,31.6991004943848,1.90688478946686,15.0,0.0
-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%2C1H3,2.0,-1.13530004024506,28.0,1.0,2.77999997138977,1.65199995040894,90.2273025512695,1.28890609741211,36.0,18.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,3.0,0.697700023651123,10.0,1.0,1.67999994754791,2.77900004386902,8.50139999389648,0.486785292625427,14.0,9.0
-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%29,0.0,1.8396999835968,21.0,2.0,2.67000007629395,1.55400002002716,78.5282974243164,3.38449597358704,31.0,6.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,-0.445600003004074,13.0,0.0,2.33999991416931,0.129999995231628,56.2523994445801,0.198559358716011,22.0,12.0
-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%29,4.0,-0.180999994277954,18.0,4.0,1.35000002384186,2.51999998092651,25.4272003173828,0.0327610000967979,23.0,17.0
-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%29,3.0,-2.74819993972778,20.0,4.0,1.78999996185303,-1.40199995040894,62.8157997131348,7.55260324478149,35.0,5.0
-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,-0.560000002384186,14.0,3.0,2.11999988555908,0.867999970912933,58.6713981628418,0.31360000371933,28.0,11.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,-1.55309998989105,9.0,0.0,1.78999996185303,0.180000007152557,39.6609001159668,2.4121196269989,17.0,9.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,-0.356000006198883,11.0,0.0,1.89999997615814,1.14199995994568,38.6888008117676,0.126736000180244,16.0,9.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,3.0,1.04019999504089,13.0,2.0,2.33999991416931,2.47099995613098,50.7649993896484,1.08201599121094,22.0,8.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.0,-0.848299980163574,12.0,2.0,1.67999994754791,1.20899999141693,14.4237003326416,0.719612896442413,20.0,11.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,0.75110000371933,12.0,0.0,2.45000004768372,1.67700004577637,52.7025985717773,0.564151227474213,20.0,11.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,1.01489996910095,10.0,1.0,2.23000001907349,1.00499999523163,39.464900970459,1.03002202510834,17.0,6.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,3.0,0.543099999427795,2.0,0.0,1.57000005245209,1.08800005912781,10.1890001296997,0.294957607984543,6.0,2.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,3.0,4.00790023803711,16.0,2.0,3.0,4.46000003814697,72.6567001342773,16.0632629394531,40.0,7.0
-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,0.0,2.29620003700256,31.0,0.0,3.88000011444092,2.8840000629425,111.360397338867,5.27253437042236,40.0,24.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,9.0,-1.26059997081757,8.0,5.0,2.23000001907349,2.85500001907349,35.0635986328125,1.58911240100861,27.0,0.0
-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%29,2.0,0.445600003004074,22.0,2.0,2.55999994277954,0.644999980926514,81.4896011352539,0.198559358716011,40.0,8.0
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,5.0,-0.670000016689301,4.0,1.0,1.12999999523163,-0.663999974727631,16.2616004943848,0.448900014162064,10.0,5.0
-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%2C5-8H2,2.0,-0.160999998450279,18.0,6.0,2.33999991416931,0.569999992847443,61.7322006225586,0.0259210001677275,30.0,8.0
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,6.0,-0.94650000333786,5.0,2.0,1.46000003814697,-1.20700001716614,24.0685005187988,0.895862221717834,14.0,4.0
-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%29,5.0,0.0452000014483929,20.0,3.0,2.00999999046326,-0.216000005602837,77.581901550293,0.00204304000362754,32.0,17.0
-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,5.0,4.80690002441406,20.0,3.0,2.45000004768372,4.05600023269653,93.4157028198242,23.1062870025635,28.0,6.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,4.0,1.68799996376038,3.0,0.0,1.46000003814697,1.93299996852875,20.460599899292,2.84934401512146,6.0,2.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,1.02180004119873,9.0,0.0,2.00999999046326,1.08200001716614,43.5037994384766,1.04407525062561,17.0,7.0
-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%2C1-2H3,6.0,1.97979998588562,21.0,4.0,3.22000002861023,4.05200004577637,91.2618026733398,3.9196081161499,40.0,16.0
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,4.0,0.459100008010864,10.0,3.0,2.11999988555908,0.882000029087067,47.4837989807129,0.210772812366486,22.0,6.0
-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,-0.172900006175041,17.0,0.0,2.23000001907349,1.74300003051758,62.4096984863281,0.0298944097012281,25.0,14.0
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,5.0,-0.657800018787384,4.0,0.0,0.910000026226044,-1.76400005817413,13.1971998214722,0.432700842618942,7.0,5.0
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,10.0,-1.12549996376038,9.0,5.0,1.89999997615814,1.94200003147125,38.3126983642578,1.26675021648407,24.0,5.0
-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%29,30.0,-0.275499999523163,29.0,15.0,2.55999994277954,2.73799991607666,106.290199279785,0.0759002491831779,68.0,4.0
-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,4.0,4.31829977035522,19.0,3.0,2.55999994277954,3.40300011634827,87.8585968017578,18.6477146148682,28.0,6.0
-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,6.0,2.43160009384155,21.0,3.0,2.33999991416931,6.1100001335144,37.0377998352051,5.91267871856689,29.0,6.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,10.0,-0.0163000002503395,9.0,4.0,0.800000011920929,0.47299998998642,25.9393005371094,0.00026569000328891,15.0,9.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,4.0,0.0841000005602837,14.0,5.0,1.46000003814697,0.834999978542328,55.7243003845215,0.0070728100836277,29.0,5.0
-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%2C1H3,2.0,0.691200017929077,18.0,1.0,2.77999997138977,2.05100011825562,74.5651016235352,0.477757453918457,30.0,14.0
-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%29,7.0,-0.354999989271164,16.0,5.0,1.01999998092651,-1.21200001239777,33.9707984924316,0.126025006175041,27.0,8.0
-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%29,4.0,0.321799993515015,11.0,1.0,2.00999999046326,0.61599999666214,45.7897987365723,0.103555239737034,20.0,10.0
-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%2C1-4H3,11.0,2.4867000579834,21.0,9.0,2.45000004768372,2.3840000629425,90.7237014770508,6.18367671966553,44.0,7.0
-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%29,2.0,0.659500002861023,21.0,3.0,1.35000002384186,0.365000009536743,19.2740001678467,0.434940248727798,32.0,8.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.0,1.91530001163483,8.0,1.0,2.33999991416931,2.93700003623962,39.8829002380371,3.66837406158447,16.0,8.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,4.0,-0.280600011348724,3.0,0.0,1.24000000953674,0.34799998998642,8.30230045318604,0.0787363573908806,7.0,2.0
-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%29,3.0,0.239399999380112,17.0,3.0,1.46000003814697,1.51699995994568,22.1271991729736,0.0573123581707478,21.0,16.0
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,4.0,-0.6632000207901,3.0,1.0,1.46000003814697,-0.367000013589859,18.5746002197266,0.439834237098694,12.0,2.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,-0.621299982070923,9.0,0.0,1.78999996185303,0.409000009298325,42.771598815918,0.386013686656952,16.0,8.0
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,12.0,1.12810003757477,11.0,8.0,1.46000003814697,0.898000001907349,48.6879005432129,1.27260959148407,23.0,0.0
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,4.0,1.32850003242493,11.0,2.0,2.00999999046326,1.51600003242493,45.5429992675781,1.76491224765778,21.0,10.0
-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%2C1H3,2.0,0.217899993062019,18.0,3.0,2.45000004768372,2.33699989318848,70.7602996826172,0.0474804118275642,30.0,16.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,5.0,0.924300014972687,4.0,2.0,1.35000002384186,0.833999991416931,22.2912998199463,0.854330480098724,9.0,0.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,4.0,-1.70729994773865,10.0,2.0,1.67999994754791,-1.71599996089935,38.8917999267578,2.91487336158752,17.0,10.0
-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%2C1-3H3,6.0,3.6470000743866,30.0,8.0,4.09999990463257,6.34200000762939,132.098602294922,13.3006086349487,57.0,21.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,3.37639999389648,7.0,1.0,1.01999998092651,3.88199996948242,41.8779983520508,11.4000768661499,8.0,0.0
-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%29,2.0,-0.47189998626709,17.0,3.0,1.67999994754791,2.20499992370605,19.2633991241455,0.222689613699913,28.0,9.0
-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,-2.37120008468628,17.0,1.0,2.33999991416931,-0.582000017166138,73.6706008911133,5.62258958816528,30.0,16.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,1.82099997997284,3.0,0.0,1.24000000953674,2.41199994087219,24.172700881958,3.31604099273682,5.0,0.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,2.0,-0.0983999967575073,11.0,2.0,1.78999996185303,2.23900008201599,10.2016000747681,0.00968256033957005,18.0,10.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,2.0,-0.291900008916855,9.0,1.0,2.00999999046326,0.564000010490417,41.1491012573242,0.0852056071162224,18.0,8.0
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,2.0,-0.494700014591217,11.0,2.0,1.78999996185303,-0.572000026702881,44.8667984008789,0.244728088378906,19.0,11.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,4.0,3.58459997177124,4.0,0.0,1.12999999523163,2.86400008201599,26.8490009307861,12.8493576049805,5.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,-0.261799991130829,6.0,0.0,1.67999994754791,-0.379999995231628,22.0869998931885,0.0685392394661903,14.0,0.0
-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,-0.538999974727631,24.0,0.0,2.89000010490417,2.46499991416931,85.2645034790039,0.290520995855331,45.0,13.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,0.759599983692169,17.0,1.0,2.33999991416931,1.55599999427795,76.0034027099609,0.576992154121399,26.0,14.0
-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,-0.810400009155273,17.0,0.0,2.23000001907349,1.15900003910065,52.7211990356445,0.656748175621033,35.0,3.0
-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,0.0,3.58100008964539,26.0,0.0,3.88000011444092,6.65000009536743,103.743797302246,12.8235607147217,36.0,22.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,2.02480006217957,3.0,0.0,1.24000000953674,2.75,26.9811992645264,4.09981489181519,5.0,0.0
-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,0.0,0.370599985122681,20.0,0.0,2.55999994277954,0.206000000238419,70.934196472168,0.137344360351562,26.0,18.0
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,6.0,-0.300999999046326,5.0,1.0,1.24000000953674,0.667999982833862,19.657600402832,0.090600997209549,10.0,6.0
-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%2C1-4H3,3.0,1.85199999809265,21.0,4.0,3.0,2.47399997711182,93.3126983642578,3.42990398406982,41.0,16.0
-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%29,4.0,0.636699974536896,13.0,3.0,2.23000001907349,1.36000001430511,55.1216011047363,0.40538689494133,26.0,10.0
-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,-0.456800013780594,17.0,0.0,2.45000004768372,0.953999996185303,61.1085014343262,0.208666235208511,30.0,7.0
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,10.0,0.972699999809265,9.0,3.0,1.46000003814697,1.63300001621246,40.3573989868164,0.946145296096802,20.0,6.0
-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%29,2.0,0.0531000010669231,17.0,3.0,1.46000003814697,2.11700010299683,31.3509006500244,0.00281961006112397,24.0,10.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.575399994850159,8.0,0.0,1.89999997615814,0.901000022888184,39.2218017578125,0.33108514547348,14.0,7.0
-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%29,3.0,-0.994899988174438,22.0,5.0,1.78999996185303,0.88400000333786,33.6077995300293,0.989826023578644,32.0,14.0
-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%29,4.0,0.81690001487732,21.0,3.0,2.55999994277954,1.78699994087219,83.5300979614258,0.667325615882874,35.0,18.0
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,5.0,0.46450001001358,11.0,2.0,2.00999999046326,1.87300002574921,47.4842987060547,0.215760245919228,21.0,10.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,6.0,1.97959995269775,5.0,2.0,1.67999994754791,1.94000005722046,30.9741992950439,3.91881608963013,12.0,2.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,3.0,-0.0465999990701675,9.0,1.0,1.78999996185303,2.89400005340576,2.88579988479614,0.00217155995778739,14.0,9.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,1.94640004634857,10.0,0.0,1.67999994754791,2.46600008010864,46.7098999023438,3.78847289085388,13.0,7.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,2.42880010604858,5.0,0.0,1.24000000953674,3.02600002288818,30.9454002380371,5.89906930923462,6.0,2.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,5.0,0.573300004005432,4.0,0.0,1.78999996185303,0.800999999046326,22.0650997161865,0.328672885894775,15.0,0.0
-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%29,7.0,1.99810004234314,19.0,4.0,2.33999991416931,2.25799989700317,73.4293975830078,3.99240350723267,32.0,7.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,-0.0447000004351139,5.0,0.0,1.57000005245209,-0.138999998569489,15.5530996322632,0.00199808995239437,9.0,3.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,-0.884400010108948,6.0,0.0,1.24000000953674,0.347000002861023,18.7336006164551,0.782163381576538,12.0,5.0
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,15.0,1.72119998931885,14.0,6.0,2.00999999046326,3.44000005722046,70.0038986206055,2.96252942085266,32.0,3.0
-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%29,5.0,2.52049994468689,22.0,4.0,2.23000001907349,1.17999994754791,87.6377029418945,6.3529200553894,39.0,9.0
-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%2C1-3H3,8.0,1.09650003910065,21.0,6.0,3.0,0.94599997997284,89.5445022583008,1.20231223106384,42.0,6.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.0,0.278899997472763,8.0,1.0,1.89999997615814,0.377000004053116,36.4939994812012,0.0777852088212967,14.0,6.0
-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%29,6.0,0.59799998998642,14.0,4.0,1.24000000953674,1.09899997711182,31.4605007171631,0.357603996992111,23.0,12.0
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.0,-0.252600014209747,10.0,0.0,1.67999994754791,0.986000001430511,47.4878005981445,0.0638067573308945,16.0,8.0
-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%2C17H2,6.0,1.60720002651215,20.0,5.0,2.89000010490417,3.10800004005432,84.3436965942383,2.58309173583984,34.0,10.0
-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%2C4-5H2,3.0,0.0781999975442886,17.0,1.0,2.45000004768372,4.86499977111816,12.6166000366211,0.00611524004489183,26.0,9.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,4.0,0.655900001525879,11.0,2.0,2.00999999046326,1.22899997234344,43.3296012878418,0.430204808712006,19.0,10.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,0.110399998724461,16.0,2.0,2.45000004768372,0.731000006198883,75.4600982666016,0.0121881598606706,27.0,7.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,-1.63800001144409,16.0,12.0,2.23000001907349,3.35999989509583,60.3110008239746,2.68304395675659,44.0,5.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,0.767099976539612,12.0,0.0,2.23000001907349,0.76800000667572,44.7696990966797,0.588442385196686,19.0,9.0
-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%29,5.0,0.202900007367134,13.0,2.0,2.00999999046326,0.888000011444092,50.4095001220703,0.0411684103310108,21.0,13.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.351799994707108,6.0,0.0,1.46000003814697,0.122000001370907,26.6289005279541,0.123763240873814,12.0,3.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,-1.00600004196167,8.0,0.0,1.46000003814697,-0.90200001001358,26.2705993652344,1.01203596591949,12.0,8.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,1.54589998722076,10.0,0.0,2.33999991416931,1.28900003433228,47.3516006469727,2.38980674743652,23.0,7.0
-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%2C1-2H3,2.0,0.689499974250793,20.0,4.0,2.89000010490417,2.06800007820129,86.6268005371094,0.475410252809525,36.0,17.0
-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%2C1H3,0.0,0.746500015258789,20.0,0.0,2.77999997138977,0.479000002145767,75.5550003051758,0.557262241840363,29.0,17.0
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,7.0,1.44840002059937,6.0,1.0,1.12999999523163,1.02999997138977,28.1583003997803,2.09786248207092,8.0,3.0
-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%2C21-22H2,0.0,0.715399980545044,24.0,2.0,3.22000002861023,1.83599996566772,101.539497375488,0.511797189712524,39.0,22.0
-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%2C2H3,2.0,1.00919997692108,25.0,0.0,3.44000005722046,2.48000001907349,85.42919921875,1.01848459243774,48.0,2.0
-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%29,3.0,-1.88810002803802,57.0,9.0,3.22000002861023,1.7610000371933,203.248397827148,3.56492161750793,79.0,52.0
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,5.0,-1.24100005626678,4.0,2.0,1.57000005245209,-0.00899999961256981,22.1065998077393,1.54008102416992,15.0,2.0
-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%29,4.0,-1.24890005588531,30.0,6.0,2.33999991416931,0.386000007390976,108.446899414062,1.55975115299225,42.0,28.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,4.0,0.208299994468689,14.0,2.0,2.23000001907349,0.847000002861023,51.972900390625,0.0433888882398605,23.0,8.0
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,4.0,1.80560004711151,14.0,6.0,2.11999988555908,0.955999970436096,61.850399017334,3.26019144058228,26.0,6.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,50.0,-4.60459995269775,49.0,31.0,3.44000005722046,1.73099994659424,161.808502197266,21.2023410797119,109.0,3.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.0,1.80079996585846,3.0,1.0,1.46000003814697,2.41599988937378,26.6226005554199,3.24288058280945,8.0,0.0
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,7.0,-1.81700003147125,6.0,4.0,1.78999996185303,1.12899994850159,27.9298000335693,3.30148911476135,21.0,2.0
-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%2Fh1-5H3,3.0,2.70040011405945,21.0,4.0,1.78999996185303,4.47599983215332,38.7883987426758,7.29216003417969,36.0,15.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,1.40339994430542,6.0,0.0,2.11999988555908,2.08200001716614,30.9557991027832,1.96953153610229,12.0,6.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,4.16340017318726,12.0,0.0,1.46000003814697,3.83400011062622,54.0810012817383,17.3339004516602,18.0,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,-0.543600022792816,9.0,0.0,2.00999999046326,0.0130000002682209,42.3373985290527,0.295500963926315,19.0,8.0
-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%2C1-2H3,13.0,-2.11150002479553,23.0,10.0,3.0,4.09899997711182,87.2708969116211,4.4584321975708,50.0,8.0
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0,1.21889996528625,14.0,1.0,2.67000007629395,2.16000008583069,63.0211982727051,1.48571717739105,24.0,13.0
-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%29,2.0,-0.244200006127357,40.0,4.0,2.55999994277954,-0.224000006914139,138.330795288086,0.0596336387097836,69.0,6.0
-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%29,2.0,0.392899990081787,15.0,2.0,1.46000003814697,1.60199999809265,29.1082000732422,0.154370412230492,21.0,8.0
-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%2C1-5H3,10.0,-0.759100019931793,36.0,5.0,3.76999998092651,1.95899999141693,124.11319732666,0.57623279094696,77.0,4.0
-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%2C1-3H3,8.0,2.78870010375977,22.0,5.0,2.89000010490417,2.96399998664856,90.8908004760742,7.77684783935547,38.0,13.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,4.0,1.41499996185303,3.0,1.0,1.89999997615814,1.9559999704361,20.2943992614746,2.00222492218018,10.0,4.0
-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%2C1H3,2.0,0.0678000003099442,22.0,1.0,2.55999994277954,3.65100002288818,19.0799007415771,0.00459684012457728,29.0,19.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,1.94780004024506,11.0,0.0,2.55999994277954,3.22399997711182,49.1528015136719,3.7939248085022,18.0,10.0
-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%2C1-4H3,1.0,-1.10309994220734,29.0,1.0,3.0,-1.05200004577637,94.7273025512695,1.21682965755463,54.0,4.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,10.0,-1.6085000038147,9.0,6.0,2.11999988555908,1.31500005722046,41.0503005981445,2.58727216720581,30.0,2.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,5.0,-1.19690001010895,4.0,1.0,1.35000002384186,-1.62999999523163,19.7747001647949,1.43256962299347,11.0,4.0
-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%29,2.0,-0.553399980068207,17.0,2.0,2.11999988555908,1.38499999046326,57.1469993591309,0.306251555681229,31.0,8.0
-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%29,8.0,3.22259998321533,16.0,2.0,2.33999991416931,2.78099989891052,69.1766967773438,10.3851509094238,27.0,9.0
-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%29,4.0,0.0803000032901764,16.0,4.0,1.89999997615814,2.49499988555908,28.3962001800537,0.00644809007644653,28.0,13.0
-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%29,7.0,1.87860000133514,19.0,9.0,2.45000004768372,3.21099996566772,81.5868988037109,3.52913784980774,38.0,7.0
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,1.0,1.96370005607605,8.0,1.0,2.11999988555908,1.86699998378754,40.0634994506836,3.85611772537231,15.0,6.0
-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%29,0.0,0.273499995470047,18.0,0.0,2.33999991416931,1.92400002479553,66.6917037963867,0.0748022496700287,28.0,14.0
-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%29,4.0,-1.02199995517731,63.0,5.0,4.42999982833862,2.26399993896484,222.723495483398,1.04448401927948,117.0,26.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,6.0,0.965200006961823,5.0,1.0,1.24000000953674,0.570999979972839,22.619499206543,0.931611061096191,8.0,3.0
-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%2C16-17H2,0.0,1.21580004692078,18.0,2.0,2.45000004768372,1.65600001811981,80.6044006347656,1.47816967964172,29.0,7.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,4.0,-0.377700001001358,3.0,0.0,1.46000003814697,-1.38499999046326,19.5755004882812,0.142657294869423,12.0,2.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,10.0,-1.86699998378754,9.0,7.0,2.11999988555908,3.28399991989136,39.4682006835938,3.48568892478943,30.0,2.0
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0,1.21889996528625,14.0,1.0,2.67000007629395,2.37100005149841,63.0211982727051,1.48571717739105,24.0,13.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,5.0,1.95550000667572,4.0,1.0,1.35000002384186,2.15799999237061,25.7096996307373,3.8239803314209,8.0,0.0
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,2.0,-1.24259996414185,9.0,1.0,1.78999996185303,1.17599999904633,29.7278995513916,1.54405474662781,21.0,3.0
-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%29,13.0,0.60699999332428,22.0,9.0,3.0,4.05499982833862,90.397102355957,0.368449002504349,49.0,8.0
-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%2C1-4H3,3.0,2.41380000114441,20.0,4.0,3.10999989509583,2.9760000705719,91.3106002807617,5.82643032073975,41.0,7.0
-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%29,3.0,-4.57040023803711,63.0,9.0,2.11999988555908,-2.71399998664856,217.592407226562,20.8885555267334,82.0,58.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,1.51820003986359,4.0,1.0,1.57000005245209,2.09899997711182,25.2765998840332,2.30493116378784,9.0,2.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,2.44409990310669,5.0,1.0,1.24000000953674,2.81100010871887,31.2667999267578,5.97362470626831,8.0,0.0
-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%29,9.0,-0.522899985313416,21.0,9.0,1.57000005245209,1.34500002861023,64.0654983520508,0.273424416780472,40.0,7.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.65310001373291,8.0,0.0,2.11999988555908,0.926999986171722,38.7876014709473,0.426539599895477,17.0,7.0
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,6.0,0.655700027942657,5.0,2.0,1.46000003814697,0.949999988079071,19.2166004180908,0.429942488670349,11.0,6.0
-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,3.0,1.2878999710083,19.0,3.0,2.11999988555908,4.76300001144409,15.7361001968384,1.65868639945984,25.0,16.0
-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,-0.851700007915497,21.0,1.0,2.00999999046326,-0.119999997317791,70.2317962646484,0.725392878055573,36.0,6.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,1.07290005683899,2.0,0.0,1.35000002384186,1.51900005340576,16.4382991790771,1.15111446380615,5.0,0.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,6.0,0.981800019741058,5.0,1.0,1.89999997615814,1.32000005245209,26.8162994384766,0.963931262493134,18.0,0.0
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,8.0,-1.10430002212524,7.0,5.0,1.89999997615814,0.66100001335144,30.042200088501,1.21947848796844,22.0,0.0
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,11.0,-1.41349995136261,10.0,6.0,2.00999999046326,2.51099991798401,41.2243003845215,1.99798226356506,27.0,5.0
-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%2C1-2H3,5.0,0.404100000858307,16.0,4.0,2.11999988555908,1.4099999666214,66.2997970581055,0.163296803832054,31.0,13.0
-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,-1.77540004253387,16.0,0.0,2.11999988555908,0.861999988555908,45.557300567627,3.15204524993896,32.0,3.0
-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%2C3-4H2,5.0,3.23449993133545,17.0,2.0,1.67999994754791,2.26799988746643,68.1818008422852,10.4619903564453,24.0,5.0
-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%29,7.0,1.40639996528625,21.0,4.0,1.24000000953674,2.45199990272522,27.209400177002,1.97796094417572,24.0,16.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,5.0,-0.468600004911423,4.0,1.0,1.57000005245209,-0.0439999997615814,18.0569000244141,0.219585955142975,9.0,5.0
-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%2C3H2,0.0,3.06080007553101,21.0,0.0,2.11999988555908,4.1560001373291,78.0286026000977,9.36849689483643,26.0,2.0
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.0,0.75110000371933,12.0,0.0,2.45000004768372,1.46599996089935,52.7025985717773,0.564151227474213,20.0,11.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,0.277200013399124,8.0,0.0,1.89999997615814,0.653999984264374,34.1668014526367,0.076839841902256,14.0,8.0
-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%2C9-10H2,0.0,0.777999997138977,23.0,0.0,2.77999997138977,0.363999992609024,81.3386001586914,0.605283975601196,32.0,18.0
-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%29,50.0,-4.60459995269775,49.0,31.0,3.44000005722046,1.73099994659424,161.808502197266,21.2023410797119,109.0,3.0
-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%29,7.0,-1.18350005149841,13.0,3.0,1.78999996185303,0.0509999990463257,47.5084991455078,1.40067219734192,22.0,12.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,10.0,-0.479900002479553,9.0,5.0,1.67999994754791,-1.49500000476837,40.1720008850098,0.230304002761841,23.0,3.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,10.0,3.57340002059937,28.0,6.0,3.32999992370605,4.36899995803833,114.379302978516,12.7691879272461,55.0,19.0
-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%2C1-6H3,7.0,-0.0489999987185001,36.0,9.0,3.10999989509583,1.69200003147125,113.26969909668,0.00240099988877773,67.0,3.0
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.0,0.0270000007003546,9.0,0.0,1.35000002384186,-0.628000020980835,26.5935001373291,0.00072900002123788,12.0,8.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,0.555599987506866,3.0,0.0,1.46000003814697,0.742999970912933,20.3145999908447,0.30869135260582,9.0,2.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,14.0,2.20379996299744,13.0,9.0,1.24000000953674,1.60500001907349,56.1287002563477,4.85673427581787,26.0,5.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.0,1.51470005512238,8.0,1.0,2.33999991416931,2.93799996376038,40.0862007141113,2.2943160533905,18.0,6.0
-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%29,0.0,0.0472999997437,17.0,0.0,2.45000004768372,1.28199994564056,61.2617988586426,0.00223728991113603,30.0,7.0
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,7.0,-1.04579997062683,6.0,2.0,1.57000005245209,-0.151999995112419,25.4099998474121,1.09369766712189,14.0,5.0
-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%29,2.0,-0.625999987125397,16.0,3.0,1.35000002384186,0.989000022411346,20.8824996948242,0.391876012086868,21.0,15.0
-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%29,2.0,0.0842000022530556,18.0,2.0,2.23000001907349,2.11100006103516,64.2021026611328,0.00708964001387358,29.0,8.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,-0.378699988126755,8.0,0.0,1.46000003814697,-0.27700001001358,32.684398651123,0.143413692712784,12.0,7.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,5.0,0.0908000022172928,4.0,1.0,1.35000002384186,-0.275000005960464,20.050500869751,0.0082446401938796,11.0,3.0
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.0,1.12870001792908,15.0,1.0,2.55999994277954,1.432000041008,63.148998260498,1.27396368980408,24.0,13.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,9.0,-0.114100001752377,8.0,4.0,1.12999999523163,-0.857999980449677,29.1236000061035,0.0130188101902604,16.0,6.0
-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%2C1H3,7.0,5.79890012741089,57.0,18.0,4.98000001907349,8.41499996185303,224.199295043945,33.6272430419922,98.0,13.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,1.02180004119873,9.0,0.0,2.00999999046326,1.08200001716614,43.5037994384766,1.04407525062561,17.0,7.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.0,0.89980000257492,6.0,1.0,1.12999999523163,0.801999986171722,29.2457008361816,0.809640049934387,10.0,0.0
-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%2C1-2H3,10.0,2.73530006408691,19.0,5.0,1.57000005245209,3.21900010108948,80.5628967285156,7.48186588287354,28.0,13.0
-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%29,2.0,-0.155000001192093,15.0,2.0,1.89999997615814,-0.528999984264374,64.4610977172852,0.0240250006318092,28.0,7.0
-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%2C1-6H3,4.0,-1.58270001411438,49.0,10.0,3.88000011444092,2.32800006866455,164.028198242188,2.50493931770325,86.0,12.0
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,8.0,-0.859499990940094,7.0,4.0,1.89999997615814,2.28600001335144,27.6590995788574,0.738740265369415,21.0,3.0
-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%29,4.0,0.318199992179871,18.0,3.0,1.35000002384186,1.28699994087219,26.1991996765137,0.101251237094402,24.0,16.0
-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%29,7.0,1.89079999923706,30.0,2.0,3.54999995231628,5.31099987030029,105.400901794434,3.57512474060059,63.0,5.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,7.0,0.425300002098083,6.0,2.0,1.12999999523163,-0.149000003933907,22.8313007354736,0.180880084633827,12.0,6.0
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,3.0,0.203500002622604,9.0,2.0,2.00999999046326,0.301999986171722,43.0320014953613,0.0414122492074966,19.0,6.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,0.767099976539612,12.0,0.0,2.23000001907349,0.76800000667572,44.7696990966797,0.588442385196686,19.0,9.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,-0.130899995565414,3.0,0.0,1.57000005245209,-0.189999997615814,11.0434999465942,0.0171348098665476,7.0,0.0
-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%29,3.0,0.0623000003397465,25.0,3.0,2.67000007629395,1.49199998378754,87.6526031494141,0.00388129008933902,40.0,18.0
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,3.0,-0.0465999990701675,13.0,1.0,1.67999994754791,1.69200003147125,2.88579988479614,0.00217155995778739,19.0,11.0
-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%29,2.0,-1.28090000152588,18.0,3.0,1.35000002384186,0.880999982357025,32.3368988037109,1.64070475101471,23.0,16.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,-0.990000009536743,8.0,0.0,1.89999997615814,-0.167999997735023,38.0554008483887,0.980099976062775,16.0,8.0
-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,0.0,4.0327000617981,19.0,0.0,1.78999996185303,3.54999995231628,75.8010025024414,16.2626686096191,22.0,2.0
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,-0.0187999997287989,8.0,0.0,1.89999997615814,-0.228000000119209,31.0287990570068,0.000353440002072603,12.0,8.0
-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%29,5.0,-0.164199993014336,19.0,4.0,1.89999997615814,2.62199997901917,23.6989002227783,0.0269616395235062,26.0,18.0
-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%2C1-4H3,3.0,1.69379997253418,21.0,4.0,3.0,2.06800007820129,92.0556030273438,2.86895847320557,40.0,16.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.0,1.51180005073547,3.0,1.0,1.46000003814697,1.74000000953674,20.6555995941162,2.28553915023804,8.0,0.0
-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%29,13.0,-1.31159996986389,12.0,6.0,1.35000002384186,-1.79100000858307,38.2419013977051,1.72029459476471,22.0,3.0
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,11.0,0.234099999070168,10.0,5.0,0.910000026226044,0.737999975681305,30.2331008911133,0.0548028089106083,18.0,9.0
-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%2C1-2H3,0.0,3.9293999671936,23.0,0.0,3.66000008583069,6.29199981689453,94.1108016967773,15.4401845932007,36.0,18.0
-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%29,2.0,0.546999990940094,16.0,2.0,1.78999996185303,2.81800007820129,27.4890995025635,0.299208998680115,24.0,9.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,2.0,-0.154499992728233,11.0,1.0,1.78999996185303,1.76499998569489,12.6099996566772,0.023870250210166,19.0,10.0
-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%29,7.0,-0.139400005340576,22.0,4.0,2.00999999046326,-1.31099998950958,82.6871032714844,0.0194323603063822,40.0,10.0
-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%2C1-6H2,20.0,5.15250015258789,19.0,12.0,1.24000000953674,5.55000019073486,101.070198059082,26.5482559204102,35.0,5.0
-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%29,11.0,1.86329996585846,17.0,7.0,2.00999999046326,2.32599997520447,61.6183013916016,3.47188687324524,31.0,6.0
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,5.0,-0.29679998755455,4.0,2.0,1.57000005245209,-0.174999997019768,23.4435005187988,0.0880902409553528,13.0,2.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,0.931100010871887,16.0,2.0,2.45000004768372,1.82599997520447,70.4521026611328,0.86694723367691,25.0,14.0
-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%29,3.0,1.40190005302429,25.0,5.0,1.89999997615814,5.01800012588501,23.7744007110596,1.96532356739044,31.0,19.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,4.0,0.971199989318848,3.0,0.0,1.46000003814697,1.98599994182587,20.1837997436523,0.94322943687439,4.0,2.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,9.0,0.533599972724915,8.0,4.0,1.57000005245209,1.20200002193451,43.7966995239258,0.284728974103928,19.0,0.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,7.0,-1.46490001678467,6.0,3.0,1.57000005245209,1.92999994754791,25.7915000915527,2.14593195915222,16.0,3.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,5.0,1.90980005264282,4.0,1.0,1.78999996185303,1.24100005626678,24.7569999694824,3.64733600616455,12.0,2.0
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,4.0,0.451700001955032,3.0,1.0,1.46000003814697,0.603999972343445,20.5881004333496,0.204032883048058,9.0,0.0
-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%29,3.0,2.4423999786377,20.0,2.0,1.35000002384186,1.2849999666214,71.7750015258789,5.96531772613525,23.0,3.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,23.0,-6.03840017318726,30.0,20.0,3.44000005722046,7.50799989700317,92.7425003051758,36.4622764587402,76.0,3.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.0,0.171200007200241,16.0,0.0,2.55999994277954,1.21399998664856,63.2957000732422,0.0293094404041767,23.0,14.0
-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%29,18.0,-1.90499997138977,17.0,8.0,1.24000000953674,-3.41100001335144,57.6123008728027,3.62902498245239,33.0,6.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,2.0,2.74830007553101,13.0,1.0,1.57000005245209,3.94099998474121,61.1803016662598,7.5531530380249,16.0,7.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,3.61560010910034,12.0,0.0,1.46000003814697,4.27799987792969,59.2529983520508,13.0725631713867,12.0,6.0
-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%29,5.0,-2.9818000793457,24.0,9.0,2.45000004768372,3.78900003433228,85.3385009765625,8.89113140106201,49.0,10.0
-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%29,6.0,-0.309399992227554,14.0,4.0,1.24000000953674,2.30399990081787,23.0333995819092,0.0957283601164818,20.0,14.0
-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%29,0.0,1.10889995098114,19.0,1.0,2.45000004768372,2.82200002670288,70.9686965942383,1.22965919971466,29.0,16.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,8.0,0.85589998960495,7.0,4.0,1.89999997615814,-0.155000001192093,37.9009017944336,0.732564806938171,20.0,2.0
-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%2C15H2,0.0,0.30009999871254,19.0,0.0,2.67000007629395,0.298000007867813,71.2730026245117,0.0900600105524063,26.0,17.0
-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,-1.01160001754761,20.0,3.0,2.00999999046326,-0.734000027179718,78.3058013916016,1.02333450317383,33.0,17.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,6.0,0.10530000180006,5.0,2.0,1.67999994754791,0.694000005722046,21.1049995422363,0.0110880900174379,12.0,5.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,0.0221999995410442,15.0,1.0,2.55999994277954,0.824000000953674,66.5709991455078,0.000492840015795082,26.0,14.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,0.874100029468536,10.0,0.0,2.23000001907349,1.067999958992,39.8465003967285,0.764050781726837,17.0,7.0
-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,-0.0195000004023314,16.0,0.0,2.33999991416931,0.989000022411346,56.0433006286621,0.000380250014131889,27.0,7.0
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,6.0,-0.188199996948242,5.0,1.0,1.24000000953674,-0.869000017642975,21.3852005004883,0.0354192405939102,12.0,4.0
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,5.0,0.383700013160706,8.0,4.0,1.89999997615814,0.272000014781952,30.919900894165,0.147225692868233,18.0,2.0
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,8.0,-1.81229996681213,7.0,4.0,1.67999994754791,-0.280000001192093,30.5121002197266,3.28443121910095,20.0,4.0
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.0,-0.774100005626678,7.0,0.0,1.78999996185303,-0.170000001788139,25.3111991882324,0.599230825901031,16.0,3.0
\ No newline at end of file
+SMILES,nAromBond,naAromAtom,nAtomP,nAtomLC,ALogP,nRotB,AMR,ALogp2,MLogP,XLogP,nHBDon,nB,nAtom
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0,4.0,5.0,1.78369998931885,1.0,25.0105991363525,3.18158578872681,1.78999996185303,1.68900001049042,0.0,4.0,10.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,0.0,0.0,6.0,2.49469995498657,2.0,35.636100769043,6.2235279083252,1.46000003814697,3.0550000667572,0.0,5.0,11.0
+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%29,11.0,10.0,14.0,0.0,-0.32039999961853,0.0,64.7283020019531,0.102656163275242,2.11999988555908,1.47300004959106,2.0,18.0,27.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,6.0,6.0,8.0,3.0,1.2393000125885,4.0,57.9244995117188,1.53586447238922,2.45000004768372,2.54399991035461,0.0,13.0,27.0
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,0.0,6.0,18.0,-1.90499997138977,8.0,57.6123008728027,3.62902498245239,1.24000000953674,-3.41100001335144,0.0,17.0,33.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,6.0,6.0,10.0,4.0,-1.15409994125366,1.0,39.926700592041,1.331946849823,1.67999994754791,-0.824999988079071,2.0,10.0,17.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,12.0,12.0,7.0,0.0,0.478399991989136,2.0,71.1719970703125,0.228866562247276,2.67000007629395,0.924000024795532,2.0,16.0,29.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.0,5.0,7.0,2.0,-0.346500009298325,1.0,7.91300010681152,0.120062246918678,1.78999996185303,1.057000041008,0.0,7.0,11.0
+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%29,6.0,6.0,19.0,5.0,-1.71449995040894,5.0,77.7994995117188,2.93951034545898,2.33999991416931,0.101999998092651,2.0,21.0,33.0
+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%29,6.0,6.0,7.0,7.0,1.22479999065399,8.0,81.6709976196289,1.50013506412506,2.23000001907349,-0.565999984741211,2.0,19.0,37.0
+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%2C1-4H3,6.0,6.0,12.0,11.0,-0.770600020885468,16.0,106.09700012207,0.59382438659668,3.66000008583069,7.65399980545044,0.0,28.0,66.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,3.0,0.0,-0.483700007200241,0.0,18.8031997680664,0.233965694904327,1.78999996185303,0.757000029087067,0.0,5.0,11.0
+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,24.0,20.0,20.0,0.0,3.11319994926453,0.0,93.4252014160156,9.69201469421387,3.66000008583069,5.95599985122681,0.0,24.0,32.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,6.0,6.0,6.0,0.0,-0.281399995088577,0.0,27.3862991333008,0.079185962677002,1.89999997615814,-0.0410000011324883,0.0,6.0,11.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,6.0,6.0,7.0,0.0,1.09949994087219,0.0,43.0695991516113,1.20890021324158,2.23000001907349,1.10800004005432,1.0,9.0,20.0
+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%2C1H3,12.0,12.0,7.0,9.0,2.8150999546051,8.0,98.2973022460938,7.92478799819946,3.10999989509583,3.43700003623962,0.0,22.0,43.0
+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%2C1-4H3,0.0,0.0,6.0,4.0,1.27230000495911,3.0,111.438301086426,1.61874723434448,3.54999995231628,3.28200006484985,0.0,33.0,58.0
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.0,0.0,0.0,9.0,0.431699991226196,3.0,37.693000793457,0.186364889144897,2.00999999046326,1.07099997997284,1.0,8.0,25.0
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,0.0,2.0,4.0,0.350100010633469,1.0,16.4715003967285,0.122570008039474,1.46000003814697,0.570999979972839,0.0,3.0,7.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.0,7.0,2.88779997825623,1.0,36.3208999633789,8.33938884735107,1.12999999523163,3.22900009155273,0.0,6.0,8.0
+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%29,6.0,6.0,9.0,8.0,2.01740002632141,6.0,100.696998596191,4.0699028968811,2.33999991416931,0.679000020027161,4.0,25.0,47.0
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,0.0,4.0,5.0,-0.667200028896332,0.0,19.1849002838135,0.445155829191208,1.35000002384186,-0.397000014781952,2.0,4.0,11.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,6.0,6.0,7.0,0.0,1.09949994087219,0.0,43.0695991516113,1.20890021324158,2.23000001907349,1.10800004005432,1.0,9.0,20.0
+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%2C1-5H3,0.0,0.0,0.0,13.0,-2.59859991073608,10.0,47.8146018981934,6.75272178649902,2.67000007629395,4.80000019073486,0.0,12.0,40.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,6.0,6.0,8.0,3.0,-0.162799999117851,2.0,49.5388984680176,0.0265038404613733,2.33999991416931,2.64800000190735,0.0,13.0,24.0
+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%2C17H2,12.0,12.0,17.0,0.0,1.20550000667572,0.0,86.3414001464844,1.45323026180267,2.45000004768372,1.80400002002716,1.0,21.0,26.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,6.0,6.0,9.0,2.0,-1.48860001564026,1.0,44.6988983154297,2.21592998504639,1.89999997615814,0.0719999969005585,2.0,10.0,20.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,6.0,6.0,9.0,2.0,0.595399975776672,1.0,8.38790035247803,0.354501157999039,1.89999997615814,3.00600004196167,0.0,10.0,17.0
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,0.0,5.0,8.0,0.208199992775917,3.0,28.0988006591797,0.0433472394943237,1.24000000953674,-0.689999997615814,0.0,7.0,17.0
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.0,0.0,5.0,5.0,-2.54320001602173,2.0,31.3752994537354,6.46786642074585,1.57000005245209,0.319000005722046,2.0,11.0,24.0
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0,0.0,2.0,2.0,1.44280004501343,1.0,37.0376014709473,2.08167195320129,2.33999991416931,3.60500001907349,0.0,8.0,20.0
+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%2918,0.0,0.0,0.0,0.0,5.84999990463257,0.0,92.3588027954102,34.2224998474121,1.24000000953674,6.35799980163574,0.0,26.0,22.0
+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%2C1H3,12.0,12.0,22.0,2.0,0.166700005531311,3.0,33.880500793457,0.0277888905256987,2.67000007629395,6.9210000038147,1.0,25.0,36.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.0,6.0,10.0,4.0,0.321799993515015,1.0,45.7897987365723,0.103555239737034,2.00999999046326,0.61599999666214,2.0,11.0,20.0
+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,5.0,5.0,17.0,3.0,-0.1875,2.0,7.40290021896362,0.03515625,2.00999999046326,2.58500003814697,0.0,19.0,24.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0,0.0,3.0,2.0,-0.181199997663498,2.0,36.1629981994629,0.0328334383666515,1.24000000953674,-0.512000024318695,0.0,10.0,18.0
+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%2C3-4H2,0.0,0.0,5.0,7.0,2.72370004653931,3.0,77.7978973388672,7.41854190826416,1.67999994754791,2.76999998092651,0.0,19.0,27.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,0.0,6.0,2.2056999206543,2.0,29.6690998077393,4.8651123046875,1.46000003814697,2.37899994850159,0.0,5.0,11.0
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,-0.397199988365173,0.0,12.7243995666504,0.157767847180367,1.57000005245209,-0.386000007390976,2.0,3.0,8.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,6.0,6.0,7.0,0.0,2.68379998207092,0.0,56.1422996520996,7.20278263092041,1.46000003814697,3.61999988555908,1.0,12.0,13.0
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0,0.0,5.0,10.0,-0.0278999991714954,4.0,40.8586006164551,0.000778410001657903,1.89999997615814,1.88100004196167,0.0,9.0,24.0
+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%2C1-2H3,6.0,6.0,13.0,7.0,0.567900002002716,8.0,42.1492004394531,0.322510421276093,1.78999996185303,4.84499979019165,0.0,23.0,39.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,3.0,1.6172000169754,0.0,21.364200592041,2.6153359413147,1.24000000953674,2.07399988174438,0.0,3.0,5.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,0.0,3.0,12.0,3.16650009155273,6.0,62.7835998535156,10.0267219543457,1.89999997615814,2.74499988555908,0.0,11.0,26.0
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,0.0,4.0,4.0,-0.745999991893768,0.0,15.1128997802734,0.556515991687775,1.24000000953674,-0.633000016212463,2.0,3.0,8.0
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,6.0,6.0,6.0,5.0,1.13820004463196,3.0,46.1640014648438,1.29549920558929,2.23000001907349,1.33299994468689,0.0,11.0,21.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,0.0,5.0,7.0,0.0841000005602837,5.0,55.7243003845215,0.0070728100836277,1.46000003814697,0.834999978542328,0.0,14.0,29.0
+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%29,0.0,0.0,4.0,11.0,-0.034000001847744,4.0,39.0854988098145,0.00115599995478988,1.57000005245209,-0.247999995946884,2.0,10.0,23.0
+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,12.0,12.0,12.0,0.0,6.4899001121521,1.0,127.279197692871,42.1188011169434,1.78999996185303,8.16300010681152,0.0,22.0,22.0
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,0.0,0.0,8.0,0.79339998960495,5.0,33.3348007202148,0.629483580589294,1.46000003814697,0.643999993801117,3.0,7.0,16.0
+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%2C1H3,6.0,6.0,11.0,7.0,-1.2257000207901,7.0,38.7584991455078,1.50234043598175,1.89999997615814,1.08200001716614,3.0,18.0,35.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,6.0,6.0,9.0,3.0,0.697700023651123,1.0,8.50139999389648,0.486785292625427,1.67999994754791,2.77900004386902,0.0,10.0,14.0
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,6.0,6.0,8.0,2.0,-0.0593000017106533,1.0,38.8675994873047,0.00351649010553956,1.89999997615814,0.105999998748302,2.0,8.0,16.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,3.0,11.0,-1.13999998569489,7.0,41.5252990722656,1.29960000514984,2.00999999046326,2.42499995231628,0.0,10.0,29.0
+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%29,6.0,6.0,10.0,5.0,-0.179800003767014,3.0,53.5410003662109,0.0323280394077301,2.00999999046326,0.805999994277954,3.0,13.0,25.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.0,2.0,6.0,1.28159999847412,0.0,12.4054002761841,1.64249861240387,1.24000000953674,1.182000041008,0.0,5.0,6.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,6.0,6.0,8.0,2.0,0.341699987649918,1.0,39.2047996520996,0.116758890450001,2.00999999046326,0.975000023841858,1.0,9.0,17.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,6.0,6.0,11.0,5.0,3.94350004196167,2.0,69.4048004150391,15.5511922836304,1.67999994754791,2.41400003433228,0.0,17.0,20.0
+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%2C1H3,0.0,0.0,5.0,2.0,0.235100001096725,1.0,88.9273986816406,0.0552720092236996,2.67000007629395,0.137999996542931,2.0,27.0,48.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,0.0,4.0,6.0,0.821900010108948,2.0,19.8181991577148,0.675519585609436,1.46000003814697,0.9200000166893,2.0,5.0,13.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,4.0,4.0,0.635500013828278,0.0,16.2707004547119,0.403860241174698,1.67999994754791,0.319999992847443,0.0,3.0,7.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,6.0,2.39919996261597,1.0,30.7637996673584,5.75616073608398,1.24000000953674,2.57599997520447,0.0,5.0,8.0
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,0.0,2.0,4.0,-0.63620001077652,1.0,17.9934005737305,0.404750436544418,1.46000003814697,0.583999991416931,2.0,3.0,12.0
+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,18.0,18.0,9.0,0.0,1.92560005187988,2.0,99.7927017211914,3.70793533325195,3.22000002861023,1.61300003528595,2.0,27.0,38.0
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,6.0,6.0,10.0,4.0,0.530700027942657,1.0,43.4962005615234,0.281642496585846,1.89999997615814,0.665000021457672,2.0,10.0,18.0
+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%2C1H3,12.0,12.0,16.0,5.0,0.948599994182587,2.0,76.3904037475586,0.899841964244843,2.77999997138977,1.75199997425079,1.0,20.0,31.0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,6.0,6.0,7.0,0.0,1.3128000497818,0.0,48.6542015075684,1.72344386577606,1.67999994754791,2.0550000667572,1.0,10.0,14.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,6.0,6.0,7.0,0.0,1.54589998722076,0.0,47.3516006469727,2.38980674743652,2.33999991416931,1.5,0.0,10.0,23.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,6.0,6.0,9.0,3.0,3.67490005493164,1.0,30.9638004302979,13.5048904418945,1.24000000953674,3.16300010681152,0.0,14.0,14.0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,2.0,5.0,1.74279999732971,0.0,25.2621994018555,3.03735184669495,1.35000002384186,2.64199995994568,1.0,4.0,6.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,0.0,0.0,12.0,-0.241999998688698,5.0,50.472599029541,0.0585639998316765,1.46000003814697,-0.272000014781952,4.0,11.0,24.0
+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%29,12.0,12.0,15.0,4.0,1.9621000289917,1.0,74.8607025146484,3.8498363494873,2.89000010490417,2.59800004959106,1.0,19.0,30.0
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,9.0,1.35950005054474,4.0,40.8679008483887,1.84824025630951,1.78999996185303,2.47000002861023,0.0,8.0,21.0
+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%29,0.0,0.0,4.0,1.0,-1.73510003089905,2.0,51.6804008483887,3.01057195663452,1.35000002384186,-1.72200000286102,7.0,18.0,33.0
+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%2C13-14H2,12.0,12.0,16.0,0.0,-1.10399997234344,1.0,69.7819976806641,1.21881604194641,2.33999991416931,1.09800004959106,4.0,17.0,28.0
+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%29,6.0,6.0,10.0,7.0,-0.351000010967255,6.0,65.0727005004883,0.123200997710228,2.33999991416931,1.067999958992,2.0,16.0,33.0
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,12.0,12.0,16.0,0.0,-1.8309999704361,2.0,72.8355026245117,3.35256099700928,2.33999991416931,0.264999985694885,3.0,17.0,29.0
+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,12.0,12.0,14.0,0.0,2.66899991035461,0.0,25.7005996704102,7.12356090545654,2.11999988555908,4.15999984741211,0.0,20.0,22.0
+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%2920,0.0,0.0,2.0,0.0,4.4987998008728,0.0,83.1997985839844,20.239200592041,1.35000002384186,3.7260000705719,0.0,25.0,21.0
+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%29,12.0,12.0,14.0,10.0,2.13459992408752,13.0,128.031402587891,4.55651712417603,3.66000008583069,4.4210000038147,2.0,33.0,66.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,6.0,6.0,7.0,0.0,0.65310001373291,0.0,38.7876014709473,0.426539599895477,2.11999988555908,0.716000020503998,1.0,8.0,17.0
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,6.0,6.0,10.0,2.0,0.508700013160706,1.0,49.937198638916,0.258775681257248,1.67999994754791,1.0110000371933,2.0,12.0,17.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,6.0,6.0,8.0,0.0,0.277200013399124,0.0,34.1668014526367,0.076839841902256,1.89999997615814,1.08299994468689,2.0,8.0,14.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,6.0,6.0,11.0,2.0,-1.54639995098114,1.0,11.3299999237061,2.391352891922,1.57000005245209,1.48099994659424,2.0,11.0,18.0
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,6.0,6.0,11.0,5.0,0.461699992418289,3.0,44.5610008239746,0.213166892528534,1.78999996185303,1.60599994659424,4.0,11.0,20.0
+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%29,6.0,6.0,11.0,4.0,-1.55309998989105,2.0,45.6244010925293,2.4121196269989,1.35000002384186,-1.27699995040894,2.0,14.0,21.0
+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%29,11.0,11.0,20.0,2.0,-0.254099994897842,4.0,44.3172988891602,0.0645668134093285,2.23000001907349,2.17000007629395,1.0,27.0,37.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,0.0,3.0,6.0,-0.125900000333786,1.0,24.7532005310059,0.0158508103340864,1.67999994754791,0.680999994277954,1.0,5.0,15.0
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,6.0,6.0,10.0,3.0,0.878000020980835,3.0,49.1493988037109,0.770883977413177,2.11999988555908,1.62899994850159,2.0,12.0,23.0
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.0,0.0,5.0,4.0,0.134100005030632,2.0,42.0176010131836,0.0179828107357025,2.00999999046326,0.172000005841255,0.0,11.0,24.0
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,6.0,6.0,8.0,2.0,0.0834000036120415,2.0,50.5564002990723,0.00695555983111262,2.00999999046326,0.745999991893768,1.0,11.0,21.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,12.0,12.0,15.0,2.0,1.02269995212555,3.0,64.6376037597656,1.04591524600983,2.45000004768372,1.54799997806549,1.0,16.0,25.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,6.0,6.0,8.0,0.0,-0.621299982070923,0.0,42.771598815918,0.386013686656952,1.78999996185303,0.409000009298325,2.0,9.0,16.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,5.0,9.0,-0.499000012874603,3.0,30.1527004241943,0.249000996351242,1.78999996185303,2.0699999332428,0.0,8.0,20.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,2.0,-0.641600012779236,1.0,17.0060005187988,0.411650568246841,1.57000005245209,-0.861999988555908,1.0,5.0,11.0
+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%2C1-4H3,0.0,0.0,4.0,7.0,-0.099200002849102,7.0,105.645500183105,0.00984064023941755,3.54999995231628,4.57399988174438,1.0,31.0,65.0
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,6.0,6.0,8.0,0.0,-1.35080003738403,0.0,38.5666007995605,1.82466065883636,1.46000003814697,0.296000003814697,2.0,12.0,16.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,6.0,6.0,12.0,2.0,0.548799991607666,2.0,11.273699760437,0.301181435585022,1.57000005245209,2.68199992179871,0.0,13.0,19.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,4.0,5.0,1.8614000082016,1.0,24.5764007568359,3.46480989456177,2.00999999046326,2.34800004959106,0.0,4.0,13.0
+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%29,12.0,12.0,17.0,0.0,1.82760000228882,1.0,84.3552017211914,3.34012174606323,2.55999994277954,1.48300004005432,0.0,22.0,31.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,0.0,0.0,-0.344300001859665,0.0,24.4801998138428,0.118542492389679,1.67999994754791,-0.174999997019768,2.0,6.0,16.0
+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%2C1H3,6.0,6.0,6.0,5.0,-0.24889999628067,4.0,65.4906005859375,0.0619512088596821,2.67000007629395,2.30900001525879,1.0,18.0,36.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,0.0,7.0,11.0,1.03320002555847,4.0,42.2757987976074,1.06750226020813,1.12999999523163,1.20700001716614,0.0,10.0,18.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.0,0.0,0.0,3.0,0.757499992847443,2.0,45.0453987121582,0.57380622625351,1.67999994754791,0.722000002861023,1.0,10.0,21.0
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.0,0.0,1.0,2.0,-1.48800003528595,1.0,32.7886009216309,2.21414399147034,1.67999994754791,-1.56200003623962,2.0,10.0,20.0
+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%29,6.0,6.0,6.0,2.0,-0.0487999990582466,2.0,62.2924003601074,0.00238144001923501,2.33999991416931,1.86800003051758,0.0,17.0,30.0
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,6.0,6.0,6.0,3.0,2.89599990844727,1.0,50.6747016906738,8.38681602478027,1.89999997615814,2.74000000953674,0.0,10.0,15.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,3.0,4.0,-0.0716999992728233,0.0,13.9007997512817,0.00514088990166783,1.46000003814697,0.32600000500679,2.0,3.0,9.0
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,0.0,2.0,5.0,-1.45299994945526,2.0,20.5730991363525,2.11120891571045,1.35000002384186,-1.49899995326996,3.0,4.0,13.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,6.0,7.0,1.07599997520447,2.0,32.5885009765625,1.15777599811554,2.00999999046326,1.5110000371933,0.0,6.0,15.0
+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%2C1H2,0.0,0.0,2.0,0.0,2.33809995651245,0.0,76.1249008178711,5.46671152114868,2.00999999046326,3.00500011444092,0.0,23.0,27.0
+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,12.0,12.0,14.0,4.0,4.40570020675659,2.0,88.3156967163086,19.410192489624,2.55999994277954,4.06599998474121,1.0,19.0,26.0
+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%29,6.0,6.0,13.0,10.0,-0.865499973297119,7.0,74.4692993164062,0.749090254306793,2.23000001907349,0.953999996185303,1.0,19.0,38.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,-0.141599997878075,0.0,15.6279001235962,0.0200505591928959,1.67999994754791,0.270000010728836,1.0,4.0,10.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,6.0,6.0,7.0,3.0,1.73790001869202,3.0,51.2809982299805,3.02029633522034,2.45000004768372,2.51500010490417,0.0,11.0,23.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,0.0,2.0,8.0,0.597400009632111,5.0,36.3188018798828,0.356886774301529,1.89999997615814,1.81400001049042,2.0,7.0,20.0
+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%2C1-2H3,12.0,12.0,15.0,0.0,-3.09120011329651,0.0,146.364196777344,9.55551719665527,3.44000005722046,-2.21799993515015,8.0,49.0,64.0
+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%29,6.0,6.0,13.0,11.0,-1.3808000087738,7.0,70.2841033935547,1.90660858154297,1.89999997615814,-2.07399988174438,5.0,20.0,35.0
+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%2C1H3,12.0,12.0,6.0,7.0,2.66939997673035,5.0,90.053596496582,7.12569618225098,2.67000007629395,1.82099997997284,1.0,22.0,35.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,12.0,12.0,12.0,0.0,4.25909996032715,1.0,83.0523986816406,18.1399326324463,2.23000001907349,4.27099990844727,0.0,18.0,22.0
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,0.0,0.0,-0.397199988365173,0.0,12.7243995666504,0.157767847180367,1.57000005245209,-0.386000007390976,1.0,3.0,8.0
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,0.0,2.0,4.0,1.20179998874664,0.0,20.6812992095947,1.44432318210602,1.67999994754791,1.86199998855591,0.0,3.0,9.0
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,0.0,1.0,5.0,0.446099996566772,1.0,21.1310005187988,0.199005216360092,1.57000005245209,0.864000022411346,0.0,4.0,10.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,0.0,3.0,2.0,-0.954599976539612,1.0,26.8162994384766,0.911261141300201,1.67999994754791,0.818000018596649,0.0,8.0,18.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,0.0,5.0,1.0,-0.761099994182587,3.0,50.7221984863281,0.579273223876953,1.57000005245209,0.759999990463257,0.0,13.0,23.0
+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%29,12.0,12.0,12.0,8.0,2.80049991607666,5.0,90.2861022949219,7.84280014038086,2.89000010490417,2.48799991607666,1.0,22.0,38.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,2.0,3.0,1.00199997425079,0.0,14.7774000167847,1.00400400161743,1.57000005245209,1.54900002479553,0.0,2.0,6.0
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,3.0,1.09700000286102,0.0,15.6061000823975,1.20340895652771,1.57000005245209,1.39800000190735,0.0,2.0,8.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,3.0,1.24150002002716,0.0,18.589599609375,1.54132223129272,1.57000005245209,1.73599994182587,0.0,2.0,8.0
+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%2B1,6.0,6.0,6.0,4.0,0.232800006866455,4.0,64.4306030273438,0.0541958399116993,2.00999999046326,0.681999981403351,4.0,18.0,32.0
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,6.0,6.0,7.0,0.0,0.65310001373291,0.0,38.7876014709473,0.426539599895477,2.11999988555908,0.926999986171722,1.0,8.0,17.0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,5.0,1.50109994411469,1.0,25.2399997711182,2.25330114364624,1.57000005245209,2.03699994087219,0.0,4.0,11.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,12.0,12.0,15.0,0.0,-0.634299993515015,2.0,69.2856979370117,0.402336478233337,2.45000004768372,0.757000029087067,2.0,16.0,27.0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,6.0,6.0,8.0,2.0,1.01540005207062,1.0,36.029598236084,1.03103721141815,2.11999988555908,1.06299996376038,0.0,8.0,14.0
+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%2C1-3H2,0.0,0.0,2.0,1.0,5.04790019989014,2.0,80.5724029541016,25.481294631958,1.67999994754791,4.52099990844727,0.0,19.0,26.0
+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%2C2-3H3,0.0,0.0,4.0,4.0,1.32949995994568,2.0,93.5656967163086,1.76757025718689,3.54999995231628,3.98399996757507,0.0,28.0,53.0
+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%29,6.0,6.0,7.0,3.0,0.364499986171722,2.0,45.2159996032715,0.132860243320465,1.78999996185303,0.88400000333786,1.0,11.0,21.0
+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%2C1-6H3,0.0,0.0,5.0,29.0,-2.49959993362427,21.0,108.505699157715,6.2480001449585,3.54999995231628,9.37199974060059,0.0,28.0,80.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,0.0,3.0,10.0,1.23570001125336,5.0,39.9681015014648,1.52695453166962,2.11999988555908,2.18600010871887,0.0,9.0,24.0
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0,0.0,2.0,0.0,5.21360015869141,0.0,76.4124984741211,27.1816253662109,1.78999996185303,4.35300016403198,0.0,18.0,26.0
+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%2C1H2,0.0,0.0,2.0,0.0,4.24259996414185,0.0,78.1775970458984,17.9996547698975,1.67999994754791,4.35500001907349,0.0,20.0,24.0
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.0,0.0,2.0,0.0,3.03819990158081,0.0,73.127197265625,9.23065948486328,1.67999994754791,3.03200006484985,1.0,21.0,23.0
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,12.0,12.0,7.0,0.0,2.6774001121521,2.0,70.3940963745117,7.16847085952759,2.67000007629395,3.03699994087219,1.0,16.0,26.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,6.0,6.0,8.0,2.0,0.154499992728233,1.0,45.4310989379883,0.023870250210166,2.11999988555908,0.955999970436096,1.0,10.0,21.0
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.0,0.0,5.0,7.0,-0.625699996948242,2.0,27.4659996032715,0.391500502824783,1.57000005245209,0.550999999046326,0.0,6.0,15.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,0.0,-0.706900000572205,0.0,16.86669921875,0.499707609415054,1.78999996185303,0.526000022888184,0.0,5.0,13.0
+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%2C1H3,12.0,12.0,18.0,4.0,0.229800000786781,5.0,95.2453002929688,0.0528080388903618,3.10999989509583,2.36999988555908,0.0,25.0,43.0
+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%29,12.0,12.0,27.0,3.0,0.563000023365021,4.0,113.425003051758,0.316969007253647,2.23000001907349,-0.305999994277954,3.0,31.0,45.0
+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%29,0.0,0.0,3.0,5.0,-1.93599998950958,3.0,43.4147987365723,3.74809598922729,1.35000002384186,-1.98099994659424,3.0,13.0,27.0
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,6.0,6.0,7.0,4.0,0.906000018119812,3.0,52.488899230957,0.820836007595062,2.33999991416931,0.680000007152557,1.0,12.0,24.0
+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%29,6.0,6.0,9.0,6.0,-0.297300010919571,6.0,68.1613006591797,0.0883872881531715,2.33999991416931,1.24899995326996,3.0,16.0,35.0
+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%2C1-2H3,6.0,6.0,8.0,12.0,-1.27579998970032,13.0,93.1712036132812,1.62766563892365,3.0,3.28099989891052,0.0,25.0,54.0
+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%2C1-4H3,0.0,0.0,3.0,26.0,-2.28920006752014,19.0,92.5029983520508,5.24043655395508,3.44000005722046,7.35599994659424,0.0,25.0,68.0
+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%2C1-2H3,12.0,12.0,14.0,0.0,0.915000021457672,1.0,75.1350021362305,0.837225019931793,2.77999997138977,1.18599998950958,0.0,17.0,32.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,0.0,5.0,7.0,0.862399995326996,3.0,26.3542995452881,0.743733763694763,1.78999996185303,0.955999970436096,1.0,6.0,15.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.0,6.0,6.0,0.0,2.14079999923706,0.0,40.3881988525391,4.58302450180054,1.89999997615814,1.97000002861023,0.0,8.0,12.0
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,2.0,6.0,-1.52900004386902,3.0,25.0181999206543,2.33784103393555,1.67999994754791,0.560000002384186,2.0,5.0,18.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,5.0,5.0,5.0,2.0,-0.602800011634827,1.0,8.89589977264404,0.363367825746536,1.78999996185303,0.382999986410141,1.0,7.0,13.0
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.0,0.0,0.0,10.0,-1.29809999465942,6.0,38.8650016784668,1.68506360054016,1.67999994754791,-2.06399989128113,3.0,9.0,25.0
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,0.0,0.0,7.0,1.38090002536774,4.0,31.6991004943848,1.90688478946686,1.57000005245209,1.54999995231628,0.0,6.0,15.0
+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%2C1H3,12.0,12.0,18.0,2.0,-1.13530004024506,1.0,90.2273025512695,1.28890609741211,2.77999997138977,1.65199995040894,5.0,28.0,36.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,6.0,6.0,9.0,3.0,0.697700023651123,1.0,8.50139999389648,0.486785292625427,1.67999994754791,2.77900004386902,0.0,10.0,14.0
+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%29,12.0,12.0,6.0,0.0,1.8396999835968,2.0,78.5282974243164,3.38449597358704,2.67000007629395,1.55400002002716,0.0,21.0,31.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,11.0,10.0,12.0,0.0,-0.445600003004074,0.0,56.2523994445801,0.198559358716011,2.33999991416931,0.129999995231628,2.0,13.0,22.0
+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%29,10.0,10.0,17.0,4.0,-0.180999994277954,4.0,25.4272003173828,0.0327610000967979,1.35000002384186,2.51999998092651,0.0,18.0,23.0
+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%29,0.0,0.0,5.0,3.0,-2.74819993972778,4.0,62.8157997131348,7.55260324478149,1.78999996185303,-1.40199995040894,2.0,20.0,35.0
+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%29,6.0,6.0,11.0,4.0,-0.560000002384186,3.0,58.6713981628418,0.31360000371933,2.11999988555908,0.867999970912933,2.0,14.0,28.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,6.0,6.0,9.0,0.0,-1.55309998989105,0.0,39.6609001159668,2.4121196269989,1.78999996185303,0.180000007152557,3.0,9.0,17.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,6.0,6.0,9.0,0.0,-0.356000006198883,0.0,38.6888008117676,0.126736000180244,1.89999997615814,1.14199995994568,1.0,11.0,16.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,6.0,6.0,8.0,3.0,1.04019999504089,2.0,50.7649993896484,1.08201599121094,2.33999991416931,2.47099995613098,0.0,13.0,22.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,6.0,6.0,11.0,2.0,-0.848299980163574,2.0,14.4237003326416,0.719612896442413,1.67999994754791,1.20899999141693,1.0,12.0,20.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,11.0,10.0,11.0,0.0,0.75110000371933,0.0,52.7025985717773,0.564151227474213,2.45000004768372,1.67700004577637,0.0,12.0,20.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,6.0,6.0,6.0,0.0,1.01489996910095,1.0,39.464900970459,1.03002202510834,2.23000001907349,1.00499999523163,0.0,10.0,17.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,2.0,3.0,0.543099999427795,0.0,10.1890001296997,0.294957607984543,1.57000005245209,1.08800005912781,0.0,2.0,6.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,6.0,6.0,7.0,3.0,4.00790023803711,2.0,72.6567001342773,16.0632629394531,3.0,4.46000003814697,1.0,16.0,40.0
+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,11.0,10.0,24.0,0.0,2.29620003700256,0.0,111.360397338867,5.27253437042236,3.88000011444092,2.8840000629425,0.0,31.0,40.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,0.0,0.0,9.0,-1.26059997081757,5.0,35.0635986328125,1.58911240100861,2.23000001907349,2.85500001907349,1.0,8.0,27.0
+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%29,6.0,6.0,8.0,2.0,0.445600003004074,2.0,81.4896011352539,0.198559358716011,2.55999994277954,0.644999980926514,1.0,22.0,40.0
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0,0.0,5.0,5.0,-0.670000016689301,1.0,16.2616004943848,0.448900014162064,1.12999999523163,-0.663999974727631,4.0,4.0,10.0
+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%2C5-8H2,6.0,6.0,8.0,2.0,-0.160999998450279,6.0,61.7322006225586,0.0259210001677275,2.33999991416931,0.569999992847443,0.0,18.0,30.0
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,0.0,4.0,6.0,-0.94650000333786,2.0,24.0685005187988,0.895862221717834,1.46000003814697,-1.20700001716614,1.0,5.0,14.0
+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%29,11.0,10.0,17.0,5.0,0.0452000014483929,3.0,77.581901550293,0.00204304000362754,2.00999999046326,-0.216000005602837,1.0,20.0,32.0
+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,12.0,12.0,6.0,5.0,4.80690002441406,3.0,93.4157028198242,23.1062870025635,2.45000004768372,4.05600023269653,0.0,20.0,28.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,2.0,4.0,1.68799996376038,0.0,20.460599899292,2.84934401512146,1.46000003814697,1.93299996852875,0.0,3.0,6.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,6.0,6.0,7.0,0.0,1.02180004119873,0.0,43.5037994384766,1.04407525062561,2.00999999046326,1.08200001716614,1.0,9.0,17.0
+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%2C1-2H3,12.0,12.0,16.0,6.0,1.97979998588562,4.0,91.2618026733398,3.9196081161499,3.22000002861023,4.05200004577637,2.0,21.0,40.0
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,6.0,6.0,6.0,4.0,0.459100008010864,3.0,47.4837989807129,0.210772812366486,2.11999988555908,0.882000029087067,2.0,10.0,22.0
+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%29,11.0,10.0,14.0,0.0,-0.172900006175041,0.0,62.4096984863281,0.0298944097012281,2.23000001907349,1.74300003051758,2.0,17.0,25.0
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,0.0,5.0,5.0,-0.657800018787384,0.0,13.1971998214722,0.432700842618942,0.910000026226044,-1.76400005817413,2.0,4.0,7.0
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.0,0.0,5.0,10.0,-1.12549996376038,5.0,38.3126983642578,1.26675021648407,1.89999997615814,1.94200003147125,0.0,9.0,24.0
+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%29,0.0,0.0,4.0,30.0,-0.275499999523163,15.0,106.290199279785,0.0759002491831779,2.55999994277954,2.73799991607666,6.0,29.0,68.0
+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,12.0,12.0,6.0,4.0,4.31829977035522,3.0,87.8585968017578,18.6477146148682,2.55999994277954,3.40300011634827,0.0,19.0,28.0
+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,12.0,12.0,6.0,6.0,2.43160009384155,3.0,37.0377998352051,5.91267871856689,2.33999991416931,6.1100001335144,1.0,21.0,29.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,9.0,10.0,-0.0163000002503395,4.0,25.9393005371094,0.00026569000328891,0.800000011920929,0.47299998998642,2.0,9.0,15.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,0.0,5.0,4.0,0.0841000005602837,5.0,55.7243003845215,0.0070728100836277,1.46000003814697,0.834999978542328,1.0,14.0,29.0
+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%2C1H3,15.0,13.0,14.0,2.0,0.691200017929077,1.0,74.5651016235352,0.477757453918457,2.77999997138977,2.05100011825562,1.0,18.0,30.0
+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%29,5.0,5.0,8.0,7.0,-0.354999989271164,5.0,33.9707984924316,0.126025006175041,1.01999998092651,-1.21200001239777,3.0,16.0,27.0
+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%29,6.0,6.0,10.0,4.0,0.321799993515015,1.0,45.7897987365723,0.103555239737034,2.00999999046326,0.61599999666214,3.0,11.0,20.0
+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%2C1-4H3,6.0,6.0,7.0,11.0,2.4867000579834,9.0,90.7237014770508,6.18367671966553,2.45000004768372,2.3840000629425,0.0,21.0,44.0
+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%29,6.0,6.0,8.0,2.0,0.659500002861023,3.0,19.2740001678467,0.434940248727798,1.35000002384186,0.365000009536743,0.0,21.0,32.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,6.0,6.0,8.0,2.0,1.91530001163483,1.0,39.8829002380371,3.66837406158447,2.33999991416931,2.93700003623962,0.0,8.0,16.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,2.0,4.0,-0.280600011348724,0.0,8.30230045318604,0.0787363573908806,1.24000000953674,0.34799998998642,0.0,3.0,7.0
+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%29,10.0,10.0,16.0,3.0,0.239399999380112,3.0,22.1271991729736,0.0573123581707478,1.46000003814697,1.51699995994568,1.0,17.0,21.0
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,2.0,4.0,-0.6632000207901,1.0,18.5746002197266,0.439834237098694,1.46000003814697,-0.367000013589859,2.0,3.0,12.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,6.0,6.0,8.0,0.0,-0.621299982070923,0.0,42.771598815918,0.386013686656952,1.78999996185303,0.409000009298325,2.0,9.0,16.0
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.0,0.0,0.0,12.0,1.12810003757477,8.0,48.6879005432129,1.27260959148407,1.46000003814697,0.898000001907349,0.0,11.0,23.0
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,6.0,6.0,10.0,4.0,1.32850003242493,2.0,45.5429992675781,1.76491224765778,2.00999999046326,1.51600003242493,3.0,11.0,21.0
+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%2C1H3,12.0,12.0,16.0,2.0,0.217899993062019,3.0,70.7602996826172,0.0474804118275642,2.45000004768372,2.33699989318848,1.0,18.0,30.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,0.0,5.0,0.924300014972687,2.0,22.2912998199463,0.854330480098724,1.35000002384186,0.833999991416931,0.0,4.0,9.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,6.0,6.0,10.0,4.0,-1.70729994773865,2.0,38.8917999267578,2.91487336158752,1.67999994754791,-1.71599996089935,2.0,10.0,17.0
+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%2C1-3H3,18.0,18.0,21.0,6.0,3.6470000743866,8.0,132.098602294922,13.3006086349487,4.09999990463257,6.34200000762939,1.0,30.0,57.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,0.0,8.0,3.37639999389648,1.0,41.8779983520508,11.4000768661499,1.01999998092651,3.88199996948242,1.0,7.0,8.0
+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%29,6.0,6.0,9.0,2.0,-0.47189998626709,3.0,19.2633991241455,0.222689613699913,1.67999994754791,2.20499992370605,3.0,17.0,28.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,12.0,12.0,16.0,0.0,-2.37120008468628,1.0,73.6706008911133,5.62258958816528,2.33999991416931,-0.582000017166138,4.0,17.0,30.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,3.0,1.82099997997284,0.0,24.172700881958,3.31604099273682,1.24000000953674,2.41199994087219,0.0,3.0,5.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,6.0,6.0,10.0,2.0,-0.0983999967575073,2.0,10.2016000747681,0.00968256033957005,1.78999996185303,2.23900008201599,0.0,11.0,18.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,6.0,6.0,8.0,2.0,-0.291900008916855,1.0,41.1491012573242,0.0852056071162224,2.00999999046326,0.564000010490417,1.0,9.0,18.0
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,6.0,6.0,11.0,2.0,-0.494700014591217,2.0,44.8667984008789,0.244728088378906,1.78999996185303,-0.572000026702881,3.0,11.0,19.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,4.0,3.58459997177124,0.0,26.8490009307861,12.8493576049805,1.12999999523163,2.86400008201599,0.0,4.0,5.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,0.0,0.0,-0.261799991130829,0.0,22.0869998931885,0.0685392394661903,1.67999994754791,-0.379999995231628,0.0,6.0,14.0
+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%2C1H3,6.0,6.0,13.0,0.0,-0.538999974727631,0.0,85.2645034790039,0.290520995855331,2.89000010490417,2.46499991416931,2.0,24.0,45.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,12.0,12.0,14.0,0.0,0.759599983692169,1.0,76.0034027099609,0.576992154121399,2.33999991416931,1.55599999427795,2.0,17.0,26.0
+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%29,0.0,0.0,3.0,0.0,-0.810400009155273,0.0,52.7211990356445,0.656748175621033,2.23000001907349,1.15900003910065,3.0,17.0,35.0
+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,26.0,22.0,22.0,0.0,3.58100008964539,0.0,103.743797302246,12.8235607147217,3.88000011444092,6.65000009536743,0.0,26.0,36.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,3.0,2.02480006217957,0.0,26.9811992645264,4.09981489181519,1.24000000953674,2.75,0.0,3.0,5.0
+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,12.0,12.0,18.0,0.0,0.370599985122681,0.0,70.934196472168,0.137344360351562,2.55999994277954,0.206000000238419,2.0,20.0,26.0
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,0.0,6.0,6.0,-0.300999999046326,1.0,19.657600402832,0.090600997209549,1.24000000953674,0.667999982833862,3.0,5.0,10.0
+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%2C1-4H3,12.0,12.0,16.0,3.0,1.85199999809265,4.0,93.3126983642578,3.42990398406982,3.0,2.47399997711182,1.0,21.0,41.0
+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%29,6.0,6.0,10.0,4.0,0.636699974536896,3.0,55.1216011047363,0.40538689494133,2.23000001907349,1.36000001430511,1.0,13.0,26.0
+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%29,6.0,6.0,7.0,0.0,-0.456800013780594,0.0,61.1085014343262,0.208666235208511,2.45000004768372,0.953999996185303,3.0,17.0,30.0
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0,0.0,6.0,10.0,0.972699999809265,3.0,40.3573989868164,0.946145296096802,1.46000003814697,1.63300001621246,1.0,9.0,20.0
+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%29,5.0,5.0,10.0,2.0,0.0531000010669231,3.0,31.3509006500244,0.00281961006112397,1.46000003814697,2.11700010299683,3.0,17.0,24.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.0,6.0,7.0,0.0,0.575399994850159,0.0,39.2218017578125,0.33108514547348,1.89999997615814,0.901000022888184,1.0,8.0,14.0
+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%29,11.0,11.0,14.0,3.0,-0.994899988174438,5.0,33.6077995300293,0.989826023578644,1.78999996185303,0.88400000333786,3.0,22.0,32.0
+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%29,6.0,6.0,18.0,4.0,0.81690001487732,3.0,83.5300979614258,0.667325615882874,2.55999994277954,1.78699994087219,2.0,21.0,35.0
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,6.0,6.0,10.0,5.0,0.46450001001358,2.0,47.4842987060547,0.215760245919228,2.00999999046326,1.87300002574921,2.0,11.0,21.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,2.0,6.0,1.97959995269775,2.0,30.9741992950439,3.91881608963013,1.67999994754791,1.94000005722046,0.0,5.0,12.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,6.0,6.0,9.0,3.0,-0.0465999990701675,1.0,2.88579988479614,0.00217155995778739,1.78999996185303,2.89400005340576,0.0,9.0,14.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,6.0,6.0,7.0,0.0,1.94640004634857,0.0,46.7098999023438,3.78847289085388,1.67999994754791,2.46600008010864,1.0,10.0,13.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,2.0,6.0,2.42880010604858,0.0,30.9454002380371,5.89906930923462,1.24000000953674,3.02600002288818,0.0,5.0,6.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,0.0,5.0,0.573300004005432,0.0,22.0650997161865,0.328672885894775,1.78999996185303,0.800999999046326,1.0,4.0,15.0
+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%29,6.0,6.0,7.0,7.0,1.99810004234314,4.0,73.4293975830078,3.99240350723267,2.33999991416931,2.25799989700317,1.0,19.0,32.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,0.0,3.0,0.0,-0.0447000004351139,0.0,15.5530996322632,0.00199808995239437,1.57000005245209,-0.138999998569489,0.0,5.0,9.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,5.0,0.0,-0.884400010108948,0.0,18.7336006164551,0.782163381576538,1.24000000953674,0.347000002861023,4.0,6.0,12.0
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.0,0.0,3.0,15.0,1.72119998931885,6.0,70.0038986206055,2.96252942085266,2.00999999046326,3.44000005722046,0.0,14.0,32.0
+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%29,6.0,6.0,9.0,5.0,2.52049994468689,4.0,87.6377029418945,6.3529200553894,2.23000001907349,1.17999994754791,3.0,22.0,39.0
+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%2C1-3H3,12.0,12.0,6.0,8.0,1.09650003910065,6.0,89.5445022583008,1.20231223106384,3.0,0.94599997997284,0.0,21.0,42.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,6.0,6.0,6.0,1.0,0.278899997472763,1.0,36.4939994812012,0.0777852088212967,1.89999997615814,0.377000004053116,0.0,8.0,14.0
+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%29,0.0,0.0,12.0,6.0,0.59799998998642,4.0,31.4605007171631,0.357603996992111,1.24000000953674,1.09899997711182,3.0,14.0,23.0
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,6.0,6.0,8.0,0.0,-0.252600014209747,0.0,47.4878005981445,0.0638067573308945,1.67999994754791,0.986000001430511,2.0,10.0,16.0
+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%2C17H2,12.0,12.0,10.0,6.0,1.60720002651215,5.0,84.3436965942383,2.58309173583984,2.89000010490417,3.10800004005432,1.0,20.0,34.0
+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%2C4-5H2,6.0,6.0,9.0,3.0,0.0781999975442886,1.0,12.6166000366211,0.00611524004489183,2.45000004768372,4.86499977111816,1.0,17.0,26.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,6.0,6.0,10.0,4.0,0.655900001525879,2.0,43.3296012878418,0.430204808712006,2.00999999046326,1.22899997234344,1.0,11.0,19.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,12.0,12.0,7.0,0.0,0.110399998724461,2.0,75.4600982666016,0.0121881598606706,2.45000004768372,0.731000006198883,2.0,16.0,27.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,0.0,5.0,17.0,-1.63800001144409,12.0,60.3110008239746,2.68304395675659,2.23000001907349,3.35999989509583,0.0,16.0,44.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,6.0,6.0,9.0,0.0,0.767099976539612,0.0,44.7696990966797,0.588442385196686,2.23000001907349,0.76800000667572,0.0,12.0,19.0
+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%29,6.0,6.0,13.0,5.0,0.202900007367134,2.0,50.4095001220703,0.0411684103310108,2.00999999046326,0.888000011444092,3.0,13.0,21.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,3.0,0.0,0.351799994707108,0.0,26.6289005279541,0.123763240873814,1.46000003814697,0.122000001370907,1.0,6.0,12.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.0,6.0,8.0,0.0,-1.00600004196167,0.0,26.2705993652344,1.01203596591949,1.46000003814697,-0.90200001001358,2.0,8.0,12.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,6.0,6.0,7.0,0.0,1.54589998722076,0.0,47.3516006469727,2.38980674743652,2.33999991416931,1.28900003433228,1.0,10.0,23.0
+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%2C1-2H3,12.0,12.0,17.0,2.0,0.689499974250793,4.0,86.6268005371094,0.475410252809525,2.89000010490417,2.06800007820129,1.0,20.0,36.0
+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%2C1H3,12.0,12.0,17.0,0.0,0.746500015258789,0.0,75.5550003051758,0.557262241840363,2.77999997138977,0.479000002145767,1.0,20.0,29.0
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.0,0.0,3.0,7.0,1.44840002059937,1.0,28.1583003997803,2.09786248207092,1.12999999523163,1.02999997138977,1.0,6.0,8.0
+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%2C21-22H2,12.0,12.0,22.0,0.0,0.715399980545044,2.0,101.539497375488,0.511797189712524,3.22000002861023,1.83599996566772,3.0,24.0,39.0
+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%2C2H3,0.0,0.0,2.0,2.0,1.00919997692108,0.0,85.42919921875,1.01848459243774,3.44000005722046,2.48000001907349,2.0,25.0,48.0
+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%29,30.0,30.0,52.0,3.0,-1.88810002803802,9.0,203.248397827148,3.56492161750793,3.22000002861023,1.7610000371933,6.0,57.0,79.0
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,2.0,5.0,-1.24100005626678,2.0,22.1065998077393,1.54008102416992,1.57000005245209,-0.00899999961256981,2.0,4.0,15.0
+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%29,12.0,12.0,28.0,4.0,-1.24890005588531,6.0,108.446899414062,1.55975115299225,2.33999991416931,0.386000007390976,3.0,30.0,42.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,6.0,6.0,8.0,4.0,0.208299994468689,2.0,51.972900390625,0.0433888882398605,2.23000001907349,0.847000002861023,1.0,14.0,23.0
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,6.0,6.0,6.0,4.0,1.80560004711151,6.0,61.850399017334,3.26019144058228,2.11999988555908,0.955999970436096,0.0,14.0,26.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0,3.0,50.0,-4.60459995269775,31.0,161.808502197266,21.2023410797119,3.44000005722046,1.73099994659424,0.0,49.0,109.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,4.0,1.80079996585846,1.0,26.6226005554199,3.24288058280945,1.46000003814697,2.41599988937378,0.0,3.0,8.0
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,2.0,7.0,-1.81700003147125,4.0,27.9298000335693,3.30148911476135,1.78999996185303,1.12899994850159,2.0,6.0,21.0
+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%2Fh1-5H3,6.0,6.0,15.0,3.0,2.70040011405945,4.0,38.7883987426758,7.29216003417969,1.78999996185303,4.47599983215332,5.0,21.0,36.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,6.0,6.0,0.0,1.40339994430542,0.0,30.9557991027832,1.96953153610229,2.11999988555908,2.08200001716614,0.0,6.0,12.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,0.0,0.0,4.16340017318726,0.0,54.0810012817383,17.3339004516602,1.46000003814697,3.83400011062622,1.0,12.0,18.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,6.0,6.0,8.0,0.0,-0.543600022792816,0.0,42.3373985290527,0.295500963926315,2.00999999046326,0.0130000002682209,2.0,9.0,19.0
+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%2C1-2H3,6.0,6.0,8.0,13.0,-2.11150002479553,10.0,87.2708969116211,4.4584321975708,3.0,4.09899997711182,0.0,23.0,50.0
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,12.0,12.0,13.0,0.0,1.21889996528625,1.0,63.0211982727051,1.48571717739105,2.67000007629395,2.16000008583069,1.0,14.0,24.0
+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%29,6.0,6.0,6.0,2.0,-0.244200006127357,4.0,138.330795288086,0.0596336387097836,2.55999994277954,-0.224000006914139,6.0,40.0,69.0
+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%29,5.0,5.0,8.0,2.0,0.392899990081787,2.0,29.1082000732422,0.154370412230492,1.46000003814697,1.60199999809265,2.0,15.0,21.0
+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%2C1-5H3,0.0,0.0,4.0,10.0,-0.759100019931793,5.0,124.11319732666,0.57623279094696,3.76999998092651,1.95899999141693,5.0,36.0,77.0
+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%2C1-3H3,12.0,12.0,13.0,8.0,2.78870010375977,5.0,90.8908004760742,7.77684783935547,2.89000010490417,2.96399998664856,0.0,22.0,38.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,4.0,4.0,1.41499996185303,1.0,20.2943992614746,2.00222492218018,1.89999997615814,1.9559999704361,0.0,3.0,10.0
+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%2C1H3,12.0,12.0,19.0,2.0,0.0678000003099442,1.0,19.0799007415771,0.00459684012457728,2.55999994277954,3.65100002288818,0.0,22.0,29.0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,11.0,10.0,10.0,0.0,1.94780004024506,0.0,49.1528015136719,3.7939248085022,2.55999994277954,3.22399997711182,0.0,11.0,18.0
+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%2C1-4H3,0.0,0.0,4.0,1.0,-1.10309994220734,1.0,94.7273025512695,1.21682965755463,3.0,-1.05200004577637,5.0,29.0,54.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.0,0.0,2.0,10.0,-1.6085000038147,6.0,41.0503005981445,2.58727216720581,2.11999988555908,1.31500005722046,1.0,9.0,30.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,0.0,4.0,5.0,-1.19690001010895,1.0,19.7747001647949,1.43256962299347,1.35000002384186,-1.62999999523163,1.0,4.0,11.0
+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%29,6.0,6.0,8.0,2.0,-0.553399980068207,2.0,57.1469993591309,0.306251555681229,2.11999988555908,1.38499999046326,3.0,17.0,31.0
+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%29,6.0,6.0,9.0,8.0,3.22259998321533,2.0,69.1766967773438,10.3851509094238,2.33999991416931,2.78099989891052,1.0,16.0,27.0
+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%29,6.0,6.0,13.0,4.0,0.0803000032901764,4.0,28.3962001800537,0.00644809007644653,1.89999997615814,2.49499988555908,3.0,16.0,28.0
+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%29,6.0,6.0,7.0,7.0,1.87860000133514,9.0,81.5868988037109,3.52913784980774,2.45000004768372,3.21099996566772,1.0,19.0,38.0
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,6.0,6.0,6.0,1.0,1.96370005607605,1.0,40.0634994506836,3.85611772537231,2.11999988555908,1.86699998378754,3.0,8.0,15.0
+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%29,11.0,10.0,14.0,0.0,0.273499995470047,0.0,66.6917037963867,0.0748022496700287,2.33999991416931,1.92400002479553,2.0,18.0,28.0
+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%29,6.0,6.0,26.0,4.0,-1.02199995517731,5.0,222.723495483398,1.04448401927948,4.42999982833862,2.26399993896484,6.0,63.0,117.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,0.0,3.0,6.0,0.965200006961823,1.0,22.619499206543,0.931611061096191,1.24000000953674,0.570999979972839,0.0,5.0,8.0
+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%2C16-17H2,12.0,12.0,7.0,0.0,1.21580004692078,2.0,80.6044006347656,1.47816967964172,2.45000004768372,1.65600001811981,2.0,18.0,29.0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,2.0,4.0,-0.377700001001358,0.0,19.5755004882812,0.142657294869423,1.46000003814697,-1.38499999046326,1.0,3.0,12.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,0.0,2.0,10.0,-1.86699998378754,7.0,39.4682006835938,3.48568892478943,2.11999988555908,3.28399991989136,2.0,9.0,30.0
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,12.0,12.0,13.0,0.0,1.21889996528625,1.0,63.0211982727051,1.48571717739105,2.67000007629395,2.37100005149841,1.0,14.0,24.0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0,0.0,5.0,1.95550000667572,1.0,25.7096996307373,3.8239803314209,1.35000002384186,2.15799999237061,0.0,4.0,8.0
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,0.0,3.0,2.0,-1.24259996414185,1.0,29.7278995513916,1.54405474662781,1.78999996185303,1.17599999904633,0.0,9.0,21.0
+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%29,6.0,6.0,8.0,13.0,0.60699999332428,9.0,90.397102355957,0.368449002504349,3.0,4.05499982833862,2.0,22.0,49.0
+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%2C1-4H3,12.0,12.0,7.0,3.0,2.41380000114441,4.0,91.3106002807617,5.82643032073975,3.10999989509583,2.9760000705719,2.0,20.0,41.0
+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%29,24.0,24.0,58.0,3.0,-4.57040023803711,9.0,217.592407226562,20.8885555267334,2.11999988555908,-2.71399998664856,10.0,63.0,82.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,2.0,5.0,1.51820003986359,1.0,25.2765998840332,2.30493116378784,1.57000005245209,2.09899997711182,0.0,4.0,9.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.0,6.0,2.44409990310669,1.0,31.2667999267578,5.97362470626831,1.24000000953674,2.81100010871887,0.0,5.0,8.0
+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%29,0.0,0.0,7.0,9.0,-0.522899985313416,9.0,64.0654983520508,0.273424416780472,1.57000005245209,1.34500002861023,5.0,21.0,40.0
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,6.0,6.0,7.0,0.0,0.65310001373291,0.0,38.7876014709473,0.426539599895477,2.11999988555908,0.926999986171722,1.0,8.0,17.0
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,0.0,6.0,6.0,0.655700027942657,2.0,19.2166004180908,0.429942488670349,1.46000003814697,0.949999988079071,2.0,5.0,11.0
+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,12.0,12.0,16.0,3.0,1.2878999710083,3.0,15.7361001968384,1.65868639945984,2.11999988555908,4.76300001144409,0.0,19.0,25.0
+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%29,6.0,6.0,6.0,0.0,-0.851700007915497,1.0,70.2317962646484,0.725392878055573,2.00999999046326,-0.119999997317791,7.0,21.0,36.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,2.0,1.07290005683899,0.0,16.4382991790771,1.15111446380615,1.35000002384186,1.51900005340576,0.0,2.0,5.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,0.0,6.0,0.981800019741058,1.0,26.8162994384766,0.963931262493134,1.89999997615814,1.32000005245209,0.0,5.0,18.0
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0,8.0,-1.10430002212524,5.0,30.042200088501,1.21947848796844,1.89999997615814,0.66100001335144,1.0,7.0,22.0
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.0,0.0,5.0,11.0,-1.41349995136261,6.0,41.2243003845215,1.99798226356506,2.00999999046326,2.51099991798401,0.0,10.0,27.0
+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%2C1-2H3,6.0,6.0,13.0,5.0,0.404100000858307,4.0,66.2997970581055,0.163296803832054,2.11999988555908,1.4099999666214,2.0,16.0,31.0
+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%29,0.0,0.0,3.0,0.0,-1.77540004253387,0.0,45.557300567627,3.15204524993896,2.11999988555908,0.861999988555908,2.0,16.0,32.0
+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%2C3-4H2,0.0,0.0,5.0,5.0,3.23449993133545,2.0,68.1818008422852,10.4619903564453,1.67999994754791,2.26799988746643,0.0,17.0,24.0
+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%29,10.0,10.0,16.0,7.0,1.40639996528625,4.0,27.209400177002,1.97796094417572,1.24000000953674,2.45199990272522,1.0,21.0,24.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,5.0,5.0,-0.468600004911423,1.0,18.0569000244141,0.219585955142975,1.57000005245209,-0.0439999997615814,1.0,4.0,9.0
+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%2C3H2,0.0,0.0,2.0,0.0,3.06080007553101,0.0,78.0286026000977,9.36849689483643,2.11999988555908,4.1560001373291,0.0,21.0,26.0
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,11.0,10.0,11.0,0.0,0.75110000371933,0.0,52.7025985717773,0.564151227474213,2.45000004768372,1.46599996089935,1.0,12.0,20.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,6.0,6.0,8.0,0.0,0.277200013399124,0.0,34.1668014526367,0.076839841902256,1.89999997615814,0.653999984264374,2.0,8.0,14.0
+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%2C9-10H2,12.0,12.0,18.0,0.0,0.777999997138977,0.0,81.3386001586914,0.605283975601196,2.77999997138977,0.363999992609024,0.0,23.0,32.0
+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%29,0.0,0.0,3.0,50.0,-4.60459995269775,31.0,161.808502197266,21.2023410797119,3.44000005722046,1.73099994659424,0.0,49.0,109.0
+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%29,6.0,6.0,12.0,7.0,-1.18350005149841,3.0,47.5084991455078,1.40067219734192,1.78999996185303,0.0509999990463257,2.0,13.0,22.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,0.0,3.0,10.0,-0.479900002479553,5.0,40.1720008850098,0.230304002761841,1.67999994754791,-1.49500000476837,2.0,9.0,23.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,12.0,12.0,19.0,10.0,3.57340002059937,6.0,114.379302978516,12.7691879272461,3.32999992370605,4.36899995803833,0.0,28.0,55.0
+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%2C1-6H3,0.0,0.0,3.0,7.0,-0.0489999987185001,9.0,113.26969909668,0.00240099988877773,3.10999989509583,1.69200003147125,1.0,36.0,67.0
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,6.0,6.0,8.0,0.0,0.0270000007003546,0.0,26.5935001373291,0.00072900002123788,1.35000002384186,-0.628000020980835,2.0,9.0,12.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,2.0,4.0,0.555599987506866,0.0,20.3145999908447,0.30869135260582,1.46000003814697,0.742999970912933,1.0,3.0,9.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,0.0,5.0,14.0,2.20379996299744,9.0,56.1287002563477,4.85673427581787,1.24000000953674,1.60500001907349,0.0,13.0,26.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.0,6.0,6.0,2.0,1.51470005512238,1.0,40.0862007141113,2.2943160533905,2.33999991416931,2.93799996376038,0.0,8.0,18.0
+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%29,6.0,6.0,7.0,0.0,0.0472999997437,0.0,61.2617988586426,0.00223728991113603,2.45000004768372,1.28199994564056,3.0,17.0,30.0
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0,0.0,5.0,7.0,-1.04579997062683,2.0,25.4099998474121,1.09369766712189,1.57000005245209,-0.151999995112419,2.0,6.0,14.0
+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%29,10.0,10.0,15.0,2.0,-0.625999987125397,3.0,20.8824996948242,0.391876012086868,1.35000002384186,0.989000022411346,2.0,16.0,21.0
+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%29,6.0,6.0,8.0,2.0,0.0842000022530556,2.0,64.2021026611328,0.00708964001387358,2.23000001907349,2.11100006103516,2.0,18.0,29.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.0,6.0,7.0,0.0,-0.378699988126755,0.0,32.684398651123,0.143413692712784,1.46000003814697,-0.27700001001358,1.0,8.0,12.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,0.0,3.0,5.0,0.0908000022172928,1.0,20.050500869751,0.0082446401938796,1.35000002384186,-0.275000005960464,0.0,4.0,11.0
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,12.0,12.0,13.0,0.0,1.12870001792908,1.0,63.148998260498,1.27396368980408,2.55999994277954,1.432000041008,1.0,15.0,24.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,0.0,6.0,9.0,-0.114100001752377,4.0,29.1236000061035,0.0130188101902604,1.12999999523163,-0.857999980449677,3.0,8.0,16.0
+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%2C1H3,23.0,22.0,13.0,7.0,5.79890012741089,18.0,224.199295043945,33.6272430419922,4.98000001907349,8.41499996185303,0.0,57.0,98.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,6.0,6.0,7.0,0.0,1.02180004119873,0.0,43.5037994384766,1.04407525062561,2.00999999046326,1.08200001716614,1.0,9.0,17.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,0.0,0.0,7.0,0.89980000257492,1.0,29.2457008361816,0.809640049934387,1.12999999523163,0.801999986171722,2.0,6.0,10.0
+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%2C1-2H3,6.0,6.0,13.0,10.0,2.73530006408691,5.0,80.5628967285156,7.48186588287354,1.57000005245209,3.21900010108948,0.0,19.0,28.0
+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%29,6.0,6.0,7.0,2.0,-0.155000001192093,2.0,64.4610977172852,0.0240250006318092,1.89999997615814,-0.528999984264374,4.0,15.0,28.0
+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%2C1-6H3,12.0,12.0,12.0,4.0,-1.58270001411438,10.0,164.028198242188,2.50493931770325,3.88000011444092,2.32800006866455,1.0,49.0,86.0
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0,0.0,3.0,8.0,-0.859499990940094,4.0,27.6590995788574,0.738740265369415,1.89999997615814,2.28600001335144,2.0,7.0,21.0
+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%29,5.0,5.0,16.0,4.0,0.318199992179871,3.0,26.1991996765137,0.101251237094402,1.35000002384186,1.28699994087219,2.0,18.0,24.0
+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%29,0.0,0.0,5.0,7.0,1.89079999923706,2.0,105.400901794434,3.57512474060059,3.54999995231628,5.31099987030029,2.0,30.0,63.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,0.0,6.0,7.0,0.425300002098083,2.0,22.8313007354736,0.180880084633827,1.12999999523163,-0.149000003933907,2.0,6.0,12.0
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,6.0,6.0,6.0,3.0,0.203500002622604,2.0,43.0320014953613,0.0414122492074966,2.00999999046326,0.301999986171722,2.0,9.0,19.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,6.0,6.0,9.0,0.0,0.767099976539612,0.0,44.7696990966797,0.588442385196686,2.23000001907349,0.76800000667572,0.0,12.0,19.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,0.0,0.0,-0.130899995565414,0.0,11.0434999465942,0.0171348098665476,1.57000005245209,-0.189999997615814,0.0,3.0,7.0
+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%29,11.0,10.0,18.0,3.0,0.0623000003397465,3.0,87.6526031494141,0.00388129008933902,2.67000007629395,1.49199998378754,3.0,25.0,40.0
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,6.0,6.0,11.0,3.0,-0.0465999990701675,1.0,2.88579988479614,0.00217155995778739,1.67999994754791,1.69200003147125,2.0,13.0,19.0
+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%29,5.0,5.0,16.0,2.0,-1.28090000152588,3.0,32.3368988037109,1.64070475101471,1.35000002384186,0.880999982357025,1.0,18.0,23.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,6.0,6.0,8.0,0.0,-0.990000009536743,0.0,38.0554008483887,0.980099976062775,1.89999997615814,-0.167999997735023,2.0,8.0,16.0
+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,0.0,0.0,2.0,0.0,4.0327000617981,0.0,75.8010025024414,16.2626686096191,1.78999996185303,3.54999995231628,0.0,19.0,22.0
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,8.0,0.0,-0.0187999997287989,0.0,31.0287990570068,0.000353440002072603,1.89999997615814,-0.228000000119209,0.0,8.0,12.0
+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%29,10.0,10.0,18.0,5.0,-0.164199993014336,4.0,23.6989002227783,0.0269616395235062,1.89999997615814,2.62199997901917,2.0,19.0,26.0
+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%2C1-4H3,12.0,12.0,16.0,3.0,1.69379997253418,4.0,92.0556030273438,2.86895847320557,3.0,2.06800007820129,0.0,21.0,40.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,4.0,1.51180005073547,1.0,20.6555995941162,2.28553915023804,1.46000003814697,1.74000000953674,0.0,3.0,8.0
+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%29,0.0,0.0,3.0,13.0,-1.31159996986389,6.0,38.2419013977051,1.72029459476471,1.35000002384186,-1.79100000858307,3.0,12.0,22.0
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,0.0,9.0,11.0,0.234099999070168,5.0,30.2331008911133,0.0548028089106083,0.910000026226044,0.737999975681305,2.0,10.0,18.0
+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%2C1-2H3,21.0,18.0,18.0,0.0,3.9293999671936,0.0,94.1108016967773,15.4401845932007,3.66000008583069,6.29199981689453,0.0,23.0,36.0
+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%29,6.0,6.0,9.0,2.0,0.546999990940094,2.0,27.4890995025635,0.299208998680115,1.78999996185303,2.81800007820129,2.0,16.0,24.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,6.0,6.0,10.0,2.0,-0.154499992728233,1.0,12.6099996566772,0.023870250210166,1.78999996185303,1.76499998569489,1.0,11.0,19.0
+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%29,6.0,6.0,10.0,7.0,-0.139400005340576,4.0,82.6871032714844,0.0194323603063822,2.00999999046326,-1.31099998950958,1.0,22.0,40.0
+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%2C1-6H2,0.0,0.0,5.0,20.0,5.15250015258789,12.0,101.070198059082,26.5482559204102,1.24000000953674,5.55000019073486,0.0,19.0,35.0
+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%29,6.0,6.0,6.0,11.0,1.86329996585846,7.0,61.6183013916016,3.47188687324524,2.00999999046326,2.32599997520447,4.0,17.0,31.0
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,0.0,2.0,5.0,-0.29679998755455,2.0,23.4435005187988,0.0880902409553528,1.57000005245209,-0.174999997019768,2.0,4.0,13.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,12.0,12.0,14.0,0.0,0.931100010871887,2.0,70.4521026611328,0.86694723367691,2.45000004768372,1.82599997520447,1.0,16.0,25.0
+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%29,12.0,12.0,19.0,3.0,1.40190005302429,5.0,23.7744007110596,1.96532356739044,1.89999997615814,5.01800012588501,1.0,25.0,31.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,2.0,4.0,0.971199989318848,0.0,20.1837997436523,0.94322943687439,1.46000003814697,1.98599994182587,0.0,3.0,4.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,0.0,0.0,9.0,0.533599972724915,4.0,43.7966995239258,0.284728974103928,1.57000005245209,1.20200002193451,0.0,8.0,19.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,0.0,3.0,7.0,-1.46490001678467,3.0,25.7915000915527,2.14593195915222,1.57000005245209,1.92999994754791,0.0,6.0,16.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,0.0,2.0,5.0,1.90980005264282,1.0,24.7569999694824,3.64733600616455,1.78999996185303,1.24100005626678,0.0,4.0,12.0
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,0.0,4.0,0.451700001955032,1.0,20.5881004333496,0.204032883048058,1.46000003814697,0.603999972343445,1.0,3.0,9.0
+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%29,0.0,0.0,3.0,3.0,2.4423999786377,2.0,71.7750015258789,5.96531772613525,1.35000002384186,1.2849999666214,2.0,20.0,23.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,0.0,3.0,23.0,-6.03840017318726,20.0,92.7425003051758,36.4622764587402,3.44000005722046,7.50799989700317,2.0,30.0,76.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,15.0,13.0,14.0,0.0,0.171200007200241,0.0,63.2957000732422,0.0293094404041767,2.55999994277954,1.21399998664856,1.0,16.0,23.0
+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%29,0.0,0.0,6.0,18.0,-1.90499997138977,8.0,57.6123008728027,3.62902498245239,1.24000000953674,-3.41100001335144,5.0,17.0,33.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,6.0,6.0,7.0,2.0,2.74830007553101,1.0,61.1803016662598,7.5531530380249,1.57000005245209,3.94099998474121,0.0,13.0,16.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,6.0,6.0,6.0,0.0,3.61560010910034,0.0,59.2529983520508,13.0725631713867,1.46000003814697,4.27799987792969,0.0,12.0,12.0
+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%29,6.0,6.0,10.0,5.0,-2.9818000793457,9.0,85.3385009765625,8.89113140106201,2.45000004768372,3.78900003433228,5.0,24.0,49.0
+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%29,5.0,5.0,14.0,6.0,-0.309399992227554,4.0,23.0333995819092,0.0957283601164818,1.24000000953674,2.30399990081787,3.0,14.0,20.0
+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%29,12.0,12.0,16.0,0.0,1.10889995098114,1.0,70.9686965942383,1.22965919971466,2.45000004768372,2.82200002670288,1.0,19.0,29.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.0,0.0,2.0,8.0,0.85589998960495,4.0,37.9009017944336,0.732564806938171,1.89999997615814,-0.155000001192093,1.0,7.0,20.0
+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%2C15H2,12.0,12.0,17.0,0.0,0.30009999871254,0.0,71.2730026245117,0.0900600105524063,2.67000007629395,0.298000007867813,1.0,19.0,26.0
+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%29,12.0,12.0,17.0,4.0,-1.01160001754761,3.0,78.3058013916016,1.02333450317383,2.00999999046326,-0.734000027179718,2.0,20.0,33.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,0.0,5.0,6.0,0.10530000180006,2.0,21.1049995422363,0.0110880900174379,1.67999994754791,0.694000005722046,0.0,5.0,12.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,12.0,12.0,14.0,0.0,0.0221999995410442,1.0,66.5709991455078,0.000492840015795082,2.55999994277954,0.824000000953674,2.0,15.0,26.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,6.0,6.0,7.0,0.0,0.874100029468536,0.0,39.8465003967285,0.764050781726837,2.23000001907349,1.067999958992,0.0,10.0,17.0
+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%29,6.0,6.0,7.0,0.0,-0.0195000004023314,0.0,56.0433006286621,0.000380250014131889,2.33999991416931,0.989000022411346,3.0,16.0,27.0
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.0,0.0,4.0,6.0,-0.188199996948242,1.0,21.3852005004883,0.0354192405939102,1.24000000953674,-0.869000017642975,0.0,5.0,12.0
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.0,0.0,2.0,5.0,0.383700013160706,4.0,30.919900894165,0.147225692868233,1.89999997615814,0.272000014781952,0.0,8.0,18.0
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.0,0.0,4.0,8.0,-1.81229996681213,4.0,30.5121002197266,3.28443121910095,1.67999994754791,-0.280000001192093,1.0,7.0,20.0
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.0,0.0,3.0,0.0,-0.774100005626678,0.0,25.3111991882324,0.599230825901031,1.78999996185303,-0.170000001788139,0.0,7.0,16.0
\ 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 0d3f427..52bbcfb 100644
--- a/cv/data/csv/MOU_electronic_cpsa.csv
+++ b/cv/data/csv/MOU_electronic_cpsa.csv
@@ -1,402 +1,402 @@
-SMILES,RPSA,PNSA-1,RNCS,PNSA-2,RPCG,FNSA-1,PNSA-3,RPCS,RHSA,FNSA-2,PPSA-1,FNSA-3,TPSA,FPSA-1,PPSA-3,WNSA-1,DPSA-1,WNSA-2,FPSA-2,WNSA-3,WPSA-1,DPSA-3,FPSA-3,THSA,WPSA-2,nHBAcc,apol,WPSA-3,bpol,RNCG
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,171.567352294922,24.2228965759277,-59.5369720458984,0.187073335051537,0.483124136924744,-15.74107837677,3.2416455745697,1.0,-0.167652815580368,183.553283691406,-0.0443260036408901,0.0,0.516875863075256,10.4660749435425,60.9271049499512,11.9859285354614,-21.1428070068359,0.179365277290344,-5.58998155593872,65.1835556030273,26.2071533203125,0.0294718872755766,355.120635986328,22.619873046875,0.0,12.5539646148682,3.71671915054321,5.88603496551514,0.377663969993591
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,193.227020263672,21.4370918273926,-86.8399276733398,0.173232227563858,0.665242314338684,-28.7022666931152,0.0,1.0,-0.298972636461258,97.2340927124023,-0.0988162085413933,0.0,0.334757685661316,4.93859386444092,56.1249389648438,-95.992935180664,-25.2236232757568,0.150446519255638,-8.33689212799072,28.2427234649658,33.6408615112305,0.0170025993138552,290.461120605469,12.6928215026855,0.0,16.8939647674561,1.43446946144104,8.46603488922119,0.3819200694561
-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%29,0.153299033641815,170.469039916992,6.89330720901489,-225.472915649414,0.143205851316452,0.336348086595535,-21.966121673584,5.55351591110229,0.846700966358185,-0.444874852895737,336.354217529297,-0.0433407947421074,77.6955108642578,0.663651883602142,25.2741622924805,86.3976745605469,165.885192871094,-114.274925231934,0.877787172794342,-11.1329412460327,170.472137451172,47.2402839660645,0.0498678050935268,429.127746582031,225.477035522461,5.0,32.1947212219238,12.809534072876,17.3052768707275,0.210286468267441
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0548470988869667,198.106262207031,5.1964545249939,-206.607849121094,0.101118057966232,0.368984967470169,-23.7603950500488,0.59148496389389,0.945152878761292,-0.384819686412811,338.788970947266,-0.0442551821470261,29.4471454620361,0.631015062332153,18.0719013214111,106.3623046875,140.682693481445,-110.926773071289,0.658094584941864,-12.7568426132202,181.894180297852,41.8322982788086,0.0336600169539452,507.448089599609,189.70002746582,0.0,30.2991027832031,9.70271778106689,19.1368980407715,0.331758260726929
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,462.458526611328,8.69408702850342,-300.790924072266,0.202244848012924,0.733700811862946,-30.7985343933105,1.36747050285339,1.0,-0.477211534976959,167.850875854492,-0.0488625653088093,0.0,0.266299188137054,8.52413368225098,291.491943359375,-294.607635498047,-189.591339111328,0.173205524682999,-19.4126052856445,105.797988891602,39.3226661682129,0.0135237295180559,630.309387207031,68.8128128051758,0.0,21.7287578582764,5.37284183502197,9.0712423324585,0.194819450378418
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.30299112200737,139.757278442383,9.4590129852295,-153.739166259766,0.199549213051796,0.374725967645645,-30.3011341094971,4.86029577255249,0.697008848190308,-0.412215083837509,233.20133972168,-0.0812453031539917,113.003150939941,0.625274002552032,25.240629196167,52.1236839294434,93.4440536499023,-57.3383483886719,0.687828958034515,-11.3010692596436,86.9744491577148,55.5417633056641,0.0676767528057098,259.955474853516,95.6757278442383,4.0,19.3295516967773,9.41371059417725,8.31244945526123,0.312163054943085
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0939053297042847,159.056579589844,5.73680257797241,-174.608688354492,0.113046564161777,0.337637603282928,-18.290412902832,3.37860989570618,0.906094670295715,-0.370650857686996,312.030120849609,-0.0388259999454021,44.2375526428223,0.662362396717072,24.297550201416,74.9294357299805,152.973541259766,-82.2558288574219,0.727126359939575,-8.61637020111084,146.993240356445,42.587963104248,0.0515776611864567,426.849151611328,161.365829467773,2.0,34.4151000976562,11.446252822876,13.9848976135254,0.275504916906357
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,,,,,,,,,,,,,,,,,,,1.0,13.0711717605591,,7.24682807922363,
-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%29,0.249128863215446,210.009384155273,3.85536623001099,-364.701293945312,0.140928372740746,0.341224431991577,-42.1893539428711,0.345696538686752,0.750871121883392,-0.592568695545197,405.448883056641,-0.0685494989156723,153.328414916992,0.658775568008423,27.4993667602539,129.252014160156,195.439483642578,-224.458435058594,1.14402651786804,-25.9657859802246,249.536865234375,69.688720703125,0.0446811243891716,462.129852294922,433.344512939453,6.0,39.0143089294434,16.9247131347656,19.3636913299561,0.198499113321304
-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%29,0.169614017009735,241.208648681641,4.42527198791504,-429.156829833984,0.155233219265938,0.387755513191223,-46.663948059082,0.673698782920837,0.830385982990265,-0.689892053604126,380.855072021484,-0.075014740228653,105.510726928711,0.612244486808777,27.7982959747314,150.047149658203,139.646438598633,-266.962890625,1.08930134773254,-29.0279502868652,236.916137695312,74.4622421264648,0.0446872152388096,516.552978515625,421.519622802734,4.0,43.046272277832,17.2923126220703,22.795726776123,0.185648679733276
-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%2C1-4H3,0.0440050289034843,382.115814208984,0.744432389736176,-792.278869628906,0.141805157065392,0.376943320035934,-27.4983901977539,0.267574846744537,0.955994963645935,-0.781554281711578,631.606323242188,-0.0271261613816023,44.6088714599609,0.623056650161743,21.2962093353271,387.359252929688,249.490539550781,-803.150634765625,1.29184567928314,-27.8757266998291,640.273315429688,48.7946014404297,0.0210079345852137,969.11328125,1327.54260253906,4.0,70.7861328125,21.5884380340576,47.289867401123,0.150228843092918
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.101887002587318,68.9289855957031,23.5781898498535,-29.0111484527588,0.210752800107002,0.249850869178772,-12.1414794921875,6.21948623657227,0.898113012313843,-0.105158373713493,206.951538085938,-0.0440099202096462,28.1086387634277,0.750149130821228,11.107048034668,19.0161647796631,138.022537231445,-8.00361061096191,0.315726190805435,-3.34959769248962,57.0938949584961,23.2485275268555,0.0402603559195995,247.771881103516,24.0299396514893,1.0,11.8427581787109,3.06421804428101,8.47524166107178,0.838823616504669
-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,0.0,638.847900390625,6.9909234046936,-477.423675537109,0.0842571407556534,0.700669646263123,-28.3071060180664,0.803358376026154,1.0,-0.523624300956726,272.919708251953,-0.0310464035719633,0.0,0.299330353736877,16.997673034668,582.480834960938,-365.928192138672,-435.299438476562,0.223695486783981,-25.8095016479492,248.83935546875,45.3047790527344,0.0186425484716892,911.767639160156,185.96257019043,0.0,43.2015151977539,15.4979276657104,13.118483543396,0.0818469971418381
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.109606929123402,75.1967010498047,17.5788917541504,-30.8673553466797,0.203332528471947,0.301555812358856,-9.51079845428467,5.73062038421631,0.890393078327179,-0.123785085976124,174.165771484375,-0.0381404533982277,27.3318557739258,0.698444187641144,11.0377054214478,18.7512359619141,98.9690704345703,-7.69716024398804,0.286703050136566,-2.37163615226746,43.4304084777832,20.5485038757324,0.0442636981606483,222.030624389648,17.8276672363281,1.0,13.2339649200439,2.75238943099976,6.78603506088257,0.643164932727814
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0535789132118225,76.6861114501953,8.94946479797363,-47.5170135498047,0.200294524431229,0.223924398422241,-8.33447456359863,4.26698112487793,0.946421086788177,-0.138750270009041,265.778167724609,-0.0243367701768875,18.3488655090332,0.776075601577759,14.2022075653076,26.2622547149658,189.092071533203,-16.2728805541992,0.480879694223404,-2.85425996780396,91.0195388793945,22.5366821289062,0.0414706207811832,324.115417480469,56.3984336853027,1.0,22.5147228240967,4.8637490272522,11.3652772903442,0.487739443778992
-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%2C1H3,0.0104175945743918,223.813888549805,1.05864751338959,-320.889434814453,0.0527256280183792,0.338490873575211,-20.864616394043,0.318364769220352,0.989582419395447,-0.485305637121201,437.397094726562,-0.0315551534295082,6.88822841644287,0.661509096622467,22.7197227478027,147.988204956055,213.583206176758,-212.17561340332,0.948427617549896,-13.7959136962891,289.211761474609,43.5843391418457,0.0343607775866985,654.32275390625,414.652557373047,1.0,50.4314460754395,15.0225305557251,28.3665542602539,0.239826425909996
-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%2C1-4H3,0.0179178044199944,29.6287288665771,3.70682525634766,-18.5294399261475,0.106841154396534,0.0843495652079582,-3.15012526512146,0.0,0.982082188129425,-0.0527511760592461,321.632446289062,-0.00896804314106703,6.2938289642334,0.915650427341461,8.73460578918457,10.4074220657349,292.003723144531,-6.50867319107056,0.572636485099792,-1.10651671886444,112.976997375488,11.8847312927246,0.0248664133250713,344.967346191406,70.6544189453125,1.0,30.4042739868164,3.06812787055969,21.5937252044678,0.588961839675903
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.141385704278946,53.8219795227051,12.6529970169067,-48.9033966064453,0.23135744035244,0.147237598896027,-13.1890249252319,4.59093618392944,0.858614265918732,-0.133782133460045,311.723083496094,-0.0360804349184036,51.6828498840332,0.852762401103973,12.9592657089233,19.6743583679199,257.901123046875,-17.8763961791992,0.774831771850586,-4.82118272781372,113.948837280273,26.1482906341553,0.0354518964886665,313.862213134766,103.535499572754,2.0,24.5926876068115,4.73719549179077,19.4073123931885,0.429684996604919
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.184450745582581,126.312911987305,34.6858215332031,-58.9586791992188,0.300661385059357,0.433085411787033,-28.2144718170166,14.9300680160522,0.81554925441742,-0.202149912714958,165.345291137695,-0.0967381373047829,53.796573638916,0.566914618015289,16.4842586517334,36.8401985168457,39.0323829650879,-17.1957836151123,0.264616936445236,-8.22898197174072,48.2243118286133,44.69873046875,0.0565190985798836,237.861633300781,22.5095100402832,1.0,8.50237941741943,4.80776929855347,4.65762090682983,0.644758880138397
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.042812891304493,299.247161865234,15.020359992981,-183.899658203125,0.500237584114075,0.883693516254425,-36.8372573852539,0.283172369003296,0.957187116146088,-0.543065905570984,39.3851318359375,-0.108782470226288,14.4978284835815,0.116306483745575,5.3768835067749,101.334762573242,-259.862030029297,-62.2743682861328,0.0714751034975052,-12.4742851257324,13.3370780944824,42.2141418457031,0.0158782359212637,324.134490966797,8.19618129730225,0.0,15.0867929458618,1.82078647613525,3.19320702552795,0.225695297122002
-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%29,0.098157912492752,399.816345214844,6.40075731277466,-934.593017578125,0.0937473028898239,0.424467295408249,-49.834300994873,0.271678596735001,0.90184211730957,-0.992215991020203,542.108642578125,-0.0529068671166897,92.457389831543,0.575532734394073,34.8815994262695,376.597015380859,142.292297363281,-880.316528320312,1.34533977508545,-46.9401741027832,510.625671386719,84.7158966064453,0.0370322465896606,849.467590332031,1193.61608886719,6.0,54.5802383422852,32.8558502197266,31.8037605285645,0.168481737375259
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.341212183237076,120.002708435059,23.1652946472168,-90.7507934570312,0.289791762828827,0.371660023927689,-31.7808456420898,6.94929361343384,0.658787846565247,-0.281064003705978,202.880325317383,-0.0984283536672592,110.17162322998,0.628340005874634,20.6119689941406,38.7468414306641,82.8776092529297,-29.3018932342529,0.475175559520721,-10.2614965438843,65.5066146850586,52.3928146362305,0.0638372600078583,212.711410522461,49.5386924743652,3.0,10.5227575302124,6.65525484085083,5.89924192428589,0.45930016040802
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0526084937155247,81.0639572143555,8.67953777313232,-50.2134628295898,0.200358912348747,0.239731758832932,-8.33545780181885,4.74261426925659,0.947391510009766,-0.148497104644775,257.080444335938,-0.0246505867689848,17.7892684936523,0.760268211364746,12.9911231994629,27.4113235473633,176.016494750977,-16.9794025421143,0.470933139324188,-2.81858849525452,86.9303207397461,21.3265819549561,0.0384188592433929,320.355133056641,53.8472671508789,1.0,22.5147228240967,4.39287567138672,11.3652772903442,0.487908631563187
-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%2C1-5H3,0.0721614733338356,80.8130722045898,7.92385768890381,-60.997932434082,0.165455833077431,0.228735640645027,-10.7199077606201,2.87327408790588,0.927838504314423,-0.172650307416916,272.490295410156,-0.030341936275363,25.4948921203613,0.771264374256134,10.7301111221313,28.5515289306641,191.677230834961,-21.5507755279541,0.582152545452118,-3.78737950325012,96.2717361450195,21.4500198364258,0.0303708147257566,327.808471679688,72.6661758422852,2.0,21.1303081512451,3.79098439216614,16.787691116333,0.474806219339371
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.117685616016388,119.830833435059,8.54535961151123,-111.64323425293,0.170934543013573,0.282318741083145,-19.1823348999023,0.99987292289734,0.882314383983612,-0.26302894949913,304.621459960938,-0.0451931469142437,49.9519271850586,0.717681288719177,15.7695827484131,50.8624725341797,184.790618896484,-47.3872261047363,0.668644785881042,-8.14198589324951,129.297271728516,34.9519195556641,0.0371527820825577,374.500366210938,120.462867736816,0.0,27.2055168151855,6.69343566894531,16.9504833221436,0.338667839765549
-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%2C17H2,0.139466643333435,279.949890136719,4.0234203338623,-368.212585449219,0.148967191576958,0.565478384494781,-37.6490745544434,1.26021587848663,0.860533356666565,-0.74376255273819,215.117477416992,-0.0760483890771866,69.0453796386719,0.434521615505219,17.3517246246338,138.594055175781,-64.8324127197266,-182.290023803711,0.571517765522003,-18.6388282775879,106.49764251709,55.0008010864258,0.0350492186844349,426.02197265625,140.074249267578,3.0,38.1115493774414,8.59027290344238,11.4884490966797,0.228440493345261
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.22159107029438,115.430625915527,15.9924993515015,-78.2603073120117,0.278585582971573,0.437513679265976,-22.9512004852295,9.90991687774658,0.778408944606781,-0.296627998352051,148.402557373047,-0.0869913399219513,58.463077545166,0.562486350536346,20.6088771820068,30.4544277191162,32.9719314575195,-20.6476669311523,0.381357669830322,-6.05528831481934,39.1535186767578,43.5600776672363,0.0781132876873016,205.370101928711,26.545524597168,2.0,9.52717208862305,5.43730545043945,5.99282789230347,0.418331414461136
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,148.8701171875,11.1560001373291,-77.4771347045898,0.24844266474247,0.470892876386642,-14.0607032775879,0.750065922737122,1.0,-0.245068863034248,167.274230957031,-0.044475581496954,0.0,0.52910715341568,8.29984474182129,47.0644454956055,18.4041118621826,-24.4939594268799,0.275365591049194,-4.44521188735962,52.8828048706055,22.3605480194092,0.0262533370405436,316.144348144531,27.5220317840576,0.0,19.6915512084961,2.62394881248474,8.90844917297363,0.243461221456528
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.224733680486679,74.6146240234375,2.43937420845032,-80.6786499023438,0.419031977653503,0.216424733400345,-19.000467300415,1.20035588741302,0.775266349315643,-0.234013840556145,270.145538330078,-0.0551121309399605,77.4792175292969,0.783575296401978,15.3640756607056,25.7241497039795,195.530914306641,-27.8147830963135,0.847257375717163,-6.55060434341431,93.1354217529297,34.3645439147949,0.0445645302534103,267.280944824219,100.704650878906,4.0,18.1191368103027,5.29692125320435,24.0248622894287,0.265187621116638
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.174453496932983,116.57536315918,6.1295747756958,-123.048812866211,0.316032499074936,0.306494414806366,-22.5002422332764,0.815456986427307,0.825546503067017,-0.323514133691788,263.775329589844,-0.0591565668582916,66.3535079956055,0.693505585193634,18.6644248962402,44.3395195007324,147.199951171875,-46.801700592041,0.732016086578369,-8.55798244476318,100.327125549316,41.164665222168,0.0490716211497784,313.997192382812,105.898307800293,4.0,25.6343097686768,7.09902667999268,21.3476905822754,0.25900411605835
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0,70.1933898925781,4.65243339538574,-34.4339027404785,0.116024285554886,0.200823083519936,-5.31321573257446,1.61188435554504,1.0,-0.0985153019428253,279.335113525391,-0.0152010945603251,0.0,0.799176931381226,11.8165235519409,24.5345897674561,209.141708374023,-12.0356302261353,0.392042338848114,-1.85712027549744,97.6355743408203,17.1297397613525,0.0338070392608643,349.528503417969,47.8958778381348,0.0,22.0815162658691,4.13021183013916,13.118483543396,0.208656489849091
-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%2918,0.0,485.162445068359,3.46251368522644,-874.567199707031,0.126115366816521,1.0,-72.8014831542969,0.0,1.0,-1.80262756347656,0.0,-0.150055900216103,0.0,0.0,0.0,235.382583618164,-485.162445068359,-424.30712890625,0.0,-35.3205451965332,0.0,72.8014831542969,0.0,485.162445068359,0.0,0.0,43.7599983215332,0.0,5.03999996185303,0.0877137333154678
-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%2C1H3,0.0889866128563881,271.127410888672,9.52267456054688,-387.773742675781,0.143894895911217,0.447231948375702,-31.9119930267334,0.923161268234253,0.91101336479187,-0.63964319229126,335.107055664062,-0.052639689296484,53.9467506408691,0.552768051624298,20.163330078125,164.366775512695,63.9796295166016,-235.081802368164,0.790583789348602,-19.3461494445801,203.153442382812,52.0753211975098,0.033259954303503,552.287719726562,290.555541992188,3.0,44.2943077087402,12.223705291748,17.0856914520264,0.200345665216446
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.177105739712715,407.318054199219,3.54033875465393,-916.583923339844,0.185181498527527,0.627176284790039,-60.3090362548828,3.17392110824585,0.822894275188446,-1.41132879257202,242.129425048828,-0.092862069606781,115.020874023438,0.372823715209961,24.1321125030518,264.531707763672,-165.18864440918,-595.273132324219,0.838961601257324,-39.167552947998,157.250335693359,84.441146850586,0.0371579118072987,534.426635742188,353.858917236328,4.0,46.8309288024902,15.6725397109985,25.929069519043,0.152720645070076
-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,0.108563013374805,228.333877563477,0.518266439437866,-278.121215820312,0.193092212080956,0.478123635053635,-26.0750255584717,1.48775994777679,0.891436994075775,-0.582376658916473,249.228530883789,-0.0546002462506294,51.8456153869629,0.521876394748688,18.9072380065918,109.043678283691,20.8946590423584,-132.820236206055,0.635669529438019,-12.4524526596069,119.022178649902,44.9822616577148,0.0395911335945129,425.716796875,144.974517822266,2.0,29.7335510253906,9.02938556671143,14.1244487762451,0.244399026036263
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0,109.776992797852,1.84597837924957,-63.7223892211914,0.079826757311821,0.312863886356354,-14.598105430603,1.96371567249298,1.0,-0.181608498096466,241.100814819336,-0.0416045263409615,0.0,0.687136113643646,9.80260848999023,38.518310546875,131.323822021484,-22.358772277832,0.398862779140472,-5.12215089797974,84.596923828125,24.4007129669189,0.0279373861849308,350.877807617188,49.1060829162598,2.0,18.3783435821533,3.43951773643494,11.9816560745239,0.276108384132385
-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%2C3-4H2,0.144037470221519,316.720794677734,4.73984336853027,-453.858459472656,0.188113421201706,0.616827189922333,-46.600154876709,0.0,0.85596251487732,-0.883908689022064,196.746826171875,-0.09075578302145,73.9585723876953,0.383172810077667,10.9871053695679,162.625869750977,-119.973968505859,-233.041625976562,0.549083709716797,-23.9276695251465,101.023124694824,57.5872611999512,0.0213978551328182,439.509033203125,144.765365600586,3.0,37.9251365661621,5.6415228843689,17.6948623657227,0.194431900978088
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,183.904647827148,22.1470375061035,-93.5530624389648,0.192337721586227,0.654118299484253,-31.197416305542,0.0,1.0,-0.332752704620361,97.244270324707,-0.11096403002739,0.0,0.345881730318069,5.25129413604736,51.70458984375,-86.6603775024414,-26.3023414611816,0.175951480865479,-8.77112007141113,27.3401203155518,36.4487113952637,0.018677981570363,281.14892578125,13.908034324646,0.0,15.1539649963379,1.47639560699463,6.72603511810303,0.336679548025131
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.172732070088387,98.6717987060547,11.0509309768677,-52.8527221679688,0.261896342039108,0.332579612731934,-13.7249946594238,6.79019737243652,0.827267944812775,-0.178143486380577,198.014450073242,-0.0462609715759754,51.2472305297852,0.667420387268066,15.9219560623169,29.274564743042,99.342658996582,-15.6806764602661,0.35749813914299,-4.07201719284058,58.7481651306152,29.6469497680664,0.0536659732460976,245.439025878906,31.4679641723633,2.0,7.96075820922852,4.72382545471191,5.23924207687378,0.506360113620758
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.149460092186928,314.313659667969,10.0623168945312,-308.920257568359,0.221260190010071,0.823987007141113,-45.800163269043,6.47083139419556,0.850539922714233,-0.809848010540009,67.1409759521484,-0.12006713449955,57.0122413635254,0.176012992858887,11.1807069778442,119.89640045166,-247.17268371582,-117.839065551758,0.172992751002312,-17.4706840515137,25.611234664917,56.9808692932129,0.0293107107281685,324.4423828125,25.1717643737793,0.0,22.9287929534912,4.26493215560913,3.19320702552795,0.362385421991348
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.158815383911133,189.817916870117,16.4927196502686,-154.022964477539,0.25725257396698,0.441461592912674,-21.3848266601562,3.0419328212738,0.841184616088867,-0.358212858438492,240.158172607422,-0.0497349202632904,68.2868194580078,0.558538436889648,10.9313344955444,81.6171722412109,50.3402442932129,-66.2261962890625,0.453211903572083,-9.19496440887451,103.262268066406,32.316162109375,0.0254231207072735,361.689270019531,83.789566040039,3.0,24.6571025848389,4.7002124786377,18.24289894104,0.348448485136032
-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%2C1-2H3,0.0,298.245544433594,0.0,-454.694519042969,0.273385167121887,0.459034293889999,-37.8434791564941,0.0,1.0,-0.699827313423157,351.478332519531,-0.0582454800605774,0.0,0.540965735912323,9.51159286499023,193.777252197266,53.2328071594238,-295.425903320312,0.824737071990967,-24.5878105163574,228.363876342773,47.3550720214844,0.0146394381299615,649.723876953125,348.155426025391,1.0,41.7276878356934,6.17990875244141,25.5923118591309,0.177592813968658
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.075280174612999,233.768005371094,23.0551013946533,-84.2483215332031,0.712559044361115,0.813345789909363,-28.0827751159668,15.4174060821533,0.92471981048584,-0.29312402009964,53.6472778320312,-0.0977080091834068,21.6366729736328,0.186654224991798,8.87235546112061,67.1884994506836,-180.120727539062,-24.2142543792725,0.0672688558697701,-8.07141876220703,15.4190464019775,36.9551315307617,0.0308694634586573,265.778594970703,5.55691480636597,0.0,8.96679306030273,2.55005049705505,2.35320711135864,0.333333343267441
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.00373437441885471,203.708755493164,0.654867887496948,-144.926147460938,0.136465519666672,0.430482149124146,-17.7138080596924,0.459207236766815,0.996265649795532,-0.306261360645294,269.501922607422,-0.0374332405626774,1.76714587211609,0.569517850875854,9.89863204956055,96.3971557617188,65.7931671142578,-68.5805969238281,0.405176639556885,-8.38236331939697,127.531181335449,27.6124401092529,0.0209180228412151,471.443511962891,90.7305297851562,1.0,32.4951019287109,4.68413829803467,21.1248989105225,0.370579421520233
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.39753994345665,84.7371673583984,16.5664501190186,-64.5703430175781,0.287248551845551,0.330177277326584,-22.544116973877,12.7662439346313,0.602460026741028,-0.25159752368927,171.904251098633,-0.0878428667783737,102.025215148926,0.669822692871094,27.1770706176758,21.7470664978027,87.1670913696289,-16.5714244842529,0.510409832000732,-5.78575420379639,44.1177520751953,49.7211875915527,0.105895102024078,154.616195678711,33.618049621582,3.0,7.42917203903198,6.97476148605347,3.7128279209137,0.458762109279633
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.178872555494308,145.244979858398,3.71267175674438,-130.303970336914,0.288289874792099,0.37628185749054,-21.6407527923584,2.38444423675537,0.821127414703369,-0.337574630975723,240.755493164062,-0.056064061820507,69.0448913574219,0.62371814250946,14.1778011322021,56.0646286010742,95.5105209350586,-50.2973937988281,0.559557735919952,-8.3533411026001,92.9317321777344,35.8185539245605,0.0367300100624561,316.95556640625,83.3720703125,2.0,24.111930847168,5.47263765335083,13.8060703277588,0.346717715263367
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0946023240685463,111.714889526367,0.566313445568085,-111.820434570312,0.362270295619965,0.246840685606003,-17.0849857330322,2.11908173561096,0.905397653579712,-0.247073888778687,340.864013671875,-0.0377502925693989,42.815013885498,0.753159284591675,12.6023998260498,50.5597991943359,229.149124145508,-50.6075668334961,0.753870844841003,-7.73230409622192,154.267868041992,29.687385559082,0.0278457514941692,409.763885498047,154.413604736328,3.0,29.3546886444092,5.70358037948608,21.9833126068115,0.301293849945068
-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%29,0.345981121063232,111.237190246582,8.90693092346191,-147.653427124023,0.195351764559746,0.289879977703094,-32.0236473083496,1.17341792583466,0.654018878936768,-0.384779334068298,272.498138427734,-0.083452433347702,132.765182495117,0.710120022296906,16.8057270050049,42.6856422424316,161.260955810547,-56.659839630127,0.942595303058624,-12.2886056900024,104.567169189453,48.8293762207031,0.0437950976192951,250.970153808594,138.7998046875,5.0,23.167516708374,6.44895124435425,16.0564842224121,0.261501520872116
-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,0.0,557.3994140625,7.6140513420105,-498.906555175781,0.107774540781975,0.906898140907288,-52.6631393432617,0.630421698093414,1.0,-0.81172925233841,57.2224426269531,-0.0856838077306747,0.0,0.093101866543293,4.40415191650391,342.58984375,-500.176971435547,-306.638854980469,0.083331860601902,-32.3679161071777,35.1701622009277,57.0672912597656,0.0071656284853816,614.621826171875,31.4794445037842,0.0,49.2367935180664,2.70688796043396,12.7032070159912,0.110931016504765
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.113864332437515,277.707458496094,8.32275104522705,-490.263824462891,0.118845582008362,0.418223112821579,-37.3302001953125,3.36525774002075,0.886135637760162,-0.738329648971558,386.310028076172,-0.0562187023460865,75.60791015625,0.581776916980743,29.6119174957275,184.402603149414,108.602577209473,-325.543731689453,1.02706694602966,-24.7879066467285,256.5166015625,66.9421157836914,0.0445950888097286,588.409606933594,452.853576660156,4.0,44.3478965759277,19.6628303527832,22.574104309082,0.223086312413216
-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%2C1H3,0.172225579619408,249.267547607422,7.27745246887207,-425.496551513672,0.122897759079933,0.416892498731613,-36.6639862060547,1.26693761348724,0.827774405479431,-0.71163022518158,348.650482177734,-0.0613194182515144,102.976776123047,0.583107471466064,24.5336990356445,149.041549682617,99.382942199707,-254.412048339844,0.99535709619522,-21.9220581054688,208.464416503906,61.197681427002,0.0410318747162819,494.941253662109,355.846099853516,4.0,37.2034797668457,14.6691408157349,22.4805183410645,0.231047660112381
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.0,227.292495727539,15.0231885910034,-128.423324584961,0.267208397388458,0.639030039310455,-23.4164009094238,1.45377850532532,1.0,-0.361060559749603,128.391098022461,-0.0658349245786667,0.0,0.360969990491867,8.66000843048096,80.8442077636719,-98.9013977050781,-45.6780662536621,0.203952893614769,-8.32882976531982,45.6666069030762,32.0764083862305,0.0243475064635277,355.68359375,25.8022480010986,0.0,18.1111717224121,3.08022284507751,6.048828125,0.226421847939491
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.110603630542755,146.824462890625,8.30125427246094,-112.185890197754,0.192207485437393,0.415191620588303,-16.0030174255371,4.32430791854858,0.889396369457245,-0.317240327596664,206.806137084961,-0.0452534854412079,39.1128273010254,0.58480840921402,19.0785083770752,51.9216194152832,59.9816741943359,-39.67236328125,0.446841388940811,-5.65915632247925,73.1329803466797,35.0815238952637,0.0539503879845142,314.517761230469,55.8795700073242,2.0,18.0943431854248,6.74674415588379,7.42565584182739,0.34882789850235
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,228.118728637695,1.21885240077972,-139.199401855469,0.0736788734793663,0.414835065603256,-16.0081462860107,1.49138379096985,1.0,-0.253134816884995,321.783508300781,-0.0291108936071396,0.0,0.585164964199066,9.38893699645996,125.443008422852,93.6647872924805,-76.5460662841797,0.357071131467819,-8.80291557312012,176.949478149414,25.3970832824707,0.0170738287270069,549.902221679688,107.975624084473,1.0,29.0842742919922,5.16299772262573,21.295726776123,0.266992032527924
-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%29,0.257238000631332,126.874137878418,9.18868827819824,-166.385147094727,0.167110800743103,0.302985161542892,-27.4852390289307,3.53417253494263,0.742761969566345,-0.397340476512909,291.872894287109,-0.0656368583440781,107.717651367188,0.69701486825943,24.1564598083496,53.1281700134277,164.998764038086,-69.6732864379883,0.914078533649445,-11.5093622207642,122.220916748047,51.6417007446289,0.0576874762773514,311.029388427734,160.282836914062,4.0,27.6455154418945,10.1154460906982,13.7784843444824,0.298197209835052
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.19257090985775,197.000045776367,11.8549556732178,-131.564300537109,0.5,0.807429075241089,-32.8910751342773,18.4289093017578,0.807429075241089,-0.539232552051544,46.9842834472656,-0.134808138012886,46.9842834472656,0.19257090985775,15.6889667510986,48.0649261474609,-150.015762329102,-32.0996284484863,0.128606349229813,-8.02490711212158,11.4634294509888,48.5800399780273,0.0643031746149063,197.000045776367,7.6557240486145,0.0,5.7480001449585,3.82786202430725,4.81199979782104,0.25
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.231879234313965,120.563659667969,16.2056560516357,-99.6469268798828,0.263501137495041,0.363566845655441,-21.7287578582764,5.6135048866272,0.768120765686035,-0.300491183996201,211.0498046875,-0.0655243545770645,76.8942794799805,0.636433184146881,15.8795013427734,39.9805335998535,90.4861450195312,-33.044261932373,0.526017606258392,-7.20554876327515,69.9869537353516,37.6082611083984,0.047885574400425,254.719192504883,57.8448371887207,0.0,19.2583446502686,5.26585674285889,10.6616563796997,0.436047166585922
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.211568489670753,284.026062011719,7.62540006637573,-337.975891113281,0.277622014284134,0.620201408863068,-38.0807571411133,0.0,0.788431525230408,-0.738006711006165,173.931686401367,-0.0831534266471863,96.8894271850586,0.37979856133461,14.9245204925537,130.071929931641,-110.094360351562,-154.778671264648,0.451940089464188,-17.4393768310547,79.6533660888672,53.0052757263184,0.0325892977416515,361.068328857422,94.7832641601562,3.0,30.6511726379395,6.83479976654053,11.8088283538818,0.229636758565903
-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%2C1H3,0.187085792422295,270.133331298828,4.77630519866943,-687.99755859375,0.11800279468298,0.38398465514183,-43.6009635925293,0.0,0.812914192676544,-0.977963387966156,433.367004394531,-0.0619771778583527,131.61491394043,0.616015374660492,24.2611255645752,190.038879394531,163.233673095703,-484.006500244141,1.56891810894012,-30.6732921600342,304.873840332031,67.8620910644531,0.0344863049685955,571.885437011719,776.477478027344,7.0,52.9282379150391,17.0677108764648,32.8717613220215,0.153866082429886
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.377241492271423,113.948356628418,13.4438934326172,-106.346641540527,0.295053899288177,0.374754905700684,-26.5255393981934,2.21769237518311,0.622758507728577,-0.349754273891449,190.112655639648,-0.0872375518083572,114.704429626465,0.625245094299316,14.9217748641968,34.6472511291504,76.164306640625,-32.335865020752,0.583533763885498,-8.0653829574585,57.805850982666,41.4473152160645,0.049074936658144,189.356582641602,53.9495086669922,3.0,12.6515512466431,4.5371298789978,9.56844902038574,0.349160969257355
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.194227859377861,111.040802001953,46.7599716186523,-38.3281860351562,0.416630834341049,0.34395158290863,-20.3827095031738,28.2096347808838,0.805772125720978,-0.118722483515739,211.797668457031,-0.0631359368562698,62.7042274475098,0.65604841709137,16.9699287414551,35.8482437133789,100.756866455078,-12.3738126754761,0.226449608802795,-6.58032274246216,68.3764343261719,37.3526382446289,0.0525647662580013,260.134246826172,23.6016368865967,1.0,8.38037872314453,5.47854566574097,3.93962097167969,0.745722830295563
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,233.332366943359,13.8313856124878,-131.683212280273,0.354643374681473,0.85630202293396,-32.9208030700684,0.0,1.0,-0.483261704444885,39.1560249328613,-0.120815426111221,0.0,0.143697962164879,3.21209812164307,63.5803642272949,-194.176345825195,-35.8821449279785,0.0810972228646278,-8.97053623199463,10.6695623397827,36.1329002380371,0.0117880180478096,272.488403320312,6.02146291732788,0.0,13.5735864639282,0.875259459018707,3.86641407012939,0.25
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.183042749762535,68.9787368774414,16.9300098419189,-36.1165809631348,0.268374055624008,0.25762814283371,-12.7950649261475,6.13884115219116,0.816957235336304,-0.134891539812088,198.7666015625,-0.0477881878614426,49.008846282959,0.74237185716629,12.9885444641113,18.4687366485596,129.787857055664,-9.67004585266113,0.388698488473892,-3.42581915855408,53.2188339233398,25.7836093902588,0.0485108159482479,218.73649597168,27.8648509979248,2.0,11.0543441772461,3.47762250900269,8.74565601348877,0.497684478759766
-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,0.312894374132156,267.235290527344,6.88440275192261,-493.63427734375,0.159760817885399,0.429803252220154,-46.4390640258789,1.26108980178833,0.687105596065521,-0.79392808675766,354.526641845703,-0.0746894553303719,194.545822143555,0.570196747779846,33.8644638061523,166.15673828125,87.2913360595703,-306.923004150391,1.05326151847839,-28.8740406036377,220.431167602539,80.3035278320312,0.0544653236865997,427.216125488281,407.178161621094,2.0,47.7431030273438,21.0556354522705,18.178897857666,0.195106759667397
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.227816298604012,149.100402832031,10.0262460708618,-153.882553100586,0.212690487504005,0.395646899938583,-25.5684070587158,5.06744575500488,0.77218371629715,-0.408336639404297,227.75178527832,-0.0678473114967346,85.8530654907227,0.604353129863739,24.185733795166,56.1888084411621,78.6513900756836,-57.9909782409668,0.623736798763275,-9.63551044464111,85.8287582397461,49.7541389465332,0.0641783028841019,290.999114990234,88.5815811157227,3.0,20.656343460083,9.11444664001465,8.08565616607666,0.332759171724319
-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%2C1H3,0.151330336928368,239.230499267578,5.41107940673828,-272.503540039062,0.209171205759048,0.422433346509933,-24.6767978668213,4.59490442276001,0.848669648170471,-0.481186866760254,327.084899902344,-0.0435743033885956,85.7006988525391,0.577566683292389,21.5798740386963,135.479904174805,87.8543930053711,-154.322937011719,0.65789669752121,-13.9748506546021,185.233200073242,46.2566719055176,0.0381057523190975,480.614685058594,210.996109008789,1.0,37.7723083496094,12.2210140228271,15.8296909332275,0.264260560274124
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.0522322095930576,242.838180541992,8.56182765960693,-171.933944702148,0.175448760390282,0.625958859920502,-32.0283317565918,5.62010192871094,0.947767794132233,-0.443190485239029,145.10774230957,-0.0825587511062622,20.2632732391357,0.374041169881821,13.7004470825195,94.2080764770508,-97.7304306030273,-66.7010726928711,0.264828085899353,-12.4252595901489,56.2939567565918,45.7287788391113,0.035315353423357,367.682647705078,39.8571662902832,1.0,20.8671722412109,5.31503248214722,4.97282791137695,0.422529369592667
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0481155961751938,78.4027938842773,8.30048847198486,-50.2770957946777,0.19353649020195,0.214187979698181,-7.93555593490601,4.09304094314575,0.951884388923645,-0.137351602315903,287.643859863281,-0.0216790828853846,17.6125545501709,0.785812020301819,13.8488893508911,28.6990814208984,209.241073608398,-18.4037628173828,0.503915011882782,-2.90478372573853,105.291076660156,21.78444480896,0.0378336720168591,348.434112548828,67.5196533203125,1.0,25.6083087921143,5.06933975219727,13.5516910552979,0.471282511949539
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,390.200897216797,6.01753997802734,-344.313720703125,0.203607723116875,0.851413011550903,-49.1695022583008,0.947671890258789,1.0,-0.751287817955017,68.0971298217773,-0.107287175953388,0.0,0.148587003350258,7.72364330291748,178.828308105469,-322.103759765625,-157.798309326172,0.131113335490227,-22.5342864990234,31.2087802886963,56.8931465148926,0.0168528836220503,458.298034667969,27.5386638641357,0.0,24.1639995574951,3.53973054885864,3.35599994659424,0.143447697162628
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.121944211423397,250.581924438477,1.4116313457489,-678.167541503906,0.10874131321907,0.296527147293091,-45.6664581298828,0.38985350728035,0.878055810928345,-0.802512407302856,594.4736328125,-0.0540395900607109,103.049629211426,0.703472852706909,34.0553283691406,211.755645751953,343.891693115234,-573.089233398438,1.90385830402374,-38.5906944274902,502.363250732422,79.7217864990234,0.0402995124459267,742.005920410156,1359.58117675781,10.0,50.9474792480469,28.7786445617676,37.1105194091797,0.123610183596611
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.356539040803909,225.339553833008,6.39452600479126,-412.745300292969,0.114851489663124,0.503844201564789,-54.9596176147461,1.50158333778381,0.643460929393768,-0.922870934009552,221.901000976562,-0.122886039316654,159.458724975586,0.496155798435211,22.6488056182861,100.780982971191,-3.43855500221252,-184.596435546875,0.908788442611694,-24.5801696777344,99.2431259155273,77.6084213256836,0.0506412163376808,287.781829833984,181.779586791992,4.0,27.8695163726807,10.1294641494751,15.6984844207764,0.212026298046112
-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%29,0.166085302829742,221.850311279297,12.200249671936,-228.63703918457,0.21260978281498,0.387350291013718,-25.9460582733154,8.01923561096191,0.833914697170258,-0.399199932813644,350.887878417969,-0.0453017763793468,95.1233978271484,0.61264967918396,25.2892417907715,127.062141418457,129.037582397461,-130.949172973633,0.631391584873199,-14.8602981567383,200.966888427734,51.2353019714355,0.044154979288578,477.614807128906,207.114776611328,2.0,36.9703102111816,14.4841146469116,15.5316905975342,0.337852209806442
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0198865663260221,134.720932006836,3.29303669929504,-105.991622924805,0.0953378081321716,0.383977800607681,-22.7601585388184,0.179894730448723,0.980113446712494,-0.302094370126724,216.135101318359,-0.0648703649640083,6.97732162475586,0.616022169589996,8.64627265930176,47.2676467895508,81.4141693115234,-37.187801361084,0.484655171632767,-7.98553848266602,75.8322982788086,31.4064292907715,0.0246433634310961,343.878692626953,59.6610260009766,1.0,23.7235164642334,3.0335967540741,15.8744840621948,0.471962869167328
-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%29,0.208806574344635,72.1207504272461,19.5589542388916,-49.1192321777344,0.307953417301178,0.192030608654022,-15.1415319442749,13.7749977111816,0.791193425655365,-0.130786165595055,303.448272705078,-0.0403162427246571,78.4212799072266,0.807969391345978,19.0445785522461,27.0863189697266,231.327514648438,-18.4476623535156,0.550283193588257,-5.68669033050537,113.965766906738,34.1861114501953,0.0507085993885994,297.147735595703,77.6185913085938,1.0,19.3635158538818,7.15255403518677,13.118483543396,0.580548107624054
-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%2C13-14H2,0.329470932483673,184.61100769043,7.50067043304443,-291.966522216797,0.137753054499626,0.396486163139343,-40.8525657653809,2.31600856781006,0.670529067516327,-0.627051830291748,281.006805419922,-0.0877384096384048,153.407531738281,0.603513836860657,29.6750926971436,85.9581756591797,96.3957748413086,-135.944808959961,0.954470872879028,-19.0216808319092,130.841766357422,70.5276565551758,0.0637327283620834,312.210266113281,206.929229736328,2.0,32.9255142211914,13.8172521591187,11.7984838485718,0.226853340864182
-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%29,0.21271163225174,148.303588867188,6.1007022857666,-217.794235229492,0.143079861998558,0.298833847045898,-27.7975902557373,3.18104553222656,0.78728836774826,-0.438858479261398,347.970825195312,-0.0560125410556793,105.563339233398,0.701166152954102,20.4988136291504,73.5992813110352,199.667221069336,-108.085708618164,1.02971172332764,-13.7952327728271,172.689010620117,48.2964057922363,0.0413054004311562,390.711090087891,253.605941772461,3.0,35.9614791870117,10.1730365753174,22.1185188293457,0.267105460166931
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.197988286614418,176.699142456055,3.04732847213745,-254.283615112305,0.0862710773944855,0.342849314212799,-33.4494743347168,1.49625849723816,0.802011728286743,-0.493386447429657,338.685119628906,-0.0649020075798035,102.040046691895,0.657150685787201,29.9690074920654,91.0679626464844,161.985977172852,-131.053771972656,0.945690214633942,-17.2393321990967,174.552978515625,63.4184837341309,0.0581488572061062,413.344207763672,251.195129394531,3.0,33.890308380127,15.4455547332764,14.1476907730103,0.215298101305962
-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,
-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%2920,0.123522274196148,647.597534179688,15.2267436981201,-1174.83349609375,0.125341817736626,0.835715770721436,-111.851066589355,0.189207881689072,0.876477718353271,-1.5161064863205,127.304138183594,-0.14434227347374,95.7176208496094,0.164284244179726,23.2145252227783,501.824401855469,-520.293395996094,-910.380432128906,0.298034846782684,-86.6735763549805,98.648193359375,135.06559753418,0.029958026483655,679.18408203125,178.961776733398,1.0,40.2019996643066,17.9889755249023,5.15799999237061,0.161628842353821
-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%29,0.201690569519997,241.791519165039,0.767213761806488,-629.310852050781,0.101643837988377,0.289612710475922,-41.7640838623047,0.882251024246216,0.798309445381165,-0.753775060176849,593.087341308594,-0.0500241219997406,168.387191772461,0.710387289524078,32.958065032959,201.866638183594,351.295806884766,-525.398315429688,1.84892523288727,-34.8679504394531,495.156066894531,74.7221450805664,0.0394764617085457,666.491638183594,1288.74279785156,4.0,73.2429656982422,27.5159912109375,42.9170379638672,0.132708176970482
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0935824438929558,103.632827758789,15.4239826202393,-61.9004135131836,0.207780539989471,0.318148761987686,-13.0550022125244,3.30030941963196,0.906417548656464,-0.190031871199608,222.104187011719,-0.0400783494114876,30.4832668304443,0.681851208209991,13.335412979126,33.7570495605469,118.47135925293,-20.1632556915283,0.407273203134537,-4.25249719619751,72.3475570678711,26.3904151916504,0.0409392006695271,295.253753662109,43.2135620117188,1.0,19.4211368560791,4.34383773803711,9.17886257171631,0.505981922149658
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.280753642320633,245.552368164062,8.89704895019531,-291.252777099609,0.24678273499012,0.596525847911835,-44.9499969482422,0.791620433330536,0.719246327877045,-0.707546949386597,166.085037231445,-0.109198041260242,115.568702697754,0.403474122285843,16.9727573394775,101.078536987305,-79.4673233032227,-119.89054107666,0.478565812110901,-18.5030994415283,68.366813659668,61.9227561950684,0.0412323027849197,296.068695068359,81.0907516479492,3.0,22.7179641723633,6.98662185668945,6.60403490066528,0.276223540306091
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.438875168561935,146.635131835938,13.246940612793,-130.937026977539,0.244030743837357,0.438904255628586,-33.1015434265137,9.45810222625732,0.561124861240387,-0.391917139291763,187.458541870117,-0.0990786254405975,146.625411987305,0.561095714569092,22.2126350402832,48.9898719787598,40.8234024047852,-43.7452354431152,0.501027345657349,-11.0590162277222,62.6287117004395,55.3141746520996,0.0664862468838692,187.46826171875,55.9239616394043,0.0,16.164758682251,7.42110061645508,6.559241771698,0.400645881891251
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.114527620375156,160.678192138672,6.19711112976074,-152.862091064453,0.152903541922569,0.471552580595016,-23.6442832946777,0.855932593345642,0.885472357273102,-0.448614180088043,180.064697265625,-0.0693903937935829,39.024471282959,0.528447449207306,17.1074447631836,54.7499504089355,19.3865146636963,-52.086669921875,0.502741396427155,-8.05662155151367,61.3557662963867,40.7517280578613,0.0502063147723675,301.718414306641,58.371150970459,2.0,20.1315517425537,5.82923984527588,7.58844900131226,0.317841172218323
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.279963999986649,161.238952636719,8.68760585784912,-205.693359375,0.173533409833908,0.405793756246567,-26.5673027038574,2.45036888122559,0.720036029815674,-0.517673194408417,236.103149414062,-0.0668625459074974,111.241477966309,0.594206213951111,28.5124835968018,64.067024230957,74.8642120361328,-81.7306365966797,0.758032023906708,-10.5563077926636,93.813720703125,55.0797882080078,0.0717580243945122,286.100616455078,119.678657531738,4.0,22.4231376647949,11.3292102813721,9.83886337280273,0.262751519680023
-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%29,0.132000848650932,110.81282043457,2.22667002677917,-134.800552368164,0.12629446387291,0.244773000478745,-20.8386192321777,0.786414563655853,0.867999136447906,-0.297759205102921,341.903839111328,-0.046030156314373,59.7589836120605,0.755226969718933,23.0469608306885,50.1668090820312,231.091033935547,-61.0264549255371,0.918711543083191,-9.43399047851562,154.785568237305,43.8855819702148,0.0509081371128559,392.957672119141,188.292114257812,5.0,23.2963447570801,10.4337434768677,14.3236560821533,0.221707463264465
-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%29,0.259144753217697,255.270950317383,0.0,-553.510925292969,0.126748040318489,0.435344994068146,-42.780403137207,0.498256832361221,0.740855276584625,-0.943970382213593,331.093780517578,-0.072958692908287,151.953338623047,0.564655005931854,27.0608062744141,149.681884765625,75.8228378295898,-324.559295654297,1.22435677051544,-25.0849208831787,194.141723632812,69.8412094116211,0.0461501255631447,434.411407470703,420.962768554688,4.0,44.2735176086426,15.8675031661987,21.5064830780029,0.155796647071838
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.176151156425476,91.8097457885742,14.1949462890625,-47.0161628723145,0.483215779066086,0.287025660276413,-12.3789701461792,14.0569858551025,0.823848843574524,-0.146987065672874,228.056259155273,-0.0387004837393761,56.3447685241699,0.712974369525909,12.6721038818359,29.3668174743652,136.246505737305,-15.038872718811,0.365117222070694,-3.95961165428162,72.9474487304688,25.0510730743408,0.0396169126033783,263.521240234375,37.3566970825195,0.0,14.9431371688843,4.05337524414062,9.83886337280273,0.520833790302277
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.19767838716507,132.552368164062,3.50508379936218,-160.117691040039,0.18167807161808,0.336569875478745,-22.0420112609863,4.04320526123047,0.80232161283493,-0.406562298536301,261.28076171875,-0.0559678934514523,77.852294921875,0.663430094718933,20.0975227355957,52.2035140991211,128.728393554688,-63.0596542358398,0.801395773887634,-8.68087387084961,102.901023864746,42.139533996582,0.0510305538773537,315.980834960938,124.300117492676,2.0,25.8787231445312,7.91507053375244,13.941276550293,0.285560727119446
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.158458441495895,71.8256301879883,4.32840538024902,-70.6384887695312,0.294728338718414,0.190988004207611,-16.2575817108154,1.05664420127869,0.841541588306427,-0.187831342220306,304.248382568359,-0.0432297401130199,59.5921020507812,0.809011995792389,14.5325727462769,27.0117530822754,232.422760009766,-26.565299987793,0.795640587806702,-6.11405420303345,114.419914245605,30.7901554107666,0.0386428534984589,316.481903076172,112.528778076172,3.0,25.4523086547852,5.46532297134399,19.0656909942627,0.320646792650223
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.135658293962479,125.349548339844,11.6501455307007,-102.159233093262,0.230515018105507,0.330866277217865,-21.7489719390869,5.40033292770386,0.864341735839844,-0.269654333591461,253.503036499023,-0.0574074797332287,51.3944931030273,0.669133722782135,15.7253284454346,47.4889984130859,128.15348815918,-38.7032890319824,0.545340538024902,-8.23965358734131,96.0402755737305,37.4743003845215,0.0415077768266201,327.458099365234,78.272331237793,2.0,25.8479309082031,5.95758104324341,14.5320701599121,0.359598189592361
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0187439303845167,232.720993041992,2.68104219436646,-197.808639526367,0.157541796565056,0.495340555906296,-16.7517032623291,2.15033602714539,0.981256067752838,-0.4210304915905,237.099197387695,-0.0356555618345737,8.80627727508545,0.504659473896027,15.9061393737793,109.337020874023,4.37821006774902,-92.9344940185547,0.428951412439346,-7.87028837203979,111.393997192383,32.6578407287598,0.0338557995855808,461.013916015625,94.6828842163086,1.0,30.7899303436279,7.47302532196045,12.55006980896,0.30444672703743
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.101027503609657,141.444839477539,4.75174856185913,-116.961433410645,0.150138646364212,0.426722079515457,-20.6141300201416,2.68034934997559,0.898972511291504,-0.352858573198318,190.023452758789,-0.0621903538703918,33.4874153137207,0.57327789068222,17.769947052002,46.8844795227051,48.5786094665527,-38.7690048217773,0.474046289920807,-6.83293056488037,62.9867515563965,38.3840751647949,0.0536097921431065,297.980895996094,52.0840492248535,2.0,19.607551574707,5.89017391204834,6.75244903564453,0.364190459251404
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,103.791725158691,10.6012678146362,-49.5961494445801,0.208365708589554,0.278528928756714,-11.5870695114136,0.471803069114685,1.0,-0.13309308886528,268.850830078125,-0.031094329431653,0.0,0.721471071243286,8.27704238891602,38.6772117614746,165.059097290039,-18.4816341400146,0.34474989771843,-4.31783533096313,100.185256958008,19.8641128540039,0.0222117472440004,372.642547607422,47.8728218078613,0.0,20.5987224578857,3.0843780040741,13.2812767028809,0.265893131494522
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.390382289886475,96.059211730957,26.8426666259766,-73.2946929931641,0.275024473667145,0.266856014728546,-36.7412261962891,12.2290506362915,0.609617710113525,-0.203615352511406,263.9072265625,-0.102068468928337,140.524520874023,0.733143985271454,23.6864261627197,34.5780906677246,167.848022460938,-26.3836307525635,0.55940043926239,-13.2256078720093,94.9977493286133,60.4276504516602,0.0658017620444298,219.441909790039,72.4847793579102,2.0,10.8847579956055,8.52631855010986,8.47524166107178,0.515052974224091
-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%2C1-4H3,0.131249859929085,127.794609069824,5.23904180526733,-288.268737792969,0.117290712893009,0.189225688576698,-26.1422233581543,0.0,0.868750154972076,-0.426840007305145,547.560852050781,-0.0387088358402252,88.6403121948242,0.810774326324463,22.0756244659424,86.3067855834961,419.766265869141,-194.683883666992,1.8288791179657,-17.655294418335,369.798248291016,48.217845916748,0.0326874144375324,586.715148925781,834.161010742188,5.0,70.2545471191406,14.9088935852051,45.1034507751465,0.173713371157646
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.43375700712204,195.847274780273,3.968177318573,-274.178619384766,0.140734255313873,0.549119651317596,-42.9626274108887,3.99658989906311,0.56624299287796,-0.768746316432953,160.809555053711,-0.120459288358688,154.702392578125,0.450880348682404,22.5777168273926,69.8502731323242,-35.0377235412598,-97.7876739501953,0.631215035915375,-15.3229150772095,57.3538246154785,65.5403442382812,0.0633037537336349,201.954437255859,80.2931365966797,2.0,17.6551723480225,8.05249691009521,7.86482810974121,0.212510630488396
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,240.448867797852,8.66079711914062,-156.392044067383,0.202244848012924,0.609168946743011,-24.4829006195068,0.604231178760529,1.0,-0.396213889122009,154.267349243164,-0.0620265901088715,0.0,0.390831053256989,7.61213064193726,94.909065246582,-86.181510925293,-61.7304763793945,0.254203170537949,-9.66379737854004,60.8918228149414,32.0950317382812,0.0192850716412067,394.716217041016,39.6050796508789,0.0,21.7287578582764,3.00463151931763,9.0712423324585,0.194819450378418
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,129.977279663086,6.08793878555298,-46.6732749938965,0.171055272221565,0.360846072435379,-10.2569122314453,4.66200256347656,1.0,-0.129575490951538,230.224151611328,-0.0284754894673824,0.0,0.639153897762299,10.8503665924072,46.818000793457,100.246879577637,-16.8117809295654,0.229512482881546,-3.69455432891846,82.9270706176758,21.1072788238525,0.0301230512559414,360.201446533203,29.778112411499,0.0,14.1343441009521,3.90831732749939,8.74565601348877,0.274197518825531
-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%29,0.0963488221168518,66.967658996582,17.3560161590576,-29.0728702545166,0.192901566624641,0.225849255919456,-9.24670314788818,4.28444719314575,0.903651177883148,-0.0980486050248146,229.547210693359,-0.0311846174299717,28.5688591003418,0.774150729179382,10.9083366394043,19.8569068908691,162.579544067383,-8.62053871154785,0.336084365844727,-2.7417848110199,68.0641632080078,20.1550388336182,0.036788497120142,267.946014404297,29.5488967895508,1.0,16.3275508880615,3.23448395729065,8.97244930267334,0.607515275478363
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.076923668384552,48.799243927002,4.8187837600708,-31.1082248687744,0.193905726075172,0.157739534974098,-8.06117248535156,4.43972778320312,0.923076331615448,-0.100554779171944,260.566711425781,-0.0260570757091045,23.7975635528564,0.842260479927063,13.6868495941162,15.0968236923218,211.767456054688,-9.62382507324219,0.536918759346008,-2.49385213851929,80.610466003418,21.7480220794678,0.0442416183650494,285.568389892578,51.387035369873,2.0,12.5739650726318,4.23424530029297,8.10603523254395,0.471505552530289
-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%2C1H3,0.0888291150331497,104.666580200195,3.51424407958984,-142.611785888672,0.198366895318031,0.175123408436775,-17.4195709228516,0.823465049266815,0.911170899868011,-0.238611608743668,493.006713867188,-0.0291456431150436,53.0907897949219,0.824876606464386,24.2237358093262,62.5564155578613,388.340118408203,-85.2352523803711,1.12392246723175,-10.4112129211426,294.656921386719,41.6433067321777,0.0405300632119179,544.582458496094,401.480102539062,3.0,40.0130653381348,14.477879524231,24.3049335479736,0.233708947896957
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.164761498570442,218.091506958008,2.9875864982605,-274.552612304688,0.363705605268478,0.498194456100464,-33.7181205749512,0.7212935090065,0.835238516330719,-0.627170622348785,219.672317504883,-0.0770235359668732,72.1266250610352,0.501805543899536,18.0155048370361,95.4725799560547,1.58080196380615,-120.18920135498,0.631716549396515,-14.7605724334717,96.1645965576172,51.7336235046387,0.0411534793674946,365.63720703125,121.060371398926,4.0,22.9055519104004,7.88653659820557,22.6784496307373,0.227560520172119
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.139243960380554,225.789016723633,11.9578561782837,-273.034851074219,0.173536017537117,0.363592207431793,-30.9303970336914,5.80836486816406,0.860756039619446,-0.439673066139221,395.206176757812,-0.0498077906668186,86.4698257446289,0.636407792568207,37.5225830078125,140.213897705078,169.417144775391,-169.553329467773,0.769574642181396,-19.2076282501221,245.421127319336,68.4529800415039,0.0604233071208,534.525390625,296.774932861328,3.0,25.6507225036621,23.3013439178467,19.4472770690918,0.324988603591919
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.481292456388474,102.153686523438,3.60753035545349,-147.512115478516,0.146140590310097,0.314143270254135,-35.5681266784668,2.60897397994995,0.518707573413849,-0.453629642724991,223.028137207031,-0.109379194676876,156.507553100586,0.685856699943542,21.1354312896729,33.2185211181641,120.874458312988,-47.96826171875,0.990391850471497,-11.5661087036133,72.5246963500977,56.7035598754883,0.0649957358837128,168.674270629883,104.727226257324,4.0,20.4359302520752,6.87285852432251,13.8060703277588,0.272417098283768
-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%29,0.201067641377449,108.679946899414,56.6179008483887,-33.9062805175781,0.373753756284714,0.375027656555176,-18.1091461181641,11.1781024932861,0.798932373523712,-0.117002196609974,181.111862182617,-0.0624901913106441,58.2677574157715,0.624972343444824,10.2747249603271,31.4945583343506,72.4319229125977,-9.82576179504395,0.194980651140213,-5.24788236618042,52.4847373962402,28.3838710784912,0.0354555398225784,231.524063110352,16.3743381500244,1.0,6.98917198181152,2.97753119468689,5.33082818984985,0.971684873104095
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.0244404431432486,250.730438232422,9.68077564239502,-156.594619750977,0.469980090856552,0.649520516395569,-24.4692134857178,4.43407201766968,0.975559532642365,-0.405660420656204,135.293472290039,-0.06338781863451,9.43459510803223,0.350479513406754,10.4838199615479,96.7879486083984,-115.436973571777,-60.4492683410645,0.218893259763718,-9.4457015991211,52.2265167236328,34.9530334472656,0.027158472687006,376.589324951172,32.6182632446289,0.0,22.1939659118652,4.04700517654419,6.72603511810303,0.178326770663261
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.3660669028759,77.6002044677734,18.142635345459,-49.0049209594727,0.346942931413651,0.308811187744141,-21.6154651641846,8.03581714630127,0.633933067321777,-0.195015832781792,173.686676025391,-0.0860190764069557,91.9878158569336,0.691188812255859,18.197452545166,19.4999122619629,96.0864791870117,-12.3142938613892,0.436489254236221,-5.43168306350708,43.6451835632324,39.812915802002,0.0724170431494713,159.299072265625,27.5621566772461,2.0,8.75596523284912,4.57278108596802,5.46603488922119,0.552041709423065
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.385017603635788,111.442756652832,19.945140838623,-102.852561950684,0.227306678891182,0.276820182800293,-35.6383781433105,9.90109539031982,0.614982426166534,-0.255482405424118,291.139007568359,-0.0885245725512505,155.001068115234,0.723179817199707,31.0632076263428,44.8648223876953,179.696258544922,-41.406566619873,0.667435944080353,-14.3473615646362,117.207260131836,66.7015838623047,0.0771599933505058,247.580703735352,108.172729492188,3.0,11.8563442230225,12.5054817199707,7.42565584182739,0.427302539348602
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.152214884757996,135.557189941406,30.3017425537109,-78.6358184814453,0.245679840445518,0.349846035242081,-21.2478523254395,12.3466272354126,0.847785115242004,-0.202943339943886,251.919540405273,-0.0548364594578743,58.9797286987305,0.650153994560242,18.6388072967529,52.5252571105957,116.362342834473,-30.4695510864258,0.377149969339371,-8.23304843902588,97.6129608154297,39.886661529541,0.0481030382215977,328.497009277344,56.6246223449707,1.0,16.6963443756104,7.2221040725708,9.70365619659424,0.513765335083008
-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%2C1H2,0.0781490951776505,480.307952880859,0.414958745241165,-1651.69201660156,0.0857325345277786,0.353017687797546,-60.8696556091309,0.0517126470804214,0.921850919723511,-1.21396386623383,880.269653320312,-0.0447380989789963,106.327903747559,0.646982312202454,45.9669990539551,653.496276855469,399.961669921875,-2247.25512695312,2.22485494613647,-82.8178939819336,1197.67517089844,106.836654663086,0.0337849147617817,1254.24975585938,4118.587890625,9.0,111.224098205566,62.5416679382324,65.89990234375,0.0869698524475098
-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,0.160595014691353,289.775238037109,14.4973621368408,-199.206634521484,0.316302448511124,0.690869569778442,-33.7674331665039,12.4691133499146,0.839405000209808,-0.474939793348312,129.660308837891,-0.0805068463087082,67.3592529296875,0.30913046002388,15.6625595092773,121.542037963867,-160.114944458008,-83.5543441772461,0.212512403726578,-14.1632614135742,54.3841400146484,49.4299926757812,0.0373419933021069,352.076293945312,37.3864974975586,0.0,22.512378692627,6.56943416595459,7.14962100982666,0.518916308879852
-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%29,0.235421523451805,234.719604492188,5.4461236000061,-372.838409423828,0.182953238487244,0.368044972419739,-35.6758460998535,0.724957704544067,0.764578461647034,-0.584617972373962,403.027496337891,-0.0559404268860817,150.139389038086,0.631955027580261,18.4199485778809,149.691757202148,168.307876586914,-237.776626586914,1.00382375717163,-22.7521667480469,257.029602050781,54.0957946777344,0.0288828406482935,487.607696533203,408.276550292969,5.0,42.7570686340332,11.7472686767578,30.1849327087402,0.206293284893036
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.166853815317154,44.7879028320312,34.2951316833496,-18.3270015716553,0.192297324538231,0.198491886258125,-14.2936382293701,0.507989287376404,0.833146154880524,-0.081221953034401,180.853073120117,-0.0633468180894852,37.6490592956543,0.801508128643036,8.1896104812622,10.1059865951538,136.065170288086,-4.13532257080078,0.327973395586014,-3.22523045539856,40.8078651428223,22.483247756958,0.036294873803854,187.991928100586,16.6983890533447,1.0,10.0827579498291,1.8479118347168,8.47524166107178,0.910916030406952
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.0460207536816597,103.095039367676,8.61048984527588,-79.0589599609375,0.0980195105075836,0.250522762537003,-12.1748247146606,0.554864645004272,0.953979253768921,-0.192114666104317,308.424621582031,-0.0295850392431021,18.9384441375732,0.74947726726532,16.4732685089111,42.4256324768066,205.329574584961,-32.5343132019043,0.574740469455719,-5.01017951965332,126.922790527344,28.6480922698975,0.0400303304195404,392.581207275391,97.3313903808594,0.0,26.4035167694092,6.77907371520996,15.0344839096069,0.454656660556793
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.035736508667469,141.519714355469,2.89720988273621,-122.022476196289,0.163795292377472,0.311642229557037,-15.444974899292,2.62340474128723,0.964263498783112,-0.268707126379013,312.58984375,-0.0340115614235401,16.2282886505127,0.688357770442963,18.880277633667,64.2654571533203,171.070129394531,-55.4115715026855,0.593522369861603,-7.01371049880981,141.950042724609,34.325252532959,0.0415764786303043,437.881256103516,122.393508911133,2.0,20.7615165710449,8.57371425628662,13.118483543396,0.293639183044434
-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%2C1-2H3,0.383046984672546,567.45068359375,3.4341607093811,-2425.51684570312,0.0510170608758926,0.5414999127388,-115.161926269531,0.399525076150894,0.616953015327454,-2.31459259986877,480.47314453125,-0.109895318746567,401.404052734375,0.4585000872612,41.0129585266113,594.645080566406,-86.9775238037109,-2541.7568359375,1.95981729030609,-120.680923461914,503.499267578125,156.174880981445,0.0391373485326767,646.519775390625,2152.16235351562,8.0,77.0934448242188,42.978458404541,27.8825531005859,0.0916309207677841
-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%29,0.464712113142014,268.368804931641,3.91482186317444,-645.141052246094,0.120889738202095,0.468951344490051,-64.0782165527344,1.11773490905762,0.535287857055664,-1.12732839584351,303.905487060547,-0.111971154808998,265.942810058594,0.531048655509949,30.5354518890381,153.58056640625,35.5366973876953,-369.197631835938,1.27660620212555,-36.6703147888184,173.91731262207,94.6136627197266,0.0533580705523491,306.331481933594,418.085845947266,8.0,38.4318962097168,17.4746551513672,18.3141040802002,0.144395083189011
-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%2C1H3,0.0943916216492653,410.040679931641,3.52783942222595,-660.569030761719,0.188046604394913,0.447865217924118,-42.204158782959,2.22950720787048,0.905608355998993,-0.721503734588623,505.504150390625,-0.0460973121225834,86.4197616577148,0.55213475227356,33.0340995788574,375.41064453125,95.4634628295898,-604.780517578125,0.889480352401733,-38.6397972106934,462.811706542969,75.2382583618164,0.0360813550651073,829.125061035156,745.582275390625,3.0,44.261100769043,30.2441997528076,19.0188980102539,0.230252236127853
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.00208675139583647,158.548522949219,0.279578477144241,-193.136566162109,0.0705091059207916,0.267462223768234,-15.5299215316772,0.993402481079102,0.997913241386414,-0.32581028342247,434.239898681641,-0.0261980853974819,1.23700213432312,0.732537746429443,21.2648582458496,93.985725402832,275.691375732422,-114.489120483398,0.892344057559967,-9.20595741271973,257.412384033203,36.7947807312012,0.0358725972473621,591.551391601562,313.568023681641,3.0,44.271068572998,12.605562210083,25.6889324188232,0.22601293027401
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.139321029186249,28.1565246582031,28.1565246582031,-8.82911109924316,0.389146417379379,0.139321029186249,-8.82911109924316,10.40793800354,0.860678970813751,-0.0436872430145741,173.941635131836,-0.0436872430145741,28.1565246582031,0.860678970813751,8.77567577362061,5.69038200378418,145.785110473633,-1.78434717655182,0.269885241985321,-1.78434717655182,35.1532859802246,17.6047878265381,0.0434228368103504,173.941635131836,11.0231037139893,1.0,7.95396518707275,1.77354788780212,6.12603521347046,1.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,126.407379150391,42.6473045349121,-32.1725578308105,0.3219895362854,0.388782948255539,-13.5086269378662,7.53620624542236,1.0,-0.0989510342478752,198.728744506836,-0.041547603905201,0.0,0.611217021942139,7.83543491363525,41.0996055603027,72.3213577270508,-10.4604606628418,0.155563816428185,-4.39214277267456,64.6138916015625,21.3440628051758,0.0240989364683628,325.136108398438,16.4451961517334,0.0,10.7939653396606,2.54758286476135,5.88603496551514,0.547146081924438
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.170239567756653,125.670837402344,31.2694664001465,-62.764476776123,0.286625176668167,0.41185799241066,-26.759744644165,16.1800842285156,0.829760432243347,-0.205696508288383,179.460632324219,-0.0876990631222725,51.9454498291016,0.588141977787018,13.8345375061035,38.3461303710938,53.789794921875,-19.1514186859131,0.29373899102211,-8.16524028778076,54.7590866088867,40.5942802429199,0.0453395955264568,253.186019897461,27.3486328125,1.0,11.595965385437,4.22135257720947,6.84403514862061,0.601967394351959
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,69.3397216796875,1.30201923847198,-29.1316184997559,0.107013434171677,0.2035903185606,-7.57931470870972,2.22294759750366,1.0,-0.0855341702699661,271.244842529297,-0.0222538411617279,0.0,0.796409666538239,8.97875022888184,23.616039276123,201.905120849609,-9.92177963256836,0.334594696760178,-2.58139753341675,92.3818054199219,16.5580654144287,0.0263627637177706,340.584564208984,38.8122634887695,1.0,18.4699306488037,3.05802392959595,12.55006980896,0.387785345315933
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0405225269496441,64.4657440185547,2.18055653572083,-49.6226654052734,0.157511442899704,0.172560453414917,-4.6186261177063,0.0,0.959477484226227,-0.132828831672668,309.117797851562,-0.0123630343005061,15.1385498046875,0.827439546585083,12.8454561233521,24.0833396911621,244.652053833008,-18.5382099151611,0.636923611164093,-1.72544276714325,115.481315612793,17.4640827178955,0.0343844257295132,358.444976806641,88.8920288085938,3.0,28.3915157318115,4.79885101318359,25.3984832763672,0.326152205467224
-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%29,0.14836585521698,278.291381835938,1.69436287879944,-442.74658203125,0.182699471712112,0.445780485868454,-35.6123580932617,0.344739109277725,0.85163414478302,-0.709212779998779,345.987548828125,-0.0570455826818943,92.6216812133789,0.554219484329224,22.0951671600342,173.7314453125,67.6961822509766,-276.397369384766,0.881733357906342,-22.2320442199707,215.992736816406,57.7075233459473,0.0353931002318859,531.6572265625,343.6328125,3.0,45.841480255127,13.7935476303101,21.8785190582275,0.226218432188034
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,151.507949829102,52.8239517211914,-33.4741859436035,0.369666755199432,0.467771142721176,-17.1956043243408,10.6474771499634,1.0,-0.103349409997463,172.385375976562,-0.0530903302133083,0.0,0.532228827476501,8.92767333984375,49.0724143981934,20.877420425415,-10.8420648574829,0.117590703070164,-5.56954145431519,55.83447265625,26.1232776641846,0.0275636222213507,323.893341064453,12.3360748291016,0.0,7.70037889480591,2.89161396026611,3.69962096214294,0.631549954414368
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,122.285057067871,60.348316192627,-26.8845405578613,0.226532354950905,0.400811403989792,-15.3853893280029,5.99859714508057,1.0,-0.0881189554929733,182.808685302734,-0.0504284016788006,0.0,0.599188566207886,6.2110857963562,37.3084030151367,60.5236320495605,-8.20230484008789,0.131732448935509,-4.69398593902588,55.7737846374512,21.5964756011963,0.0203579589724541,305.09375,12.261944770813,0.0,9.03396511077881,1.89496338367462,5.88603496551514,0.790209472179413
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,130.579086303711,63.0193099975586,-25.2386474609375,0.234540984034538,0.420265972614288,-14.4546566009521,6.11727333068848,1.0,-0.0812300369143486,180.126754760742,-0.0465219989418983,0.0,0.579734027385712,5.58764791488647,40.5716857910156,49.5476608276367,-7.84179496765137,0.112052418291569,-4.49114608764648,55.9664306640625,20.0423049926758,0.0179837234318256,310.705841064453,10.8173294067383,0.0,9.9039649963379,1.7361147403717,6.75603485107422,0.74269026517868
-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%2B1,0.497263878583908,200.908843994141,2.60650014877319,-688.222595214844,0.0621478781104088,0.366789013147354,-72.6622924804688,0.234536036849022,0.502736151218414,-1.25645267963409,346.841613769531,-0.132655844092369,272.376525878906,0.633211016654968,39.2907180786133,110.047912597656,145.932769775391,-376.974243164062,2.1690936088562,-39.8008079528809,189.982650756836,111.953010559082,0.0717310532927513,275.373962402344,650.794372558594,12.0,39.2542724609375,21.5215091705322,29.5777263641357,0.110938206315041
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.102170489728451,122.15673828125,19.928783416748,-72.8360824584961,0.208133935928345,0.317662477493286,-15.8969688415527,6.58421897888184,0.897829532623291,-0.18940657377243,262.39208984375,-0.0413392707705498,39.2895431518555,0.682337522506714,17.3844184875488,46.9752311706543,140.235366821289,-28.0090293884277,0.406844437122345,-6.11316108703613,100.90258026123,33.2813873291016,0.0452073104679585,345.259307861328,60.1632652282715,1.0,19.4211368560791,6.68515825271606,9.17886257171631,0.50722873210907
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,142.880386352539,30.8166656494141,-54.4679069519043,0.199925646185875,0.436462551355362,-23.3968544006348,2.89848756790161,1.0,-0.166385337710381,184.479629516602,-0.0714713260531425,0.0,0.563537418842316,8.44441223144531,46.773323059082,41.599235534668,-17.8306140899658,0.214827984571457,-7.65919399261475,60.3912506103516,31.8412666320801,0.025795491412282,327.360015869141,23.0219497680664,0.0,13.64075756073,2.76436305046082,7.39924192428589,0.449470728635788
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.126208513975143,144.827209472656,3.6020872592926,-173.86686706543,0.103372484445572,0.323941737413406,-20.4375991821289,3.1192102432251,0.873791456222534,-0.388896077871323,302.250762939453,-0.0457137227058411,56.425048828125,0.676058292388916,25.1595115661621,64.7490539550781,157.423553466797,-77.732048034668,0.81161642074585,-9.13720035552979,135.129653930664,45.597110748291,0.0562754459679127,390.652923583984,162.224838256836,2.0,32.1235160827637,11.2482633590698,13.7144842147827,0.258128225803375
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.131972715258598,156.049865722656,24.0308990478516,-91.4013214111328,0.255588263273239,0.435104757547379,-20.5340881347656,11.4459781646729,0.86802726984024,-0.25484898686409,202.599090576172,-0.0572540014982224,47.3318748474121,0.564895272254944,17.3356761932373,55.9671173095703,46.5492248535156,-32.7809867858887,0.33086970448494,-7.36452865600586,72.6619491577148,37.8697624206543,0.0483360588550568,311.317077636719,42.5594596862793,1.0,17.1227588653564,6.2174220085144,7.51724195480347,0.507710754871368
-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%2C1-3H2,0.0,376.377349853516,6.56985950469971,-522.455383300781,0.163230746984482,0.739217817783356,-58.7728233337402,0.0,1.0,-1.02612006664276,132.778854370117,-0.115431807935238,0.0,0.260782152414322,7.26174306869507,191.634872436523,-243.598510742188,-266.011413574219,0.361995875835419,-29.9245491027832,67.6051788330078,66.0345687866211,0.0142623083665967,509.156219482422,93.8438262939453,0.0,40.3743438720703,3.69736170768738,12.105655670166,0.124163895845413
-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%2C2-3H3,0.127012863755226,140.546752929688,0.643160045146942,-218.977661132812,0.166522175073624,0.225242853164673,-27.0758800506592,0.345635235309601,0.872987151145935,-0.350937694311142,483.432006835938,-0.0433923080563545,79.2533340454102,0.774757146835327,20.6388454437256,87.6981887817383,342.88525390625,-136.637405395508,1.20710372924805,-16.8947734832764,301.651306152344,47.7147254943848,0.0330761969089508,544.725402832031,469.985229492188,3.0,59.7962036132812,12.8782014846802,34.4417953491211,0.189779549837112
-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%29,0.185724049806595,136.961730957031,12.4947118759155,-136.938003540039,0.219496220350266,0.360716819763184,-25.7690887451172,4.96738719940186,0.814275979995728,-0.360654324293137,242.731491088867,-0.0678681805729866,70.5181579589844,0.639283180236816,15.7169313430786,52.0034408569336,105.769760131836,-51.9944343566895,0.639172434806824,-9.784348487854,92.1635055541992,41.4860191345215,0.0413937643170357,309.175048828125,92.1475372314453,2.0,24.8899307250977,5.96761226654053,15.8520698547363,0.344647526741028
-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%2C1-6H3,0.056688878685236,99.36279296875,0.719908714294434,-212.53352355957,0.212210521101952,0.113031208515167,-14.6549873352051,0.561135411262512,0.943311095237732,-0.241769790649414,779.711181640625,-0.0166709385812283,49.8337173461914,0.886968791484833,21.7931079864502,87.3472442626953,680.348388671875,-186.83268737793,1.8971951007843,-12.8828182220459,685.423767089844,36.4480972290039,0.0247909836471081,829.240234375,1466.09741210938,4.0,83.0844421386719,19.1577529907227,69.9395599365234,0.132349222898483
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.132682234048843,108.02571105957,3.75179624557495,-97.815040588379,0.289350479841232,0.267310976982117,-18.566370010376,1.02826404571533,0.867317736148834,-0.242044553160667,296.094268798828,-0.0459427200257778,53.6195411682129,0.732689023017883,12.6512336730957,43.655345916748,188.068542480469,-39.5290107727051,0.663434684276581,-7.50304126739502,119.657600402832,31.2176036834717,0.0313056372106075,350.500427246094,108.347473144531,2.0,25.0191020965576,5.11261606216431,18.178897857666,0.343967795372009
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0,316.628570556641,6.11284399032593,-397.049438476562,0.19543331861496,0.710954904556274,-44.5053863525391,0.0,1.0,-0.89153116941452,128.72819519043,-0.0999319851398468,0.0,0.289045125246048,4.64049386978149,141.012664794922,-187.900360107422,-176.828643798828,0.362460047006607,-19.8207740783691,57.3299713134766,49.1458778381348,0.0104197226464748,445.356750488281,71.8912811279297,0.0,38.8611373901367,2.06667518615723,12.778862953186,0.130952432751656
-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%2C1H2,0.0022723872680217,449.919921875,8.45933437347412,-539.916564941406,0.191200703382492,0.77404510974884,-65.9684753417969,0.252546161413193,0.997727632522583,-0.928875923156738,131.338104248047,-0.113492585718632,1.32084333896637,0.225954920053482,8.67315673828125,261.519561767578,-318.581817626953,-313.830841064453,0.271152257919312,-38.3447074890137,76.3413314819336,74.6416320800781,0.0149213541299105,579.937194824219,91.6117477416992,0.0,39.0407562255859,5.04134225845337,9.9192419052124,0.13970097899437
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.0303437951952219,123.585411071777,4.19257974624634,-85.4175872802734,0.193317487835884,0.333313256502151,-8.97982120513916,4.14400482177734,0.969656229019165,-0.230373606085777,247.193145751953,-0.0242188256233931,11.250828742981,0.666686713695526,15.7576704025269,45.8228187561035,123.607727050781,-31.6710109710693,0.460788816213608,-3.32952499389648,91.6539154052734,24.737491607666,0.0424988716840744,359.527709960938,63.3477401733398,1.0,28.2211360931396,5.84260606765747,10.4988632202148,0.372646331787109
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.139400258660316,204.054977416992,12.8166828155518,-192.503143310547,0.230868622660637,0.428356558084488,-26.1811237335205,7.57921409606934,0.860599756240845,-0.404106706380844,272.312133789062,-0.0549599714577198,66.4057006835938,0.571643471717834,21.4146633148193,97.205078125,68.2571640014648,-91.702163696289,0.539281904697418,-12.4718265533447,129.720550537109,47.5957870483398,0.0449541173875332,409.96142578125,122.376892089844,0.0,33.1967239379883,10.2012414932251,12.4452772140503,0.381714940071106
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0937839299440384,78.7721862792969,4.94607639312744,-67.8435287475586,0.144185394048691,0.221239015460014,-12.5314245223999,2.85794997215271,0.906216084957123,-0.190544858574867,277.277984619141,-0.0351956710219383,33.3917846679688,0.778760969638824,16.337438583374,28.0468502044678,198.505798339844,-24.1556987762451,0.670717597007751,-4.46181583404541,98.7248764038086,28.8688640594482,0.0458852164447308,322.658386230469,85.0280227661133,1.0,23.316722869873,5.81694793701172,13.2812767028809,0.402958989143372
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.307532876729965,73.3408737182617,19.1566905975342,-48.3371658325195,0.316717892885208,0.220728397369385,-16.6009197235107,13.7054424285889,0.692467153072357,-0.145476654171944,258.926635742188,-0.0499625168740749,102.183181762695,0.779271602630615,19.080810546875,24.3687896728516,185.585754394531,-16.0608692169189,0.513598740100861,-5.51594638824463,86.0329055786133,35.6817321777344,0.0574260540306568,230.084320068359,56.7021713256836,3.0,15.3763437271118,6.33993339538574,11.6836557388306,0.428994536399841
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0873251557350159,50.9162254333496,22.9279670715332,-22.1698627471924,0.129341155290604,0.169517010450363,-10.6596851348877,3.45930123329163,0.912674844264984,-0.0738108232617378,249.444351196289,-0.0354896299540997,26.2290344238281,0.830483019351959,10.8523740768433,15.2932271957397,198.528121948242,-6.6589527130127,0.361607581377029,-3.20174932479858,74.9232482910156,21.5120601654053,0.0361311547458172,274.131561279297,32.6229629516602,1.0,13.1763439178467,3.25962543487549,10.6616563796997,0.874144494533539
-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%2C1H3,0.140371590852737,370.957092285156,5.07439708709717,-581.085144042969,0.149024114012718,0.432615339756012,-33.7185821533203,0.309316098690033,0.859628438949585,-0.677669584751129,486.518524169922,-0.0393230766057968,120.365211486816,0.567384660243988,36.171802520752,318.086669921875,115.561424255371,-498.266357421875,0.888778805732727,-28.9128608703613,417.177764892578,69.890380859375,0.0421840623021126,737.110412597656,653.487487792969,4.0,50.5798606872559,31.0164394378662,26.4201393127441,0.177294686436653
-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%29,0.150126934051514,566.083618164062,3.0769681930542,-1402.32849121094,0.120577126741409,0.585695624351501,-72.2923278808594,0.0727304071187973,0.849873065948486,-1.45091223716736,400.431427001953,-0.0747969001531601,145.099945068359,0.414304405450821,32.935131072998,547.128295898438,-165.652160644531,-1355.37158203125,1.0263340473175,-69.8716201782227,387.022979736328,105.227462768555,0.0340761728584766,821.415100097656,958.751281738281,9.0,55.9626884460449,31.8323001861572,32.0613136291504,0.11506275087595
-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%29,0.137028813362122,88.3106307983398,2.92479920387268,-137.756439208984,0.139759227633476,0.168062880635262,-21.8532981872559,0.474685847759247,0.862971186637878,-0.26216259598732,437.151184082031,-0.0415887460112572,72.0034027099609,0.8319371342659,22.6862411499023,46.4038619995117,348.840545654297,-72.3857421875,1.29774510860443,-11.4830732345581,229.706253051758,44.5395393371582,0.0431739129126072,453.458404541016,358.320556640625,7.0,27.2971019744873,11.9207534790039,18.9028987884521,0.186314940452576
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.165316954255104,123.284713745117,9.91032886505127,-132.684280395508,0.196094557642937,0.304672807455063,-21.587589263916,4.19919681549072,0.834683060646057,-0.327901899814606,281.361572265625,-0.0533492863178253,66.894889831543,0.69532722234726,19.5068893432617,49.8866996765137,158.076858520508,-53.6901969909668,0.748340904712677,-8.73533725738525,113.851905822754,41.0944786071777,0.0482072606682777,337.751373291016,122.532295227051,1.0,27.2055168151855,7.89338970184326,15.0344839096069,0.356545984745026
-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%29,0.12869881093502,128.286590576172,8.95703029632568,-177.710113525391,0.16689071059227,0.249493107199669,-20.005859375,0.251927405595779,0.871301174163818,-0.345612525939941,385.902313232422,-0.0389076061546803,66.1754989624023,0.75050687789917,21.0004634857178,65.9635391235352,257.61572265625,-91.3765716552734,1.03964626789093,-10.2867908477783,198.426681518555,41.0063209533691,0.0408419221639633,448.013397216797,274.872314453125,4.0,37.8910675048828,10.7982044219971,22.3889331817627,0.198432177305222
-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%2C1-2H3,0.122638054192066,120.260162353516,1.94283998012543,-259.410247802734,0.07382932305336,0.181138262152672,-29.6980686187744,0.359884053468704,0.877361953258514,-0.390728920698166,543.653442382812,-0.0447318255901337,81.4210739135742,0.818861722946167,25.1130104064941,79.8423538208008,423.393310546875,-172.225997924805,1.76634657382965,-19.7169513702393,360.938934326172,54.8110771179199,0.0378257185220718,582.492553710938,778.572570800781,3.0,57.4537887573242,16.6728687286377,42.3762092590332,0.175373822450638
-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%2C1-4H3,0.122906677424908,114.712501525879,0.599798440933228,-224.986953735352,0.13330814242363,0.172454908490181,-21.9763584136963,0.700124323368073,0.877093315124512,-0.338237792253494,550.461364746094,-0.0330385193228722,81.7543106079102,0.82754510641098,18.8753852844238,76.3037567138672,435.748901367188,-149.65544128418,1.62307369709015,-14.6181001663208,366.152557373047,40.8517456054688,0.0283766184002161,583.419555664062,718.139221191406,4.0,69.9333038330078,12.5554132461548,51.6626930236816,0.160772353410721
-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%2C1-2H3,0.0598323307931423,413.419830322266,8.18635940551758,-443.679473876953,0.115643985569477,0.52197539806366,-27.8185482025146,1.89824509620667,0.940167665481567,-0.560180604457855,378.609527587891,-0.0351231284439564,47.3889617919922,0.478024631738663,23.3190212249756,327.440612792969,-34.8102874755859,-351.407165527344,0.513012945652008,-22.0331058502197,299.869873046875,51.1375694274902,0.0294421166181564,744.640380859375,321.818389892578,2.0,37.5086898803711,18.4693489074707,16.1713123321533,0.281612873077393
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.163257017731667,99.6448287963867,4.36751317977905,-70.4660263061523,0.403482526540756,0.273187577724457,-17.9702816009521,3.40064716339111,0.836742997169495,-0.193190559744835,265.103942871094,-0.0492675602436066,59.5478019714355,0.726812422275543,12.9804983139038,36.345329284668,165.459121704102,-25.7023963928223,0.513981342315674,-6.55463838577271,96.6963424682617,30.9507808685303,0.0355875007808208,305.200988769531,68.3809356689453,2.0,15.7383441925049,4.73462104797363,11.6196556091309,0.441959112882614
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,198.113418579102,23.0271263122559,-79.6290283203125,0.180951297283173,0.569053709506989,-20.4382591247559,0.887745141983032,1.0,-0.228723496198654,150.031967163086,-0.0587061084806919,0.0,0.430946290493011,9.99117755889893,68.9722671508789,-48.0814552307129,-27.7224788665771,0.173213079571724,-7.11548566818237,52.2329330444336,30.4294376373291,0.028698293492198,348.145385742188,20.994327545166,0.0,17.5871715545654,3.47838234901428,5.21282815933228,0.324440598487854
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.094811052083969,36.2268486022949,8.21860980987549,-25.0122661590576,0.203650787472725,0.12122531235218,-8.07878971099854,3.53205537796021,0.905188977718353,-0.0836981311440468,262.612152099609,-0.0270339194685221,28.3332386016846,0.878774702548981,15.0011291503906,10.8259954452515,226.385299682617,-7.47464036941528,0.606736302375793,-2.41425728797913,78.4787521362305,23.0799179077148,0.0501980297267437,270.505767822266,54.1844329833984,2.0,17.2415161132812,4.48292207717896,11.7984838485718,0.392471015453339
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,,,,,,,,,,,,,,,,,,,,,1.0,14.4047584533691,,8.47524166107178,
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.325509399175644,68.4383544921875,5.132493019104,-101.24828338623,0.141803056001663,0.198518514633179,-26.5587596893311,1.42732322216034,0.674490571022034,-0.293689966201782,276.307098388672,-0.0770387575030327,112.217887878418,0.801481485366821,21.2008094787598,23.5938110351562,207.868743896484,-34.9048843383789,1.18571853637695,-9.1560115814209,95.255615234375,47.7595710754395,0.0614969953894615,232.527572631836,140.921966552734,4.0,24.0678958892822,7.30888271331787,18.3781051635742,0.266599297523499
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0307462345808744,157.238433837891,6.24358510971069,-113.08194732666,0.100713536143303,0.406117469072342,-29.3407001495361,0.13302680850029,0.969253778457642,-0.292069554328918,229.936309814453,-0.0757815465331078,11.9041652679443,0.593882501125336,13.5099067687988,60.8787498474121,72.6978759765625,-43.7824745178223,0.427105456590652,-11.359977722168,89.0255279541016,42.8506088256836,0.0348935648798943,375.270568847656,64.0249328613281,1.0,17.5363445281982,5.23069477081299,11.5016555786133,0.524487435817719
-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%2C1H3,0.252856999635696,183.902557373047,4.59484910964966,-387.297180175781,0.103427432477474,0.323717057704926,-39.9509620666504,2.17591333389282,0.747142970561981,-0.681745290756226,384.194030761719,-0.0703242421150208,143.647201538086,0.676282942295074,29.2526836395264,104.474418640137,200.291473388672,-220.022201538086,1.42424595355988,-22.6960048675537,218.259323120117,69.2036437988281,0.0514924451708794,424.449401855469,459.652221679688,2.0,44.4935150146484,16.6183490753174,21.7404842376709,0.170732736587524
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,217.297058105469,18.003927230835,-111.391242980957,0.246834740042686,0.569568932056427,-22.8154106140137,1.44384729862213,1.0,-0.291973561048508,164.21435546875,-0.0598026961088181,0.0,0.430431038141251,10.9854068756104,82.9013061523438,-53.082706451416,-42.4970321655273,0.220648407936096,-8.7043399810791,62.6496505737305,33.8008193969727,0.028794439509511,381.511413574219,32.1155853271484,0.0,18.1111717224121,4.19105815887451,6.048828125,0.254386872053146
-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%29,0.0326427482068539,400.61767578125,0.0682617425918579,-831.750366210938,0.21916376054287,0.636970698833466,-69.7902603149414,0.386347621679306,0.967357277870178,-1.32245934009552,228.324401855469,-0.11096452921629,20.5303974151611,0.363029301166534,14.247579574585,251.96533203125,-172.293273925781,-523.122802734375,0.753710508346558,-43.8940353393555,143.602828979492,84.037841796875,0.0226532462984324,608.411682128906,298.143859863281,4.0,45.759895324707,8.96090316772461,33.1041069030762,0.133162572979927
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.116185694932938,117.521354675293,6.80574464797974,-107.645263671875,0.135505944490433,0.326712608337402,-16.5734272003174,4.05284881591797,0.883814334869385,-0.299256801605225,242.187301635742,-0.0460745841264725,41.7929992675781,0.673287391662598,19.2727336883545,42.2734489440918,124.665954589844,-38.7209358215332,0.616706669330597,-5.96160554885864,87.1168746948242,35.8461608886719,0.0535787306725979,317.915649414062,79.7958755493164,2.0,26.4679298400879,6.93256902694702,9.61207008361816,0.329637408256531
-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%29,0.138301700353622,163.485153198242,11.1154546737671,-147.717224121094,0.213520795106888,0.358318448066711,-22.879487991333,4.37814140319824,0.8616983294487,-0.323759078979492,292.771453857422,-0.0501460917294025,63.1010627746582,0.641681551933289,20.2236442565918,74.5911865234375,129.28630065918,-67.3969573974609,0.579792201519012,-10.4389181137085,133.578918457031,43.1031303405762,0.0443251505494118,393.155548095703,120.695404052734,2.0,29.023136138916,9.22717189788818,12.1168632507324,0.31835675239563
-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%29,0.465877950191498,213.681289672852,3.49070000648499,-473.576507568359,0.118181943893433,0.436114579439163,-58.9348793029785,0.732182562351227,0.534122049808502,-0.96654987335205,276.284637451172,-0.120283626019955,228.26432800293,0.563885450363159,23.6478824615479,104.696548461914,62.6033668518066,-232.036361694336,1.24972522258759,-28.8760833740234,135.370071411133,82.582763671875,0.0482643395662308,261.701599121094,300.017303466797,8.0,37.6366882324219,11.5866565704346,26.0073127746582,0.156540989875793
-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%29,0.195772081613541,104.02555847168,6.59210014343262,-139.421569824219,0.163485750555992,0.230330571532249,-21.9537525177002,3.47920727729797,0.804227888584137,-0.308703482151031,347.6103515625,-0.0486094057559967,88.4177017211914,0.769669413566589,21.4321517944336,46.9816780090332,243.58479309082,-62.9677886962891,1.03155922889709,-9.9151029586792,156.993316650391,43.3859062194824,0.0474544912576675,363.218200683594,210.41227722168,3.0,30.7391014099121,9.67952919006348,17.8808975219727,0.259790599346161
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.272916167974472,108.563278198242,10.4308443069458,-114.643341064453,0.206305131316185,0.324754774570465,-24.1403923034668,4.34026145935059,0.727083802223206,-0.342942595481873,225.72981262207,-0.0722132548689842,91.2339935302734,0.675245225429535,23.9942665100098,36.2919540405273,117.166534423828,-38.3244781494141,0.713062167167664,-8.06996631622314,75.4599151611328,48.1346588134766,0.0717761367559433,243.059097290039,79.68603515625,2.0,18.8963432312012,8.02111721038818,7.42565584182739,0.339764535427094
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.350113123655319,112.271202087402,12.1323194503784,-117.55436706543,0.207999840378761,0.31705766916275,-29.2572708129883,8.03401374816895,0.649886846542358,-0.331977516412735,241.832214355469,-0.0826235190033913,123.976257324219,0.68294233083725,24.8332290649414,39.755615234375,129.561004638672,-41.6264038085938,0.715079665184021,-10.3600997924805,85.6336135864258,54.0904998779297,0.0701298788189888,230.127166748047,89.6632843017578,0.0,18.7267570495605,8.79353141784668,10.3912420272827,0.344112575054169
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0869213044643402,311.794464111328,8.38428783416748,-306.096374511719,0.162219822406769,0.529865503311157,-32.0300559997559,0.64280092716217,0.913078725337982,-0.520182073116302,276.646331787109,-0.0544320791959763,51.1480407714844,0.470134526491165,17.9079284667969,183.472579956055,-35.1481399536133,-180.119583129883,0.461542725563049,-18.8477916717529,162.789978027344,49.9379844665527,0.0304328482598066,537.292724609375,159.814956665039,0.0,25.8719291687012,10.5377559661865,14.7640695571899,0.321401596069336
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0803526490926743,159.726043701172,4.09258890151978,-154.681594848633,0.132277294993401,0.409269422292709,-22.5798835754395,0.8985475897789,0.919647336006165,-0.396343916654587,230.54508972168,-0.0578569173812866,31.3593196868896,0.590730547904968,16.5337829589844,62.3364677429199,70.8190383911133,-60.3677597045898,0.572074174880981,-8.81227684020996,89.97509765625,39.1136665344238,0.0423648618161678,358.911804199219,87.1335067749023,1.0,22.2603435516357,6.45265865325928,11.2576560974121,0.358369529247284
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0577658712863922,147.272918701172,9.4139461517334,-103.254737854004,0.177004963159561,0.38981169462204,-12.952600479126,5.29404306411743,0.942234098911285,-0.2733014523983,230.532363891602,-0.0342837981879711,21.8242511749268,0.61018830537796,17.5837860107422,55.6404876708984,83.2594375610352,-39.0101852416992,0.42781001329422,-4.89356088638306,87.0963439941406,30.5363864898682,0.0465419292449951,355.981018066406,61.0642471313477,1.0,24.7011375427246,6.64324712753296,9.17886257171631,0.431352555751801
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.099497728049755,103.085418701172,17.076904296875,-70.3043365478516,0.156108051538467,0.323588132858276,-15.8165340423584,0.324019610881805,0.900502264499664,-0.220687374472618,215.484420776367,-0.0496485605835915,31.6969757080078,0.676411867141724,13.6520900726318,32.8399047851562,112.39900970459,-22.396842956543,0.461313456296921,-5.03867053985596,68.6468353271484,29.4686241149902,0.0428543090820312,286.872863769531,46.8172035217285,1.0,20.216344833374,4.34914398193359,10.6616563796997,0.538754999637604
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.182715907692909,127.100326538086,42.8963813781738,-36.3475189208984,0.329684108495712,0.407641172409058,-17.2216892242432,9.8094720840454,0.817284107208252,-0.116575188934803,184.694290161133,-0.0552340820431709,56.9698371887207,0.592358827590942,12.9007005691528,39.6291999816895,57.5939674377441,-11.3329610824585,0.169399827718735,-5.36963033676147,57.5866889953613,30.1223907470703,0.0413756333291531,254.824783325195,16.468355178833,0.0,6.07737922668457,4.02236890792847,4.48262119293213,0.752966582775116
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0137240430340171,294.762878417969,2.22316074371338,-275.790191650391,0.232796147465706,0.41434645652771,-15.1809663772583,0.926986992359161,0.986275970935822,-0.387676686048508,416.629425048828,-0.0213397964835167,9.7631778717041,0.58565354347229,12.1791343688965,209.692031860352,121.866546630859,-196.195022583008,0.547957479953766,-10.7996215820312,296.386932373047,27.3600997924805,0.0171201378107071,701.629089355469,277.309753417969,0.0,43.2050323486328,8.66414165496826,26.236967086792,0.3845494389534
-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,0.110302470624447,254.665466308594,7.21001386642456,-350.279968261719,0.126797273755074,0.386199533939362,-31.5911903381348,2.5759916305542,0.889697551727295,-0.531198680400848,404.748748779297,-0.0479079596698284,72.7350234985352,0.613800466060638,28.2334308624268,167.930038452148,150.083282470703,-230.979583740234,0.844252645969391,-20.8316802978516,266.897094726562,59.8246231079102,0.0428159274160862,586.67919921875,367.103942871094,2.0,53.1791038513184,18.6175270080566,17.2208976745605,0.212748482823372
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.115603499114513,32.4319763183594,8.51650524139404,-24.4012184143066,0.278763711452484,0.087069071829319,-7.43446350097656,7.48652458190918,0.884396493434906,-0.0655091553926468,340.053649902344,-0.0199590604752302,43.0606422424316,0.912930905818939,14.8196868896484,12.0804452896118,307.621673583984,-9.08910274505615,0.68687230348587,-2.76923060417175,126.665092468262,22.254150390625,0.0397859290242195,329.424987792969,95.3004684448242,1.0,26.8842735290527,5.52012014389038,19.6777267456055,0.525565028190613
-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%29,0.156905353069305,187.330352783203,3.74909734725952,-239.240005493164,0.153319329023361,0.390293926000595,-27.6597461700439,1.06559264659882,0.843094646930695,-0.498445242643356,292.642150878906,-0.0576277747750282,75.3102493286133,0.609706044197083,18.3830242156982,89.9134140014648,105.311790466309,-114.828620910645,0.778656959533691,-13.2759170532227,140.460174560547,46.0427703857422,0.0383001603186131,404.662231445312,179.38200378418,3.0,36.4387245178223,8.82334518432617,13.2812767028809,0.236165687441826
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.495377331972122,142.74235534668,7.76450824737549,-151.104522705078,0.208636328577995,0.503442764282227,-37.0430908203125,1.65345537662506,0.5046226978302,-0.532935559749603,140.790084838867,-0.130648508667946,140.455535888672,0.496557235717773,23.621524810791,40.4720916748047,-1.95227897167206,-42.8430366516113,0.52564662694931,-10.5029182434082,39.9185562133789,60.6646156311035,0.0833115428686142,143.076904296875,42.2570724487305,4.0,9.19596481323242,6.69746828079224,4.14603519439697,0.316656291484833
-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%2C5-8H2,0.186303362250328,151.560668945312,9.08043003082275,-234.437484741211,0.0680282711982727,0.291955649852753,-36.9027061462402,0.128363832831383,0.81369662284851,-0.451603591442108,367.561584472656,-0.0710867270827293,96.714225769043,0.708044350147247,24.0554141998291,78.6785202026367,216.000915527344,-121.701713562012,1.09521901607513,-19.1570167541504,190.80940246582,60.9581184387207,0.0463386289775372,422.408050537109,295.148315429688,2.0,33.6631011962891,12.4877014160156,22.9688987731934,0.239195823669434
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.194534838199615,209.633483886719,11.7994890213013,-227.79817199707,0.262807488441467,0.5701904296875,-37.7556037902832,0.369884043931961,0.805465161800385,-0.619597315788269,158.021713256836,-0.102692969143391,71.5217437744141,0.4298095703125,17.7708950042725,77.0728378295898,-51.6117630004883,-83.7511825561523,0.467052459716797,-13.8810434341431,58.0975074768066,55.526496887207,0.0483357645571232,296.133453369141,63.1316413879395,4.0,22.059965133667,6.53356218338013,13.262035369873,0.3162781894207
-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%29,0.278888165950775,258.653015136719,2.41375732421875,-373.823333740234,0.165305271744728,0.4390988945961,-39.9643058776855,0.265892773866653,0.721111834049225,-0.634616315364838,330.401092529297,-0.06784488260746,164.280227661133,0.5609011054039,20.9045543670654,152.360626220703,71.7480926513672,-220.202178955078,0.810653328895569,-23.5411396026611,194.624130249023,60.8688621520996,0.0354883447289467,424.773895263672,281.284362792969,5.0,39.8963088989258,12.3139133453369,26.5036907196045,0.155511260032654
-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,0.0,414.838500976562,8.90415668487549,-434.874938964844,0.265073329210281,0.603282511234283,-41.678035736084,0.0,1.0,-0.632420659065247,272.797058105469,-0.0606106445193291,0.0,0.396717488765717,18.0872001647949,285.257720947266,-142.041442871094,-299.035491943359,0.415878683328629,-28.6592998504639,187.5849609375,59.7652359008789,0.02630346827209,687.635559082031,196.64518737793,0.0,41.5411376953125,12.4374027252197,11.9388628005981,0.124397866427898
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,176.825103759766,28.8183193206787,-48.8815460205078,0.589040040969849,0.614547491073608,-18.0858840942383,23.1741695404053,1.0,-0.169885560870171,110.907089233398,-0.0628566592931747,0.0,0.385452479124069,10.4713592529297,50.8782730102539,-65.9180068969727,-14.064793586731,0.10655452311039,-5.20389080047607,31.9115390777588,28.557243347168,0.0363927260041237,287.732177734375,8.82162857055664,0.0,9.21358585357666,3.01294708251953,3.0264139175415,0.398324877023697
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.103002451360226,153.340713500977,17.1208877563477,-94.3749694824219,0.201653018593788,0.452931135892868,-21.5318603515625,3.12268447875977,0.896997570991516,-0.278760671615601,185.211227416992,-0.0635998770594597,34.8716773986816,0.54706883430481,11.2536144256592,51.9137954711914,31.8705081939697,-31.9508266448975,0.336698621511459,-7.28965282440186,62.7036170959473,32.7854766845703,0.0332404375076294,303.680267333984,38.5915222167969,1.0,20.9343433380127,3.80993294715881,8.50565624237061,0.490968286991119
-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%2C1-2H3,0.208236590027809,169.808792114258,9.74845409393311,-229.917205810547,0.160849094390869,0.306002497673035,-29.6487007141113,3.48714518547058,0.791763424873352,-0.414320349693298,385.117370605469,-0.053428191691637,115.555931091309,0.693997502326965,24.8453140258789,94.2313385009766,215.30859375,-127.587066650391,0.939656734466553,-16.4528388977051,213.711700439453,54.4940147399902,0.0447722896933556,439.370208740234,289.360748291016,0.0,46.6198616027832,13.787314414978,21.8641395568848,0.266177982091904
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.108127221465111,109.015754699707,8.00882911682129,-97.4424133300781,0.15732116997242,0.277547866106033,-15.2586622238159,4.76796531677246,0.891872763633728,-0.248082801699638,283.766052246094,-0.0388476811349392,42.4704055786133,0.722452163696289,23.4624423980713,42.8194046020508,174.750305175781,-38.273609161377,0.645755112171173,-5.99332475662231,111.458145141602,38.7211036682129,0.0597340352833271,350.311401367188,99.6255187988281,2.0,24.28151512146,9.21562004089355,11.7984838485718,0.303148508071899
-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%29,0.357656180858612,133.296096801758,11.7619934082031,-126.78630065918,0.230767548084259,0.382936358451843,-29.867208480835,4.88553380966187,0.642343819141388,-0.364234834909439,214.793334960938,-0.0858032554388046,124.496337890625,0.617063641548157,13.9680395126343,46.3989639282227,81.4972381591797,-44.1329727172852,0.586928069591522,-10.3964595794678,74.7672958374023,43.8352470397949,0.040127731859684,223.593109130859,71.1158752441406,2.0,22.4163436889648,4.86212682723999,10.7256555557251,0.361336678266525
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,,,,,,,,,,,,,,,,,,4.0,7.44158601760864,,8.66241359710693,
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.153896480798721,121.807395935059,15.3343801498413,-99.4597473144531,0.255643248558044,0.255324244499207,-19.7492828369141,3.93942141532898,0.846103489398956,-0.208480656147003,355.262023925781,-0.0413970835506916,73.419303894043,0.744675755500793,15.9221076965332,58.1105842590332,233.454635620117,-47.4492034912109,0.608052253723145,-9.42177963256836,169.484649658203,35.6713905334473,0.0333748236298561,403.650115966797,138.389801025391,3.0,24.6571025848389,7.59595060348511,18.24289894104,0.346268653869629
-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%29,0.187310442328453,372.566772460938,3.38815569877625,-1253.52661132812,0.0652237832546234,0.412704318761826,-54.7560386657715,0.396793037652969,0.812689542770386,-1.38857209682465,530.178283691406,-0.0606550425291061,169.093566894531,0.587295711040497,28.0046424865723,336.332824707031,157.611511230469,-1131.61486816406,1.97599685192108,-49.4307441711426,478.615814208984,82.7606811523438,0.0310216508805752,733.651489257812,1610.3359375,10.0,70.3461303710938,25.2810535430908,46.4598655700684,0.103633172810078
-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,0.0,352.951843261719,8.28996753692627,-350.968078613281,0.171152427792549,0.634269952774048,-39.1669006347656,0.0,1.0,-0.630704998970032,203.517608642578,-0.0703846365213394,0.0,0.365730047225952,13.1680955886841,196.406921386719,-149.434234619141,-195.303024291992,0.363674461841583,-21.7951831817627,113.251335144043,52.3349952697754,0.0236636456102133,556.469482421875,112.614807128906,0.0,40.0279312133789,7.32764339447021,12.6120700836182,0.145009070634842
-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,0.0977958664298058,433.376708984375,4.49629878997803,-583.245239257812,0.225426197052002,0.66581517457962,-49.5591201782227,5.72110557556152,0.902204155921936,-0.896064519882202,217.519714355469,-0.0761397927999496,63.6549835205078,0.33418482542038,23.5567646026611,282.083374023438,-215.856994628906,-379.632232666016,0.449751228094101,-32.2578544616699,141.582809448242,73.1158828735352,0.0361912623047829,587.241455078125,190.544372558594,1.0,42.3431358337402,15.3330144882202,11.9388628005981,0.277961194515228
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0874793380498886,167.763046264648,10.1881771087646,-140.67431640625,0.231578692793846,0.473658055067062,-24.5732421875,0.218485131859779,0.91252064704895,-0.397176384925842,186.422958374023,-0.0693794786930084,30.9839572906494,0.52634197473526,13.1398954391479,59.4193267822266,18.6599063873291,-49.8248748779297,0.441353410482407,-8.70349884033203,66.0284042358398,37.7131385803223,0.0370988547801971,323.202056884766,55.3667831420898,3.0,14.7599649429321,4.65396738052368,7.68003511428833,0.328821033239365
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.108909450471401,166.301483154297,3.07959389686584,-225.890289306641,0.242115512490273,0.343510001897812,-32.3889541625977,2.32965803146362,0.89109057188034,-0.46659579873085,317.822631835938,-0.0669021755456924,52.7256927490234,0.656489968299866,17.9341926574707,80.5105590820312,151.52116394043,-109.358932495117,0.891722083091736,-15.6802749633789,153.865600585938,50.3231468200684,0.0370446182787418,431.3984375,208.998413085938,4.0,34.115894317627,8.68237590789795,30.232105255127,0.222961068153381
-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%2C1H3,0.0684965327382088,237.306716918945,12.0345478057861,-221.655563354492,0.132862970232964,0.421294867992401,-21.6188850402832,3.15082335472107,0.931503474712372,-0.393509089946747,325.97265625,-0.0383803956210613,38.5826835632324,0.578705132007599,18.5442581176758,133.669982910156,88.6659545898438,-124.85400390625,0.540537655353546,-12.177472114563,183.613677978516,40.163143157959,0.0329219549894333,524.696716308594,171.503753662109,2.0,36.1751022338867,10.4455986022949,16.6248989105225,0.323779463768005
-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%29,0.295528680086136,233.356796264648,0.688391208648682,-450.458831787109,0.232512667775154,0.50263911485672,-35.452392578125,0.555045068264008,0.704471290111542,-0.970266222953796,230.906311035156,-0.0763627141714096,137.203063964844,0.49736088514328,20.1121196746826,108.33895111084,-2.45048308372498,-209.131423950195,0.960077464580536,-16.4592380523682,107.201286315918,55.564510345459,0.0433205179870129,327.06005859375,206.935317993164,6.0,29.6367225646973,9.33731555938721,26.275276184082,0.162312388420105
-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%29,0.289982557296753,446.333953857422,3.86325788497925,-1185.28283691406,0.11162219196558,0.418207138776779,-77.0737838745117,2.62575483322144,0.710017442703247,-1.11058938503265,620.921752929688,-0.0722167938947678,309.485534667969,0.581792831420898,58.8254508972168,476.352478027344,174.587783813477,-1264.99987792969,1.54500699043274,-82.257438659668,662.682312011719,135.899230957031,0.0551184229552746,757.770202636719,1759.81665039062,6.0,55.2942733764648,62.7817993164062,25.2497253417969,0.135113060474396
-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%2C1-4H3,0.0939426645636559,215.561340332031,2.27054882049561,-360.495178222656,0.182491928339005,0.312736630439758,-31.2904472351074,5.00848245620728,0.906057357788086,-0.523006856441498,473.713012695312,-0.0453962162137032,64.7522659301758,0.687263369560242,26.3633899688721,148.580902099609,258.151672363281,-248.480072021484,1.14934861660004,-21.5677032470703,326.518218994141,57.6538352966309,0.038248036056757,624.522094726562,546.054504394531,3.0,50.0242385864258,18.1716079711914,35.6897621154785,0.204955026507378
-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%29,0.126839399337769,198.027893066406,0.906701743602753,-373.614776611328,0.0990271121263504,0.357128947973251,-32.5773239135742,0.149484917521477,0.873160600662231,-0.673787176609039,356.471801757812,-0.0587508417665958,70.332405090332,0.642871081829071,27.8872756958008,109.80640411377,158.443923950195,-207.169281005859,1.21289050579071,-18.064115524292,197.663513183594,60.464599609375,0.050292681902647,484.167297363281,372.927307128906,6.0,32.0447578430176,15.4634857177734,18.6752414703369,0.14729805290699
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,156.677185058594,4.93143606185913,-75.0106353759766,0.130218967795372,0.439180463552475,-10.1572141647339,1.80908608436584,1.0,-0.210261672735214,200.071807861328,-0.0284716002643108,0.0,0.560819566249847,11.8808212280273,55.8944244384766,43.3946228027344,-26.7599697113037,0.268497496843338,-3.62357592582703,71.3754119873047,22.0380363464355,0.0333030298352242,356.748992919922,34.1716346740723,0.0,19.4143447875977,4.23847103118896,8.74565601348877,0.20497927069664
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,107.820983886719,26.3144702911377,-28.6092376708984,0.333176523447037,0.442501395940781,-14.3046188354492,3.37390065193176,1.0,-0.117413401603699,135.841491699219,-0.0587067008018494,0.0,0.557498574256897,6.40444898605347,26.2719268798828,28.0205020904541,-6.97099781036377,0.147926777601242,-3.48549890518188,33.0994720458984,20.7090682983398,0.0262841023504734,243.662460327148,8.78261947631836,0.0,6.46437883377075,1.56052386760712,4.53562116622925,0.5
-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,
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.126065447926521,41.8991928100586,8.76993560791016,-24.4036388397217,0.241393774747849,0.15447148680687,-9.49527263641357,5.82073593139648,0.87393456697464,-0.0899699106812477,229.343032836914,-0.0350066162645817,34.1942710876465,0.845528483390808,14.6518859863281,11.3648300170898,187.44384765625,-6.61929750442505,0.492467075586319,-2.57551908493042,62.2075157165527,24.147159576416,0.0540177188813686,237.047958374023,36.2319602966309,2.0,11.0543441772461,3.97421026229858,7.42565584182739,0.465259522199631
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.120692603290081,143.266174316406,7.74248600006104,-119.316429138184,0.149083182215691,0.417262226343155,-22.0592708587646,3.33430361747742,0.879307389259338,-0.347508668899536,200.081878662109,-0.0642475485801697,41.4395713806152,0.582737743854523,18.8290481567383,49.1901664733887,56.8157043457031,-40.9670639038086,0.485321700572968,-7.57400798797607,68.6977310180664,40.8883171081543,0.0548395365476608,301.908508300781,57.2135543823242,2.0,19.607551574707,6.46491718292236,6.75244903564453,0.363095372915268
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.0539218038320541,244.806411743164,3.0077657699585,-365.080169677734,0.0990718379616737,0.462129384279251,-40.9109497070312,0.149552434682846,0.946078181266785,-0.689174234867096,284.929229736328,-0.0772289931774139,28.5643005371094,0.537870585918427,23.9015312194824,129.682678222656,40.1228256225586,-193.395965576172,0.802127242088318,-21.6719875335693,150.937164306641,64.8124771118164,0.0451197363436222,501.171325683594,225.092819213867,3.0,26.8407230377197,12.6614933013916,19.0332775115967,0.238945618271828
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.301945507526398,131.907562255859,10.6758546829224,-147.612716674805,0.197282612323761,0.369575649499893,-25.729907989502,4.64361047744751,0.698054492473602,-0.413577973842621,225.008712768555,-0.0720894783735275,107.769264221191,0.630424380302429,18.8997039794922,47.0799560546875,93.1011581420898,-52.6853828430176,0.705483794212341,-9.18342304229736,80.3092727661133,44.6296119689941,0.052952766418457,249.147018432617,89.8710403442383,3.0,23.7499294281006,6.74561262130737,11.5920696258545,0.300135612487793
-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%2C1H3,0.152913555502892,280.828430175781,11.9314985275269,-357.474212646484,0.097555711865425,0.460498720407486,-45.0007438659668,3.16166353225708,0.847086429595947,-0.586181461811066,329.006988525391,-0.0737916231155396,93.2520980834961,0.539501309394836,24.0408725738525,171.25910949707,48.1785736083984,-218.000442504883,0.686746060848236,-27.4430465698242,200.640106201172,69.041618347168,0.0394219011068344,516.583312988281,255.400329589844,3.0,35.6503105163574,14.6609745025635,16.787691116333,0.272582799196243
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0752305239439011,167.130264282227,13.0196857452393,-104.007553100586,0.240013495087624,0.523719727993011,-28.4847793579102,0.996349334716797,0.924769461154938,-0.325918287038803,151.991302490234,-0.089259959757328,24.007682800293,0.476280242204666,16.0421562194824,53.3348731994629,-15.1389665603638,-33.1910514831543,0.296396017074585,-9.09010696411133,48.5037002563477,44.5269355773926,0.0502697341144085,295.113891601562,30.1845455169678,1.0,11.3491716384888,5.11939811706543,7.12882804870605,0.542313277721405
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.27831095457077,123.081687927246,8.54420375823975,-130.298477172852,0.230724766850471,0.352358788251877,-26.8371887207031,1.94460344314575,0.72168904542923,-0.373019069433212,226.226150512695,-0.076829619705677,97.2162017822266,0.647641241550446,22.8656826019287,42.9933967590332,103.144470214844,-45.5142784118652,0.685615122318268,-9.37444019317627,79.0225677490234,49.7028732299805,0.0654599741101265,252.091644287109,83.6559906005859,4.0,19.3295516967773,7.9871621131897,8.61044883728027,0.258414387702942
-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%2C1-3H3,0.0234791208058596,175.837905883789,2.24363327026367,-284.185668945312,0.0467898212373257,0.2372767329216,-13.1824741363525,0.273694694042206,0.976520895957947,-0.383481860160828,565.228881835938,-0.0177885107696056,17.3995971679688,0.7627232670784,28.33713722229,130.307632446289,389.390960693359,-210.600555419922,1.2326979637146,-9.76909351348877,418.872344970703,41.5196113586426,0.0382383055984974,723.667175292969,676.973022460938,1.0,66.9990005493164,20.9997100830078,35.5990028381348,0.212925404310226
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,304.742858886719,8.48928165435791,-201.849624633789,0.5,1.0,-33.6416053771973,0.0,1.0,-0.662360489368439,0.0,-0.110393412411213,0.0,0.0,0.0,92.8682174682617,-304.742858886719,-61.5122337341309,0.0,-10.2520389556885,0.0,33.6416053771973,0.0,304.742858886719,0.0,0.0,16.6000003814697,0.0,2.51999998092651,0.16666667163372
-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%29,0.0571563951671124,206.985717773438,0.441576570272446,-282.760070800781,0.104883171617985,0.459592163562775,-25.4486389160156,2.37359595298767,0.942843616008759,-0.627841949462891,243.382522583008,-0.0565062910318375,25.7414245605469,0.540407836437225,21.7098236083984,93.2197875976562,36.3968086242676,-127.346153259277,0.738242983818054,-11.4612588882446,109.611755371094,47.1584625244141,0.0482046045362949,424.626800537109,149.738967895508,3.0,30.0783443450928,9.77741527557373,12.2816562652588,0.20823435485363
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.197374954819679,182.731353759766,4.4704065322876,-273.232666015625,0.0829052925109863,0.370969712734222,-32.6455268859863,1.29299449920654,0.802625060081482,-0.554699778556824,309.846221923828,-0.0662748888134956,97.2224731445312,0.629030287265778,29.8970985412598,90.0093688964844,127.114860534668,-134.588287353516,0.940569996833801,-16.0804538726807,152.623306274414,62.5426216125488,0.0606952048838139,395.355102539062,228.213012695312,4.0,34.8551025390625,14.7266397476196,12.6648979187012,0.201304972171783
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0757184252142906,234.852874755859,24.3019962310791,-79.7253799438477,0.710292398929596,0.807787954807281,-26.2065029144287,15.6364164352417,0.924281597137451,-0.274219363927841,55.8829116821289,-0.0901385545730591,22.0140552520752,0.192212015390396,8.63898277282715,68.2801284790039,-178.969955444336,-23.1790218353271,0.0652501136064529,-7.61916828155518,16.2471618652344,34.8454856872559,0.0297142062336206,268.721710205078,5.51541566848755,0.0,9.83679294586182,2.51166152954102,3.22320699691772,0.36738058924675
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0312584191560745,154.878601074219,4.78750848770142,-120.277519226074,0.201315388083458,0.450914710760117,-17.914249420166,0.60778534412384,0.968741595745087,-0.350176870822906,188.597885131836,-0.052155677229166,10.7365322113037,0.549085319042206,11.4185352325439,53.1971588134766,33.7192878723145,-41.3125,0.426415383815765,-6.15312337875366,64.778938293457,29.33278465271,0.0332440100610256,332.739959716797,50.3068237304688,0.0,20.4935512542725,3.92199850082397,10.8244485855103,0.445908278226852
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0966019108891487,86.6848831176758,5.13670444488525,-72.721809387207,0.148024991154671,0.253498077392578,-13.136022567749,3.83784985542297,0.903398096561432,-0.212664976716042,255.269912719727,-0.0384144969284534,33.0334854125977,0.746501922607422,18.439432144165,29.64231300354,168.585021972656,-24.8675727844238,0.626256465911865,-4.49192571640015,87.290771484375,31.5754528045654,0.0539235919713974,308.921325683594,73.2301025390625,1.0,20.2231369018555,6.3054518699646,11.0948629379272,0.413690388202667
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.437504053115845,157.133041381836,7.11995267868042,-198.333343505859,0.230241656303406,0.409318506717682,-32.0351409912109,6.97288036346436,0.562495946884155,-0.516641855239868,226.756393432617,-0.0834488645195961,167.953186035156,0.590681493282318,31.5035247802734,60.3217163085938,69.6233444213867,-76.1380767822266,0.745558261871338,-12.2979516983032,87.0493850708008,63.5386657714844,0.0820640549063683,215.936264038086,109.873741149902,4.0,21.4583435058594,12.0938711166382,8.3836555480957,0.259614020586014
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,61.0292320251465,2.14391565322876,-28.1950397491455,0.104547642171383,0.175499141216278,-7.25484943389893,1.50795078277588,1.0,-0.0810792669653893,286.717376708984,-0.0208624582737684,0.0,0.824500858783722,8.74462413787842,21.2227096557617,225.68815612793,-9.80473041534424,0.380913108587265,-2.52284932136536,99.7050018310547,15.9994735717773,0.0251465402543545,347.746612548828,46.0629501342773,1.0,21.5635166168213,3.04091358184814,14.7364835739136,0.346630871295929
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.182889580726624,45.6516189575195,11.4912214279175,-34.327075958252,0.093886747956276,0.182889580726624,-17.163537979126,0.283450722694397,0.817110419273376,-0.13752119243145,203.961395263672,-0.0687605962157249,45.6516189575195,0.817110419273376,12.1033611297607,11.3952379226685,158.309768676758,-8.56848526000977,0.614414393901825,-4.28424263000488,50.9114151000977,29.2668991088867,0.0484885014593601,203.961395263672,38.2821044921875,2.0,13.978343963623,3.02115654945374,12.5776557922363,0.5
-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%2C1H3,0.227612435817719,313.087463378906,6.48811483383179,-605.010559082031,0.152121692895889,0.370522975921631,-51.5709533691406,2.18151426315308,0.772387564182281,-0.715998947620392,531.900573730469,-0.0610315762460232,192.329788208008,0.629477024078369,30.579610824585,264.55517578125,218.813095092773,-511.226684570312,1.21640205383301,-43.5768356323242,449.449615478516,82.1505661010742,0.0361894033849239,652.658264160156,868.516906738281,3.0,50.359447479248,25.8394069671631,27.8825531005859,0.186586499214172
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0797209739685059,246.707901000977,4.99430847167969,-280.088531494141,0.10936301201582,0.521704435348511,-30.8426532745361,2.45804333686829,0.920279026031494,-0.592293262481689,226.18034362793,-0.06522186845541,37.6991119384766,0.478295534849167,20.5568943023682,116.665260314941,-20.5275592803955,-132.450561523438,0.543010950088501,-14.5851278305054,106.958023071289,51.3995475769043,0.0434709340333939,435.189117431641,121.429893493652,2.0,34.3479309082031,9.72111320495605,10.4520702362061,0.264956295490265
-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%29,0.127012863755226,140.546752929688,0.643160045146942,-218.977661132812,0.166522175073624,0.225242853164673,-27.0758800506592,0.345635235309601,0.872987151145935,-0.350937694311142,483.432006835938,-0.0433923080563545,79.2533340454102,0.774757146835327,20.6388454437256,87.6981887817383,342.88525390625,-136.637405395508,1.20710372924805,-16.8947734832764,301.651306152344,47.7147254943848,0.0330761969089508,544.725402832031,469.985229492188,3.0,59.7962036132812,12.8782014846802,34.4417953491211,0.189779549837112
-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,0.0,247.658126831055,0.974943101406097,-215.977462768555,0.0722237750887871,0.460171163082123,-11.3249101638794,0.934676587581635,1.0,-0.401305615901947,290.528869628906,-0.0210427045822144,0.0,0.539828836917877,18.0677700042725,133.286376953125,42.8707313537598,-116.236259460449,0.47077339887619,-6.09491920471191,156.358856201172,29.3926792144775,0.0335715487599373,538.18701171875,136.357269287109,0.0,48.055103302002,9.72383880615234,15.3048982620239,0.0701382607221603
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.00238648476079106,211.349075317383,26.8186893463135,-67.3128356933594,0.706184029579163,0.891013860702515,-22.2799205780029,0.399753630161285,0.997613489627838,-0.283780157566071,25.8515777587891,-0.093928575515747,0.56607574224472,0.108986109495163,2.49348020553589,50.132137298584,-185.497497558594,-15.9666481018066,0.0347111262381077,-5.28481149673462,6.13201093673706,24.7733993530273,0.010512113571167,236.634582519531,1.95299196243286,0.0,10.7067928314209,0.591455161571503,4.09320688247681,0.406662255525589
-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,0.324498385190964,223.829849243164,8.20955753326416,-352.402587890625,0.138346612453461,0.456344544887543,-45.2566871643066,3.87766671180725,0.675501644611359,-0.718478739261627,266.654479980469,-0.0922693833708763,159.161376953125,0.543655455112457,25.1961898803711,109.785034179688,42.8246459960938,-172.847946166992,0.855942964553833,-22.197696685791,130.789855957031,70.452880859375,0.0513700172305107,331.322967529297,205.918380737305,2.0,33.1823425292969,12.3583364486694,10.6616563796997,0.22842188179493
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.129474118351936,150.782180786133,4.50315141677856,-222.074325561523,0.127654105424881,0.307727366685867,-24.8646678924561,4.84875679016113,0.870525896549225,-0.453225612640381,339.204071044922,-0.0507456436753273,63.4405364990234,0.692272663116455,26.7453556060791,73.8811950683594,188.421890258789,-108.813362121582,1.01958978176117,-12.1833457946777,166.205337524414,51.6100234985352,0.0545838922262192,426.545715332031,244.789779663086,5.0,34.8618965148926,13.1048564910889,17.7181053161621,0.212946712970734
-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%2C1-4H3,0.0624293424189091,215.843811035156,7.04186248779297,-274.599243164062,0.147186368703842,0.324020504951477,-16.8763561248779,3.01837110519409,0.93757063150406,-0.412223011255264,450.298614501953,-0.0253344550728798,41.5868339538574,0.675979495048523,23.6953372955322,143.78271484375,234.454803466797,-182.92219543457,0.859989702701569,-11.2420568466187,299.963012695312,40.5716934204102,0.0355709753930569,624.555603027344,381.616760253906,3.0,47.2226524353027,15.7844686508179,26.9173469543457,0.235096111893654
-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%29,0.160170897841454,105.180465698242,9.68125534057617,-114.733177185059,0.200870364904404,0.249470084905624,-19.1346893310547,2.47512078285217,0.839829087257385,-0.272127479314804,316.435089111328,-0.0453842133283615,67.5305404663086,0.750529944896698,15.9656391143799,44.3457183837891,211.254623413086,-48.373291015625,0.818694651126862,-8.06748294830322,133.413955688477,35.1003303527832,0.0378677658736706,354.085021972656,145.530883789062,2.0,28.9723091125488,6.73136186599731,17.4476909637451,0.319197446107864
-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%29,0.0959670022130013,255.281219482422,9.58218097686768,-223.684265136719,0.242122560739517,0.415076673030853,-23.1668014526367,8.84316349029541,0.90403300523758,-0.363701313734055,359.740631103516,-0.0376682542264462,59.0218048095703,0.584923326969147,35.1956367492676,157.003524780273,104.459411621094,-137.570709228516,0.51252555847168,-14.2480888366699,221.248352050781,58.3624382019043,0.0572266466915607,556.000061035156,193.863739013672,1.0,25.0699291229248,21.6460876464844,10.9320697784424,0.425906836986542
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.271059036254883,73.2958374023438,15.4312305450439,-61.4138069152832,0.241918325424194,0.231530770659447,-18.2865791320801,6.00271606445312,0.728940963745117,-0.19399718940258,243.274765014648,-0.0577646195888519,85.809326171875,0.768469214439392,18.1089553833008,23.2033061981201,169.978927612305,-19.4418048858643,0.643892228603363,-5.78899335861206,77.0136337280273,36.3955345153809,0.0572035275399685,230.761276245117,64.5289077758789,3.0,16.7099304199219,5.73276233673096,11.8900699615479,0.338021546602249
-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%29,0.228924065828323,258.635406494141,1.58359313011169,-399.874664306641,0.152077406644821,0.540212213993073,-36.9476165771484,1.28652727603912,0.771075963973999,-0.835218966007233,220.130874633789,-0.0771725550293922,109.601119995117,0.459787756204605,27.5738887786865,123.825912475586,-38.5045280456543,-191.446502685547,0.710875153541565,-17.6892719268799,105.391235351562,64.5215072631836,0.0575936324894428,369.165161132812,162.944763183594,2.0,27.0223445892334,13.2014484405518,13.8336563110352,0.185972943902016
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0608033835887909,145.794570922852,10.9352178573608,-85.8647689819336,0.210716232657433,0.416303128004074,-17.7794532775879,6.30231332778931,0.939196586608887,-0.245179027318954,204.41796875,-0.050767607986927,21.2941074371338,0.583696901798248,16.3922786712646,51.0590896606445,58.6233940124512,-30.0709190368652,0.34376448392868,-6.22658777236938,71.5897369384766,34.1717338562012,0.0468066595494747,328.918426513672,42.1623115539551,1.0,17.8407573699951,5.74078178405762,6.31924200057983,0.51353257894516
-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%29,0.137497961521149,218.288024902344,10.887020111084,-201.334335327148,0.210690677165985,0.475874245166779,-28.9550838470459,4.43275213241577,0.862502038478851,-0.438914716243744,240.421432495117,-0.0631229281425476,63.0716133117676,0.524125754833221,17.8626956939697,100.13077545166,22.1334209442139,-92.3539657592773,0.483418703079224,-13.2819709777832,110.283584594727,46.8177795410156,0.0389411970973015,395.637847900391,101.718238830566,6.0,39.7447242736816,8.19378757476807,21.7952766418457,0.311814188957214
-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%29,0.173931747674942,240.056838989258,5.35492563247681,-377.402130126953,0.139373287558556,0.377219080924988,-32.8928375244141,2.93214464187622,0.826068222522736,-0.593039870262146,396.328887939453,-0.0516869463026524,110.687683105469,0.622780919075012,26.5599498748779,152.768737792969,156.272064208984,-240.173324584961,0.97909665107727,-20.9325313568115,252.218048095703,59.4527854919434,0.041735615581274,525.698059082031,396.521209716797,5.0,41.3058967590332,16.9023723602295,19.3361053466797,0.221474170684814
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.148628085851669,139.884658813477,11.9119262695312,-135.904159545898,0.225571036338806,0.363117784261703,-20.2570610046387,5.39928102493286,0.851371884346008,-0.352785050868988,245.347549438477,-0.0525840260088444,57.2563285827637,0.636882245540619,18.3077163696289,53.8880805969238,105.462890625,-52.354663848877,0.618759393692017,-7.80367231369019,94.5157852172852,38.5647773742676,0.047523844987154,327.975891113281,91.8262786865234,3.0,23.7499294281006,7.05272197723389,11.5920696258545,0.357497870922089
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,164.925689697266,26.5131645202637,-77.5546035766602,0.142974570393562,0.550990402698517,-26.1653804779053,0.346219509840012,1.0,-0.259097546339035,134.400207519531,-0.0874143466353416,0.0,0.449009627103806,7.55137157440186,49.3665351867676,-30.5254821777344,-23.2141036987305,0.211142137646675,-7.83197593688965,40.2294654846191,33.7167510986328,0.0252279248088598,299.325897216797,18.9174919128418,0.0,15.4007577896118,2.26032114028931,7.39924192428589,0.359306991100311
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,167.773635864258,11.4956359863281,-83.4777221679688,0.254047274589539,0.507367610931396,-15.6336994171143,1.67778337001801,1.0,-0.25244665145874,162.901062011719,-0.0472781807184219,0.0,0.492632389068604,10.4788808822632,55.4785003662109,-4.87256908416748,-27.6039714813232,0.245114952325821,-5.16966867446899,53.8672637939453,26.1125793457031,0.0316893942654133,330.674713134766,26.802282333374,0.0,16.5979652404785,3.46510076522827,6.72203493118286,0.254671931266785
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.175292521715164,259.142059326172,13.1701259613037,-197.279510498047,0.286295801401138,0.666126132011414,-36.990535736084,11.4762105941772,0.824707448482513,-0.507108092308044,129.886459350586,-0.0950843840837479,68.1937942504883,0.333873897790909,16.6480255126953,100.81364440918,-129.255584716797,-76.7473526000977,0.254171311855316,-14.3903732299805,50.5295372009277,53.6385612487793,0.0427938438951969,320.834716796875,38.467098236084,0.0,19.9023780822754,6.4765567779541,4.53962087631226,0.46854367852211
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.041283905506134,258.532135009766,16.0765762329102,-109.491424560547,0.5,0.958716094493866,-27.3728561401367,2.35864877700806,0.958716094493866,-0.406027644872665,11.1328229904175,-0.101506911218166,11.1328229904175,0.041283905506134,2.35744118690491,69.7170562744141,-247.399307250977,-29.5259990692139,0.0174842234700918,-7.38149976730347,3.00213217735291,29.730297088623,0.00874211173504591,258.532135009766,1.27143847942352,0.0,12.2399997711182,0.635719239711761,1.67999994754791,0.25
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.180598378181458,88.174186706543,23.3549251556396,-44.0810852050781,0.421008199453354,0.249161750078201,-13.8083896636963,14.3056344985962,0.819401621818542,-0.12456389516592,265.709136962891,-0.0390196107327938,63.9107513427734,0.750838220119476,13.3298473358154,31.2033748626709,177.534942626953,-15.5995607376099,0.375367969274521,-4.886559009552,94.030029296875,27.1382369995117,0.0376673489809036,289.972564697266,47.0086059570312,1.0,14.5099296569824,4.71721076965332,10.9320697784424,0.780284762382507
-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%29,0.0690485015511513,270.895233154297,5.79886341094971,-377.0517578125,0.190481677651405,0.365339130163193,-23.177677154541,0.179711759090424,0.930951476097107,-0.508505642414093,470.594543457031,-0.0312582552433014,51.1987571716309,0.634660840034485,14.543966293335,200.866058349609,199.699310302734,-279.580017089844,0.883367240428925,-17.1860103607178,348.941040039062,37.7216415405273,0.0196145195513964,690.291015625,485.681610107422,2.0,56.807788848877,10.7842025756836,33.7542114257812,0.237873703241348
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.425354152917862,90.5912704467773,18.6456928253174,-52.6096496582031,0.454169511795044,0.278877586126328,-25.7665138244629,21.6102066040039,0.574645817279816,-0.1619543582201,234.251159667969,-0.0793200433254242,138.173080444336,0.721122443675995,22.6898136138916,29.4278869628906,143.659881591797,-17.0898456573486,0.41878205537796,-8.37005710601807,76.0947113037109,48.4563255310059,0.0698486790060997,186.669342041016,44.1909713745117,2.0,9.55117225646973,7.37061405181885,7.24682807922363,0.542436063289642
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.249740287661552,78.2551116943359,11.3033313751221,-75.2882461547852,0.196890890598297,0.288755416870117,-19.8549423217773,7.81399965286255,0.750259697437286,-0.277807921171188,192.753173828125,-0.0732632279396057,67.6816864013672,0.711244583129883,25.0929927825928,21.2077827453613,114.498062133789,-20.4037380218506,0.684279382228851,-5.3808536529541,52.2377052307129,44.9479331970215,0.0925912335515022,203.326599121094,50.2572326660156,4.0,11.9207582473755,6.80040836334229,7.21924209594727,0.288775503635406
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.0459818467497826,260.626678466797,6.45892000198364,-268.259338378906,0.25451523065567,0.432757139205933,-29.8574523925781,0.720374405384064,0.95401817560196,-0.445430785417557,341.620300292969,-0.0495767593383789,27.6924266815186,0.567242860794067,12.9732103347778,156.961608886719,80.9936218261719,-161.558364868164,0.583855032920837,-17.981559753418,205.739776611328,42.8306617736816,0.0215413477271795,574.554504394531,211.765045166016,2.0,38.0974807739258,7.81307649612427,24.6425189971924,0.259790331125259
-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%29,0.209280341863632,249.661499023438,2.81120753288269,-481.195953369141,0.139542371034622,0.401718527078629,-39.1354217529297,1.18048477172852,0.79071968793869,-0.774269700050354,371.822143554688,-0.0629709586501122,130.064315795898,0.598281443119049,26.6947174072266,155.160537719727,122.160652160645,-299.055419921875,1.15312385559082,-24.3220252990723,231.081390380859,65.8301391601562,0.0429532080888748,491.419342041016,445.384765625,5.0,46.6262741088867,16.5903301239014,25.9757251739502,0.171673163771629
-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%2C1-3H3,0.0282044298946857,127.580467224121,0.0,-181.803802490234,0.0930694490671158,0.226668730378151,-9.8999090194702,0.0,0.971795558929443,-0.323005825281143,435.269439697266,-0.017588896676898,15.8748607635498,0.77333128452301,22.0139503479004,71.8086547851562,307.68896484375,-102.328247070312,1.10200691223145,-5.57216262817383,244.991348266602,31.9138603210449,0.0391115844249725,546.975036621094,349.115814208984,3.0,47.5914459228516,12.390549659729,29.2665538787842,0.254213362932205
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0737467631697655,135.218200683594,13.2856111526489,-72.7949371337891,0.155686259269714,0.367618501186371,-20.7177581787109,3.58530688285828,0.926253259181976,-0.197908014059067,232.603881835938,-0.0563254877924919,27.1256885528564,0.632381498813629,14.8026857376099,49.7362442016602,97.3856735229492,-26.7755851745605,0.340443581342697,-7.62044906616211,85.5568466186523,35.5204429626465,0.0402441471815109,340.696411132812,46.0596618652344,1.0,17.8407573699951,5.4447546005249,8.29924201965332,0.489779651165009
-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%29,0.144423484802246,259.451629638672,8.32827281951904,-357.494750976562,0.160020217299461,0.418534606695175,-32.9796600341797,4.57010793685913,0.855576515197754,-0.576692938804626,360.453216552734,-0.0532011650502682,89.5288238525391,0.581465423107147,24.7536773681641,160.835327148438,101.001586914062,-221.612731933594,0.801192998886108,-20.4442520141602,223.446701049805,57.7333374023438,0.0399314127862453,530.376037597656,307.884063720703,4.0,26.2671375274658,15.3449239730835,16.0148620605469,0.243494555354118
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.149718344211578,207.649200439453,12.9246845245361,-185.691207885742,0.138910114765167,0.542985022068024,-33.9833641052246,2.27707529067993,0.850281655788422,-0.485566765069962,174.772399902344,-0.0888636112213135,57.2555274963379,0.457014977931976,17.0177745819092,79.409538269043,-32.8768005371094,-71.0123291015625,0.408687651157379,-12.9959716796875,66.8367385864258,51.0011367797852,0.0445000343024731,325.166076660156,59.7690467834473,2.0,21.1207580566406,6.50796413421631,6.07924222946167,0.33808359503746
-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%2C17H2,0.0293127819895744,309.000640869141,0.0,-483.973083496094,0.266108602285385,0.534349739551544,-40.6186599731445,4.51075983047485,0.970687210559845,-0.836926698684692,269.273498535156,-0.0702411830425262,16.9508228302002,0.465650260448456,17.8664932250977,178.687072753906,-39.7271308898926,-279.869110107422,0.729325950145721,-23.4887199401855,155.713897705078,58.4851531982422,0.030896233394742,561.323303222656,243.887313842773,1.0,40.394100189209,10.3317308425903,23.4058971405029,0.170457869768143
-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%2C4-5H2,0.0,202.941360473633,15.700252532959,-134.190185546875,0.196880087256432,0.417085468769073,-21.0395011901855,1.92559170722961,1.0,-0.275787949562073,283.628845214844,-0.0432404242455959,0.0,0.582914531230927,13.3005447387695,98.745216369629,80.687484741211,-65.2929458618164,0.385438501834869,-10.2371940612793,138.005340576172,34.3400459289551,0.0273353047668934,486.570190429688,91.2527847290039,0.0,31.1587238311768,6.47164869308472,13.2812767028809,0.1916214376688
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.145016893744469,152.769134521484,3.34770512580872,-262.039337158203,0.162674844264984,0.279701054096222,-23.9282188415527,1.04364454746246,0.85498309135437,-0.479760974645615,393.418090820312,-0.0438095554709435,79.2063751220703,0.720298945903778,20.5620002746582,83.4405517578125,240.648956298828,-143.122528076172,1.23550248146057,-13.0692882537842,214.879943847656,44.4902191162109,0.0376464314758778,466.980865478516,368.575714111328,6.0,36.96630859375,11.2307024002075,30.8576908111572,0.206955119967461
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.115649610757828,195.249526977539,5.61260414123535,-205.758331298828,0.117761731147766,0.399311453104019,-24.9166412353516,3.5690290927887,0.884350419044495,-0.420803368091583,293.715972900391,-0.0509578734636307,56.5486679077148,0.600688517093658,24.166576385498,95.4702835083008,98.4664459228516,-100.60871887207,0.633019030094147,-12.1833782196045,143.616973876953,49.0832176208496,0.0494238883256912,432.416839599609,151.346786499023,2.0,34.2215156555176,11.8166217803955,14.078483581543,0.286995559930801
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.269536018371582,124.062538146973,10.1559009552002,-131.336853027344,0.230724766850471,0.34739887714386,-27.2832221984863,0.943277776241302,0.730463981628418,-0.367768347263336,233.055877685547,-0.0763982459902763,96.2562713623047,0.65260112285614,22.9378852844238,44.3050193786621,108.99333190918,-46.9028053283691,0.690865874290466,-9.74334144592285,83.2285461425781,50.2211074829102,0.0642304793000221,260.862152099609,88.1085815429688,4.0,19.3295516967773,8.19154167175293,8.61044883728027,0.258414387702942
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.29070457816124,126.555168151855,7.23567485809326,-99.1700744628906,0.340491086244583,0.34992054104805,-21.7417221069336,11.7894926071167,0.709295392036438,-0.27420175075531,235.113128662109,-0.0601150915026665,105.138633728027,0.650079429149628,19.3395214080811,45.7709922790527,108.557960510254,-35.8666725158691,0.509409725666046,-7.86329174041748,85.0329666137695,41.081241607666,0.0534730888903141,256.529663085938,66.6328048706055,1.0,22.7783432006836,6.99449157714844,11.6196556091309,0.354353904724121
-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%29,0.562346518039703,167.414001464844,6.76520299911499,-247.588073730469,0.191587507724762,0.424497902393341,-43.3871040344238,2.98848366737366,0.437653481960297,-0.627788722515106,226.967208862305,-0.110013112425804,221.778900146484,0.575502097606659,29.9634819030762,66.0249328613281,59.5532073974609,-97.6440811157227,0.851108372211456,-17.1110591888428,89.511604309082,73.3505859375,0.0759759396314621,172.602310180664,132.378448486328,2.0,24.3823432922363,11.8170347213745,9.70365619659424,0.241906017065048
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.124089352786541,94.2784118652344,4.94070672988892,-60.6985855102539,0.206047922372818,0.332675844430923,-15.9693803787231,1.42558443546295,0.875910639762878,-0.214184284210205,189.115798950195,-0.0563504137098789,35.166202545166,0.667324125766754,12.7240257263184,26.7179546356201,94.837387084961,-17.2016277313232,0.429638475179672,-4.52562999725342,53.5943183898926,28.6934070587158,0.0448986813426018,248.227996826172,34.505241394043,2.0,14.3807582855225,3.60591506958008,10.8192415237427,0.413182497024536
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.581208348274231,114.26392364502,11.5607318878174,-122.395843505859,0.249284565448761,0.391133964061737,-32.8045272827148,2.28918170928955,0.418791621923447,-0.418970137834549,177.871078491211,-0.112292349338531,169.791305541992,0.608866035938263,24.7024707794189,33.3804931640625,63.6071624755859,-35.7561111450195,0.6521977186203,-9.5833511352539,51.9623718261719,57.5069961547852,0.08455840498209,122.343696594238,55.6604232788086,2.0,13.5111722946167,7.21645641326904,7.01282787322998,0.32166463136673
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.038731899112463,102.434997558594,6.71154165267944,-65.8425674438477,0.193095520138741,0.277750104665756,-8.4132833480835,2.88764762878418,0.961268126964569,-0.178530588746071,266.367736816406,-0.022812420502305,14.2844295501709,0.722249865531921,11.3656454086304,37.7783050537109,163.932723999023,-24.2829189300537,0.464243531227112,-3.10284161567688,98.2371368408203,19.7789287567139,0.0308176837861538,354.518280029297,63.1442947387695,1.0,25.6083087921143,4.19168090820312,13.5516910552979,0.469850182533264
-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%2C1-2H3,0.0851659178733826,143.019332885742,7.05840492248535,-200.77507019043,0.0884008780121803,0.205610170960426,-23.121753692627,2.71438455581665,0.914834082126617,-0.288642048835754,552.565612792969,-0.033240731805563,59.2401275634766,0.794389843940735,34.4179229736328,99.4820938110352,409.546264648438,-139.656112670898,1.11518955230713,-16.0831432342529,384.356323242188,57.5396766662598,0.0494805462658405,636.344787597656,539.571533203125,1.0,42.1994819641113,23.9405879974365,21.756519317627,0.248343825340271
-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%2C1H3,0.197401702404022,191.959518432617,6.94869804382324,-245.151931762695,0.153319329023361,0.40111842751503,-32.7497329711914,0.829330027103424,0.802598297595978,-0.512269198894501,286.601226806641,-0.0684338063001633,94.4687042236328,0.598881602287292,17.5677356719971,91.8642959594727,94.6416931152344,-117.320091247559,0.764833033084869,-15.6727361679077,137.15608215332,50.3174667358398,0.0367095209658146,384.092041015625,175.162353515625,3.0,36.4387245178223,8.40722846984863,13.2812767028809,0.236165687441826
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.376129955053329,249.097702026367,8.30865955352783,-225.25505065918,0.390266239643097,0.847498953342438,-38.0408210754395,0.0,0.623870015144348,-0.766379654407501,44.8232612609863,-0.129425346851349,110.55248260498,0.152501076459885,10.3810749053955,73.2150344848633,-204.274444580078,-66.2071762084961,0.137904271483421,-11.1809949874878,13.1744966506958,48.4218940734863,0.0353192761540413,183.36848449707,11.9134855270386,2.0,12.3307933807373,3.05121564865112,3.31120705604553,0.361522018909454
-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%2C21-22H2,0.14980211853981,223.428833007812,3.78643989562988,-340.076599121094,0.122992366552353,0.361684441566467,-33.7909088134766,4.76691722869873,0.850197911262512,-0.550512731075287,394.316375732422,-0.0547003969550133,92.539535522461,0.638315558433533,34.7972068786621,138.022079467773,170.887557983398,-210.080688476562,0.971567511558533,-20.8741703033447,243.587051391602,68.5881118774414,0.0563293844461441,525.205688476562,370.759033203125,3.0,48.0754814147949,21.4958076477051,17.264518737793,0.198703557252884
-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%2C2H3,0.169614017009735,241.208648681641,4.42527198791504,-429.156829833984,0.155233219265938,0.387755513191223,-46.663948059082,0.673698782920837,0.830385982990265,-0.689892053604126,380.855072021484,-0.075014740228653,105.510726928711,0.612244486808777,27.7982959747314,150.047149658203,139.646438598633,-266.962890625,1.08930134773254,-29.0279502868652,236.916137695312,74.4622421264648,0.0446872152388096,516.552978515625,421.519622802734,4.0,43.046272277832,17.2923126220703,22.795726776123,0.185648679733276
-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%29,0.126208513975143,144.827209472656,3.6020872592926,-173.86686706543,0.103372484445572,0.323941737413406,-20.4375991821289,3.1192102432251,0.873791456222534,-0.388896077871323,302.250762939453,-0.0457137227058411,56.425048828125,0.676058292388916,25.1595115661621,64.7490539550781,157.423553466797,-77.732048034668,0.81161642074585,-9.13720035552979,135.129653930664,45.597110748291,0.0562754459679127,390.652923583984,162.224838256836,2.0,32.1235160827637,11.2482633590698,13.7144842147827,0.258128225803375
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.169862806797028,98.3655242919922,17.614429473877,-62.6629829406738,0.2207190990448,0.260592311620712,-19.1852226257324,5.05365514755249,0.830137193202972,-0.166008293628693,279.103485107422,-0.0508259572088718,64.1179428100586,0.739407658576965,18.986946105957,37.1299362182617,180.737945556641,-23.6533336639404,0.471033841371536,-7.2418270111084,105.352912902832,38.1721687316895,0.0503006763756275,313.351043701172,67.1142425537109,2.0,14.1479301452637,7.16698360443115,9.61207008361816,0.425365328788757
-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%29,0.347536772489548,319.035675048828,2.35052037239075,-773.896728515625,0.121322743594646,0.484472006559372,-55.0738334655762,1.52999007701874,0.652463257312775,-1.17520177364349,339.486724853516,-0.0836324393749237,228.860733032227,0.515527963638306,35.1485443115234,210.092132568359,20.4510478973389,-509.628326416016,1.25053548812866,-36.2673530578613,223.559600830078,90.2223739624023,0.0533748641610146,429.661651611328,542.296875,9.0,52.3251037597656,23.1461029052734,26.3368988037109,0.135082826018333
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.240979373455048,150.8857421875,8.50531196594238,-194.836776733398,0.163438007235527,0.355366945266724,-31.9937191009521,3.30825901031494,0.759020626544952,-0.458880662918091,273.705627441406,-0.0753517895936966,102.317764282227,0.644633054733276,24.1852931976318,64.0647811889648,122.819892883301,-82.7260131835938,0.832406222820282,-13.5842571258545,116.213050842285,56.179012298584,0.0569613389670849,322.273620605469,150.064376831055,1.0,26.6739292144775,10.2688665390015,14.7640695571899,0.297167658805847
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.0622708313167095,219.865158081055,4.73197031021118,-277.640686035156,0.116886273026466,0.439441531896591,-33.3361511230469,3.51785111427307,0.937729179859161,-0.554916679859161,280.463439941406,-0.0666285157203674,31.1558780670166,0.560558438301086,21.8929500579834,110.004829406738,60.5982627868652,-138.911575317383,0.707860350608826,-16.6790294647217,140.323867797852,55.2290992736816,0.0437571406364441,469.172698974609,177.197769165039,2.0,31.5655155181885,10.9536685943604,17.7904834747314,0.280671060085297
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.153854325413704,95.7022247314453,18.761531829834,-66.2382278442383,0.303674966096878,0.308278471231461,-21.034481048584,4.42038631439209,0.846145689487457,-0.213368311524391,214.738586425781,-0.0677568167448044,47.7626647949219,0.691721498966217,11.1956157684326,29.7098751068115,119.03636932373,-20.5630512237549,0.478760153055191,-6.52996110916138,66.6636199951172,32.230094909668,0.0360636077821255,262.678161621094,46.1397895812988,2.0,16.1783447265625,3.47557592391968,10.3636560440063,0.564998209476471
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,162.364181518555,40.5910453796387,-46.0529670715332,0.168603703379631,0.645502924919128,-23.0264835357666,0.281025022268295,1.0,-0.183090403676033,89.167106628418,-0.0915452018380165,0.0,0.354497075080872,4.19347763061523,40.839672088623,-73.1970825195312,-11.5837621688843,0.100549526512623,-5.79188108444214,22.428316116333,27.2199611663818,0.0166717935353518,251.531295776367,6.36156606674194,0.0,12.2871723175049,1.05479085445404,6.95282793045044,0.5
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0714402496814728,143.11930847168,4.63638591766357,-106.427436828613,0.189083307981491,0.366581082344055,-13.18443775177,2.60595297813416,0.92855978012085,-0.272599726915359,247.297210693359,-0.0337701849639416,27.8914527893066,0.633418917655945,15.4671974182129,55.8761444091797,104.177894592285,-41.5510292053223,0.47102764248848,-5.14742231369019,96.5489120483398,28.6516361236572,0.0396171696484089,362.525054931641,71.7964172363281,2.0,20.3351020812988,6.038649559021,13.9848976135254,0.364396899938583
-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%2Fh1-5H3,0.310554087162018,174.925567626953,0.905425667762756,-415.854217529297,0.0888064578175545,0.323041379451752,-39.532341003418,0.622772097587585,0.689445912837982,-0.767973065376282,366.570281982422,-0.073005810379982,168.16374206543,0.676958620548248,26.1550445556641,94.7214660644531,191.644729614258,-225.183334350586,1.60934793949127,-21.4065990447998,198.496292114258,65.687385559082,0.0483014658093452,373.332122802734,471.889404296875,7.0,44.731861114502,14.1628475189209,28.2301406860352,0.160570204257965
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,91.3268814086914,2.26430296897888,-33.8410758972168,0.16666667163372,0.352536886930466,-5.64017963409424,5.40515375137329,1.0,-0.130632162094116,167.729370117188,-0.021772027015686,0.0,0.647463142871857,10.3586559295654,23.6588001251221,76.4024887084961,-8.76674270629883,0.239916756749153,-1.46112382411957,43.451343536377,15.9988355636597,0.0399861261248589,259.056243896484,16.1008472442627,0.0,14.5607576370239,2.68347454071045,6.559241771698,0.16666667163372
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,318.314544677734,9.05337142944336,-315.884857177734,0.108260042965412,0.829050660133362,-52.6474761962891,0.0,1.0,-0.822722494602203,65.636116027832,-0.13712041079998,0.0,0.170949354767799,3.80432224273682,122.217079162598,-252.678421020508,-121.284194946289,0.169644489884377,-20.2140331268311,25.2010307312012,56.4517974853516,0.00990836229175329,383.950653076172,25.0086708068848,0.0,27.6407585144043,1.46067202091217,9.07924175262451,0.16666667163372
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.240979373455048,150.8857421875,8.50531196594238,-194.836776733398,0.163438007235527,0.355366945266724,-31.9937191009521,3.30825901031494,0.759020626544952,-0.458880662918091,273.705627441406,-0.0753517895936966,102.317764282227,0.644633054733276,24.1852931976318,64.0647811889648,122.819892883301,-82.7260131835938,0.832406222820282,-13.5842571258545,116.213050842285,56.179012298584,0.0569613389670849,322.273620605469,150.064376831055,1.0,26.6739292144775,10.2688665390015,14.7640695571899,0.297167658805847
-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%2C1-2H3,0.0901364535093307,198.060195922852,2.46563577651978,-294.002349853516,0.107027642428875,0.288612514734268,-25.9066772460938,0.484686017036438,0.909863531589508,-0.428419023752213,488.189300537109,-0.0377511046826839,61.8560943603516,0.711387455463409,19.2040920257568,135.918716430664,290.129089355469,-201.75895690918,1.05598998069763,-17.7784442901611,335.019653320312,45.110767364502,0.0279841255396605,624.393432617188,497.306182861328,1.0,55.6562042236328,13.1787986755371,38.8197975158691,0.212721720337868
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0389713235199451,121.483917236328,5.58022880554199,-100.865180969238,0.149490654468536,0.30853545665741,-10.6698932647705,4.45127487182617,0.961028695106506,-0.256169557571411,272.259887695312,-0.0270985681563616,15.3447170257568,0.69146454334259,19.671667098999,47.8335380554199,150.775955200195,-39.7150382995605,0.574106395244598,-4.20120429992676,107.200637817383,30.3415603637695,0.0499605797231197,378.399078369141,89.0061111450195,1.0,29.554723739624,7.74559688568115,11.3652772903442,0.363657981157303
-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%29,0.256486445665359,530.749694824219,2.8883683681488,-2351.03662109375,0.052032433450222,0.508808076381683,-81.5514068603516,0.00981809943914413,0.743513524532318,-2.25384283065796,512.373840332031,-0.0781800076365471,267.547058105469,0.491191923618317,45.886604309082,553.637512207031,-18.3758220672607,-2452.42163085938,2.17580938339233,-85.0681915283203,534.46923828125,127.438011169434,0.0439896173775196,775.576477050781,2367.51293945312,12.0,78.3845825195312,47.8653984069824,42.9474182128906,0.0887326970696449
-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,
-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%2C1-5H3,0.257008612155914,174.173110961914,0.0,-493.805358886719,0.0744908526539803,0.223455503582954,-47.5203475952148,1.25074863433838,0.742991387844086,-0.633527874946594,605.280090332031,-0.0609662607312202,200.326187133789,0.776544511318207,32.2653312683105,135.759796142578,431.106994628906,-384.898162841797,2.20161318778992,-37.0398902893066,471.787536621094,79.7856826782227,0.0413948260247707,579.127075195312,1337.58422851562,6.0,81.6708908081055,25.1493167877197,49.0591087341309,0.13845020532608
-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%2C1-3H3,0.0643042251467705,220.249099731445,1.25020635128021,-323.804107666016,0.199655324220657,0.349084198474884,-24.892692565918,0.0376733429729939,0.935695767402649,-0.513213932514191,410.684936523438,-0.0394537188112736,40.571720123291,0.650915801525116,20.232629776001,138.962646484375,190.435836791992,-204.299041748047,0.956958413124084,-15.7056474685669,259.115081787109,45.1253242492676,0.0320677421987057,590.3623046875,380.94384765625,2.0,45.841480255127,12.7654542922974,23.7945194244385,0.223976761102676
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,87.4901504516602,6.96095895767212,-29.4184684753418,0.181896656751633,0.34082418680191,-7.61072158813477,4.86492729187012,1.0,-0.114601768553257,169.211547851562,-0.0296481158584356,0.0,0.65917581319809,9.49175930023193,22.458869934082,81.7213973999023,-7.55177068710327,0.221647158265114,-1.9536851644516,43.4368896484375,17.102481842041,0.036975834518671,256.701690673828,14.6056079864502,0.0,11.0407581329346,2.4365508556366,6.559241771698,0.293559193611145
-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%2C1H3,0.127592235803604,248.555068969727,9.55692577362061,-301.850677490234,0.161840945482254,0.457701236009598,-35.026294708252,0.427533090114594,0.872407793998718,-0.555842339992523,294.495849609375,-0.0644991025328636,69.2890777587891,0.542298793792725,19.0142440795898,134.978057861328,45.9407768249512,-163.920288085938,0.658579409122467,-19.0210609436035,159.926239013672,54.0405387878418,0.0350137427449226,473.761840820312,194.217895507812,2.0,36.7091369628906,10.3257026672363,13.0108633041382,0.236823976039886
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,144.223510742188,1.64641845226288,-71.6144714355469,0.125589475035667,0.416619420051575,-7.97626686096191,2.74217867851257,1.0,-0.206873208284378,201.952178955078,-0.0230410937219858,0.0,0.583380579948425,12.527322769165,49.9266738891602,57.7286643981934,-24.7911911010742,0.289678782224655,-2.76118969917297,69.9109344482422,20.503589630127,0.036187756806612,346.175689697266,34.714412689209,0.0,22.9343433380127,4.33665466308594,8.74565601348877,0.123182572424412
-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%2C1-4H3,0.362184196710587,161.321060180664,3.82719564437866,-424.260040283203,0.0803022682666779,0.268546879291534,-45.2927703857422,1.2310802936554,0.637815773487091,-0.706254422664642,439.397338867188,-0.075397677719593,217.570709228516,0.731453120708466,32.6038017272949,96.9085235595703,278.076293945312,-254.860809326172,1.92365670204163,-27.2082023620605,263.954071044922,77.8965759277344,0.0542746819555759,383.147705078125,694.17578125,6.0,58.6822052001953,19.5857028961182,31.5677967071533,0.148823067545891
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.02855602838099,236.654479980469,5.72844219207764,-197.195388793945,0.164783552289009,0.317360639572144,-17.1753559112549,4.03540229797363,0.971443951129913,-0.26444485783577,509.041229248047,-0.0230326615273952,21.2941074371338,0.682639360427856,16.7231178283691,176.472229003906,272.386749267578,-147.047744750977,0.568818032741547,-12.8075895309448,379.58984375,33.8984718322754,0.0224261954426765,724.401611328125,316.298126220703,2.0,29.6158599853516,12.4703559875488,21.8641395568848,0.322016716003418
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.34322190284729,70.5615615844727,17.6485786437988,-51.9223480224609,0.275110989809036,0.227184921503067,-18.9332637786865,11.956883430481,0.65677809715271,-0.167172819375992,240.029296875,-0.0609588585793972,106.601585388184,0.772815048694611,23.4257907867432,21.9157752990723,169.467727661133,-16.1266078948975,0.568671822547913,-5.8804988861084,74.5509033203125,42.3590545654297,0.0754233077168465,203.989273071289,54.8578872680664,3.0,10.5227575302124,7.27583646774292,7.51724195480347,0.384911775588989
-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%29,0.123434118926525,147.831893920898,3.86342787742615,-217.729095458984,0.127654105424881,0.299303561449051,-23.6403541564941,5.15374565124512,0.876565873622894,-0.440818876028061,346.087738037109,-0.0478627569973469,60.9665336608887,0.700696468353271,27.9889888763428,73.0170745849609,198.255828857422,-107.540672302246,1.03199648857117,-11.6764345169067,170.939529418945,51.6293411254883,0.0566670894622803,432.953094482422,251.762359619141,5.0,34.8618965148926,13.8243103027344,17.7181053161621,0.212946712970734
-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%29,0.101013794541359,398.741241455078,10.1992378234863,-463.304840087891,0.188881888985634,0.627160429954529,-45.079231262207,3.80239319801331,0.898986220359802,-0.72870934009552,237.047012329102,-0.0709028989076614,64.2233810424805,0.372839540243149,15.9352016448975,253.514999389648,-161.694244384766,-294.563781738281,0.433209180831909,-28.6608467102051,150.711700439453,61.0144348144531,0.025063693523407,571.564880371094,175.114715576172,2.0,34.716724395752,10.1314144134521,14.1852769851685,0.296468198299408
-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%29,0.123778253793716,86.507080078125,6.8624701499939,-125.553314208984,0.145979359745979,0.163054510951042,-16.7394256591797,3.10987591743469,0.876221716403961,-0.236651539802551,444.033782958984,-0.0315516255795956,65.6694259643555,0.836945474147797,21.3798160552979,45.8955421447754,357.526702880859,-66.6111679077148,1.21471297740936,-8.88094997406006,235.578063964844,38.1192436218262,0.0402981527149677,464.871459960938,341.90966796875,4.0,38.7982406616211,11.3428659439087,27.7837600708008,0.259942978620529
-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%29,0.247459918260574,261.851501464844,10.3334798812866,-400.496032714844,0.169248566031456,0.429466009140015,-51.6723899841309,4.99795818328857,0.752540051937103,-0.656858623027802,347.862670898438,-0.0847485437989235,150.879821777344,0.570533990859985,27.0184555053711,159.654571533203,86.0111541748047,-244.188110351562,0.872618973255157,-31.5053882598877,212.096801757812,78.6908493041992,0.0443133115768433,458.834350585938,324.397308349609,3.0,44.3730659484863,16.4735355377197,24.5489330291748,0.216754674911499
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.0708639994263649,130.756225585938,3.4280948638916,-155.660064697266,0.108870349824429,0.311491012573242,-17.7765617370605,0.332364052534103,0.929135978221893,-0.370817601680756,289.019073486328,-0.0423478037118912,29.746955871582,0.688508987426758,17.7386837005615,54.8882331848145,158.262832641602,-65.3422470092773,0.819642424583435,-7.46216154098511,121.323059082031,35.5152473449707,0.0422575697302818,390.0283203125,144.430252075195,3.0,32.4683074951172,7.44626092910767,18.4716911315918,0.253031075000763
-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%29,0.205090194940567,143.353485107422,11.8592891693115,-168.733459472656,0.160922482609749,0.334080725908279,-25.0972309112549,2.98322534561157,0.794909834861755,-0.393227934837341,285.744873046875,-0.0584882944822311,88.0038604736328,0.665919303894043,18.52268409729,61.5127487182617,142.391372680664,-72.4032516479492,0.783816754817963,-10.7691812515259,122.612655639648,43.6199150085449,0.0431665256619453,341.094482421875,144.320571899414,4.0,33.5215148925781,7.94805383682251,17.078483581543,0.23630228638649
-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%29,0.189412072300911,227.607208251953,0.0,-1258.58654785156,0.0467664711177349,0.193000122904778,-56.1882438659668,0.0176489092409611,0.81058794260025,-1.06722176074982,951.703918457031,-0.0476449690759182,223.375778198242,0.806999862194061,45.6376190185547,268.419708251953,724.096740722656,-1484.26513671875,4.46242094039917,-66.2634201049805,1122.35510253906,101.825859069824,0.0386985391378403,955.935363769531,6206.22265625,14.0,128.377990722656,53.8209533691406,78.5640029907227,0.0708436220884323
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.444268971681595,214.468292236328,13.026743888855,-184.157989501953,0.354477733373642,0.75333571434021,-40.5461883544922,8.27170276641846,0.555730998516083,-0.646868526935577,70.2232360839844,-0.14242148399353,126.479614257812,0.246664300560951,15.0758457183838,61.0573043823242,-144.245056152344,-52.4282188415527,0.211803808808327,-11.5431566238403,19.9919605255127,55.6220359802246,0.0529550202190876,158.2119140625,17.1665420532227,2.0,10.8175859451294,4.29196548461914,3.98441410064697,0.382776528596878
-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%2C16-17H2,0.075347788631916,243.169479370117,4.73838949203491,-293.255432128906,0.102954588830471,0.484122574329376,-31.0980052947998,3.18631529808044,0.924652218818665,-0.583837985992432,259.119598388672,-0.0619125626981258,37.8463745117188,0.515877425670624,21.0401706695557,122.141380310059,15.9501276016235,-147.299011230469,0.622133433818817,-15.6201887130737,130.152954101562,52.1381759643555,0.0418885685503483,464.442718505859,156.960739135742,2.0,37.4415168762207,10.568247795105,12.6384840011597,0.249430686235428
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.121498301625252,29.746955871582,10.0696458816528,-15.5074377059937,0.263350993394852,0.121498301625252,-7.82979106903076,5.91907739639282,0.87850171327591,-0.0633384957909584,215.087371826172,-0.0319799557328224,29.746955871582,0.87850171327591,12.4668111801147,7.28307580947876,185.340423583984,-3.79675316810608,0.457973271608353,-1.91700160503387,52.660774230957,20.2966022491455,0.0509193763136864,215.087371826172,27.4526805877686,2.0,11.0543441772461,3.05230331420898,8.74565601348877,0.515679061412811
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0142687503248453,289.067687988281,0.0,-240.967803955078,0.168968960642815,0.41804164648056,-17.5351829528809,2.23528790473938,0.98573124408722,-0.34848091006279,402.412933349609,-0.0253588929772377,9.86656475067139,0.58195835351944,14.4659967422485,199.884704589844,113.345230102539,-166.624557495117,0.485122442245483,-12.1252384185791,278.2607421875,32.0011787414551,0.0209203213453293,681.614074707031,231.959075927734,2.0,29.6158599853516,10.0029563903809,21.8641395568848,0.308597147464752
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0830037444829941,148.224136352539,13.5780344009399,-122.231079101562,0.150490432977676,0.332322835922241,-17.1306076049805,4.54096937179565,0.916996240615845,-0.274045646190643,297.800415039062,-0.0384073182940483,37.0217056274414,0.667677164077759,22.2112216949463,66.1116027832031,149.576263427734,-54.5180625915527,0.550591170787811,-7.64067125320435,132.826293945312,39.3418273925781,0.0497982054948807,409.002838134766,109.533447265625,1.0,29.554723739624,9.90675067901611,11.3652772903442,0.366758733987808
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,218.989944458008,25.9774417877197,-99.898582458496,0.390548408031464,0.598596632480621,-33.2197113037109,9.997727394104,1.0,-0.273067116737366,146.848968505859,-0.0908041968941689,0.0,0.401403367519379,12.7210140228271,80.1150512695312,-72.140983581543,-36.5467910766602,0.18311171233654,-12.1530628204346,53.7230682373047,45.9407234191895,0.0347721725702286,365.838928222656,24.5073280334473,0.0,12.0603790283203,4.65384197235107,4.53962087631226,0.371445685625076
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,72.7290420532227,2.12895846366882,-34.4235038757324,0.0949890539050102,0.204040735960007,-7.9288067817688,2.20011615753174,1.0,-0.0965748652815819,283.714691162109,-0.0222442038357258,0.0,0.795959234237671,9.08636379241943,25.9238090515137,210.985641479492,-12.2700414657593,0.37673681974411,-2.82617354393005,101.128318786621,17.0151710510254,0.0254917200654745,356.443725585938,47.8652114868164,1.0,21.5635166168213,3.23877716064453,14.7364835739136,0.344212561845779
-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%29,0.183891728520393,162.78288269043,5.87724924087524,-308.428436279297,0.11564339697361,0.22292385995388,-32.8711929321289,3.1696949005127,0.816108286380768,-0.422378927469254,567.434509277344,-0.0450156293809414,134.280944824219,0.777076125144958,32.3659172058105,118.866882324219,404.651611328125,-225.219802856445,1.47234392166138,-24.003116607666,414.350524902344,65.2371139526367,0.0443236753344536,595.936462402344,785.079406738281,2.0,53.1894111633301,23.6341552734375,32.7525901794434,0.188812732696533
-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%2C1-4H3,0.0146571211516857,210.344223022461,1.31607580184937,-228.59098815918,0.0585708767175674,0.324082493782043,-8.24808788299561,0.78260749578476,0.985342860221863,-0.352195739746094,438.701049804688,-0.0127080306410789,9.51313495635986,0.675917506217957,19.878044128418,136.522933959961,228.356842041016,-148.365905761719,0.734551429748535,-5.35338258743286,284.736846923828,28.1261310577393,0.0306265894323587,639.532165527344,309.436981201172,2.0,46.7894477844238,12.9017505645752,28.0105533599854,0.258293598890305
-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%29,0.328180849552155,659.635803222656,1.48595154285431,-3800.16040039062,0.0515727698802948,0.615082621574402,-134.579818725586,0.0311079621315002,0.671819150447845,-3.54348993301392,412.798583984375,-0.12549002468586,351.952423095703,0.384917348623276,54.9973678588867,707.416076660156,-246.837173461914,-4075.4228515625,2.21750807762146,-144.328018188477,442.699401855469,189.577178955078,0.051282737404108,720.48193359375,2550.39038085938,20.0,103.355033874512,58.981071472168,54.0569686889648,0.0622641332447529
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,187.053497314453,36.1017227172852,-66.3063125610352,0.231378927826881,0.49403327703476,-25.7713184356689,11.6038112640381,1.0,-0.175123825669289,191.571792602539,-0.0680654942989349,0.0,0.50596672296524,11.0786876678467,70.8231887817383,4.51829767227173,-25.1052474975586,0.179353967308998,-9.7576732635498,72.5339279174805,36.8500061035156,0.0292602945119143,378.625305175781,25.7116680145264,0.0,12.3071718215942,4.19467163085938,5.21282815933228,0.476484477519989
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,231.120681762695,20.0443077087402,-118.18489074707,0.558782637119293,0.842758417129517,-29.7319259643555,0.0,1.0,-0.430949360132217,43.1224174499512,-0.108414486050606,0.0,0.157241567969322,2.53023409843445,63.3832550048828,-187.998275756836,-32.4113922119141,0.0804063826799393,-8.15377616882324,11.8260259628296,32.2621612548828,0.00922624487429857,274.243103027344,6.04730606079102,0.0,13.5735864639282,0.693899273872375,3.86641407012939,0.326859712600708
-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%29,0.275452613830566,246.365447998047,3.52914094924927,-591.53466796875,0.167336493730545,0.399609208106995,-55.880485534668,0.0,0.724547386169434,-0.959479987621307,370.150482177734,-0.0906391590833664,169.820938110352,0.600390791893005,34.070484161377,151.888229370117,123.785049438477,-364.690582275391,1.44156575202942,-34.4512100219727,228.203689575195,89.9509735107422,0.0552629381418228,446.695007324219,547.927490234375,7.0,41.1020660400391,21.0049953460693,27.6799335479736,0.14510703086853
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0582663230597973,98.0717163085938,10.0125293731689,-58.4574012756348,0.208197668194771,0.289577931165695,-9.68032264709473,4.95579671859741,0.941733658313751,-0.172608107328415,240.599533081055,-0.0285832416266203,19.7331295013428,0.710422039031982,14.4298057556152,33.2140731811523,142.527801513672,-19.7978420257568,0.423459768295288,-3.2784469127655,81.4841384887695,24.11012840271,0.0426071174442768,318.938110351562,48.5700798034668,1.0,19.4211368560791,4.88696050643921,9.17886257171631,0.507396936416626
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.411777257919312,122.400680541992,12.5401992797852,-114.760925292969,0.298696279525757,0.407701432704926,-28.6005458831787,3.21260952949524,0.588222742080688,-0.382254332304001,177.820693969727,-0.095264859497547,123.624328613281,0.592298567295074,19.6670379638672,36.7472991943359,55.4200096130371,-34.4536819458008,0.55532968044281,-8.5864953994751,53.385570526123,48.2675857543945,0.0655084550380707,176.597045898438,50.0534591674805,3.0,11.317964553833,5.90446519851685,7.38203477859497,0.34726619720459
-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,0.0384865365922451,365.000610351562,7.13542079925537,-367.298370361328,0.125786408782005,0.602276384830475,-39.454776763916,0.78325092792511,0.961513459682465,-0.606067836284637,241.034439086914,-0.0651031211018562,23.3241901397705,0.397723585367203,17.3468894958496,221.203170776367,-123.966178894043,-222.595687866211,0.400227338075638,-23.9109783172607,146.075317382812,56.8016662597656,0.0286235734820366,582.710876464844,146.994903564453,0.0,33.6535491943359,10.5128231048584,11.6644487380981,0.305923640727997
-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%29,0.231203258037567,207.569808959961,0.932173430919647,-467.510375976562,0.0840854421257973,0.311793863773346,-45.7449493408203,3.88211703300476,0.768796741962433,-0.702254712581635,458.157867431641,-0.0687142089009285,153.918411254883,0.688206136226654,54.0504302978516,138.184967041016,250.58805847168,-311.234588623047,1.55004978179932,-30.4536781311035,305.008361816406,99.7953796386719,0.0811900049448013,511.809265136719,686.9716796875,7.0,40.1554794311523,35.9828681945801,20.5645198822021,0.139427900314331
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,183.569549560547,40.5810012817383,-54.6762466430664,0.500762104988098,0.566233694553375,-27.3381233215332,26.362642288208,1.0,-0.168652877211571,140.624435424805,-0.0843264386057854,0.0,0.433766335248947,14.3933076858521,59.5121383666992,-42.9451141357422,-17.7257099151611,0.129197433590889,-8.86285495758057,45.5895919799805,41.7314300537109,0.0443972088396549,324.193969726562,13.5788745880127,0.0,7.45358610153198,4.66622352600098,3.0264139175415,0.5
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0666176527738571,36.9386405944824,16.9539222717285,-18.0019187927246,0.123332180082798,0.112655453383923,-8.81133651733398,0.0,0.933382332324982,-0.0549022443592548,290.951751708984,-0.0268728099763393,21.8432884216309,0.887344539165497,10.101185798645,12.1118259429932,254.013122558594,-5.90265655517578,0.432444274425507,-2.88915276527405,95.400291442871,18.9125232696533,0.0308065917342901,306.047119140625,46.4930000305176,1.0,17.603515625,3.31208181381226,15.0344839096069,0.77616161108017
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.173148199915886,50.223331451416,15.5029811859131,-46.2370147705078,0.227923065423965,0.141047045588493,-16.9300289154053,4.49757528305054,0.826851785182953,-0.129851877689362,305.851715087891,-0.0475462377071381,61.6537551879883,0.858952939510345,15.5685291290283,17.8832759857178,255.628387451172,-16.463846206665,0.790776252746582,-6.02836084365845,108.90616607666,32.4985580444336,0.0437226071953773,294.421295166016,100.262077331543,2.0,21.4991016387939,5.54356479644775,17.2208976745605,0.427290380001068
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.141986817121506,91.056900024414,12.516321182251,-79.1994934082031,0.239992961287498,0.199215218424797,-16.205394744873,3.25295305252075,0.858013212680817,-0.173273459076881,366.021148681641,-0.0354543291032314,64.899055480957,0.800784766674042,15.708909034729,41.6201095581055,274.964233398438,-36.2003479003906,0.69650673866272,-7.40713024139404,167.300216674805,31.9143047332764,0.0343681126832962,392.178985595703,145.514419555664,3.0,27.7506885528564,7.18019723892212,20.4293117523193,0.325070351362228
-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%2C1-2H3,0.138323605060577,158.871292114258,3.45834922790527,-247.437973022461,0.0797325149178505,0.252652674913406,-30.5116939544678,1.75149953365326,0.861676394939423,-0.393500089645386,469.941711425781,-0.0485226847231388,86.9796829223633,0.747347295284271,31.8536205291748,99.9003372192383,311.070404052734,-155.592224121094,1.16397428512573,-19.1861515045166,295.505462646484,62.3653144836426,0.0506567433476448,541.833312988281,460.2421875,2.0,39.1126861572266,20.0299701690674,20.0033111572266,0.222817689180374
-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%29,0.112721316516399,70.7209167480469,2.14908504486084,-89.1369857788086,0.149167090654373,0.158748045563698,-15.2597503662109,5.70879507064819,0.88727867603302,-0.200086817145348,374.770629882812,-0.0342537388205528,50.2163963317871,0.841251969337463,21.5963172912598,31.5055694580078,304.049713134766,-39.709774017334,1.06031811237335,-6.7980899810791,166.957153320312,36.8560676574707,0.0484775044023991,395.275146484375,210.433609008789,4.0,34.0022735595703,9.6209774017334,22.977725982666,0.234623789787292
-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%2C3-4H2,0.194385096430779,236.663269042969,7.92767715454102,-286.14404296875,0.273214757442474,0.523874640464783,-35.4461708068848,0.0,0.80561488866806,-0.633404552936554,215.09228515625,-0.0784631669521332,87.8145523071289,0.476125359535217,12.2424793243408,106.913948059082,-21.5709934234619,-129.267150878906,0.575672030448914,-16.0130062103271,97.1691360473633,47.6886520385742,0.0270997863262892,363.941009521484,117.484931945801,3.0,33.3183441162109,5.53060817718506,16.1816558837891,0.230439200997353
-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,
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.457595139741898,82.6456680297852,19.220890045166,-55.0591850280762,0.325980395078659,0.297832548618317,-27.0691452026367,14.4515542984009,0.542404890060425,-0.198418349027634,194.844711303711,-0.0975498482584953,126.978248596191,0.702167451381683,22.6488018035889,22.9333782196045,112.19905090332,-15.2783937454224,0.4677894115448,-7.51142740249634,54.0675354003906,49.717945098877,0.0816201269626617,150.512130737305,36.0202140808105,2.0,9.55117225646973,6.28482437133789,5.33082818984985,0.552758157253265
-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%2C3H2,0.0559499599039555,144.290344238281,10.0277309417725,-84.9788589477539,0.210716232657433,0.413430362939835,-17.3661231994629,6.49809551239014,0.944050014019012,-0.243487119674683,204.717269897461,-0.0497585795819759,19.5269622802734,0.586569666862488,16.5030937194824,50.3584251403809,60.426929473877,-29.6582698822021,0.345456391572952,-6.06090927124023,71.447883605957,33.8692169189453,0.0472857728600502,329.480651855469,42.0787696838379,1.0,17.8407573699951,5.75970554351807,6.31924200057983,0.51353257894516
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.0604918301105499,122.909187316895,8.87715721130371,-86.8033142089844,0.175745636224747,0.358072340488434,-11.4193115234375,3.55738592147827,0.939508199691772,-0.252884805202484,220.343185424805,-0.0332679748535156,20.7639636993408,0.641927659511566,16.4254093170166,42.1888694763184,97.4340057373047,-29.7954444885254,0.453354626893997,-3.91970586776733,75.6333236694336,27.8447208404541,0.0478522814810276,322.488403320312,53.4152374267578,1.0,24.7011375427246,5.63806104660034,9.17886257171631,0.427527099847794
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.456966459751129,138.10417175293,15.0752372741699,-115.839584350586,0.259644895792007,0.434282094240189,-32.3729133605957,9.92541980743408,0.543033540248871,-0.364268898963928,179.901504516602,-0.101799800992012,145.317932128906,0.565717875957489,20.9636573791504,43.917911529541,41.7973289489746,-36.837646484375,0.474515169858932,-10.294771194458,57.2097015380859,53.3365745544434,0.065922275185585,172.687759399414,47.9865837097168,0.0,16.164758682251,6.6665620803833,6.559241771698,0.429665774106979
-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%2C9-10H2,0.167234867811203,208.713424682617,6.55515336990356,-285.950958251953,0.181211099028587,0.37971094250679,-26.8434410095215,0.923212885856628,0.83276516199112,-0.520228683948517,340.950531005859,-0.0488360933959484,91.9229736328125,0.620289087295532,24.688045501709,114.722244262695,132.237121582031,-157.17692565918,0.849836349487305,-14.7548713684082,187.408218383789,51.5314865112305,0.0449147969484329,457.740966796875,256.761444091797,4.0,39.9655151367188,13.5701284408569,17.6744842529297,0.199459344148636
-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%29,0.233409702777863,535.802307128906,1.10458207130432,-3046.9404296875,0.0462505519390106,0.408774435520172,-92.4401245117188,0.0,0.766590297222137,-2.32457256317139,774.95068359375,-0.0705244392156601,305.942474365234,0.591225564479828,39.4221076965332,702.304504394531,239.148345947266,-3993.7861328125,3.36211490631104,-121.166168212891,1015.76892089844,131.862228393555,0.0300759226083755,1004.810546875,5776.3603515625,16.0,112.31078338623,51.6726417541504,73.4192123413086,0.0690142884850502
-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%29,0.365398794412613,153.358963012695,13.7967672348022,-194.059051513672,0.198022246360779,0.37940576672554,-38.9031715393066,1.40742230415344,0.634601235389709,-0.48009666800499,250.849334716797,-0.0962453559041023,147.697219848633,0.620594263076782,19.1727447509766,61.9889602661133,97.490379333496,-78.4402770996094,0.78529441356659,-15.7249841690063,101.395378112793,58.0759162902832,0.0474328361451626,256.511077880859,128.304809570312,5.0,24.9851379394531,7.74978256225586,12.7768630981445,0.274479508399963
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.283959329128265,143.414581298828,8.59170532226562,-167.072189331055,0.236818790435791,0.371608406305313,-31.8368892669678,0.707525014877319,0.716040670871735,-0.432908773422241,242.514755249023,-0.0824940875172615,109.588241577148,0.628391563892365,16.6081295013428,55.3478965759277,99.1001663208008,-64.4780654907227,0.732050776481628,-12.286789894104,93.5935592651367,48.4450187683105,0.0430341176688671,276.341094970703,109.032707214355,3.0,24.8323097229004,6.40956449508667,16.7896919250488,0.283540487289429
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,131.581161499023,7.34418535232544,-87.1448287963867,0.0855061486363411,0.258483916521072,-12.9056224822998,2.11477661132812,1.0,-0.171191215515137,377.468505859375,-0.0253523830324411,0.0,0.741516053676605,15.2765712738037,66.9813461303711,245.887344360352,-44.3610458374023,0.491098344326019,-6.56960248947144,192.15022277832,28.1821937561035,0.0300099831074476,509.049652099609,127.259086608887,0.0,29.60227394104,7.77653360366821,19.6777267456055,0.154963120818138
-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%2C1-6H3,0.240180745720863,212.377838134766,3.07732105255127,-682.332702636719,0.0816337987780571,0.273147940635681,-50.5616264343262,0.274698197841644,0.759819269180298,-0.877576470375061,565.141540527344,-0.0650294125080109,186.745178222656,0.726852059364319,26.9889125823975,165.127883911133,352.763732910156,-530.526916503906,2.33524823188782,-39.3126449584961,439.408508300781,77.550537109375,0.0347115620970726,590.774230957031,1411.74255371094,9.0,72.1289596557617,20.9844036102295,49.6230392456055,0.120464108884335
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.785208404064178,169.776641845703,10.0291566848755,-214.424468994141,0.2115718126297,0.516300797462463,-44.2415084838867,4.34483242034912,0.214791625738144,-0.652077555656433,159.05615234375,-0.134541049599648,258.202270507812,0.483699172735214,29.8406391143799,55.8281288146973,-10.7204885482788,-70.5097961425781,0.610902309417725,-14.548059463501,52.3028793334961,74.082145690918,0.0907471552491188,70.6305313110352,66.0574798583984,2.0,13.4013786315918,9.81258106231689,7.12262105941772,0.271101921796799
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.108181618154049,144.237365722656,27.073637008667,-64.1032028198242,0.421717315912247,0.386996120214462,-18.7430095672607,17.744234085083,0.891818404197693,-0.171992138028145,228.472717285156,-0.0502884425222874,40.3203773498535,0.613003849983215,17.1196670532227,53.758716583252,84.2353591918945,-23.8919086456299,0.272436410188675,-6.98570823669434,85.1540832519531,35.8626747131348,0.0459329336881638,332.389709472656,37.8449058532715,1.0,10.853964805603,6.38067245483398,7.74603509902954,0.671462893486023
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.237710148096085,309.73388671875,1.57872486114502,-489.342498779297,0.287396132946014,0.535580575466156,-60.9015922546387,5.43571138381958,0.762289881706238,-0.846153199672699,268.580383300781,-0.105308815836906,137.471176147461,0.464419424533844,22.8612461090088,179.12353515625,-41.1535224914551,-282.993743896484,0.733727097511292,-35.2202606201172,155.323867797852,83.7628402709961,0.039530836045742,440.843109130859,245.393112182617,4.0,31.9395160675049,13.2209844589233,28.5644836425781,0.178247466683388
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,90.0374908447266,4.71219968795776,-39.7346878051758,0.140554934740067,0.273009449243546,-5.38462972640991,2.75489544868469,1.0,-0.120482534170151,239.758758544922,-0.016327140852809,0.0,0.726990580558777,10.6135520935059,29.6940269470215,149.721267700195,-13.1043510437012,0.320830166339874,-1.77583074569702,79.0715408325195,15.9981813430786,0.0321821495890617,329.796234130859,34.8952751159668,0.0,20.7479305267334,3.50030946731567,10.9320697784424,0.139904662966728
-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%29,0.15080814063549,126.445701599121,12.526008605957,-146.837677001953,0.161911249160767,0.290859013795853,-22.1583957672119,3.55673575401306,0.849191844463348,-0.337766021490097,308.286224365234,-0.0509702488780022,65.5611114501953,0.709140956401825,20.1874809265137,54.9699821472168,181.840515136719,-63.8350257873535,0.823504567146301,-9.63296127319336,134.021865844727,42.345874786377,0.0464366190135479,369.170806884766,155.635650634766,3.0,34.4218940734863,8.77614212036133,17.7181053161621,0.252102106809616
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.447050243616104,126.791786193848,13.1293659210205,-135.340774536133,0.205584391951561,0.363414257764816,-33.6865196228027,3.8293719291687,0.552949786186218,-0.387917637825012,222.098724365234,-0.096553273499012,155.971588134766,0.636585772037506,26.0451393127441,44.2364501953125,95.3069381713867,-47.2191123962402,0.679507851600647,-11.7529067993164,77.4881362915039,59.7316589355469,0.0746513232588768,192.918914794922,82.7128067016602,3.0,14.4115514755249,9.08690166473389,8.97244930267334,0.350320219993591
-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,
-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%29,0.331003159284592,174.610855102539,2.68166565895081,-296.495697021484,0.218649342656136,0.410376787185669,-33.6075096130371,1.27210199832916,0.668996870517731,-0.696834981441498,250.878265380859,-0.0789855942130089,140.838241577148,0.589623212814331,21.6274738311768,74.2950134277344,76.2674102783203,-126.155693054199,1.00120210647583,-14.2996301651001,106.745971679688,55.2349853515625,0.0508296750485897,284.65087890625,181.258605957031,5.0,33.7275161743164,9.20225429534912,16.7164840698242,0.204258933663368
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.311384707689285,134.454833984375,13.9253196716309,-117.970169067383,0.250124216079712,0.432215422391891,-26.7131252288818,10.2918643951416,0.688615262508392,-0.379224181175232,176.62809753418,-0.0858713909983635,96.8664703369141,0.567784607410431,20.9766826629639,41.8266067504883,42.1732559204102,-36.6985054016113,0.498172044754028,-8.30999755859375,54.945987701416,47.6898078918457,0.0674311593174934,214.216461181641,48.209400177002,2.0,15.6091718673706,6.52548789978027,9.29282760620117,0.39274725317955
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,55.0778617858887,4.37881994247437,-16.4692249298096,0.138189539313316,0.196308359503746,-7.46164655685425,4.37461805343628,1.0,-0.0586995594203472,225.490234375,-0.0265947785228491,0.0,0.803691625595093,7.8989405632019,15.4530906677246,170.412368774414,-4.6207389831543,0.240317568182945,-2.09349989891052,63.2653656005859,15.3605871200562,0.0281533822417259,280.568084716797,18.9174270629883,1.0,10.5227575302124,2.21619081497192,8.17724227905273,0.565301597118378
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.159282729029655,170.462921142578,6.98157072067261,-152.026138305664,0.139150008559227,0.396521687507629,-20.3310012817383,4.25418710708618,0.840717256069183,-0.35363507270813,259.432647705078,-0.04729288443923,68.4749374389648,0.603478312492371,20.2503108978271,73.28125,88.9697418212891,-65.3553695678711,0.53820788860321,-8.74020767211914,111.528953552246,40.5813102722168,0.047105185687542,361.420623779297,99.46630859375,1.0,29.4449291229248,8.70551872253418,11.4750699996948,0.339121103286743
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.396245777606964,135.195159912109,5.73665952682495,-164.348175048828,0.192047834396362,0.385456562042236,-34.6532402038574,3.50903391838074,0.603754222393036,-0.468575090169907,215.545166015625,-0.0988002717494965,138.979370117188,0.614543437957764,23.3781394958496,47.4183921813965,80.3500061035156,-57.6435356140137,0.747061491012573,-12.1542882919312,75.6003799438477,58.031379699707,0.066653698682785,211.760955810547,91.902587890625,4.0,15.6535511016846,8.19965648651123,9.27044868469238,0.324373096227646
-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%2C1H3,0.0731409937143326,706.639953613281,0.0794287472963333,-2367.18676757812,0.0808625519275665,0.426803320646286,-78.5065612792969,1.62753176689148,0.926859021186829,-1.42975664138794,949.017150878906,-0.047417163848877,121.096412658691,0.573196649551392,50.6280403137207,1169.95349121094,242.377182006836,-3919.24975585938,1.9201625585556,-129.979949951172,1571.24694824219,129.13459777832,0.0305788200348616,1534.56066894531,5263.55078125,5.0,118.720474243164,83.8226776123047,61.6755218505859,0.0929680615663528
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0522174760699272,154.118026733398,8.77756214141846,-94.398826599121,0.202622637152672,0.452388137578964,-17.1599617004395,3.29906678199768,0.947782516479492,-0.27709224820137,186.558502197266,-0.0503702461719513,17.7892684936523,0.547611832618713,11.6022415161133,52.50439453125,32.4404792785645,-32.1594657897949,0.335417717695236,-5.84599590301514,63.5561065673828,28.7622032165527,0.0340564735233784,322.887268066406,38.9287490844727,1.0,20.9343433380127,3.95261144638062,8.50565624237061,0.49341893196106
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.361416131258011,219.428909301758,9.80192089080811,-232.404937744141,0.298995167016983,0.733255624771118,-36.63818359375,0.0,0.638583838939667,-0.776617050170898,79.8240432739258,-0.12243214994669,108.154846191406,0.266744375228882,14.6837997436523,65.6647491455078,-139.604873657227,-69.5478668212891,0.282518416643143,-10.9640846252441,23.887580871582,51.3219833374023,0.0490681864321232,191.098114013672,25.3001823425293,2.0,13.664379119873,4.39417028427124,4.53962087631226,0.342811048030853
-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%2C1-2H3,0.131393551826477,330.365325927734,2.60145163536072,-526.292785644531,0.287738502025604,0.556092858314514,-50.5051689147949,1.38432323932648,0.868606448173523,-0.885890901088715,263.717712402344,-0.0850136503577232,78.0586853027344,0.443907141685486,17.519157409668,196.264450073242,-66.6476211547852,-312.66162109375,0.707172036170959,-30.004264831543,156.670227050781,68.0243301391602,0.0294894073158503,516.024353027344,249.585525512695,4.0,39.1591377258301,10.4078340530396,25.7048625946045,0.17981643974781
-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%29,0.161421418190002,148.048141479492,4.57596397399902,-213.551818847656,0.0993306338787079,0.336686670780182,-25.289966583252,2.02380275726318,0.838578581809998,-0.485653191804886,291.672698974609,-0.0575136877596378,70.9803619384766,0.663313329219818,26.5541877746582,65.099853515625,143.624557495117,-93.9031829833984,0.956795334815979,-11.1205253601074,128.25456237793,51.8441543579102,0.0603887401521206,368.740478515625,185.000595092773,4.0,32.4751014709473,11.6764297485352,16.2648983001709,0.209673345088959
-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%2C1-6H3,0.141712859272957,224.516510009766,0.916363000869751,-847.370910644531,0.0778286159038544,0.199778765439987,-50.428108215332,0.364693135023117,0.858287155628204,-0.754005610942841,899.309204101562,-0.0448718219995499,159.260559082031,0.800221264362335,48.2215919494629,252.317428588867,674.792663574219,-952.297241210938,3.02019739151001,-56.6724052429199,1010.66680908203,98.6497039794922,0.042908426374197,964.565185546875,3814.4619140625,7.0,95.503303527832,54.1926651000977,63.8826942443848,0.099928416311741
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.269140511751175,80.9300003051758,17.9984512329102,-68.8417587280273,0.257579475641251,0.227630734443665,-23.9307861328125,5.93181133270264,0.730859458446503,-0.193630278110504,274.601959228516,-0.0673098042607307,95.6880569458008,0.772369265556335,16.5689563751221,28.7732028961182,193.671966552734,-24.4754447937012,0.657003045082092,-8.50815963745117,97.6297760009766,40.4997444152832,0.0466032810509205,259.843902587891,83.0471420288086,2.0,21.1303081512451,5.890793800354,14.21169090271,0.409587323665619
-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%29,0.181334882974625,257.576965332031,4.99684524536133,-384.844909667969,0.157428368926048,0.547285318374634,-35.332576751709,1.21792387962341,0.818665146827698,-0.81769722700119,213.067794799805,-0.075072705745697,85.3443069458008,0.452714681625366,18.5095481872559,121.227249145508,-44.5091781616211,-181.125228881836,0.676399528980255,-16.6290912628174,100.279235839844,53.8421249389648,0.0393280684947968,385.300445556641,149.826873779297,4.0,29.2555503845215,8.71142196655273,15.0844488143921,0.233011990785599
-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%29,0.139870375394821,213.520812988281,2.5776994228363,-407.205474853516,0.11506749689579,0.230855867266655,-26.9032077789307,4.71941041946411,0.860129594802856,-0.44026517868042,711.388793945312,-0.0290873926132917,129.367462158203,0.769144117832184,38.0184211730957,197.487442016602,497.867980957031,-376.628265380859,1.4668345451355,-24.88303565979,657.970336914062,64.921630859375,0.0411050133407116,795.542114257812,1254.81506347656,4.0,68.2885513305664,35.1636009216309,41.9954528808594,0.182485312223434
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.369228065013885,127.223243713379,12.7436504364014,-105.176849365234,0.281978189945221,0.466381579637527,-29.3089580535889,1.64054918289185,0.630771934986115,-0.385562747716904,145.564651489258,-0.107442297041416,100.720947265625,0.533618450164795,11.7269744873047,34.7049598693848,18.3414039611816,-28.6909713745117,0.441148191690445,-7.99512910842896,39.7082748413086,41.0359344482422,0.0429893508553505,172.066940307617,32.8272666931152,3.0,11.7579650878906,3.19897675514221,7.08403491973877,0.404590845108032
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.0926609933376312,104.468490600586,5.54895782470703,-89.7514343261719,0.164114952087402,0.301809757947922,-12.7609634399414,2.64667749404907,0.907338976860046,-0.259292125701904,241.671722412109,-0.0368664562702179,32.0736961364746,0.698190271854401,20.2645606994629,36.1607475280762,137.203231811523,-31.0665817260742,0.59983229637146,-4.41708278656006,83.6523056030273,33.0255241394043,0.0585443675518036,314.066528320312,71.8677368164062,2.0,21.1879291534424,7.01437950134277,9.61207008361816,0.315056979656219
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.29070457816124,126.555168151855,7.23567485809326,-99.1700744628906,0.340491086244583,0.34992054104805,-21.7417221069336,11.7894926071167,0.709295392036438,-0.27420175075531,235.113128662109,-0.0601150915026665,105.138633728027,0.650079429149628,19.3395214080811,45.7709922790527,108.557960510254,-35.8666725158691,0.509409725666046,-7.86329174041748,85.0329666137695,41.081241607666,0.0534730888903141,256.529663085938,66.6328048706055,1.0,22.7783432006836,6.99449157714844,11.6196556091309,0.354353904724121
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.221104368567467,43.6011428833008,43.6011428833008,-16.3926258087158,0.187773495912552,0.221104368567467,-16.3926258087158,2.78726530075073,0.778895616531372,-0.0831281170248985,153.595962524414,-0.0831281170248985,43.6011428833008,0.778895616531372,9.38456726074219,8.59801864624023,109.994827270508,-3.23257827758789,0.292839676141739,-3.23257827758789,30.2886810302734,25.777193069458,0.0475897826254368,153.595962524414,11.3875684738159,1.0,6.98917198181152,1.85060954093933,6.28882789611816,1.0
-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%29,0.0929640978574753,113.659645080566,5.97377824783325,-136.319259643555,0.156769096851349,0.256255030632019,-15.7246923446655,3.77671027183533,0.907035887241364,-0.307342976331711,329.881500244141,-0.0354526117444038,41.2334022521973,0.743744969367981,19.5475482940674,50.4127311706543,216.22184753418,-60.4631996154785,0.89202070236206,-6.97454786300659,146.316009521484,35.2722396850586,0.0440715551376343,402.307739257812,175.486114501953,3.0,35.5151023864746,8.67014217376709,17.2848987579346,0.244077041745186
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.0689466372132301,156.214874267578,3.8822340965271,-137.876861572266,0.146474212408066,0.424235582351685,-19.7859706878662,3.31807708740234,0.931053340435028,-0.374434679746628,212.011856079102,-0.053733117878437,25.3879947662354,0.575764417648315,16.2169361114502,57.5224914550781,55.7969779968262,-50.7699432373047,0.508175611495972,-7.2857232093811,78.0684280395508,36.0029067993164,0.0440406240522861,342.838745117188,68.9039993286133,2.0,21.8915500640869,5.97150897979736,10.2284488677979,0.310149908065796
-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%29,0.283801198005676,229.787796020508,7.41837596893311,-376.947509765625,0.209901332855225,0.525184988975525,-40.9969787597656,0.752526998519897,0.716198801994324,-0.86152172088623,207.749069213867,-0.0936994850635529,124.173492431641,0.474815011024475,23.581356048584,100.540634155273,-22.0387306213379,-164.928436279297,0.778894007205963,-17.9376888275146,90.8978805541992,64.5783309936523,0.0538956969976425,313.363372802734,149.110305786133,5.0,26.490758895874,10.3177127838135,13.9892416000366,0.211434304714203
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.15926468372345,112.946014404297,5.24720001220703,-91.2151489257812,0.153498813509941,0.341396361589432,-18.9902572631836,4.59099769592285,0.84073531627655,-0.275711536407471,217.889419555664,-0.0574009157717228,52.6903991699219,0.658603608608246,19.3920841217041,37.3665428161621,104.943397521973,-30.1772022247314,0.531887948513031,-6.28264951705933,72.0855407714844,38.3823394775391,0.0586154982447624,278.14501953125,58.2162437438965,2.0,18.0943431854248,6.41558837890625,7.42565584182739,0.372716456651688
-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,0.0,377.4130859375,9.07792949676514,-434.118286132812,0.199757322669029,0.792666733264923,-53.3482933044434,0.0,1.0,-0.911762535572052,98.7177734375,-0.11204544454813,0.0,0.207333296537399,6.01202249526978,179.698013305664,-278.6953125,-206.69709777832,0.238484501838684,-25.4007682800293,47.0025787353516,59.3603172302246,0.0126268286257982,476.130859375,54.0645790100098,0.0,36.1939659118652,2.86250948905945,8.40603542327881,0.143333062529564
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.290208756923676,152.651245117188,22.5789241790771,-95.0280685424805,0.286902904510498,0.456177473068237,-28.7165279388428,10.2046852111816,0.709791243076324,-0.283978462219238,181.980026245117,-0.0858154371380806,97.1129302978516,0.543822526931763,20.0784168243408,51.0818824768066,29.3287792205811,-31.7993640899658,0.338539034128189,-9.60944843292236,60.8962097167969,48.7949447631836,0.060001615434885,237.518341064453,37.9089546203613,2.0,14.8311719894409,6.7188663482666,6.28882789611816,0.465003460645676
-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,
-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%2C1-4H3,0.0737340375781059,200.801605224609,8.71026992797852,-251.7431640625,0.153807818889618,0.313224762678146,-18.3931484222412,0.725557327270508,0.926265954971313,-0.392687052488327,440.276733398438,-0.0286909528076649,47.2692947387695,0.686775267124176,20.9958038330078,128.729568481445,239.475128173828,-161.387084960938,0.861003875732422,-11.791449546814,282.251892089844,39.3889541625977,0.0327507629990578,593.80908203125,353.856628417969,3.0,46.2578582763672,13.4599552154541,26.7821407318115,0.229445099830627
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,145.099685668945,36.3754539489746,-49.8094863891602,0.198054999113083,0.609490990638733,-24.9047431945801,0.298971027135849,1.0,-0.209224656224251,92.9673156738281,-0.104612328112125,0.0,0.390509039163589,4.86687231063843,34.5434494018555,-52.1323738098145,-11.8579959869385,0.134053036570549,-5.92899799346924,22.1324520111084,29.7716159820557,0.0204432867467403,238.067016601562,7.59757661819458,0.0,10.5471715927124,1.15864169597626,5.21282815933228,0.5
-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%29,0.726505875587463,211.184646606445,5.24546909332275,-435.057037353516,0.132578030228615,0.562045335769653,-62.4715423583984,1.67609882354736,0.273494124412537,-1.15785777568817,164.55842590332,-0.166261330246925,272.979553222656,0.437954634428024,20.4021968841553,79.3511657714844,-46.6262245178223,-163.469665527344,0.902221083641052,-23.4732494354248,61.8316879272461,82.8737411499023,0.0542982667684555,102.763526916504,127.378150939941,7.0,22.4731369018555,7.66598463058472,14.6928634643555,0.160442620515823
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0932144373655319,166.924530029297,7.86263370513916,-156.606750488281,0.211747899651527,0.490531027317047,-23.8230991363525,1.47833919525146,0.906785547733307,-0.460210800170898,173.368988037109,-0.0700075030326843,31.7202682495117,0.509468972682953,9.53669929504395,56.803337097168,6.44445371627808,-53.2922630310059,0.477978140115738,-8.10684585571289,58.9963417053223,33.3597984313965,0.0280249211937189,308.5732421875,55.3497161865234,3.0,17.853551864624,3.245276927948,9.8664493560791,0.293685853481293
-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%2C1-2H3,0.0,184.446334838867,1.06663501262665,-145.361190795898,0.0791637524962425,0.365308046340942,-8.5351619720459,1.0157333612442,1.0,-0.287897348403931,320.459991455078,-0.0169044453650713,0.0,0.634691953659058,15.8543281555176,93.1281280517578,136.013656616211,-73.3937911987305,0.500197410583496,-4.30945730209351,161.802276611328,24.3894901275635,0.0314005352556705,504.906341552734,127.515525817871,0.0,45.8686866760254,8.00495052337646,17.4913120269775,0.0776126235723495
-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%29,0.0915903225541115,231.568222045898,9.82738494873047,-252.57373046875,0.173182725906372,0.514742076396942,-30.1312656402588,7.16809415817261,0.908409655094147,-0.561434209346771,218.304107666016,-0.0669773668050766,41.2039527893066,0.485257893800735,20.942211151123,104.176139831543,-13.2641229629517,-113.625930786133,0.52927553653717,-13.5552225112915,98.2089767456055,51.0734786987305,0.0465514548122883,408.668365478516,107.117485046387,2.0,29.6451377868652,9.42132186889648,14.0348634719849,0.259665191173553
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0461548827588558,159.424911499023,7.10492563247681,-115.821166992188,0.176108047366142,0.430749386548996,-18.608081817627,1.09105706214905,0.953845143318176,-0.312936663627625,210.685668945312,-0.0502770878374577,17.0824108123779,0.569250643253326,13.1622934341431,59.0048446655273,51.2607688903809,-42.8666381835938,0.413556903600693,-6.88704776763916,77.9769973754883,31.7703742980957,0.0355631373822689,353.028167724609,56.6497840881348,1.0,21.4583435058594,4.87150382995605,9.34165573120117,0.415920585393906
-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%29,0.105928711593151,221.030303955078,2.60647749900818,-427.160461425781,0.144197314977646,0.374540537595749,-30.5064277648926,0.0869777724146843,0.894071280956268,-0.723832428455353,369.106903076172,-0.0516937859356403,62.5124740600586,0.625459432601929,21.5648345947266,130.438217163086,148.076583862305,-252.083282470703,1.20875525474548,-18.0029773712158,217.823715209961,52.0712623596191,0.0365420691668987,527.624755859375,420.963409423828,7.0,44.9570655822754,12.7262105941772,32.8249320983887,0.147143453359604
-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%2C1-6H2,0.103645421564579,452.424865722656,0.836227655410767,-859.130859375,0.239105775952339,0.636101186275482,-68.7934036254883,2.10750961303711,0.896354556083679,-1.20792245864868,258.821838378906,-0.0967222824692726,73.7174606323242,0.363898813724518,17.7623977661133,321.785705566406,-193.60302734375,-611.054016113281,0.691024601459503,-48.929084777832,184.086181640625,86.5558013916016,0.0249736085534096,637.529235839844,349.569915771484,4.0,50.9798965454102,12.6334466934204,38.324104309082,0.148298472166061
-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%29,0.374359518289566,195.506729125977,5.22574806213379,-415.595672607422,0.129555895924568,0.385846018791199,-41.5472717285156,1.63789188861847,0.625640511512756,-0.820206642150879,311.189544677734,-0.0819964036345482,189.686569213867,0.614153981208801,37.1294097900391,99.0625381469727,115.682807922363,-210.580780029297,1.30552911758423,-21.0518474578857,157.678588867188,78.6766815185547,0.0732774510979652,317.009704589844,335.183013916016,6.0,34.1031036376953,18.8133335113525,19.1368980407715,0.153296291828156
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.168661057949066,142.401657104492,15.9620971679688,-100.357093811035,0.20003280043602,0.364700973033905,-24.5412673950195,4.62869167327881,0.831338942050934,-0.257021814584732,248.059768676758,-0.0628519654273987,65.8556365966797,0.635299026966095,21.6244792938232,55.602352142334,105.658111572266,-39.1855735778809,0.447724908590317,-9.58241844177246,96.857765197754,46.1657485961914,0.0553818605840206,324.605773925781,68.2601928710938,2.0,12.8143444061279,8.44352531433105,7.42565584182739,0.384097784757614
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0644278004765511,222.270645141602,4.3363823890686,-225.272552490234,0.122446238994598,0.42260354757309,-23.9200401306152,3.69475102424622,0.93557220697403,-0.428311109542847,303.684814453125,-0.0454792156815529,33.8861503601074,0.57739645242691,23.0572242736816,116.904457092285,81.4141616821289,-118.483322143555,0.58519458770752,-12.5808753967285,159.724670410156,46.9772644042969,0.0438387431204319,492.069305419922,161.881866455078,1.0,31.869930267334,12.1270732879639,12.6080703735352,0.305756390094757
-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%29,0.225986480712891,447.455749511719,4.39210271835327,-870.710388183594,0.214147239923477,0.655282616615295,-66.2338714599609,0.0,0.774013519287109,-1.27512359619141,235.388153076172,-0.0969970896840096,154.313491821289,0.344717353582382,29.4887752532959,305.542419433594,-212.067596435547,-594.559265136719,0.670790314674377,-45.2273979187012,160.733367919922,95.7226486206055,0.0431852340698242,528.530395507812,312.773284912109,2.0,38.2685508728027,20.13623046875,15.8114490509033,0.168365985155106
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,178.777572631836,42.0889625549316,-23.5506210327148,0.5,0.625608503818512,-11.7753105163574,11.1642713546753,1.0,-0.0824122950434685,106.988311767578,-0.0412061475217342,0.0,0.374391496181488,7.04686069488525,51.0885276794434,-71.7892532348633,-6.72996425628662,0.0493191219866276,-3.36498212814331,30.5736083984375,18.822172164917,0.0246595609933138,285.765869140625,4.02750492095947,0.0,7.88000011444092,2.01375246047974,0.839999973773956,0.5
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.252801090478897,188.121109008789,11.5848588943481,-202.196701049805,0.195151627063751,0.480742543935776,-42.0574645996094,5.13741302490234,0.747198879718781,-0.516712665557861,203.192520141602,-0.107477635145187,98.9245147705078,0.519257485866547,16.4200210571289,73.6143493652344,15.0714139938354,-79.1223220825195,0.55810934305191,-16.4576587677002,79.5120010375977,58.4774856567383,0.041961282491684,292.389099121094,85.4612503051758,2.0,23.1719303131104,6.42537784576416,13.5120697021484,0.367468804121017
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0514180473983288,98.4960098266602,7.46489906311035,-46.7890014648438,0.215010657906532,0.309274196624756,-12.4560251235962,6.09828090667725,0.94858193397522,-0.146915912628174,219.978698730469,-0.039111502468586,16.3753471374512,0.690725803375244,8.92040061950684,31.3684864044189,121.482696533203,-14.9011144638062,0.328118592500687,-3.96692895889282,70.0576553344727,21.3764247894287,0.0280097611248493,302.099365234375,33.2798042297363,0.0,15.7451372146606,2.84092211723328,11.3928632736206,0.455862015485764
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,112.246849060059,32.0524597167969,-41.434024810791,0.188508883118629,0.319013863801956,-15.266056060791,11.5899248123169,1.0,-0.117758572101593,239.608840942383,-0.0433872640132904,0.0,0.680986106395721,11.7283878326416,39.4946937561035,127.361999511719,-14.5787973403931,0.251374512910843,-5.3714485168457,84.3077392578125,26.9944438934326,0.0333329476416111,351.855682373047,31.1207733154297,0.0,13.8875513076782,4.12669992446899,8.07244873046875,0.456997215747833
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.24151673913002,112.046493530273,27.2592105865479,-59.9623374938965,0.392007440328598,0.392793118953705,-25.1571216583252,12.5050354003906,0.758483290672302,-0.210205540060997,173.209259033203,-0.088191457092762,68.8940353393555,0.607206881046295,14.3444757461548,31.9619083404541,61.1627578735352,-17.1046028137207,0.324950307607651,-7.17621374130249,49.408935546875,39.5015983581543,0.0502863675355911,216.361709594727,26.4414825439453,1.0,10.7059650421143,4.09184408187866,6.75603485107422,0.736854016780853
-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%29,0.431913316249847,423.678192138672,5.1333270072937,-861.822448730469,0.13060587644577,0.848227441310883,-82.7836990356445,1.15417337417603,0.568086683750153,-1.72541677951813,75.8083648681641,-0.165737599134445,215.734909057617,0.15177258849144,14.9930458068848,211.621566772461,-347.869842529297,-430.46875,0.308727294206619,-41.3493461608887,37.8652610778809,97.7767486572266,0.0300169140100479,283.751647949219,77.0233917236328,4.0,34.7951736450195,7.48882484436035,8.80882835388184,0.162827834486961
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.040815707296133,156.774826049805,1.99287176132202,-153.772369384766,0.15037402510643,0.363921880722046,-11.6616907119751,2.14897155761719,0.959184288978577,-0.356952250003815,274.017700195312,-0.0270703174173832,17.583101272583,0.636078119277954,19.4127674102783,67.5374298095703,117.242866516113,-66.2439880371094,0.623896300792694,-5.02376890182495,118.044776916504,31.0744590759277,0.0450629182159901,413.209442138672,115.784049987793,2.0,31.3215160369873,8.36287498474121,13.118483543396,0.226301282644272
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.107474446296692,140.389663696289,7.55040788650513,-128.94206237793,0.135117962956429,0.342919439077377,-17.7551574707031,4.00238609313965,0.892525553703308,-0.314957231283188,269.005798339844,-0.0433692075312138,43.9995498657227,0.6570805311203,20.0378437042236,57.4748954772949,128.616134643555,-52.7882995605469,0.60350114107132,-7.26888084411621,110.129760742188,37.7929992675781,0.0489449575543404,365.395935058594,101.149604797363,1.0,29.023136138916,8.20340251922607,11.0948629379272,0.336024343967438
-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%29,0.470562636852264,212.871475219727,5.22699594497681,-564.7119140625,0.0891048386693001,0.395383298397064,-67.2219924926758,0.0504400841891766,0.529437363147736,-1.04888486862183,325.521209716797,-0.124856807291508,253.347473144531,0.604616701602936,34.4790000915527,114.608436584473,112.649726867676,-304.036773681641,1.60394561290741,-36.1918258666992,175.258224487305,101.700988769531,0.0640406161546707,285.045196533203,464.930358886719,8.0,32.9958953857422,18.5632400512695,20.2941055297852,0.148254826664925
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0336143039166927,305.50439453125,5.12202215194702,-297.286956787109,0.135009005665779,0.709831357002258,-41.5796585083008,0.632631838321686,0.96638572216034,-0.690738379955292,124.885704040527,-0.096609227359295,14.4672632217407,0.290168613195419,9.90431880950928,131.486068725586,-180.618698120117,-127.949371337891,0.282363682985306,-17.8954734802246,53.7495727539062,51.4839744567871,0.0230124220252037,415.9228515625,52.3038177490234,0.0,26.0223789215088,4.26272106170654,7.29562091827393,0.354042232036591
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,337.448944091797,9.38847541809082,-254.301681518555,0.16666667163372,0.914204061031342,-42.3836135864258,0.74952620267868,1.0,-0.688944637775421,31.6687927246094,-0.11482410877943,0.0,0.085795909166336,3.97760272026062,124.558387756348,-305.780151367188,-93.8672637939453,0.0646558403968811,-15.6445436477661,11.6895122528076,46.3612174987793,0.0107759730890393,369.117736816406,8.80922222137451,0.0,23.6399993896484,1.46820378303528,2.51999998092651,0.16666667163372
-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%29,0.142902255058289,188.560256958008,4.0350284576416,-400.029571533203,0.102789171040058,0.280836135149002,-35.0592918395996,0.693541646003723,0.857097744941711,-0.595792353153229,482.864227294922,-0.0522162839770317,95.9480667114258,0.71916389465332,27.7936229705811,126.603973388672,294.303985595703,-268.589630126953,1.52570223808289,-23.5396671295166,324.206878662109,62.8529167175293,0.0413950122892857,575.476440429688,687.803100585938,5.0,52.3026161193848,18.661319732666,29.9773826599121,0.169479683041573
-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%29,0.234346702694893,213.641418457031,4.73219537734985,-376.252014160156,0.168795615434647,0.397728472948074,-36.7702102661133,1.08291244506836,0.765653312206268,-0.700454711914062,323.512542724609,-0.0684537589550018,125.880256652832,0.602271556854248,27.4696350097656,114.758331298828,109.871124267578,-202.105255126953,1.06068336963654,-19.7512626647949,173.77604675293,64.2398452758789,0.0511392243206501,411.273712158203,306.043579101562,5.0,34.0115165710449,14.7554235458374,21.2084846496582,0.223942279815674
-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%29,0.153020471334457,179.800811767578,8.27960395812988,-233.191711425781,0.146045953035355,0.351451188325882,-25.3122634887695,4.65886497497559,0.846979558467865,-0.455812782049179,331.794555664062,-0.0494771152734756,78.2845611572266,0.648548781871796,27.8942337036133,91.9852600097656,151.993759155273,-119.299797058105,0.841131925582886,-12.9496374130249,169.744567871094,53.2064971923828,0.054524015635252,433.310821533203,220.149307250977,4.0,35.2815170288086,14.2705602645874,17.078483581543,0.214430093765259
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.105357997119427,115.717781066895,10.4490261077881,-99.735496520996,0.159336507320404,0.297163426876068,-17.6773376464844,3.2428617477417,0.894641995429993,-0.256120890378952,273.690124511719,-0.0453954227268696,41.0272369384766,0.702836573123932,18.0935802459717,45.0614204406738,157.97233581543,-38.8377914428711,0.605764746665955,-6.88369464874268,106.577095031738,35.7709159851074,0.0464643388986588,348.380676269531,91.8572692871094,2.0,20.7615165710449,7.04578351974487,13.118483543396,0.310662299394608
-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%2C15H2,0.211699768900871,184.37483215332,5.16758584976196,-225.954940795898,0.158551320433617,0.418070822954178,-31.7137222290039,0.862616956233978,0.788300216197968,-0.512353897094727,256.638580322266,-0.0719110146164894,93.362434387207,0.581929206848145,20.0989723205566,81.311767578125,72.2637405395508,-99.649154663086,0.713165521621704,-13.9861764907837,113.181045532227,51.8126945495605,0.0455745160579681,347.650970458984,138.705581665039,3.0,33.3451385498047,8.86391639709473,11.0948629379272,0.246772617101669
-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%29,0.240578100085258,183.011627197266,3.81240010261536,-281.364837646484,0.160878926515579,0.357559025287628,-28.9956455230713,0.485199421644211,0.75942188501358,-0.549716591835022,328.824523925781,-0.0566502511501312,123.136566162109,0.642440974712372,21.288143157959,93.6719589233398,145.812896728516,-144.012680053711,0.987698435783386,-14.8410196304321,168.304275512695,50.2837867736816,0.041591715067625,388.699584960938,258.753509521484,6.0,39.3591003417969,10.8960409164429,24.4208984375,0.196721315383911
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.215713113546371,90.3791122436523,8.4144058227539,-56.7329559326172,0.418607264757156,0.29079258441925,-18.4563980102539,3.30432319641113,0.784286856651306,-0.182536885142326,220.423568725586,-0.0593830123543739,67.0442123413086,0.70920741558075,12.4138526916504,28.0900707244873,130.044448852539,-17.6327533721924,0.44518506526947,-5.73629808425903,68.5082321166992,30.8702507019043,0.0399412661790848,243.75846862793,43.0041236877441,2.0,12.6447582244873,3.85825872421265,9.43324184417725,0.456663727760315
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0918181017041206,138.19856262207,6.02239322662354,-141.859436035156,0.120897382497787,0.315861225128174,-16.7215118408203,3.61592102050781,0.90818190574646,-0.324228346347809,299.330810546875,-0.0382180288434029,40.1731147766113,0.684138774871826,24.4128456115723,60.4659309387207,161.132247924805,-62.0676689147949,0.702261567115784,-7.31615209579468,130.966033935547,41.1343574523926,0.0557970441877842,397.356262207031,134.435302734375,2.0,31.3215160369873,10.6813373565674,11.7984838485718,0.294637829065323
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0692799463868141,110.28092956543,13.920069694519,-62.8592109680176,0.138233885169029,0.332027405500412,-11.3296451568604,0.986830174922943,0.930720031261444,-0.189252853393555,221.863128662109,-0.0341106355190277,23.0109233856201,0.66797262430191,12.3265027999878,36.6291580200195,111.582206726074,-20.8783130645752,0.380738794803619,-3.76307439804077,73.6905212402344,23.6561489105225,0.0371119193732738,309.133148193359,42.0029830932617,0.0,20.216344833374,4.09417486190796,10.6616563796997,0.604933142662048
-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%29,0.119198128581047,213.45881652832,14.4907474517822,-236.603607177734,0.169619515538216,0.33342257142067,-28.6617660522461,7.65475559234619,0.880801856517792,-0.369574725627899,426.746246337891,-0.0447696633636951,76.3112487792969,0.666577458381653,28.1050987243652,136.657424926758,213.287445068359,-151.474838256836,0.738852739334106,-18.3494071960449,273.205108642578,56.7668647766113,0.0439001508057117,563.893798828125,302.828033447266,3.0,31.3283081054688,17.9930267333984,15.5316905975342,0.264376759529114
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.0747295171022415,108.219688415527,9.5033140182495,-72.6732406616211,0.393882721662521,0.340445190668106,-23.2811603546143,0.158389642834663,0.92527049779892,-0.228620633482933,209.657287597656,-0.0732395276427269,23.7547931671143,0.659554839134216,10.58371925354,34.4005470275879,101.437606811523,-23.1011486053467,0.442913711071014,-7.4005446434021,66.6452255249023,33.8648796081543,0.0332950167357922,294.122192382812,44.7545585632324,3.0,12.8267583847046,3.3643205165863,14.9512424468994,0.406947672367096
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.129163339734077,89.9109115600586,4.46714019775391,-81.8702850341797,0.115014210343361,0.242151364684105,-21.4031944274902,0.282129257917404,0.870836675167084,-0.22049605846405,281.389526367188,-0.0576438680291176,47.9584083557129,0.757848620414734,17.1391067504883,33.383960723877,191.478637695312,-30.398473739624,0.690075159072876,-7.94701528549194,104.48006439209,38.5423011779785,0.0461596734821796,323.342041015625,95.1365356445312,2.0,18.8319301605225,6.3637580871582,14.7640695571899,0.410623252391815
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.214858815073967,71.2678909301758,13.1484098434448,-63.5243225097656,0.227410063147545,0.207486420869827,-17.760591506958,3.24688982963562,0.785141170024872,-0.184942126274109,272.214294433594,-0.0517074652016163,73.800178527832,0.79251354932785,18.8418064117432,24.4792499542236,200.946395874023,-21.8194732666016,0.70640355348587,-6.1004467010498,93.5007553100586,36.6023979187012,0.0548552647233009,269.682006835938,83.3414916992188,3.0,19.8035163879395,6.47182464599609,14.0764837265015,0.317749559879303
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.193643406033516,60.6988334655762,21.6192951202393,-34.3162460327148,0.358125895261765,0.214910745620728,-13.9036722183228,1.75696194171906,0.806356608867645,-0.121500350534916,221.738586425781,-0.0492274425923824,54.6921424865723,0.785089254379272,8.92954444885254,17.1436214447021,161.039749145508,-9.69219207763672,0.44385227560997,-3.92691707611084,62.6272735595703,22.833215713501,0.0316160097718239,227.745269775391,35.406494140625,2.0,16.7031364440918,2.52203750610352,12.7768630981445,0.495842397212982
\ No newline at end of file
+SMILES,FNSA-1,RHSA,FPSA-1,PNSA-1,PPSA-1,FNSA-2,PPSA-2,FPSA-2,PPSA-3,WNSA-1,FPSA-3,FNSA-3,DPSA-1,PNSA-3,WNSA-2,apol,TPSA,DPSA-3,WNSA-3,RNCG,WPSA-1,bpol,THSA,WPSA-2,RPSA,RNCS,WPSA-3,RPCG,RPCS,nHBAcc
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.483124136924744,1.0,0.516875863075256,171.567352294922,183.553283691406,-0.167652815580368,63.6963081359863,0.179365277290344,10.4660749435425,60.9271049499512,0.0294718872755766,-0.0443260036408901,11.9859285354614,-15.74107837677,-21.1428070068359,12.5539646148682,0.0,26.2071533203125,-5.58998155593872,0.377663969993591,65.1835556030273,5.88603496551514,355.120635986328,22.619873046875,0.0,24.2228965759277,3.71671915054321,0.187073335051537,3.2416455745697,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.665242314338684,1.0,0.334757685661316,193.227020263672,97.2340927124023,-0.298972636461258,43.6988639831543,0.150446519255638,4.93859386444092,56.1249389648438,0.0170025993138552,-0.0988162085413933,-95.992935180664,-28.7022666931152,-25.2236232757568,16.8939647674561,0.0,33.6408615112305,-8.33689212799072,0.3819200694561,28.2427234649658,8.46603488922119,290.461120605469,12.6928215026855,0.0,21.4370918273926,1.43446946144104,0.173232227563858,0.0,0.0
+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%29,0.336348086595535,0.846700966358185,0.663651883602142,170.469039916992,336.354217529297,-0.444874852895737,444.882965087891,0.877787172794342,25.2741622924805,86.3976745605469,0.0498678050935268,-0.0433407947421074,165.885192871094,-21.966121673584,-114.274925231934,32.1947212219238,77.6955108642578,47.2402839660645,-11.1329412460327,0.210286468267441,170.472137451172,17.3052768707275,429.127746582031,225.477035522461,0.153299033641815,6.89330720901489,12.809534072876,0.143205851316452,5.55351591110229,5.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.368984967470169,0.945152878761292,0.631015062332153,198.106262207031,338.788970947266,-0.384819686412811,353.327850341797,0.658094584941864,18.0719013214111,106.3623046875,0.0336600169539452,-0.0442551821470261,140.682693481445,-23.7603950500488,-110.926773071289,30.2991027832031,29.4471454620361,41.8322982788086,-12.7568426132202,0.331758260726929,181.894180297852,19.1368980407715,507.448089599609,189.70002746582,0.0548470988869667,5.1964545249939,9.70271778106689,0.101118057966232,0.59148496389389,0.0
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.733700811862946,1.0,0.266299188137054,462.458526611328,167.850875854492,-0.477211534976959,109.173072814941,0.173205524682999,8.52413368225098,291.491943359375,0.0135237295180559,-0.0488625653088093,-294.607635498047,-30.7985343933105,-189.591339111328,21.7287578582764,0.0,39.3226661682129,-19.4126052856445,0.194819450378418,105.797988891602,9.0712423324585,630.309387207031,68.8128128051758,0.0,8.69408702850342,5.37284183502197,0.202244848012924,1.36747050285339,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.374725967645645,0.697008848190308,0.625274002552032,139.757278442383,233.20133972168,-0.412215083837509,256.53173828125,0.687828958034515,25.240629196167,52.1236839294434,0.0676767528057098,-0.0812453031539917,93.4440536499023,-30.3011341094971,-57.3383483886719,19.3295516967773,113.003150939941,55.5417633056641,-11.3010692596436,0.312163054943085,86.9744491577148,8.31244945526123,259.955474853516,95.6757278442383,0.30299112200737,9.4590129852295,9.41371059417725,0.199549213051796,4.86029577255249,4.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.337637603282928,0.906094670295715,0.662362396717072,159.056579589844,312.030120849609,-0.370650857686996,342.53955078125,0.727126359939575,24.297550201416,74.9294357299805,0.0515776611864567,-0.0388259999454021,152.973541259766,-18.290412902832,-82.2558288574219,34.4151000976562,44.2375526428223,42.587963104248,-8.61637020111084,0.275504916906357,146.993240356445,13.9848976135254,426.849151611328,161.365829467773,0.0939053297042847,5.73680257797241,11.446252822876,0.113046564161777,3.37860989570618,2.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,,,,,,,,,13.0711717605591,,,,,,7.24682807922363,,,,,,,,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%29,0.341224431991577,0.750871121883392,0.658775568008423,210.009384155273,405.448883056641,-0.592568695545197,704.1005859375,1.14402651786804,27.4993667602539,129.252014160156,0.0446811243891716,-0.0685494989156723,195.439483642578,-42.1893539428711,-224.458435058594,39.0143089294434,153.328414916992,69.688720703125,-25.9657859802246,0.198499113321304,249.536865234375,19.3636913299561,462.129852294922,433.344512939453,0.249128863215446,3.85536623001099,16.9247131347656,0.140928372740746,0.345696538686752,6.0
+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%29,0.387755513191223,0.830385982990265,0.612244486808777,241.208648681641,380.855072021484,-0.689892053604126,677.614868164062,1.08930134773254,27.7982959747314,150.047149658203,0.0446872152388096,-0.075014740228653,139.646438598633,-46.663948059082,-266.962890625,43.046272277832,105.510726928711,74.4622421264648,-29.0279502868652,0.185648679733276,236.916137695312,22.795726776123,516.552978515625,421.519622802734,0.169614017009735,4.42527198791504,17.2923126220703,0.155233219265938,0.673698782920837,4.0
+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%2C1-4H3,0.376943320035934,0.955994963645935,0.623056650161743,382.115814208984,631.606323242188,-0.781554281711578,1309.57250976562,1.29184567928314,21.2962093353271,387.359252929688,0.0210079345852137,-0.0271261613816023,249.490539550781,-27.4983901977539,-803.150634765625,70.7861328125,44.6088714599609,48.7946014404297,-27.8757266998291,0.150228843092918,640.273315429688,47.289867401123,969.11328125,1327.54260253906,0.0440050289034843,0.744432389736176,21.5884380340576,0.141805157065392,0.267574846744537,4.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.249850869178772,0.898113012313843,0.750149130821228,68.9289855957031,206.951538085938,-0.105158373713493,87.1027069091797,0.315726190805435,11.107048034668,19.0161647796631,0.0402603559195995,-0.0440099202096462,138.022537231445,-12.1414794921875,-8.00361061096191,11.8427581787109,28.1086387634277,23.2485275268555,-3.34959769248962,0.838823616504669,57.0938949584961,8.47524166107178,247.771881103516,24.0299396514893,0.101887002587318,23.5781898498535,3.06421804428101,0.210752800107002,6.21948623657227,1.0
+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,0.700669646263123,1.0,0.299330353736877,638.847900390625,272.919708251953,-0.523624300956726,203.958297729492,0.223695486783981,16.997673034668,582.480834960938,0.0186425484716892,-0.0310464035719633,-365.928192138672,-28.3071060180664,-435.299438476562,43.2015151977539,0.0,45.3047790527344,-25.8095016479492,0.0818469971418381,248.83935546875,13.118483543396,911.767639160156,185.96257019043,0.0,6.9909234046936,15.4979276657104,0.0842571407556534,0.803358376026154,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.301555812358856,0.890393078327179,0.698444187641144,75.1967010498047,174.165771484375,-0.123785085976124,71.4929809570312,0.286703050136566,11.0377054214478,18.7512359619141,0.0442636981606483,-0.0381404533982277,98.9690704345703,-9.51079845428467,-7.69716024398804,13.2339649200439,27.3318557739258,20.5485038757324,-2.37163615226746,0.643164932727814,43.4304084777832,6.78603506088257,222.030624389648,17.8276672363281,0.109606929123402,17.5788917541504,2.75238943099976,0.203332528471947,5.73062038421631,1.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.223924398422241,0.946421086788177,0.776075601577759,76.6861114501953,265.778167724609,-0.138750270009041,164.684127807617,0.480879694223404,14.2022075653076,26.2622547149658,0.0414706207811832,-0.0243367701768875,189.092071533203,-8.33447456359863,-16.2728805541992,22.5147228240967,18.3488655090332,22.5366821289062,-2.85425996780396,0.487739443778992,91.0195388793945,11.3652772903442,324.115417480469,56.3984336853027,0.0535789132118225,8.94946479797363,4.8637490272522,0.200294524431229,4.26698112487793,1.0
+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%2C1H3,0.338490873575211,0.989582419395447,0.661509096622467,223.813888549805,437.397094726562,-0.485305637121201,627.110778808594,0.948427617549896,22.7197227478027,147.988204956055,0.0343607775866985,-0.0315551534295082,213.583206176758,-20.864616394043,-212.17561340332,50.4314460754395,6.88822841644287,43.5843391418457,-13.7959136962891,0.239826425909996,289.211761474609,28.3665542602539,654.32275390625,414.652557373047,0.0104175945743918,1.05864751338959,15.0225305557251,0.0527256280183792,0.318364769220352,1.0
+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%2C1-4H3,0.0843495652079582,0.982082188129425,0.915650427341461,29.6287288665771,321.632446289062,-0.0527511760592461,201.144958496094,0.572636485099792,8.73460578918457,10.4074220657349,0.0248664133250713,-0.00896804314106703,292.003723144531,-3.15012526512146,-6.50867319107056,30.4042739868164,6.2938289642334,11.8847312927246,-1.10651671886444,0.588961839675903,112.976997375488,21.5937252044678,344.967346191406,70.6544189453125,0.0179178044199944,3.70682525634766,3.06812787055969,0.106841154396534,0.0,1.0
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.147237598896027,0.858614265918732,0.852762401103973,53.8219795227051,311.723083496094,-0.133782133460045,283.235931396484,0.774831771850586,12.9592657089233,19.6743583679199,0.0354518964886665,-0.0360804349184036,257.901123046875,-13.1890249252319,-17.8763961791992,24.5926876068115,51.6828498840332,26.1482906341553,-4.82118272781372,0.429684996604919,113.948837280273,19.4073123931885,313.862213134766,103.535499572754,0.141385704278946,12.6529970169067,4.73719549179077,0.23135744035244,4.59093618392944,2.0
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.433085411787033,0.81554925441742,0.566914618015289,126.312911987305,165.345291137695,-0.202149912714958,77.1777038574219,0.264616936445236,16.4842586517334,36.8401985168457,0.0565190985798836,-0.0967381373047829,39.0323829650879,-28.2144718170166,-17.1957836151123,8.50237941741943,53.796573638916,44.69873046875,-8.22898197174072,0.644758880138397,48.2243118286133,4.65762090682983,237.861633300781,22.5095100402832,0.184450745582581,34.6858215332031,4.80776929855347,0.300661385059357,14.9300680160522,1.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.883693516254425,0.957187116146088,0.116306483745575,299.247161865234,39.3851318359375,-0.543065905570984,24.2037792205811,0.0714751034975052,5.3768835067749,101.334762573242,0.0158782359212637,-0.108782470226288,-259.862030029297,-36.8372573852539,-62.2743682861328,15.0867929458618,14.4978284835815,42.2141418457031,-12.4742851257324,0.225695297122002,13.3370780944824,3.19320702552795,324.134490966797,8.19618129730225,0.042812891304493,15.020359992981,1.82078647613525,0.500237584114075,0.283172369003296,0.0
+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%29,0.424467295408249,0.90184211730957,0.575532734394073,399.816345214844,542.108642578125,-0.992215991020203,1267.20922851562,1.34533977508545,34.8815994262695,376.597015380859,0.0370322465896606,-0.0529068671166897,142.292297363281,-49.834300994873,-880.316528320312,54.5802383422852,92.457389831543,84.7158966064453,-46.9401741027832,0.168481737375259,510.625671386719,31.8037605285645,849.467590332031,1193.61608886719,0.098157912492752,6.40075731277466,32.8558502197266,0.0937473028898239,0.271678596735001,6.0
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.371660023927689,0.658787846565247,0.628340005874634,120.002708435059,202.880325317383,-0.281064003705978,153.426116943359,0.475175559520721,20.6119689941406,38.7468414306641,0.0638372600078583,-0.0984283536672592,82.8776092529297,-31.7808456420898,-29.3018932342529,10.5227575302124,110.17162322998,52.3928146362305,-10.2614965438843,0.45930016040802,65.5066146850586,5.89924192428589,212.711410522461,49.5386924743652,0.341212183237076,23.1652946472168,6.65525484085083,0.289791762828827,6.94929361343384,3.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.239731758832932,0.947391510009766,0.760268211364746,81.0639572143555,257.080444335938,-0.148497104644775,159.243408203125,0.470933139324188,12.9911231994629,27.4113235473633,0.0384188592433929,-0.0246505867689848,176.016494750977,-8.33545780181885,-16.9794025421143,22.5147228240967,17.7892684936523,21.3265819549561,-2.81858849525452,0.487908631563187,86.9303207397461,11.3652772903442,320.355133056641,53.8472671508789,0.0526084937155247,8.67953777313232,4.39287567138672,0.200358912348747,4.74261426925659,1.0
+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%2C1-5H3,0.228735640645027,0.927838504314423,0.771264374256134,80.8130722045898,272.490295410156,-0.172650307416916,205.67643737793,0.582152545452118,10.7301111221313,28.5515289306641,0.0303708147257566,-0.030341936275363,191.677230834961,-10.7199077606201,-21.5507755279541,21.1303081512451,25.4948921203613,21.4500198364258,-3.78737950325012,0.474806219339371,96.2717361450195,16.787691116333,327.808471679688,72.6661758422852,0.0721614733338356,7.92385768890381,3.79098439216614,0.165455833077431,2.87327408790588,2.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.282318741083145,0.882314383983612,0.717681288719177,119.830833435059,304.621459960938,-0.26302894949913,283.807800292969,0.668644785881042,15.7695827484131,50.8624725341797,0.0371527820825577,-0.0451931469142437,184.790618896484,-19.1823348999023,-47.3872261047363,27.2055168151855,49.9519271850586,34.9519195556641,-8.14198589324951,0.338667839765549,129.297271728516,16.9504833221436,374.500366210938,120.462867736816,0.117685616016388,8.54535961151123,6.69343566894531,0.170934543013573,0.99987292289734,0.0
+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%2C17H2,0.565478384494781,0.860533356666565,0.434521615505219,279.949890136719,215.117477416992,-0.74376255273819,282.939788818359,0.571517765522003,17.3517246246338,138.594055175781,0.0350492186844349,-0.0760483890771866,-64.8324127197266,-37.6490745544434,-182.290023803711,38.1115493774414,69.0453796386719,55.0008010864258,-18.6388282775879,0.228440493345261,106.49764251709,11.4884490966797,426.02197265625,140.074249267578,0.139466643333435,4.0234203338623,8.59027290344238,0.148967191576958,1.26021587848663,3.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.437513679265976,0.778408944606781,0.562486350536346,115.430625915527,148.402557373047,-0.296627998352051,100.614807128906,0.381357669830322,20.6088771820068,30.4544277191162,0.0781132876873016,-0.0869913399219513,32.9719314575195,-22.9512004852295,-20.6476669311523,9.52717208862305,58.463077545166,43.5600776672363,-6.05528831481934,0.418331414461136,39.1535186767578,5.99282789230347,205.370101928711,26.545524597168,0.22159107029438,15.9924993515015,5.43730545043945,0.278585582971573,9.90991687774658,2.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.470892876386642,1.0,0.52910715341568,148.8701171875,167.274230957031,-0.245068863034248,87.0552749633789,0.275365591049194,8.29984474182129,47.0644454956055,0.0262533370405436,-0.044475581496954,18.4041118621826,-14.0607032775879,-24.4939594268799,19.6915512084961,0.0,22.3605480194092,-4.44521188735962,0.243461221456528,52.8828048706055,8.90844917297363,316.144348144531,27.5220317840576,0.0,11.1560001373291,2.62394881248474,0.24844266474247,0.750065922737122,0.0
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.216424733400345,0.775266349315643,0.783575296401978,74.6146240234375,270.145538330078,-0.234013840556145,292.1005859375,0.847257375717163,15.3640756607056,25.7241497039795,0.0445645302534103,-0.0551121309399605,195.530914306641,-19.000467300415,-27.8147830963135,18.1191368103027,77.4792175292969,34.3645439147949,-6.55060434341431,0.265187621116638,93.1354217529297,24.0248622894287,267.280944824219,100.704650878906,0.224733680486679,2.43937420845032,5.29692125320435,0.419031977653503,1.20035588741302,4.0
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.306494414806366,0.825546503067017,0.693505585193634,116.57536315918,263.775329589844,-0.323514133691788,278.422821044922,0.732016086578369,18.6644248962402,44.3395195007324,0.0490716211497784,-0.0591565668582916,147.199951171875,-22.5002422332764,-46.801700592041,25.6343097686768,66.3535079956055,41.164665222168,-8.55798244476318,0.25900411605835,100.327125549316,21.3476905822754,313.997192382812,105.898307800293,0.174453496932983,6.1295747756958,7.09902667999268,0.316032499074936,0.815456986427307,4.0
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.200823083519936,1.0,0.799176931381226,70.1933898925781,279.335113525391,-0.0985153019428253,137.029968261719,0.392042338848114,11.8165235519409,24.5345897674561,0.0338070392608643,-0.0152010945603251,209.141708374023,-5.31321573257446,-12.0356302261353,22.0815162658691,0.0,17.1297397613525,-1.85712027549744,0.208656489849091,97.6355743408203,13.118483543396,349.528503417969,47.8958778381348,0.0,4.65243339538574,4.13021183013916,0.116024285554886,1.61188435554504,0.0
+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%2918,1.0,1.0,0.0,485.162445068359,0.0,-1.80262756347656,0.0,0.0,0.0,235.382583618164,0.0,-0.150055900216103,-485.162445068359,-72.8014831542969,-424.30712890625,43.7599983215332,0.0,72.8014831542969,-35.3205451965332,0.0877137333154678,0.0,5.03999996185303,485.162445068359,0.0,0.0,3.46251368522644,0.0,0.126115366816521,0.0,0.0
+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%2C1H3,0.447231948375702,0.91101336479187,0.552768051624298,271.127410888672,335.107055664062,-0.63964319229126,479.279144287109,0.790583789348602,20.163330078125,164.366775512695,0.033259954303503,-0.052639689296484,63.9796295166016,-31.9119930267334,-235.081802368164,44.2943077087402,53.9467506408691,52.0753211975098,-19.3461494445801,0.200345665216446,203.153442382812,17.0856914520264,552.287719726562,290.555541992188,0.0889866128563881,9.52267456054688,12.223705291748,0.143894895911217,0.923161268234253,3.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.627176284790039,0.822894275188446,0.372823715209961,407.318054199219,242.129425048828,-1.41132879257202,544.861511230469,0.838961601257324,24.1321125030518,264.531707763672,0.0371579118072987,-0.092862069606781,-165.18864440918,-60.3090362548828,-595.273132324219,46.8309288024902,115.020874023438,84.441146850586,-39.167552947998,0.152720645070076,157.250335693359,25.929069519043,534.426635742188,353.858917236328,0.177105739712715,3.54033875465393,15.6725397109985,0.185181498527527,3.17392110824585,4.0
+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,0.478123635053635,0.891436994075775,0.521876394748688,228.333877563477,249.228530883789,-0.582376658916473,303.571868896484,0.635669529438019,18.9072380065918,109.043678283691,0.0395911335945129,-0.0546002462506294,20.8946590423584,-26.0750255584717,-132.820236206055,29.7335510253906,51.8456153869629,44.9822616577148,-12.4524526596069,0.244399026036263,119.022178649902,14.1244487762451,425.716796875,144.974517822266,0.108563013374805,0.518266439437866,9.02938556671143,0.193092212080956,1.48775994777679,2.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.312863886356354,1.0,0.687136113643646,109.776992797852,241.100814819336,-0.181608498096466,139.952087402344,0.398862779140472,9.80260848999023,38.518310546875,0.0279373861849308,-0.0416045263409615,131.323822021484,-14.598105430603,-22.358772277832,18.3783435821533,0.0,24.4007129669189,-5.12215089797974,0.276108384132385,84.596923828125,11.9816560745239,350.877807617188,49.1060829162598,0.0,1.84597837924957,3.43951773643494,0.079826757311821,1.96371567249298,2.0
+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%2C3-4H2,0.616827189922333,0.85596251487732,0.383172810077667,316.720794677734,196.746826171875,-0.883908689022064,281.936676025391,0.549083709716797,10.9871053695679,162.625869750977,0.0213978551328182,-0.09075578302145,-119.973968505859,-46.600154876709,-233.041625976562,37.9251365661621,73.9585723876953,57.5872611999512,-23.9276695251465,0.194431900978088,101.023124694824,17.6948623657227,439.509033203125,144.765365600586,0.144037470221519,4.73984336853027,5.6415228843689,0.188113421201706,0.0,3.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.654118299484253,1.0,0.345881730318069,183.904647827148,97.244270324707,-0.332752704620361,49.4685668945312,0.175951480865479,5.25129413604736,51.70458984375,0.018677981570363,-0.11096403002739,-86.6603775024414,-31.197416305542,-26.3023414611816,15.1539649963379,0.0,36.4487113952637,-8.77112007141113,0.336679548025131,27.3401203155518,6.72603511810303,281.14892578125,13.908034324646,0.0,22.1470375061035,1.47639560699463,0.192337721586227,0.0,0.0
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.332579612731934,0.827267944812775,0.667420387268066,98.6717987060547,198.014450073242,-0.178143486380577,106.064788818359,0.35749813914299,15.9219560623169,29.274564743042,0.0536659732460976,-0.0462609715759754,99.342658996582,-13.7249946594238,-15.6806764602661,7.96075820922852,51.2472305297852,29.6469497680664,-4.07201719284058,0.506360113620758,58.7481651306152,5.23924207687378,245.439025878906,31.4679641723633,0.172732070088387,11.0509309768677,4.72382545471191,0.261896342039108,6.79019737243652,2.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.823987007141113,0.850539922714233,0.176012992858887,314.313659667969,67.1409759521484,-0.809848010540009,65.988883972168,0.172992751002312,11.1807069778442,119.89640045166,0.0293107107281685,-0.12006713449955,-247.17268371582,-45.800163269043,-117.839065551758,22.9287929534912,57.0122413635254,56.9808692932129,-17.4706840515137,0.362385421991348,25.611234664917,3.19320702552795,324.4423828125,25.1717643737793,0.149460092186928,10.0623168945312,4.26493215560913,0.221260190010071,6.47083139419556,0.0
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.441461592912674,0.841184616088867,0.558538436889648,189.817916870117,240.158172607422,-0.358212858438492,194.87028503418,0.453211903572083,10.9313344955444,81.6171722412109,0.0254231207072735,-0.0497349202632904,50.3402442932129,-21.3848266601562,-66.2261962890625,24.6571025848389,68.2868194580078,32.316162109375,-9.19496440887451,0.348448485136032,103.262268066406,18.24289894104,361.689270019531,83.789566040039,0.158815383911133,16.4927196502686,4.7002124786377,0.25725257396698,3.0419328212738,3.0
+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%2C1-2H3,0.459034293889999,1.0,0.540965735912323,298.245544433594,351.478332519531,-0.699827313423157,535.851379394531,0.824737071990967,9.51159286499023,193.777252197266,0.0146394381299615,-0.0582454800605774,53.2328071594238,-37.8434791564941,-295.425903320312,41.7276878356934,0.0,47.3550720214844,-24.5878105163574,0.177592813968658,228.363876342773,25.5923118591309,649.723876953125,348.155426025391,0.0,0.0,6.17990875244141,0.273385167121887,0.0,1.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.813345789909363,0.92471981048584,0.186654224991798,233.768005371094,53.6472778320312,-0.29312402009964,19.3340969085693,0.0672688558697701,8.87235546112061,67.1884994506836,0.0308694634586573,-0.0977080091834068,-180.120727539062,-28.0827751159668,-24.2142543792725,8.96679306030273,21.6366729736328,36.9551315307617,-8.07141876220703,0.333333343267441,15.4190464019775,2.35320711135864,265.778594970703,5.55691480636597,0.075280174612999,23.0551013946533,2.55005049705505,0.712559044361115,15.4174060821533,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.430482149124146,0.996265649795532,0.569517850875854,203.708755493164,269.501922607422,-0.306261360645294,191.733901977539,0.405176639556885,9.89863204956055,96.3971557617188,0.0209180228412151,-0.0374332405626774,65.7931671142578,-17.7138080596924,-68.5805969238281,32.4951019287109,1.76714587211609,27.6124401092529,-8.38236331939697,0.370579421520233,127.531181335449,21.1248989105225,471.443511962891,90.7305297851562,0.00373437441885471,0.654867887496948,4.68413829803467,0.136465519666672,0.459207236766815,1.0
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.330177277326584,0.602460026741028,0.669822692871094,84.7371673583984,171.904251098633,-0.25159752368927,130.992309570312,0.510409832000732,27.1770706176758,21.7470664978027,0.105895102024078,-0.0878428667783737,87.1670913696289,-22.544116973877,-16.5714244842529,7.42917203903198,102.025215148926,49.7211875915527,-5.78575420379639,0.458762109279633,44.1177520751953,3.7128279209137,154.616195678711,33.618049621582,0.39753994345665,16.5664501190186,6.97476148605347,0.287248551845551,12.7662439346313,3.0
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.37628185749054,0.821127414703369,0.62371814250946,145.244979858398,240.755493164062,-0.337574630975723,215.989547729492,0.559557735919952,14.1778011322021,56.0646286010742,0.0367300100624561,-0.056064061820507,95.5105209350586,-21.6407527923584,-50.2973937988281,24.111930847168,69.0448913574219,35.8185539245605,-8.3533411026001,0.346717715263367,92.9317321777344,13.8060703277588,316.95556640625,83.3720703125,0.178872555494308,3.71267175674438,5.47263765335083,0.288289874792099,2.38444423675537,2.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.246840685606003,0.905397653579712,0.753159284591675,111.714889526367,340.864013671875,-0.247073888778687,341.18603515625,0.753870844841003,12.6023998260498,50.5597991943359,0.0278457514941692,-0.0377502925693989,229.149124145508,-17.0849857330322,-50.6075668334961,29.3546886444092,42.815013885498,29.687385559082,-7.73230409622192,0.301293849945068,154.267868041992,21.9833126068115,409.763885498047,154.413604736328,0.0946023240685463,0.566313445568085,5.70358037948608,0.362270295619965,2.11908173561096,3.0
+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%29,0.289879977703094,0.654018878936768,0.710120022296906,111.237190246582,272.498138427734,-0.384779334068298,361.707122802734,0.942595303058624,16.8057270050049,42.6856422424316,0.0437950976192951,-0.083452433347702,161.260955810547,-32.0236473083496,-56.659839630127,23.167516708374,132.765182495117,48.8293762207031,-12.2886056900024,0.261501520872116,104.567169189453,16.0564842224121,250.970153808594,138.7998046875,0.345981121063232,8.90693092346191,6.44895124435425,0.195351764559746,1.17341792583466,5.0
+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,0.906898140907288,1.0,0.093101866543293,557.3994140625,57.2224426269531,-0.81172925233841,51.2175827026367,0.083331860601902,4.40415191650391,342.58984375,0.0071656284853816,-0.0856838077306747,-500.176971435547,-52.6631393432617,-306.638854980469,49.2367935180664,0.0,57.0672912597656,-32.3679161071777,0.110931016504765,35.1701622009277,12.7032070159912,614.621826171875,31.4794445037842,0.0,7.6140513420105,2.70688796043396,0.107774540781975,0.630421698093414,0.0
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.418223112821579,0.886135637760162,0.581776916980743,277.707458496094,386.310028076172,-0.738329648971558,681.990417480469,1.02706694602966,29.6119174957275,184.402603149414,0.0445950888097286,-0.0562187023460865,108.602577209473,-37.3302001953125,-325.543731689453,44.3478965759277,75.60791015625,66.9421157836914,-24.7879066467285,0.223086312413216,256.5166015625,22.574104309082,588.409606933594,452.853576660156,0.113864332437515,8.32275104522705,19.6628303527832,0.118845582008362,3.36525774002075,4.0
+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%2C1H3,0.416892498731613,0.827774405479431,0.583107471466064,249.267547607422,348.650482177734,-0.71163022518158,595.141967773438,0.99535709619522,24.5336990356445,149.041549682617,0.0410318747162819,-0.0613194182515144,99.382942199707,-36.6639862060547,-254.412048339844,37.2034797668457,102.976776123047,61.197681427002,-21.9220581054688,0.231047660112381,208.464416503906,22.4805183410645,494.941253662109,355.846099853516,0.172225579619408,7.27745246887207,14.6691408157349,0.122897759079933,1.26693761348724,4.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.639030039310455,1.0,0.360969990491867,227.292495727539,128.391098022461,-0.361060559749603,72.5427017211914,0.203952893614769,8.66000843048096,80.8442077636719,0.0243475064635277,-0.0658349245786667,-98.9013977050781,-23.4164009094238,-45.6780662536621,18.1111717224121,0.0,32.0764083862305,-8.32882976531982,0.226421847939491,45.6666069030762,6.048828125,355.68359375,25.8022480010986,0.0,15.0231885910034,3.08022284507751,0.267208397388458,1.45377850532532,0.0
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.415191620588303,0.889396369457245,0.58480840921402,146.824462890625,206.806137084961,-0.317240327596664,158.016784667969,0.446841388940811,19.0785083770752,51.9216194152832,0.0539503879845142,-0.0452534854412079,59.9816741943359,-16.0030174255371,-39.67236328125,18.0943431854248,39.1128273010254,35.0815238952637,-5.65915632247925,0.34882789850235,73.1329803466797,7.42565584182739,314.517761230469,55.8795700073242,0.110603630542755,8.30125427246094,6.74674415588379,0.192207485437393,4.32430791854858,2.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.414835065603256,1.0,0.585164964199066,228.118728637695,321.783508300781,-0.253134816884995,196.354217529297,0.357071131467819,9.38893699645996,125.443008422852,0.0170738287270069,-0.0291108936071396,93.6647872924805,-16.0081462860107,-76.5460662841797,29.0842742919922,0.0,25.3970832824707,-8.80291557312012,0.266992032527924,176.949478149414,21.295726776123,549.902221679688,107.975624084473,0.0,1.21885240077972,5.16299772262573,0.0736788734793663,1.49138379096985,1.0
+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%29,0.302985161542892,0.742761969566345,0.69701486825943,126.874137878418,291.872894287109,-0.397340476512909,382.767669677734,0.914078533649445,24.1564598083496,53.1281700134277,0.0576874762773514,-0.0656368583440781,164.998764038086,-27.4852390289307,-69.6732864379883,27.6455154418945,107.717651367188,51.6417007446289,-11.5093622207642,0.298197209835052,122.220916748047,13.7784843444824,311.029388427734,160.282836914062,0.257238000631332,9.18868827819824,10.1154460906982,0.167110800743103,3.53417253494263,4.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.807429075241089,0.807429075241089,0.19257090985775,197.000045776367,46.9842834472656,-0.539232552051544,31.3779335021973,0.128606349229813,15.6889667510986,48.0649261474609,0.0643031746149063,-0.134808138012886,-150.015762329102,-32.8910751342773,-32.0996284484863,5.7480001449585,46.9842834472656,48.5800399780273,-8.02490711212158,0.25,11.4634294509888,4.81199979782104,197.000045776367,7.6557240486145,0.19257090985775,11.8549556732178,3.82786202430725,0.5,18.4289093017578,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.363566845655441,0.768120765686035,0.636433184146881,120.563659667969,211.0498046875,-0.300491183996201,174.434524536133,0.526017606258392,15.8795013427734,39.9805335998535,0.047885574400425,-0.0655243545770645,90.4861450195312,-21.7287578582764,-33.044261932373,19.2583446502686,76.8942794799805,37.6082611083984,-7.20554876327515,0.436047166585922,69.9869537353516,10.6616563796997,254.719192504883,57.8448371887207,0.231879234313965,16.2056560516357,5.26585674285889,0.263501137495041,5.6135048866272,0.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.620201408863068,0.788431525230408,0.37979856133461,284.026062011719,173.931686401367,-0.738006711006165,206.969451904297,0.451940089464188,14.9245204925537,130.071929931641,0.0325892977416515,-0.0831534266471863,-110.094360351562,-38.0807571411133,-154.778671264648,30.6511726379395,96.8894271850586,53.0052757263184,-17.4393768310547,0.229636758565903,79.6533660888672,11.8088283538818,361.068328857422,94.7832641601562,0.211568489670753,7.62540006637573,6.83479976654053,0.277622014284134,0.0,3.0
+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%2C1H3,0.38398465514183,0.812914192676544,0.616015374660492,270.133331298828,433.367004394531,-0.977963387966156,1103.734375,1.56891810894012,24.2611255645752,190.038879394531,0.0344863049685955,-0.0619771778583527,163.233673095703,-43.6009635925293,-484.006500244141,52.9282379150391,131.61491394043,67.8620910644531,-30.6732921600342,0.153866082429886,304.873840332031,32.8717613220215,571.885437011719,776.477478027344,0.187085792422295,4.77630519866943,17.0677108764648,0.11800279468298,0.0,7.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.374754905700684,0.622758507728577,0.625245094299316,113.948356628418,190.112655639648,-0.349754273891449,177.429870605469,0.583533763885498,14.9217748641968,34.6472511291504,0.049074936658144,-0.0872375518083572,76.164306640625,-26.5255393981934,-32.335865020752,12.6515512466431,114.704429626465,41.4473152160645,-8.0653829574585,0.349160969257355,57.805850982666,9.56844902038574,189.356582641602,53.9495086669922,0.377241492271423,13.4438934326172,4.5371298789978,0.295053899288177,2.21769237518311,3.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.34395158290863,0.805772125720978,0.65604841709137,111.040802001953,211.797668457031,-0.118722483515739,73.1066436767578,0.226449608802795,16.9699287414551,35.8482437133789,0.0525647662580013,-0.0631359368562698,100.756866455078,-20.3827095031738,-12.3738126754761,8.38037872314453,62.7042274475098,37.3526382446289,-6.58032274246216,0.745722830295563,68.3764343261719,3.93962097167969,260.134246826172,23.6016368865967,0.194227859377861,46.7599716186523,5.47854566574097,0.416630834341049,28.2096347808838,1.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.85630202293396,1.0,0.143697962164879,233.332366943359,39.1560249328613,-0.483261704444885,22.0980529785156,0.0810972228646278,3.21209812164307,63.5803642272949,0.0117880180478096,-0.120815426111221,-194.176345825195,-32.9208030700684,-35.8821449279785,13.5735864639282,0.0,36.1329002380371,-8.97053623199463,0.25,10.6695623397827,3.86641407012939,272.488403320312,6.02146291732788,0.0,13.8313856124878,0.875259459018707,0.354643374681473,0.0,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.25762814283371,0.816957235336304,0.74237185716629,68.9787368774414,198.7666015625,-0.134891539812088,104.072212219238,0.388698488473892,12.9885444641113,18.4687366485596,0.0485108159482479,-0.0477881878614426,129.787857055664,-12.7950649261475,-9.67004585266113,11.0543441772461,49.008846282959,25.7836093902588,-3.42581915855408,0.497684478759766,53.2188339233398,8.74565601348877,218.73649597168,27.8648509979248,0.183042749762535,16.9300098419189,3.47762250900269,0.268374055624008,6.13884115219116,2.0
+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,0.429803252220154,0.687105596065521,0.570196747779846,267.235290527344,354.526641845703,-0.79392808675766,654.8779296875,1.05326151847839,33.8644638061523,166.15673828125,0.0544653236865997,-0.0746894553303719,87.2913360595703,-46.4390640258789,-306.923004150391,47.7431030273438,194.545822143555,80.3035278320312,-28.8740406036377,0.195106759667397,220.431167602539,18.178897857666,427.216125488281,407.178161621094,0.312894374132156,6.88440275192261,21.0556354522705,0.159760817885399,1.26108980178833,2.0
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.395646899938583,0.77218371629715,0.604353129863739,149.100402832031,227.75178527832,-0.408336639404297,235.056564331055,0.623736798763275,24.185733795166,56.1888084411621,0.0641783028841019,-0.0678473114967346,78.6513900756836,-25.5684070587158,-57.9909782409668,20.656343460083,85.8530654907227,49.7541389465332,-9.63551044464111,0.332759171724319,85.8287582397461,8.08565616607666,290.999114990234,88.5815811157227,0.227816298604012,10.0262460708618,9.11444664001465,0.212690487504005,5.06744575500488,3.0
+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%2C1H3,0.422433346509933,0.848669648170471,0.577566683292389,239.230499267578,327.084899902344,-0.481186866760254,372.577026367188,0.65789669752121,21.5798740386963,135.479904174805,0.0381057523190975,-0.0435743033885956,87.8543930053711,-24.6767978668213,-154.322937011719,37.7723083496094,85.7006988525391,46.2566719055176,-13.9748506546021,0.264260560274124,185.233200073242,15.8296909332275,480.614685058594,210.996109008789,0.151330336928368,5.41107940673828,12.2210140228271,0.209171205759048,4.59490442276001,1.0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.625958859920502,0.947767794132233,0.374041169881821,242.838180541992,145.10774230957,-0.443190485239029,102.738983154297,0.264828085899353,13.7004470825195,94.2080764770508,0.035315353423357,-0.0825587511062622,-97.7304306030273,-32.0283317565918,-66.7010726928711,20.8671722412109,20.2632732391357,45.7287788391113,-12.4252595901489,0.422529369592667,56.2939567565918,4.97282791137695,367.682647705078,39.8571662902832,0.0522322095930576,8.56182765960693,5.31503248214722,0.175448760390282,5.62010192871094,1.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.214187979698181,0.951884388923645,0.785812020301819,78.4027938842773,287.643859863281,-0.137351602315903,184.456405639648,0.503915011882782,13.8488893508911,28.6990814208984,0.0378336720168591,-0.0216790828853846,209.241073608398,-7.93555593490601,-18.4037628173828,25.6083087921143,17.6125545501709,21.78444480896,-2.90478372573853,0.471282511949539,105.291076660156,13.5516910552979,348.434112548828,67.5196533203125,0.0481155961751938,8.30048847198486,5.06933975219727,0.19353649020195,4.09304094314575,1.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.851413011550903,1.0,0.148587003350258,390.200897216797,68.0971298217773,-0.751287817955017,60.0889854431152,0.131113335490227,7.72364330291748,178.828308105469,0.0168528836220503,-0.107287175953388,-322.103759765625,-49.1695022583008,-157.798309326172,24.1639995574951,0.0,56.8931465148926,-22.5342864990234,0.143447697162628,31.2087802886963,3.35599994659424,458.298034667969,27.5386638641357,0.0,6.01753997802734,3.53973054885864,0.203607723116875,0.947671890258789,0.0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.296527147293091,0.878055810928345,0.703472852706909,250.581924438477,594.4736328125,-0.802512407302856,1608.86596679688,1.90385830402374,34.0553283691406,211.755645751953,0.0402995124459267,-0.0540395900607109,343.891693115234,-45.6664581298828,-573.089233398438,50.9474792480469,103.049629211426,79.7217864990234,-38.5906944274902,0.123610183596611,502.363250732422,37.1105194091797,742.005920410156,1359.58117675781,0.121944211423397,1.4116313457489,28.7786445617676,0.10874131321907,0.38985350728035,10.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.503844201564789,0.643460929393768,0.496155798435211,225.339553833008,221.901000976562,-0.922870934009552,406.447021484375,0.908788442611694,22.6488056182861,100.780982971191,0.0506412163376808,-0.122886039316654,-3.43855500221252,-54.9596176147461,-184.596435546875,27.8695163726807,159.458724975586,77.6084213256836,-24.5801696777344,0.212026298046112,99.2431259155273,15.6984844207764,287.781829833984,181.779586791992,0.356539040803909,6.39452600479126,10.1294641494751,0.114851489663124,1.50158333778381,4.0
+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%29,0.387350291013718,0.833914697170258,0.61264967918396,221.850311279297,350.887878417969,-0.399199932813644,361.6220703125,0.631391584873199,25.2892417907715,127.062141418457,0.044154979288578,-0.0453017763793468,129.037582397461,-25.9460582733154,-130.949172973633,36.9703102111816,95.1233978271484,51.2353019714355,-14.8602981567383,0.337852209806442,200.966888427734,15.5316905975342,477.614807128906,207.114776611328,0.166085302829742,12.200249671936,14.4841146469116,0.21260978281498,8.01923561096191,2.0
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.383977800607681,0.980113446712494,0.616022169589996,134.720932006836,216.135101318359,-0.302094370126724,170.044189453125,0.484655171632767,8.64627265930176,47.2676467895508,0.0246433634310961,-0.0648703649640083,81.4141693115234,-22.7601585388184,-37.187801361084,23.7235164642334,6.97732162475586,31.4064292907715,-7.98553848266602,0.471962869167328,75.8322982788086,15.8744840621948,343.878692626953,59.6610260009766,0.0198865663260221,3.29303669929504,3.0335967540741,0.0953378081321716,0.179894730448723,1.0
+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%29,0.192030608654022,0.791193425655365,0.807969391345978,72.1207504272461,303.448272705078,-0.130786165595055,206.669311523438,0.550283193588257,19.0445785522461,27.0863189697266,0.0507085993885994,-0.0403162427246571,231.327514648438,-15.1415319442749,-18.4476623535156,19.3635158538818,78.4212799072266,34.1861114501953,-5.68669033050537,0.580548107624054,113.965766906738,13.118483543396,297.147735595703,77.6185913085938,0.208806574344635,19.5589542388916,7.15255403518677,0.307953417301178,13.7749977111816,1.0
+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%2C13-14H2,0.396486163139343,0.670529067516327,0.603513836860657,184.61100769043,281.006805419922,-0.627051830291748,444.418609619141,0.954470872879028,29.6750926971436,85.9581756591797,0.0637327283620834,-0.0877384096384048,96.3957748413086,-40.8525657653809,-135.944808959961,32.9255142211914,153.407531738281,70.5276565551758,-19.0216808319092,0.226853340864182,130.841766357422,11.7984838485718,312.210266113281,206.929229736328,0.329470932483673,7.50067043304443,13.8172521591187,0.137753054499626,2.31600856781006,2.0
+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%29,0.298833847045898,0.78728836774826,0.701166152954102,148.303588867188,347.970825195312,-0.438858479261398,511.019561767578,1.02971172332764,20.4988136291504,73.5992813110352,0.0413054004311562,-0.0560125410556793,199.667221069336,-27.7975902557373,-108.085708618164,35.9614791870117,105.563339233398,48.2964057922363,-13.7952327728271,0.267105460166931,172.689010620117,22.1185188293457,390.711090087891,253.605941772461,0.21271163225174,6.1007022857666,10.1730365753174,0.143079861998558,3.18104553222656,3.0
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.342849314212799,0.802011728286743,0.657150685787201,176.699142456055,338.685119628906,-0.493386447429657,487.393859863281,0.945690214633942,29.9690074920654,91.0679626464844,0.0581488572061062,-0.0649020075798035,161.985977172852,-33.4494743347168,-131.053771972656,33.890308380127,102.040046691895,63.4184837341309,-17.2393321990967,0.215298101305962,174.552978515625,14.1476907730103,413.344207763672,251.195129394531,0.197988286614418,3.04732847213745,15.4455547332764,0.0862710773944855,1.49625849723816,3.0
+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,,,,,,,,,,,,,,,,34.1111717224121,,,,,,9.88482761383057,,,,,,,,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%2920,0.835715770721436,0.876477718353271,0.164284244179726,647.597534179688,127.304138183594,-1.5161064863205,230.947708129883,0.298034846782684,23.2145252227783,501.824401855469,0.029958026483655,-0.14434227347374,-520.293395996094,-111.851066589355,-910.380432128906,40.2019996643066,95.7176208496094,135.06559753418,-86.6735763549805,0.161628842353821,98.648193359375,5.15799999237061,679.18408203125,178.961776733398,0.123522274196148,15.2267436981201,17.9889755249023,0.125341817736626,0.189207881689072,1.0
+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%29,0.289612710475922,0.798309445381165,0.710387289524078,241.791519165039,593.087341308594,-0.753775060176849,1543.62854003906,1.84892523288727,32.958065032959,201.866638183594,0.0394764617085457,-0.0500241219997406,351.295806884766,-41.7640838623047,-525.398315429688,73.2429656982422,168.387191772461,74.7221450805664,-34.8679504394531,0.132708176970482,495.156066894531,42.9170379638672,666.491638183594,1288.74279785156,0.201690569519997,0.767213761806488,27.5159912109375,0.101643837988377,0.882251024246216,4.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.318148761987686,0.906417548656464,0.681851208209991,103.632827758789,222.104187011719,-0.190031871199608,132.663955688477,0.407273203134537,13.335412979126,33.7570495605469,0.0409392006695271,-0.0400783494114876,118.47135925293,-13.0550022125244,-20.1632556915283,19.4211368560791,30.4832668304443,26.3904151916504,-4.25249719619751,0.505981922149658,72.3475570678711,9.17886257171631,295.253753662109,43.2135620117188,0.0935824438929558,15.4239826202393,4.34383773803711,0.207780539989471,3.30030941963196,1.0
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.596525847911835,0.719246327877045,0.403474122285843,245.552368164062,166.085037231445,-0.707546949386597,196.995590209961,0.478565812110901,16.9727573394775,101.078536987305,0.0412323027849197,-0.109198041260242,-79.4673233032227,-44.9499969482422,-119.89054107666,22.7179641723633,115.568702697754,61.9227561950684,-18.5030994415283,0.276223540306091,68.366813659668,6.60403490066528,296.068695068359,81.0907516479492,0.280753642320633,8.89704895019531,6.98662185668945,0.24678273499012,0.791620433330536,3.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.438904255628586,0.561124861240387,0.561095714569092,146.635131835938,187.458541870117,-0.391917139291763,167.390060424805,0.501027345657349,22.2126350402832,48.9898719787598,0.0664862468838692,-0.0990786254405975,40.8234024047852,-33.1015434265137,-43.7452354431152,16.164758682251,146.625411987305,55.3141746520996,-11.0590162277222,0.400645881891251,62.6287117004395,6.559241771698,187.46826171875,55.9239616394043,0.438875168561935,13.246940612793,7.42110061645508,0.244030743837357,9.45810222625732,0.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.471552580595016,0.885472357273102,0.528447449207306,160.678192138672,180.064697265625,-0.448614180088043,171.305557250977,0.502741396427155,17.1074447631836,54.7499504089355,0.0502063147723675,-0.0693903937935829,19.3865146636963,-23.6442832946777,-52.086669921875,20.1315517425537,39.024471282959,40.7517280578613,-8.05662155151367,0.317841172218323,61.3557662963867,7.58844900131226,301.718414306641,58.371150970459,0.114527620375156,6.19711112976074,5.82923984527588,0.152903541922569,0.855932593345642,2.0
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.405793756246567,0.720036029815674,0.594206213951111,161.238952636719,236.103149414062,-0.517673194408417,301.198028564453,0.758032023906708,28.5124835968018,64.067024230957,0.0717580243945122,-0.0668625459074974,74.8642120361328,-26.5673027038574,-81.7306365966797,22.4231376647949,111.241477966309,55.0797882080078,-10.5563077926636,0.262751519680023,93.813720703125,9.83886337280273,286.100616455078,119.678657531738,0.279963999986649,8.68760585784912,11.3292102813721,0.173533409833908,2.45036888122559,4.0
+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%29,0.244773000478745,0.867999136447906,0.755226969718933,110.81282043457,341.903839111328,-0.297759205102921,415.916046142578,0.918711543083191,23.0469608306885,50.1668090820312,0.0509081371128559,-0.046030156314373,231.091033935547,-20.8386192321777,-61.0264549255371,23.2963447570801,59.7589836120605,43.8855819702148,-9.43399047851562,0.221707463264465,154.785568237305,14.3236560821533,392.957672119141,188.292114257812,0.132000848650932,2.22667002677917,10.4337434768677,0.12629446387291,0.786414563655853,5.0
+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%29,0.435344994068146,0.740855276584625,0.564655005931854,255.270950317383,331.093780517578,-0.943970382213593,717.919677734375,1.22435677051544,27.0608062744141,149.681884765625,0.0461501255631447,-0.072958692908287,75.8228378295898,-42.780403137207,-324.559295654297,44.2735176086426,151.953338623047,69.8412094116211,-25.0849208831787,0.155796647071838,194.141723632812,21.5064830780029,434.411407470703,420.962768554688,0.259144753217697,0.0,15.8675031661987,0.126748040318489,0.498256832361221,4.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.287025660276413,0.823848843574524,0.712974369525909,91.8097457885742,228.056259155273,-0.146987065672874,116.788581848145,0.365117222070694,12.6721038818359,29.3668174743652,0.0396169126033783,-0.0387004837393761,136.246505737305,-12.3789701461792,-15.038872718811,14.9431371688843,56.3447685241699,25.0510730743408,-3.95961165428162,0.520833790302277,72.9474487304688,9.83886337280273,263.521240234375,37.3566970825195,0.176151156425476,14.1949462890625,4.05337524414062,0.483215779066086,14.0569858551025,0.0
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.336569875478745,0.80232161283493,0.663430094718933,132.552368164062,261.28076171875,-0.406562298536301,315.6162109375,0.801395773887634,20.0975227355957,52.2035140991211,0.0510305538773537,-0.0559678934514523,128.728393554688,-22.0420112609863,-63.0596542358398,25.8787231445312,77.852294921875,42.139533996582,-8.68087387084961,0.285560727119446,102.901023864746,13.941276550293,315.980834960938,124.300117492676,0.19767838716507,3.50508379936218,7.91507053375244,0.18167807161808,4.04320526123047,2.0
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.190988004207611,0.841541588306427,0.809011995792389,71.8256301879883,304.248382568359,-0.187831342220306,299.219757080078,0.795640587806702,14.5325727462769,27.0117530822754,0.0386428534984589,-0.0432297401130199,232.422760009766,-16.2575817108154,-26.565299987793,25.4523086547852,59.5921020507812,30.7901554107666,-6.11405420303345,0.320646792650223,114.419914245605,19.0656909942627,316.481903076172,112.528778076172,0.158458441495895,4.32840538024902,5.46532297134399,0.294728338718414,1.05664420127869,3.0
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.330866277217865,0.864341735839844,0.669133722782135,125.349548339844,253.503036499023,-0.269654333591461,206.603668212891,0.545340538024902,15.7253284454346,47.4889984130859,0.0415077768266201,-0.0574074797332287,128.15348815918,-21.7489719390869,-38.7032890319824,25.8479309082031,51.3944931030273,37.4743003845215,-8.23965358734131,0.359598189592361,96.0402755737305,14.5320701599121,327.458099365234,78.272331237793,0.135658293962479,11.6501455307007,5.95758104324341,0.230515018105507,5.40033292770386,2.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.495340555906296,0.981256067752838,0.504659473896027,232.720993041992,237.099197387695,-0.4210304915905,201.530029296875,0.428951412439346,15.9061393737793,109.337020874023,0.0338557995855808,-0.0356555618345737,4.37821006774902,-16.7517032623291,-92.9344940185547,30.7899303436279,8.80627727508545,32.6578407287598,-7.87028837203979,0.30444672703743,111.393997192383,12.55006980896,461.013916015625,94.6828842163086,0.0187439303845167,2.68104219436646,7.47302532196045,0.157541796565056,2.15033602714539,1.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.426722079515457,0.898972511291504,0.57327789068222,141.444839477539,190.023452758789,-0.352858573198318,157.131317138672,0.474046289920807,17.769947052002,46.8844795227051,0.0536097921431065,-0.0621903538703918,48.5786094665527,-20.6141300201416,-38.7690048217773,19.607551574707,33.4874153137207,38.3840751647949,-6.83293056488037,0.364190459251404,62.9867515563965,6.75244903564453,297.980895996094,52.0840492248535,0.101027503609657,4.75174856185913,5.89017391204834,0.150138646364212,2.68034934997559,2.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.278528928756714,1.0,0.721471071243286,103.791725158691,268.850830078125,-0.13309308886528,128.468475341797,0.34474989771843,8.27704238891602,38.6772117614746,0.0222117472440004,-0.031094329431653,165.059097290039,-11.5870695114136,-18.4816341400146,20.5987224578857,0.0,19.8641128540039,-4.31783533096313,0.265893131494522,100.185256958008,13.2812767028809,372.642547607422,47.8728218078613,0.0,10.6012678146362,3.0843780040741,0.208365708589554,0.471803069114685,0.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.266856014728546,0.609617710113525,0.733143985271454,96.059211730957,263.9072265625,-0.203615352511406,201.365386962891,0.55940043926239,23.6864261627197,34.5780906677246,0.0658017620444298,-0.102068468928337,167.848022460938,-36.7412261962891,-26.3836307525635,10.8847579956055,140.524520874023,60.4276504516602,-13.2256078720093,0.515052974224091,94.9977493286133,8.47524166107178,219.441909790039,72.4847793579102,0.390382289886475,26.8426666259766,8.52631855010986,0.275024473667145,12.2290506362915,2.0
+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%2C1-4H3,0.189225688576698,0.868750154972076,0.810774326324463,127.794609069824,547.560852050781,-0.426840007305145,1235.1435546875,1.8288791179657,22.0756244659424,86.3067855834961,0.0326874144375324,-0.0387088358402252,419.766265869141,-26.1422233581543,-194.683883666992,70.2545471191406,88.6403121948242,48.217845916748,-17.655294418335,0.173713371157646,369.798248291016,45.1034507751465,586.715148925781,834.161010742188,0.131249859929085,5.23904180526733,14.9088935852051,0.117290712893009,0.0,5.0
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.549119651317596,0.56624299287796,0.450880348682404,195.847274780273,160.809555053711,-0.768746316432953,225.127151489258,0.631215035915375,22.5777168273926,69.8502731323242,0.0633037537336349,-0.120459288358688,-35.0377235412598,-42.9626274108887,-97.7876739501953,17.6551723480225,154.702392578125,65.5403442382812,-15.3229150772095,0.212510630488396,57.3538246154785,7.86482810974121,201.954437255859,80.2931365966797,0.43375700712204,3.968177318573,8.05249691009521,0.140734255313873,3.99658989906311,2.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.609168946743011,1.0,0.390831053256989,240.448867797852,154.267349243164,-0.396213889122009,100.338119506836,0.254203170537949,7.61213064193726,94.909065246582,0.0192850716412067,-0.0620265901088715,-86.181510925293,-24.4829006195068,-61.7304763793945,21.7287578582764,0.0,32.0950317382812,-9.66379737854004,0.194819450378418,60.8918228149414,9.0712423324585,394.716217041016,39.6050796508789,0.0,8.66079711914062,3.00463151931763,0.202244848012924,0.604231178760529,0.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.360846072435379,1.0,0.639153897762299,129.977279663086,230.224151611328,-0.129575490951538,82.6707229614258,0.229512482881546,10.8503665924072,46.818000793457,0.0301230512559414,-0.0284754894673824,100.246879577637,-10.2569122314453,-16.8117809295654,14.1343441009521,0.0,21.1072788238525,-3.69455432891846,0.274197518825531,82.9270706176758,8.74565601348877,360.201446533203,29.778112411499,0.0,6.08793878555298,3.90831732749939,0.171055272221565,4.66200256347656,0.0
+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%29,0.225849255919456,0.903651177883148,0.774150729179382,66.967658996582,229.547210693359,-0.0980486050248146,99.6540145874023,0.336084365844727,10.9083366394043,19.8569068908691,0.036788497120142,-0.0311846174299717,162.579544067383,-9.24670314788818,-8.62053871154785,16.3275508880615,28.5688591003418,20.1550388336182,-2.7417848110199,0.607515275478363,68.0641632080078,8.97244930267334,267.946014404297,29.5488967895508,0.0963488221168518,17.3560161590576,3.23448395729065,0.192901566624641,4.28444719314575,1.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.157739534974098,0.923076331615448,0.842260479927063,48.799243927002,260.566711425781,-0.100554779171944,166.104370117188,0.536918759346008,13.6868495941162,15.0968236923218,0.0442416183650494,-0.0260570757091045,211.767456054688,-8.06117248535156,-9.62382507324219,12.5739650726318,23.7975635528564,21.7480220794678,-2.49385213851929,0.471505552530289,80.610466003418,8.10603523254395,285.568389892578,51.387035369873,0.076923668384552,4.8187837600708,4.23424530029297,0.193905726075172,4.43972778320312,2.0
+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%2C1H3,0.175123408436775,0.911170899868011,0.824876606464386,104.666580200195,493.006713867188,-0.238611608743668,671.738464355469,1.12392246723175,24.2237358093262,62.5564155578613,0.0405300632119179,-0.0291456431150436,388.340118408203,-17.4195709228516,-85.2352523803711,40.0130653381348,53.0907897949219,41.6433067321777,-10.4112129211426,0.233708947896957,294.656921386719,24.3049335479736,544.582458496094,401.480102539062,0.0888291150331497,3.51424407958984,14.477879524231,0.198366895318031,0.823465049266815,3.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.498194456100464,0.835238516330719,0.501805543899536,218.091506958008,219.672317504883,-0.627170622348785,276.542663574219,0.631716549396515,18.0155048370361,95.4725799560547,0.0411534793674946,-0.0770235359668732,1.58080196380615,-33.7181205749512,-120.18920135498,22.9055519104004,72.1266250610352,51.7336235046387,-14.7605724334717,0.227560520172119,96.1645965576172,22.6784496307373,365.63720703125,121.060371398926,0.164761498570442,2.9875864982605,7.88653659820557,0.363705605268478,0.7212935090065,4.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.363592207431793,0.860756039619446,0.636407792568207,225.789016723633,395.206176757812,-0.439673066139221,477.902160644531,0.769574642181396,37.5225830078125,140.213897705078,0.0604233071208,-0.0498077906668186,169.417144775391,-30.9303970336914,-169.553329467773,25.6507225036621,86.4698257446289,68.4529800415039,-19.2076282501221,0.324988603591919,245.421127319336,19.4472770690918,534.525390625,296.774932861328,0.139243960380554,11.9578561782837,23.3013439178467,0.173536017537117,5.80836486816406,3.0
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.314143270254135,0.518707573413849,0.685856699943542,102.153686523438,223.028137207031,-0.453629642724991,322.057434082031,0.990391850471497,21.1354312896729,33.2185211181641,0.0649957358837128,-0.109379194676876,120.874458312988,-35.5681266784668,-47.96826171875,20.4359302520752,156.507553100586,56.7035598754883,-11.5661087036133,0.272417098283768,72.5246963500977,13.8060703277588,168.674270629883,104.727226257324,0.481292456388474,3.60753035545349,6.87285852432251,0.146140590310097,2.60897397994995,4.0
+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%29,0.375027656555176,0.798932373523712,0.624972343444824,108.679946899414,181.111862182617,-0.117002196609974,56.5037956237793,0.194980651140213,10.2747249603271,31.4945583343506,0.0354555398225784,-0.0624901913106441,72.4319229125977,-18.1091461181641,-9.82576179504395,6.98917198181152,58.2677574157715,28.3838710784912,-5.24788236618042,0.971684873104095,52.4847373962402,5.33082818984985,231.524063110352,16.3743381500244,0.201067641377449,56.6179008483887,2.97753119468689,0.373753756284714,11.1781024932861,1.0
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.649520516395569,0.975559532642365,0.350479513406754,250.730438232422,135.293472290039,-0.405660420656204,84.4980392456055,0.218893259763718,10.4838199615479,96.7879486083984,0.027158472687006,-0.06338781863451,-115.436973571777,-24.4692134857178,-60.4492683410645,22.1939659118652,9.43459510803223,34.9530334472656,-9.4457015991211,0.178326770663261,52.2265167236328,6.72603511810303,376.589324951172,32.6182632446289,0.0244404431432486,9.68077564239502,4.04700517654419,0.469980090856552,4.43407201766968,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.308811187744141,0.633933067321777,0.691188812255859,77.6002044677734,173.686676025391,-0.195015832781792,109.684020996094,0.436489254236221,18.197452545166,19.4999122619629,0.0724170431494713,-0.0860190764069557,96.0864791870117,-21.6154651641846,-12.3142938613892,8.75596523284912,91.9878158569336,39.812915802002,-5.43168306350708,0.552041709423065,43.6451835632324,5.46603488922119,159.299072265625,27.5621566772461,0.3660669028759,18.142635345459,4.57278108596802,0.346942931413651,8.03581714630127,2.0
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.276820182800293,0.614982426166534,0.723179817199707,111.442756652832,291.139007568359,-0.255482405424118,268.697540283203,0.667435944080353,31.0632076263428,44.8648223876953,0.0771599933505058,-0.0885245725512505,179.696258544922,-35.6383781433105,-41.406566619873,11.8563442230225,155.001068115234,66.7015838623047,-14.3473615646362,0.427302539348602,117.207260131836,7.42565584182739,247.580703735352,108.172729492188,0.385017603635788,19.945140838623,12.5054817199707,0.227306678891182,9.90109539031982,3.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.349846035242081,0.847785115242004,0.650153994560242,135.557189941406,251.919540405273,-0.202943339943886,146.136840820312,0.377149969339371,18.6388072967529,52.5252571105957,0.0481030382215977,-0.0548364594578743,116.362342834473,-21.2478523254395,-30.4695510864258,16.6963443756104,58.9797286987305,39.886661529541,-8.23304843902588,0.513765335083008,97.6129608154297,9.70365619659424,328.497009277344,56.6246223449707,0.152214884757996,30.3017425537109,7.2221040725708,0.245679840445518,12.3466272354126,1.0
+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%2C1H2,0.353017687797546,0.921850919723511,0.646982312202454,480.307952880859,880.269653320312,-1.21396386623383,3027.08764648438,2.22485494613647,45.9669990539551,653.496276855469,0.0337849147617817,-0.0447380989789963,399.961669921875,-60.8696556091309,-2247.25512695312,111.224098205566,106.327903747559,106.836654663086,-82.8178939819336,0.0869698524475098,1197.67517089844,65.89990234375,1254.24975585938,4118.587890625,0.0781490951776505,0.414958745241165,62.5416679382324,0.0857325345277786,0.0517126470804214,9.0
+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,0.690869569778442,0.839405000209808,0.30913046002388,289.775238037109,129.660308837891,-0.474939793348312,89.1352615356445,0.212512403726578,15.6625595092773,121.542037963867,0.0373419933021069,-0.0805068463087082,-160.114944458008,-33.7674331665039,-83.5543441772461,22.512378692627,67.3592529296875,49.4299926757812,-14.1632614135742,0.518916308879852,54.3841400146484,7.14962100982666,352.076293945312,37.3864974975586,0.160595014691353,14.4973621368408,6.56943416595459,0.316302448511124,12.4691133499146,0.0
+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%29,0.368044972419739,0.764578461647034,0.631955027580261,234.719604492188,403.027496337891,-0.584617972373962,640.185668945312,1.00382375717163,18.4199485778809,149.691757202148,0.0288828406482935,-0.0559404268860817,168.307876586914,-35.6758460998535,-237.776626586914,42.7570686340332,150.139389038086,54.0957946777344,-22.7521667480469,0.206293284893036,257.029602050781,30.1849327087402,487.607696533203,408.276550292969,0.235421523451805,5.4461236000061,11.7472686767578,0.182953238487244,0.724957704544067,5.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.198491886258125,0.833146154880524,0.801508128643036,44.7879028320312,180.853073120117,-0.081221953034401,74.0042343139648,0.327973395586014,8.1896104812622,10.1059865951538,0.036294873803854,-0.0633468180894852,136.065170288086,-14.2936382293701,-4.13532257080078,10.0827579498291,37.6490592956543,22.483247756958,-3.22523045539856,0.910916030406952,40.8078651428223,8.47524166107178,187.991928100586,16.6983890533447,0.166853815317154,34.2951316833496,1.8479118347168,0.192297324538231,0.507989287376404,1.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.250522762537003,0.953979253768921,0.74947726726532,103.095039367676,308.424621582031,-0.192114666104317,236.516998291016,0.574740469455719,16.4732685089111,42.4256324768066,0.0400303304195404,-0.0295850392431021,205.329574584961,-12.1748247146606,-32.5343132019043,26.4035167694092,18.9384441375732,28.6480922698975,-5.01017951965332,0.454656660556793,126.922790527344,15.0344839096069,392.581207275391,97.3313903808594,0.0460207536816597,8.61048984527588,6.77907371520996,0.0980195105075836,0.554864645004272,0.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.311642229557037,0.964263498783112,0.688357770442963,141.519714355469,312.58984375,-0.268707126379013,269.524169921875,0.593522369861603,18.880277633667,64.2654571533203,0.0415764786303043,-0.0340115614235401,171.070129394531,-15.444974899292,-55.4115715026855,20.7615165710449,16.2282886505127,34.325252532959,-7.01371049880981,0.293639183044434,141.950042724609,13.118483543396,437.881256103516,122.393508911133,0.035736508667469,2.89720988273621,8.57371425628662,0.163795292377472,2.62340474128723,2.0
+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%2C1-2H3,0.5414999127388,0.616953015327454,0.4585000872612,567.45068359375,480.47314453125,-2.31459259986877,2053.7392578125,1.95981729030609,41.0129585266113,594.645080566406,0.0391373485326767,-0.109895318746567,-86.9775238037109,-115.161926269531,-2541.7568359375,77.0934448242188,401.404052734375,156.174880981445,-120.680923461914,0.0916309207677841,503.499267578125,27.8825531005859,646.519775390625,2152.16235351562,0.383046984672546,3.4341607093811,42.978458404541,0.0510170608758926,0.399525076150894,8.0
+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%29,0.468951344490051,0.535287857055664,0.531048655509949,268.368804931641,303.905487060547,-1.12732839584351,730.568969726562,1.27660620212555,30.5354518890381,153.58056640625,0.0533580705523491,-0.111971154808998,35.5366973876953,-64.0782165527344,-369.197631835938,38.4318962097168,265.942810058594,94.6136627197266,-36.6703147888184,0.144395083189011,173.91731262207,18.3141040802002,306.331481933594,418.085845947266,0.464712113142014,3.91482186317444,17.4746551513672,0.120889738202095,1.11773490905762,8.0
+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%2C1H3,0.447865217924118,0.905608355998993,0.55213475227356,410.040679931641,505.504150390625,-0.721503734588623,814.359130859375,0.889480352401733,33.0340995788574,375.41064453125,0.0360813550651073,-0.0460973121225834,95.4634628295898,-42.204158782959,-604.780517578125,44.261100769043,86.4197616577148,75.2382583618164,-38.6397972106934,0.230252236127853,462.811706542969,19.0188980102539,829.125061035156,745.582275390625,0.0943916216492653,3.52783942222595,30.2441997528076,0.188046604394913,2.22950720787048,3.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.267462223768234,0.997913241386414,0.732537746429443,158.548522949219,434.239898681641,-0.32581028342247,528.971252441406,0.892344057559967,21.2648582458496,93.985725402832,0.0358725972473621,-0.0261980853974819,275.691375732422,-15.5299215316772,-114.489120483398,44.271068572998,1.23700213432312,36.7947807312012,-9.20595741271973,0.22601293027401,257.412384033203,25.6889324188232,591.551391601562,313.568023681641,0.00208675139583647,0.279578477144241,12.605562210083,0.0705091059207916,0.993402481079102,3.0
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.139321029186249,0.860678970813751,0.860678970813751,28.1565246582031,173.941635131836,-0.0436872430145741,54.5433120727539,0.269885241985321,8.77567577362061,5.69038200378418,0.0434228368103504,-0.0436872430145741,145.785110473633,-8.82911109924316,-1.78434717655182,7.95396518707275,28.1565246582031,17.6047878265381,-1.78434717655182,1.0,35.1532859802246,6.12603521347046,173.941635131836,11.0231037139893,0.139321029186249,28.1565246582031,1.77354788780212,0.389146417379379,10.40793800354,1.0
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.388782948255539,1.0,0.611217021942139,126.407379150391,198.728744506836,-0.0989510342478752,50.579418182373,0.155563816428185,7.83543491363525,41.0996055603027,0.0240989364683628,-0.041547603905201,72.3213577270508,-13.5086269378662,-10.4604606628418,10.7939653396606,0.0,21.3440628051758,-4.39214277267456,0.547146081924438,64.6138916015625,5.88603496551514,325.136108398438,16.4451961517334,0.0,42.6473045349121,2.54758286476135,0.3219895362854,7.53620624542236,0.0
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.41185799241066,0.829760432243347,0.588141977787018,125.670837402344,179.460632324219,-0.205696508288383,89.6290130615234,0.29373899102211,13.8345375061035,38.3461303710938,0.0453395955264568,-0.0876990631222725,53.789794921875,-26.759744644165,-19.1514186859131,11.595965385437,51.9454498291016,40.5942802429199,-8.16524028778076,0.601967394351959,54.7590866088867,6.84403514862061,253.186019897461,27.3486328125,0.170239567756653,31.2694664001465,4.22135257720947,0.286625176668167,16.1800842285156,1.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.2035903185606,1.0,0.796409666538239,69.3397216796875,271.244842529297,-0.0855341702699661,113.957786560059,0.334594696760178,8.97875022888184,23.616039276123,0.0263627637177706,-0.0222538411617279,201.905120849609,-7.57931470870972,-9.92177963256836,18.4699306488037,0.0,16.5580654144287,-2.58139753341675,0.387785345315933,92.3818054199219,12.55006980896,340.584564208984,38.8122634887695,0.0,1.30201923847198,3.05802392959595,0.107013434171677,2.22294759750366,1.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.172560453414917,0.959477484226227,0.827439546585083,64.4657440185547,309.117797851562,-0.132828831672668,237.944183349609,0.636923611164093,12.8454561233521,24.0833396911621,0.0343844257295132,-0.0123630343005061,244.652053833008,-4.6186261177063,-18.5382099151611,28.3915157318115,15.1385498046875,17.4640827178955,-1.72544276714325,0.326152205467224,115.481315612793,25.3984832763672,358.444976806641,88.8920288085938,0.0405225269496441,2.18055653572083,4.79885101318359,0.157511442899704,0.0,3.0
+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%29,0.445780485868454,0.85163414478302,0.554219484329224,278.291381835938,345.987548828125,-0.709212779998779,550.447570800781,0.881733357906342,22.0951671600342,173.7314453125,0.0353931002318859,-0.0570455826818943,67.6961822509766,-35.6123580932617,-276.397369384766,45.841480255127,92.6216812133789,57.7075233459473,-22.2320442199707,0.226218432188034,215.992736816406,21.8785190582275,531.6572265625,343.6328125,0.14836585521698,1.69436287879944,13.7935476303101,0.182699471712112,0.344739109277725,3.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.467771142721176,1.0,0.532228827476501,151.507949829102,172.385375976562,-0.103349409997463,38.0868453979492,0.117590703070164,8.92767333984375,49.0724143981934,0.0275636222213507,-0.0530903302133083,20.877420425415,-17.1956043243408,-10.8420648574829,7.70037889480591,0.0,26.1232776641846,-5.56954145431519,0.631549954414368,55.83447265625,3.69962096214294,323.893341064453,12.3360748291016,0.0,52.8239517211914,2.89161396026611,0.369666755199432,10.6474771499634,0.0
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.400811403989792,1.0,0.599188566207886,122.285057067871,182.808685302734,-0.0881189554929733,40.190746307373,0.131732448935509,6.2110857963562,37.3084030151367,0.0203579589724541,-0.0504284016788006,60.5236320495605,-15.3853893280029,-8.20230484008789,9.03396511077881,0.0,21.5964756011963,-4.69398593902588,0.790209472179413,55.7737846374512,5.88603496551514,305.09375,12.261944770813,0.0,60.348316192627,1.89496338367462,0.226532354950905,5.99859714508057,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.420265972614288,1.0,0.579734027385712,130.579086303711,180.126754760742,-0.0812300369143486,34.8153419494629,0.112052418291569,5.58764791488647,40.5716857910156,0.0179837234318256,-0.0465219989418983,49.5476608276367,-14.4546566009521,-7.84179496765137,9.9039649963379,0.0,20.0423049926758,-4.49114608764648,0.74269026517868,55.9664306640625,6.75603485107422,310.705841064453,10.8173294067383,0.0,63.0193099975586,1.7361147403717,0.234540984034538,6.11727333068848,0.0
+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%2B1,0.366789013147354,0.502736151218414,0.633211016654968,200.908843994141,346.841613769531,-1.25645267963409,1188.12194824219,2.1690936088562,39.2907180786133,110.047912597656,0.0717310532927513,-0.132655844092369,145.932769775391,-72.6622924804688,-376.974243164062,39.2542724609375,272.376525878906,111.953010559082,-39.8008079528809,0.110938206315041,189.982650756836,29.5777263641357,275.373962402344,650.794372558594,0.497263878583908,2.60650014877319,21.5215091705322,0.0621478781104088,0.234536036849022,12.0
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.317662477493286,0.897829532623291,0.682337522506714,122.15673828125,262.39208984375,-0.18940657377243,156.451553344727,0.406844437122345,17.3844184875488,46.9752311706543,0.0452073104679585,-0.0413392707705498,140.235366821289,-15.8969688415527,-28.0090293884277,19.4211368560791,39.2895431518555,33.2813873291016,-6.11316108703613,0.50722873210907,100.90258026123,9.17886257171631,345.259307861328,60.1632652282715,0.102170489728451,19.928783416748,6.68515825271606,0.208133935928345,6.58421897888184,1.0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.436462551355362,1.0,0.563537418842316,142.880386352539,184.479629516602,-0.166385337710381,70.3260879516602,0.214827984571457,8.44441223144531,46.773323059082,0.025795491412282,-0.0714713260531425,41.599235534668,-23.3968544006348,-17.8306140899658,13.64075756073,0.0,31.8412666320801,-7.65919399261475,0.449470728635788,60.3912506103516,7.39924192428589,327.360015869141,23.0219497680664,0.0,30.8166656494141,2.76436305046082,0.199925646185875,2.89848756790161,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.323941737413406,0.873791456222534,0.676058292388916,144.827209472656,302.250762939453,-0.388896077871323,362.855804443359,0.81161642074585,25.1595115661621,64.7490539550781,0.0562754459679127,-0.0457137227058411,157.423553466797,-20.4375991821289,-77.732048034668,32.1235160827637,56.425048828125,45.597110748291,-9.13720035552979,0.258128225803375,135.129653930664,13.7144842147827,390.652923583984,162.224838256836,0.126208513975143,3.6020872592926,11.2482633590698,0.103372484445572,3.1192102432251,2.0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.435104757547379,0.86802726984024,0.564895272254944,156.049865722656,202.599090576172,-0.25484898686409,118.666069030762,0.33086970448494,17.3356761932373,55.9671173095703,0.0483360588550568,-0.0572540014982224,46.5492248535156,-20.5340881347656,-32.7809867858887,17.1227588653564,47.3318748474121,37.8697624206543,-7.36452865600586,0.507710754871368,72.6619491577148,7.51724195480347,311.317077636719,42.5594596862793,0.131972715258598,24.0308990478516,6.2174220085144,0.255588263273239,11.4459781646729,1.0
+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%2C1-3H2,0.739217817783356,1.0,0.260782152414322,376.377349853516,132.778854370117,-1.02612006664276,184.312438964844,0.361995875835419,7.26174306869507,191.634872436523,0.0142623083665967,-0.115431807935238,-243.598510742188,-58.7728233337402,-266.011413574219,40.3743438720703,0.0,66.0345687866211,-29.9245491027832,0.124163895845413,67.6051788330078,12.105655670166,509.156219482422,93.8438262939453,0.0,6.56985950469971,3.69736170768738,0.163230746984482,0.0,0.0
+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%2C2-3H3,0.225242853164673,0.872987151145935,0.774757146835327,140.546752929688,483.432006835938,-0.350937694311142,753.207092285156,1.20710372924805,20.6388454437256,87.6981887817383,0.0330761969089508,-0.0433923080563545,342.88525390625,-27.0758800506592,-136.637405395508,59.7962036132812,79.2533340454102,47.7147254943848,-16.8947734832764,0.189779549837112,301.651306152344,34.4417953491211,544.725402832031,469.985229492188,0.127012863755226,0.643160045146942,12.8782014846802,0.166522175073624,0.345635235309601,3.0
+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%29,0.360716819763184,0.814275979995728,0.639283180236816,136.961730957031,242.731491088867,-0.360654324293137,242.689437866211,0.639172434806824,15.7169313430786,52.0034408569336,0.0413937643170357,-0.0678681805729866,105.769760131836,-25.7690887451172,-51.9944343566895,24.8899307250977,70.5181579589844,41.4860191345215,-9.784348487854,0.344647526741028,92.1635055541992,15.8520698547363,309.175048828125,92.1475372314453,0.185724049806595,12.4947118759155,5.96761226654053,0.219496220350266,4.96738719940186,2.0
+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%2C1-6H3,0.113031208515167,0.943311095237732,0.886968791484833,99.36279296875,779.711181640625,-0.241769790649414,1667.77478027344,1.8971951007843,21.7931079864502,87.3472442626953,0.0247909836471081,-0.0166709385812283,680.348388671875,-14.6549873352051,-186.83268737793,83.0844421386719,49.8337173461914,36.4480972290039,-12.8828182220459,0.132349222898483,685.423767089844,69.9395599365234,829.240234375,1466.09741210938,0.056688878685236,0.719908714294434,19.1577529907227,0.212210521101952,0.561135411262512,4.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.267310976982117,0.867317736148834,0.732689023017883,108.02571105957,296.094268798828,-0.242044553160667,268.107208251953,0.663434684276581,12.6512336730957,43.655345916748,0.0313056372106075,-0.0459427200257778,188.068542480469,-18.566370010376,-39.5290107727051,25.0191020965576,53.6195411682129,31.2176036834717,-7.50304126739502,0.343967795372009,119.657600402832,18.178897857666,350.500427246094,108.347473144531,0.132682234048843,3.75179624557495,5.11261606216431,0.289350479841232,1.02826404571533,2.0
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.710954904556274,1.0,0.289045125246048,316.628570556641,128.72819519043,-0.89153116941452,161.424026489258,0.362460047006607,4.64049386978149,141.012664794922,0.0104197226464748,-0.0999319851398468,-187.900360107422,-44.5053863525391,-176.828643798828,38.8611373901367,0.0,49.1458778381348,-19.8207740783691,0.130952432751656,57.3299713134766,12.778862953186,445.356750488281,71.8912811279297,0.0,6.11284399032593,2.06667518615723,0.19543331861496,0.0,0.0
+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%2C1H2,0.77404510974884,0.997727632522583,0.225954920053482,449.919921875,131.338104248047,-0.928875923156738,157.609436035156,0.271152257919312,8.67315673828125,261.519561767578,0.0149213541299105,-0.113492585718632,-318.581817626953,-65.9684753417969,-313.830841064453,39.0407562255859,1.32084333896637,74.6416320800781,-38.3447074890137,0.13970097899437,76.3413314819336,9.9192419052124,579.937194824219,91.6117477416992,0.0022723872680217,8.45933437347412,5.04134225845337,0.191200703382492,0.252546161413193,0.0
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.333313256502151,0.969656229019165,0.666686713695526,123.585411071777,247.193145751953,-0.230373606085777,170.850601196289,0.460788816213608,15.7576704025269,45.8228187561035,0.0424988716840744,-0.0242188256233931,123.607727050781,-8.97982120513916,-31.6710109710693,28.2211360931396,11.250828742981,24.737491607666,-3.32952499389648,0.372646331787109,91.6539154052734,10.4988632202148,359.527709960938,63.3477401733398,0.0303437951952219,4.19257974624634,5.84260606765747,0.193317487835884,4.14400482177734,1.0
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.428356558084488,0.860599756240845,0.571643471717834,204.054977416992,272.312133789062,-0.404106706380844,256.896179199219,0.539281904697418,21.4146633148193,97.205078125,0.0449541173875332,-0.0549599714577198,68.2571640014648,-26.1811237335205,-91.702163696289,33.1967239379883,66.4057006835938,47.5957870483398,-12.4718265533447,0.381714940071106,129.720550537109,12.4452772140503,409.96142578125,122.376892089844,0.139400258660316,12.8166828155518,10.2012414932251,0.230868622660637,7.57921409606934,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.221239015460014,0.906216084957123,0.778760969638824,78.7721862792969,277.277984619141,-0.190544858574867,238.809112548828,0.670717597007751,16.337438583374,28.0468502044678,0.0458852164447308,-0.0351956710219383,198.505798339844,-12.5314245223999,-24.1556987762451,23.316722869873,33.3917846679688,28.8688640594482,-4.46181583404541,0.402958989143372,98.7248764038086,13.2812767028809,322.658386230469,85.0280227661133,0.0937839299440384,4.94607639312744,5.81694793701172,0.144185394048691,2.85794997215271,1.0
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.220728397369385,0.692467153072357,0.779271602630615,73.3408737182617,258.926635742188,-0.145476654171944,170.65217590332,0.513598740100861,19.080810546875,24.3687896728516,0.0574260540306568,-0.0499625168740749,185.585754394531,-16.6009197235107,-16.0608692169189,15.3763437271118,102.183181762695,35.6817321777344,-5.51594638824463,0.428994536399841,86.0329055786133,11.6836557388306,230.084320068359,56.7021713256836,0.307532876729965,19.1566905975342,6.33993339538574,0.316717892885208,13.7054424285889,3.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.169517010450363,0.912674844264984,0.830483019351959,50.9162254333496,249.444351196289,-0.0738108232617378,108.612663269043,0.361607581377029,10.8523740768433,15.2932271957397,0.0361311547458172,-0.0354896299540997,198.528121948242,-10.6596851348877,-6.6589527130127,13.1763439178467,26.2290344238281,21.5120601654053,-3.20174932479858,0.874144494533539,74.9232482910156,10.6616563796997,274.131561279297,32.6229629516602,0.0873251557350159,22.9279670715332,3.25962543487549,0.129341155290604,3.45930123329163,1.0
+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%2C1H3,0.432615339756012,0.859628438949585,0.567384660243988,370.957092285156,486.518524169922,-0.677669584751129,762.106201171875,0.888778805732727,36.171802520752,318.086669921875,0.0421840623021126,-0.0393230766057968,115.561424255371,-33.7185821533203,-498.266357421875,50.5798606872559,120.365211486816,69.890380859375,-28.9128608703613,0.177294686436653,417.177764892578,26.4201393127441,737.110412597656,653.487487792969,0.140371590852737,5.07439708709717,31.0164394378662,0.149024114012718,0.309316098690033,4.0
+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%29,0.585695624351501,0.849873065948486,0.414304405450821,566.083618164062,400.431427001953,-1.45091223716736,991.96728515625,1.0263340473175,32.935131072998,547.128295898438,0.0340761728584766,-0.0747969001531601,-165.652160644531,-72.2923278808594,-1355.37158203125,55.9626884460449,145.099945068359,105.227462768555,-69.8716201782227,0.11506275087595,387.022979736328,32.0613136291504,821.415100097656,958.751281738281,0.150126934051514,3.0769681930542,31.8323001861572,0.120577126741409,0.0727304071187973,9.0
+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%29,0.168062880635262,0.862971186637878,0.8319371342659,88.3106307983398,437.151184082031,-0.26216259598732,681.91552734375,1.29774510860443,22.6862411499023,46.4038619995117,0.0431739129126072,-0.0415887460112572,348.840545654297,-21.8532981872559,-72.3857421875,27.2971019744873,72.0034027099609,44.5395393371582,-11.4830732345581,0.186314940452576,229.706253051758,18.9028987884521,453.458404541016,358.320556640625,0.137028813362122,2.92479920387268,11.9207534790039,0.139759227633476,0.474685847759247,7.0
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.304672807455063,0.834683060646057,0.69532722234726,123.284713745117,281.361572265625,-0.327901899814606,302.813354492188,0.748340904712677,19.5068893432617,49.8866996765137,0.0482072606682777,-0.0533492863178253,158.076858520508,-21.587589263916,-53.6901969909668,27.2055168151855,66.894889831543,41.0944786071777,-8.73533725738525,0.356545984745026,113.851905822754,15.0344839096069,337.751373291016,122.532295227051,0.165316954255104,9.91032886505127,7.89338970184326,0.196094557642937,4.19919681549072,1.0
+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%29,0.249493107199669,0.871301174163818,0.75050687789917,128.286590576172,385.902313232422,-0.345612525939941,534.574584960938,1.03964626789093,21.0004634857178,65.9635391235352,0.0408419221639633,-0.0389076061546803,257.61572265625,-20.005859375,-91.3765716552734,37.8910675048828,66.1754989624023,41.0063209533691,-10.2867908477783,0.198432177305222,198.426681518555,22.3889331817627,448.013397216797,274.872314453125,0.12869881093502,8.95703029632568,10.7982044219971,0.16689071059227,0.251927405595779,4.0
+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%2C1-2H3,0.181138262152672,0.877361953258514,0.818861722946167,120.260162353516,543.653442382812,-0.390728920698166,1172.70153808594,1.76634657382965,25.1130104064941,79.8423538208008,0.0378257185220718,-0.0447318255901337,423.393310546875,-29.6980686187744,-172.225997924805,57.4537887573242,81.4210739135742,54.8110771179199,-19.7169513702393,0.175373822450638,360.938934326172,42.3762092590332,582.492553710938,778.572570800781,0.122638054192066,1.94283998012543,16.6728687286377,0.07382932305336,0.359884053468704,3.0
+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%2C1-4H3,0.172454908490181,0.877093315124512,0.82754510641098,114.712501525879,550.461364746094,-0.338237792253494,1079.62622070312,1.62307369709015,18.8753852844238,76.3037567138672,0.0283766184002161,-0.0330385193228722,435.748901367188,-21.9763584136963,-149.65544128418,69.9333038330078,81.7543106079102,40.8517456054688,-14.6181001663208,0.160772353410721,366.152557373047,51.6626930236816,583.419555664062,718.139221191406,0.122906677424908,0.599798440933228,12.5554132461548,0.13330814242363,0.700124323368073,4.0
+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%2C1-2H3,0.52197539806366,0.940167665481567,0.478024631738663,413.419830322266,378.609527587891,-0.560180604457855,406.3212890625,0.513012945652008,23.3190212249756,327.440612792969,0.0294421166181564,-0.0351231284439564,-34.8102874755859,-27.8185482025146,-351.407165527344,37.5086898803711,47.3889617919922,51.1375694274902,-22.0331058502197,0.281612873077393,299.869873046875,16.1713123321533,744.640380859375,321.818389892578,0.0598323307931423,8.18635940551758,18.4693489074707,0.115643985569477,1.89824509620667,2.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.273187577724457,0.836742997169495,0.726812422275543,99.6448287963867,265.103942871094,-0.193190559744835,187.474060058594,0.513981342315674,12.9804983139038,36.345329284668,0.0355875007808208,-0.0492675602436066,165.459121704102,-17.9702816009521,-25.7023963928223,15.7383441925049,59.5478019714355,30.9507808685303,-6.55463838577271,0.441959112882614,96.6963424682617,11.6196556091309,305.200988769531,68.3809356689453,0.163257017731667,4.36751317977905,4.73462104797363,0.403482526540756,3.40064716339111,2.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.569053709506989,1.0,0.430946290493011,198.113418579102,150.031967163086,-0.228723496198654,60.3033332824707,0.173213079571724,9.99117755889893,68.9722671508789,0.028698293492198,-0.0587061084806919,-48.0814552307129,-20.4382591247559,-27.7224788665771,17.5871715545654,0.0,30.4294376373291,-7.11548566818237,0.324440598487854,52.2329330444336,5.21282815933228,348.145385742188,20.994327545166,0.0,23.0271263122559,3.47838234901428,0.180951297283173,0.887745141983032,0.0
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.12122531235218,0.905188977718353,0.878774702548981,36.2268486022949,262.612152099609,-0.0836981311440468,181.316467285156,0.606736302375793,15.0011291503906,10.8259954452515,0.0501980297267437,-0.0270339194685221,226.385299682617,-8.07878971099854,-7.47464036941528,17.2415161132812,28.3332386016846,23.0799179077148,-2.41425728797913,0.392471015453339,78.4787521362305,11.7984838485718,270.505767822266,54.1844329833984,0.094811052083969,8.21860980987549,4.48292207717896,0.203650787472725,3.53205537796021,2.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,,,,,,,,,,,14.4047584533691,,,,,,8.47524166107178,,,,,,,,1.0
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.198518514633179,0.674490571022034,0.801481485366821,68.4383544921875,276.307098388672,-0.293689966201782,408.771087646484,1.18571853637695,21.2008094787598,23.5938110351562,0.0614969953894615,-0.0770387575030327,207.868743896484,-26.5587596893311,-34.9048843383789,24.0678958892822,112.217887878418,47.7595710754395,-9.1560115814209,0.266599297523499,95.255615234375,18.3781051635742,232.527572631836,140.921966552734,0.325509399175644,5.132493019104,7.30888271331787,0.141803056001663,1.42732322216034,4.0
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.406117469072342,0.969253778457642,0.593882501125336,157.238433837891,229.936309814453,-0.292069554328918,165.364440917969,0.427105456590652,13.5099067687988,60.8787498474121,0.0348935648798943,-0.0757815465331078,72.6978759765625,-29.3407001495361,-43.7824745178223,17.5363445281982,11.9041652679443,42.8506088256836,-11.359977722168,0.524487435817719,89.0255279541016,11.5016555786133,375.270568847656,64.0249328613281,0.0307462345808744,6.24358510971069,5.23069477081299,0.100713536143303,0.13302680850029,1.0
+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%2C1H3,0.323717057704926,0.747142970561981,0.676282942295074,183.902557373047,384.194030761719,-0.681745290756226,809.109252929688,1.42424595355988,29.2526836395264,104.474418640137,0.0514924451708794,-0.0703242421150208,200.291473388672,-39.9509620666504,-220.022201538086,44.4935150146484,143.647201538086,69.2036437988281,-22.6960048675537,0.170732736587524,218.259323120117,21.7404842376709,424.449401855469,459.652221679688,0.252856999635696,4.59484910964966,16.6183490753174,0.103427432477474,2.17591333389282,2.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.569568932056427,1.0,0.430431038141251,217.297058105469,164.21435546875,-0.291973561048508,84.1798858642578,0.220648407936096,10.9854068756104,82.9013061523438,0.028794439509511,-0.0598026961088181,-53.082706451416,-22.8154106140137,-42.4970321655273,18.1111717224121,0.0,33.8008193969727,-8.7043399810791,0.254386872053146,62.6496505737305,6.048828125,381.511413574219,32.1155853271484,0.0,18.003927230835,4.19105815887451,0.246834740042686,1.44384729862213,0.0
+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%29,0.636970698833466,0.967357277870178,0.363029301166534,400.61767578125,228.324401855469,-1.32245934009552,474.040252685547,0.753710508346558,14.247579574585,251.96533203125,0.0226532462984324,-0.11096452921629,-172.293273925781,-69.7902603149414,-523.122802734375,45.759895324707,20.5303974151611,84.037841796875,-43.8940353393555,0.133162572979927,143.602828979492,33.1041069030762,608.411682128906,298.143859863281,0.0326427482068539,0.0682617425918579,8.96090316772461,0.21916376054287,0.386347621679306,4.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.326712608337402,0.883814334869385,0.673287391662598,117.521354675293,242.187301635742,-0.299256801605225,221.834732055664,0.616706669330597,19.2727336883545,42.2734489440918,0.0535787306725979,-0.0460745841264725,124.665954589844,-16.5734272003174,-38.7209358215332,26.4679298400879,41.7929992675781,35.8461608886719,-5.96160554885864,0.329637408256531,87.1168746948242,9.61207008361816,317.915649414062,79.7958755493164,0.116185694932938,6.80574464797974,6.93256902694702,0.135505944490433,4.05284881591797,2.0
+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%29,0.358318448066711,0.8616983294487,0.641681551933289,163.485153198242,292.771453857422,-0.323759078979492,264.534027099609,0.579792201519012,20.2236442565918,74.5911865234375,0.0443251505494118,-0.0501460917294025,129.28630065918,-22.879487991333,-67.3969573974609,29.023136138916,63.1010627746582,43.1031303405762,-10.4389181137085,0.31835675239563,133.578918457031,12.1168632507324,393.155548095703,120.695404052734,0.138301700353622,11.1154546737671,9.22717189788818,0.213520795106888,4.37814140319824,2.0
+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%29,0.436114579439163,0.534122049808502,0.563885450363159,213.681289672852,276.284637451172,-0.96654987335205,612.322814941406,1.24972522258759,23.6478824615479,104.696548461914,0.0482643395662308,-0.120283626019955,62.6033668518066,-58.9348793029785,-232.036361694336,37.6366882324219,228.26432800293,82.582763671875,-28.8760833740234,0.156540989875793,135.370071411133,26.0073127746582,261.701599121094,300.017303466797,0.465877950191498,3.49070000648499,11.5866565704346,0.118181943893433,0.732182562351227,8.0
+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%29,0.230330571532249,0.804227888584137,0.769669413566589,104.02555847168,347.6103515625,-0.308703482151031,465.88916015625,1.03155922889709,21.4321517944336,46.9816780090332,0.0474544912576675,-0.0486094057559967,243.58479309082,-21.9537525177002,-62.9677886962891,30.7391014099121,88.4177017211914,43.3859062194824,-9.9151029586792,0.259790599346161,156.993316650391,17.8808975219727,363.218200683594,210.41227722168,0.195772081613541,6.59210014343262,9.67952919006348,0.163485750555992,3.47920727729797,3.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.324754774570465,0.727083802223206,0.675245225429535,108.563278198242,225.72981262207,-0.342942595481873,238.37174987793,0.713062167167664,23.9942665100098,36.2919540405273,0.0717761367559433,-0.0722132548689842,117.166534423828,-24.1403923034668,-38.3244781494141,18.8963432312012,91.2339935302734,48.1346588134766,-8.06996631622314,0.339764535427094,75.4599151611328,7.42565584182739,243.059097290039,79.68603515625,0.272916167974472,10.4308443069458,8.02111721038818,0.206305131316185,4.34026145935059,2.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.31705766916275,0.649886846542358,0.68294233083725,112.271202087402,241.832214355469,-0.331977516412735,253.212158203125,0.715079665184021,24.8332290649414,39.755615234375,0.0701298788189888,-0.0826235190033913,129.561004638672,-29.2572708129883,-41.6264038085938,18.7267570495605,123.976257324219,54.0904998779297,-10.3600997924805,0.344112575054169,85.6336135864258,10.3912420272827,230.127166748047,89.6632843017578,0.350113123655319,12.1323194503784,8.79353141784668,0.207999840378761,8.03401374816895,0.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.529865503311157,0.913078725337982,0.470134526491165,311.794464111328,276.646331787109,-0.520182073116302,271.590545654297,0.461542725563049,17.9079284667969,183.472579956055,0.0304328482598066,-0.0544320791959763,-35.1481399536133,-32.0300559997559,-180.119583129883,25.8719291687012,51.1480407714844,49.9379844665527,-18.8477916717529,0.321401596069336,162.789978027344,14.7640695571899,537.292724609375,159.814956665039,0.0869213044643402,8.38428783416748,10.5377559661865,0.162219822406769,0.64280092716217,0.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.409269422292709,0.919647336006165,0.590730547904968,159.726043701172,230.54508972168,-0.396343916654587,223.264022827148,0.572074174880981,16.5337829589844,62.3364677429199,0.0423648618161678,-0.0578569173812866,70.8190383911133,-22.5798835754395,-60.3677597045898,22.2603435516357,31.3593196868896,39.1136665344238,-8.81227684020996,0.358369529247284,89.97509765625,11.2576560974121,358.911804199219,87.1335067749023,0.0803526490926743,4.09258890151978,6.45265865325928,0.132277294993401,0.8985475897789,1.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.38981169462204,0.942234098911285,0.61018830537796,147.272918701172,230.532363891602,-0.2733014523983,161.628890991211,0.42781001329422,17.5837860107422,55.6404876708984,0.0465419292449951,-0.0342837981879711,83.2594375610352,-12.952600479126,-39.0101852416992,24.7011375427246,21.8242511749268,30.5363864898682,-4.89356088638306,0.431352555751801,87.0963439941406,9.17886257171631,355.981018066406,61.0642471313477,0.0577658712863922,9.4139461517334,6.64324712753296,0.177004963159561,5.29404306411743,1.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.323588132858276,0.900502264499664,0.676411867141724,103.085418701172,215.484420776367,-0.220687374472618,146.960556030273,0.461313456296921,13.6520900726318,32.8399047851562,0.0428543090820312,-0.0496485605835915,112.39900970459,-15.8165340423584,-22.396842956543,20.216344833374,31.6969757080078,29.4686241149902,-5.03867053985596,0.538754999637604,68.6468353271484,10.6616563796997,286.872863769531,46.8172035217285,0.099497728049755,17.076904296875,4.34914398193359,0.156108051538467,0.324019610881805,1.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.407641172409058,0.817284107208252,0.592358827590942,127.100326538086,184.694290161133,-0.116575188934803,52.8179550170898,0.169399827718735,12.9007005691528,39.6291999816895,0.0413756333291531,-0.0552340820431709,57.5939674377441,-17.2216892242432,-11.3329610824585,6.07737922668457,56.9698371887207,30.1223907470703,-5.36963033676147,0.752966582775116,57.5866889953613,4.48262119293213,254.824783325195,16.468355178833,0.182715907692909,42.8963813781738,4.02236890792847,0.329684108495712,9.8094720840454,0.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.41434645652771,0.986275970935822,0.58565354347229,294.762878417969,416.629425048828,-0.387676686048508,389.812713623047,0.547957479953766,12.1791343688965,209.692031860352,0.0171201378107071,-0.0213397964835167,121.866546630859,-15.1809663772583,-196.195022583008,43.2050323486328,9.7631778717041,27.3600997924805,-10.7996215820312,0.3845494389534,296.386932373047,26.236967086792,701.629089355469,277.309753417969,0.0137240430340171,2.22316074371338,8.66414165496826,0.232796147465706,0.926986992359161,0.0
+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,0.386199533939362,0.889697551727295,0.613800466060638,254.665466308594,404.748748779297,-0.531198680400848,556.712219238281,0.844252645969391,28.2334308624268,167.930038452148,0.0428159274160862,-0.0479079596698284,150.083282470703,-31.5911903381348,-230.979583740234,53.1791038513184,72.7350234985352,59.8246231079102,-20.8316802978516,0.212748482823372,266.897094726562,17.2208976745605,586.67919921875,367.103942871094,0.110302470624447,7.21001386642456,18.6175270080566,0.126797273755074,2.5759916305542,2.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.087069071829319,0.884396493434906,0.912930905818939,32.4319763183594,340.053649902344,-0.0655091553926468,255.850051879883,0.68687230348587,14.8196868896484,12.0804452896118,0.0397859290242195,-0.0199590604752302,307.621673583984,-7.43446350097656,-9.08910274505615,26.8842735290527,43.0606422424316,22.254150390625,-2.76923060417175,0.525565028190613,126.665092468262,19.6777267456055,329.424987792969,95.3004684448242,0.115603499114513,8.51650524139404,5.52012014389038,0.278763711452484,7.48652458190918,1.0
+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%29,0.390293926000595,0.843094646930695,0.609706044197083,187.330352783203,292.642150878906,-0.498445242643356,373.733917236328,0.778656959533691,18.3830242156982,89.9134140014648,0.0383001603186131,-0.0576277747750282,105.311790466309,-27.6597461700439,-114.828620910645,36.4387245178223,75.3102493286133,46.0427703857422,-13.2759170532227,0.236165687441826,140.460174560547,13.2812767028809,404.662231445312,179.38200378418,0.156905353069305,3.74909734725952,8.82334518432617,0.153319329023361,1.06559264659882,3.0
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.503442764282227,0.5046226978302,0.496557235717773,142.74235534668,140.790084838867,-0.532935559749603,149.037872314453,0.52564662694931,23.621524810791,40.4720916748047,0.0833115428686142,-0.130648508667946,-1.95227897167206,-37.0430908203125,-42.8430366516113,9.19596481323242,140.455535888672,60.6646156311035,-10.5029182434082,0.316656291484833,39.9185562133789,4.14603519439697,143.076904296875,42.2570724487305,0.495377331972122,7.76450824737549,6.69746828079224,0.208636328577995,1.65345537662506,4.0
+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%2C5-8H2,0.291955649852753,0.81369662284851,0.708044350147247,151.560668945312,367.561584472656,-0.451603591442108,568.552612304688,1.09521901607513,24.0554141998291,78.6785202026367,0.0463386289775372,-0.0710867270827293,216.000915527344,-36.9027061462402,-121.701713562012,33.6631011962891,96.714225769043,60.9581184387207,-19.1570167541504,0.239195823669434,190.80940246582,22.9688987731934,422.408050537109,295.148315429688,0.186303362250328,9.08043003082275,12.4877014160156,0.0680282711982727,0.128363832831383,2.0
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.5701904296875,0.805465161800385,0.4298095703125,209.633483886719,158.021713256836,-0.619597315788269,171.714263916016,0.467052459716797,17.7708950042725,77.0728378295898,0.0483357645571232,-0.102692969143391,-51.6117630004883,-37.7556037902832,-83.7511825561523,22.059965133667,71.5217437744141,55.526496887207,-13.8810434341431,0.3162781894207,58.0975074768066,13.262035369873,296.133453369141,63.1316413879395,0.194534838199615,11.7994890213013,6.53356218338013,0.262807488441467,0.369884043931961,4.0
+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%29,0.4390988945961,0.721111834049225,0.5609011054039,258.653015136719,330.401092529297,-0.634616315364838,477.518676757812,0.810653328895569,20.9045543670654,152.360626220703,0.0354883447289467,-0.06784488260746,71.7480926513672,-39.9643058776855,-220.202178955078,39.8963088989258,164.280227661133,60.8688621520996,-23.5411396026611,0.155511260032654,194.624130249023,26.5036907196045,424.773895263672,281.284362792969,0.278888165950775,2.41375732421875,12.3139133453369,0.165305271744728,0.265892773866653,5.0
+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,0.603282511234283,1.0,0.396717488765717,414.838500976562,272.797058105469,-0.632420659065247,285.972991943359,0.415878683328629,18.0872001647949,285.257720947266,0.02630346827209,-0.0606106445193291,-142.041442871094,-41.678035736084,-299.035491943359,41.5411376953125,0.0,59.7652359008789,-28.6592998504639,0.124397866427898,187.5849609375,11.9388628005981,687.635559082031,196.64518737793,0.0,8.90415668487549,12.4374027252197,0.265073329210281,0.0,0.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.614547491073608,1.0,0.385452479124069,176.825103759766,110.907089233398,-0.169885560870171,30.6591644287109,0.10655452311039,10.4713592529297,50.8782730102539,0.0363927260041237,-0.0628566592931747,-65.9180068969727,-18.0858840942383,-14.064793586731,9.21358585357666,0.0,28.557243347168,-5.20389080047607,0.398324877023697,31.9115390777588,3.0264139175415,287.732177734375,8.82162857055664,0.0,28.8183193206787,3.01294708251953,0.589040040969849,23.1741695404053,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.452931135892868,0.896997570991516,0.54706883430481,153.340713500977,185.211227416992,-0.278760671615601,113.989967346191,0.336698621511459,11.2536144256592,51.9137954711914,0.0332404375076294,-0.0635998770594597,31.8705081939697,-21.5318603515625,-31.9508266448975,20.9343433380127,34.8716773986816,32.7854766845703,-7.28965282440186,0.490968286991119,62.7036170959473,8.50565624237061,303.680267333984,38.5915222167969,0.103002451360226,17.1208877563477,3.80993294715881,0.201653018593788,3.12268447875977,1.0
+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%2C1-2H3,0.306002497673035,0.791763424873352,0.693997502326965,169.808792114258,385.117370605469,-0.414320349693298,521.440063476562,0.939656734466553,24.8453140258789,94.2313385009766,0.0447722896933556,-0.053428191691637,215.30859375,-29.6487007141113,-127.587066650391,46.6198616027832,115.555931091309,54.4940147399902,-16.4528388977051,0.266177982091904,213.711700439453,21.8641395568848,439.370208740234,289.360748291016,0.208236590027809,9.74845409393311,13.787314414978,0.160849094390869,3.48714518547058,0.0
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.277547866106033,0.891872763633728,0.722452163696289,109.015754699707,283.766052246094,-0.248082801699638,253.640869140625,0.645755112171173,23.4624423980713,42.8194046020508,0.0597340352833271,-0.0388476811349392,174.750305175781,-15.2586622238159,-38.273609161377,24.28151512146,42.4704055786133,38.7211036682129,-5.99332475662231,0.303148508071899,111.458145141602,11.7984838485718,350.311401367188,99.6255187988281,0.108127221465111,8.00882911682129,9.21562004089355,0.15732116997242,4.76796531677246,2.0
+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%29,0.382936358451843,0.642343819141388,0.617063641548157,133.296096801758,214.793334960938,-0.364234834909439,204.303451538086,0.586928069591522,13.9680395126343,46.3989639282227,0.040127731859684,-0.0858032554388046,81.4972381591797,-29.867208480835,-44.1329727172852,22.4163436889648,124.496337890625,43.8352470397949,-10.3964595794678,0.361336678266525,74.7672958374023,10.7256555557251,223.593109130859,71.1158752441406,0.357656180858612,11.7619934082031,4.86212682723999,0.230767548084259,4.88553380966187,2.0
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,,,,,,,,7.44158601760864,,,,,,8.66241359710693,,,,,,,,4.0
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.255324244499207,0.846103489398956,0.744675755500793,121.807395935059,355.262023925781,-0.208480656147003,290.083129882812,0.608052253723145,15.9221076965332,58.1105842590332,0.0333748236298561,-0.0413970835506916,233.454635620117,-19.7492828369141,-47.4492034912109,24.6571025848389,73.419303894043,35.6713905334473,-9.42177963256836,0.346268653869629,169.484649658203,18.24289894104,403.650115966797,138.389801025391,0.153896480798721,15.3343801498413,7.59595060348511,0.255643248558044,3.93942141532898,3.0
+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%29,0.412704318761826,0.812689542770386,0.587295711040497,372.566772460938,530.178283691406,-1.38857209682465,1783.8212890625,1.97599685192108,28.0046424865723,336.332824707031,0.0310216508805752,-0.0606550425291061,157.611511230469,-54.7560386657715,-1131.61486816406,70.3461303710938,169.093566894531,82.7606811523438,-49.4307441711426,0.103633172810078,478.615814208984,46.4598655700684,733.651489257812,1610.3359375,0.187310442328453,3.38815569877625,25.2810535430908,0.0652237832546234,0.396793037652969,10.0
+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,0.634269952774048,1.0,0.365730047225952,352.951843261719,203.517608642578,-0.630704998970032,202.373733520508,0.363674461841583,13.1680955886841,196.406921386719,0.0236636456102133,-0.0703846365213394,-149.434234619141,-39.1669006347656,-195.303024291992,40.0279312133789,0.0,52.3349952697754,-21.7951831817627,0.145009070634842,113.251335144043,12.6120700836182,556.469482421875,112.614807128906,0.0,8.28996753692627,7.32764339447021,0.171152427792549,0.0,0.0
+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,0.66581517457962,0.902204155921936,0.33418482542038,433.376708984375,217.519714355469,-0.896064519882202,292.741455078125,0.449751228094101,23.5567646026611,282.083374023438,0.0361912623047829,-0.0761397927999496,-215.856994628906,-49.5591201782227,-379.632232666016,42.3431358337402,63.6549835205078,73.1158828735352,-32.2578544616699,0.277961194515228,141.582809448242,11.9388628005981,587.241455078125,190.544372558594,0.0977958664298058,4.49629878997803,15.3330144882202,0.225426197052002,5.72110557556152,1.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.473658055067062,0.91252064704895,0.52634197473526,167.763046264648,186.422958374023,-0.397176384925842,156.321197509766,0.441353410482407,13.1398954391479,59.4193267822266,0.0370988547801971,-0.0693794786930084,18.6599063873291,-24.5732421875,-49.8248748779297,14.7599649429321,30.9839572906494,37.7131385803223,-8.70349884033203,0.328821033239365,66.0284042358398,7.68003511428833,323.202056884766,55.3667831420898,0.0874793380498886,10.1881771087646,4.65396738052368,0.231578692793846,0.218485131859779,3.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.343510001897812,0.89109057188034,0.656489968299866,166.301483154297,317.822631835938,-0.46659579873085,431.704193115234,0.891722083091736,17.9341926574707,80.5105590820312,0.0370446182787418,-0.0669021755456924,151.52116394043,-32.3889541625977,-109.358932495117,34.115894317627,52.7256927490234,50.3231468200684,-15.6802749633789,0.222961068153381,153.865600585938,30.232105255127,431.3984375,208.998413085938,0.108909450471401,3.07959389686584,8.68237590789795,0.242115512490273,2.32965803146362,4.0
+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%2C1H3,0.421294867992401,0.931503474712372,0.578705132007599,237.306716918945,325.97265625,-0.393509089946747,304.473693847656,0.540537655353546,18.5442581176758,133.669982910156,0.0329219549894333,-0.0383803956210613,88.6659545898438,-21.6188850402832,-124.85400390625,36.1751022338867,38.5826835632324,40.163143157959,-12.177472114563,0.323779463768005,183.613677978516,16.6248989105225,524.696716308594,171.503753662109,0.0684965327382088,12.0345478057861,10.4455986022949,0.132862970232964,3.15082335472107,2.0
+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%29,0.50263911485672,0.704471290111542,0.49736088514328,233.356796264648,230.906311035156,-0.970266222953796,445.728546142578,0.960077464580536,20.1121196746826,108.33895111084,0.0433205179870129,-0.0763627141714096,-2.45048308372498,-35.452392578125,-209.131423950195,29.6367225646973,137.203063964844,55.564510345459,-16.4592380523682,0.162312388420105,107.201286315918,26.275276184082,327.06005859375,206.935317993164,0.295528680086136,0.688391208648682,9.33731555938721,0.232512667775154,0.555045068264008,6.0
+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%29,0.418207138776779,0.710017442703247,0.581792831420898,446.333953857422,620.921752929688,-1.11058938503265,1648.91760253906,1.54500699043274,58.8254508972168,476.352478027344,0.0551184229552746,-0.0722167938947678,174.587783813477,-77.0737838745117,-1264.99987792969,55.2942733764648,309.485534667969,135.899230957031,-82.257438659668,0.135113060474396,662.682312011719,25.2497253417969,757.770202636719,1759.81665039062,0.289982557296753,3.86325788497925,62.7817993164062,0.11162219196558,2.62575483322144,6.0
+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%2C1-4H3,0.312736630439758,0.906057357788086,0.687263369560242,215.561340332031,473.713012695312,-0.523006856441498,792.216552734375,1.14934861660004,26.3633899688721,148.580902099609,0.038248036056757,-0.0453962162137032,258.151672363281,-31.2904472351074,-248.480072021484,50.0242385864258,64.7522659301758,57.6538352966309,-21.5677032470703,0.204955026507378,326.518218994141,35.6897621154785,624.522094726562,546.054504394531,0.0939426645636559,2.27054882049561,18.1716079711914,0.182491928339005,5.00848245620728,3.0
+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%29,0.357128947973251,0.873160600662231,0.642871081829071,198.027893066406,356.471801757812,-0.673787176609039,672.54736328125,1.21289050579071,27.8872756958008,109.80640411377,0.050292681902647,-0.0587508417665958,158.443923950195,-32.5773239135742,-207.169281005859,32.0447578430176,70.332405090332,60.464599609375,-18.064115524292,0.14729805290699,197.663513183594,18.6752414703369,484.167297363281,372.927307128906,0.126839399337769,0.906701743602753,15.4634857177734,0.0990271121263504,0.149484917521477,6.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.439180463552475,1.0,0.560819566249847,156.677185058594,200.071807861328,-0.210261672735214,95.7862167358398,0.268497496843338,11.8808212280273,55.8944244384766,0.0333030298352242,-0.0284716002643108,43.3946228027344,-10.1572141647339,-26.7599697113037,19.4143447875977,0.0,22.0380363464355,-3.62357592582703,0.20497927069664,71.3754119873047,8.74565601348877,356.748992919922,34.1716346740723,0.0,4.93143606185913,4.23847103118896,0.130218967795372,1.80908608436584,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.442501395940781,1.0,0.557498574256897,107.820983886719,135.841491699219,-0.117413401603699,36.0442047119141,0.147926777601242,6.40444898605347,26.2719268798828,0.0262841023504734,-0.0587067008018494,28.0205020904541,-14.3046188354492,-6.97099781036377,6.46437883377075,0.0,20.7090682983398,-3.48549890518188,0.5,33.0994720458984,4.53562116622925,243.662460327148,8.78261947631836,0.0,26.3144702911377,1.56052386760712,0.333176523447037,3.37390065193176,0.0
+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,,,,,,,,,,,,,,,,26.821964263916,,,,,,13.5580348968506,,,,,,,,3.0
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.15447148680687,0.87393456697464,0.845528483390808,41.8991928100586,229.343032836914,-0.0899699106812477,133.577865600586,0.492467075586319,14.6518859863281,11.3648300170898,0.0540177188813686,-0.0350066162645817,187.44384765625,-9.49527263641357,-6.61929750442505,11.0543441772461,34.1942710876465,24.147159576416,-2.57551908493042,0.465259522199631,62.2075157165527,7.42565584182739,237.047958374023,36.2319602966309,0.126065447926521,8.76993560791016,3.97421026229858,0.241393774747849,5.82073593139648,2.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.417262226343155,0.879307389259338,0.582737743854523,143.266174316406,200.081878662109,-0.347508668899536,166.63427734375,0.485321700572968,18.8290481567383,49.1901664733887,0.0548395365476608,-0.0642475485801697,56.8157043457031,-22.0592708587646,-40.9670639038086,19.607551574707,41.4395713806152,40.8883171081543,-7.57400798797607,0.363095372915268,68.6977310180664,6.75244903564453,301.908508300781,57.2135543823242,0.120692603290081,7.74248600006104,6.46491718292236,0.149083182215691,3.33430361747742,2.0
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.462129384279251,0.946078181266785,0.537870585918427,244.806411743164,284.929229736328,-0.689174234867096,424.915374755859,0.802127242088318,23.9015312194824,129.682678222656,0.0451197363436222,-0.0772289931774139,40.1228256225586,-40.9109497070312,-193.395965576172,26.8407230377197,28.5643005371094,64.8124771118164,-21.6719875335693,0.238945618271828,150.937164306641,19.0332775115967,501.171325683594,225.092819213867,0.0539218038320541,3.0077657699585,12.6614933013916,0.0990718379616737,0.149552434682846,3.0
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.369575649499893,0.698054492473602,0.630424380302429,131.907562255859,225.008712768555,-0.413577973842621,251.79866027832,0.705483794212341,18.8997039794922,47.0799560546875,0.052952766418457,-0.0720894783735275,93.1011581420898,-25.729907989502,-52.6853828430176,23.7499294281006,107.769264221191,44.6296119689941,-9.18342304229736,0.300135612487793,80.3092727661133,11.5920696258545,249.147018432617,89.8710403442383,0.301945507526398,10.6758546829224,6.74561262130737,0.197282612323761,4.64361047744751,3.0
+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%2C1H3,0.460498720407486,0.847086429595947,0.539501309394836,280.828430175781,329.006988525391,-0.586181461811066,418.802062988281,0.686746060848236,24.0408725738525,171.25910949707,0.0394219011068344,-0.0737916231155396,48.1785736083984,-45.0007438659668,-218.000442504883,35.6503105163574,93.2520980834961,69.041618347168,-27.4430465698242,0.272582799196243,200.640106201172,16.787691116333,516.583312988281,255.400329589844,0.152913555502892,11.9314985275269,14.6609745025635,0.097555711865425,3.16166353225708,3.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.523719727993011,0.924769461154938,0.476280242204666,167.130264282227,151.991302490234,-0.325918287038803,94.5863571166992,0.296396017074585,16.0421562194824,53.3348731994629,0.0502697341144085,-0.089259959757328,-15.1389665603638,-28.4847793579102,-33.1910514831543,11.3491716384888,24.007682800293,44.5269355773926,-9.09010696411133,0.542313277721405,48.5037002563477,7.12882804870605,295.113891601562,30.1845455169678,0.0752305239439011,13.0196857452393,5.11939811706543,0.240013495087624,0.996349334716797,1.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.352358788251877,0.72168904542923,0.647641241550446,123.081687927246,226.226150512695,-0.373019069433212,239.490737915039,0.685615122318268,22.8656826019287,42.9933967590332,0.0654599741101265,-0.076829619705677,103.144470214844,-26.8371887207031,-45.5142784118652,19.3295516967773,97.2162017822266,49.7028732299805,-9.37444019317627,0.258414387702942,79.0225677490234,8.61044883728027,252.091644287109,83.6559906005859,0.27831095457077,8.54420375823975,7.9871621131897,0.230724766850471,1.94460344314575,4.0
+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%2C1-3H3,0.2372767329216,0.976520895957947,0.7627232670784,175.837905883789,565.228881835938,-0.383481860160828,913.511474609375,1.2326979637146,28.33713722229,130.307632446289,0.0382383055984974,-0.0177885107696056,389.390960693359,-13.1824741363525,-210.600555419922,66.9990005493164,17.3995971679688,41.5196113586426,-9.76909351348877,0.212925404310226,418.872344970703,35.5990028381348,723.667175292969,676.973022460938,0.0234791208058596,2.24363327026367,20.9997100830078,0.0467898212373257,0.273694694042206,1.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,1.0,1.0,0.0,304.742858886719,0.0,-0.662360489368439,0.0,0.0,0.0,92.8682174682617,0.0,-0.110393412411213,-304.742858886719,-33.6416053771973,-61.5122337341309,16.6000003814697,0.0,33.6416053771973,-10.2520389556885,0.16666667163372,0.0,2.51999998092651,304.742858886719,0.0,0.0,8.48928165435791,0.0,0.5,0.0,0.0
+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%29,0.459592163562775,0.942843616008759,0.540407836437225,206.985717773438,243.382522583008,-0.627841949462891,332.481201171875,0.738242983818054,21.7098236083984,93.2197875976562,0.0482046045362949,-0.0565062910318375,36.3968086242676,-25.4486389160156,-127.346153259277,30.0783443450928,25.7414245605469,47.1584625244141,-11.4612588882446,0.20823435485363,109.611755371094,12.2816562652588,424.626800537109,149.738967895508,0.0571563951671124,0.441576570272446,9.77741527557373,0.104883171617985,2.37359595298767,3.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.370969712734222,0.802625060081482,0.629030287265778,182.731353759766,309.846221923828,-0.554699778556824,463.303680419922,0.940569996833801,29.8970985412598,90.0093688964844,0.0606952048838139,-0.0662748888134956,127.114860534668,-32.6455268859863,-134.588287353516,34.8551025390625,97.2224731445312,62.5426216125488,-16.0804538726807,0.201304972171783,152.623306274414,12.6648979187012,395.355102539062,228.213012695312,0.197374954819679,4.4704065322876,14.7266397476196,0.0829052925109863,1.29299449920654,4.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.807787954807281,0.924281597137451,0.192212015390396,234.852874755859,55.8829116821289,-0.274219363927841,18.9705429077148,0.0652501136064529,8.63898277282715,68.2801284790039,0.0297142062336206,-0.0901385545730591,-178.969955444336,-26.2065029144287,-23.1790218353271,9.83679294586182,22.0140552520752,34.8454856872559,-7.61916828155518,0.36738058924675,16.2471618652344,3.22320699691772,268.721710205078,5.51541566848755,0.0757184252142906,24.3019962310791,2.51166152954102,0.710292398929596,15.6364164352417,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.450914710760117,0.968741595745087,0.549085319042206,154.878601074219,188.597885131836,-0.350176870822906,146.463653564453,0.426415383815765,11.4185352325439,53.1971588134766,0.0332440100610256,-0.052155677229166,33.7192878723145,-17.914249420166,-41.3125,20.4935512542725,10.7365322113037,29.33278465271,-6.15312337875366,0.445908278226852,64.778938293457,10.8244485855103,332.739959716797,50.3068237304688,0.0312584191560745,4.78750848770142,3.92199850082397,0.201315388083458,0.60778534412384,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.253498077392578,0.903398096561432,0.746501922607422,86.6848831176758,255.269912719727,-0.212664976716042,214.151412963867,0.626256465911865,18.439432144165,29.64231300354,0.0539235919713974,-0.0384144969284534,168.585021972656,-13.136022567749,-24.8675727844238,20.2231369018555,33.0334854125977,31.5754528045654,-4.49192571640015,0.413690388202667,87.290771484375,11.0948629379272,308.921325683594,73.2301025390625,0.0966019108891487,5.13670444488525,6.3054518699646,0.148024991154671,3.83784985542297,1.0
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.409318506717682,0.562495946884155,0.590681493282318,157.133041381836,226.756393432617,-0.516641855239868,286.211944580078,0.745558261871338,31.5035247802734,60.3217163085938,0.0820640549063683,-0.0834488645195961,69.6233444213867,-32.0351409912109,-76.1380767822266,21.4583435058594,167.953186035156,63.5386657714844,-12.2979516983032,0.259614020586014,87.0493850708008,8.3836555480957,215.936264038086,109.873741149902,0.437504053115845,7.11995267868042,12.0938711166382,0.230241656303406,6.97288036346436,4.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.175499141216278,1.0,0.824500858783722,61.0292320251465,286.717376708984,-0.0810792669653893,132.461242675781,0.380913108587265,8.74462413787842,21.2227096557617,0.0251465402543545,-0.0208624582737684,225.68815612793,-7.25484943389893,-9.80473041534424,21.5635166168213,0.0,15.9994735717773,-2.52284932136536,0.346630871295929,99.7050018310547,14.7364835739136,347.746612548828,46.0629501342773,0.0,2.14391565322876,3.04091358184814,0.104547642171383,1.50795078277588,1.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.182889580726624,0.817110419273376,0.817110419273376,45.6516189575195,203.961395263672,-0.13752119243145,153.365829467773,0.614414393901825,12.1033611297607,11.3952379226685,0.0484885014593601,-0.0687605962157249,158.309768676758,-17.163537979126,-8.56848526000977,13.978343963623,45.6516189575195,29.2668991088867,-4.28424263000488,0.5,50.9114151000977,12.5776557922363,203.961395263672,38.2821044921875,0.182889580726624,11.4912214279175,3.02115654945374,0.093886747956276,0.283450722694397,2.0
+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%2C1H3,0.370522975921631,0.772387564182281,0.629477024078369,313.087463378906,531.900573730469,-0.715998947620392,1027.84521484375,1.21640205383301,30.579610824585,264.55517578125,0.0361894033849239,-0.0610315762460232,218.813095092773,-51.5709533691406,-511.226684570312,50.359447479248,192.329788208008,82.1505661010742,-43.5768356323242,0.186586499214172,449.449615478516,27.8825531005859,652.658264160156,868.516906738281,0.227612435817719,6.48811483383179,25.8394069671631,0.152121692895889,2.18151426315308,3.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.521704435348511,0.920279026031494,0.478295534849167,246.707901000977,226.18034362793,-0.592293262481689,256.783477783203,0.543010950088501,20.5568943023682,116.665260314941,0.0434709340333939,-0.06522186845541,-20.5275592803955,-30.8426532745361,-132.450561523438,34.3479309082031,37.6991119384766,51.3995475769043,-14.5851278305054,0.264956295490265,106.958023071289,10.4520702362061,435.189117431641,121.429893493652,0.0797209739685059,4.99430847167969,9.72111320495605,0.10936301201582,2.45804333686829,2.0
+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%29,0.225242853164673,0.872987151145935,0.774757146835327,140.546752929688,483.432006835938,-0.350937694311142,753.207092285156,1.20710372924805,20.6388454437256,87.6981887817383,0.0330761969089508,-0.0433923080563545,342.88525390625,-27.0758800506592,-136.637405395508,59.7962036132812,79.2533340454102,47.7147254943848,-16.8947734832764,0.189779549837112,301.651306152344,34.4417953491211,544.725402832031,469.985229492188,0.127012863755226,0.643160045146942,12.8782014846802,0.166522175073624,0.345635235309601,3.0
+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,0.460171163082123,1.0,0.539828836917877,247.658126831055,290.528869628906,-0.401305615901947,253.364120483398,0.47077339887619,18.0677700042725,133.286376953125,0.0335715487599373,-0.0210427045822144,42.8707313537598,-11.3249101638794,-116.236259460449,48.055103302002,0.0,29.3926792144775,-6.09491920471191,0.0701382607221603,156.358856201172,15.3048982620239,538.18701171875,136.357269287109,0.0,0.974943101406097,9.72383880615234,0.0722237750887871,0.934676587581635,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.891013860702515,0.997613489627838,0.108986109495163,211.349075317383,25.8515777587891,-0.283780157566071,8.23350143432617,0.0347111262381077,2.49348020553589,50.132137298584,0.010512113571167,-0.093928575515747,-185.497497558594,-22.2799205780029,-15.9666481018066,10.7067928314209,0.56607574224472,24.7733993530273,-5.28481149673462,0.406662255525589,6.13201093673706,4.09320688247681,236.634582519531,1.95299196243286,0.00238648476079106,26.8186893463135,0.591455161571503,0.706184029579163,0.399753630161285,0.0
+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,0.456344544887543,0.675501644611359,0.543655455112457,223.829849243164,266.654479980469,-0.718478739261627,419.826629638672,0.855942964553833,25.1961898803711,109.785034179688,0.0513700172305107,-0.0922693833708763,42.8246459960938,-45.2566871643066,-172.847946166992,33.1823425292969,159.161376953125,70.452880859375,-22.197696685791,0.22842188179493,130.789855957031,10.6616563796997,331.322967529297,205.918380737305,0.324498385190964,8.20955753326416,12.3583364486694,0.138346612453461,3.87766671180725,2.0
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.307727366685867,0.870525896549225,0.692272663116455,150.782180786133,339.204071044922,-0.453225612640381,499.584991455078,1.01958978176117,26.7453556060791,73.8811950683594,0.0545838922262192,-0.0507456436753273,188.421890258789,-24.8646678924561,-108.813362121582,34.8618965148926,63.4405364990234,51.6100234985352,-12.1833457946777,0.212946712970734,166.205337524414,17.7181053161621,426.545715332031,244.789779663086,0.129474118351936,4.50315141677856,13.1048564910889,0.127654105424881,4.84875679016113,5.0
+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%2C1-4H3,0.324020504951477,0.93757063150406,0.675979495048523,215.843811035156,450.298614501953,-0.412223011255264,572.875610351562,0.859989702701569,23.6953372955322,143.78271484375,0.0355709753930569,-0.0253344550728798,234.454803466797,-16.8763561248779,-182.92219543457,47.2226524353027,41.5868339538574,40.5716934204102,-11.2420568466187,0.235096111893654,299.963012695312,26.9173469543457,624.555603027344,381.616760253906,0.0624293424189091,7.04186248779297,15.7844686508179,0.147186368703842,3.01837110519409,3.0
+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%29,0.249470084905624,0.839829087257385,0.750529944896698,105.180465698242,316.435089111328,-0.272127479314804,345.174377441406,0.818694651126862,15.9656391143799,44.3457183837891,0.0378677658736706,-0.0453842133283615,211.254623413086,-19.1346893310547,-48.373291015625,28.9723091125488,67.5305404663086,35.1003303527832,-8.06748294830322,0.319197446107864,133.413955688477,17.4476909637451,354.085021972656,145.530883789062,0.160170897841454,9.68125534057617,6.73136186599731,0.200870364904404,2.47512078285217,2.0
+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%29,0.415076673030853,0.90403300523758,0.584923326969147,255.281219482422,359.740631103516,-0.363701313734055,315.214385986328,0.51252555847168,35.1956367492676,157.003524780273,0.0572266466915607,-0.0376682542264462,104.459411621094,-23.1668014526367,-137.570709228516,25.0699291229248,59.0218048095703,58.3624382019043,-14.2480888366699,0.425906836986542,221.248352050781,10.9320697784424,556.000061035156,193.863739013672,0.0959670022130013,9.58218097686768,21.6460876464844,0.242122560739517,8.84316349029541,1.0
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.231530770659447,0.728940963745117,0.768469214439392,73.2958374023438,243.274765014648,-0.19399718940258,203.837356567383,0.643892228603363,18.1089553833008,23.2033061981201,0.0572035275399685,-0.0577646195888519,169.978927612305,-18.2865791320801,-19.4418048858643,16.7099304199219,85.809326171875,36.3955345153809,-5.78899335861206,0.338021546602249,77.0136337280273,11.8900699615479,230.761276245117,64.5289077758789,0.271059036254883,15.4312305450439,5.73276233673096,0.241918325424194,6.00271606445312,3.0
+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%29,0.540212213993073,0.771075963973999,0.459787756204605,258.635406494141,220.130874633789,-0.835218966007233,340.343048095703,0.710875153541565,27.5738887786865,123.825912475586,0.0575936324894428,-0.0771725550293922,-38.5045280456543,-36.9476165771484,-191.446502685547,27.0223445892334,109.601119995117,64.5215072631836,-17.6892719268799,0.185972943902016,105.391235351562,13.8336563110352,369.165161132812,162.944763183594,0.228924065828323,1.58359313011169,13.2014484405518,0.152077406644821,1.28652727603912,2.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.416303128004074,0.939196586608887,0.583696901798248,145.794570922852,204.41796875,-0.245179027318954,120.390640258789,0.34376448392868,16.3922786712646,51.0590896606445,0.0468066595494747,-0.050767607986927,58.6233940124512,-17.7794532775879,-30.0709190368652,17.8407573699951,21.2941074371338,34.1717338562012,-6.22658777236938,0.51353257894516,71.5897369384766,6.31924200057983,328.918426513672,42.1623115539551,0.0608033835887909,10.9352178573608,5.74078178405762,0.210716232657433,6.30231332778931,1.0
+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%29,0.475874245166779,0.862502038478851,0.524125754833221,218.288024902344,240.421432495117,-0.438914716243744,221.748733520508,0.483418703079224,17.8626956939697,100.13077545166,0.0389411970973015,-0.0631229281425476,22.1334209442139,-28.9550838470459,-92.3539657592773,39.7447242736816,63.0716133117676,46.8177795410156,-13.2819709777832,0.311814188957214,110.283584594727,21.7952766418457,395.637847900391,101.718238830566,0.137497961521149,10.887020111084,8.19378757476807,0.210690677165985,4.43275213241577,6.0
+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%29,0.377219080924988,0.826068222522736,0.622780919075012,240.056838989258,396.328887939453,-0.593039870262146,623.083129882812,0.97909665107727,26.5599498748779,152.768737792969,0.041735615581274,-0.0516869463026524,156.272064208984,-32.8928375244141,-240.173324584961,41.3058967590332,110.687683105469,59.4527854919434,-20.9325313568115,0.221474170684814,252.218048095703,19.3361053466797,525.698059082031,396.521209716797,0.173931747674942,5.35492563247681,16.9023723602295,0.139373287558556,2.93214464187622,5.0
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.363117784261703,0.851371884346008,0.636882245540619,139.884658813477,245.347549438477,-0.352785050868988,238.36604309082,0.618759393692017,18.3077163696289,53.8880805969238,0.047523844987154,-0.0525840260088444,105.462890625,-20.2570610046387,-52.354663848877,23.7499294281006,57.2563285827637,38.5647773742676,-7.80367231369019,0.357497870922089,94.5157852172852,11.5920696258545,327.975891113281,91.8262786865234,0.148628085851669,11.9119262695312,7.05272197723389,0.225571036338806,5.39928102493286,3.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.550990402698517,1.0,0.449009627103806,164.925689697266,134.400207519531,-0.259097546339035,63.2003135681152,0.211142137646675,7.55137157440186,49.3665351867676,0.0252279248088598,-0.0874143466353416,-30.5254821777344,-26.1653804779053,-23.2141036987305,15.4007577896118,0.0,33.7167510986328,-7.83197593688965,0.359306991100311,40.2294654846191,7.39924192428589,299.325897216797,18.9174919128418,0.0,26.5131645202637,2.26032114028931,0.142974570393562,0.346219509840012,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.507367610931396,1.0,0.492632389068604,167.773635864258,162.901062011719,-0.25244665145874,81.0533142089844,0.245114952325821,10.4788808822632,55.4785003662109,0.0316893942654133,-0.0472781807184219,-4.87256908416748,-15.6336994171143,-27.6039714813232,16.5979652404785,0.0,26.1125793457031,-5.16966867446899,0.254671931266785,53.8672637939453,6.72203493118286,330.674713134766,26.802282333374,0.0,11.4956359863281,3.46510076522827,0.254047274589539,1.67778337001801,0.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.666126132011414,0.824707448482513,0.333873897790909,259.142059326172,129.886459350586,-0.507108092308044,98.8798904418945,0.254171311855316,16.6480255126953,100.81364440918,0.0427938438951969,-0.0950843840837479,-129.255584716797,-36.990535736084,-76.7473526000977,19.9023780822754,68.1937942504883,53.6385612487793,-14.3903732299805,0.46854367852211,50.5295372009277,4.53962087631226,320.834716796875,38.467098236084,0.175292521715164,13.1701259613037,6.4765567779541,0.286295801401138,11.4762105941772,0.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.958716094493866,0.958716094493866,0.041283905506134,258.532135009766,11.1328229904175,-0.406027644872665,4.71488237380981,0.0174842234700918,2.35744118690491,69.7170562744141,0.00874211173504591,-0.101506911218166,-247.399307250977,-27.3728561401367,-29.5259990692139,12.2399997711182,11.1328229904175,29.730297088623,-7.38149976730347,0.25,3.00213217735291,1.67999994754791,258.532135009766,1.27143847942352,0.041283905506134,16.0765762329102,0.635719239711761,0.5,2.35864877700806,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.249161750078201,0.819401621818542,0.750838220119476,88.174186706543,265.709136962891,-0.12456389516592,132.836456298828,0.375367969274521,13.3298473358154,31.2033748626709,0.0376673489809036,-0.0390196107327938,177.534942626953,-13.8083896636963,-15.5995607376099,14.5099296569824,63.9107513427734,27.1382369995117,-4.886559009552,0.780284762382507,94.030029296875,10.9320697784424,289.972564697266,47.0086059570312,0.180598378181458,23.3549251556396,4.71721076965332,0.421008199453354,14.3056344985962,1.0
+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%29,0.365339130163193,0.930951476097107,0.634660840034485,270.895233154297,470.594543457031,-0.508505642414093,655.0078125,0.883367240428925,14.543966293335,200.866058349609,0.0196145195513964,-0.0312582552433014,199.699310302734,-23.177677154541,-279.580017089844,56.807788848877,51.1987571716309,37.7216415405273,-17.1860103607178,0.237873703241348,348.941040039062,33.7542114257812,690.291015625,485.681610107422,0.0690485015511513,5.79886341094971,10.7842025756836,0.190481677651405,0.179711759090424,2.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.278877586126328,0.574645817279816,0.721122443675995,90.5912704467773,234.251159667969,-0.1619543582201,136.038177490234,0.41878205537796,22.6898136138916,29.4278869628906,0.0698486790060997,-0.0793200433254242,143.659881591797,-25.7665138244629,-17.0898456573486,9.55117225646973,138.173080444336,48.4563255310059,-8.37005710601807,0.542436063289642,76.0947113037109,7.24682807922363,186.669342041016,44.1909713745117,0.425354152917862,18.6456928253174,7.37061405181885,0.454169511795044,21.6102066040039,2.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.288755416870117,0.750259697437286,0.711244583129883,78.2551116943359,192.753173828125,-0.277807921171188,185.445373535156,0.684279382228851,25.0929927825928,21.2077827453613,0.0925912335515022,-0.0732632279396057,114.498062133789,-19.8549423217773,-20.4037380218506,11.9207582473755,67.6816864013672,44.9479331970215,-5.3808536529541,0.288775503635406,52.2377052307129,7.21924209594727,203.326599121094,50.2572326660156,0.249740287661552,11.3033313751221,6.80040836334229,0.196890890598297,7.81399965286255,4.0
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.432757139205933,0.95401817560196,0.567242860794067,260.626678466797,341.620300292969,-0.445430785417557,351.624908447266,0.583855032920837,12.9732103347778,156.961608886719,0.0215413477271795,-0.0495767593383789,80.9936218261719,-29.8574523925781,-161.558364868164,38.0974807739258,27.6924266815186,42.8306617736816,-17.981559753418,0.259790331125259,205.739776611328,24.6425189971924,574.554504394531,211.765045166016,0.0459818467497826,6.45892000198364,7.81307649612427,0.25451523065567,0.720374405384064,2.0
+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%29,0.401718527078629,0.79071968793869,0.598281443119049,249.661499023438,371.822143554688,-0.774269700050354,716.647583007812,1.15312385559082,26.6947174072266,155.160537719727,0.0429532080888748,-0.0629709586501122,122.160652160645,-39.1354217529297,-299.055419921875,46.6262741088867,130.064315795898,65.8301391601562,-24.3220252990723,0.171673163771629,231.081390380859,25.9757251739502,491.419342041016,445.384765625,0.209280341863632,2.81120753288269,16.5903301239014,0.139542371034622,1.18048477172852,5.0
+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%2C1-3H3,0.226668730378151,0.971795558929443,0.77333128452301,127.580467224121,435.269439697266,-0.323005825281143,620.264465332031,1.10200691223145,22.0139503479004,71.8086547851562,0.0391115844249725,-0.017588896676898,307.68896484375,-9.8999090194702,-102.328247070312,47.5914459228516,15.8748607635498,31.9138603210449,-5.57216262817383,0.254213362932205,244.991348266602,29.2665538787842,546.975036621094,349.115814208984,0.0282044298946857,0.0,12.390549659729,0.0930694490671158,0.0,3.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.367618501186371,0.926253259181976,0.632381498813629,135.218200683594,232.603881835938,-0.197908014059067,125.222671508789,0.340443581342697,14.8026857376099,49.7362442016602,0.0402441471815109,-0.0563254877924919,97.3856735229492,-20.7177581787109,-26.7755851745605,17.8407573699951,27.1256885528564,35.5204429626465,-7.62044906616211,0.489779651165009,85.5568466186523,8.29924201965332,340.696411132812,46.0596618652344,0.0737467631697655,13.2856111526489,5.4447546005249,0.155686259269714,3.58530688285828,1.0
+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%29,0.418534606695175,0.855576515197754,0.581465423107147,259.451629638672,360.453216552734,-0.576692938804626,496.663421630859,0.801192998886108,24.7536773681641,160.835327148438,0.0399314127862453,-0.0532011650502682,101.001586914062,-32.9796600341797,-221.612731933594,26.2671375274658,89.5288238525391,57.7333374023438,-20.4442520141602,0.243494555354118,223.446701049805,16.0148620605469,530.376037597656,307.884063720703,0.144423484802246,8.32827281951904,15.3449239730835,0.160020217299461,4.57010793685913,4.0
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.542985022068024,0.850281655788422,0.457014977931976,207.649200439453,174.772399902344,-0.485566765069962,156.290985107422,0.408687651157379,17.0177745819092,79.409538269043,0.0445000343024731,-0.0888636112213135,-32.8768005371094,-33.9833641052246,-71.0123291015625,21.1207580566406,57.2555274963379,51.0011367797852,-12.9959716796875,0.33808359503746,66.8367385864258,6.07924222946167,325.166076660156,59.7690467834473,0.149718344211578,12.9246845245361,6.50796413421631,0.138910114765167,2.27707529067993,2.0
+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%2C17H2,0.534349739551544,0.970687210559845,0.465650260448456,309.000640869141,269.273498535156,-0.836926698684692,421.750335693359,0.729325950145721,17.8664932250977,178.687072753906,0.030896233394742,-0.0702411830425262,-39.7271308898926,-40.6186599731445,-279.869110107422,40.394100189209,16.9508228302002,58.4851531982422,-23.4887199401855,0.170457869768143,155.713897705078,23.4058971405029,561.323303222656,243.887313842773,0.0293127819895744,0.0,10.3317308425903,0.266108602285385,4.51075983047485,1.0
+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%2C4-5H2,0.417085468769073,1.0,0.582914531230927,202.941360473633,283.628845214844,-0.275787949562073,187.542892456055,0.385438501834869,13.3005447387695,98.745216369629,0.0273353047668934,-0.0432404242455959,80.687484741211,-21.0395011901855,-65.2929458618164,31.1587238311768,0.0,34.3400459289551,-10.2371940612793,0.1916214376688,138.005340576172,13.2812767028809,486.570190429688,91.2527847290039,0.0,15.700252532959,6.47164869308472,0.196880087256432,1.92559170722961,0.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.279701054096222,0.85498309135437,0.720298945903778,152.769134521484,393.418090820312,-0.479760974645615,674.815673828125,1.23550248146057,20.5620002746582,83.4405517578125,0.0376464314758778,-0.0438095554709435,240.648956298828,-23.9282188415527,-143.122528076172,36.96630859375,79.2063751220703,44.4902191162109,-13.0692882537842,0.206955119967461,214.879943847656,30.8576908111572,466.980865478516,368.575714111328,0.145016893744469,3.34770512580872,11.2307024002075,0.162674844264984,1.04364454746246,6.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.399311453104019,0.884350419044495,0.600688517093658,195.249526977539,293.715972900391,-0.420803368091583,309.524475097656,0.633019030094147,24.166576385498,95.4702835083008,0.0494238883256912,-0.0509578734636307,98.4664459228516,-24.9166412353516,-100.60871887207,34.2215156555176,56.5486679077148,49.0832176208496,-12.1833782196045,0.286995559930801,143.616973876953,14.078483581543,432.416839599609,151.346786499023,0.115649610757828,5.61260414123535,11.8166217803955,0.117761731147766,3.5690290927887,2.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.34739887714386,0.730463981628418,0.65260112285614,124.062538146973,233.055877685547,-0.367768347263336,246.720916748047,0.690865874290466,22.9378852844238,44.3050193786621,0.0642304793000221,-0.0763982459902763,108.99333190918,-27.2832221984863,-46.9028053283691,19.3295516967773,96.2562713623047,50.2211074829102,-9.74334144592285,0.258414387702942,83.2285461425781,8.61044883728027,260.862152099609,88.1085815429688,0.269536018371582,10.1559009552002,8.19154167175293,0.230724766850471,0.943277776241302,4.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.34992054104805,0.709295392036438,0.650079429149628,126.555168151855,235.113128662109,-0.27420175075531,184.237335205078,0.509409725666046,19.3395214080811,45.7709922790527,0.0534730888903141,-0.0601150915026665,108.557960510254,-21.7417221069336,-35.8666725158691,22.7783432006836,105.138633728027,41.081241607666,-7.86329174041748,0.354353904724121,85.0329666137695,11.6196556091309,256.529663085938,66.6328048706055,0.29070457816124,7.23567485809326,6.99449157714844,0.340491086244583,11.7894926071167,1.0
+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%29,0.424497902393341,0.437653481960297,0.575502097606659,167.414001464844,226.967208862305,-0.627788722515106,335.6611328125,0.851108372211456,29.9634819030762,66.0249328613281,0.0759759396314621,-0.110013112425804,59.5532073974609,-43.3871040344238,-97.6440811157227,24.3823432922363,221.778900146484,73.3505859375,-17.1110591888428,0.241906017065048,89.511604309082,9.70365619659424,172.602310180664,132.378448486328,0.562346518039703,6.76520299911499,11.8170347213745,0.191587507724762,2.98848366737366,2.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.332675844430923,0.875910639762878,0.667324125766754,94.2784118652344,189.115798950195,-0.214184284210205,121.757049560547,0.429638475179672,12.7240257263184,26.7179546356201,0.0448986813426018,-0.0563504137098789,94.837387084961,-15.9693803787231,-17.2016277313232,14.3807582855225,35.166202545166,28.6934070587158,-4.52562999725342,0.413182497024536,53.5943183898926,10.8192415237427,248.227996826172,34.505241394043,0.124089352786541,4.94070672988892,3.60591506958008,0.206047922372818,1.42558443546295,2.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.391133964061737,0.418791621923447,0.608866035938263,114.26392364502,177.871078491211,-0.418970137834549,190.52978515625,0.6521977186203,24.7024707794189,33.3804931640625,0.08455840498209,-0.112292349338531,63.6071624755859,-32.8045272827148,-35.7561111450195,13.5111722946167,169.791305541992,57.5069961547852,-9.5833511352539,0.32166463136673,51.9623718261719,7.01282787322998,122.343696594238,55.6604232788086,0.581208348274231,11.5607318878174,7.21645641326904,0.249284565448761,2.28918170928955,2.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.277750104665756,0.961268126964569,0.722249865531921,102.434997558594,266.367736816406,-0.178530588746071,171.214279174805,0.464243531227112,11.3656454086304,37.7783050537109,0.0308176837861538,-0.022812420502305,163.932723999023,-8.4132833480835,-24.2829189300537,25.6083087921143,14.2844295501709,19.7789287567139,-3.10284161567688,0.469850182533264,98.2371368408203,13.5516910552979,354.518280029297,63.1442947387695,0.038731899112463,6.71154165267944,4.19168090820312,0.193095520138741,2.88764762878418,1.0
+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%2C1-2H3,0.205610170960426,0.914834082126617,0.794389843940735,143.019332885742,552.565612792969,-0.288642048835754,775.709106445312,1.11518955230713,34.4179229736328,99.4820938110352,0.0494805462658405,-0.033240731805563,409.546264648438,-23.121753692627,-139.656112670898,42.1994819641113,59.2401275634766,57.5396766662598,-16.0831432342529,0.248343825340271,384.356323242188,21.756519317627,636.344787597656,539.571533203125,0.0851659178733826,7.05840492248535,23.9405879974365,0.0884008780121803,2.71438455581665,1.0
+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%2C1H3,0.40111842751503,0.802598297595978,0.598881602287292,191.959518432617,286.601226806641,-0.512269198894501,366.01904296875,0.764833033084869,17.5677356719971,91.8642959594727,0.0367095209658146,-0.0684338063001633,94.6416931152344,-32.7497329711914,-117.320091247559,36.4387245178223,94.4687042236328,50.3174667358398,-15.6727361679077,0.236165687441826,137.15608215332,13.2812767028809,384.092041015625,175.162353515625,0.197401702404022,6.94869804382324,8.40722846984863,0.153319329023361,0.829330027103424,3.0
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.847498953342438,0.623870015144348,0.152501076459885,249.097702026367,44.8232612609863,-0.766379654407501,40.5329551696777,0.137904271483421,10.3810749053955,73.2150344848633,0.0353192761540413,-0.129425346851349,-204.274444580078,-38.0408210754395,-66.2071762084961,12.3307933807373,110.55248260498,48.4218940734863,-11.1809949874878,0.361522018909454,13.1744966506958,3.31120705604553,183.36848449707,11.9134855270386,0.376129955053329,8.30865955352783,3.05121564865112,0.390266239643097,0.0,2.0
+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%2C21-22H2,0.361684441566467,0.850197911262512,0.638315558433533,223.428833007812,394.316375732422,-0.550512731075287,600.18115234375,0.971567511558533,34.7972068786621,138.022079467773,0.0563293844461441,-0.0547003969550133,170.887557983398,-33.7909088134766,-210.080688476562,48.0754814147949,92.539535522461,68.5881118774414,-20.8741703033447,0.198703557252884,243.587051391602,17.264518737793,525.205688476562,370.759033203125,0.14980211853981,3.78643989562988,21.4958076477051,0.122992366552353,4.76691722869873,3.0
+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%2C2H3,0.387755513191223,0.830385982990265,0.612244486808777,241.208648681641,380.855072021484,-0.689892053604126,677.614868164062,1.08930134773254,27.7982959747314,150.047149658203,0.0446872152388096,-0.075014740228653,139.646438598633,-46.663948059082,-266.962890625,43.046272277832,105.510726928711,74.4622421264648,-29.0279502868652,0.185648679733276,236.916137695312,22.795726776123,516.552978515625,421.519622802734,0.169614017009735,4.42527198791504,17.2923126220703,0.155233219265938,0.673698782920837,4.0
+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%29,0.323941737413406,0.873791456222534,0.676058292388916,144.827209472656,302.250762939453,-0.388896077871323,362.855804443359,0.81161642074585,25.1595115661621,64.7490539550781,0.0562754459679127,-0.0457137227058411,157.423553466797,-20.4375991821289,-77.732048034668,32.1235160827637,56.425048828125,45.597110748291,-9.13720035552979,0.258128225803375,135.129653930664,13.7144842147827,390.652923583984,162.224838256836,0.126208513975143,3.6020872592926,11.2482633590698,0.103372484445572,3.1192102432251,2.0
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.260592311620712,0.830137193202972,0.739407658576965,98.3655242919922,279.103485107422,-0.166008293628693,177.800674438477,0.471033841371536,18.986946105957,37.1299362182617,0.0503006763756275,-0.0508259572088718,180.737945556641,-19.1852226257324,-23.6533336639404,14.1479301452637,64.1179428100586,38.1721687316895,-7.2418270111084,0.425365328788757,105.352912902832,9.61207008361816,313.351043701172,67.1142425537109,0.169862806797028,17.614429473877,7.16698360443115,0.2207190990448,5.05365514755249,2.0
+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%29,0.484472006559372,0.652463257312775,0.515527963638306,319.035675048828,339.486724853516,-1.17520177364349,823.505615234375,1.25053548812866,35.1485443115234,210.092132568359,0.0533748641610146,-0.0836324393749237,20.4510478973389,-55.0738334655762,-509.628326416016,52.3251037597656,228.860733032227,90.2223739624023,-36.2673530578613,0.135082826018333,223.559600830078,26.3368988037109,429.661651611328,542.296875,0.347536772489548,2.35052037239075,23.1461029052734,0.121322743594646,1.52999007701874,9.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.355366945266724,0.759020626544952,0.644633054733276,150.8857421875,273.705627441406,-0.458880662918091,353.432495117188,0.832406222820282,24.1852931976318,64.0647811889648,0.0569613389670849,-0.0753517895936966,122.819892883301,-31.9937191009521,-82.7260131835938,26.6739292144775,102.317764282227,56.179012298584,-13.5842571258545,0.297167658805847,116.213050842285,14.7640695571899,322.273620605469,150.064376831055,0.240979373455048,8.50531196594238,10.2688665390015,0.163438007235527,3.30825901031494,1.0
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.439441531896591,0.937729179859161,0.560558438301086,219.865158081055,280.463439941406,-0.554916679859161,354.162780761719,0.707860350608826,21.8929500579834,110.004829406738,0.0437571406364441,-0.0666285157203674,60.5982627868652,-33.3361511230469,-138.911575317383,31.5655155181885,31.1558780670166,55.2290992736816,-16.6790294647217,0.280671060085297,140.323867797852,17.7904834747314,469.172698974609,177.197769165039,0.0622708313167095,4.73197031021118,10.9536685943604,0.116886273026466,3.51785111427307,2.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.308278471231461,0.846145689487457,0.691721498966217,95.7022247314453,214.738586425781,-0.213368311524391,148.626693725586,0.478760153055191,11.1956157684326,29.7098751068115,0.0360636077821255,-0.0677568167448044,119.03636932373,-21.034481048584,-20.5630512237549,16.1783447265625,47.7626647949219,32.230094909668,-6.52996110916138,0.564998209476471,66.6636199951172,10.3636560440063,262.678161621094,46.1397895812988,0.153854325413704,18.761531829834,3.47557592391968,0.303674966096878,4.42038631439209,2.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.645502924919128,1.0,0.354497075080872,162.364181518555,89.167106628418,-0.183090403676033,25.2913513183594,0.100549526512623,4.19347763061523,40.839672088623,0.0166717935353518,-0.0915452018380165,-73.1970825195312,-23.0264835357666,-11.5837621688843,12.2871723175049,0.0,27.2199611663818,-5.79188108444214,0.5,22.428316116333,6.95282793045044,251.531295776367,6.36156606674194,0.0,40.5910453796387,1.05479085445404,0.168603703379631,0.281025022268295,0.0
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.366581082344055,0.92855978012085,0.633418917655945,143.11930847168,247.297210693359,-0.272599726915359,183.89697265625,0.47102764248848,15.4671974182129,55.8761444091797,0.0396171696484089,-0.0337701849639416,104.177894592285,-13.18443775177,-41.5510292053223,20.3351020812988,27.8914527893066,28.6516361236572,-5.14742231369019,0.364396899938583,96.5489120483398,13.9848976135254,362.525054931641,71.7964172363281,0.0714402496814728,4.63638591766357,6.038649559021,0.189083307981491,2.60595297813416,2.0
+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%2Fh1-5H3,0.323041379451752,0.689445912837982,0.676958620548248,174.925567626953,366.570281982422,-0.767973065376282,871.455261230469,1.60934793949127,26.1550445556641,94.7214660644531,0.0483014658093452,-0.073005810379982,191.644729614258,-39.532341003418,-225.183334350586,44.731861114502,168.16374206543,65.687385559082,-21.4065990447998,0.160570204257965,198.496292114258,28.2301406860352,373.332122802734,471.889404296875,0.310554087162018,0.905425667762756,14.1628475189209,0.0888064578175545,0.622772097587585,7.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.352536886930466,1.0,0.647463142871857,91.3268814086914,167.729370117188,-0.130632162094116,62.1519355773926,0.239916756749153,10.3586559295654,23.6588001251221,0.0399861261248589,-0.021772027015686,76.4024887084961,-5.64017963409424,-8.76674270629883,14.5607576370239,0.0,15.9988355636597,-1.46112382411957,0.16666667163372,43.451343536377,6.559241771698,259.056243896484,16.1008472442627,0.0,2.26430296897888,2.68347454071045,0.16666667163372,5.40515375137329,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.829050660133362,1.0,0.170949354767799,318.314544677734,65.636116027832,-0.822722494602203,65.1351165771484,0.169644489884377,3.80432224273682,122.217079162598,0.00990836229175329,-0.13712041079998,-252.678421020508,-52.6474761962891,-121.284194946289,27.6407585144043,0.0,56.4517974853516,-20.2140331268311,0.16666667163372,25.2010307312012,9.07924175262451,383.950653076172,25.0086708068848,0.0,9.05337142944336,1.46067202091217,0.108260042965412,0.0,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.355366945266724,0.759020626544952,0.644633054733276,150.8857421875,273.705627441406,-0.458880662918091,353.432495117188,0.832406222820282,24.1852931976318,64.0647811889648,0.0569613389670849,-0.0753517895936966,122.819892883301,-31.9937191009521,-82.7260131835938,26.6739292144775,102.317764282227,56.179012298584,-13.5842571258545,0.297167658805847,116.213050842285,14.7640695571899,322.273620605469,150.064376831055,0.240979373455048,8.50531196594238,10.2688665390015,0.163438007235527,3.30825901031494,1.0
+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%2C1-2H3,0.288612514734268,0.909863531589508,0.711387455463409,198.060195922852,488.189300537109,-0.428419023752213,724.672546386719,1.05598998069763,19.2040920257568,135.918716430664,0.0279841255396605,-0.0377511046826839,290.129089355469,-25.9066772460938,-201.75895690918,55.6562042236328,61.8560943603516,45.110767364502,-17.7784442901611,0.212721720337868,335.019653320312,38.8197975158691,624.393432617188,497.306182861328,0.0901364535093307,2.46563577651978,13.1787986755371,0.107027642428875,0.484686017036438,1.0
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.30853545665741,0.961028695106506,0.69146454334259,121.483917236328,272.259887695312,-0.256169557571411,226.050842285156,0.574106395244598,19.671667098999,47.8335380554199,0.0499605797231197,-0.0270985681563616,150.775955200195,-10.6698932647705,-39.7150382995605,29.554723739624,15.3447170257568,30.3415603637695,-4.20120429992676,0.363657981157303,107.200637817383,11.3652772903442,378.399078369141,89.0061111450195,0.0389713235199451,5.58022880554199,7.74559688568115,0.149490654468536,4.45127487182617,1.0
+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%29,0.508808076381683,0.743513524532318,0.491191923618317,530.749694824219,512.373840332031,-2.25384283065796,2269.63793945312,2.17580938339233,45.886604309082,553.637512207031,0.0439896173775196,-0.0781800076365471,-18.3758220672607,-81.5514068603516,-2452.42163085938,78.3845825195312,267.547058105469,127.438011169434,-85.0681915283203,0.0887326970696449,534.46923828125,42.9474182128906,775.576477050781,2367.51293945312,0.256486445665359,2.8883683681488,47.8653984069824,0.052032433450222,0.00981809943914413,12.0
+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,,,,,,,,,,,,,,,,25.5935516357422,,,,,,13.7644491195679,,,,,,,,2.0
+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%2C1-5H3,0.223455503582954,0.742991387844086,0.776544511318207,174.173110961914,605.280090332031,-0.633527874946594,1716.05456542969,2.20161318778992,32.2653312683105,135.759796142578,0.0413948260247707,-0.0609662607312202,431.106994628906,-47.5203475952148,-384.898162841797,81.6708908081055,200.326187133789,79.7856826782227,-37.0398902893066,0.13845020532608,471.787536621094,49.0591087341309,579.127075195312,1337.58422851562,0.257008612155914,0.0,25.1493167877197,0.0744908526539803,1.25074863433838,6.0
+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%2C1-3H3,0.349084198474884,0.935695767402649,0.650915801525116,220.249099731445,410.684936523438,-0.513213932514191,603.777587890625,0.956958413124084,20.232629776001,138.962646484375,0.0320677421987057,-0.0394537188112736,190.435836791992,-24.892692565918,-204.299041748047,45.841480255127,40.571720123291,45.1253242492676,-15.7056474685669,0.223976761102676,259.115081787109,23.7945194244385,590.3623046875,380.94384765625,0.0643042251467705,1.25020635128021,12.7654542922974,0.199655324220657,0.0376733429729939,2.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.34082418680191,1.0,0.65917581319809,87.4901504516602,169.211547851562,-0.114601768553257,56.8971977233887,0.221647158265114,9.49175930023193,22.458869934082,0.036975834518671,-0.0296481158584356,81.7213973999023,-7.61072158813477,-7.55177068710327,11.0407581329346,0.0,17.102481842041,-1.9536851644516,0.293559193611145,43.4368896484375,6.559241771698,256.701690673828,14.6056079864502,0.0,6.96095895767212,2.4365508556366,0.181896656751633,4.86492729187012,0.0
+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%2C1H3,0.457701236009598,0.872407793998718,0.542298793792725,248.555068969727,294.495849609375,-0.555842339992523,357.642150878906,0.658579409122467,19.0142440795898,134.978057861328,0.0350137427449226,-0.0644991025328636,45.9407768249512,-35.026294708252,-163.920288085938,36.7091369628906,69.2890777587891,54.0405387878418,-19.0210609436035,0.236823976039886,159.926239013672,13.0108633041382,473.761840820312,194.217895507812,0.127592235803604,9.55692577362061,10.3257026672363,0.161840945482254,0.427533090114594,2.0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.416619420051575,1.0,0.583380579948425,144.223510742188,201.952178955078,-0.206873208284378,100.279754638672,0.289678782224655,12.527322769165,49.9266738891602,0.036187756806612,-0.0230410937219858,57.7286643981934,-7.97626686096191,-24.7911911010742,22.9343433380127,0.0,20.503589630127,-2.76118969917297,0.123182572424412,69.9109344482422,8.74565601348877,346.175689697266,34.714412689209,0.0,1.64641845226288,4.33665466308594,0.125589475035667,2.74217867851257,0.0
+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%2C1-4H3,0.268546879291534,0.637815773487091,0.731453120708466,161.321060180664,439.397338867188,-0.706254422664642,1155.57604980469,1.92365670204163,32.6038017272949,96.9085235595703,0.0542746819555759,-0.075397677719593,278.076293945312,-45.2927703857422,-254.860809326172,58.6822052001953,217.570709228516,77.8965759277344,-27.2082023620605,0.148823067545891,263.954071044922,31.5677967071533,383.147705078125,694.17578125,0.362184196710587,3.82719564437866,19.5857028961182,0.0803022682666779,1.2310802936554,6.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.317360639572144,0.971443951129913,0.682639360427856,236.654479980469,509.041229248047,-0.26444485783577,424.165161132812,0.568818032741547,16.7231178283691,176.472229003906,0.0224261954426765,-0.0230326615273952,272.386749267578,-17.1753559112549,-147.047744750977,29.6158599853516,21.2941074371338,33.8984718322754,-12.8075895309448,0.322016716003418,379.58984375,21.8641395568848,724.401611328125,316.298126220703,0.02855602838099,5.72844219207764,12.4703559875488,0.164783552289009,4.03540229797363,2.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.227184921503067,0.65677809715271,0.772815048694611,70.5615615844727,240.029296875,-0.167172819375992,176.624282836914,0.568671822547913,23.4257907867432,21.9157752990723,0.0754233077168465,-0.0609588585793972,169.467727661133,-18.9332637786865,-16.1266078948975,10.5227575302124,106.601585388184,42.3590545654297,-5.8804988861084,0.384911775588989,74.5509033203125,7.51724195480347,203.989273071289,54.8578872680664,0.34322190284729,17.6485786437988,7.27583646774292,0.275110989809036,11.956883430481,3.0
+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%29,0.299303561449051,0.876565873622894,0.700696468353271,147.831893920898,346.087738037109,-0.440818876028061,509.723358154297,1.03199648857117,27.9889888763428,73.0170745849609,0.0566670894622803,-0.0478627569973469,198.255828857422,-23.6403541564941,-107.540672302246,34.8618965148926,60.9665336608887,51.6293411254883,-11.6764345169067,0.212946712970734,170.939529418945,17.7181053161621,432.953094482422,251.762359619141,0.123434118926525,3.86342787742615,13.8243103027344,0.127654105424881,5.15374565124512,5.0
+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%29,0.627160429954529,0.898986220359802,0.372839540243149,398.741241455078,237.047012329102,-0.72870934009552,275.429290771484,0.433209180831909,15.9352016448975,253.514999389648,0.025063693523407,-0.0709028989076614,-161.694244384766,-45.079231262207,-294.563781738281,34.716724395752,64.2233810424805,61.0144348144531,-28.6608467102051,0.296468198299408,150.711700439453,14.1852769851685,571.564880371094,175.114715576172,0.101013794541359,10.1992378234863,10.1314144134521,0.188881888985634,3.80239319801331,2.0
+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%29,0.163054510951042,0.876221716403961,0.836945474147797,86.507080078125,444.033782958984,-0.236651539802551,644.454895019531,1.21471297740936,21.3798160552979,45.8955421447754,0.0402981527149677,-0.0315516255795956,357.526702880859,-16.7394256591797,-66.6111679077148,38.7982406616211,65.6694259643555,38.1192436218262,-8.88094997406006,0.259942978620529,235.578063964844,27.7837600708008,464.871459960938,341.90966796875,0.123778253793716,6.8624701499939,11.3428659439087,0.145979359745979,3.10987591743469,4.0
+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%29,0.429466009140015,0.752540051937103,0.570533990859985,261.851501464844,347.862670898438,-0.656858623027802,532.048156738281,0.872618973255157,27.0184555053711,159.654571533203,0.0443133115768433,-0.0847485437989235,86.0111541748047,-51.6723899841309,-244.188110351562,44.3730659484863,150.879821777344,78.6908493041992,-31.5053882598877,0.216754674911499,212.096801757812,24.5489330291748,458.834350585938,324.397308349609,0.247459918260574,10.3334798812866,16.4735355377197,0.169248566031456,4.99795818328857,3.0
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.311491012573242,0.929135978221893,0.688508987426758,130.756225585938,289.019073486328,-0.370817601680756,344.065643310547,0.819642424583435,17.7386837005615,54.8882331848145,0.0422575697302818,-0.0423478037118912,158.262832641602,-17.7765617370605,-65.3422470092773,32.4683074951172,29.746955871582,35.5152473449707,-7.46216154098511,0.253031075000763,121.323059082031,18.4716911315918,390.0283203125,144.430252075195,0.0708639994263649,3.4280948638916,7.44626092910767,0.108870349824429,0.332364052534103,3.0
+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%29,0.334080725908279,0.794909834861755,0.665919303894043,143.353485107422,285.744873046875,-0.393227934837341,336.33447265625,0.783816754817963,18.52268409729,61.5127487182617,0.0431665256619453,-0.0584882944822311,142.391372680664,-25.0972309112549,-72.4032516479492,33.5215148925781,88.0038604736328,43.6199150085449,-10.7691812515259,0.23630228638649,122.612655639648,17.078483581543,341.094482421875,144.320571899414,0.205090194940567,11.8592891693115,7.94805383682251,0.160922482609749,2.98322534561157,4.0
+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%29,0.193000122904778,0.81058794260025,0.806999862194061,227.607208251953,951.703918457031,-1.06722176074982,5262.5830078125,4.46242094039917,45.6376190185547,268.419708251953,0.0386985391378403,-0.0476449690759182,724.096740722656,-56.1882438659668,-1484.26513671875,128.377990722656,223.375778198242,101.825859069824,-66.2634201049805,0.0708436220884323,1122.35510253906,78.5640029907227,955.935363769531,6206.22265625,0.189412072300911,0.0,53.8209533691406,0.0467664711177349,0.0176489092409611,14.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.75333571434021,0.555730998516083,0.246664300560951,214.468292236328,70.2232360839844,-0.646868526935577,60.2987480163574,0.211803808808327,15.0758457183838,61.0573043823242,0.0529550202190876,-0.14242148399353,-144.245056152344,-40.5461883544922,-52.4282188415527,10.8175859451294,126.479614257812,55.6220359802246,-11.5431566238403,0.382776528596878,19.9919605255127,3.98441410064697,158.2119140625,17.1665420532227,0.444268971681595,13.026743888855,4.29196548461914,0.354477733373642,8.27170276641846,2.0
+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%2C16-17H2,0.484122574329376,0.924652218818665,0.515877425670624,243.169479370117,259.119598388672,-0.583837985992432,312.490844726562,0.622133433818817,21.0401706695557,122.141380310059,0.0418885685503483,-0.0619125626981258,15.9501276016235,-31.0980052947998,-147.299011230469,37.4415168762207,37.8463745117188,52.1381759643555,-15.6201887130737,0.249430686235428,130.152954101562,12.6384840011597,464.442718505859,156.960739135742,0.075347788631916,4.73838949203491,10.568247795105,0.102954588830471,3.18631529808044,2.0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.121498301625252,0.87850171327591,0.87850171327591,29.746955871582,215.087371826172,-0.0633384957909584,112.127578735352,0.457973271608353,12.4668111801147,7.28307580947876,0.0509193763136864,-0.0319799557328224,185.340423583984,-7.82979106903076,-3.79675316810608,11.0543441772461,29.746955871582,20.2966022491455,-1.91700160503387,0.515679061412811,52.660774230957,8.74565601348877,215.087371826172,27.4526805877686,0.121498301625252,10.0696458816528,3.05230331420898,0.263350993394852,5.91907739639282,2.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.41804164648056,0.98573124408722,0.58195835351944,289.067687988281,402.412933349609,-0.34848091006279,335.452758789062,0.485122442245483,14.4659967422485,199.884704589844,0.0209203213453293,-0.0253588929772377,113.345230102539,-17.5351829528809,-166.624557495117,29.6158599853516,9.86656475067139,32.0011787414551,-12.1252384185791,0.308597147464752,278.2607421875,21.8641395568848,681.614074707031,231.959075927734,0.0142687503248453,0.0,10.0029563903809,0.168968960642815,2.23528790473938,2.0
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.332322835922241,0.916996240615845,0.667677164077759,148.224136352539,297.800415039062,-0.274045646190643,245.577178955078,0.550591170787811,22.2112216949463,66.1116027832031,0.0497982054948807,-0.0384073182940483,149.576263427734,-17.1306076049805,-54.5180625915527,29.554723739624,37.0217056274414,39.3418273925781,-7.64067125320435,0.366758733987808,132.826293945312,11.3652772903442,409.002838134766,109.533447265625,0.0830037444829941,13.5780344009399,9.90675067901611,0.150490432977676,4.54096937179565,1.0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.598596632480621,1.0,0.401403367519379,218.989944458008,146.848968505859,-0.273067116737366,66.9893951416016,0.18311171233654,12.7210140228271,80.1150512695312,0.0347721725702286,-0.0908041968941689,-72.140983581543,-33.2197113037109,-36.5467910766602,12.0603790283203,0.0,45.9407234191895,-12.1530628204346,0.371445685625076,53.7230682373047,4.53962087631226,365.838928222656,24.5073280334473,0.0,25.9774417877197,4.65384197235107,0.390548408031464,9.997727394104,0.0
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.204040735960007,1.0,0.795959234237671,72.7290420532227,283.714691162109,-0.0965748652815819,134.285461425781,0.37673681974411,9.08636379241943,25.9238090515137,0.0254917200654745,-0.0222442038357258,210.985641479492,-7.9288067817688,-12.2700414657593,21.5635166168213,0.0,17.0151710510254,-2.82617354393005,0.344212561845779,101.128318786621,14.7364835739136,356.443725585938,47.8652114868164,0.0,2.12895846366882,3.23877716064453,0.0949890539050102,2.20011615753174,1.0
+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%29,0.22292385995388,0.816108286380768,0.777076125144958,162.78288269043,567.434509277344,-0.422378927469254,1075.13110351562,1.47234392166138,32.3659172058105,118.866882324219,0.0443236753344536,-0.0450156293809414,404.651611328125,-32.8711929321289,-225.219802856445,53.1894111633301,134.280944824219,65.2371139526367,-24.003116607666,0.188812732696533,414.350524902344,32.7525901794434,595.936462402344,785.079406738281,0.183891728520393,5.87724924087524,23.6341552734375,0.11564339697361,3.1696949005127,2.0
+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%2C1-4H3,0.324082493782043,0.985342860221863,0.675917506217957,210.344223022461,438.701049804688,-0.352195739746094,476.757141113281,0.734551429748535,19.878044128418,136.522933959961,0.0306265894323587,-0.0127080306410789,228.356842041016,-8.24808788299561,-148.365905761719,46.7894477844238,9.51313495635986,28.1261310577393,-5.35338258743286,0.258293598890305,284.736846923828,28.0105533599854,639.532165527344,309.436981201172,0.0146571211516857,1.31607580184937,12.9017505645752,0.0585708767175674,0.78260749578476,2.0
+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%29,0.615082621574402,0.671819150447845,0.384917348623276,659.635803222656,412.798583984375,-3.54348993301392,2378.13208007812,2.21750807762146,54.9973678588867,707.416076660156,0.051282737404108,-0.12549002468586,-246.837173461914,-134.579818725586,-4075.4228515625,103.355033874512,351.952423095703,189.577178955078,-144.328018188477,0.0622641332447529,442.699401855469,54.0569686889648,720.48193359375,2550.39038085938,0.328180849552155,1.48595154285431,58.981071472168,0.0515727698802948,0.0311079621315002,20.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.49403327703476,1.0,0.50596672296524,187.053497314453,191.571792602539,-0.175123825669289,67.9079513549805,0.179353967308998,11.0786876678467,70.8231887817383,0.0292602945119143,-0.0680654942989349,4.51829767227173,-25.7713184356689,-25.1052474975586,12.3071718215942,0.0,36.8500061035156,-9.7576732635498,0.476484477519989,72.5339279174805,5.21282815933228,378.625305175781,25.7116680145264,0.0,36.1017227172852,4.19467163085938,0.231378927826881,11.6038112640381,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.842758417129517,1.0,0.157241567969322,231.120681762695,43.1224174499512,-0.430949360132217,22.050895690918,0.0804063826799393,2.53023409843445,63.3832550048828,0.00922624487429857,-0.108414486050606,-187.998275756836,-29.7319259643555,-32.4113922119141,13.5735864639282,0.0,32.2621612548828,-8.15377616882324,0.326859712600708,11.8260259628296,3.86641407012939,274.243103027344,6.04730606079102,0.0,20.0443077087402,0.693899273872375,0.558782637119293,0.0,0.0
+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%29,0.399609208106995,0.724547386169434,0.600390791893005,246.365447998047,370.150482177734,-0.959479987621307,888.748229980469,1.44156575202942,34.070484161377,151.888229370117,0.0552629381418228,-0.0906391590833664,123.785049438477,-55.880485534668,-364.690582275391,41.1020660400391,169.820938110352,89.9509735107422,-34.4512100219727,0.14510703086853,228.203689575195,27.6799335479736,446.695007324219,547.927490234375,0.275452613830566,3.52914094924927,21.0049953460693,0.167336493730545,0.0,7.0
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.289577931165695,0.941733658313751,0.710422039031982,98.0717163085938,240.599533081055,-0.172608107328415,143.413650512695,0.423459768295288,14.4298057556152,33.2140731811523,0.0426071174442768,-0.0285832416266203,142.527801513672,-9.68032264709473,-19.7978420257568,19.4211368560791,19.7331295013428,24.11012840271,-3.2784469127655,0.507396936416626,81.4841384887695,9.17886257171631,318.938110351562,48.5700798034668,0.0582663230597973,10.0125293731689,4.88696050643921,0.208197668194771,4.95579671859741,1.0
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.407701432704926,0.588222742080688,0.592298567295074,122.400680541992,177.820693969727,-0.382254332304001,166.721832275391,0.55532968044281,19.6670379638672,36.7472991943359,0.0655084550380707,-0.095264859497547,55.4200096130371,-28.6005458831787,-34.4536819458008,11.317964553833,123.624328613281,48.2675857543945,-8.5864953994751,0.34726619720459,53.385570526123,7.38203477859497,176.597045898438,50.0534591674805,0.411777257919312,12.5401992797852,5.90446519851685,0.298696279525757,3.21260952949524,3.0
+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,0.602276384830475,0.961513459682465,0.397723585367203,365.000610351562,241.034439086914,-0.606067836284637,242.551803588867,0.400227338075638,17.3468894958496,221.203170776367,0.0286235734820366,-0.0651031211018562,-123.966178894043,-39.454776763916,-222.595687866211,33.6535491943359,23.3241901397705,56.8016662597656,-23.9109783172607,0.305923640727997,146.075317382812,11.6644487380981,582.710876464844,146.994903564453,0.0384865365922451,7.13542079925537,10.5128231048584,0.125786408782005,0.78325092792511,0.0
+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%29,0.311793863773346,0.768796741962433,0.688206136226654,207.569808959961,458.157867431641,-0.702254712581635,1031.91101074219,1.55004978179932,54.0504302978516,138.184967041016,0.0811900049448013,-0.0687142089009285,250.58805847168,-45.7449493408203,-311.234588623047,40.1554794311523,153.918411254883,99.7953796386719,-30.4536781311035,0.139427900314331,305.008361816406,20.5645198822021,511.809265136719,686.9716796875,0.231203258037567,0.932173430919647,35.9828681945801,0.0840854421257973,3.88211703300476,7.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.566233694553375,1.0,0.433766335248947,183.569549560547,140.624435424805,-0.168652877211571,41.8850288391113,0.129197433590889,14.3933076858521,59.5121383666992,0.0443972088396549,-0.0843264386057854,-42.9451141357422,-27.3381233215332,-17.7257099151611,7.45358610153198,0.0,41.7314300537109,-8.86285495758057,0.5,45.5895919799805,3.0264139175415,324.193969726562,13.5788745880127,0.0,40.5810012817383,4.66622352600098,0.500762104988098,26.362642288208,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.112655453383923,0.933382332324982,0.887344539165497,36.9386405944824,290.951751708984,-0.0549022443592548,141.794326782227,0.432444274425507,10.101185798645,12.1118259429932,0.0308065917342901,-0.0268728099763393,254.013122558594,-8.81133651733398,-5.90265655517578,17.603515625,21.8432884216309,18.9125232696533,-2.88915276527405,0.77616161108017,95.400291442871,15.0344839096069,306.047119140625,46.4930000305176,0.0666176527738571,16.9539222717285,3.31208181381226,0.123332180082798,0.0,1.0
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.141047045588493,0.826851785182953,0.858952939510345,50.223331451416,305.851715087891,-0.129851877689362,281.575714111328,0.790776252746582,15.5685291290283,17.8832759857178,0.0437226071953773,-0.0475462377071381,255.628387451172,-16.9300289154053,-16.463846206665,21.4991016387939,61.6537551879883,32.4985580444336,-6.02836084365845,0.427290380001068,108.90616607666,17.2208976745605,294.421295166016,100.262077331543,0.173148199915886,15.5029811859131,5.54356479644775,0.227923065423965,4.49757528305054,2.0
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.199215218424797,0.858013212680817,0.800784766674042,91.056900024414,366.021148681641,-0.173273459076881,318.357940673828,0.69650673866272,15.708909034729,41.6201095581055,0.0343681126832962,-0.0354543291032314,274.964233398438,-16.205394744873,-36.2003479003906,27.7506885528564,64.899055480957,31.9143047332764,-7.40713024139404,0.325070351362228,167.300216674805,20.4293117523193,392.178985595703,145.514419555664,0.141986817121506,12.516321182251,7.18019723892212,0.239992961287498,3.25295305252075,3.0
+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%2C1-2H3,0.252652674913406,0.861676394939423,0.747347295284271,158.871292114258,469.941711425781,-0.393500089645386,731.922180175781,1.16397428512573,31.8536205291748,99.9003372192383,0.0506567433476448,-0.0485226847231388,311.070404052734,-30.5116939544678,-155.592224121094,39.1126861572266,86.9796829223633,62.3653144836426,-19.1861515045166,0.222817689180374,295.505462646484,20.0033111572266,541.833312988281,460.2421875,0.138323605060577,3.45834922790527,20.0299701690674,0.0797325149178505,1.75149953365326,2.0
+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%29,0.158748045563698,0.88727867603302,0.841251969337463,70.7209167480469,374.770629882812,-0.200086817145348,472.362731933594,1.06031811237335,21.5963172912598,31.5055694580078,0.0484775044023991,-0.0342537388205528,304.049713134766,-15.2597503662109,-39.709774017334,34.0022735595703,50.2163963317871,36.8560676574707,-6.7980899810791,0.234623789787292,166.957153320312,22.977725982666,395.275146484375,210.433609008789,0.112721316516399,2.14908504486084,9.6209774017334,0.149167090654373,5.70879507064819,4.0
+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%2C3-4H2,0.523874640464783,0.80561488866806,0.476125359535217,236.663269042969,215.09228515625,-0.633404552936554,260.063049316406,0.575672030448914,12.2424793243408,106.913948059082,0.0270997863262892,-0.0784631669521332,-21.5709934234619,-35.4461708068848,-129.267150878906,33.3183441162109,87.8145523071289,47.6886520385742,-16.0130062103271,0.230439200997353,97.1691360473633,16.1816558837891,363.941009521484,117.484931945801,0.194385096430779,7.92767715454102,5.53060817718506,0.273214757442474,0.0,3.0
+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,,,,,,,,,,,,,,,,29.5861721038818,,,,,,16.0738277435303,,,,,,,,3.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.297832548618317,0.542404890060425,0.702167451381683,82.6456680297852,194.844711303711,-0.198418349027634,129.807067871094,0.4677894115448,22.6488018035889,22.9333782196045,0.0816201269626617,-0.0975498482584953,112.19905090332,-27.0691452026367,-15.2783937454224,9.55117225646973,126.978248596191,49.717945098877,-7.51142740249634,0.552758157253265,54.0675354003906,5.33082818984985,150.512130737305,36.0202140808105,0.457595139741898,19.220890045166,6.28482437133789,0.325980395078659,14.4515542984009,2.0
+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%2C3H2,0.413430362939835,0.944050014019012,0.586569666862488,144.290344238281,204.717269897461,-0.243487119674683,120.566909790039,0.345456391572952,16.5030937194824,50.3584251403809,0.0472857728600502,-0.0497585795819759,60.426929473877,-17.3661231994629,-29.6582698822021,17.8407573699951,19.5269622802734,33.8692169189453,-6.06090927124023,0.51353257894516,71.447883605957,6.31924200057983,329.480651855469,42.0787696838379,0.0559499599039555,10.0277309417725,5.75970554351807,0.210716232657433,6.49809551239014,1.0
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.358072340488434,0.939508199691772,0.641927659511566,122.909187316895,220.343185424805,-0.252884805202484,155.615051269531,0.453354626893997,16.4254093170166,42.1888694763184,0.0478522814810276,-0.0332679748535156,97.4340057373047,-11.4193115234375,-29.7954444885254,24.7011375427246,20.7639636993408,27.8447208404541,-3.91970586776733,0.427527099847794,75.6333236694336,9.17886257171631,322.488403320312,53.4152374267578,0.0604918301105499,8.87715721130371,5.63806104660034,0.175745636224747,3.55738592147827,1.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.434282094240189,0.543033540248871,0.565717875957489,138.10417175293,179.901504516602,-0.364268898963928,150.898513793945,0.474515169858932,20.9636573791504,43.917911529541,0.065922275185585,-0.101799800992012,41.7973289489746,-32.3729133605957,-36.837646484375,16.164758682251,145.317932128906,53.3365745544434,-10.294771194458,0.429665774106979,57.2097015380859,6.559241771698,172.687759399414,47.9865837097168,0.456966459751129,15.0752372741699,6.6665620803833,0.259644895792007,9.92541980743408,0.0
+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%2C9-10H2,0.37971094250679,0.83276516199112,0.620289087295532,208.713424682617,340.950531005859,-0.520228683948517,467.124389648438,0.849836349487305,24.688045501709,114.722244262695,0.0449147969484329,-0.0488360933959484,132.237121582031,-26.8434410095215,-157.17692565918,39.9655151367188,91.9229736328125,51.5314865112305,-14.7548713684082,0.199459344148636,187.408218383789,17.6744842529297,457.740966796875,256.761444091797,0.167234867811203,6.55515336990356,13.5701284408569,0.181211099028587,0.923212885856628,4.0
+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%29,0.408774435520172,0.766590297222137,0.591225564479828,535.802307128906,774.95068359375,-2.32457256317139,4406.90234375,3.36211490631104,39.4221076965332,702.304504394531,0.0300759226083755,-0.0705244392156601,239.148345947266,-92.4401245117188,-3993.7861328125,112.31078338623,305.942474365234,131.862228393555,-121.166168212891,0.0690142884850502,1015.76892089844,73.4192123413086,1004.810546875,5776.3603515625,0.233409702777863,1.10458207130432,51.6726417541504,0.0462505519390106,0.0,16.0
+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%29,0.37940576672554,0.634601235389709,0.620594263076782,153.358963012695,250.849334716797,-0.48009666800499,317.422515869141,0.78529441356659,19.1727447509766,61.9889602661133,0.0474328361451626,-0.0962453559041023,97.490379333496,-38.9031715393066,-78.4402770996094,24.9851379394531,147.697219848633,58.0759162902832,-15.7249841690063,0.274479508399963,101.395378112793,12.7768630981445,256.511077880859,128.304809570312,0.365398794412613,13.7967672348022,7.74978256225586,0.198022246360779,1.40742230415344,5.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.371608406305313,0.716040670871735,0.628391563892365,143.414581298828,242.514755249023,-0.432908773422241,282.519866943359,0.732050776481628,16.6081295013428,55.3478965759277,0.0430341176688671,-0.0824940875172615,99.1001663208008,-31.8368892669678,-64.4780654907227,24.8323097229004,109.588241577148,48.4450187683105,-12.286789894104,0.283540487289429,93.5935592651367,16.7896919250488,276.341094970703,109.032707214355,0.283959329128265,8.59170532226562,6.40956449508667,0.236818790435791,0.707525014877319,3.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.258483916521072,1.0,0.741516053676605,131.581161499023,377.468505859375,-0.171191215515137,249.993453979492,0.491098344326019,15.2765712738037,66.9813461303711,0.0300099831074476,-0.0253523830324411,245.887344360352,-12.9056224822998,-44.3610458374023,29.60227394104,0.0,28.1821937561035,-6.56960248947144,0.154963120818138,192.15022277832,19.6777267456055,509.049652099609,127.259086608887,0.0,7.34418535232544,7.77653360366821,0.0855061486363411,2.11477661132812,0.0
+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%2C1-6H3,0.273147940635681,0.759819269180298,0.726852059364319,212.377838134766,565.141540527344,-0.877576470375061,1815.70068359375,2.33524823188782,26.9889125823975,165.127883911133,0.0347115620970726,-0.0650294125080109,352.763732910156,-50.5616264343262,-530.526916503906,72.1289596557617,186.745178222656,77.550537109375,-39.3126449584961,0.120464108884335,439.408508300781,49.6230392456055,590.774230957031,1411.74255371094,0.240180745720863,3.07732105255127,20.9844036102295,0.0816337987780571,0.274698197841644,9.0
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.516300797462463,0.214791625738144,0.483699172735214,169.776641845703,159.05615234375,-0.652077555656433,200.884719848633,0.610902309417725,29.8406391143799,55.8281288146973,0.0907471552491188,-0.134541049599648,-10.7204885482788,-44.2415084838867,-70.5097961425781,13.4013786315918,258.202270507812,74.082145690918,-14.548059463501,0.271101921796799,52.3028793334961,7.12262105941772,70.6305313110352,66.0574798583984,0.785208404064178,10.0291566848755,9.81258106231689,0.2115718126297,4.34483242034912,2.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.386996120214462,0.891818404197693,0.613003849983215,144.237365722656,228.472717285156,-0.171992138028145,101.53980255127,0.272436410188675,17.1196670532227,53.758716583252,0.0459329336881638,-0.0502884425222874,84.2353591918945,-18.7430095672607,-23.8919086456299,10.853964805603,40.3203773498535,35.8626747131348,-6.98570823669434,0.671462893486023,85.1540832519531,7.74603509902954,332.389709472656,37.8449058532715,0.108181618154049,27.073637008667,6.38067245483398,0.421717315912247,17.744234085083,1.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.535580575466156,0.762289881706238,0.464419424533844,309.73388671875,268.580383300781,-0.846153199672699,424.324859619141,0.733727097511292,22.8612461090088,179.12353515625,0.039530836045742,-0.105308815836906,-41.1535224914551,-60.9015922546387,-282.993743896484,31.9395160675049,137.471176147461,83.7628402709961,-35.2202606201172,0.178247466683388,155.323867797852,28.5644836425781,440.843109130859,245.393112182617,0.237710148096085,1.57872486114502,13.2209844589233,0.287396132946014,5.43571138381958,4.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.273009449243546,1.0,0.726990580558777,90.0374908447266,239.758758544922,-0.120482534170151,105.808586120605,0.320830166339874,10.6135520935059,29.6940269470215,0.0321821495890617,-0.016327140852809,149.721267700195,-5.38462972640991,-13.1043510437012,20.7479305267334,0.0,15.9981813430786,-1.77583074569702,0.139904662966728,79.0715408325195,10.9320697784424,329.796234130859,34.8952751159668,0.0,4.71219968795776,3.50030946731567,0.140554934740067,2.75489544868469,0.0
+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%29,0.290859013795853,0.849191844463348,0.709140956401825,126.445701599121,308.286224365234,-0.337766021490097,358.003723144531,0.823504567146301,20.1874809265137,54.9699821472168,0.0464366190135479,-0.0509702488780022,181.840515136719,-22.1583957672119,-63.8350257873535,34.4218940734863,65.5611114501953,42.345874786377,-9.63296127319336,0.252102106809616,134.021865844727,17.7181053161621,369.170806884766,155.635650634766,0.15080814063549,12.526008605957,8.77614212036133,0.161911249160767,3.55673575401306,3.0
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.363414257764816,0.552949786186218,0.636585772037506,126.791786193848,222.098724365234,-0.387917637825012,237.073837280273,0.679507851600647,26.0451393127441,44.2364501953125,0.0746513232588768,-0.096553273499012,95.3069381713867,-33.6865196228027,-47.2191123962402,14.4115514755249,155.971588134766,59.7316589355469,-11.7529067993164,0.350320219993591,77.4881362915039,8.97244930267334,192.918914794922,82.7128067016602,0.447050243616104,13.1293659210205,9.08690166473389,0.205584391951561,3.8293719291687,3.0
+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,,,,,,,,,,,,,,,,26.0267581939697,,,,,,12.0112419128418,,,,,,,,3.0
+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%29,0.410376787185669,0.668996870517731,0.589623212814331,174.610855102539,250.878265380859,-0.696834981441498,426.000579833984,1.00120210647583,21.6274738311768,74.2950134277344,0.0508296750485897,-0.0789855942130089,76.2674102783203,-33.6075096130371,-126.155693054199,33.7275161743164,140.838241577148,55.2349853515625,-14.2996301651001,0.204258933663368,106.745971679688,16.7164840698242,284.65087890625,181.258605957031,0.331003159284592,2.68166565895081,9.20225429534912,0.218649342656136,1.27210199832916,5.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.432215422391891,0.688615262508392,0.567784607410431,134.454833984375,176.62809753418,-0.379224181175232,154.97282409668,0.498172044754028,20.9766826629639,41.8266067504883,0.0674311593174934,-0.0858713909983635,42.1732559204102,-26.7131252288818,-36.6985054016113,15.6091718673706,96.8664703369141,47.6898078918457,-8.30999755859375,0.39274725317955,54.945987701416,9.29282760620117,214.216461181641,48.209400177002,0.311384707689285,13.9253196716309,6.52548789978027,0.250124216079712,10.2918643951416,2.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.196308359503746,1.0,0.803691625595093,55.0778617858887,225.490234375,-0.0586995594203472,67.4254379272461,0.240317568182945,7.8989405632019,15.4530906677246,0.0281533822417259,-0.0265947785228491,170.412368774414,-7.46164655685425,-4.6207389831543,10.5227575302124,0.0,15.3605871200562,-2.09349989891052,0.565301597118378,63.2653656005859,8.17724227905273,280.568084716797,18.9174270629883,0.0,4.37881994247437,2.21619081497192,0.138189539313316,4.37461805343628,1.0
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.396521687507629,0.840717256069183,0.603478312492371,170.462921142578,259.432647705078,-0.35363507270813,231.373184204102,0.53820788860321,20.2503108978271,73.28125,0.047105185687542,-0.04729288443923,88.9697418212891,-20.3310012817383,-65.3553695678711,29.4449291229248,68.4749374389648,40.5813102722168,-8.74020767211914,0.339121103286743,111.528953552246,11.4750699996948,361.420623779297,99.46630859375,0.159282729029655,6.98157072067261,8.70551872253418,0.139150008559227,4.25418710708618,1.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.385456562042236,0.603754222393036,0.614543437957764,135.195159912109,215.545166015625,-0.468575090169907,262.024597167969,0.747061491012573,23.3781394958496,47.4183921813965,0.066653698682785,-0.0988002717494965,80.3500061035156,-34.6532402038574,-57.6435356140137,15.6535511016846,138.979370117188,58.031379699707,-12.1542882919312,0.324373096227646,75.6003799438477,9.27044868469238,211.760955810547,91.902587890625,0.396245777606964,5.73665952682495,8.19965648651123,0.192047834396362,3.50903391838074,4.0
+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%2C1H3,0.426803320646286,0.926859021186829,0.573196649551392,706.639953613281,949.017150878906,-1.42975664138794,3179.130859375,1.9201625585556,50.6280403137207,1169.95349121094,0.0305788200348616,-0.047417163848877,242.377182006836,-78.5065612792969,-3919.24975585938,118.720474243164,121.096412658691,129.13459777832,-129.979949951172,0.0929680615663528,1571.24694824219,61.6755218505859,1534.56066894531,5263.55078125,0.0731409937143326,0.0794287472963333,83.8226776123047,0.0808625519275665,1.62753176689148,5.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.452388137578964,0.947782516479492,0.547611832618713,154.118026733398,186.558502197266,-0.27709224820137,114.268943786621,0.335417717695236,11.6022415161133,52.50439453125,0.0340564735233784,-0.0503702461719513,32.4404792785645,-17.1599617004395,-32.1594657897949,20.9343433380127,17.7892684936523,28.7622032165527,-5.84599590301514,0.49341893196106,63.5561065673828,8.50565624237061,322.887268066406,38.9287490844727,0.0522174760699272,8.77756214141846,3.95261144638062,0.202622637152672,3.29906678199768,1.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.733255624771118,0.638583838939667,0.266744375228882,219.428909301758,79.8240432739258,-0.776617050170898,84.5444717407227,0.282518416643143,14.6837997436523,65.6647491455078,0.0490681864321232,-0.12243214994669,-139.604873657227,-36.63818359375,-69.5478668212891,13.664379119873,108.154846191406,51.3219833374023,-10.9640846252441,0.342811048030853,23.887580871582,4.53962087631226,191.098114013672,25.3001823425293,0.361416131258011,9.80192089080811,4.39417028427124,0.298995167016983,0.0,2.0
+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%2C1-2H3,0.556092858314514,0.868606448173523,0.443907141685486,330.365325927734,263.717712402344,-0.885890901088715,420.118927001953,0.707172036170959,17.519157409668,196.264450073242,0.0294894073158503,-0.0850136503577232,-66.6476211547852,-50.5051689147949,-312.66162109375,39.1591377258301,78.0586853027344,68.0243301391602,-30.004264831543,0.17981643974781,156.670227050781,25.7048625946045,516.024353027344,249.585525512695,0.131393551826477,2.60145163536072,10.4078340530396,0.287738502025604,1.38432323932648,4.0
+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%29,0.336686670780182,0.838578581809998,0.663313329219818,148.048141479492,291.672698974609,-0.485653191804886,420.722839355469,0.956795334815979,26.5541877746582,65.099853515625,0.0603887401521206,-0.0575136877596378,143.624557495117,-25.289966583252,-93.9031829833984,32.4751014709473,70.9803619384766,51.8441543579102,-11.1205253601074,0.209673345088959,128.25456237793,16.2648983001709,368.740478515625,185.000595092773,0.161421418190002,4.57596397399902,11.6764297485352,0.0993306338787079,2.02380275726318,4.0
+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%2C1-6H3,0.199778765439987,0.858287155628204,0.800221264362335,224.516510009766,899.309204101562,-0.754005610942841,3394.17553710938,3.02019739151001,48.2215919494629,252.317428588867,0.042908426374197,-0.0448718219995499,674.792663574219,-50.428108215332,-952.297241210938,95.503303527832,159.260559082031,98.6497039794922,-56.6724052429199,0.099928416311741,1010.66680908203,63.8826942443848,964.565185546875,3814.4619140625,0.141712859272957,0.916363000869751,54.1926651000977,0.0778286159038544,0.364693135023117,7.0
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.227630734443665,0.730859458446503,0.772369265556335,80.9300003051758,274.601959228516,-0.193630278110504,233.585571289062,0.657003045082092,16.5689563751221,28.7732028961182,0.0466032810509205,-0.0673098042607307,193.671966552734,-23.9307861328125,-24.4754447937012,21.1303081512451,95.6880569458008,40.4997444152832,-8.50815963745117,0.409587323665619,97.6297760009766,14.21169090271,259.843902587891,83.0471420288086,0.269140511751175,17.9984512329102,5.890793800354,0.257579475641251,5.93181133270264,2.0
+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%29,0.547285318374634,0.818665146827698,0.452714681625366,257.576965332031,213.067794799805,-0.81769722700119,318.343872070312,0.676399528980255,18.5095481872559,121.227249145508,0.0393280684947968,-0.075072705745697,-44.5091781616211,-35.332576751709,-181.125228881836,29.2555503845215,85.3443069458008,53.8421249389648,-16.6290912628174,0.233011990785599,100.279235839844,15.0844488143921,385.300445556641,149.826873779297,0.181334882974625,4.99684524536133,8.71142196655273,0.157428368926048,1.21792387962341,4.0
+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%29,0.230855867266655,0.860129594802856,0.769144117832184,213.520812988281,711.388793945312,-0.44026517868042,1356.68933105469,1.4668345451355,38.0184211730957,197.487442016602,0.0411050133407116,-0.0290873926132917,497.867980957031,-26.9032077789307,-376.628265380859,68.2885513305664,129.367462158203,64.921630859375,-24.88303565979,0.182485312223434,657.970336914062,41.9954528808594,795.542114257812,1254.81506347656,0.139870375394821,2.5776994228363,35.1636009216309,0.11506749689579,4.71941041946411,4.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.466381579637527,0.630771934986115,0.533618450164795,127.223243713379,145.564651489258,-0.385562747716904,120.339889526367,0.441148191690445,11.7269744873047,34.7049598693848,0.0429893508553505,-0.107442297041416,18.3414039611816,-29.3089580535889,-28.6909713745117,11.7579650878906,100.720947265625,41.0359344482422,-7.99512910842896,0.404590845108032,39.7082748413086,7.08403491973877,172.066940307617,32.8272666931152,0.369228065013885,12.7436504364014,3.19897675514221,0.281978189945221,1.64054918289185,3.0
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.301809757947922,0.907338976860046,0.698190271854401,104.468490600586,241.671722412109,-0.259292125701904,207.626083374023,0.59983229637146,20.2645606994629,36.1607475280762,0.0585443675518036,-0.0368664562702179,137.203231811523,-12.7609634399414,-31.0665817260742,21.1879291534424,32.0736961364746,33.0255241394043,-4.41708278656006,0.315056979656219,83.6523056030273,9.61207008361816,314.066528320312,71.8677368164062,0.0926609933376312,5.54895782470703,7.01437950134277,0.164114952087402,2.64667749404907,2.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.34992054104805,0.709295392036438,0.650079429149628,126.555168151855,235.113128662109,-0.27420175075531,184.237335205078,0.509409725666046,19.3395214080811,45.7709922790527,0.0534730888903141,-0.0601150915026665,108.557960510254,-21.7417221069336,-35.8666725158691,22.7783432006836,105.138633728027,41.081241607666,-7.86329174041748,0.354353904724121,85.0329666137695,11.6196556091309,256.529663085938,66.6328048706055,0.29070457816124,7.23567485809326,6.99449157714844,0.340491086244583,11.7894926071167,1.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.221104368567467,0.778895616531372,0.778895616531372,43.6011428833008,153.595962524414,-0.0831281170248985,57.7471351623535,0.292839676141739,9.38456726074219,8.59801864624023,0.0475897826254368,-0.0831281170248985,109.994827270508,-16.3926258087158,-3.23257827758789,6.98917198181152,43.6011428833008,25.777193069458,-3.23257827758789,1.0,30.2886810302734,6.28882789611816,153.595962524414,11.3875684738159,0.221104368567467,43.6011428833008,1.85060954093933,0.187773495912552,2.78726530075073,1.0
+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%29,0.256255030632019,0.907035887241364,0.743744969367981,113.659645080566,329.881500244141,-0.307342976331711,395.647888183594,0.89202070236206,19.5475482940674,50.4127311706543,0.0440715551376343,-0.0354526117444038,216.22184753418,-15.7246923446655,-60.4631996154785,35.5151023864746,41.2334022521973,35.2722396850586,-6.97454786300659,0.244077041745186,146.316009521484,17.2848987579346,402.307739257812,175.486114501953,0.0929640978574753,5.97377824783325,8.67014217376709,0.156769096851349,3.77671027183533,3.0
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.424235582351685,0.931053340435028,0.575764417648315,156.214874267578,212.011856079102,-0.374434679746628,187.123840332031,0.508175611495972,16.2169361114502,57.5224914550781,0.0440406240522861,-0.053733117878437,55.7969779968262,-19.7859706878662,-50.7699432373047,21.8915500640869,25.3879947662354,36.0029067993164,-7.2857232093811,0.310149908065796,78.0684280395508,10.2284488677979,342.838745117188,68.9039993286133,0.0689466372132301,3.8822340965271,5.97150897979736,0.146474212408066,3.31807708740234,2.0
+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%29,0.525184988975525,0.716198801994324,0.474815011024475,229.787796020508,207.749069213867,-0.86152172088623,340.794830322266,0.778894007205963,23.581356048584,100.540634155273,0.0538956969976425,-0.0936994850635529,-22.0387306213379,-40.9969787597656,-164.928436279297,26.490758895874,124.173492431641,64.5783309936523,-17.9376888275146,0.211434304714203,90.8978805541992,13.9892416000366,313.363372802734,149.110305786133,0.283801198005676,7.41837596893311,10.3177127838135,0.209901332855225,0.752526998519897,5.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.341396361589432,0.84073531627655,0.658603608608246,112.946014404297,217.889419555664,-0.275711536407471,175.967376708984,0.531887948513031,19.3920841217041,37.3665428161621,0.0586154982447624,-0.0574009157717228,104.943397521973,-18.9902572631836,-30.1772022247314,18.0943431854248,52.6903991699219,38.3823394775391,-6.28264951705933,0.372716456651688,72.0855407714844,7.42565584182739,278.14501953125,58.2162437438965,0.15926468372345,5.24720001220703,6.41558837890625,0.153498813509941,4.59099769592285,2.0
+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,0.792666733264923,1.0,0.207333296537399,377.4130859375,98.7177734375,-0.911762535572052,113.549827575684,0.238484501838684,6.01202249526978,179.698013305664,0.0126268286257982,-0.11204544454813,-278.6953125,-53.3482933044434,-206.69709777832,36.1939659118652,0.0,59.3603172302246,-25.4007682800293,0.143333062529564,47.0025787353516,8.40603542327881,476.130859375,54.0645790100098,0.0,9.07792949676514,2.86250948905945,0.199757322669029,0.0,0.0
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.456177473068237,0.709791243076324,0.543822526931763,152.651245117188,181.980026245117,-0.283978462219238,113.285751342773,0.338539034128189,20.0784168243408,51.0818824768066,0.060001615434885,-0.0858154371380806,29.3287792205811,-28.7165279388428,-31.7993640899658,14.8311719894409,97.1129302978516,48.7949447631836,-9.60944843292236,0.465003460645676,60.8962097167969,6.28882789611816,237.518341064453,37.9089546203613,0.290208756923676,22.5789241790771,6.7188663482666,0.286902904510498,10.2046852111816,2.0
+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,,,,,,,,,,,,,,,,30.9043445587158,,,,,,13.8336563110352,,,,,,,,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%2C1-4H3,0.313224762678146,0.926265954971313,0.686775267124176,200.801605224609,440.276733398438,-0.392687052488327,551.970947265625,0.861003875732422,20.9958038330078,128.729568481445,0.0327507629990578,-0.0286909528076649,239.475128173828,-18.3931484222412,-161.387084960938,46.2578582763672,47.2692947387695,39.3889541625977,-11.791449546814,0.229445099830627,282.251892089844,26.7821407318115,593.80908203125,353.856628417969,0.0737340375781059,8.71026992797852,13.4599552154541,0.153807818889618,0.725557327270508,3.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.609490990638733,1.0,0.390509039163589,145.099685668945,92.9673156738281,-0.209224656224251,31.9136066436768,0.134053036570549,4.86687231063843,34.5434494018555,0.0204432867467403,-0.104612328112125,-52.1323738098145,-24.9047431945801,-11.8579959869385,10.5471715927124,0.0,29.7716159820557,-5.92899799346924,0.5,22.1324520111084,5.21282815933228,238.067016601562,7.59757661819458,0.0,36.3754539489746,1.15864169597626,0.198054999113083,0.298971027135849,0.0
+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%29,0.562045335769653,0.273494124412537,0.437954634428024,211.184646606445,164.55842590332,-1.15785777568817,339.003326416016,0.902221083641052,20.4021968841553,79.3511657714844,0.0542982667684555,-0.166261330246925,-46.6262245178223,-62.4715423583984,-163.469665527344,22.4731369018555,272.979553222656,82.8737411499023,-23.4732494354248,0.160442620515823,61.8316879272461,14.6928634643555,102.763526916504,127.378150939941,0.726505875587463,5.24546909332275,7.66598463058472,0.132578030228615,1.67609882354736,7.0
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.490531027317047,0.906785547733307,0.509468972682953,166.924530029297,173.368988037109,-0.460210800170898,162.652862548828,0.477978140115738,9.53669929504395,56.803337097168,0.0280249211937189,-0.0700075030326843,6.44445371627808,-23.8230991363525,-53.2922630310059,17.853551864624,31.7202682495117,33.3597984313965,-8.10684585571289,0.293685853481293,58.9963417053223,9.8664493560791,308.5732421875,55.3497161865234,0.0932144373655319,7.86263370513916,3.245276927948,0.211747899651527,1.47833919525146,3.0
+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%2C1-2H3,0.365308046340942,1.0,0.634691953659058,184.446334838867,320.459991455078,-0.287897348403931,252.552841186523,0.500197410583496,15.8543281555176,93.1281280517578,0.0314005352556705,-0.0169044453650713,136.013656616211,-8.5351619720459,-73.3937911987305,45.8686866760254,0.0,24.3894901275635,-4.30945730209351,0.0776126235723495,161.802276611328,17.4913120269775,504.906341552734,127.515525817871,0.0,1.06663501262665,8.00495052337646,0.0791637524962425,1.0157333612442,0.0
+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%29,0.514742076396942,0.908409655094147,0.485257893800735,231.568222045898,218.304107666016,-0.561434209346771,238.106414794922,0.52927553653717,20.942211151123,104.176139831543,0.0465514548122883,-0.0669773668050766,-13.2641229629517,-30.1312656402588,-113.625930786133,29.6451377868652,41.2039527893066,51.0734786987305,-13.5552225112915,0.259665191173553,98.2089767456055,14.0348634719849,408.668365478516,107.117485046387,0.0915903225541115,9.82738494873047,9.42132186889648,0.173182725906372,7.16809415817261,2.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.430749386548996,0.953845143318176,0.569250643253326,159.424911499023,210.685668945312,-0.312936663627625,153.061782836914,0.413556903600693,13.1622934341431,59.0048446655273,0.0355631373822689,-0.0502770878374577,51.2607688903809,-18.608081817627,-42.8666381835938,21.4583435058594,17.0824108123779,31.7703742980957,-6.88704776763916,0.415920585393906,77.9769973754883,9.34165573120117,353.028167724609,56.6497840881348,0.0461548827588558,7.10492563247681,4.87150382995605,0.176108047366142,1.09105706214905,1.0
+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%29,0.374540537595749,0.894071280956268,0.625459432601929,221.030303955078,369.106903076172,-0.723832428455353,713.331420898438,1.20875525474548,21.5648345947266,130.438217163086,0.0365420691668987,-0.0516937859356403,148.076583862305,-30.5064277648926,-252.083282470703,44.9570655822754,62.5124740600586,52.0712623596191,-18.0029773712158,0.147143453359604,217.823715209961,32.8249320983887,527.624755859375,420.963409423828,0.105928711593151,2.60647749900818,12.7262105941772,0.144197314977646,0.0869777724146843,7.0
+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%2C1-6H2,0.636101186275482,0.896354556083679,0.363898813724518,452.424865722656,258.821838378906,-1.20792245864868,491.488983154297,0.691024601459503,17.7623977661133,321.785705566406,0.0249736085534096,-0.0967222824692726,-193.60302734375,-68.7934036254883,-611.054016113281,50.9798965454102,73.7174606323242,86.5558013916016,-48.929084777832,0.148298472166061,184.086181640625,38.324104309082,637.529235839844,349.569915771484,0.103645421564579,0.836227655410767,12.6334466934204,0.239105775952339,2.10750961303711,4.0
+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%29,0.385846018791199,0.625640511512756,0.614153981208801,195.506729125977,311.189544677734,-0.820206642150879,661.506713867188,1.30552911758423,37.1294097900391,99.0625381469727,0.0732774510979652,-0.0819964036345482,115.682807922363,-41.5472717285156,-210.580780029297,34.1031036376953,189.686569213867,78.6766815185547,-21.0518474578857,0.153296291828156,157.678588867188,19.1368980407715,317.009704589844,335.183013916016,0.374359518289566,5.22574806213379,18.8133335113525,0.129555895924568,1.63789188861847,6.0
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.364700973033905,0.831338942050934,0.635299026966095,142.401657104492,248.059768676758,-0.257021814584732,174.819305419922,0.447724908590317,21.6244792938232,55.602352142334,0.0553818605840206,-0.0628519654273987,105.658111572266,-24.5412673950195,-39.1855735778809,12.8143444061279,65.8556365966797,46.1657485961914,-9.58241844177246,0.384097784757614,96.857765197754,7.42565584182739,324.605773925781,68.2601928710938,0.168661057949066,15.9620971679688,8.44352531433105,0.20003280043602,4.62869167327881,2.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.42260354757309,0.93557220697403,0.57739645242691,222.270645141602,303.684814453125,-0.428311109542847,307.786254882812,0.58519458770752,23.0572242736816,116.904457092285,0.0438387431204319,-0.0454792156815529,81.4141616821289,-23.9200401306152,-118.483322143555,31.869930267334,33.8861503601074,46.9772644042969,-12.5808753967285,0.305756390094757,159.724670410156,12.6080703735352,492.069305419922,161.881866455078,0.0644278004765511,4.3363823890686,12.1270732879639,0.122446238994598,3.69475102424622,1.0
+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%29,0.655282616615295,0.774013519287109,0.344717353582382,447.455749511719,235.388153076172,-1.27512359619141,458.045074462891,0.670790314674377,29.4887752532959,305.542419433594,0.0431852340698242,-0.0969970896840096,-212.067596435547,-66.2338714599609,-594.559265136719,38.2685508728027,154.313491821289,95.7226486206055,-45.2273979187012,0.168365985155106,160.733367919922,15.8114490509033,528.530395507812,312.773284912109,0.225986480712891,4.39210271835327,20.13623046875,0.214147239923477,0.0,2.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.625608503818512,1.0,0.374391496181488,178.777572631836,106.988311767578,-0.0824122950434685,14.0937213897705,0.0493191219866276,7.04686069488525,51.0885276794434,0.0246595609933138,-0.0412061475217342,-71.7892532348633,-11.7753105163574,-6.72996425628662,7.88000011444092,0.0,18.822172164917,-3.36498212814331,0.5,30.5736083984375,0.839999973773956,285.765869140625,4.02750492095947,0.0,42.0889625549316,2.01375246047974,0.5,11.1642713546753,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.480742543935776,0.747198879718781,0.519257485866547,188.121109008789,203.192520141602,-0.516712665557861,218.395782470703,0.55810934305191,16.4200210571289,73.6143493652344,0.041961282491684,-0.107477635145187,15.0714139938354,-42.0574645996094,-79.1223220825195,23.1719303131104,98.9245147705078,58.4774856567383,-16.4576587677002,0.367468804121017,79.5120010375977,13.5120697021484,292.389099121094,85.4612503051758,0.252801090478897,11.5848588943481,6.42537784576416,0.195151627063751,5.13741302490234,2.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.309274196624756,0.94858193397522,0.690725803375244,98.4960098266602,219.978698730469,-0.146915912628174,104.49747467041,0.328118592500687,8.92040061950684,31.3684864044189,0.0280097611248493,-0.039111502468586,121.482696533203,-12.4560251235962,-14.9011144638062,15.7451372146606,16.3753471374512,21.3764247894287,-3.96692895889282,0.455862015485764,70.0576553344727,11.3928632736206,302.099365234375,33.2798042297363,0.0514180473983288,7.46489906311035,2.84092211723328,0.215010657906532,6.09828090667725,0.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.319013863801956,1.0,0.680986106395721,112.246849060059,239.608840942383,-0.117758572101593,88.4475479125977,0.251374512910843,11.7283878326416,39.4946937561035,0.0333329476416111,-0.0433872640132904,127.361999511719,-15.266056060791,-14.5787973403931,13.8875513076782,0.0,26.9944438934326,-5.3714485168457,0.456997215747833,84.3077392578125,8.07244873046875,351.855682373047,31.1207733154297,0.0,32.0524597167969,4.12669992446899,0.188508883118629,11.5899248123169,0.0
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.392793118953705,0.758483290672302,0.607206881046295,112.046493530273,173.209259033203,-0.210205540060997,92.6939468383789,0.324950307607651,14.3444757461548,31.9619083404541,0.0502863675355911,-0.088191457092762,61.1627578735352,-25.1571216583252,-17.1046028137207,10.7059650421143,68.8940353393555,39.5015983581543,-7.17621374130249,0.736854016780853,49.408935546875,6.75603485107422,216.361709594727,26.4414825439453,0.24151673913002,27.2592105865479,4.09184408187866,0.392007440328598,12.5050354003906,1.0
+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%29,0.848227441310883,0.568086683750153,0.15177258849144,423.678192138672,75.8083648681641,-1.72541677951813,154.205139160156,0.308727294206619,14.9930458068848,211.621566772461,0.0300169140100479,-0.165737599134445,-347.869842529297,-82.7836990356445,-430.46875,34.7951736450195,215.734909057617,97.7767486572266,-41.3493461608887,0.162827834486961,37.8652610778809,8.80882835388184,283.751647949219,77.0233917236328,0.431913316249847,5.1333270072937,7.48882484436035,0.13060587644577,1.15417337417603,4.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.363921880722046,0.959184288978577,0.636078119277954,156.774826049805,274.017700195312,-0.356952250003815,268.769866943359,0.623896300792694,19.4127674102783,67.5374298095703,0.0450629182159901,-0.0270703174173832,117.242866516113,-11.6616907119751,-66.2439880371094,31.3215160369873,17.583101272583,31.0744590759277,-5.02376890182495,0.226301282644272,118.044776916504,13.118483543396,413.209442138672,115.784049987793,0.040815707296133,1.99287176132202,8.36287498474121,0.15037402510643,2.14897155761719,2.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.342919439077377,0.892525553703308,0.6570805311203,140.389663696289,269.005798339844,-0.314957231283188,247.07063293457,0.60350114107132,20.0378437042236,57.4748954772949,0.0489449575543404,-0.0433692075312138,128.616134643555,-17.7551574707031,-52.7882995605469,29.023136138916,43.9995498657227,37.7929992675781,-7.26888084411621,0.336024343967438,110.129760742188,11.0948629379272,365.395935058594,101.149604797363,0.107474446296692,7.55040788650513,8.20340251922607,0.135117962956429,4.00238609313965,1.0
+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%29,0.395383298397064,0.529437363147736,0.604616701602936,212.871475219727,325.521209716797,-1.04888486862183,863.552551269531,1.60394561290741,34.4790000915527,114.608436584473,0.0640406161546707,-0.124856807291508,112.649726867676,-67.2219924926758,-304.036773681641,32.9958953857422,253.347473144531,101.700988769531,-36.1918258666992,0.148254826664925,175.258224487305,20.2941055297852,285.045196533203,464.930358886719,0.470562636852264,5.22699594497681,18.5632400512695,0.0891048386693001,0.0504400841891766,8.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.709831357002258,0.96638572216034,0.290168613195419,305.50439453125,124.885704040527,-0.690738379955292,121.52653503418,0.282363682985306,9.90431880950928,131.486068725586,0.0230124220252037,-0.096609227359295,-180.618698120117,-41.5796585083008,-127.949371337891,26.0223789215088,14.4672632217407,51.4839744567871,-17.8954734802246,0.354042232036591,53.7495727539062,7.29562091827393,415.9228515625,52.3038177490234,0.0336143039166927,5.12202215194702,4.26272106170654,0.135009005665779,0.632631838321686,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.914204061031342,1.0,0.085795909166336,337.448944091797,31.6687927246094,-0.688944637775421,23.8656177520752,0.0646558403968811,3.97760272026062,124.558387756348,0.0107759730890393,-0.11482410877943,-305.780151367188,-42.3836135864258,-93.8672637939453,23.6399993896484,0.0,46.3612174987793,-15.6445436477661,0.16666667163372,11.6895122528076,2.51999998092651,369.117736816406,8.80922222137451,0.0,9.38847541809082,1.46820378303528,0.16666667163372,0.74952620267868,0.0
+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%29,0.280836135149002,0.857097744941711,0.71916389465332,188.560256958008,482.864227294922,-0.595792353153229,1024.39379882812,1.52570223808289,27.7936229705811,126.603973388672,0.0413950122892857,-0.0522162839770317,294.303985595703,-35.0592918395996,-268.589630126953,52.3026161193848,95.9480667114258,62.8529167175293,-23.5396671295166,0.169479683041573,324.206878662109,29.9773826599121,575.476440429688,687.803100585938,0.142902255058289,4.0350284576416,18.661319732666,0.102789171040058,0.693541646003723,5.0
+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%29,0.397728472948074,0.765653312206268,0.602271556854248,213.641418457031,323.512542724609,-0.700454711914062,569.750244140625,1.06068336963654,27.4696350097656,114.758331298828,0.0511392243206501,-0.0684537589550018,109.871124267578,-36.7702102661133,-202.105255126953,34.0115165710449,125.880256652832,64.2398452758789,-19.7512626647949,0.223942279815674,173.77604675293,21.2084846496582,411.273712158203,306.043579101562,0.234346702694893,4.73219537734985,14.7554235458374,0.168795615434647,1.08291244506836,5.0
+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%29,0.351451188325882,0.846979558467865,0.648548781871796,179.800811767578,331.794555664062,-0.455812782049179,430.319213867188,0.841131925582886,27.8942337036133,91.9852600097656,0.054524015635252,-0.0494771152734756,151.993759155273,-25.3122634887695,-119.299797058105,35.2815170288086,78.2845611572266,53.2064971923828,-12.9496374130249,0.214430093765259,169.744567871094,17.078483581543,433.310821533203,220.149307250977,0.153020471334457,8.27960395812988,14.2705602645874,0.146045953035355,4.65886497497559,4.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.297163426876068,0.894641995429993,0.702836573123932,115.717781066895,273.690124511719,-0.256120890378952,235.889587402344,0.605764746665955,18.0935802459717,45.0614204406738,0.0464643388986588,-0.0453954227268696,157.97233581543,-17.6773376464844,-38.8377914428711,20.7615165710449,41.0272369384766,35.7709159851074,-6.88369464874268,0.310662299394608,106.577095031738,13.118483543396,348.380676269531,91.8572692871094,0.105357997119427,10.4490261077881,7.04578351974487,0.159336507320404,3.2428617477417,2.0
+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%2C15H2,0.418070822954178,0.788300216197968,0.581929206848145,184.37483215332,256.638580322266,-0.512353897094727,314.515563964844,0.713165521621704,20.0989723205566,81.311767578125,0.0455745160579681,-0.0719110146164894,72.2637405395508,-31.7137222290039,-99.649154663086,33.3451385498047,93.362434387207,51.8126945495605,-13.9861764907837,0.246772617101669,113.181045532227,11.0948629379272,347.650970458984,138.705581665039,0.211699768900871,5.16758584976196,8.86391639709473,0.158551320433617,0.862616956233978,3.0
+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%29,0.357559025287628,0.75942188501358,0.642440974712372,183.011627197266,328.824523925781,-0.549716591835022,505.539764404297,0.987698435783386,21.288143157959,93.6719589233398,0.041591715067625,-0.0566502511501312,145.812896728516,-28.9956455230713,-144.012680053711,39.3591003417969,123.136566162109,50.2837867736816,-14.8410196304321,0.196721315383911,168.304275512695,24.4208984375,388.699584960938,258.753509521484,0.240578100085258,3.81240010261536,10.8960409164429,0.160878926515579,0.485199421644211,6.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.29079258441925,0.784286856651306,0.70920741558075,90.3791122436523,220.423568725586,-0.182536885142326,138.364715576172,0.44518506526947,12.4138526916504,28.0900707244873,0.0399412661790848,-0.0593830123543739,130.044448852539,-18.4563980102539,-17.6327533721924,12.6447582244873,67.0442123413086,30.8702507019043,-5.73629808425903,0.456663727760315,68.5082321166992,9.43324184417725,243.75846862793,43.0041236877441,0.215713113546371,8.4144058227539,3.85825872421265,0.418607264757156,3.30432319641113,2.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.315861225128174,0.90818190574646,0.684138774871826,138.19856262207,299.330810546875,-0.324228346347809,307.260070800781,0.702261567115784,24.4128456115723,60.4659309387207,0.0557970441877842,-0.0382180288434029,161.132247924805,-16.7215118408203,-62.0676689147949,31.3215160369873,40.1731147766113,41.1343574523926,-7.31615209579468,0.294637829065323,130.966033935547,11.7984838485718,397.356262207031,134.435302734375,0.0918181017041206,6.02239322662354,10.6813373565674,0.120897382497787,3.61592102050781,2.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.332027405500412,0.930720031261444,0.66797262430191,110.28092956543,221.863128662109,-0.189252853393555,126.460136413574,0.380738794803619,12.3265027999878,36.6291580200195,0.0371119193732738,-0.0341106355190277,111.582206726074,-11.3296451568604,-20.8783130645752,20.216344833374,23.0109233856201,23.6561489105225,-3.76307439804077,0.604933142662048,73.6905212402344,10.6616563796997,309.133148193359,42.0029830932617,0.0692799463868141,13.920069694519,4.09417486190796,0.138233885169029,0.986830174922943,0.0
+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%29,0.33342257142067,0.880801856517792,0.666577458381653,213.45881652832,426.746246337891,-0.369574725627899,473.017242431641,0.738852739334106,28.1050987243652,136.657424926758,0.0439001508057117,-0.0447696633636951,213.287445068359,-28.6617660522461,-151.474838256836,31.3283081054688,76.3112487792969,56.7668647766113,-18.3494071960449,0.264376759529114,273.205108642578,15.5316905975342,563.893798828125,302.828033447266,0.119198128581047,14.4907474517822,17.9930267333984,0.169619515538216,7.65475559234619,3.0
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.340445190668106,0.92527049779892,0.659554839134216,108.219688415527,209.657287597656,-0.228620633482933,140.792083740234,0.442913711071014,10.58371925354,34.4005470275879,0.0332950167357922,-0.0732395276427269,101.437606811523,-23.2811603546143,-23.1011486053467,12.8267583847046,23.7547931671143,33.8648796081543,-7.4005446434021,0.406947672367096,66.6452255249023,14.9512424468994,294.122192382812,44.7545585632324,0.0747295171022415,9.5033140182495,3.3643205165863,0.393882721662521,0.158389642834663,3.0
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.242151364684105,0.870836675167084,0.757848620414734,89.9109115600586,281.389526367188,-0.22049605846405,256.225219726562,0.690075159072876,17.1391067504883,33.383960723877,0.0461596734821796,-0.0576438680291176,191.478637695312,-21.4031944274902,-30.398473739624,18.8319301605225,47.9584083557129,38.5423011779785,-7.94701528549194,0.410623252391815,104.48006439209,14.7640695571899,323.342041015625,95.1365356445312,0.129163339734077,4.46714019775391,6.3637580871582,0.115014210343361,0.282129257917404,2.0
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.207486420869827,0.785141170024872,0.79251354932785,71.2678909301758,272.214294433594,-0.184942126274109,242.637023925781,0.70640355348587,18.8418064117432,24.4792499542236,0.0548552647233009,-0.0517074652016163,200.946395874023,-17.760591506958,-21.8194732666016,19.8035163879395,73.800178527832,36.6023979187012,-6.1004467010498,0.317749559879303,93.5007553100586,14.0764837265015,269.682006835938,83.3414916992188,0.214858815073967,13.1484098434448,6.47182464599609,0.227410063147545,3.24688982963562,3.0
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.214910745620728,0.806356608867645,0.785089254379272,60.6988334655762,221.738586425781,-0.121500350534916,125.360488891602,0.44385227560997,8.92954444885254,17.1436214447021,0.0316160097718239,-0.0492274425923824,161.039749145508,-13.9036722183228,-9.69219207763672,16.7031364440918,54.6921424865723,22.833215713501,-3.92691707611084,0.495842397212982,62.6272735595703,12.7768630981445,227.745269775391,35.406494140625,0.193643406033516,21.6192951202393,2.52203750610352,0.358125895261765,1.75696194171906,2.0
\ No newline at end of file
diff --git a/cv/data/csv/MOU_joelib.csv b/cv/data/csv/MOU_joelib.csv
index f586d22..988b6e2 100644
--- a/cv/data/csv/MOU_joelib.csv
+++ b/cv/data/csv/MOU_joelib.csv
@@ -1,402 +1,402 @@
-SMILES,KierShape1,KierShape2,PolarSurfaceArea,NO2Groups,KierShape3,AromaticOHGroups,HBD1,NumberOfBonds,RotatableBonds,HBD2,AliphaticOHGroups,TopologicalDiameter,HeavyBonds,NumberOfHal,MolecularWeight,HydrophobicGroups,AromaticBonds,HBA1,LogP,SO2Groups,AcidicGroups,HeteroCycles,HBA2,ZagrebIndex1,MolarRefractivity,FractionRotatableBonds,NumberOfAtoms,GraphShapeCoefficient
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,5.0,2.25,0.0,0.0,4.0,0.0,0.0,4.0,1.0,0.0,0.0,3.0,4.0,1.0,83.496997833252,0.0,0.0,0.0,1.9249,0.0,0.0,0.0,0.0,16.0,25.19,0.25,5.0,2.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,6.0,3.2,0.0,0.0,3.0,0.0,0.0,5.0,2.0,0.0,0.0,4.0,5.0,3.0,231.293996810913,0.0,0.0,0.0,2.3836,0.0,0.0,0.0,0.0,20.0,37.229,0.4,6.0,3.0
-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%29,11.1111111111111,4.03292181069959,70.35,0.0,1.76454293628809,0.0,2.0,18.0,0.0,2.0,0.0,7.0,18.0,0.0,202.155996322632,0.0,15.0,3.0,1.2375,0.0,0.0,2.0,4.0,90.0,60.9574,0.0,16.0,6.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,11.0769230769231,5.671875,18.46,0.0,3.0,0.0,0.0,13.0,4.0,0.0,0.0,8.0,13.0,0.0,164.118995666504,0.0,6.0,2.0,2.4323,0.0,0.0,0.0,2.0,58.0,53.447,0.307692307692308,13.0,7.0
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,6.0,2.22222222222222,20.31,0.0,3.0,0.0,0.0,5.0,1.0,0.0,0.0,3.0,5.0,1.0,101.491997718811,0.0,0.0,2.0,0.9068,0.0,0.0,0.0,2.0,22.0,24.936,0.2,6.0,2.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,8.1,4.0,71.5,0.0,2.28571428571429,0.0,2.0,10.0,1.0,1.0,1.0,6.0,10.0,0.0,130.085997581482,0.0,6.0,4.0,0.2599,0.0,0.0,1.0,4.0,44.0,37.5902,0.1,10.0,5.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,11.484375,5.36507936507936,52.04,0.0,3.5,0.0,2.0,16.0,2.0,0.0,0.0,10.0,16.0,0.0,184.156995773315,0.0,12.0,2.0,2.4418,0.0,0.0,0.0,2.0,74.0,64.5148,0.125,15.0,9.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.14285714285714,2.34375,30.21,0.0,1.18518518518519,0.0,0.0,7.0,1.0,0.0,0.0,4.0,7.0,0.0,92.0529975891113,0.0,5.0,1.0,1.0921,0.0,0.0,1.0,2.0,30.0,24.0955,0.142857142857143,7.0,3.0
-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%29,16.3718820861678,8.44444444444444,80.32,0.0,5.05785123966942,0.0,2.0,21.0,5.0,2.0,0.0,12.0,21.0,0.0,258.17199420929,0.0,6.0,6.0,0.869100000000001,0.0,0.0,1.0,6.0,96.0,72.1609,0.238095238095238,20.0,11.0
-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%29,17.0526315789474,9.03125,71.01,0.0,5.87755102040816,0.0,1.0,19.0,8.0,1.0,0.0,11.0,19.0,2.0,287.06099319458,0.0,6.0,2.0,-0.1265,0.0,1.0,0.0,3.0,86.0,78.3026,0.421052631578947,19.0,10.0
-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%2C1-4H3,26.0357142857143,15.7889273356401,52.6,0.0,10.0535395597858,0.0,0.0,28.0,16.0,0.0,0.0,17.0,28.0,0.0,352.259990692139,12.0,6.0,4.0,6.43300000000001,0.0,0.0,0.0,4.0,124.0,113.619,0.571428571428571,28.0,16.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,3.2,1.44,13.14,0.0,0.64,0.0,0.0,5.0,0.0,0.0,0.0,2.0,5.0,0.0,64.0429983139038,0.0,5.0,0.0,1.2796,0.0,0.0,1.0,1.0,20.0,18.708,0.0,5.0,1.0
-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,12.5347222222222,4.75,0.0,0.0,1.82082644628099,0.0,0.0,24.0,0.0,0.0,0.0,9.0,24.0,0.0,240.219993591309,0.0,24.0,0.0,5.7372,0.0,0.0,0.0,0.0,120.0,87.652,0.0,20.0,8.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,4.16666666666667,2.22222222222222,12.89,0.0,1.33333333333333,0.0,0.0,6.0,0.0,0.0,0.0,3.0,6.0,0.0,74.0619983673096,0.0,6.0,1.0,1.0816,0.0,0.0,1.0,1.0,24.0,24.237,0.0,6.0,2.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,7.11111111111111,2.72222222222222,26.02,0.0,1.70414201183432,0.0,1.0,9.0,0.0,0.0,0.0,5.0,9.0,0.0,110.094997406006,0.0,6.0,1.0,1.8856,0.0,0.0,0.0,1.0,42.0,40.3284,0.0,9.0,4.0
-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%2C1H3,17.3553719008264,9.9039780521262,13.67,0.0,6.328125,0.0,1.0,22.0,8.0,1.0,0.0,12.0,22.0,1.0,281.656992912292,0.0,12.0,1.0,2.7778,0.0,0.0,0.0,1.0,98.0,90.2287,0.363636363636364,21.0,11.0
-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%2C1-4H3,20.8778696051423,6.50892857142857,60.44,0.0,2.44421487603306,0.0,0.0,33.0,3.0,0.0,0.0,12.0,33.0,1.0,387.712989807129,9.0,0.0,4.0,4.6076,0.0,0.0,0.0,4.0,178.0,108.953,0.0909090909090909,29.0,11.0
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,9.0,3.2396694214876,29.46,0.0,8.0,0.0,1.0,8.0,3.0,1.0,1.0,5.0,8.0,0.0,116.074996948242,0.0,0.0,2.0,1.1823,0.0,0.0,0.0,2.0,38.0,37.3858,0.375,9.0,4.0
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,4.0,3.0,17.07,0.0,4.0,0.0,0.0,3.0,1.0,0.0,0.0,3.0,3.0,1.0,75.4739980697632,0.0,0.0,1.0,0.4241,0.0,0.0,0.0,1.0,10.0,16.784,0.333333333333333,4.0,2.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,7.0,1.85185185185185,0.0,0.0,2.66666666666667,0.0,0.0,6.0,1.0,0.0,0.0,3.0,6.0,5.0,201.286994934082,0.0,0.0,0.0,3.1603,0.0,0.0,0.0,0.0,30.0,35.784,0.166666666666667,7.0,2.0
-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%29,20.3136,10.2222222222222,119.16,0.0,6.68244575936884,0.0,3.0,25.0,6.0,3.0,2.0,14.0,25.0,1.0,347.721994400024,0.0,12.0,6.0,2.9532,0.0,0.0,1.0,6.0,116.0,97.4773,0.24,24.0,13.0
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,5.0,2.25,58.61,0.0,4.0,0.0,2.0,4.0,0.0,1.0,1.0,3.0,4.0,0.0,68.0349988937378,0.0,0.0,3.0,-0.1635,0.0,0.0,0.0,3.0,16.0,19.9252,0.0,5.0,2.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,7.11111111111111,2.72222222222222,26.02,0.0,1.70414201183432,0.0,1.0,9.0,0.0,0.0,0.0,5.0,9.0,0.0,110.094997406006,0.0,6.0,1.0,1.8856,0.0,0.0,0.0,1.0,42.0,40.3284,0.0,9.0,4.0
-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%2C1-5H3,35.3107638888889,15.48,29.54,0.0,7.84765625,0.0,0.0,48.0,14.0,0.0,0.0,25.0,48.0,2.0,585.339984893799,20.0,6.0,3.0,10.4663,0.0,0.0,0.0,3.0,236.0,186.725,0.291666666666667,44.0,24.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,8.59171597633136,3.80622837370242,18.46,0.0,1.8595041322314,0.0,0.0,13.0,2.0,0.0,0.0,7.0,13.0,0.0,152.107995986938,1.0,6.0,2.0,2.3678,0.0,0.0,1.0,2.0,60.0,46.56,0.153846153846154,12.0,6.0
-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%2C17H2,13.9591836734694,5.080078125,60.16,0.0,2.08601177003169,0.0,1.0,21.0,0.0,0.0,0.0,8.0,21.0,2.0,373.966993331909,0.0,12.0,3.0,3.5692,0.0,0.0,0.0,3.0,106.0,79.5614,0.0,19.0,7.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,8.1,3.40828402366864,61.27,0.0,1.99111111111111,0.0,2.0,10.0,1.0,0.0,0.0,6.0,10.0,0.0,128.089997291565,0.0,6.0,3.0,0.8596,0.0,0.0,0.0,3.0,46.0,41.8188,0.1,10.0,5.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,8.1,3.40828402366864,45.82,1.0,1.99111111111111,0.0,0.0,10.0,1.0,0.0,0.0,5.0,10.0,0.0,130.081996917725,0.0,6.0,2.0,2.4264,0.0,0.0,0.0,0.0,46.0,40.001,0.1,10.0,4.0
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,8.0,3.11111111111111,54.57,0.0,2.22222222222222,0.0,0.0,7.0,3.0,0.0,0.0,4.0,7.0,0.0,131.002998352051,0.0,0.0,4.0,1.0337,0.0,0.0,0.0,4.0,32.0,28.6335,0.428571428571429,8.0,3.0
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,9.09090909090909,3.6,77.61,0.0,3.78698224852071,0.0,1.0,11.0,2.0,2.0,0.0,6.0,11.0,0.0,166.136998176575,3.0,0.0,3.0,1.4497,2.0,1.0,0.0,4.0,52.0,39.7501,0.181818181818182,11.0,5.0
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,6.125,3.11111111111111,0.0,0.0,1.8,0.0,0.0,8.0,1.0,0.0,0.0,5.0,8.0,0.0,96.0879974365234,1.0,0.0,0.0,2.5287,0.0,0.0,0.0,0.0,34.0,36.678,0.125,8.0,4.0
-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%2918,14.3520710059172,2.33333333333333,0.0,0.0,0.478710002519526,0.0,0.0,26.0,0.0,0.0,0.0,6.0,26.0,12.0,545.545986175537,0.0,0.0,0.0,6.223,0.0,0.0,0.0,0.0,172.0,97.546,0.0,22.0,5.0
-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%2C1H3,17.8112,7.92,87.28,1.0,4.15879017013232,0.0,1.0,25.0,3.0,1.0,0.0,11.0,25.0,0.0,294.204993247986,0.0,12.0,5.0,3.8385,0.0,0.0,0.0,3.0,120.0,90.6437,0.12,23.0,10.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,9.09090909090909,4.13265306122449,52.82,0.0,3.26530612244898,1.0,2.0,11.0,1.0,2.0,1.0,7.0,11.0,0.0,142.09299659729,0.0,6.0,3.0,2.0001,0.0,0.0,0.0,3.0,50.0,43.5046,0.0909090909090909,11.0,6.0
-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,12.0554016620499,4.93827160493827,76.26,1.0,2.29072315558802,0.0,0.0,19.0,2.0,0.0,0.0,9.0,19.0,0.0,222.138995170593,0.0,15.0,3.0,3.0257,0.0,0.0,3.0,3.0,92.0,61.716,0.105263157894737,17.0,8.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,8.1,4.0,65.34,0.0,2.28571428571429,0.0,0.0,10.0,2.0,0.0,0.0,7.0,10.0,0.0,136.069997787476,0.0,0.0,6.0,-0.1574,0.0,0.0,1.0,6.0,44.0,30.2964,0.2,10.0,6.0
-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%2C3-4H2,14.409972299169,5.17479191438763,62.68,0.0,2.65927977839335,0.0,0.0,19.0,3.0,0.0,0.0,8.0,19.0,4.0,339.993993759155,0.0,0.0,4.0,3.4588,0.0,0.0,1.0,4.0,96.0,72.5092,0.157894736842105,18.0,7.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,6.0,3.2,0.0,0.0,3.0,0.0,0.0,5.0,2.0,0.0,0.0,4.0,5.0,3.0,142.391996383667,0.0,0.0,0.0,2.0714,0.0,0.0,0.0,0.0,20.0,31.081,0.4,6.0,3.0
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,3.0,2.0,38.05,0.0,0.0,0.0,2.0,2.0,0.0,1.0,0.0,2.0,2.0,0.0,40.0249996185303,0.0,0.0,2.0,-0.9205,0.0,0.0,0.0,2.0,6.0,13.2471,0.0,3.0,1.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,10.0833333333333,3.39506172839506,20.23,0.0,1.5625,1.0,1.0,12.0,0.0,1.0,0.0,5.0,12.0,5.0,265.329993247986,0.0,6.0,1.0,4.6592,0.0,0.0,0.0,1.0,60.0,53.1568,0.0,12.0,4.0
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,10.0,5.76,32.67,0.0,7.0,0.0,0.0,9.0,4.0,0.0,0.0,7.0,9.0,0.0,128.089997291565,3.0,0.0,3.0,1.1065,0.0,0.0,0.0,3.0,38.0,41.774,0.444444444444444,10.0,6.0
-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%2C1-2H3,21.0434782608696,8.90909090909091,94.88,2.0,5.5,0.0,0.0,23.0,8.0,0.0,0.0,9.0,23.0,3.0,319.153991699219,2.0,6.0,5.0,5.1946,0.0,0.0,0.0,1.0,112.0,81.883,0.347826086956522,23.0,8.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,3.0,3.0,118.369997024536,0.0,0.0,0.0,1.9864,0.0,0.0,0.0,0.0,12.0,21.347,0.0,4.0,1.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,12.0,6.50887573964497,60.63,0.0,5.32544378698225,0.0,0.0,11.0,6.0,0.0,0.0,7.0,11.0,1.0,209.681999206543,0.0,0.0,3.0,3.0988,0.0,0.0,0.0,3.0,48.0,62.97,0.545454545454545,12.0,6.0
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,4.0,3.0,58.61,0.0,4.0,0.0,2.0,3.0,0.0,1.0,1.0,3.0,3.0,0.0,56.0239992141724,0.0,0.0,3.0,-0.5536,0.0,0.0,0.0,3.0,10.0,15.3082,0.0,4.0,2.0
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,9.09090909090909,4.79289940828402,26.3,0.0,3.78698224852071,0.0,0.0,11.0,3.0,0.0,0.0,7.0,11.0,0.0,140.096996307373,0.0,6.0,2.0,1.7497,0.0,0.0,0.0,2.0,48.0,41.912,0.272727272727273,11.0,6.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,12.0714285714286,5.77777777777778,51.38,0.0,3.27272727272727,0.0,1.0,14.0,5.0,1.0,0.0,7.0,14.0,2.0,245.968996047974,0.0,0.0,4.0,2.2128,0.0,0.0,1.0,4.0,64.0,56.6374,0.357142857142857,14.0,6.0
-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%29,11.0,5.625,75.96,0.0,7.90123456790123,0.0,1.0,10.0,4.0,2.0,1.0,7.0,10.0,0.0,148.076996803284,0.0,0.0,4.0,-1.0504,0.0,1.0,0.0,5.0,44.0,38.6783,0.4,11.0,6.0
-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,17.3553719008264,6.24567474048443,0.0,0.0,2.8125,0.0,0.0,22.0,1.0,0.0,0.0,9.0,22.0,9.0,863.267990112305,0.0,12.0,0.0,10.2161,0.0,0.0,0.0,0.0,112.0,121.178,0.0454545454545455,21.0,8.0
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,8.0,7.0,18.46,0.0,7.2,0.0,0.0,7.0,5.0,0.0,0.0,7.0,7.0,2.0,150.947996139526,0.0,0.0,2.0,1.4122,0.0,0.0,0.0,2.0,26.0,33.344,0.714285714285714,8.0,6.0
-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%2C1H3,16.0555555555556,8.22684310018904,101.55,1.0,4.56599286563615,0.0,3.0,18.0,7.0,3.0,2.0,9.0,18.0,0.0,238.137994766235,0.0,6.0,6.0,0.9507,0.0,0.0,0.0,4.0,82.0,71.1953,0.388888888888889,18.0,8.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,8.1,3.40828402366864,45.82,1.0,1.99111111111111,0.0,0.0,10.0,1.0,0.0,0.0,5.0,10.0,1.0,153.523996353149,0.0,6.0,2.0,2.7714,0.0,0.0,0.0,0.0,46.0,40.274,0.1,10.0,4.0
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,6.125,3.11111111111111,38.05,0.0,1.8,0.0,2.0,8.0,1.0,1.0,0.0,5.0,8.0,0.0,100.079998016357,0.0,6.0,2.0,0.9722,0.0,0.0,0.0,2.0,34.0,34.2521,0.125,8.0,4.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,11.0,8.1,32.67,0.0,6.4,0.0,0.0,10.0,7.0,0.0,0.0,8.0,10.0,0.0,140.10099697113,4.0,0.0,3.0,2.57,0.0,0.0,0.0,3.0,40.0,47.184,0.7,11.0,7.0
-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%29,11.0769230769231,5.671875,64.85,0.0,4.1522491349481,0.0,3.0,13.0,3.0,3.0,2.0,9.0,13.0,0.0,168.110996246338,0.0,6.0,4.0,1.4822,0.0,0.0,0.0,4.0,58.0,51.7253,0.230769230769231,13.0,8.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,6.0,2.22222222222222,0.0,0.0,3.0,0.0,0.0,5.0,0.0,0.0,0.0,3.0,5.0,4.0,100.013996124268,0.0,0.0,0.0,1.991,0.0,0.0,0.0,0.0,22.0,11.458,0.0,6.0,2.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,7.11111111111111,3.2396694214876,29.46,0.0,2.0,1.0,1.0,9.0,1.0,1.0,0.0,6.0,9.0,0.0,116.074996948242,0.0,6.0,2.0,1.4008,0.0,0.0,0.0,2.0,40.0,34.6588,0.111111111111111,9.0,5.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,12.4567474048443,4.3491124260355,62.68,0.0,2.48828125,0.0,0.0,17.0,2.0,0.0,0.0,7.0,17.0,3.0,292.5299949646,0.0,6.0,4.0,3.1964,0.0,0.0,1.0,4.0,86.0,62.6032,0.117647058823529,16.0,6.0
-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%2C1H3,19.7530864197531,7.935,97.5,0.0,3.70408163265306,0.0,3.0,27.0,1.0,3.0,2.0,9.0,27.0,0.0,326.198991775513,0.0,0.0,6.0,0.2374,0.0,0.0,3.0,6.0,134.0,87.1925,0.037037037037037,25.0,8.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,6.0,3.2,53.31,0.0,5.33333333333333,0.0,2.0,5.0,2.0,2.0,1.0,4.0,5.0,0.0,82.0379981994629,0.0,0.0,3.0,0.5157,0.0,0.0,0.0,3.0,20.0,21.9815,0.4,6.0,3.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,4.0,3.0,23.79,0.0,4.0,0.0,0.0,3.0,0.0,0.0,0.0,3.0,3.0,0.0,50.0399990081787,0.0,0.0,1.0,0.69598,0.0,0.0,0.0,1.0,10.0,15.81,0.0,4.0,2.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,6.0,2.22222222222222,0.0,0.0,3.0,0.0,0.0,5.0,1.0,0.0,0.0,3.0,5.0,4.0,165.833995819092,0.0,0.0,0.0,2.5938,0.0,0.0,0.0,0.0,22.0,30.988,0.2,6.0,2.0
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,4.0,3.0,24.06,0.0,4.0,0.0,2.0,3.0,1.0,2.0,0.0,3.0,3.0,0.0,52.0359992980957,0.0,0.0,2.0,-0.6598,0.0,0.0,0.0,2.0,10.0,18.1194,0.333333333333333,4.0,2.0
-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,17.4156378600823,6.9575,66.76,0.0,3.02140309155767,2.0,2.0,27.0,2.0,2.0,0.0,10.0,27.0,0.0,304.215991973877,0.0,18.0,4.0,3.5601,0.0,0.0,1.0,4.0,134.0,87.9531,0.0740740740740741,24.0,9.0
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,8.1,4.0,58.61,0.0,2.28571428571429,0.0,2.0,10.0,1.0,1.0,1.0,6.0,10.0,0.0,128.089997291565,0.0,6.0,3.0,0.8649,0.0,0.0,0.0,3.0,44.0,39.7952,0.1,10.0,5.0
-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%2C1H3,13.005,5.17479191438763,43.37,0.0,2.4,0.0,0.0,20.0,2.0,1.0,0.0,9.0,20.0,0.0,226.169994354248,0.0,12.0,2.0,3.1085,0.0,1.0,0.0,3.0,98.0,71.211,0.1,18.0,8.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,8.1,2.93877551020408,26.02,0.0,1.75,0.0,1.0,10.0,0.0,0.0,0.0,5.0,10.0,3.0,192.431995391846,0.0,6.0,1.0,3.229,0.0,0.0,0.0,1.0,48.0,45.8844,0.0,10.0,4.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,8.1,2.93877551020408,26.02,0.0,1.75,0.0,1.0,10.0,0.0,0.0,0.0,5.0,10.0,0.0,122.105997085571,0.0,6.0,1.0,2.194,0.0,0.0,0.0,1.0,48.0,45.0654,0.0,10.0,4.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,12.0714285714286,4.24489795918367,45.82,1.0,2.02040816326531,0.0,0.0,14.0,1.0,0.0,0.0,6.0,14.0,5.0,295.33599281311,0.0,6.0,2.0,5.385,0.0,0.0,0.0,0.0,70.0,60.314,0.0714285714285714,14.0,5.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,5.0,2.25,0.0,0.0,4.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,4.0,3.0,130.380996704102,0.0,0.0,0.0,2.5017,0.0,0.0,0.0,0.0,16.0,25.642,0.0,5.0,2.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,12.0,5.61224489795918,80.92,0.0,3.515625,0.0,4.0,11.0,5.0,4.0,4.0,7.0,11.0,2.0,295.869995117188,0.0,0.0,4.0,-0.7802,0.0,0.0,0.0,4.0,50.0,51.6152,0.454545454545455,12.0,6.0
-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%29,12.0554016620499,4.93827160493827,32.59,0.0,2.41975308641975,0.0,1.0,19.0,1.0,1.0,1.0,9.0,19.0,0.0,210.170994758606,0.0,12.0,2.0,3.8657,0.0,0.0,0.0,2.0,92.0,70.0818,0.0526315789473684,17.0,8.0
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,9.0,4.83950617283951,9.23,0.0,4.5,0.0,0.0,8.0,4.0,0.0,0.0,6.0,8.0,2.0,158.970995903015,0.0,0.0,1.0,2.2576,0.0,0.0,0.0,1.0,34.0,41.449,0.5,9.0,5.0
-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%29,13.4320987654321,5.32544378698225,144.71,0.0,2.56,1.0,5.0,18.0,2.0,5.0,3.0,9.0,18.0,0.0,232.110995292664,0.0,6.0,8.0,-2.9253,0.0,0.0,2.0,9.0,88.0,50.5509,0.111111111111111,17.0,8.0
-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%2C13-14H2,12.4567474048443,5.10416666666667,92.5,0.0,2.83111111111111,2.0,4.0,17.0,1.0,2.0,0.0,9.0,17.0,0.0,204.143995285034,0.0,12.0,4.0,1.9292,0.0,0.0,0.0,4.0,82.0,64.0324,0.0588235294117647,16.0,8.0
-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%29,14.0625,7.35,58.56,0.0,5.77777777777778,0.0,2.0,16.0,6.0,2.0,1.0,11.0,16.0,0.0,206.135994911194,0.0,6.0,4.0,1.7947,0.0,0.0,0.0,4.0,72.0,62.5385,0.375,16.0,10.0
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,12.4567474048443,5.55765595463138,87.29,0.0,3.49519890260631,0.0,3.0,17.0,2.0,0.0,0.0,10.0,17.0,0.0,202.151995658875,0.0,12.0,4.0,2.2255,0.0,0.0,0.0,4.0,80.0,66.1952,0.117647058823529,16.0,9.0
-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,13.005,4.83555555555556,18.46,0.0,2.4,0.0,0.0,20.0,0.0,0.0,0.0,9.0,20.0,4.0,317.94199180603,0.0,12.0,2.0,6.1982,0.0,0.0,1.0,2.0,100.0,73.072,0.0,18.0,8.0
-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%2920,13.44,2.22222222222222,17.07,0.0,0.45,0.0,0.0,25.0,0.0,0.0,0.0,6.0,25.0,10.0,490.638987541199,0.0,0.0,1.0,4.6182,0.0,0.0,0.0,1.0,164.0,88.116,0.0,21.0,5.0
-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%29,28.2387511478421,13.1852551984877,98.72,0.0,9.29156283374867,0.0,0.0,33.0,13.0,2.0,0.0,17.0,33.0,0.0,408.279989242554,6.0,12.0,4.0,3.2238,0.0,2.0,0.0,6.0,158.0,120.285,0.393939393939394,32.0,16.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,6.125,2.52,26.02,0.0,1.48760330578512,0.0,1.0,8.0,0.0,0.0,0.0,4.0,8.0,0.0,98.0839977264404,0.0,6.0,1.0,1.5772,0.0,0.0,0.0,1.0,36.0,35.5914,0.0,8.0,3.0
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,10.0833333333333,3.80622837370242,66.15,0.0,2.25,0.0,1.0,12.0,1.0,1.0,0.0,5.0,12.0,2.0,200.987995147705,0.0,6.0,2.0,0.9391,0.0,1.0,0.0,3.0,58.0,45.8914,0.0833333333333333,12.0,4.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,6.125,2.52,40.46,0.0,1.48760330578512,2.0,2.0,8.0,0.0,2.0,0.0,4.0,8.0,0.0,104.063997268677,0.0,6.0,2.0,1.0978,0.0,0.0,0.0,2.0,36.0,29.7716,0.0,8.0,3.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,9.09090909090909,3.6,97.86,1.0,2.21453287197232,0.0,2.0,11.0,1.0,0.0,0.0,5.0,11.0,0.0,146.084997177124,0.0,6.0,4.0,1.2824,0.0,0.0,0.0,2.0,52.0,44.0888,0.0909090909090909,11.0,4.0
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,9.09090909090909,4.79289940828402,68.14,0.0,3.78698224852071,0.0,4.0,11.0,3.0,4.0,1.0,7.0,11.0,0.0,142.096997261047,0.0,6.0,4.0,1.0959,0.0,0.0,0.0,4.0,48.0,43.5559,0.272727272727273,11.0,6.0
-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%29,9.55102040816327,4.02216066481994,87.13,0.0,1.77514792899408,0.0,1.0,14.0,2.0,1.0,0.0,6.0,14.0,0.0,172.106997489929,0.0,10.0,6.0,0.4705,0.0,0.0,2.0,6.0,66.0,45.8817,0.142857142857143,13.0,5.0
-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%29,19.7530864197531,8.34714003944773,133.98,1.0,4.46597462514418,0.0,0.0,27.0,4.0,1.0,0.0,14.0,27.0,0.0,330.190992355347,0.0,16.0,5.0,1.4918,0.0,1.0,3.0,6.0,132.0,88.459,0.148148148148148,25.0,13.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,6.0,3.2,32.59,0.0,3.0,0.0,1.0,5.0,1.0,1.0,0.0,4.0,5.0,0.0,78.0499982833862,1.0,0.0,2.0,1.2465,0.0,0.0,0.0,2.0,20.0,25.1865,0.2,6.0,3.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,10.0833333333333,4.88888888888889,53.31,0.0,2.77777777777778,0.0,2.0,12.0,3.0,2.0,1.0,6.0,12.0,0.0,154.103996276855,0.0,6.0,3.0,1.9687,0.0,0.0,0.0,3.0,54.0,47.0685,0.25,12.0,5.0
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,9.09090909090909,4.13265306122449,30.74,0.0,2.5,0.0,1.0,11.0,2.0,1.0,0.0,6.0,11.0,0.0,142.09299659729,0.0,0.0,2.0,0.5734,0.0,0.0,1.0,2.0,50.0,40.9559,0.181818181818182,11.0,5.0
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,9.09090909090909,4.13265306122449,75.54,0.0,2.5,0.0,2.0,11.0,2.0,2.0,0.0,6.0,11.0,0.0,156.168998718262,0.0,6.0,3.0,1.8992,0.0,0.0,1.0,3.0,50.0,49.4297,0.181818181818182,11.0,5.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,11.484375,5.915,41.46,0.0,3.5,0.0,1.0,16.0,3.0,1.0,0.0,10.0,16.0,0.0,188.144995689392,0.0,12.0,3.0,3.8281,0.0,0.0,0.0,2.0,72.0,61.6217,0.1875,15.0,9.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,7.11111111111111,2.72222222222222,52.04,0.0,1.70414201183432,0.0,2.0,9.0,0.0,0.0,0.0,5.0,9.0,1.0,135.532997131348,0.0,6.0,2.0,1.5044,0.0,0.0,0.0,2.0,42.0,40.2768,0.0,9.0,4.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,9.0,4.83950617283951,45.82,1.0,3.55555555555556,0.0,0.0,8.0,3.0,0.0,0.0,5.0,8.0,0.0,118.070997238159,2.0,0.0,2.0,2.4902,0.0,0.0,0.0,0.0,34.0,37.827,0.375,9.0,4.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,3.2,1.0,32.76,0.0,0.326530612244898,0.0,1.0,5.0,1.0,1.0,1.0,3.0,5.0,0.0,68.0309982299805,0.0,0.0,2.0,-0.6225,0.0,0.0,1.0,2.0,22.0,16.8258,0.2,5.0,2.0
-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%2C1-4H3,23.6586888657648,10.5433884297521,72.83,0.0,6.03571428571429,0.0,1.0,31.0,7.0,1.0,1.0,13.0,31.0,0.0,368.258990287781,7.0,0.0,5.0,4.19550000000001,0.0,0.0,1.0,5.0,150.0,110.8378,0.225806451612903,29.0,12.0
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,10.0833333333333,3.39506172839506,52.04,0.0,1.5625,0.0,2.0,12.0,0.0,0.0,0.0,5.0,12.0,4.0,176.071994781494,0.0,6.0,2.0,1.4074,0.0,0.0,0.0,2.0,60.0,35.0988,0.0,12.0,4.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.0769230769231,4.48148148148148,91.64,2.0,2.72108843537415,0.0,0.0,13.0,2.0,0.0,0.0,6.0,13.0,0.0,176.086996078491,0.0,6.0,4.0,2.8578,0.0,0.0,0.0,0.0,62.0,48.823,0.153846153846154,13.0,5.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,5.0,2.25,0.0,0.0,4.0,0.0,0.0,4.0,1.0,0.0,0.0,3.0,4.0,0.0,60.0549983978271,0.0,0.0,0.0,1.7485,0.0,0.0,0.0,0.0,16.0,25.011,0.25,5.0,2.0
-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%29,14.9173553719008,6.40582726326743,65.18,0.0,3.27662105889352,0.0,2.0,22.0,1.0,2.0,2.0,8.0,22.0,1.0,275.629993438721,0.0,12.0,4.0,1.9686,0.0,0.0,1.0,4.0,106.0,73.646,0.0454545454545455,20.0,7.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,4.16666666666667,1.63265306122449,28.68,0.0,0.979591836734694,0.0,1.0,6.0,0.0,1.0,0.0,3.0,6.0,0.0,76.0579986572266,0.0,5.0,1.0,0.7181,0.0,0.0,1.0,1.0,26.0,23.3247,0.0,6.0,2.0
-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%2C1H3,13.4320987654321,6.80529300567108,42.91,0.0,3.48444444444444,0.0,1.0,18.0,4.0,0.0,0.0,8.0,18.0,0.0,214.158994674683,1.0,6.0,2.0,2.6283,0.0,0.0,1.0,2.0,82.0,65.2496,0.222222222222222,17.0,7.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,4.79289940828402,54.57,0.0,4.44444444444444,0.0,0.0,10.0,4.0,0.0,0.0,6.0,10.0,2.0,213.919996261597,0.0,0.0,4.0,2.6804,0.0,0.0,0.0,4.0,46.0,42.4985,0.4,11.0,5.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,8.1,3.40828402366864,38.69,0.0,1.99111111111111,0.0,1.0,10.0,2.0,1.0,1.0,6.0,10.0,1.0,246.966996192932,0.0,0.0,3.0,0.5437,0.0,0.0,1.0,3.0,46.0,45.1808,0.2,10.0,5.0
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,8.1,3.40828402366864,70.67,0.0,1.99111111111111,1.0,2.0,10.0,1.0,2.0,1.0,6.0,10.0,0.0,136.061996459961,0.0,6.0,3.0,-0.1623,0.0,0.0,1.0,4.0,46.0,32.5656,0.1,10.0,5.0
-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%29,12.4567474048443,5.10416666666667,65.18,0.0,2.08,0.0,2.0,17.0,2.0,2.0,2.0,7.0,17.0,0.0,204.143995285034,1.0,6.0,4.0,1.0897,0.0,0.0,1.0,4.0,82.0,57.788,0.117647058823529,16.0,6.0
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,8.1,2.93877551020408,0.0,0.0,2.28571428571429,0.0,0.0,10.0,1.0,0.0,0.0,5.0,10.0,3.0,190.435995101929,0.0,6.0,0.0,3.5133,0.0,0.0,0.0,0.0,48.0,45.679,0.1,10.0,4.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,1.33333333333333,44.08,0.0,0.0,0.0,2.0,3.0,0.0,2.0,1.0,2.0,3.0,0.0,54.0279989242554,0.0,0.0,2.0,0.5416,0.0,0.0,0.0,2.0,12.0,16.0295,0.0,4.0,1.0
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,5.0,4.0,58.28,0.0,4.0,0.0,3.0,4.0,2.0,2.0,1.0,4.0,4.0,0.0,68.0349988937378,0.0,0.0,3.0,-1.558,0.0,0.0,0.0,3.0,14.0,19.2759,0.5,5.0,3.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,7.0,6.0,17.07,0.0,6.0,0.0,0.0,6.0,2.0,0.0,0.0,6.0,6.0,0.0,88.0649976730347,0.0,0.0,1.0,1.3176,0.0,0.0,0.0,1.0,22.0,30.018,0.333333333333333,7.0,5.0
-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%2C1H2,11.6370510396975,2.68698347107438,12.53,0.0,0.757396449704142,0.0,0.0,23.0,0.0,0.0,0.0,6.0,23.0,6.0,372.848990440369,1.0,0.0,1.0,4.4814,0.0,0.0,1.0,1.0,134.0,77.575,0.0,19.0,5.0
-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,14.409972299169,6.43786982248521,0.0,0.0,3.75,0.0,0.0,19.0,2.0,0.0,0.0,10.0,19.0,4.0,309.965991973877,0.0,12.0,0.0,6.1879,0.0,0.0,0.0,0.0,90.0,80.632,0.105263157894737,18.0,9.0
-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%29,17.0526315789474,7.69526627218935,85.89,0.0,4.5,0.0,0.0,19.0,7.0,1.0,0.0,10.0,19.0,0.0,266.212995529175,2.0,6.0,4.0,1.9416,2.0,1.0,0.0,5.0,90.0,70.844,0.368421052631579,19.0,9.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,2.25,0.48,12.53,0.0,0.16,0.0,0.0,4.0,0.0,0.0,0.0,2.0,4.0,0.0,52.0319986343384,0.0,0.0,1.0,0.4051,0.0,0.0,1.0,1.0,18.0,15.414,0.0,4.0,1.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,9.09090909090909,4.79289940828402,9.23,0.0,2.84444444444444,0.0,0.0,11.0,3.0,0.0,0.0,8.0,11.0,0.0,136.108996391296,0.0,6.0,1.0,2.4237,0.0,0.0,0.0,1.0,48.0,46.895,0.272727272727273,11.0,7.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,8.0,7.0,24.06,0.0,7.2,0.0,2.0,7.0,5.0,2.0,0.0,7.0,7.0,0.0,100.079998016357,0.0,0.0,2.0,0.4526,0.0,0.0,0.0,2.0,26.0,36.3994,0.714285714285714,8.0,6.0
-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%2C1-2H3,29.4052478134111,8.86965927528394,230.12,0.0,2.84879474068663,4.0,8.0,49.0,0.0,8.0,4.0,13.0,49.0,0.0,552.317985534668,0.0,12.0,12.0,1.1088,0.0,0.0,0.0,12.0,270.0,137.6294,0.0,42.0,12.0
-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%29,18.05,9.10650887573964,152.52,0.0,7.02551020408163,0.0,3.0,20.0,7.0,4.0,1.0,13.0,20.0,0.0,266.147994041443,0.0,6.0,5.0,-2.5259,0.0,2.0,0.0,7.0,92.0,68.8831,0.35,20.0,12.0
-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%2C1H3,17.3553719008264,7.51300728407908,46.53,0.0,3.85484830458061,0.0,1.0,22.0,5.0,1.0,1.0,10.0,22.0,2.0,311.078991889954,0.0,12.0,3.0,3.7924,0.0,0.0,0.0,3.0,106.0,82.5358,0.227272727272727,21.0,9.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,13.4320987654321,5.32544378698225,0.0,0.0,2.56,0.0,0.0,18.0,1.0,0.0,0.0,8.0,18.0,5.0,321.396991729736,0.0,12.0,0.0,6.6206,0.0,0.0,0.0,0.0,88.0,76.928,0.0555555555555556,17.0,7.0
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,1.33333333333333,0.222222222222222,16.61,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,1.0,3.0,0.0,38.0289993286133,0.0,0.0,0.0,0.1326,0.0,0.0,1.0,0.0,12.0,11.2786,0.0,3.0,0.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,4.0,3.0,0.0,0.0,4.0,0.0,0.0,3.0,0.0,0.0,0.0,3.0,3.0,1.0,71.4859981536865,0.0,0.0,0.0,1.7588,0.0,0.0,0.0,0.0,10.0,20.667,0.0,4.0,2.0
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,5.0,2.25,17.07,0.0,4.0,0.0,0.0,4.0,1.0,0.0,0.0,3.0,4.0,1.0,87.4849977493286,0.0,0.0,1.0,0.8126,0.0,0.0,0.0,1.0,16.0,21.379,0.25,5.0,2.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,6.125,3.11111111111111,32.67,0.0,1.8,0.0,0.0,8.0,1.0,0.0,0.0,5.0,8.0,0.0,104.067997932434,1.0,0.0,3.0,1.0916,0.0,0.0,1.0,3.0,34.0,28.9992,0.125,8.0,4.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,6.50887573964497,1.83673469387755,50.93,0.0,0.587695133149679,0.0,0.0,13.0,3.0,0.0,0.0,4.0,13.0,0.0,177.128000259399,0.0,0.0,4.0,0.622,0.0,0.0,3.0,4.0,68.0,42.5706,0.230769230769231,11.0,3.0
-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%29,17.3553719008264,7.51300728407908,49.36,0.0,5.0,0.0,0.0,22.0,5.0,1.0,0.0,13.0,22.0,1.0,287.636992454529,0.0,12.0,2.0,3.0521,0.0,1.0,0.0,3.0,106.0,81.4495,0.227272727272727,21.0,12.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,2.0,1.0,59.4749984741211,0.0,0.0,0.0,1.3687,0.0,0.0,0.0,0.0,6.0,16.05,0.0,3.0,1.0
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,3.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,2.0,1.0,59.4749984741211,0.0,0.0,0.0,1.2451,0.0,0.0,0.0,0.0,6.0,16.394,0.0,3.0,1.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,3.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,2.0,1.0,103.925998687744,0.0,0.0,0.0,1.4012,0.0,0.0,0.0,0.0,6.0,19.468,0.0,3.0,1.0
-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%2B1,13.4320987654321,6.25,95.27,0.0,3.72889417360285,1.0,3.0,18.0,4.0,3.0,1.0,9.0,18.0,0.0,222.138995170593,0.0,11.0,4.0,1.5889,0.0,0.0,1.0,6.0,84.0,60.1683,0.222222222222222,17.0,8.0
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,6.125,2.52,26.02,0.0,1.8,0.0,1.0,8.0,0.0,0.0,0.0,4.0,8.0,0.0,98.0839977264404,0.0,6.0,1.0,1.5772,0.0,0.0,0.0,1.0,36.0,35.5914,0.0,8.0,3.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,5.0,2.25,0.0,0.0,4.0,0.0,0.0,4.0,1.0,0.0,0.0,3.0,4.0,2.0,106.938997268677,0.0,0.0,0.0,1.8525,0.0,0.0,0.0,0.0,16.0,26.035,0.25,5.0,2.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.484375,5.36507936507936,61.27,0.0,3.5,0.0,2.0,16.0,2.0,0.0,0.0,10.0,16.0,0.0,188.144995689392,0.0,12.0,3.0,2.6433,0.0,0.0,0.0,3.0,74.0,61.7828,0.125,15.0,9.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,6.125,3.11111111111111,17.07,0.0,1.8,0.0,0.0,8.0,1.0,0.0,0.0,5.0,8.0,0.0,100.0759973526,0.0,6.0,1.0,1.4991,0.0,0.0,0.0,1.0,34.0,31.8295,0.125,8.0,4.0
-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%2C1-3H2,14.409972299169,3.55265306122449,0.0,0.0,1.03198065036281,0.0,0.0,19.0,2.0,0.0,0.0,6.0,19.0,8.0,403.733989715576,0.0,0.0,0.0,5.3777,0.0,0.0,0.0,0.0,108.0,83.9,0.105263157894737,18.0,5.0
-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%2C2-3H3,18.3673469387755,6.55785123966942,43.37,0.0,2.74934911242604,0.0,0.0,28.0,2.0,0.0,0.0,12.0,28.0,0.0,312.238991737366,9.0,0.0,3.0,4.0633,0.0,0.0,0.0,3.0,144.0,95.423,0.0714285714285714,25.0,11.0
-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%29,9.09090909090909,4.13265306122449,84.81,0.0,2.84444444444444,1.0,2.0,11.0,2.0,2.0,0.0,6.0,11.0,0.0,160.156998634338,1.0,6.0,4.0,1.4234,0.0,0.0,1.0,4.0,50.0,44.9438,0.181818181818182,11.0,5.0
-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%2C1-6H3,29.0,18.7438016528926,54.57,0.0,14.6049382716049,0.0,0.0,28.0,21.0,0.0,0.0,14.0,28.0,0.0,383.233991622925,18.0,0.0,4.0,8.7935,0.0,0.0,0.0,4.0,122.0,125.3805,0.75,29.0,13.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,10.0,5.76,26.3,0.0,7.0,0.0,0.0,9.0,5.0,0.0,0.0,7.0,9.0,0.0,128.085996627808,3.0,0.0,2.0,1.7617,0.0,0.0,0.0,2.0,38.0,40.611,0.555555555555556,10.0,6.0
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,13.4320987654321,2.77777777777778,0.0,0.0,0.871111111111111,0.0,0.0,18.0,0.0,0.0,0.0,5.0,18.0,7.0,368.280990600586,2.0,0.0,0.0,5.5064,0.0,0.0,0.0,0.0,108.0,78.604,0.0,17.0,4.0
-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%2C1H2,13.005,3.17896274653031,0.0,0.0,0.998959417273673,0.0,0.0,20.0,0.0,0.0,0.0,6.0,20.0,8.0,403.733989715576,0.0,0.0,0.0,5.6828,0.0,0.0,0.0,0.0,114.0,81.216,0.0,18.0,5.0
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,8.32,3.29251700680272,15.79,0.0,1.33333333333333,0.0,1.0,15.0,0.0,1.0,0.0,6.0,15.0,0.0,158.138996124268,0.0,15.0,0.0,3.3211,0.0,0.0,1.0,0.0,72.0,55.8047,0.0,13.0,5.0
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,11.484375,5.36507936507936,20.23,0.0,3.2256,1.0,1.0,16.0,2.0,1.0,0.0,8.0,16.0,1.0,207.594994544983,0.0,12.0,1.0,3.6364,0.0,0.0,0.0,1.0,74.0,62.3648,0.125,15.0,7.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,8.1,3.40828402366864,35.25,0.0,1.99111111111111,0.0,1.0,10.0,1.0,0.0,0.0,6.0,10.0,0.0,126.093997001648,0.0,6.0,2.0,1.5858,0.0,0.0,0.0,2.0,46.0,42.1434,0.1,10.0,5.0
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,7.0,4.16666666666667,32.67,0.0,3.84,0.0,0.0,6.0,2.0,0.0,0.0,5.0,6.0,0.0,92.0569982528687,0.0,0.0,3.0,0.0803,0.0,0.0,0.0,3.0,24.0,27.993,0.333333333333333,7.0,4.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,3.2,1.44,9.23,0.0,0.64,0.0,0.0,5.0,0.0,0.0,0.0,2.0,5.0,0.0,64.0429983139038,0.0,0.0,1.0,0.7968,0.0,0.0,1.0,1.0,20.0,20.053,0.0,5.0,1.0
-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%2C1H3,17.8112,8.39273356401384,40.62,0.0,3.81944444444444,0.0,0.0,25.0,5.0,0.0,0.0,10.0,25.0,0.0,288.220993041992,4.0,12.0,4.0,3.9178,0.0,0.0,1.0,4.0,118.0,84.4714,0.2,23.0,9.0
-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%29,23.6586888657648,8.859375,172.62,0.0,5.43751795461074,0.0,1.0,31.0,4.0,3.0,0.0,12.0,31.0,0.0,420.338994026184,0.0,12.0,7.0,3.6541,4.0,2.0,0.0,9.0,158.0,103.2505,0.129032258064516,29.0,11.0
-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%29,11.0769230769231,5.0242214532872,99.73,0.0,3.32409972299169,0.0,2.0,13.0,3.0,1.0,0.0,7.0,13.0,0.0,172.106997489929,0.0,5.0,6.0,0.0689000000000001,0.0,0.0,1.0,6.0,60.0,45.3086,0.230769230769231,13.0,6.0
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,10.0833333333333,4.88888888888889,29.46,0.0,2.77777777777778,0.0,1.0,12.0,3.0,1.0,1.0,8.0,12.0,0.0,152.107995986938,0.0,6.0,2.0,1.9146,0.0,0.0,0.0,2.0,54.0,48.1508,0.25,12.0,7.0
-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%29,14.0625,7.35,53.16,0.0,5.26446280991736,0.0,3.0,16.0,6.0,3.0,0.0,11.0,16.0,0.0,202.151995658875,0.0,6.0,4.0,1.0488,0.0,0.0,0.0,4.0,72.0,64.9436,0.375,16.0,10.0
-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%2C1-2H3,20.3136,12.3688888888889,46.15,0.0,7.42439737034332,0.0,0.0,25.0,13.0,0.0,0.0,16.0,25.0,0.0,308.203991889954,3.0,6.0,5.0,3.7177,0.0,0.0,1.0,5.0,110.0,92.762,0.52,24.0,15.0
-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%2C1-4H3,26.0,18.3673469387755,52.6,0.0,15.7526753864447,0.0,0.0,25.0,19.0,0.0,0.0,19.0,25.0,0.0,328.237991333008,14.0,0.0,4.0,6.06600000000001,0.0,0.0,0.0,4.0,106.0,106.998,0.76,26.0,18.0
-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%2C1-2H3,12.4567474048443,5.10416666666667,52.04,0.0,2.83111111111111,0.0,2.0,17.0,1.0,0.0,0.0,9.0,17.0,0.0,196.167995452881,0.0,12.0,2.0,3.1348,0.0,0.0,0.0,2.0,82.0,70.1768,0.0588235294117647,16.0,8.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,4.16666666666667,26.3,0.0,3.84,0.0,0.0,6.0,3.0,0.0,0.0,5.0,6.0,0.0,92.0529975891113,0.0,0.0,2.0,0.7355,0.0,0.0,0.0,2.0,24.0,26.83,0.5,7.0,4.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.125,2.52,0.0,0.0,1.8,0.0,0.0,8.0,0.0,0.0,0.0,5.0,8.0,2.0,142.971996307373,0.0,6.0,0.0,2.9934,0.0,0.0,0.0,0.0,36.0,36.462,0.0,8.0,4.0
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,6.0,5.0,38.05,0.0,5.33333333333333,0.0,2.0,5.0,3.0,1.0,0.0,5.0,5.0,0.0,76.0579986572266,2.0,0.0,2.0,0.2498,0.0,0.0,0.0,2.0,18.0,27.0981,0.6,6.0,4.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,5.14285714285714,2.34375,33.37,0.0,1.18518518518519,0.0,1.0,7.0,1.0,1.0,1.0,4.0,7.0,0.0,92.0529975891113,0.0,5.0,1.0,0.7719,0.0,0.0,1.0,2.0,30.0,24.6308,0.142857142857143,7.0,3.0
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,10.0,7.11111111111111,65.13,0.0,5.53086419753086,0.0,4.0,9.0,6.0,4.0,3.0,6.0,9.0,0.0,134.069996833801,0.0,0.0,3.0,-3.1518,0.0,0.0,0.0,3.0,36.0,38.9551,0.666666666666667,10.0,5.0
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,7.0,6.0,9.23,0.0,6.0,0.0,0.0,6.0,4.0,0.0,0.0,6.0,6.0,2.0,134.948996543884,0.0,0.0,1.0,1.4806,0.0,0.0,0.0,1.0,22.0,32.259,0.666666666666667,7.0,5.0
-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%2C1H3,16.1938775510204,6.02055164954029,78.13,0.0,2.33333333333333,1.0,1.0,28.0,1.0,1.0,0.0,9.0,28.0,0.0,312.19199180603,0.0,16.0,5.0,3.0064,0.0,0.0,3.0,6.0,142.0,85.5888,0.0357142857142857,24.0,8.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,8.1,3.40828402366864,45.82,1.0,2.28571428571429,0.0,0.0,10.0,1.0,0.0,0.0,6.0,10.0,1.0,153.523996353149,0.0,6.0,2.0,2.7714,0.0,0.0,0.0,0.0,46.0,40.274,0.1,10.0,5.0
-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%29,13.9591836734694,5.78,65.18,0.0,2.49215792320173,0.0,2.0,21.0,2.0,2.0,2.0,8.0,21.0,0.0,240.17699432373,0.0,12.0,4.0,1.6855,0.0,0.0,1.0,4.0,102.0,68.174,0.0952380952380952,19.0,7.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,8.59171597633136,3.39506172839506,52.04,0.0,1.5625,0.0,2.0,13.0,0.0,0.0,0.0,5.0,13.0,0.0,148.123996734619,0.0,11.0,2.0,2.0042,0.0,0.0,0.0,2.0,62.0,52.7728,0.0,12.0,4.0
-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%29,13.4320987654321,6.25,144.71,1.0,3.48444444444444,0.0,2.0,18.0,4.0,2.0,1.0,11.0,18.0,0.0,248.178997039795,0.0,10.0,6.0,2.7477,0.0,0.0,2.0,6.0,84.0,63.3815,0.222222222222222,17.0,10.0
-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%29,15.39,7.1358024691358,108.2,0.0,5.12,0.0,4.0,20.0,4.0,4.0,2.0,10.0,20.0,0.0,252.144994735718,0.0,0.0,6.0,-1.8507,0.0,0.0,2.0,6.0,94.0,59.5068,0.2,19.0,9.0
-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%29,12.0714285714286,5.77777777777778,67.84,0.0,3.96,0.0,2.0,14.0,3.0,1.0,1.0,9.0,14.0,0.0,180.121995925903,0.0,6.0,4.0,2.2754,0.0,0.0,0.0,4.0,64.0,57.4212,0.214285714285714,14.0,8.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,7.11111111111111,2.72222222222222,72.27,0.0,1.70414201183432,1.0,3.0,9.0,0.0,1.0,0.0,5.0,9.0,0.0,116.078997612,0.0,6.0,3.0,0.5566,0.0,0.0,0.0,3.0,42.0,36.9316,0.0,9.0,4.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,6.69421487603306,2.56,38.69,0.0,1.2409972299169,1.0,1.0,11.0,0.0,1.0,0.0,5.0,11.0,0.0,132.073996543884,0.0,6.0,3.0,1.1209,0.0,0.0,1.0,3.0,52.0,34.2298,0.0,10.0,4.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,8.59171597633136,3.80622837370242,18.46,0.0,1.8595041322314,0.0,0.0,13.0,2.0,0.0,0.0,7.0,13.0,0.0,152.107995986938,0.0,6.0,2.0,2.1438,0.0,0.0,1.0,2.0,60.0,46.466,0.153846153846154,12.0,6.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,10.0833333333333,4.296875,81.07,1.0,2.49307479224377,0.0,1.0,12.0,2.0,0.0,0.0,7.0,12.0,0.0,160.087996482849,0.0,6.0,4.0,1.7088,0.0,0.0,0.0,2.0,56.0,46.2284,0.166666666666667,12.0,6.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,7.63888888888889,3.1640625,26.02,0.0,1.6,0.0,1.0,12.0,0.0,0.0,0.0,6.0,12.0,0.0,134.116996765137,0.0,11.0,1.0,2.422,0.0,0.0,0.0,1.0,56.0,48.3604,0.0,11.0,5.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,5.76,2.31952662721893,12.53,0.0,0.996539792387543,0.0,0.0,10.0,1.0,0.0,0.0,5.0,10.0,0.0,112.086997032166,0.0,6.0,1.0,1.7579,0.0,0.0,1.0,1.0,46.0,35.135,0.1,9.0,4.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,3.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,2.0,1.0,43.019998550415,0.0,0.0,0.0,1.0994,0.0,0.0,0.0,0.0,6.0,11.305,0.0,3.0,1.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,14.0625,4.3491124260355,20.23,0.0,3.25,1.0,1.0,16.0,2.0,1.0,0.0,6.0,16.0,0.0,196.163994789124,0.0,6.0,1.0,4.2956,0.0,0.0,0.0,1.0,84.0,70.2438,0.125,16.0,5.0
-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,16.9094693028096,6.25,34.14,0.0,2.29362880886427,0.0,0.0,31.0,0.0,0.0,0.0,11.0,31.0,0.0,320.261991500854,0.0,23.0,2.0,5.2626,0.0,0.0,0.0,2.0,158.0,101.685,0.0,26.0,10.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,9.0,6.125,20.23,0.0,4.5,0.0,1.0,8.0,5.0,1.0,1.0,6.0,8.0,0.0,112.086997032166,6.0,0.0,1.0,2.1951,0.0,0.0,0.0,1.0,32.0,40.3918,0.625,9.0,5.0
-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%29,14.9173553719008,6.40582726326743,62.77,0.0,2.97890751757707,0.0,1.0,22.0,2.0,1.0,1.0,8.0,22.0,0.0,252.191994667053,0.0,11.0,4.0,1.5216,0.0,0.0,2.0,5.0,106.0,73.6922,0.0909090909090909,20.0,7.0
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,5.0,2.25,82.13,0.0,4.0,0.0,4.0,4.0,1.0,3.0,1.0,3.0,4.0,0.0,70.0309991836548,0.0,0.0,4.0,-1.0575,0.0,0.0,0.0,4.0,16.0,17.6786,0.25,5.0,2.0
-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%2C5-8H2,11.1111111111111,5.10416666666667,43.52,0.0,2.83111111111111,0.0,0.0,18.0,6.0,0.0,0.0,10.0,18.0,0.0,208.127994537354,0.0,6.0,4.0,1.2418,0.0,0.0,2.0,4.0,84.0,56.912,0.333333333333333,16.0,9.0
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,6.0,3.2,46.33,0.0,3.0,0.0,1.0,5.0,2.0,0.0,0.0,4.0,5.0,0.0,80.0459985733032,0.0,0.0,3.0,-0.6616,0.0,0.0,0.0,3.0,20.0,22.6314,0.4,6.0,3.0
-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%29,15.39,5.41311134235172,111.06,0.0,3.02958579881657,0.0,1.0,20.0,3.0,0.0,0.0,8.0,20.0,0.0,286.268997192383,0.0,11.0,5.0,3.4424,4.0,0.0,0.0,5.0,102.0,73.1364,0.15,19.0,7.0
-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,15.39,6.18549346016647,0.0,0.0,3.98615916955017,0.0,0.0,20.0,3.0,0.0,0.0,10.0,20.0,5.0,345.418991088867,0.0,12.0,0.0,6.4955,0.0,0.0,0.0,0.0,98.0,85.037,0.15,19.0,9.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,4.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,3.0,2.0,94.9279975891113,0.0,0.0,0.0,1.9352,0.0,0.0,0.0,0.0,12.0,20.846,0.0,4.0,1.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,7.11111111111111,2.72222222222222,26.02,0.0,1.70414201183432,0.0,1.0,9.0,0.0,0.0,0.0,5.0,9.0,1.0,133.536996841431,0.0,6.0,1.0,2.2306,0.0,0.0,0.0,1.0,42.0,40.6014,0.0,9.0,4.0
-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%2C1-2H3,16.3718820861678,7.85204081632653,40.46,0.0,4.25,2.0,2.0,21.0,4.0,2.0,0.0,11.0,21.0,0.0,248.195993423462,2.0,12.0,2.0,4.8286,0.0,0.0,0.0,2.0,98.0,83.6096,0.19047619047619,20.0,10.0
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,8.1,4.7603305785124,38.05,0.0,3.11111111111111,0.0,2.0,10.0,3.0,1.0,0.0,7.0,10.0,0.0,124.101997375488,0.0,6.0,2.0,0.6924,0.0,0.0,0.0,2.0,42.0,42.3361,0.3,10.0,6.0
-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%29,10.1730103806228,3.7856,57.46,0.0,1.55555555555556,0.0,2.0,17.0,0.0,2.0,0.0,7.0,17.0,0.0,188.148996353149,0.0,15.0,2.0,1.5341,0.0,0.0,2.0,3.0,84.0,58.4254,0.0,15.0,6.0
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,5.0,1.0,82.98,0.0,0.0,0.0,2.0,4.0,0.0,2.0,0.0,2.0,4.0,0.0,96.0629997253418,0.0,0.0,4.0,0.428,2.0,2.0,0.0,4.0,20.0,14.2216,0.0,5.0,1.0
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,10.0,7.11111111111111,32.67,0.0,7.0,0.0,0.0,9.0,5.0,0.0,0.0,8.0,9.0,0.0,128.089997291565,3.0,0.0,3.0,1.2506,0.0,0.0,0.0,3.0,36.0,41.844,0.555555555555556,10.0,7.0
-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%29,30.0,16.6077428780131,176.74,0.0,15.4623813002191,0.0,6.0,29.0,15.0,5.0,3.0,15.0,29.0,0.0,388.257991790771,6.0,0.0,10.0,2.536,0.0,0.0,0.0,10.0,132.0,121.3542,0.517241379310345,30.0,14.0
-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,14.409972299169,6.43786982248521,0.0,0.0,3.75,0.0,0.0,19.0,3.0,0.0,0.0,10.0,19.0,4.0,309.965991973877,0.0,12.0,0.0,5.929,0.0,0.0,0.0,0.0,90.0,80.241,0.157894736842105,18.0,9.0
-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,16.3718820861678,6.01171875,20.23,0.0,3.27662105889352,0.0,1.0,21.0,3.0,1.0,1.0,10.0,21.0,5.0,361.417990684509,0.0,12.0,1.0,5.5995,0.0,0.0,0.0,1.0,106.0,86.1928,0.142857142857143,20.0,9.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,10.0,4.7603305785124,114.37,1.0,4.48,0.0,2.0,9.0,4.0,2.0,0.0,6.0,9.0,0.0,142.053997993469,0.0,0.0,7.0,-0.1611,0.0,0.0,0.0,5.0,40.0,33.5824,0.444444444444444,10.0,5.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,12.0714285714286,5.77777777777778,51.38,0.0,3.27272727272727,0.0,1.0,14.0,5.0,1.0,0.0,8.0,14.0,2.0,245.968996047974,0.0,0.0,4.0,1.8219,0.0,0.0,1.0,4.0,64.0,56.9714,0.357142857142857,14.0,7.0
-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%2C1H3,11.1111111111111,4.3491124260355,30.95,0.0,1.76454293628809,0.0,1.0,18.0,1.0,0.0,0.0,7.0,18.0,0.0,196.167995452881,0.0,15.0,1.0,3.3966,0.0,0.0,1.0,2.0,88.0,69.5304,0.0555555555555556,16.0,6.0
-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%29,14.0625,5.55765595463138,145.87,1.0,4.42361111111111,0.0,0.0,16.0,5.0,2.0,0.0,8.0,16.0,0.0,241.054996490479,0.0,5.0,5.0,1.6086,0.0,2.0,1.0,6.0,78.0,50.7175,0.3125,16.0,7.0
-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%29,22.68,9.87128177393186,119.25,0.0,5.3890306122449,1.0,2.0,30.0,5.0,3.0,1.0,14.0,30.0,1.0,385.673990249634,0.0,12.0,6.0,1.8128,0.0,1.0,1.0,7.0,146.0,100.4916,0.166666666666667,28.0,13.0
-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%2C1-4H3,19.047619047619,9.20918367346939,63.97,0.0,7.705112960761,0.0,0.0,21.0,9.0,0.0,0.0,14.0,21.0,1.0,311.680994033813,0.0,6.0,4.0,4.4678,0.0,0.0,0.0,4.0,98.0,86.1335,0.428571428571429,21.0,13.0
-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%29,13.9591836734694,5.78,143.4,1.0,2.7412254610351,0.0,1.0,21.0,3.0,1.0,0.0,8.0,21.0,0.0,270.212997436523,0.0,15.0,7.0,1.669,0.0,0.0,3.0,6.0,102.0,67.8367,0.142857142857143,19.0,7.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,6.125,3.11111111111111,0.0,0.0,1.8,0.0,0.0,8.0,1.0,0.0,0.0,5.0,8.0,0.0,96.0879974365234,0.0,6.0,0.0,2.3296,0.0,0.0,0.0,0.0,34.0,36.533,0.125,8.0,4.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,4.0,1.33333333333333,45.82,1.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,3.0,0.0,58.015998840332,0.0,0.0,2.0,0.4161,0.0,0.0,0.0,0.0,12.0,15.086,0.0,4.0,1.0
-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%29,12.4567474048443,5.55765595463138,132.68,1.0,3.02972651605232,0.0,1.0,17.0,3.0,1.0,1.0,10.0,17.0,0.0,234.171997070312,0.0,10.0,5.0,3.0523,0.0,0.0,2.0,5.0,80.0,59.4188,0.176470588235294,16.0,9.0
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,4.0,3.0,38.05,0.0,4.0,0.0,2.0,3.0,1.0,1.0,0.0,3.0,3.0,0.0,52.0359992980957,0.0,0.0,2.0,-0.5304,0.0,0.0,0.0,2.0,10.0,17.8641,0.333333333333333,4.0,2.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,7.11111111111111,2.72222222222222,52.04,0.0,1.70414201183432,0.0,2.0,9.0,0.0,0.0,0.0,5.0,9.0,1.0,135.532997131348,0.0,6.0,2.0,1.5044,0.0,0.0,0.0,2.0,42.0,40.2768,0.0,9.0,4.0
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,12.0,9.09090909090909,27.69,0.0,7.43801652892562,0.0,0.0,11.0,8.0,0.0,0.0,8.0,11.0,3.0,226.42199420929,0.0,0.0,3.0,1.9937,0.0,0.0,0.0,3.0,44.0,48.937,0.727272727272727,12.0,7.0
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,9.09090909090909,4.13265306122449,56.11,0.0,3.26530612244898,0.0,3.0,11.0,2.0,3.0,1.0,7.0,11.0,0.0,140.10099697113,0.0,6.0,3.0,1.8997,0.0,0.0,0.0,3.0,50.0,45.1572,0.181818181818182,11.0,6.0
-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%2C1H3,13.4320987654321,6.80529300567108,59.97,0.0,4.0,0.0,1.0,18.0,3.0,0.0,0.0,10.0,18.0,0.0,214.16299533844,0.0,12.0,4.0,3.6928,0.0,0.0,0.0,4.0,82.0,68.0244,0.166666666666667,17.0,9.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,5.0,4.0,9.23,0.0,4.0,0.0,0.0,4.0,2.0,0.0,0.0,4.0,4.0,2.0,110.926997184753,0.0,0.0,1.0,1.3956,0.0,0.0,0.0,1.0,14.0,22.525,0.5,5.0,3.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,8.1,4.0,68.01,0.0,2.28571428571429,0.0,2.0,10.0,2.0,1.0,0.0,6.0,10.0,0.0,130.085997581482,0.0,6.0,4.0,-0.3149,0.0,0.0,1.0,4.0,44.0,35.8906,0.2,10.0,5.0
-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%2C1-3H3,22.68,12.0,13.67,0.0,6.76,0.0,1.0,30.0,8.0,1.0,0.0,14.0,30.0,0.0,342.291991233826,1.0,18.0,1.0,4.579,0.0,0.0,0.0,1.0,138.0,120.8397,0.266666666666667,28.0,13.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,1.75,0.0,0.0,2.22222222222222,0.0,0.0,7.0,1.0,0.0,0.0,3.0,7.0,6.0,236.739994049072,0.0,0.0,0.0,3.7268,0.0,0.0,0.0,0.0,38.0,40.58,0.142857142857143,8.0,2.0
-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%29,12.4567474048443,5.55765595463138,125.0,1.0,3.02972651605232,0.0,2.0,17.0,3.0,1.0,0.0,10.0,17.0,0.0,228.191997528076,0.0,11.0,5.0,2.5271,0.0,0.0,1.0,4.0,80.0,64.1821,0.176470588235294,16.0,9.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,12.4567474048443,5.10416666666667,104.08,0.0,2.83111111111111,0.0,4.0,17.0,1.0,0.0,0.0,9.0,17.0,0.0,200.159996032715,0.0,12.0,4.0,1.6824,0.0,0.0,0.0,4.0,82.0,69.5276,0.0588235294117647,16.0,8.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,3.0,3.0,162.820997238159,0.0,0.0,0.0,2.1425,0.0,0.0,0.0,0.0,12.0,24.421,0.0,4.0,1.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,9.09090909090909,4.13265306122449,55.05,1.0,2.21453287197232,0.0,0.0,11.0,2.0,0.0,0.0,5.0,11.0,0.0,146.080996513367,0.0,6.0,3.0,2.1266,0.0,0.0,0.0,1.0,50.0,41.816,0.181818181818182,11.0,4.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,7.11111111111111,3.2396694214876,35.25,0.0,1.70414201183432,0.0,1.0,9.0,1.0,0.0,0.0,5.0,9.0,0.0,114.082997322083,0.0,6.0,2.0,1.2774,0.0,0.0,0.0,2.0,40.0,37.4064,0.111111111111111,9.0,4.0
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,9.09090909090909,4.13265306122449,78.18,0.0,2.5,0.0,2.0,11.0,2.0,2.0,0.0,7.0,11.0,0.0,144.088996887207,0.0,6.0,3.0,-0.6643,0.0,1.0,0.0,4.0,50.0,39.2691,0.181818181818182,11.0,6.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,5.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,2.0,4.0,4.0,153.822996139526,0.0,0.0,0.0,2.5529,0.0,0.0,0.0,0.0,20.0,26.143,0.0,5.0,1.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,4.16666666666667,2.22222222222222,18.46,0.0,1.33333333333333,0.0,0.0,6.0,0.0,0.0,0.0,3.0,6.0,0.0,80.0419979095459,0.0,0.0,2.0,0.0332,0.0,0.0,1.0,2.0,24.0,21.638,0.0,6.0,2.0
-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%2C1H3,19.3263888888889,9.474609375,83.83,0.0,6.09418282548476,2.0,2.0,24.0,0.0,2.0,0.0,11.0,24.0,0.0,296.192992210388,2.0,6.0,5.0,3.5796,0.0,0.0,1.0,5.0,112.0,86.3921,0.0,23.0,10.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,12.4567474048443,5.10416666666667,52.04,0.0,2.83111111111111,0.0,2.0,17.0,1.0,0.0,0.0,9.0,17.0,2.0,243.05199432373,0.0,12.0,2.0,3.8248,0.0,0.0,0.0,2.0,82.0,70.7228,0.0588235294117647,16.0,8.0
-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%29,10.1730103806228,3.7856,56.94,0.0,1.64571428571429,0.0,2.0,17.0,0.0,2.0,0.0,7.0,17.0,0.0,188.148996353149,0.0,15.0,2.0,1.6035,0.0,0.0,3.0,3.0,84.0,57.6404,0.0,15.0,6.0
-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,14.3520710059172,5.81717451523546,0.0,0.0,2.4234693877551,0.0,0.0,26.0,0.0,0.0,0.0,11.0,26.0,0.0,264.241992950439,0.0,26.0,0.0,6.2994,0.0,0.0,0.0,0.0,128.0,96.466,0.0,22.0,10.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,4.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,2.0,3.0,3.0,207.271997451782,0.0,0.0,0.0,2.2986,0.0,0.0,0.0,0.0,12.0,27.495,0.0,4.0,1.0
-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,13.005,4.83555555555556,74.6,0.0,1.98347107438017,2.0,2.0,20.0,0.0,2.0,0.0,7.0,20.0,0.0,232.149993896484,0.0,12.0,4.0,1.8732,0.0,0.0,0.0,4.0,100.0,63.0786,0.0,18.0,6.0
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,6.0,5.0,65.18,0.0,5.33333333333333,0.0,2.0,5.0,1.0,2.0,2.0,5.0,5.0,0.0,84.0339984893799,0.0,0.0,4.0,0.074,0.0,0.0,0.0,4.0,18.0,22.2416,0.2,6.0,4.0
-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%2C1-4H3,16.3718820861678,7.31985731272295,30.33,0.0,4.25,0.0,1.0,21.0,4.0,1.0,0.0,12.0,21.0,0.0,246.20799446106,0.0,12.0,3.0,3.2348,0.0,0.0,0.0,3.0,100.0,87.4687,0.19047619047619,20.0,11.0
-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%29,11.0769230769231,5.671875,41.82,0.0,4.1522491349481,0.0,1.0,13.0,3.0,1.0,1.0,9.0,13.0,0.0,166.114995956421,0.0,6.0,3.0,2.6932,0.0,0.0,0.0,3.0,58.0,53.0088,0.230769230769231,13.0,8.0
-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%29,10.1730103806228,3.7856,55.43,0.0,1.64571428571429,0.0,3.0,17.0,0.0,3.0,0.0,7.0,17.0,0.0,186.152996063232,0.0,15.0,1.0,2.4371,0.0,0.0,2.0,1.0,84.0,60.7471,0.0,15.0,6.0
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,7.0,4.16666666666667,46.33,0.0,3.84,0.0,1.0,6.0,3.0,0.0,0.0,5.0,6.0,0.0,92.0569982528687,1.0,0.0,3.0,-0.2715,0.0,0.0,0.0,3.0,24.0,27.2484,0.5,7.0,4.0
-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%29,12.4567474048443,5.55765595463138,124.63,1.0,3.49519890260631,0.0,2.0,17.0,3.0,2.0,0.0,10.0,17.0,0.0,216.111995697021,0.0,10.0,4.0,1.677,0.0,0.0,2.0,4.0,80.0,53.1664,0.176470588235294,16.0,9.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.125,2.52,26.02,0.0,1.8,0.0,1.0,8.0,0.0,0.0,0.0,5.0,8.0,1.0,121.525997161865,0.0,6.0,1.0,1.9222,0.0,0.0,0.0,1.0,36.0,35.8644,0.0,8.0,4.0
-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%29,17.3553719008264,7.05078125,133.84,0.0,4.48753462603878,0.0,2.0,22.0,5.0,2.0,0.0,10.0,22.0,1.0,319.660994529724,0.0,11.0,5.0,1.6368,2.0,1.0,1.0,7.0,108.0,73.9211,0.227272727272727,21.0,9.0
-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%29,16.3718820861678,7.85204081632653,74.05,0.0,5.37890625,0.0,2.0,21.0,3.0,2.0,1.0,12.0,21.0,0.0,254.183994293213,0.0,6.0,5.0,3.1476,0.0,0.0,0.0,5.0,98.0,80.8015,0.142857142857143,20.0,11.0
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,9.09090909090909,4.79289940828402,44.62,0.0,3.78698224852071,0.0,2.0,11.0,2.0,2.0,1.0,7.0,11.0,0.0,140.10099697113,0.0,6.0,3.0,1.9899,0.0,0.0,0.0,3.0,48.0,45.8025,0.181818181818182,11.0,6.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,6.0,5.0,0.0,0.0,5.33333333333333,0.0,0.0,5.0,2.0,0.0,0.0,5.0,5.0,2.0,118.949996948242,0.0,0.0,0.0,2.0202,0.0,0.0,0.0,0.0,18.0,30.58,0.4,6.0,4.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,7.11111111111111,3.2396694214876,45.82,1.0,2.0,0.0,0.0,9.0,1.0,0.0,0.0,5.0,9.0,0.0,118.070997238159,0.0,6.0,2.0,2.118,0.0,0.0,0.0,0.0,40.0,35.264,0.111111111111111,9.0,4.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,8.1,2.93877551020408,20.23,0.0,1.75,1.0,1.0,10.0,0.0,1.0,0.0,5.0,10.0,3.0,194.423995018005,0.0,6.0,1.0,3.3524,0.0,0.0,0.0,1.0,48.0,43.1368,0.0,10.0,4.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,2.22222222222222,0.0,0.0,3.0,0.0,0.0,5.0,0.0,0.0,0.0,3.0,5.0,4.0,165.833995819092,0.0,0.0,0.0,3.0682,0.0,0.0,0.0,0.0,22.0,30.438,0.0,6.0,2.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,5.0,1.0,20.23,0.0,0.0,0.0,1.0,4.0,0.0,1.0,1.0,2.0,4.0,0.0,64.0429983139038,0.0,0.0,1.0,0.7772,0.0,0.0,0.0,1.0,20.0,21.9718,0.0,5.0,1.0
-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%29,14.409972299169,4.83555555555556,49.36,0.0,2.96296296296296,0.0,0.0,19.0,4.0,1.0,0.0,10.0,19.0,2.0,275.045992851257,0.0,6.0,2.0,2.2551,0.0,1.0,0.0,3.0,98.0,68.6375,0.210526315789474,18.0,9.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,3.2,1.0,26.3,0.0,0.444444444444444,0.0,0.0,5.0,0.0,0.0,0.0,3.0,5.0,0.0,68.0309982299805,0.0,0.0,2.0,-0.0667,0.0,0.0,1.0,2.0,22.0,15.576,0.0,5.0,2.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,4.16666666666667,1.63265306122449,68.32,0.0,0.979591836734694,0.0,3.0,6.0,0.0,3.0,0.0,3.0,6.0,0.0,80.0499992370605,0.0,5.0,2.0,-0.7827,0.0,0.0,1.0,2.0,26.0,18.7931,0.0,6.0,2.0
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,15.0,7.30246913580247,45.61,0.0,5.58448753462604,0.0,0.0,14.0,6.0,0.0,0.0,8.0,14.0,2.0,253.088995933533,0.0,0.0,3.0,4.2774,0.0,0.0,0.0,3.0,64.0,69.754,0.428571428571429,15.0,7.0
-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%29,17.3553719008264,8.02222222222222,106.47,0.0,5.28979591836735,0.0,1.0,22.0,4.0,2.0,0.0,11.0,22.0,1.0,309.692995071411,0.0,12.0,4.0,1.7543,0.0,1.0,1.0,5.0,104.0,81.1542,0.181818181818182,21.0,10.0
-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%2C1-3H3,16.3718820861678,7.85204081632653,26.56,0.0,4.49632653061224,0.0,1.0,21.0,6.0,1.0,0.0,9.0,21.0,0.0,248.199994087219,0.0,12.0,2.0,1.5062,0.0,0.0,1.0,2.0,98.0,82.8967,0.285714285714286,20.0,8.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,6.125,3.11111111111111,12.89,0.0,1.8,0.0,0.0,8.0,1.0,0.0,0.0,5.0,8.0,1.0,121.525997161865,0.0,6.0,1.0,1.8204,0.0,0.0,1.0,1.0,34.0,33.794,0.125,8.0,4.0
-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%29,12.0714285714286,5.77777777777778,131.57,1.0,3.96,0.0,2.0,14.0,4.0,2.0,1.0,9.0,14.0,0.0,208.157998085022,0.0,5.0,6.0,1.9203,0.0,0.0,1.0,5.0,64.0,55.1635,0.285714285714286,14.0,8.0
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,8.1,2.93877551020408,52.04,0.0,1.75,0.0,2.0,10.0,0.0,0.0,0.0,5.0,10.0,2.0,170.985996246338,0.0,6.0,2.0,2.1578,0.0,0.0,0.0,2.0,48.0,45.2868,0.0,10.0,4.0
-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%2C17H2,15.39,8.3232,52.32,0.0,5.12,0.0,1.0,20.0,5.0,0.0,0.0,12.0,20.0,0.0,238.180994033813,0.0,12.0,3.0,3.139,0.0,0.0,0.0,3.0,90.0,76.6129,0.25,19.0,11.0
-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%2C4-5H2,10.1730103806228,3.7856,45.82,1.0,1.55555555555556,0.0,0.0,17.0,1.0,0.0,0.0,6.0,17.0,0.0,190.136995315552,0.0,11.0,2.0,3.3698,0.0,0.0,0.0,0.0,84.0,60.178,0.0588235294117647,15.0,5.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,14.0625,6.07438016528926,158.02,0.0,3.76923076923077,0.0,0.0,16.0,6.0,0.0,0.0,9.0,16.0,0.0,291.251001358032,0.0,5.0,7.0,2.172,0.0,0.0,1.0,9.0,76.0,69.046,0.375,16.0,8.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.484375,5.36507936507936,77.34,0.0,3.5,0.0,2.0,16.0,2.0,0.0,0.0,10.0,16.0,0.0,204.212997436523,0.0,12.0,3.0,3.0022,0.0,0.0,0.0,3.0,74.0,65.8318,0.125,15.0,9.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,11.1111111111111,54.57,0.0,9.679012345679,0.0,0.0,16.0,12.0,0.0,0.0,10.0,16.0,0.0,239.10199546814,6.0,0.0,4.0,4.5446,0.0,0.0,0.0,4.0,68.0,70.1865,0.75,17.0,9.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,7.63888888888889,3.1640625,26.3,0.0,1.6,0.0,0.0,12.0,0.0,0.0,0.0,6.0,12.0,0.0,140.096996307373,0.0,6.0,2.0,1.5382,0.0,0.0,1.0,2.0,56.0,40.398,0.0,11.0,5.0
-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%29,11.0769230769231,5.0242214532872,80.59,0.0,3.7037037037037,2.0,2.0,13.0,2.0,3.0,0.0,8.0,13.0,0.0,172.094995498657,0.0,6.0,3.0,-0.1391,0.0,1.0,0.0,4.0,60.0,44.4991,0.153846153846154,13.0,7.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.16666666666667,1.63265306122449,63.19,0.0,0.979591836734694,0.0,2.0,6.0,0.0,2.0,0.0,3.0,6.0,0.0,96.1140003204346,0.0,0.0,3.0,-0.3602,0.0,0.0,1.0,3.0,26.0,23.9281,0.0,6.0,2.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.125,2.52,66.24,0.0,1.8,2.0,2.0,8.0,0.0,2.0,0.0,4.0,8.0,0.0,108.055997848511,0.0,6.0,4.0,-0.1122,0.0,0.0,1.0,4.0,36.0,25.3616,0.0,8.0,3.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,8.1,2.93877551020408,26.02,0.0,1.75,0.0,1.0,10.0,0.0,0.0,0.0,5.0,10.0,0.0,122.105997085571,0.0,6.0,1.0,2.194,0.0,0.0,0.0,1.0,48.0,45.0654,0.0,10.0,4.0
-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%2C1-2H3,15.39,7.69526627218935,44.48,0.0,4.5,0.0,1.0,20.0,4.0,0.0,0.0,11.0,20.0,0.0,238.180994033813,0.0,12.0,3.0,3.4564,0.0,0.0,0.0,3.0,92.0,79.3284,0.2,19.0,10.0
-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%2C1H3,13.005,4.83555555555556,60.16,0.0,1.98347107438017,0.0,1.0,20.0,0.0,0.0,0.0,8.0,20.0,0.0,226.169994354248,0.0,12.0,3.0,2.3526,0.0,0.0,0.0,3.0,100.0,68.8984,0.0,18.0,7.0
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,7.0,1.85185185185185,40.13,0.0,2.66666666666667,0.0,0.0,6.0,1.0,1.0,0.0,3.0,6.0,3.0,162.378995895386,0.0,0.0,1.0,0.1065,0.0,1.0,0.0,2.0,30.0,25.9835,0.166666666666667,7.0,2.0
-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%2C21-22H2,16.84375,7.71349862258953,75.89,0.0,4.30839002267574,0.0,3.0,24.0,2.0,1.0,0.0,10.0,24.0,0.0,270.22999382019,0.0,12.0,3.0,3.7987,0.0,0.0,0.0,3.0,114.0,93.7375,0.0833333333333333,22.0,9.0
-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%2C2H3,15.5232,5.25,37.3,0.0,2.11111111111111,0.0,1.0,25.0,0.0,1.0,1.0,11.0,25.0,0.0,272.217992782593,7.0,0.0,2.0,3.6366,0.0,0.0,0.0,2.0,130.0,85.9458,0.0,22.0,10.0
-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%29,41.6288088642659,18.0697278911565,300.12,0.0,10.5024005486968,0.0,4.0,57.0,9.0,3.0,0.0,27.0,57.0,0.0,710.563988685608,0.0,30.0,14.0,8.5472,4.0,2.0,0.0,16.0,282.0,193.9072,0.157894736842105,52.0,26.0
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,5.0,4.0,38.05,0.0,4.0,0.0,2.0,4.0,2.0,1.0,0.0,4.0,4.0,0.0,64.0469989776611,1.0,0.0,2.0,-0.1403,0.0,0.0,0.0,2.0,14.0,22.4811,0.5,5.0,3.0
-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%29,22.68,10.3469387755102,149.03,0.0,6.49750096116878,0.0,2.0,30.0,6.0,3.0,0.0,16.0,30.0,0.0,384.287993431091,0.0,12.0,8.0,1.5463,2.0,1.0,1.0,9.0,144.0,100.5129,0.2,28.0,15.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,9.55102040816327,4.02216066481994,38.69,0.0,1.92,0.0,1.0,14.0,2.0,1.0,1.0,7.0,14.0,0.0,168.106995582581,0.0,6.0,3.0,1.6347,0.0,0.0,1.0,3.0,66.0,47.7218,0.142857142857143,13.0,6.0
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,12.0714285714286,7.3125,18.46,0.0,4.88888888888889,0.0,0.0,14.0,6.0,0.0,0.0,11.0,14.0,2.0,223.013994216919,0.0,6.0,2.0,3.1124,0.0,0.0,0.0,2.0,60.0,57.46,0.428571428571429,14.0,10.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,5.0,2.25,0.0,0.0,4.0,0.0,0.0,4.0,0.0,0.0,0.0,3.0,4.0,1.0,83.496997833252,0.0,0.0,0.0,2.1489,0.0,0.0,0.0,0.0,16.0,25.284,0.0,5.0,2.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.0,3.0,0.0,0.0,4.0,0.0,0.0,3.0,1.0,0.0,0.0,3.0,3.0,2.0,183.829998016357,0.0,0.0,0.0,1.7762,0.0,0.0,0.0,0.0,10.0,27.588,0.333333333333333,4.0,2.0
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,7.0,6.0,38.05,0.0,6.0,0.0,2.0,6.0,4.0,1.0,0.0,6.0,6.0,0.0,88.068998336792,3.0,0.0,2.0,0.6399,0.0,0.0,0.0,2.0,22.0,31.7151,0.666666666666667,7.0,5.0
-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%2Fh1-5H3,19.047619047619,6.62993572084481,137.46,3.0,3.6734693877551,0.0,0.0,21.0,4.0,0.0,0.0,7.0,21.0,0.0,282.146993637085,0.0,6.0,6.0,4.8951,0.0,0.0,0.0,0.0,108.0,81.082,0.19047619047619,21.0,6.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,4.16666666666667,2.22222222222222,0.0,0.0,1.33333333333333,0.0,0.0,6.0,0.0,0.0,0.0,3.0,6.0,0.0,72.0659980773926,0.0,6.0,0.0,1.6866,0.0,0.0,0.0,0.0,24.0,26.442,0.0,6.0,2.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,10.0833333333333,3.39506172839506,0.0,0.0,1.5625,0.0,0.0,12.0,0.0,0.0,0.0,5.0,12.0,6.0,284.783992767334,0.0,0.0,0.0,3.6444,0.0,0.0,0.0,0.0,60.0,57.846,0.0,12.0,4.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,7.11111111111111,2.72222222222222,52.04,0.0,1.70414201183432,0.0,2.0,9.0,0.0,0.0,0.0,5.0,9.0,0.0,112.090997695923,0.0,6.0,2.0,1.1594,0.0,0.0,0.0,2.0,42.0,40.0038,0.0,9.0,4.0
-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%2C1-2H3,18.3402646502836,9.98810939357907,54.74,0.0,6.20408163265306,0.0,0.0,23.0,10.0,0.0,0.0,15.0,23.0,0.0,296.261994361877,6.0,6.0,3.0,5.3212,0.0,0.0,1.0,3.0,104.0,92.2515,0.434782608695652,22.0,14.0
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,9.55102040816327,4.48148148148148,26.02,0.0,2.26843100189036,0.0,1.0,14.0,1.0,0.0,0.0,7.0,14.0,0.0,158.138996124268,0.0,12.0,1.0,2.9358,0.0,0.0,0.0,1.0,64.0,56.2904,0.0714285714285714,13.0,6.0
-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%29,32.51375,15.2908163265306,191.13,0.0,8.28341855368882,0.0,6.0,40.0,4.0,6.0,6.0,13.0,40.0,2.0,541.197987556458,1.0,6.0,12.0,-0.436299999999997,0.0,0.0,2.0,12.0,192.0,131.2098,0.1,38.0,12.0
-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%29,10.5155555555556,4.24489795918367,126.84,1.0,2.34319526627219,0.0,2.0,15.0,2.0,2.0,0.0,8.0,15.0,0.0,206.161997795105,0.0,10.0,3.0,2.2471,0.0,0.0,2.0,3.0,72.0,51.0484,0.133333333333333,14.0,7.0
-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%2C1-5H3,26.0740740740741,8.54222222222222,118.22,0.0,4.08163265306122,0.0,5.0,36.0,5.0,5.0,5.0,15.0,36.0,0.0,420.290988922119,8.0,0.0,6.0,2.73910000000001,0.0,0.0,0.0,6.0,192.0,125.142,0.138888888888889,33.0,14.0
-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%2C1-3H3,17.3553719008264,7.51300728407908,35.53,0.0,4.73338203067933,0.0,0.0,22.0,5.0,0.0,0.0,13.0,22.0,1.0,287.636992454529,0.0,12.0,3.0,4.3374,0.0,0.0,0.0,3.0,106.0,83.611,0.227272727272727,21.0,12.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,4.0,3.0,0.0,0.0,4.0,0.0,0.0,3.0,1.0,0.0,0.0,3.0,3.0,0.0,48.0439987182617,0.0,0.0,0.0,1.3584,0.0,0.0,0.0,0.0,10.0,20.394,0.333333333333333,4.0,2.0
-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%2C1H3,14.9173553719008,5.65289256198347,79.96,1.0,2.390625,0.0,0.0,22.0,1.0,0.0,0.0,8.0,22.0,0.0,258.167993545532,0.0,12.0,4.0,3.2018,0.0,0.0,0.0,2.0,110.0,73.308,0.0454545454545455,20.0,7.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,6.69421487603306,2.93877551020408,0.0,0.0,1.38271604938272,0.0,0.0,11.0,0.0,0.0,0.0,5.0,11.0,0.0,120.109996795654,0.0,11.0,0.0,2.8398,0.0,0.0,0.0,0.0,50.0,43.948,0.0,10.0,4.0
-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%2C1-4H3,19.3222354340071,5.32544378698225,118.22,0.0,1.87755102040816,0.0,5.0,29.0,1.0,5.0,5.0,8.0,29.0,0.0,336.213991165161,3.0,0.0,6.0,-0.0698999999999971,0.0,0.0,0.0,6.0,162.0,92.821,0.0344827586206897,26.0,7.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,10.0,7.11111111111111,29.26,0.0,7.0,0.0,1.0,9.0,6.0,0.0,0.0,8.0,9.0,0.0,124.101997375488,4.0,0.0,2.0,1.7623,0.0,0.0,0.0,2.0,36.0,45.5764,0.666666666666667,10.0,7.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,5.0,2.25,46.33,0.0,4.0,0.0,1.0,4.0,1.0,0.0,0.0,3.0,4.0,0.0,68.0349988937378,0.0,0.0,3.0,-1.0517,0.0,0.0,0.0,3.0,16.0,18.0144,0.25,5.0,2.0
-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%29,12.4567474048443,6.07438016528926,90.38,0.0,3.76923076923077,0.0,3.0,17.0,2.0,2.0,0.0,10.0,17.0,0.0,202.155996322632,0.0,12.0,4.0,2.4918,0.0,0.0,1.0,4.0,78.0,61.6778,0.117647058823529,16.0,9.0
-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%29,14.0625,5.55765595463138,32.59,0.0,4.42361111111111,0.0,1.0,16.0,2.0,1.0,1.0,8.0,16.0,2.0,245.04399394989,0.0,6.0,2.0,3.7098,0.0,0.0,0.0,2.0,78.0,68.5398,0.125,16.0,7.0
-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%29,14.0625,6.66666666666667,87.64,1.0,4.42361111111111,0.0,1.0,16.0,4.0,1.0,1.0,9.0,16.0,0.0,212.119995117188,0.0,6.0,5.0,3.1246,0.0,0.0,0.0,3.0,74.0,61.8308,0.25,16.0,8.0
-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%29,17.0526315789474,9.8336483931947,43.37,0.0,6.81656804733728,0.0,0.0,19.0,9.0,1.0,0.0,12.0,19.0,2.0,285.064992904663,0.0,6.0,2.0,2.0432,0.0,1.0,0.0,3.0,84.0,78.7265,0.473684210526316,19.0,11.0
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,6.125,3.11111111111111,0.0,0.0,1.8,0.0,0.0,8.0,1.0,0.0,0.0,5.0,8.0,1.0,119.529996871948,0.0,6.0,0.0,2.4254,0.0,0.0,0.0,0.0,34.0,35.999,0.125,8.0,4.0
-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%29,11.1111111111111,4.03292181069959,57.46,0.0,1.67521367521368,0.0,2.0,18.0,0.0,2.0,0.0,7.0,18.0,0.0,200.159996032715,0.0,15.0,2.0,1.8425,0.0,0.0,2.0,3.0,90.0,63.1624,0.0,16.0,6.0
-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%29,50.0065507684555,21.3266183793572,221.35,0.0,10.9301123730545,1.0,7.0,63.0,5.0,7.0,4.0,21.0,63.0,0.0,764.488981246948,4.0,6.0,15.0,3.79210000000001,0.0,0.0,3.0,15.0,314.0,212.296,0.0793650793650794,59.0,20.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,6.0,2.22222222222222,40.13,0.0,3.0,0.0,0.0,5.0,1.0,1.0,0.0,3.0,5.0,2.0,126.925996780396,0.0,0.0,1.0,-0.46,0.0,1.0,0.0,2.0,22.0,21.1875,0.2,6.0,2.0
-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%2C16-17H2,13.4320987654321,5.76,52.04,0.0,3.48444444444444,0.0,2.0,18.0,2.0,0.0,0.0,10.0,18.0,2.0,255.062994003296,0.0,12.0,2.0,3.7486,0.0,0.0,0.0,2.0,86.0,74.5348,0.111111111111111,17.0,9.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,4.0,1.33333333333333,29.26,0.0,0.0,0.0,1.0,3.0,0.0,0.0,0.0,2.0,3.0,0.0,52.0359992980957,0.0,0.0,2.0,-0.5783,0.0,0.0,0.0,2.0,12.0,17.8744,0.0,4.0,1.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,10.0,9.0,24.06,0.0,9.14285714285714,0.0,2.0,9.0,7.0,2.0,0.0,9.0,9.0,0.0,124.101997375488,4.0,0.0,2.0,1.6808,0.0,0.0,0.0,2.0,34.0,45.8214,0.777777777777778,10.0,8.0
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,9.55102040816327,4.48148148148148,26.02,0.0,2.47933884297521,0.0,1.0,14.0,1.0,0.0,0.0,8.0,14.0,0.0,158.138996124268,0.0,12.0,1.0,2.9358,0.0,0.0,0.0,1.0,64.0,56.2904,0.0714285714285714,13.0,7.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,5.0,2.25,0.0,0.0,4.0,0.0,0.0,4.0,1.0,0.0,0.0,3.0,4.0,3.0,130.380996704102,0.0,0.0,0.0,2.0289,0.0,0.0,0.0,0.0,16.0,26.214,0.25,5.0,2.0
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,7.11111111111111,3.92,32.67,0.0,2.3801652892562,0.0,0.0,9.0,1.0,0.0,0.0,5.0,9.0,0.0,116.078997612,2.0,0.0,3.0,1.4817,0.0,0.0,1.0,3.0,38.0,33.6162,0.111111111111111,9.0,4.0
-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%29,20.0454545454545,11.522633744856,62.05,0.0,9.03686087990488,1.0,2.0,22.0,9.0,2.0,1.0,15.0,22.0,0.0,278.201992988586,4.0,6.0,4.0,4.6299,0.0,0.0,0.0,4.0,98.0,90.8726,0.409090909090909,22.0,14.0
-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%2C1-4H3,15.39,7.1358024691358,6.48,0.0,4.5,0.0,0.0,20.0,4.0,0.0,0.0,12.0,20.0,0.0,232.200994491577,0.0,12.0,2.0,3.4094,0.0,0.0,0.0,2.0,94.0,84.344,0.2,19.0,11.0
-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%29,47.4784580498866,17.8752,437.74,0.0,10.52734375,2.0,6.0,63.0,9.0,8.0,0.0,27.0,63.0,0.0,852.645988464355,0.0,24.0,18.0,5.1616,8.0,4.0,0.0,22.0,326.0,199.1444,0.142857142857143,58.0,26.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,4.0,0.0,0.0,4.0,0.0,0.0,4.0,1.0,0.0,0.0,4.0,4.0,2.0,106.938997268677,0.0,0.0,0.0,1.9777,0.0,0.0,0.0,0.0,14.0,25.713,0.25,5.0,3.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,1.63265306122449,0.0,0.0,5.33333333333333,0.0,0.0,5.0,1.0,0.0,0.0,3.0,5.0,4.0,165.833995819092,0.0,0.0,0.0,2.5954,0.0,0.0,0.0,0.0,24.0,31.01,0.2,6.0,2.0
-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%29,19.047619047619,9.20918367346939,113.04,0.0,9.58579881656805,0.0,5.0,21.0,9.0,5.0,1.0,14.0,21.0,3.0,289.155993461609,1.0,5.0,5.0,1.5092,0.0,0.0,1.0,6.0,98.0,70.3366,0.428571428571429,21.0,13.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,6.125,2.52,26.02,0.0,1.8,0.0,1.0,8.0,0.0,0.0,0.0,5.0,8.0,0.0,98.0839977264404,0.0,6.0,1.0,1.5772,0.0,0.0,0.0,1.0,36.0,35.5914,0.0,8.0,4.0
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,6.0,3.2,53.31,0.0,5.33333333333333,0.0,2.0,5.0,2.0,2.0,1.0,4.0,5.0,0.0,82.0379981994629,0.0,0.0,3.0,0.6393,0.0,0.0,0.0,3.0,20.0,21.6375,0.4,6.0,3.0
-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,14.409972299169,6.43786982248521,55.05,1.0,3.99583766909469,0.0,0.0,19.0,3.0,0.0,0.0,11.0,19.0,2.0,277.041993141174,0.0,12.0,3.0,5.2171,0.0,0.0,0.0,1.0,90.0,71.8,0.157894736842105,18.0,10.0
-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%29,13.9591836734694,5.78,131.08,0.0,2.88,0.0,5.0,21.0,1.0,4.0,0.0,10.0,21.0,0.0,242.180995941162,0.0,16.0,5.0,0.4458,0.0,0.0,2.0,5.0,102.0,68.9132,0.0476190476190476,19.0,9.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.0,2.0,2.0,82.9169979095459,0.0,0.0,0.0,1.4215,0.0,0.0,0.0,0.0,6.0,16.573,0.0,3.0,1.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,6.0,1.63265306122449,9.23,0.0,5.33333333333333,0.0,0.0,5.0,1.0,0.0,0.0,3.0,5.0,0.0,76.0539979934692,0.0,0.0,1.0,1.4313,0.0,0.0,0.0,1.0,24.0,26.762,0.2,6.0,2.0
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,8.0,7.0,29.46,0.0,7.2,0.0,1.0,7.0,5.0,1.0,1.0,7.0,7.0,0.0,104.063997268677,2.0,0.0,2.0,0.7954,0.0,0.0,0.0,2.0,26.0,32.8128,0.714285714285714,8.0,6.0
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,11.0,8.1,32.67,0.0,7.90123456790123,0.0,0.0,10.0,6.0,0.0,0.0,9.0,10.0,0.0,140.10099697113,4.0,0.0,3.0,1.6407,0.0,0.0,0.0,3.0,40.0,46.461,0.6,11.0,8.0
-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%2C1-2H3,14.409972299169,6.43786982248521,70.5,0.0,3.32179930795848,0.0,2.0,19.0,3.0,0.0,0.0,9.0,19.0,0.0,228.165994644165,0.0,12.0,4.0,2.5352,0.0,0.0,0.0,4.0,90.0,73.8068,0.157894736842105,18.0,8.0
-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%29,9.2421875,3.53875236294896,56.94,0.0,1.546875,0.0,2.0,16.0,0.0,2.0,0.0,7.0,16.0,0.0,176.137996673584,0.0,15.0,2.0,1.2951,0.0,0.0,3.0,3.0,78.0,52.9034,0.0,14.0,6.0
-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%2C3-4H2,12.4567474048443,4.3491124260355,62.68,0.0,2.48828125,0.0,0.0,17.0,2.0,0.0,0.0,7.0,17.0,3.0,292.5299949646,0.0,0.0,4.0,2.8514,0.0,0.0,1.0,4.0,86.0,62.8682,0.117647058823529,16.0,6.0
-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%29,16.3718820861678,6.40582726326743,132.68,1.0,4.25,0.0,1.0,21.0,4.0,1.0,1.0,11.0,21.0,3.0,303.17699432373,0.0,10.0,5.0,3.9848,0.0,0.0,2.0,5.0,104.0,64.4168,0.19047619047619,20.0,10.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,5.0,4.0,37.3,0.0,4.0,0.0,1.0,4.0,1.0,1.0,1.0,4.0,4.0,0.0,68.0309982299805,0.0,0.0,2.0,0.257,0.0,0.0,0.0,2.0,14.0,17.8328,0.25,5.0,3.0
-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%2C3H2,11.7959183673469,2.86127547666009,0.0,0.0,0.855424370683894,0.0,0.0,21.0,0.0,0.0,0.0,6.0,21.0,6.0,356.849990844727,1.0,0.0,0.0,5.2702,0.0,0.0,0.0,0.0,120.0,78.054,0.0,18.0,5.0
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,7.63888888888889,3.1640625,26.02,0.0,1.45124716553288,0.0,1.0,12.0,0.0,0.0,0.0,5.0,12.0,0.0,134.116996765137,0.0,11.0,1.0,2.422,0.0,0.0,0.0,1.0,56.0,48.3604,0.0,11.0,4.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,6.125,2.52,40.46,0.0,1.8,2.0,2.0,8.0,0.0,2.0,0.0,5.0,8.0,0.0,104.063997268677,0.0,6.0,2.0,1.0978,0.0,0.0,0.0,2.0,36.0,29.7716,0.0,8.0,4.0
-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%2C9-10H2,13.648393194707,5.32525951557093,40.62,0.0,2.2032,0.0,0.0,23.0,0.0,0.0,0.0,9.0,23.0,0.0,252.187994003296,0.0,12.0,4.0,2.0892,0.0,0.0,2.0,4.0,114.0,68.1914,0.0,20.0,8.0
-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%29,50.0,27.5625,301.45,0.0,24.1229672532858,0.0,4.0,49.0,31.0,7.0,3.0,21.0,49.0,0.0,662.365983009338,9.0,0.0,11.0,-3.49139999999999,0.0,4.0,0.0,15.0,226.0,170.6585,0.63265306122449,50.0,20.0
-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%29,11.0769230769231,5.671875,74.58,0.0,4.1522491349481,0.0,2.0,13.0,3.0,2.0,1.0,8.0,13.0,0.0,170.106996536255,0.0,6.0,5.0,0.702799999999999,0.0,0.0,1.0,5.0,58.0,47.441,0.230769230769231,13.0,7.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,10.0,5.76,93.07,0.0,5.53086419753086,0.0,1.0,9.0,5.0,1.0,0.0,7.0,9.0,0.0,150.137998580933,0.0,0.0,2.0,-1.51,0.0,1.0,0.0,3.0,38.0,42.1196,0.555555555555556,10.0,6.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,5.14285714285714,2.34375,32.67,0.0,1.18518518518519,0.0,0.0,7.0,1.0,0.0,0.0,4.0,7.0,0.0,92.0569982528687,0.0,0.0,3.0,0.7015,0.0,0.0,1.0,3.0,30.0,24.3822,0.142857142857143,7.0,3.0
-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%2C1-6H3,26.0740740740741,9.14149821640904,120.89,0.0,3.8939967550027,0.0,1.0,36.0,9.0,1.0,1.0,12.0,36.0,0.0,432.254988670349,4.0,0.0,9.0,1.6927,0.0,0.0,2.0,9.0,188.0,113.7868,0.25,33.0,11.0
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,7.11111111111111,2.72222222222222,66.24,0.0,1.70414201183432,2.0,2.0,9.0,0.0,2.0,0.0,5.0,9.0,1.0,127.053997039795,0.0,6.0,4.0,0.0268999999999999,0.0,0.0,1.0,4.0,42.0,25.3196,0.0,9.0,4.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,1.33333333333333,62.65,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,2.0,3.0,0.0,70.0960006713867,0.0,0.0,2.0,0.9134,0.0,0.0,0.0,2.0,12.0,22.3867,0.0,4.0,1.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,14.0,8.32,54.57,0.0,7.04,0.0,0.0,13.0,9.0,0.0,0.0,8.0,13.0,3.0,273.394994735718,0.0,0.0,4.0,2.8607,0.0,0.0,0.0,4.0,56.0,57.6225,0.692307692307692,14.0,7.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.125,3.11111111111111,0.0,0.0,1.8,0.0,0.0,8.0,1.0,0.0,0.0,5.0,8.0,0.0,96.0879974365234,0.0,6.0,0.0,2.249,0.0,0.0,0.0,0.0,34.0,35.82,0.125,8.0,4.0
-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%29,10.1730103806228,3.7856,55.43,0.0,1.64571428571429,0.0,3.0,17.0,0.0,3.0,0.0,7.0,17.0,0.0,186.152996063232,0.0,15.0,1.0,2.4371,0.0,0.0,2.0,1.0,84.0,60.7471,0.0,15.0,6.0
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,7.0,4.16666666666667,52.82,0.0,3.84,0.0,2.0,6.0,2.0,2.0,2.0,5.0,6.0,0.0,94.0489978790283,0.0,0.0,3.0,0.0787,0.0,0.0,0.0,3.0,24.0,27.3466,0.333333333333333,7.0,4.0
-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%29,11.484375,4.88842975206612,138.14,1.0,2.57142857142857,0.0,2.0,16.0,3.0,1.0,0.0,9.0,16.0,0.0,220.168997764587,0.0,10.0,5.0,2.1201,0.0,0.0,2.0,5.0,76.0,56.4481,0.1875,15.0,8.0
-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%29,13.4320987654321,5.32544378698225,82.25,0.0,2.29072315558802,0.0,2.0,18.0,2.0,2.0,2.0,8.0,18.0,0.0,220.142994880676,1.0,6.0,5.0,1.2522,0.0,0.0,1.0,5.0,88.0,58.317,0.111111111111111,17.0,7.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.125,2.52,84.81,0.0,1.8,1.0,2.0,8.0,0.0,2.0,0.0,4.0,8.0,0.0,124.123999595642,0.0,6.0,4.0,0.4709,0.0,0.0,1.0,4.0,36.0,30.9488,0.0,8.0,3.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,5.0,2.25,32.67,0.0,4.0,0.0,0.0,4.0,1.0,0.0,0.0,3.0,4.0,0.0,68.0349988937378,0.0,0.0,3.0,0.2294,0.0,0.0,0.0,3.0,16.0,19.482,0.25,5.0,2.0
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,10.5155555555556,4.68,26.02,0.0,2.75,0.0,1.0,15.0,1.0,0.0,0.0,9.0,15.0,1.0,177.136995315552,0.0,12.0,1.0,3.0749,0.0,0.0,0.0,1.0,70.0,56.2484,0.0666666666666667,14.0,8.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,9.0,4.83950617283951,96.98,0.0,3.55555555555556,0.0,3.0,8.0,4.0,3.0,2.0,5.0,8.0,0.0,126.05099773407,0.0,0.0,6.0,-0.5451,0.0,0.0,0.0,6.0,34.0,29.9423,0.5,9.0,4.0
-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%2C1H3,41.6288088642659,19.921875,59.08,0.0,10.3105799175154,0.0,0.0,57.0,18.0,0.0,0.0,30.0,57.0,4.0,738.283981323242,4.0,18.0,6.0,9.41330000000001,0.0,0.0,0.0,6.0,274.0,214.172,0.315789473684211,52.0,29.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,7.11111111111111,2.72222222222222,26.02,0.0,1.70414201183432,0.0,1.0,9.0,0.0,0.0,0.0,5.0,9.0,1.0,133.536996841431,0.0,6.0,1.0,2.2306,0.0,0.0,0.0,1.0,42.0,40.6014,0.0,9.0,4.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.0,1.85185185185185,40.46,0.0,2.66666666666667,0.0,2.0,6.0,1.0,2.0,2.0,3.0,6.0,3.0,162.378995895386,0.0,0.0,2.0,1.5911,0.0,0.0,0.0,2.0,30.0,27.4046,0.166666666666667,7.0,2.0
-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%2C1-2H3,17.0526315789474,7.1358024691358,54.57,0.0,4.23140495867769,0.0,0.0,19.0,5.0,0.0,0.0,9.0,19.0,4.0,356.89199256897,0.0,6.0,4.0,5.6015,0.0,0.0,0.0,4.0,92.0,78.0115,0.263157894736842,19.0,8.0
-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%29,10.5155555555556,4.68,105.2,0.0,2.5344,0.0,3.0,15.0,2.0,1.0,0.0,9.0,15.0,0.0,196.193998336792,0.0,11.0,4.0,1.6779,0.0,0.0,1.0,5.0,70.0,59.7725,0.133333333333333,14.0,8.0
-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%2C1-6H3,33.884214910454,14.6319444444444,118.98,0.0,6.43681025275899,0.0,2.0,49.0,10.0,2.0,0.0,20.0,49.0,0.0,568.367985725403,1.0,16.0,9.0,4.3232,0.0,0.0,3.0,9.0,242.0,159.4301,0.204081632653061,44.0,19.0
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,8.0,5.14285714285714,44.08,0.0,7.2,0.0,2.0,7.0,4.0,2.0,1.0,6.0,7.0,0.0,102.071997642517,4.0,0.0,2.0,2.102,0.0,0.0,0.0,2.0,28.0,34.4975,0.571428571428571,8.0,5.0
-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%29,13.4320987654321,5.76,145.57,1.0,3.48444444444444,0.0,1.0,18.0,3.0,1.0,1.0,10.0,18.0,0.0,248.178997039795,0.0,10.0,6.0,2.8374,0.0,0.0,2.0,6.0,86.0,61.8308,0.166666666666667,17.0,9.0
-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%29,20.28,6.76801332778009,65.18,0.0,3.33615504566719,0.0,2.0,30.0,2.0,2.0,2.0,13.0,30.0,0.0,336.264991760254,11.0,0.0,4.0,4.9307,0.0,0.0,1.0,4.0,158.0,107.8758,0.0666666666666667,27.0,12.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,7.0,3.06122448979592,76.75,0.0,2.66666666666667,0.0,2.0,6.0,2.0,2.0,1.0,4.0,6.0,0.0,98.0409984588623,0.0,0.0,5.0,0.0924,0.0,0.0,0.0,5.0,26.0,23.9135,0.333333333333333,7.0,3.0
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,7.11111111111111,3.92,38.05,0.0,2.3801652892562,0.0,2.0,9.0,2.0,1.0,0.0,6.0,9.0,0.0,112.090997695923,0.0,6.0,2.0,0.6499,0.0,0.0,0.0,2.0,38.0,37.4691,0.222222222222222,9.0,5.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,7.63888888888889,3.1640625,30.21,0.0,1.6,0.0,0.0,12.0,0.0,0.0,0.0,6.0,12.0,0.0,140.096996307373,0.0,11.0,1.0,1.793,0.0,0.0,1.0,2.0,56.0,42.484,0.0,11.0,5.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,1.33333333333333,0.222222222222222,12.53,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,1.0,3.0,0.0,40.0209989547729,0.0,0.0,1.0,0.0166,0.0,0.0,1.0,1.0,12.0,10.819,0.0,3.0,0.0
-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%29,11.1111111111111,4.03292181069959,55.43,0.0,1.67521367521368,0.0,3.0,18.0,0.0,3.0,0.0,7.0,18.0,0.0,198.163995742798,0.0,15.0,1.0,2.7455,0.0,0.0,2.0,1.0,90.0,65.4841,0.0,16.0,6.0
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,8.59171597633136,3.39506172839506,74.5,1.0,1.70132325141777,0.0,1.0,13.0,1.0,1.0,0.0,6.0,13.0,0.0,158.095996856689,0.0,10.0,3.0,1.9943,0.0,0.0,1.0,1.0,62.0,44.9157,0.0769230769230769,12.0,5.0
-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%29,13.4320987654321,5.76,124.22,1.0,3.48444444444444,0.0,1.0,18.0,3.0,1.0,1.0,10.0,18.0,0.0,232.110995292664,0.0,5.0,7.0,0.8105,0.0,0.0,2.0,6.0,86.0,52.2612,0.166666666666667,17.0,9.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,6.125,2.52,52.04,0.0,1.48760330578512,0.0,2.0,8.0,0.0,0.0,0.0,4.0,8.0,0.0,100.079998016357,0.0,6.0,2.0,0.851,0.0,0.0,0.0,2.0,36.0,35.2668,0.0,8.0,3.0
-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,12.0554016620499,2.93877551020408,0.0,0.0,0.900890548692904,0.0,0.0,19.0,0.0,0.0,0.0,6.0,19.0,7.0,368.280990600586,0.0,0.0,0.0,5.2415,0.0,0.0,0.0,0.0,108.0,76.098,0.0,17.0,5.0
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.125,2.52,34.14,0.0,1.8,0.0,0.0,8.0,0.0,0.0,0.0,5.0,8.0,0.0,104.063997268677,0.0,0.0,2.0,0.2506,0.0,0.0,0.0,2.0,36.0,28.294,0.0,8.0,4.0
-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%29,14.409972299169,6.43786982248521,116.18,1.0,3.75,0.0,2.0,19.0,4.0,2.0,1.0,9.0,19.0,0.0,240.129994392395,0.0,10.0,4.0,3.3799,0.0,0.0,2.0,4.0,90.0,64.4645,0.210526315789474,18.0,8.0
-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%2C1-4H3,16.3718820861678,7.31985731272295,23.55,0.0,4.25,0.0,0.0,21.0,4.0,0.0,0.0,12.0,21.0,0.0,248.199994087219,0.0,12.0,3.0,3.0496,0.0,0.0,0.0,3.0,100.0,84.9705,0.19047619047619,20.0,11.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.0,3.0,0.0,0.0,4.0,0.0,0.0,3.0,1.0,0.0,0.0,3.0,3.0,2.0,94.9279975891113,0.0,0.0,0.0,1.464,0.0,0.0,0.0,0.0,10.0,21.44,0.333333333333333,4.0,2.0
-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%29,13.0,6.45333333333333,124.83,0.0,8.33333333333333,0.0,1.0,12.0,6.0,4.0,0.0,6.0,12.0,0.0,182.066995620728,0.0,0.0,3.0,-6.879,0.0,3.0,0.0,6.0,54.0,34.7782,0.5,13.0,5.0
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,11.0,5.625,114.37,1.0,3.78698224852071,0.0,2.0,10.0,5.0,2.0,0.0,6.0,10.0,0.0,154.064997673035,0.0,0.0,7.0,0.229,0.0,0.0,0.0,5.0,44.0,38.1994,0.5,11.0,5.0
-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%2C1-2H3,13.648393194707,5.32525951557093,0.0,0.0,2.11764705882353,0.0,0.0,23.0,0.0,0.0,0.0,9.0,23.0,0.0,240.219993591309,0.0,21.0,0.0,5.763,0.0,0.0,0.0,0.0,114.0,88.434,0.0,20.0,8.0
-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%29,11.484375,4.88842975206612,113.7,1.0,2.76543209876543,0.0,2.0,16.0,2.0,2.0,0.0,9.0,16.0,0.0,214.184997558594,0.0,11.0,3.0,2.6541,0.0,0.0,1.0,2.0,76.0,58.7824,0.125,15.0,8.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,9.09090909090909,3.6,71.84,1.0,2.21453287197232,0.0,1.0,11.0,1.0,0.0,0.0,6.0,11.0,0.0,144.088996887207,0.0,6.0,3.0,2.0086,0.0,0.0,0.0,1.0,52.0,44.4134,0.0909090909090909,11.0,5.0
-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%29,17.3553719008264,6.62993572084481,95.75,0.0,3.85484830458061,0.0,0.0,22.0,4.0,1.0,0.0,10.0,22.0,0.0,294.22699546814,0.0,11.0,4.0,1.5041,2.0,1.0,1.0,7.0,110.0,78.7584,0.181818181818182,21.0,9.0
-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%2C1-6H2,20.0,10.6875,54.57,0.0,9.5625,0.0,0.0,19.0,12.0,0.0,0.0,10.0,19.0,6.0,682.492992401123,0.0,0.0,4.0,5.6195,0.0,0.0,0.0,4.0,86.0,104.9895,0.631578947368421,20.0,9.0
-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%29,15.0588235294118,8.16326530612245,106.62,0.0,6.47933884297521,0.0,4.0,17.0,7.0,4.0,2.0,8.0,17.0,0.0,224.130994796753,0.0,6.0,6.0,1.789,0.0,0.0,0.0,6.0,76.0,61.798,0.411764705882353,17.0,7.0
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,5.0,4.0,38.05,0.0,4.0,0.0,2.0,4.0,2.0,1.0,0.0,4.0,4.0,0.0,64.0469989776611,0.0,0.0,2.0,-0.3643,0.0,0.0,0.0,2.0,14.0,22.3871,0.5,5.0,3.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,11.484375,5.36507936507936,35.25,0.0,3.5,0.0,1.0,16.0,2.0,0.0,0.0,10.0,16.0,1.0,209.5909948349,0.0,12.0,2.0,3.7145,0.0,0.0,0.0,2.0,74.0,62.3804,0.125,15.0,9.0
-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%29,20.3136,8.13148283418554,95.18,1.0,5.25,0.0,0.0,25.0,5.0,1.0,0.0,12.0,25.0,4.0,354.602990150452,0.0,12.0,4.0,3.946,0.0,1.0,0.0,3.0,124.0,76.809,0.2,24.0,11.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,4.0,3.0,0.0,0.0,4.0,0.0,0.0,3.0,0.0,0.0,0.0,3.0,3.0,2.0,94.9279975891113,0.0,0.0,0.0,1.3824,0.0,0.0,0.0,0.0,10.0,19.482,0.0,4.0,2.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,9.0,3.92,40.46,0.0,2.0,0.0,2.0,8.0,4.0,2.0,2.0,4.0,8.0,2.0,251.860996246338,0.0,0.0,2.0,0.7472,0.0,0.0,0.0,2.0,36.0,44.1926,0.5,9.0,3.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,7.0,4.16666666666667,38.66,0.0,6.0,0.0,0.0,6.0,3.0,0.0,0.0,5.0,6.0,0.0,94.0489978790283,2.0,0.0,3.0,1.3404,0.0,0.0,0.0,1.0,24.0,26.585,0.5,7.0,4.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,5.0,2.25,0.0,0.0,4.0,0.0,0.0,4.0,1.0,0.0,0.0,3.0,4.0,1.0,83.496997833252,0.0,0.0,0.0,1.8013,0.0,0.0,0.0,0.0,16.0,25.534,0.25,5.0,2.0
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,4.0,3.0,20.23,0.0,4.0,0.0,1.0,3.0,1.0,1.0,1.0,3.0,3.0,1.0,119.924998283386,0.0,0.0,1.0,0.3736,0.0,0.0,0.0,1.0,10.0,20.8798,0.333333333333333,4.0,2.0
-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%29,15.39,4.01388888888889,80.26,0.0,1.36979785969084,0.0,0.0,20.0,2.0,2.0,0.0,6.0,20.0,6.0,384.812990188599,0.0,0.0,2.0,0.5641,0.0,2.0,0.0,4.0,112.0,68.704,0.1,19.0,5.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,10.5155555555556,5.77777777777778,24.06,0.0,3.59183673469388,0.0,2.0,15.0,3.0,2.0,0.0,9.0,15.0,0.0,172.14599609375,0.0,12.0,2.0,3.1256,0.0,0.0,0.0,2.0,66.0,60.1294,0.2,14.0,8.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,9.2421875,3.53875236294896,39.16,0.0,1.546875,0.0,1.0,16.0,0.0,0.0,0.0,7.0,16.0,0.0,174.13799571991,0.0,15.0,1.0,3.1682,0.0,0.0,1.0,2.0,78.0,58.1324,0.0,14.0,6.0
-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%29,18.0,8.99173553719008,163.25,0.0,5.68047337278106,0.0,5.0,17.0,8.0,5.0,5.0,10.0,17.0,0.0,250.101994514465,0.0,0.0,10.0,-2.8439,0.0,0.0,0.0,10.0,78.0,58.58,0.470588235294118,18.0,9.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,11.0769230769231,4.02216066481994,9.23,0.0,1.77514792899408,0.0,0.0,13.0,1.0,0.0,0.0,6.0,13.0,5.0,277.340992927551,0.0,6.0,1.0,4.9622,0.0,0.0,0.0,1.0,64.0,58.044,0.0769230769230769,13.0,5.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,10.0833333333333,3.39506172839506,0.0,0.0,1.5625,0.0,0.0,12.0,0.0,0.0,0.0,5.0,12.0,6.0,284.783992767334,0.0,6.0,0.0,5.607,0.0,0.0,0.0,0.0,60.0,56.502,0.0,12.0,4.0
-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%29,19.3263888888889,10.0957336108221,100.99,0.0,5.78566732412886,1.0,2.0,24.0,9.0,1.0,0.0,13.0,24.0,0.0,296.200993537903,1.0,11.0,6.0,2.4621,0.0,4.0,1.0,6.0,110.0,84.717,0.375,23.0,12.0
-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%29,12.0714285714286,5.77777777777778,127.43,1.0,4.38781163434903,0.0,3.0,14.0,4.0,3.0,1.0,9.0,14.0,0.0,192.089996337891,0.0,5.0,6.0,1.1273,0.0,0.0,1.0,5.0,64.0,48.6152,0.285714285714286,14.0,8.0
-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%29,12.0554016620499,4.93827160493827,57.46,0.0,2.29072315558802,0.0,2.0,19.0,1.0,2.0,0.0,9.0,19.0,0.0,212.17099571228,0.0,16.0,2.0,2.0479,0.0,0.0,2.0,3.0,92.0,66.3554,0.0526315789473684,17.0,8.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,8.0,5.14285714285714,29.26,0.0,5.0,0.0,1.0,7.0,4.0,0.0,0.0,6.0,7.0,0.0,100.079998016357,0.0,0.0,2.0,0.5341,0.0,0.0,0.0,2.0,28.0,36.1544,0.571428571428571,8.0,5.0
-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%2C15H2,12.0554016620499,4.59183673469388,60.16,0.0,1.96,0.0,1.0,19.0,0.0,0.0,0.0,8.0,19.0,0.0,214.158994674683,0.0,12.0,3.0,2.0442,0.0,0.0,0.0,3.0,94.0,64.1614,0.0,17.0,7.0
-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%29,15.39,6.18549346016647,106.35,0.0,4.23140495867769,0.0,2.0,20.0,3.0,1.0,0.0,10.0,20.0,0.0,264.224996566772,0.0,12.0,6.0,2.5572,2.0,0.0,1.0,6.0,98.0,73.2131,0.15,19.0,9.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,6.0,3.2,26.3,0.0,5.33333333333333,0.0,0.0,5.0,2.0,0.0,0.0,4.0,5.0,0.0,80.0419979095459,0.0,0.0,2.0,0.693,0.0,0.0,0.0,2.0,20.0,21.963,0.4,6.0,3.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,10.5155555555556,4.68,52.04,0.0,2.75,0.0,2.0,15.0,1.0,0.0,0.0,9.0,15.0,0.0,172.14599609375,0.0,12.0,2.0,2.518,0.0,0.0,0.0,2.0,70.0,60.7028,0.0666666666666667,14.0,8.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,5.76,2.31952662721893,13.14,0.0,0.996539792387543,0.0,0.0,10.0,0.0,0.0,0.0,4.0,10.0,0.0,112.086997032166,0.0,10.0,0.0,2.4328,0.0,0.0,1.0,1.0,46.0,36.214,0.0,9.0,3.0
-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%29,9.2421875,3.53875236294896,55.43,0.0,1.546875,0.0,3.0,16.0,0.0,3.0,0.0,7.0,16.0,0.0,174.141996383667,0.0,15.0,1.0,2.1287,0.0,0.0,2.0,1.0,78.0,56.0101,0.0,14.0,6.0
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,6.0,1.63265306122449,51.75,0.0,5.33333333333333,0.0,0.0,5.0,1.0,0.0,0.0,3.0,5.0,0.0,104.085999488831,0.0,0.0,3.0,0.6732,2.0,0.0,0.0,3.0,24.0,21.897,0.2,6.0,2.0
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,6.125,3.11111111111111,21.76,0.0,1.8,0.0,0.0,8.0,4.0,0.0,0.0,6.0,8.0,0.0,104.063997268677,0.0,0.0,2.0,0.5878,0.0,0.0,1.0,2.0,34.0,30.756,0.5,8.0,5.0
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,8.0,5.14285714285714,46.33,0.0,5.0,0.0,1.0,7.0,4.0,0.0,0.0,6.0,7.0,0.0,104.067997932434,2.0,0.0,3.0,0.1186,0.0,0.0,0.0,3.0,28.0,31.8654,0.571428571428571,8.0,5.0
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,5.14285714285714,1.85185185185185,20.31,0.0,0.96,0.0,0.0,7.0,0.0,0.0,0.0,3.0,7.0,0.0,90.0609979629517,0.0,0.0,2.0,0.1765,0.0,0.0,1.0,2.0,32.0,24.6512,0.0,7.0,2.0
\ No newline at end of file
+SMILES,KierShape3,HBA1,HBA2,LogP,MolarRefractivity,ZagrebIndex1,PolarSurfaceArea
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,4.0,0.0,0.0,1.9249,25.19,16.0,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.0,0.0,0.0,2.3836,37.229,20.0,0.0
+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%29,1.76454293628809,3.0,4.0,1.2375,60.9574,90.0,70.35
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,3.0,2.0,2.0,2.4323,53.447,58.0,18.46
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,3.0,2.0,2.0,0.9068,24.936,22.0,20.31
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,2.28571428571429,4.0,4.0,0.2599,37.5902,44.0,71.5
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,3.5,2.0,2.0,2.4418,64.5148,74.0,52.04
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.18518518518519,1.0,2.0,1.0921,24.0955,30.0,30.21
+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%29,5.05785123966942,6.0,6.0,0.869100000000001,72.1609,96.0,80.32
+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%29,5.87755102040816,2.0,3.0,-0.1265,78.3026,86.0,71.01
+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%2C1-4H3,10.0535395597858,4.0,4.0,6.43300000000001,113.619,124.0,52.6
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.64,0.0,1.0,1.2796,18.708,20.0,13.14
+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,1.82082644628099,0.0,0.0,5.7372,87.652,120.0,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.33333333333333,1.0,1.0,1.0816,24.237,24.0,12.89
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.70414201183432,1.0,1.0,1.8856,40.3284,42.0,26.02
+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%2C1H3,6.328125,1.0,1.0,2.7778,90.2287,98.0,13.67
+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%2C1-4H3,2.44421487603306,4.0,4.0,4.6076,108.953,178.0,60.44
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,8.0,2.0,2.0,1.1823,37.3858,38.0,29.46
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,4.0,1.0,1.0,0.4241,16.784,10.0,17.07
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.66666666666667,0.0,0.0,3.1603,35.784,30.0,0.0
+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%29,6.68244575936884,6.0,6.0,2.9532,97.4773,116.0,119.16
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,4.0,3.0,3.0,-0.1635,19.9252,16.0,58.61
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.70414201183432,1.0,1.0,1.8856,40.3284,42.0,26.02
+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%2C1-5H3,7.84765625,3.0,3.0,10.4663,186.725,236.0,29.54
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,1.8595041322314,2.0,2.0,2.3678,46.56,60.0,18.46
+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%2C17H2,2.08601177003169,3.0,3.0,3.5692,79.5614,106.0,60.16
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,1.99111111111111,3.0,3.0,0.8596,41.8188,46.0,61.27
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.99111111111111,2.0,0.0,2.4264,40.001,46.0,45.82
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,2.22222222222222,4.0,4.0,1.0337,28.6335,32.0,54.57
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,3.78698224852071,3.0,4.0,1.4497,39.7501,52.0,77.61
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,1.8,0.0,0.0,2.5287,36.678,34.0,0.0
+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%2918,0.478710002519526,0.0,0.0,6.223,97.546,172.0,0.0
+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%2C1H3,4.15879017013232,5.0,3.0,3.8385,90.6437,120.0,87.28
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,3.26530612244898,3.0,3.0,2.0001,43.5046,50.0,52.82
+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,2.29072315558802,3.0,3.0,3.0257,61.716,92.0,76.26
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,2.28571428571429,6.0,6.0,-0.1574,30.2964,44.0,65.34
+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%2C3-4H2,2.65927977839335,4.0,4.0,3.4588,72.5092,96.0,62.68
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.0,0.0,0.0,2.0714,31.081,20.0,0.0
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,2.0,2.0,-0.9205,13.2471,6.0,38.05
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.5625,1.0,1.0,4.6592,53.1568,60.0,20.23
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,7.0,3.0,3.0,1.1065,41.774,38.0,32.67
+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%2C1-2H3,5.5,5.0,1.0,5.1946,81.883,112.0,94.88
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,1.9864,21.347,12.0,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,5.32544378698225,3.0,3.0,3.0988,62.97,48.0,60.63
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,4.0,3.0,3.0,-0.5536,15.3082,10.0,58.61
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,3.78698224852071,2.0,2.0,1.7497,41.912,48.0,26.3
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,3.27272727272727,4.0,4.0,2.2128,56.6374,64.0,51.38
+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%29,7.90123456790123,4.0,5.0,-1.0504,38.6783,44.0,75.96
+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,2.8125,0.0,0.0,10.2161,121.178,112.0,0.0
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,7.2,2.0,2.0,1.4122,33.344,26.0,18.46
+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%2C1H3,4.56599286563615,6.0,4.0,0.9507,71.1953,82.0,101.55
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,1.99111111111111,2.0,0.0,2.7714,40.274,46.0,45.82
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,1.8,2.0,2.0,0.9722,34.2521,34.0,38.05
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,6.4,3.0,3.0,2.57,47.184,40.0,32.67
+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%29,4.1522491349481,4.0,4.0,1.4822,51.7253,58.0,64.85
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,3.0,0.0,0.0,1.991,11.458,22.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,2.0,2.0,2.0,1.4008,34.6588,40.0,29.46
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.48828125,4.0,4.0,3.1964,62.6032,86.0,62.68
+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%2C1H3,3.70408163265306,6.0,6.0,0.2374,87.1925,134.0,97.5
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,5.33333333333333,3.0,3.0,0.5157,21.9815,20.0,53.31
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,4.0,1.0,1.0,0.69598,15.81,10.0,23.79
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,3.0,0.0,0.0,2.5938,30.988,22.0,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,4.0,2.0,2.0,-0.6598,18.1194,10.0,24.06
+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,3.02140309155767,4.0,4.0,3.5601,87.9531,134.0,66.76
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,2.28571428571429,3.0,3.0,0.8649,39.7952,44.0,58.61
+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%2C1H3,2.4,2.0,3.0,3.1085,71.211,98.0,43.37
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,1.75,1.0,1.0,3.229,45.8844,48.0,26.02
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.75,1.0,1.0,2.194,45.0654,48.0,26.02
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,2.02040816326531,2.0,0.0,5.385,60.314,70.0,45.82
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,4.0,0.0,0.0,2.5017,25.642,16.0,0.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,3.515625,4.0,4.0,-0.7802,51.6152,50.0,80.92
+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%29,2.41975308641975,2.0,2.0,3.8657,70.0818,92.0,32.59
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,4.5,1.0,1.0,2.2576,41.449,34.0,9.23
+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%29,2.56,8.0,9.0,-2.9253,50.5509,88.0,144.71
+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%2C13-14H2,2.83111111111111,4.0,4.0,1.9292,64.0324,82.0,92.5
+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%29,5.77777777777778,4.0,4.0,1.7947,62.5385,72.0,58.56
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,3.49519890260631,4.0,4.0,2.2255,66.1952,80.0,87.29
+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,2.4,2.0,2.0,6.1982,73.072,100.0,18.46
+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%2920,0.45,1.0,1.0,4.6182,88.116,164.0,17.07
+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%29,9.29156283374867,4.0,6.0,3.2238,120.285,158.0,98.72
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.48760330578512,1.0,1.0,1.5772,35.5914,36.0,26.02
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,2.25,2.0,3.0,0.9391,45.8914,58.0,66.15
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,1.48760330578512,2.0,2.0,1.0978,29.7716,36.0,40.46
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,2.21453287197232,4.0,2.0,1.2824,44.0888,52.0,97.86
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,3.78698224852071,4.0,4.0,1.0959,43.5559,48.0,68.14
+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%29,1.77514792899408,6.0,6.0,0.4705,45.8817,66.0,87.13
+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%29,4.46597462514418,5.0,6.0,1.4918,88.459,132.0,133.98
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,3.0,2.0,2.0,1.2465,25.1865,20.0,32.59
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,2.77777777777778,3.0,3.0,1.9687,47.0685,54.0,53.31
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,2.5,2.0,2.0,0.5734,40.9559,50.0,30.74
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,2.5,3.0,3.0,1.8992,49.4297,50.0,75.54
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,3.5,3.0,2.0,3.8281,61.6217,72.0,41.46
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,1.70414201183432,2.0,2.0,1.5044,40.2768,42.0,52.04
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,3.55555555555556,2.0,0.0,2.4902,37.827,34.0,45.82
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.326530612244898,2.0,2.0,-0.6225,16.8258,22.0,32.76
+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%2C1-4H3,6.03571428571429,5.0,5.0,4.19550000000001,110.8378,150.0,72.83
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,1.5625,2.0,2.0,1.4074,35.0988,60.0,52.04
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.72108843537415,4.0,0.0,2.8578,48.823,62.0,91.64
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,4.0,0.0,0.0,1.7485,25.011,16.0,0.0
+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%29,3.27662105889352,4.0,4.0,1.9686,73.646,106.0,65.18
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.979591836734694,1.0,1.0,0.7181,23.3247,26.0,28.68
+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%2C1H3,3.48444444444444,2.0,2.0,2.6283,65.2496,82.0,42.91
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.44444444444444,4.0,4.0,2.6804,42.4985,46.0,54.57
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.99111111111111,3.0,3.0,0.5437,45.1808,46.0,38.69
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,1.99111111111111,3.0,4.0,-0.1623,32.5656,46.0,70.67
+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%29,2.08,4.0,4.0,1.0897,57.788,82.0,65.18
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,2.28571428571429,0.0,0.0,3.5133,45.679,48.0,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,2.0,2.0,0.5416,16.0295,12.0,44.08
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,4.0,3.0,3.0,-1.558,19.2759,14.0,58.28
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,6.0,1.0,1.0,1.3176,30.018,22.0,17.07
+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%2C1H2,0.757396449704142,1.0,1.0,4.4814,77.575,134.0,12.53
+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,3.75,0.0,0.0,6.1879,80.632,90.0,0.0
+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%29,4.5,4.0,5.0,1.9416,70.844,90.0,85.89
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.16,1.0,1.0,0.4051,15.414,18.0,12.53
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,2.84444444444444,1.0,1.0,2.4237,46.895,48.0,9.23
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,7.2,2.0,2.0,0.4526,36.3994,26.0,24.06
+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%2C1-2H3,2.84879474068663,12.0,12.0,1.1088,137.6294,270.0,230.12
+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%29,7.02551020408163,5.0,7.0,-2.5259,68.8831,92.0,152.52
+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%2C1H3,3.85484830458061,3.0,3.0,3.7924,82.5358,106.0,46.53
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,2.56,0.0,0.0,6.6206,76.928,88.0,0.0
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,0.0,0.1326,11.2786,12.0,16.61
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,4.0,0.0,0.0,1.7588,20.667,10.0,0.0
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,4.0,1.0,1.0,0.8126,21.379,16.0,17.07
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,1.8,3.0,3.0,1.0916,28.9992,34.0,32.67
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.587695133149679,4.0,4.0,0.622,42.5706,68.0,50.93
+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%29,5.0,2.0,3.0,3.0521,81.4495,106.0,49.36
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,1.3687,16.05,6.0,0.0
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,1.2451,16.394,6.0,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,1.4012,19.468,6.0,0.0
+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%2B1,3.72889417360285,4.0,6.0,1.5889,60.1683,84.0,95.27
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,1.8,1.0,1.0,1.5772,35.5914,36.0,26.02
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,4.0,0.0,0.0,1.8525,26.035,16.0,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.5,3.0,3.0,2.6433,61.7828,74.0,61.27
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.8,1.0,1.0,1.4991,31.8295,34.0,17.07
+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%2C1-3H2,1.03198065036281,0.0,0.0,5.3777,83.9,108.0,0.0
+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%2C2-3H3,2.74934911242604,3.0,3.0,4.0633,95.423,144.0,43.37
+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%29,2.84444444444444,4.0,4.0,1.4234,44.9438,50.0,84.81
+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%2C1-6H3,14.6049382716049,4.0,4.0,8.7935,125.3805,122.0,54.57
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,7.0,2.0,2.0,1.7617,40.611,38.0,26.3
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.871111111111111,0.0,0.0,5.5064,78.604,108.0,0.0
+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%2C1H2,0.998959417273673,0.0,0.0,5.6828,81.216,114.0,0.0
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,1.33333333333333,0.0,0.0,3.3211,55.8047,72.0,15.79
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,3.2256,1.0,1.0,3.6364,62.3648,74.0,20.23
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.99111111111111,2.0,2.0,1.5858,42.1434,46.0,35.25
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,3.84,3.0,3.0,0.0803,27.993,24.0,32.67
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.64,1.0,1.0,0.7968,20.053,20.0,9.23
+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%2C1H3,3.81944444444444,4.0,4.0,3.9178,84.4714,118.0,40.62
+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%29,5.43751795461074,7.0,9.0,3.6541,103.2505,158.0,172.62
+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%29,3.32409972299169,6.0,6.0,0.0689000000000001,45.3086,60.0,99.73
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,2.77777777777778,2.0,2.0,1.9146,48.1508,54.0,29.46
+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%29,5.26446280991736,4.0,4.0,1.0488,64.9436,72.0,53.16
+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%2C1-2H3,7.42439737034332,5.0,5.0,3.7177,92.762,110.0,46.15
+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%2C1-4H3,15.7526753864447,4.0,4.0,6.06600000000001,106.998,106.0,52.6
+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%2C1-2H3,2.83111111111111,2.0,2.0,3.1348,70.1768,82.0,52.04
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,3.84,2.0,2.0,0.7355,26.83,24.0,26.3
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.8,0.0,0.0,2.9934,36.462,36.0,0.0
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,5.33333333333333,2.0,2.0,0.2498,27.0981,18.0,38.05
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,1.18518518518519,1.0,2.0,0.7719,24.6308,30.0,33.37
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,5.53086419753086,3.0,3.0,-3.1518,38.9551,36.0,65.13
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,6.0,1.0,1.0,1.4806,32.259,22.0,9.23
+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%2C1H3,2.33333333333333,5.0,6.0,3.0064,85.5888,142.0,78.13
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,2.28571428571429,2.0,0.0,2.7714,40.274,46.0,45.82
+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%29,2.49215792320173,4.0,4.0,1.6855,68.174,102.0,65.18
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1.5625,2.0,2.0,2.0042,52.7728,62.0,52.04
+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%29,3.48444444444444,6.0,6.0,2.7477,63.3815,84.0,144.71
+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%29,5.12,6.0,6.0,-1.8507,59.5068,94.0,108.2
+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%29,3.96,4.0,4.0,2.2754,57.4212,64.0,67.84
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,1.70414201183432,3.0,3.0,0.5566,36.9316,42.0,72.27
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.2409972299169,3.0,3.0,1.1209,34.2298,52.0,38.69
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.8595041322314,2.0,2.0,2.1438,46.466,60.0,18.46
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.49307479224377,4.0,2.0,1.7088,46.2284,56.0,81.07
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,1.6,1.0,1.0,2.422,48.3604,56.0,26.02
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.996539792387543,1.0,1.0,1.7579,35.135,46.0,12.53
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,1.0994,11.305,6.0,0.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,3.25,1.0,1.0,4.2956,70.2438,84.0,20.23
+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,2.29362880886427,2.0,2.0,5.2626,101.685,158.0,34.14
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,4.5,1.0,1.0,2.1951,40.3918,32.0,20.23
+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%29,2.97890751757707,4.0,5.0,1.5216,73.6922,106.0,62.77
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,4.0,4.0,4.0,-1.0575,17.6786,16.0,82.13
+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%2C5-8H2,2.83111111111111,4.0,4.0,1.2418,56.912,84.0,43.52
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,3.0,3.0,3.0,-0.6616,22.6314,20.0,46.33
+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%29,3.02958579881657,5.0,5.0,3.4424,73.1364,102.0,111.06
+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,3.98615916955017,0.0,0.0,6.4955,85.037,98.0,0.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,1.9352,20.846,12.0,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.70414201183432,1.0,1.0,2.2306,40.6014,42.0,26.02
+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%2C1-2H3,4.25,2.0,2.0,4.8286,83.6096,98.0,40.46
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,3.11111111111111,2.0,2.0,0.6924,42.3361,42.0,38.05
+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%29,1.55555555555556,2.0,3.0,1.5341,58.4254,84.0,57.46
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,4.0,4.0,0.428,14.2216,20.0,82.98
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,7.0,3.0,3.0,1.2506,41.844,36.0,32.67
+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%29,15.4623813002191,10.0,10.0,2.536,121.3542,132.0,176.74
+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,3.75,0.0,0.0,5.929,80.241,90.0,0.0
+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,3.27662105889352,1.0,1.0,5.5995,86.1928,106.0,20.23
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,4.48,7.0,5.0,-0.1611,33.5824,40.0,114.37
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,3.27272727272727,4.0,4.0,1.8219,56.9714,64.0,51.38
+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%2C1H3,1.76454293628809,1.0,2.0,3.3966,69.5304,88.0,30.95
+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%29,4.42361111111111,5.0,6.0,1.6086,50.7175,78.0,145.87
+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%29,5.3890306122449,6.0,7.0,1.8128,100.4916,146.0,119.25
+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%2C1-4H3,7.705112960761,4.0,4.0,4.4678,86.1335,98.0,63.97
+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%29,2.7412254610351,7.0,6.0,1.669,67.8367,102.0,143.4
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.8,0.0,0.0,2.3296,36.533,34.0,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,2.0,0.0,0.4161,15.086,12.0,45.82
+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%29,3.02972651605232,5.0,5.0,3.0523,59.4188,80.0,132.68
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,4.0,2.0,2.0,-0.5304,17.8641,10.0,38.05
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.70414201183432,2.0,2.0,1.5044,40.2768,42.0,52.04
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,7.43801652892562,3.0,3.0,1.9937,48.937,44.0,27.69
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,3.26530612244898,3.0,3.0,1.8997,45.1572,50.0,56.11
+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%2C1H3,4.0,4.0,4.0,3.6928,68.0244,82.0,59.97
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,4.0,1.0,1.0,1.3956,22.525,14.0,9.23
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,2.28571428571429,4.0,4.0,-0.3149,35.8906,44.0,68.01
+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%2C1-3H3,6.76,1.0,1.0,4.579,120.8397,138.0,13.67
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.22222222222222,0.0,0.0,3.7268,40.58,38.0,0.0
+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%29,3.02972651605232,5.0,4.0,2.5271,64.1821,80.0,125.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,2.83111111111111,4.0,4.0,1.6824,69.5276,82.0,104.08
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,2.1425,24.421,12.0,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,2.21453287197232,3.0,1.0,2.1266,41.816,50.0,55.05
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.70414201183432,2.0,2.0,1.2774,37.4064,40.0,35.25
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,2.5,3.0,4.0,-0.6643,39.2691,50.0,78.18
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,2.5529,26.143,20.0,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,1.33333333333333,2.0,2.0,0.0332,21.638,24.0,18.46
+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%2C1H3,6.09418282548476,5.0,5.0,3.5796,86.3921,112.0,83.83
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.83111111111111,2.0,2.0,3.8248,70.7228,82.0,52.04
+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%29,1.64571428571429,2.0,3.0,1.6035,57.6404,84.0,56.94
+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,2.4234693877551,0.0,0.0,6.2994,96.466,128.0,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,2.2986,27.495,12.0,0.0
+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,1.98347107438017,4.0,4.0,1.8732,63.0786,100.0,74.6
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,5.33333333333333,4.0,4.0,0.074,22.2416,18.0,65.18
+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%2C1-4H3,4.25,3.0,3.0,3.2348,87.4687,100.0,30.33
+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%29,4.1522491349481,3.0,3.0,2.6932,53.0088,58.0,41.82
+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%29,1.64571428571429,1.0,1.0,2.4371,60.7471,84.0,55.43
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,3.84,3.0,3.0,-0.2715,27.2484,24.0,46.33
+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%29,3.49519890260631,4.0,4.0,1.677,53.1664,80.0,124.63
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.8,1.0,1.0,1.9222,35.8644,36.0,26.02
+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%29,4.48753462603878,5.0,7.0,1.6368,73.9211,108.0,133.84
+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%29,5.37890625,5.0,5.0,3.1476,80.8015,98.0,74.05
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,3.78698224852071,3.0,3.0,1.9899,45.8025,48.0,44.62
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,5.33333333333333,0.0,0.0,2.0202,30.58,18.0,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,2.0,2.0,0.0,2.118,35.264,40.0,45.82
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.75,1.0,1.0,3.3524,43.1368,48.0,20.23
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,3.0,0.0,0.0,3.0682,30.438,22.0,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,1.0,1.0,0.7772,21.9718,20.0,20.23
+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%29,2.96296296296296,2.0,3.0,2.2551,68.6375,98.0,49.36
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.444444444444444,2.0,2.0,-0.0667,15.576,22.0,26.3
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.979591836734694,2.0,2.0,-0.7827,18.7931,26.0,68.32
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,5.58448753462604,3.0,3.0,4.2774,69.754,64.0,45.61
+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%29,5.28979591836735,4.0,5.0,1.7543,81.1542,104.0,106.47
+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%2C1-3H3,4.49632653061224,2.0,2.0,1.5062,82.8967,98.0,26.56
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.8,1.0,1.0,1.8204,33.794,34.0,12.89
+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%29,3.96,6.0,5.0,1.9203,55.1635,64.0,131.57
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,1.75,2.0,2.0,2.1578,45.2868,48.0,52.04
+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%2C17H2,5.12,3.0,3.0,3.139,76.6129,90.0,52.32
+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%2C4-5H2,1.55555555555556,2.0,0.0,3.3698,60.178,84.0,45.82
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,3.76923076923077,7.0,9.0,2.172,69.046,76.0,158.02
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.5,3.0,3.0,3.0022,65.8318,74.0,77.34
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,9.679012345679,4.0,4.0,4.5446,70.1865,68.0,54.57
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,1.6,2.0,2.0,1.5382,40.398,56.0,26.3
+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%29,3.7037037037037,3.0,4.0,-0.1391,44.4991,60.0,80.59
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.979591836734694,3.0,3.0,-0.3602,23.9281,26.0,63.19
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,1.8,4.0,4.0,-0.1122,25.3616,36.0,66.24
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.75,1.0,1.0,2.194,45.0654,48.0,26.02
+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%2C1-2H3,4.5,3.0,3.0,3.4564,79.3284,92.0,44.48
+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%2C1H3,1.98347107438017,3.0,3.0,2.3526,68.8984,100.0,60.16
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,2.66666666666667,1.0,2.0,0.1065,25.9835,30.0,40.13
+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%2C21-22H2,4.30839002267574,3.0,3.0,3.7987,93.7375,114.0,75.89
+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%2C2H3,2.11111111111111,2.0,2.0,3.6366,85.9458,130.0,37.3
+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%29,10.5024005486968,14.0,16.0,8.5472,193.9072,282.0,300.12
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,4.0,2.0,2.0,-0.1403,22.4811,14.0,38.05
+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%29,6.49750096116878,8.0,9.0,1.5463,100.5129,144.0,149.03
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.92,3.0,3.0,1.6347,47.7218,66.0,38.69
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,4.88888888888889,2.0,2.0,3.1124,57.46,60.0,18.46
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,4.0,0.0,0.0,2.1489,25.284,16.0,0.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.0,0.0,0.0,1.7762,27.588,10.0,0.0
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,6.0,2.0,2.0,0.6399,31.7151,22.0,38.05
+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%2Fh1-5H3,3.6734693877551,6.0,0.0,4.8951,81.082,108.0,137.46
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.33333333333333,0.0,0.0,1.6866,26.442,24.0,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1.5625,0.0,0.0,3.6444,57.846,60.0,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,1.70414201183432,2.0,2.0,1.1594,40.0038,42.0,52.04
+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%2C1-2H3,6.20408163265306,3.0,3.0,5.3212,92.2515,104.0,54.74
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,2.26843100189036,1.0,1.0,2.9358,56.2904,64.0,26.02
+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%29,8.28341855368882,12.0,12.0,-0.436299999999997,131.2098,192.0,191.13
+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%29,2.34319526627219,3.0,3.0,2.2471,51.0484,72.0,126.84
+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%2C1-5H3,4.08163265306122,6.0,6.0,2.73910000000001,125.142,192.0,118.22
+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%2C1-3H3,4.73338203067933,3.0,3.0,4.3374,83.611,106.0,35.53
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,4.0,0.0,0.0,1.3584,20.394,10.0,0.0
+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%2C1H3,2.390625,4.0,2.0,3.2018,73.308,110.0,79.96
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.38271604938272,0.0,0.0,2.8398,43.948,50.0,0.0
+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%2C1-4H3,1.87755102040816,6.0,6.0,-0.0698999999999971,92.821,162.0,118.22
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,7.0,2.0,2.0,1.7623,45.5764,36.0,29.26
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,4.0,3.0,3.0,-1.0517,18.0144,16.0,46.33
+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%29,3.76923076923077,4.0,4.0,2.4918,61.6778,78.0,90.38
+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%29,4.42361111111111,2.0,2.0,3.7098,68.5398,78.0,32.59
+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%29,4.42361111111111,5.0,3.0,3.1246,61.8308,74.0,87.64
+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%29,6.81656804733728,2.0,3.0,2.0432,78.7265,84.0,43.37
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,1.8,0.0,0.0,2.4254,35.999,34.0,0.0
+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%29,1.67521367521368,2.0,3.0,1.8425,63.1624,90.0,57.46
+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%29,10.9301123730545,15.0,15.0,3.79210000000001,212.296,314.0,221.35
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,3.0,1.0,2.0,-0.46,21.1875,22.0,40.13
+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%2C16-17H2,3.48444444444444,2.0,2.0,3.7486,74.5348,86.0,52.04
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,2.0,2.0,-0.5783,17.8744,12.0,29.26
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,9.14285714285714,2.0,2.0,1.6808,45.8214,34.0,24.06
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,2.47933884297521,1.0,1.0,2.9358,56.2904,64.0,26.02
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,4.0,0.0,0.0,2.0289,26.214,16.0,0.0
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,2.3801652892562,3.0,3.0,1.4817,33.6162,38.0,32.67
+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%29,9.03686087990488,4.0,4.0,4.6299,90.8726,98.0,62.05
+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%2C1-4H3,4.5,2.0,2.0,3.4094,84.344,94.0,6.48
+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%29,10.52734375,18.0,22.0,5.1616,199.1444,326.0,437.74
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,0.0,0.0,1.9777,25.713,14.0,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,5.33333333333333,0.0,0.0,2.5954,31.01,24.0,0.0
+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%29,9.58579881656805,5.0,6.0,1.5092,70.3366,98.0,113.04
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,1.8,1.0,1.0,1.5772,35.5914,36.0,26.02
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,5.33333333333333,3.0,3.0,0.6393,21.6375,20.0,53.31
+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,3.99583766909469,3.0,1.0,5.2171,71.8,90.0,55.05
+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%29,2.88,5.0,5.0,0.4458,68.9132,102.0,131.08
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,1.4215,16.573,6.0,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,5.33333333333333,1.0,1.0,1.4313,26.762,24.0,9.23
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,7.2,2.0,2.0,0.7954,32.8128,26.0,29.46
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,7.90123456790123,3.0,3.0,1.6407,46.461,40.0,32.67
+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%2C1-2H3,3.32179930795848,4.0,4.0,2.5352,73.8068,90.0,70.5
+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%29,1.546875,2.0,3.0,1.2951,52.9034,78.0,56.94
+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%2C3-4H2,2.48828125,4.0,4.0,2.8514,62.8682,86.0,62.68
+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%29,4.25,5.0,5.0,3.9848,64.4168,104.0,132.68
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,4.0,2.0,2.0,0.257,17.8328,14.0,37.3
+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%2C3H2,0.855424370683894,0.0,0.0,5.2702,78.054,120.0,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,1.45124716553288,1.0,1.0,2.422,48.3604,56.0,26.02
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,1.8,2.0,2.0,1.0978,29.7716,36.0,40.46
+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%2C9-10H2,2.2032,4.0,4.0,2.0892,68.1914,114.0,40.62
+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%29,24.1229672532858,11.0,15.0,-3.49139999999999,170.6585,226.0,301.45
+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%29,4.1522491349481,5.0,5.0,0.702799999999999,47.441,58.0,74.58
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,5.53086419753086,2.0,3.0,-1.51,42.1196,38.0,93.07
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,1.18518518518519,3.0,3.0,0.7015,24.3822,30.0,32.67
+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%2C1-6H3,3.8939967550027,9.0,9.0,1.6927,113.7868,188.0,120.89
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,1.70414201183432,4.0,4.0,0.0268999999999999,25.3196,42.0,66.24
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,2.0,2.0,0.9134,22.3867,12.0,62.65
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,7.04,4.0,4.0,2.8607,57.6225,56.0,54.57
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.8,0.0,0.0,2.249,35.82,34.0,0.0
+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%29,1.64571428571429,1.0,1.0,2.4371,60.7471,84.0,55.43
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,3.84,3.0,3.0,0.0787,27.3466,24.0,52.82
+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%29,2.57142857142857,5.0,5.0,2.1201,56.4481,76.0,138.14
+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%29,2.29072315558802,5.0,5.0,1.2522,58.317,88.0,82.25
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,1.8,4.0,4.0,0.4709,30.9488,36.0,84.81
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,4.0,3.0,3.0,0.2294,19.482,16.0,32.67
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,2.75,1.0,1.0,3.0749,56.2484,70.0,26.02
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,3.55555555555556,6.0,6.0,-0.5451,29.9423,34.0,96.98
+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%2C1H3,10.3105799175154,6.0,6.0,9.41330000000001,214.172,274.0,59.08
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.70414201183432,1.0,1.0,2.2306,40.6014,42.0,26.02
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.66666666666667,2.0,2.0,1.5911,27.4046,30.0,40.46
+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%2C1-2H3,4.23140495867769,4.0,4.0,5.6015,78.0115,92.0,54.57
+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%29,2.5344,4.0,5.0,1.6779,59.7725,70.0,105.2
+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%2C1-6H3,6.43681025275899,9.0,9.0,4.3232,159.4301,242.0,118.98
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,7.2,2.0,2.0,2.102,34.4975,28.0,44.08
+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%29,3.48444444444444,6.0,6.0,2.8374,61.8308,86.0,145.57
+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%29,3.33615504566719,4.0,4.0,4.9307,107.8758,158.0,65.18
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,2.66666666666667,5.0,5.0,0.0924,23.9135,26.0,76.75
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,2.3801652892562,2.0,2.0,0.6499,37.4691,38.0,38.05
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,1.6,1.0,2.0,1.793,42.484,56.0,30.21
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,1.0,1.0,0.0166,10.819,12.0,12.53
+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%29,1.67521367521368,1.0,1.0,2.7455,65.4841,90.0,55.43
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,1.70132325141777,3.0,1.0,1.9943,44.9157,62.0,74.5
+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%29,3.48444444444444,7.0,6.0,0.8105,52.2612,86.0,124.22
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,1.48760330578512,2.0,2.0,0.851,35.2668,36.0,52.04
+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,0.900890548692904,0.0,0.0,5.2415,76.098,108.0,0.0
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.8,2.0,2.0,0.2506,28.294,36.0,34.14
+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%29,3.75,4.0,4.0,3.3799,64.4645,90.0,116.18
+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%2C1-4H3,4.25,3.0,3.0,3.0496,84.9705,100.0,23.55
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.0,0.0,0.0,1.464,21.44,10.0,0.0
+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%29,8.33333333333333,3.0,6.0,-6.879,34.7782,54.0,124.83
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,3.78698224852071,7.0,5.0,0.229,38.1994,44.0,114.37
+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%2C1-2H3,2.11764705882353,0.0,0.0,5.763,88.434,114.0,0.0
+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%29,2.76543209876543,3.0,2.0,2.6541,58.7824,76.0,113.7
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,2.21453287197232,3.0,1.0,2.0086,44.4134,52.0,71.84
+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%29,3.85484830458061,4.0,7.0,1.5041,78.7584,110.0,95.75
+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%2C1-6H2,9.5625,4.0,4.0,5.6195,104.9895,86.0,54.57
+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%29,6.47933884297521,6.0,6.0,1.789,61.798,76.0,106.62
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,4.0,2.0,2.0,-0.3643,22.3871,14.0,38.05
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,3.5,2.0,2.0,3.7145,62.3804,74.0,35.25
+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%29,5.25,4.0,3.0,3.946,76.809,124.0,95.18
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,4.0,0.0,0.0,1.3824,19.482,10.0,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,2.0,2.0,2.0,0.7472,44.1926,36.0,40.46
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,6.0,3.0,1.0,1.3404,26.585,24.0,38.66
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,4.0,0.0,0.0,1.8013,25.534,16.0,0.0
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,4.0,1.0,1.0,0.3736,20.8798,10.0,20.23
+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%29,1.36979785969084,2.0,4.0,0.5641,68.704,112.0,80.26
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,3.59183673469388,2.0,2.0,3.1256,60.1294,66.0,24.06
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,1.546875,1.0,2.0,3.1682,58.1324,78.0,39.16
+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%29,5.68047337278106,10.0,10.0,-2.8439,58.58,78.0,163.25
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,1.77514792899408,1.0,1.0,4.9622,58.044,64.0,9.23
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,1.5625,0.0,0.0,5.607,56.502,60.0,0.0
+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%29,5.78566732412886,6.0,6.0,2.4621,84.717,110.0,100.99
+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%29,4.38781163434903,6.0,5.0,1.1273,48.6152,64.0,127.43
+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%29,2.29072315558802,2.0,3.0,2.0479,66.3554,92.0,57.46
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,5.0,2.0,2.0,0.5341,36.1544,28.0,29.26
+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%2C15H2,1.96,3.0,3.0,2.0442,64.1614,94.0,60.16
+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%29,4.23140495867769,6.0,6.0,2.5572,73.2131,98.0,106.35
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,5.33333333333333,2.0,2.0,0.693,21.963,20.0,26.3
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,2.75,2.0,2.0,2.518,60.7028,70.0,52.04
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.996539792387543,0.0,1.0,2.4328,36.214,46.0,13.14
+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%29,1.546875,1.0,1.0,2.1287,56.0101,78.0,55.43
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,5.33333333333333,3.0,3.0,0.6732,21.897,24.0,51.75
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,1.8,2.0,2.0,0.5878,30.756,34.0,21.76
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,5.0,3.0,3.0,0.1186,31.8654,28.0,46.33
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.96,2.0,2.0,0.1765,24.6512,32.0,20.31
\ No newline at end of file
diff --git a/cv/data/csv/MOU_topological.csv b/cv/data/csv/MOU_topological.csv
index 3f99c3d..1f9bfb7 100644
--- a/cv/data/csv/MOU_topological.csv
+++ b/cv/data/csv/MOU_topological.csv
@@ -1,402 +1,402 @@
-SMILES,VCH-6,ATSm2,VPC-4,SCH-7,ATSc3,VPC-5,ATSc4,VC-3,VCH-7,TopoPSA,MDEC-23,geomShape,ATSc5,MDEN-23,MDEC-13,VP-1,C2SP3,Kier2,VP-2,khs.sssN,VP-3,Kier3,VP-4,SC-3,ATSm1,ATSc1,khs.sOH,fragC,khs.dO,ATSc2
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,5.95173740386963,0.163663417100906,0.0,-0.00440725963562727,0.0,-0.000162440846906975,0.231455028057098,0.0,0.0,1.0,0.605433464050293,0.0,0.0,1.41421353816986,1.61742353439331,0.0,2.25,1.13646697998047,0.0,0.375792592763901,4.0,0.0,0.40824830532074,12.7127532958984,0.025400809943676,0.0,61.0099983215332,0.0,-0.0081307040527463
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,18.2570877075195,1.75631833076477,0.0,-0.0550944581627846,1.26254642009735,-0.00328892027027905,0.566946685314178,0.0,0.0,2.0,0.64533132314682,0.0205029882490635,0.0,0.0,4.14090394973755,1.0,3.20000004768372,3.15693640708923,0.0,3.37808275222778,3.0,0.642857134342194,0.288675129413605,100.228935241699,0.116667233407497,0.0,70.0299987792969,0.0,-0.0204532295465469
-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%29,0.107306219637394,19.6618518829346,1.09627652168274,0.715386986732483,-0.0100867655128241,1.42181015014648,0.0310797151178122,0.544305682182312,0.158119574189186,64.9000015258789,6.98857831954956,0.771183669567108,0.032345786690712,0.877205312252045,3.57098054885864,5.02280521392822,0.0,4.03292179107666,3.87142848968506,1.0,2.75342798233032,1.76454293727875,1.88050019741058,1.29174244403839,17.7999401092529,0.300049245357513,0.0,601.049987792969,0.0,-0.193178653717041
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0240562614053488,14.3283681869507,0.492496848106384,0.144337564706802,-0.0449164845049381,0.624802708625793,0.15249215066433,0.235702261328697,0.0366521999239922,18.4599990844727,7.67819404602051,0.758163273334503,-0.120921172201633,0.0,2.62798619270325,4.13282871246338,1.0,5.671875,2.68213486671448,0.0,1.82799136638641,3.0,1.1742707490921,0.537457466125488,14.5489377975464,0.309429407119751,0.0,573.02001953125,0.0,-0.176810875535011
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,7.78238534927368,0.551853060722351,0.0,0.158799096941948,0.0,-0.0644742920994759,0.327116638422012,0.0,20.3099994659424,0.0,0.77766489982605,0.0,0.0,1.0,1.88910484313965,0.0,2.22222232818604,1.4707156419754,1.0,0.689666748046875,3.0,0.0,0.666666686534882,14.8472108840942,0.237975254654884,0.0,91.0299987792969,1.0,-0.213312432169914
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0248451996594667,11.1906356811523,0.246518462896347,0.0589255653321743,0.0246929880231619,0.231603920459747,-0.0789599865674973,0.133333340287209,0.0124225998297334,71.5,3.94154000282288,0.80469673871994,0.091446541249752,0.0,0.0,2.71582722663879,0.0,4.0,1.6944066286087,0.0,1.04202055931091,2.28571438789368,0.569565117359161,0.402368932962418,11.8544330596924,0.18249736726284,1.0,199.039993286133,0.0,-0.0962546169757843
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0555555559694767,16.3323707580566,0.612238883972168,0.284517794847488,-0.00719576934352517,0.662076830863953,0.00160848628729582,0.428152352571487,0.0713587254285812,52.0400009155273,14.3116302490234,0.712593555450439,0.0099826417863369,0.0,0.0,4.92719125747681,1.0,5.36507940292358,3.65994000434875,0.0,2.36768674850464,3.5,1.50667929649353,0.98559856414795,15.7199764251709,0.0341497547924519,0.0,690.02001953125,0.0,-0.0120241148397326
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0226804614067078,7.99627590179443,0.106345199048519,0.102062076330185,-0.113162949681282,0.100116394460201,0.13036136329174,0.0680413842201233,0.00925925932824612,30.2099990844727,2.82842707633972,,-0.0509975180029869,0.0,0.0,1.91954565048218,3.0,2.34375,1.13327074050903,0.0,0.659336924552917,1.1851851940155,0.358319312334061,0.20412415266037,8.54893779754639,0.315179973840714,0.0,79.0199966430664,1.0,-0.123790875077248
-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%29,0.0489014610648155,23.3530979156494,0.646697044372559,0.223191991448402,-0.0994371995329857,0.694247782230377,0.194078221917152,0.348440557718277,0.045953344553709,,11.6394462585449,0.801604390144348,-0.223642662167549,0.0,1.12580001354218,5.84641981124878,0.0,8.44444465637207,3.88898468017578,0.0,2.55472803115845,5.05785131454468,1.53438186645508,1.00886201858521,23.4033718109131,0.535376489162445,0.0,776.059997558594,2.0,-0.235154151916504
-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%29,0.0277777779847383,24.2323989868164,0.910252571105957,0.107038088142872,-0.164350301027298,1.15270662307739,0.148728415369987,0.474745899438858,0.0320644564926624,66.5599975585938,10.9631490707397,0.818179786205292,0.00216780556365848,0.0,0.0,7.09253787994385,2.0,9.03125,4.93624353408813,1.0,3.12122869491577,5.87755107879639,2.16621041297913,1.10649311542511,36.6944198608398,0.423909604549408,1.0,1027.06005859375,1.0,-0.160487040877342
-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%2C1-4H3,0.0277777779847383,29.9925518035889,1.36898148059845,0.096225045621395,0.196051120758057,1.51242673397064,-0.035453774034977,0.635919213294983,0.0277777779847383,52.5999984741211,19.6782150268555,0.94630342721939,-0.322182655334473,0.0,3.53208184242249,10.9991140365601,8.0,15.7889270782471,7.57551145553589,0.0,5.35370397567749,10.053539276123,3.17791032791138,1.15181839466095,31.0978755950928,0.544975399971008,0.0,3600.0400390625,2.0,-0.3643958568573
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.66418409347534,0.0,0.0,0.0034948168322444,0.0,0.0,0.0,0.0,13.1400003433228,0.0,0.343233495950699,0.0,0.0,0.0,1.76595902442932,1.0,1.44000005722046,1.03125095367432,0.0,0.594819009304047,0.639999985694885,0.340206921100616,0.0,5.77446889877319,0.147537589073181,0.0,101.01000213623,0.0,-0.0772636160254478
-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,0.111542902886868,24.0,1.51496601104736,0.675262272357941,0.0,2.47072172164917,0.0,0.602670907974243,0.208587795495987,0.0,31.8787746429443,0.855304419994354,0.0,0.0,0.0,6.97008466720581,0.0,4.75,5.45373868942261,0.0,4.37090396881104,1.82082641124725,3.48949384689331,1.16105437278748,20.0,0.0,0.0,916.0,0.0,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0286887660622597,6.33237028121948,0.0,0.0,0.000813454913441092,0.0,0.00331744039431214,0.0,0.0,12.8900003433228,0.0,0.445632696151733,0.0,0.0,0.0,1.84973108768463,0.0,2.22222232818604,1.02456390857697,0.0,0.566487431526184,1.33333337306976,0.312602013349533,0.0,6.35998821258545,0.0791397169232368,0.0,91.0100021362305,0.0,-0.0437007546424866
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,9.16618537902832,0.602670907974243,0.20412415266037,0.000468422949779779,0.524786233901978,0.00116423820145428,0.394337564706802,0.0620014108717442,26.0200004577637,5.85380077362061,0.518728017807007,-0.0036170668900013,0.0,2.80396580696106,3.02670907974243,0.0,2.72222232818604,2.36004233360291,0.0,1.43473982810974,1.70414197444916,0.759900152683258,0.760079681873322,9.35998821258545,0.0171017944812775,0.0,328.010009765625,0.0,-0.00756432581692934
-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%2C1H3,0.0641500279307365,25.1144771575928,1.02442514896393,0.144337564706802,-0.101993225514889,1.22328150272369,0.203186631202698,0.497566133737564,0.0357750318944454,12.4700002670288,11.8647785186768,0.632685244083405,-0.0878813937306404,0.0,1.19055080413818,7.84575653076172,1.0,9.90397834777832,5.4960994720459,1.0,3.62700366973877,6.328125,2.43783378601074,0.810617208480835,29.8472099304199,0.291793048381805,0.0,1516.03002929688,0.0,-0.149667173624039
-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%2C1-4H3,0.692025065422058,36.6121978759766,6.72138071060181,2.28262734413147,-0.0642691105604172,11.7351980209351,0.102373585104942,2.52151727676392,1.61046206951141,60.439998626709,21.3274383544922,0.802102744579315,-0.143757075071335,0.0,8.54514408111572,11.2817268371582,5.0,6.50892877578735,10.8755655288696,0.0,9.59222602844238,2.5592212677002,8.29401969909668,3.60888528823853,39.8106307983398,0.539937973022461,0.0,3032.05004882812,3.0,-0.214192807674408
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.0,8.99627590179443,0.507548272609711,0.0,-0.118175946176052,0.431605368852615,0.0974648296833038,1.29494667053223,0.0,29.4599990844727,1.0,0.716614246368408,-0.000637492572423071,0.0,1.41421353816986,3.23659682273865,1.0,3.23966932296753,3.27239799499512,0.0,0.757548272609711,8.0,0.370601147413254,1.96890842914581,10.5489377975464,0.252092689275742,1.0,504.019989013672,0.0,-0.0883537828922272
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,5.28382921218872,0.0,0.0,-0.0941426753997803,0.0,0.0433878935873508,0.0,0.0,17.0699996948242,0.0,0.608465433120728,0.0,0.0,0.0,1.44573426246643,0.0,3.0,0.629576742649078,0.0,0.188982233405113,4.0,0.0,0.0,12.4872226715088,0.201686650514603,0.0,24.0200004577637,1.0,-0.0500885471701622
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,15.7586870193481,3.78763914108276,0.0,-0.121731474995613,0.954395353794098,0.0872979238629341,2.21354651451111,0.0,0.0,0.0,0.597106635570526,0.0,0.0,0.0,3.29882264137268,0.0,1.85185182094574,4.30751323699951,0.0,2.22692251205444,2.66666674613953,0.0,1.65470051765442,45.5637664794922,0.249357908964157,0.0,7.05000019073486,0.0,-0.0902454033493996
-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%29,0.0535190440714359,32.2849731445312,1.62367284297943,0.348461717367172,0.0763043835759163,2.15419459342957,-0.0740996673703194,0.89188665151596,0.141539007425308,114.540000915527,11.4985065460205,0.672004699707031,-0.0252956040203571,0.0,3.82938742637634,9.23006629943848,1.0,10.222222328186,7.09303569793701,0.0,4.89977693557739,6.68244552612305,3.43097805976868,1.58041763305664,40.8293952941895,0.514551281929016,2.0,1752.07995605469,0.0,-0.298069924116135
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,4.85826539993286,0.0577350258827209,0.0,0.00138602964580059,0.0,-0.00173709692899138,0.100000001490116,0.0,58.6100006103516,0.0,0.570554733276367,0.0,0.0,1.0,1.20541250705719,0.0,2.25,0.676313042640686,0.0,0.186834469437599,4.0,0.0,0.40824830532074,6.49444532394409,0.0986404120922089,1.0,80.0299987792969,0.0,-0.0489691384136677
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,9.16618537902832,0.59795218706131,0.20412415266037,0.000214335726923309,0.590509176254272,-0.00383385550230742,0.394337564706802,0.0620014108717442,26.0200004577637,5.85380077362061,0.532199442386627,0.00516740651801229,0.0,2.94168281555176,3.02670907974243,0.0,2.72222232818604,2.36004233360291,0.0,1.42530250549316,1.70414197444916,0.825623095035553,0.760079681873322,9.35998821258545,0.0173182040452957,0.0,328.010009765625,0.0,-0.00708272028714418
-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%2C1-5H3,0.399425983428955,53.398307800293,7.09309577941895,1.06582605838776,-0.0861458033323288,12.0242528915405,0.133353546261787,3.03668212890625,0.893241763114929,29.5400009155273,38.9654388427734,0.814379096031189,-0.0011835447512567,0.0,8.45406913757324,19.0037002563477,12.0,15.4799995422363,16.6085777282715,1.0,13.2548694610596,7.84765625,10.9536046981812,3.69371318817139,61.3344345092773,0.461381554603577,0.0,8924.0498046875,1.0,-0.227630451321602
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0580769516527653,14.3283681869507,0.473270982503891,0.310301214456558,0.0791313424706459,0.643812596797943,0.00869257375597954,0.235702261328697,0.0647992268204689,18.4599990844727,8.83114051818848,0.829864978790283,-0.00417374027892947,0.0,0.669432938098907,4.28429269790649,2.0,3.80622839927673,2.93761372566223,0.0,1.9756555557251,1.85950410366058,1.38513076305389,0.537457466125488,13.5489377975464,0.301699161529541,0.0,493.019989013672,0.0,-0.233780384063721
-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%2C17H2,0.0614449754357338,33.1357192993164,2.17456483840942,0.453905135393143,0.0102145653218031,3.44091868400574,-0.0514332093298435,1.01051509380341,0.17352993786335,60.1599998474121,14.0497217178345,0.885336756706238,-0.180026113986969,0.0,0.0,7.06558513641357,0.0,5.080078125,5.91639375686646,0.0,4.4208607673645,2.08601188659668,3.58255457878113,1.54314255714417,107.425109863281,0.302769124507904,0.0,442.049987792969,2.0,-0.0717527121305466
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0240562614053488,10.9965543746948,0.388455599546432,0.184195280075073,-0.0213753432035446,0.43373367190361,0.0269944109022617,0.23848395049572,0.0375987067818642,61.2700004577637,5.85380077362061,0.777408599853516,-0.0351531729102135,0.0,0.965489387512207,2.92775654792786,0.0,3.40828394889832,2.00138759613037,0.0,1.2537579536438,1.99111115932465,0.752830326557159,0.6910440325737,11.4944448471069,0.186346635222435,0.0,310.029998779297,0.0,-0.0911379382014275
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0277777779847383,11.2731170654297,0.463156819343567,0.131445854902267,-0.0134109333157539,0.491504997014999,-0.00380472932010889,0.246155083179474,0.0402003787457943,34.1399993896484,4.29827976226807,0.567712366580963,-0.00809740088880062,0.0,1.41421353816986,2.91610550880432,0.0,3.40828394889832,2.04359650611877,0.0,1.31215047836304,1.99111115932465,0.768270313739777,0.705118358135223,11.9089260101318,0.0564448907971382,0.0,199.029998779297,2.0,-0.00296586193144321
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,17.7372817993164,0.410997480154037,0.0,0.647864699363708,0.329927980899811,-0.425905048847198,0.182665541768074,0.0,54.5699996948242,0.0,0.730936050415039,0.106260575354099,0.0,0.0,2.3207380771637,0.0,3.11111116409302,1.49315094947815,0.0,1.00673413276672,2.22222232818604,0.33557802438736,0.926776707172394,16.7482891082764,0.57679146528244,0.0,200.050003051758,1.0,-0.616615951061249
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.102062076330185,20.9488468170166,0.462400943040848,0.0721687823534012,0.126803621649742,0.758583724498749,-0.0253921505063772,0.439539194107056,0.0510310381650925,74.7799987792969,3.04182171821594,0.805258572101593,-0.0150663023814559,0.0,0.0,4.63450241088867,6.0,3.59999990463257,3.59427690505981,0.0,2.2754909992218,3.78698229789734,1.80025029182434,1.76478433609009,19.8111476898193,0.22983606159687,1.0,466.049987792969,2.0,-0.199945762753487
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0680413842201233,8.0,0.331927299499512,0.0721687823534012,-0.00294717820361257,0.343013048171997,-0.000382288068067282,0.16666667163372,0.039283711463213,0.0,3.96540641784668,0.64236718416214,0.00081233453238383,0.0,0.5,3.20790815353394,3.0,3.11111116409302,2.28023886680603,0.0,1.64295637607574,1.79999995231628,1.0310971736908,0.20412415266037,8.0,0.00488553149625659,0.0,344.0,0.0,-7.03271653037518e-05
-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%2918,4.06130933761597,49.4208488464355,23.7589130401611,11.3125,-0.126361042261124,53.3493461608887,-0.694082379341125,5.75434112548828,13.5892601013184,0.0,0.0,0.588476479053497,0.196705862879753,0.0,0.0,10.3033609390259,2.0,2.33333325386047,13.6068620681763,0.0,17.2899150848389,0.478709995746613,15.9015398025513,5.0,114.553039550781,0.602841317653656,0.0,214.119995117188,0.0,0.102716021239758
-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%2C1H3,0.0726673752069473,27.2975673675537,1.13458657264709,0.435882389545441,-0.134345144033432,1.42490601539612,-0.0303812120109797,0.610982358455658,0.118647456169128,75.5999984741211,17.8824920654297,0.97254204750061,0.0746041536331177,0.577350258827209,1.49918401241302,6.96616077423096,0.0,7.92000007629395,5.13476133346558,0.0,3.50165772438049,4.15879011154175,2.35384774208069,1.59929239749908,26.4033718109131,0.255127787590027,0.0,938.059997558594,3.0,-0.0238393116742373
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0277777779847383,11.9965543746948,0.259400397539139,0.142258897423744,0.0124858040362597,0.290459334850311,-0.00854060240089893,0.249071195721626,0.0248451996594667,52.8199996948242,6.29469060897827,0.922457575798035,-0.0379810817539692,,1.14471423625946,3.21579432487488,0.0,4.13265323638916,2.17541480064392,,1.14061212539673,3.26530623435974,0.71400249004364,0.901047587394714,12.9089260101318,0.186470657587051,,290.029998779297,,-0.090660572052002
-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,0.104837149381638,21.7682266235352,0.724245607852936,0.671273171901703,-0.0547844134271145,0.964957296848297,0.150061786174774,0.335732460021973,0.120751820504665,76.2600021362305,10.1808624267578,0.73223340511322,-0.0731065422296524,0.577350258827209,0.0,4.92225551605225,0.0,4.93827152252197,3.46727204322815,0.0,2.44121479988098,2.29072308540344,1.67827200889587,1.10549890995026,20.4033718109131,0.384926021099091,0.0,404.059997558594,2.0,-0.209177553653717
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0500000007450581,12.4916486740112,0.364492356777191,0.117851130664349,0.0126407528296113,0.341961145401001,-0.000114329952339176,0.200000002980232,0.0447213612496853,65.3399963378906,0.0,0.661232769489288,-0.0702339708805084,2.0,0.0,3.03005933761597,0.0,4.0,2.07062554359436,2.0,1.46339559555054,2.28571438789368,0.848634243011475,0.40824830532074,12.9888906478882,0.130721837282181,0.0,234.059997558594,2.0,-0.0536257512867451
-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%2C3-4H2,0.184332758188248,31.5867538452148,5.94472932815552,0.615596115589142,-0.0395347066223621,5.07513189315796,-0.0138863427564502,2.80946946144104,0.278502225875854,62.6800003051758,6.99928522109985,0.933929324150085,0.00565024605020881,0.0,0.0,7.62444305419922,2.0,5.17479181289673,8.20241355895996,1.0,6.16645097732544,2.65927982330322,3.44831490516663,2.13230037689209,56.8876953125,0.508817732334137,0.0,478.079986572266,2.0,-0.194331899285316
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,10.8552122116089,0.742307484149933,0.0,-0.0746820494532585,0.420848786830902,-3.46944695195361e-18,0.327326834201813,0.0,0.0,2.0,0.602641463279724,0.0248940158635378,0.0,0.0,3.07471776008606,1.0,3.20000004768372,2.14031529426575,0.0,1.70443499088287,3.0,0.371153742074966,0.288675129413605,29.1382598876953,0.149364098906517,0.0,70.0299987792969,0.0,-0.0248940158635378
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,2.52617335319519,0.0,0.0,-0.00267730373889208,0.0,0.0,0.0,0.0,38.0499992370605,0.0,0.858423948287964,0.0,0.0,0.0,0.788675129413605,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,3.71997618675232,0.0300061777234077,0.0,58.0200004577637,0.0,-0.0123257851228118
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.015625,22.0907783508301,2.30384564399719,0.222222223877907,-0.111216224730015,2.87501883506775,-0.0553342513740063,0.764585077762604,0.0955731347203255,20.2299995422363,0.0,0.395747035741806,-4.31625630881172e-06,0.0,0.0,4.55834054946899,0.0,3.3950617313385,3.80834031105042,,3.44343066215515,1.5625,1.72171533107758,1.15470051765442,51.3382377624512,0.226349651813507,,37.060001373291,,-0.00179769203532487
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0,10.1906356811523,0.349509388208389,0.0,-0.03256731107831,0.179766267538071,0.0492390729486942,0.523718357086182,0.0,32.6699981689453,1.39247667789459,0.848367989063263,-0.00333867105655372,1.0,1.75441062450409,3.3705108165741,1.0,5.76000022888184,2.60667157173157,1.0,0.993149876594543,7.0,0.413965612649918,0.696923434734344,11.4944448471069,0.242552220821381,0.0,439.029998779297,1.0,-0.122617870569229
-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%2C1-2H3,0.020833333954215,27.7901458740234,1.13761103153229,0.124002821743488,0.0219641383737326,1.59590184688568,0.0942933037877083,0.588813781738281,0.0383675172924995,71.5199966430664,8.86262512207031,0.848777830600739,-0.0348346643149853,0.0,1.555304646492,6.91943359375,2.0,8.90909099578857,4.86213111877441,1.0,3.09367704391479,5.5,2.24543881416321,2.72697305679321,31.6839733123779,0.465274930000305,0.0,1015.09997558594,4.0,-0.204728439450264
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,8.85521221160889,0.0,0.0,0.0365601144731045,0.0,0.0,0.841697573661804,0.0,0.0,0.0,0.623540103435516,0.0,0.0,0.0,1.96396100521088,0.0,1.33333337306976,2.22692251205444,0.0,0.0,,0.0,0.577350258827209,27.1382598876953,0.146240457892418,0.0,4.03000020980835,0.0,-0.109680347144604
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,18.4596481323242,1.55616307258606,0.0,0.0329166315495968,1.85827910900116,-0.0232883598655462,0.730686962604523,0.0,60.6300010681152,2.48111128807068,0.84084701538086,-0.0205881763249636,0.0,1.81712055206299,5.6350998878479,0.0,6.50887584686279,4.38782167434692,1.0,3.27570009231567,5.32544374465942,2.03264260292053,0.810617208480835,32.3282470703125,0.125866040587425,0.0,493.040008544922,0.0,-0.0807284787297249
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,3.85826516151428,0.0,0.0,0.0266071762889624,0.0,-0.00333040975965559,0.0,0.0,58.6100006103516,0.0,0.609120011329651,0.0,0.0,0.0,0.774596691131592,0.0,3.0,0.264541238546371,0.0,0.0666666701436043,4.0,0.0,0.0,5.49444532394409,0.117822125554085,1.0,37.0299987792969,0.0,-0.082187831401825
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0320750139653683,11.9962759017944,0.243120849132538,0.0721687823534012,0.0635732114315033,0.226925730705261,-0.0248928684741259,0.201184466481209,0.0226804614067078,26.2999992370605,4.81370401382446,0.722136378288269,-0.00212037307210267,0.0,1.0,3.46116042137146,0.0,4.79289960861206,2.26585531234741,0.0,1.28492319583893,3.78698229789734,0.759200513362885,0.61237245798111,12.5489377975464,0.275741517543793,0.0,331.019989013672,1.0,-0.174935668706894
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0484365150332451,27.6194343566895,0.898287653923035,0.139419376850128,0.346750259399414,1.40006458759308,-0.089303694665432,0.378565520048141,0.0414355918765068,51.3800010681152,0.0,0.719819486141205,-0.291282176971436,0.5,0.0,6.06197643280029,1.0,5.77777767181396,4.24890756607056,1.0,2.8706750869751,3.27272725105286,2.23238754272461,0.946923434734344,37.3448333740234,0.475796908140182,0.0,659.070007324219,1.0,-0.399710416793823
-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%29,0.0,11.8548192977905,0.227266326546669,0.0,-0.0191472489386797,0.248860046267509,0.0491924658417702,0.335260391235352,0.0,73.129997253418,2.82842707633972,0.826529085636139,-0.226598292589188,1.0,0.942809045314789,3.17647862434387,2.0,5.625,2.25717997550964,1.0,0.877904295921326,7.90123462677002,0.499600201845169,1.10517168045044,14.0433835983276,0.359595775604248,2.0,374.049987792969,1.0,-0.144698187708855
-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,0.0336671955883503,72.8740768432617,9.42050743103027,0.414201349020004,-0.0509879812598228,15.6546773910522,-0.0173803828656673,2.41041254997253,0.312004715204239,0.0,3.91398096084595,0.765878617763519,-0.00905924383550882,0.0,0.0,12.1651744842529,0.0,6.24567461013794,11.0477504730225,0.0,12.5988855361938,2.8125,7.89288759231567,2.04077744483948,410.322814941406,0.157341122627258,0.0,109.089996337891,0.0,-0.0117328427731991
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,12.2318429946899,0.0,0.0,0.0628999620676041,0.0,0.162590682506561,0.0,0.0,18.4599990844727,0.0,0.705103993415833,-0.225994199514389,0.0,0.0,3.25826787948608,0.0,7.0,1.4711502790451,0.0,0.83491849899292,7.19999980926514,0.445177972316742,0.0,24.9744453430176,0.463006407022476,0.0,169.039993286133,0.0,-0.335939317941666
-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%2C1H3,0.0240562614053488,20.7682266235352,0.85537314414978,0.126679942011833,-0.167151227593422,1.1070761680603,0.116942562162876,0.360325306653976,0.0335447043180466,89.870002746582,8.0069055557251,0.830240726470947,0.0397315360605717,0.516397774219513,0.965489387512207,5.56530714035034,0.0,8.22684288024902,3.6428234577179,1.0,2.55233263969421,4.56599283218384,1.69061100482941,0.969416081905365,22.1778411865234,0.379887402057648,2.0,919.070007324219,2.0,-0.128604546189308
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.0277777779847383,13.2248544692993,0.502757966518402,0.131445854902267,-0.0326237194240093,0.537419259548187,-0.0436793453991413,0.265480935573578,0.043919637799263,34.1399993896484,4.29827976226807,0.569743454456329,0.0265223737806082,0.0,0.0,2.98305225372314,0.0,3.40828394889832,2.1157214641571,0.0,1.36876165866852,1.99111115932465,0.80453473329544,0.705118358135223,19.6216793060303,0.0910036116838455,0.0,106.040000915527,2.0,0.00467242067679763
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.0320750139653683,8.52617359161377,0.144337564706802,0.0721687823534012,-0.0030921611469239,0.138888895511627,-0.000550071068573743,0.0833333358168602,0.0160375069826841,38.0499992370605,3.04182171821594,0.788102447986603,-3.40748665621504e-05,0.0,0.0,2.44935870170593,0.0,3.11111116409302,1.51036298274994,0.0,0.940455734729767,1.79999995231628,0.534377872943878,0.20412415266037,8.7199764251709,0.0130144907161593,0.0,200.020004272461,0.0,-0.00283014448359609
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,11.2458248138428,0.182246178388596,0.0,0.0289574041962624,0.207735031843185,-0.0211941730231047,0.100000001490116,0.0,32.6699981689453,0.0,0.672103881835938,-0.00434306636452675,1.0,0.0,4.42924308776855,4.0,8.10000038146973,2.74241948127747,1.0,1.65503239631653,6.40000009536743,0.874708950519562,0.20412415266037,12.4944448471069,0.0583857148885727,0.0,674.030029296875,1.0,-0.0322742648422718
-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%29,0.0277777779847383,14.3565425872803,0.372280240058899,0.117851130664349,-0.0318643823266029,0.330740511417389,0.0246256161481142,0.301184475421906,0.0335307456552982,64.8499984741211,6.69682168960571,0.9082652926445,0.00821152422577143,0.0,0.987950623035431,3.91196870803833,0.0,5.671875,2.62585759162903,0.0,1.48331451416016,4.15224933624268,0.830141961574554,0.81649661064148,15.2689142227173,0.203630536794662,2.0,469.040008544922,0.0,-0.0840930491685867
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,7.32714033126831,0.0539949238300323,0.0,-0.1672533005476,0.0,0.111502200365067,0.0714285746216774,0.0,0.0,0.0,0.515426516532898,0.0,0.0,0.0,1.0059289932251,0.0,2.22222232818604,0.520821630954742,0.0,0.142857149243355,3.0,0.0,0.666666686534882,12.0081768035889,0.3345066010952,0.0,5.03999996185303,0.0,-0.111502200365067
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0277777779847383,9.99627590179443,0.232675105333328,0.142258897423744,0.0023791769053787,0.208409935235977,-0.00613918621093035,0.142576977610588,0.0237628296017647,29.4599990844727,5.65685415267944,0.815545678138733,-0.0500536113977432,0.0,0.63245552778244,2.65734648704529,0.0,3.23966932296753,1.69802534580231,,1.0724231004715,2.0,0.58222097158432,0.492799282073975,10.5489377975464,0.205934926867485,,217.020004272461,,-0.100861392915249
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.117107070982456,27.6350154876709,1.9916273355484,0.615596115589142,0.110318750143051,2.9832911491394,0.0260087978094816,3.46349477767944,0.171335071325302,62.6800003051758,6.87156677246094,0.865123093128204,-0.228164657950401,0.0,0.0,6.04374742507935,0.0,4.34911251068115,7.10094261169434,1.0,3.29388976097107,2.48828125,2.54415130615234,2.35380864143372,47.1749382019043,0.436678647994995,0.0,201.070007324219,2.0,-0.261816471815109
-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%2C1H3,0.225366085767746,30.1552925109863,2.33882617950439,0.594116032123566,-0.023308115079999,3.05313563346863,0.0416607372462749,1.03051054477692,0.301487296819687,96.3000030517578,17.0301761627197,0.67370331287384,0.0394603759050369,0.0,3.49456715583801,8.3823356628418,4.0,7.93499994277954,6.64001226425171,1.0,5.20849990844727,3.70408153533936,3.59655332565308,2.11449432373047,30.0068016052246,0.852550268173218,2.0,1900.06994628906,2.0,-0.433201193809509
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,6.16246128082275,0.0322748608887196,0.0,0.121631443500519,0.0322748608887196,-0.0234279092401266,0.0456435456871986,0.0,53.310001373291,0.5,0.56314617395401,-0.00818125810474157,0.0,0.333333343267441,1.67351281642914,0.0,3.20000004768372,0.738165259361267,0.0,0.281056076288223,5.33333349227905,0.136718511581421,0.40824830532074,7.90892601013184,0.251423269510269,1.0,114.029998779297,0.0,-0.215733915567398
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,3.16618514060974,0.0,0.0,-0.0208298843353987,0.0,-0.00327045749872923,0.0,0.0,23.7900009155273,0.0,0.749796628952026,0.0,0.0,0.0,0.920530200004578,0.0,3.0,0.333223581314087,0.0,0.0912870913743973,4.0,0.0,0.0,4.35998821258545,0.097551591694355,0.0,24.0100002288818,0.0,-0.0246754568070173
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,12.8069496154785,1.94381725788116,0.0,-0.104592353105545,0.0,0.0697282329201698,0.857142865657806,0.0,0.0,0.0,0.592591524124146,0.0,0.0,0.0,2.95194792747498,0.0,2.22222232818604,2.99647283554077,0.0,1.71428573131561,3.0,0.0,0.666666686534882,36.8510131835938,0.20918470621109,0.0,19.0400009155273,0.0,-0.0697282329201698
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,3.69235849380493,0.0,0.0,-0.0336694791913033,0.0,0.0168347395956516,0.0,0.0,24.0599994659424,0.0,0.49215430021286,0.0,0.0,0.0,1.25,0.0,3.0,0.5,0.0,0.25,4.0,0.0,0.0,4.71997594833374,0.0673389583826065,0.0,109.019996643066,0.0,-0.0168347395956516
-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,0.148728296160698,28.6604595184326,1.69828367233276,0.861536383628845,0.0759906694293022,2.65164566040039,-0.0209609065204859,0.717335224151611,0.193665519356728,66.7600021362305,25.5196952819824,0.678455889225006,0.00423676846548915,0.0,0.0,7.52967071533203,0.0,6.95749998092651,5.71003770828247,0.0,4.31972551345825,3.02140307426453,3.20492029190063,1.80543994903564,27.0978755950928,0.378451496362686,2.0,1129.0400390625,1.0,-0.21822714805603
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.0320750139653683,10.8582649230957,0.257363170385361,0.0589255653321743,0.0150372451171279,0.257582873106003,-0.00462723290547729,0.133333340287209,0.0160375069826841,58.6100006103516,4.74510288238525,0.824745535850525,7.84504300099798e-05,0.0,0.0,2.86609601974487,0.0,4.0,1.81873166561127,0.0,1.15427267551422,2.28571438789368,0.661759674549103,0.402368932962418,11.4944448471069,0.099979281425476,1.0,234.029998779297,0.0,-0.0604820139706135
-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%2C1H3,0.153896108269691,21.2179279327393,1.22168064117432,0.619346439838409,-0.0341699831187725,1.7175041437149,0.0136532988399267,0.564284384250641,0.218667790293694,40.5400009155273,17.9952964782715,0.865038931369781,-0.0104576088488102,0.0,1.4816472530365,5.87382888793945,1.0,5.17479181289673,4.50619506835938,1.0,3.32010507583618,2.40000009536743,2.44508051872253,1.29794895648956,19.9089260101318,0.167921483516693,1.0,783.030029296875,1.0,-0.0559106990695
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.020833333954215,16.0213966369629,0.952288031578064,0.222222223877907,-0.0266903396695852,1.34548366069794,-0.0425612591207027,0.588477849960327,0.0828964710235596,26.0200004577637,5.11154460906982,0.600180268287659,0.0172219071537256,0.0,0.0,3.64421582221985,0.0,2.93877553939819,3.03394603729248,0.0,1.88746237754822,1.75,1.37034583091736,0.952529728412628,33.4982490539551,0.103236570954323,0.0,106.040000915527,0.0,-0.012208541855216
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.020833333954215,10.1661853790283,1.01162731647491,0.222222223877907,-0.00169519090559334,0.882540822029114,0.000671955232974142,0.516346037387848,0.0745281279087067,26.0200004577637,5.65685415267944,0.509430050849915,0.0014538960531354,0.0,5.42161178588867,3.44337558746338,0.0,2.93877553939819,2.79305505752563,0.0,1.88237142562866,1.75,0.982852399349213,0.942809045314789,10.3599882125854,0.0189050417393446,0.0,439.010009765625,0.0,-0.00777870789170265
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.015625,25.0318050384521,2.38675689697266,0.206568524241447,-0.0752719342708588,3.18857359886169,-0.122439339756966,0.801852881908417,0.0955731347203255,34.1399993896484,0.0,0.488642752170563,-0.0322349928319454,0.0,0.0,4.92348861694336,0.0,4.24489784240723,4.0654501914978,0.0,3.62600493431091,2.02040815353394,2.02002215385437,1.4066948890686,54.4726943969727,0.229722589254379,0.0,14.0799999237061,2.0,0.0272514652460814
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,9.85521221160889,0.420848786830902,0.0,-0.0436616763472557,0.0,0.0267658121883869,0.371153742074966,0.0,0.0,1.0,0.601798951625824,0.0,0.0,0.0,2.07722210884094,0.0,2.25,1.62483763694763,0.0,0.742307484149933,4.0,0.0,0.40824830532074,28.1382598876953,0.0976628810167313,0.0,5.03000020980835,0.0,-0.0319355763494968
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,23.6337184906006,1.00509333610535,0.0,-0.243061184883118,1.10625565052032,0.00106764759402722,0.382951110601425,0.0,80.9199981689453,3.61440801620483,0.721703469753265,0.00247908150777221,0.0,0.0,5.6267523765564,4.0,5.61224508285522,3.71944761276245,0.0,2.78131771087646,3.515625,1.40377366542816,0.856304705142975,101.614059448242,0.443036794662476,4.0,397.059997558594,0.0,-0.026647724211216
-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%29,0.153896108269691,19.6644630432129,1.02373147010803,0.628175258636475,0.0131463687866926,1.57566940784454,0.00584734976291656,0.522997319698334,0.218667790293694,32.5900001525879,17.9952964782715,0.889400243759155,-0.018114160746336,0.0,1.4816472530365,5.69331121444702,1.0,4.93827152252197,4.33439064025879,0.0,3.06816649436951,2.419753074646,2.38791012763977,1.21787130832672,18.1344566345215,0.134301453828812,1.0,752.02001953125,0.0,-0.0770390778779984
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,12.5676584243774,0.570414543151855,0.0,-0.152585357427597,0.546750724315643,0.155173391103745,0.333333343267441,0.0,9.22999954223633,2.30940103530884,0.837581992149353,-0.00501362141221762,0.0,2.30940103530884,4.04616928100586,2.0,4.83950614929199,2.6831374168396,0.0,1.76840019226074,4.5,0.614792108535767,0.577350258827209,25.1999759674072,0.268622517585754,0.0,328.029998779297,0.0,-0.0949278473854065
-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%29,0.115754850208759,21.3220348358154,1.15856325626373,0.601661562919617,0.161953657865524,1.46273601055145,-0.234380409121513,0.55485999584198,0.145443856716156,141.300003051758,4.27112150192261,0.800910890102386,0.157591789960861,1.0,0.0,5.19533109664917,3.0,5.32544374465942,3.9709734916687,1.0,2.87000226974487,2.55999994277954,1.90305685997009,1.34810972213745,22.3122978210449,0.764472544193268,4.0,884.090026855469,0.0,-0.429035246372223
-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%2C13-14H2,0.0481125228106976,17.9965553283691,0.852615058422089,0.350732952356339,-0.0672850757837296,0.868088901042938,0.0277267191559076,0.462432771921158,0.073350615799427,92.5,15.0080585479736,0.76200532913208,0.00826995726674795,0.0,0.0,4.75063180923462,0.0,5.10416650772095,3.54718971252441,0.0,2.39420700073242,2.83111119270325,1.44647336006165,1.27614235877991,18.268913269043,0.153069943189621,2.0,601.039978027344,0.0,-0.0342711210250854
-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%29,0.0277777779847383,17.660737991333,0.433609813451767,0.117851130664349,-0.00184348598122597,0.541820108890533,-0.111889742314816,0.406117677688599,0.0252291187644005,58.560001373291,8.87303447723389,0.829270720481873,0.0677135810256004,0.0,1.77172791957855,5.3227481842041,2.0,7.34999990463257,3.55871200561523,0.0,1.92988407611847,5.77777767181396,1.28148639202118,1.10517168045044,18.6833953857422,0.387063324451447,1.0,849.039978027344,1.0,-0.155296474695206
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.0518340393900871,18.1627388000488,0.613253593444824,0.326454192399979,-0.0253850612789392,0.60065895318985,-0.0238990858197212,0.398974478244781,0.0649764463305473,87.2900009155273,12.8742036819458,0.902016699314117,-0.0223735794425011,0.0,0.0,4.83367490768433,0.0,5.55765581130981,3.46182107925415,0.0,2.17405438423157,3.49519896507263,1.28828120231628,1.16832792758942,17.8544330596924,0.167521744966507,0.0,660.039978027344,0.0,-0.058197483420372
-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,0.0520833320915699,29.1353168487549,1.91560888290405,0.536491930484772,-0.22543115913868,1.77332270145416,-0.067031167447567,0.890355944633484,0.152568072080612,18.4599990844727,12.8930206298828,,0.0605561919510365,0.0,0.0,6.39368438720703,12.0,4.83555555343628,5.25902843475342,0.0,3.85741233825684,2.40000009536743,2.19124722480774,1.60947573184967,50.3999519348145,0.523164927959442,0.0,270.059997558594,0.0,-0.147959813475609
-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%2920,3.82886695861816,44.8494644165039,20.1084079742432,10.947527885437,-0.149102911353111,44.4492645263672,-0.709297060966492,4.87904167175293,11.9094018936157,17.0699996948242,0.0,0.496642678976059,0.187556475400925,0.0,0.0,9.37359142303467,1.0,2.22222232818604,12.0342350006104,0.0,15.3058862686157,0.449999988079071,13.9175109863281,4.49102544784546,98.9020080566406,0.650667309761047,0.0,205.110000610352,1.0,0.113576859235764
-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%29,0.0561312772333622,35.6567344665527,2.91689682006836,0.194434314966202,0.0240117516368628,2.63524985313416,0.00728317257016897,2.28796982765198,0.0477074943482876,93.0599975585938,19.7639865875244,0.883366346359253,-0.0270747188478708,0.0,3.50616240501404,10.9468851089478,4.0,13.1852550506592,9.30609321594238,0.0,5.6122579574585,9.29156303405762,3.18227863311768,3.35184407234192,36.6468124389648,0.661913633346558,2.0,3497.06005859375,2.0,-0.331661283969879
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,8.16618537902832,0.429558366537094,0.16666667163372,0.00125011580530554,0.323895931243896,-0.00265463534742594,0.227670907974243,0.0438152849674225,26.0200004577637,4.29827976226807,0.513675391674042,5.97015277890023e-05,0.0,1.41421353816986,2.61602544784546,0.0,2.51999998092651,1.85658800601959,0.0,1.18846142292023,1.48760330677032,0.586787641048431,0.471404522657394,8.35998821258545,0.0158196594566107,0.0,233.009994506836,0.0,-0.00656501203775406
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.020833333954215,16.7338447570801,0.948082387447357,0.198741674423218,0.0329131819307804,1.09116661548615,-0.0566328763961792,0.531864583492279,0.0696903541684151,63.3199996948242,5.67623996734619,0.517878711223602,-0.099249705672264,0.0,0.0,3.75500011444092,0.0,3.80622839927673,2.97611165046692,0.0,1.93597447872162,2.25,1.18255412578583,1.18624353408813,29.3344326019287,0.272572845220566,1.0,157.050003051758,1.0,-0.107843726873398
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0277777779847383,8.66418361663818,0.206806227564812,0.16666667163372,-0.0598856881260872,0.16243277490139,0.0249763056635857,0.129099443554878,0.0248451996594667,40.4599990844727,4.29827976226807,0.460381209850311,-0.000886865018401295,0.0,0.0,2.27456378936768,0.0,2.51999998092651,1.48871433734894,,0.881731867790222,1.48760330677032,0.464163094758987,0.471404522657394,9.54893779754639,0.121545106172562,,140.020004272461,,-0.0249763056635857
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0240562614053488,12.6054878234863,0.43682649731636,0.175366476178169,-0.0179443098604679,0.44450169801712,-0.0474402830004692,0.281375914812088,0.0385360643267632,86.1800003051758,5.85380077362061,0.524660468101501,-0.0189049802720547,0.0,0.0,2.90413928031921,0.0,3.59999990463257,2.07536292076111,0.0,1.25118947029114,2.21453285217285,0.718813240528107,0.993793487548828,13.6289024353027,0.0961242616176605,0.0,214.050003051758,2.0,0.00465727504342794
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.0320750139653683,12.1906356811523,0.165842562913895,0.0721687823534012,-0.0065089357085526,0.166254609823227,0.0442484207451344,0.139235034584999,0.0160375069826841,68.1399993896484,3.58146524429321,0.646376430988312,-0.00935067422688007,0.0,0.0,3.13429045677185,0.0,4.79289960861206,1.96463215351105,0.0,1.09902834892273,3.78698229789734,0.652855813503265,0.61237245798111,12.8544330596924,0.143486276268959,1.0,290.040008544922,0.0,-0.0931023955345154
-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%29,0.0562950782477856,16.5753059387207,0.573776125907898,0.329943060874939,0.173949792981148,0.745739877223969,-0.107535518705845,0.268401712179184,0.0619459673762321,84.2300033569336,2.62074136734009,0.693839132785797,0.0567683950066566,2.00685381889343,1.04004192352295,3.72411274909973,0.0,4.02216053009033,2.55646896362305,1.0,1.77726233005524,1.77514791488647,1.17343592643738,0.674534440040588,15.9343976974487,0.320334553718567,0.0,328.070007324219,1.0,-0.253942877054214
-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%29,0.0763120427727699,30.7645034790039,1.37897574901581,0.550861835479736,-0.0137495622038841,1.73463225364685,-0.358891546726227,0.726524353027344,0.127887472510338,,15.4732446670532,0.812007784843445,0.40580952167511,0.534522473812103,1.97465336322784,7.28076982498169,0.0,8.34714031219482,5.50932645797729,0.0,3.80561757087708,4.46597480773926,2.55776834487915,2.07798218727112,30.7267780303955,0.746505558490753,1.0,921.090026855469,4.0,-0.285902768373489
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,5.719651222229,0.228824555873871,0.0,-0.0113967172801495,0.0707106813788414,-0.00616778479889035,0.15811388194561,0.0,32.5900001525879,1.0,0.743645429611206,-0.000403932470362633,0.0,1.41421353816986,1.98426699638367,1.0,3.20000004768372,1.18882751464844,0.0,0.682377934455872,3.0,0.0707106813788414,0.288675129413605,7.13445711135864,0.0238622296601534,1.0,166.020004272461,0.0,0.00603731954470277
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.0277777779847383,13.1624612808228,0.380551904439926,0.107038088142872,-0.00101930182427168,0.477492660284042,-0.0862112641334534,0.186996042728424,0.0252291187644005,53.310001373291,6.5518536567688,0.825389325618744,0.127139896154404,0.0,0.766309440135956,3.75086307525635,0.0,4.88888883590698,2.27777886390686,0.0,1.4420211315155,2.77777767181396,0.943641483783722,0.636082768440247,13.9089260101318,0.244370818138123,1.0,397.029998779297,0.0,-0.117517873644829
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.0456435456871986,12.4948320388794,0.566248655319214,0.131445854902267,0.122123941779137,0.67358535528183,-0.126084014773369,0.3673355281353,0.0684653222560883,,3.94154000282288,0.977522909641266,0.18632735311985,0.0,1.3731781244278,3.69664263725281,1.0,4.13265323638916,2.74740242958069,1.0,1.78940272331238,2.5,1.17254662513733,0.6910440325737,12.9089260101318,0.376165568828583,0.0,466.029998779297,1.0,-0.267198204994202
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.0215165745466948,13.1683406829834,0.626533687114716,0.107038088142872,-0.00488124089315534,0.567628145217896,0.0150541979819536,0.342325538396835,0.0259728021919727,75.5400009155273,6.4474196434021,0.757948756217957,-0.0526616796851158,0.0,0.877205312252045,3.91264510154724,1.0,4.13265323638916,2.68522787094116,0.0,1.71044015884399,2.5,0.957914292812347,0.70412415266037,17.847728729248,0.118569627404213,0.0,331.029998779297,0.0,-0.0509822368621826
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0598527938127518,17.0520210266113,0.392278760671616,0.19001992046833,-0.0181333404034376,0.454688489437103,-0.00537424627691507,0.241202265024185,0.0423489958047867,41.4599990844727,10.1704950332642,0.916371881961823,-0.0232508424669504,0.0,0.0,4.63823175430298,0.0,5.91499996185303,3.12918663024902,0.0,2.03517818450928,3.5,1.29377436637878,0.61237245798111,16.4944458007812,0.073395237326622,0.0,466.029998779297,1.0,-0.00834529846906662
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0240562614053488,11.2841081619263,0.48582935333252,0.20412415266037,-0.0129032032564282,0.461769163608551,-0.00937795545905828,0.355648905038834,0.0550550147891045,52.0400009155273,5.85380077362061,0.60877937078476,-0.00886305514723063,0.0,0.0,2.88233089447021,0.0,2.72222232818604,2.20967483520508,0.0,1.28393113613129,1.70414197444916,0.726155757904053,0.760079681873322,17.4327297210693,0.0605827607214451,0.0,184.029998779297,0.0,-0.0120040671899915
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,9.27311706542969,0.27824130654335,0.0,-0.00744068343192339,0.297906488180161,-0.0075646466575563,0.12855489552021,0.0,34.1399993896484,2.38110160827637,0.785702764987946,-0.00805394724011421,0.0,0.81649661064148,3.05344557762146,2.0,4.83950614929199,1.71437311172485,0.0,1.0364955663681,3.55555558204651,0.583597242832184,0.5,10.9089260101318,0.0521444082260132,0.0,289.029998779297,2.0,-0.00174343504477292
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,5.99627590179443,0.0527046285569668,0.0,-0.0761098116636276,0.0,0.0379717871546745,0.117851130664349,0.0,32.7599983215332,2.0,0.607325255870819,0.0,0.0,0.0,1.65710175037384,1.0,1.0,1.13791596889496,0.0,0.439337313175201,0.639999985694885,0.105409257113934,0.20412415266037,6.54893827438354,0.277053087949753,1.0,101.019996643066,0.0,-0.100388512015343
-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%2C1-4H3,0.105379417538643,33.3246421813965,2.73944330215454,0.516591250896454,0.0921952575445175,3.91983461380005,-0.183417841792107,1.41102302074432,0.245634317398071,72.8300018310547,26.1195201873779,0.742508113384247,0.0991506651043892,0.0,8.75294589996338,11.2594976425171,9.0,10.5433883666992,9.3550271987915,0.0,6.93497276306152,6.0357141494751,5.06989574432373,2.3577835559845,32.8723449707031,0.620561122894287,1.0,3677.05004882812,2.0,-0.307272553443909
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.015625,14.6595106124878,0.622966289520264,0.222222223877907,-0.160521671175957,0.608342826366425,-0.0930194854736328,0.333319813013077,0.0416649766266346,52.0400009155273,0.0,0.588118672370911,0.00797213707119226,0.0,0.0,2.83327913284302,0.0,3.3950617313385,2.08327913284302,0.0,1.33128607273102,1.5625,0.670612394809723,1.15470051765442,18.7281532287598,0.349991887807846,0.0,124.059997558594,0.0,-0.00840282440185547
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0240562614053488,15.5462341308594,0.642356038093567,0.146608799695969,-0.00726375402882695,0.643627762794495,-0.00685753207653761,0.357958495616913,0.0455728359520435,68.2799987792969,5.85380077362061,0.547506332397461,-0.0708917006850243,0.0,1.5,3.41554427146912,0.0,4.48148155212402,2.48500919342041,,1.60023438930511,2.72108840942383,0.908044517040253,1.20511829853058,16.8178520202637,0.115718580782413,,205.059997558594,,0.00488941185176373
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,4.0,0.144337564706802,0.0,-0.000239547895034775,0.0,-7.99172357801581e-06,0.20412415266037,0.0,0.0,1.0,0.597601294517517,0.0,0.0,2.38110160827637,1.55047678947449,0.0,2.25,1.05047678947449,0.0,0.348461717367172,4.0,0.0,0.40824830532074,5.0,0.00146101729478687,0.0,124.0,0.0,-0.000482969044242054
-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%29,0.0561312772333622,25.2806625366211,1.01429498195648,0.214363172650337,-0.111451342701912,1.33400309085846,0.172561839222908,0.580405831336975,0.0661011636257172,65.1800003051758,17.0809097290039,0.737652838230133,-0.0873673632740974,0.0,0.0,6.41516447067261,0.0,6.40582704544067,4.78530979156494,0.0,3.21336913108826,3.27662110328674,2.22429800033569,1.36557853221893,29.98166847229,0.37039378285408,2.0,709.049987792969,0.0,-0.186526447534561
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0721687823534012,6.66474103927612,0.20412415266037,0.0,0.0128357857465744,0.216506347060204,0.00833440199494362,0.144337564706802,0.0,25.7800006866455,1.0,0.598579823970795,0.0,0.0,1.0,2.36180734634399,0.0,1.63265311717987,1.62993609905243,0.0,1.02604758739471,0.979591846466064,0.649519026279449,0.288675129413605,6.71997594833374,0.126900359988213,0.0,226.020004272461,0.0,-0.0846203714609146
-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%2C1H3,0.10424380004406,19.3286457061768,0.864102184772491,0.117851130664349,0.0535271354019642,1.33257591724396,-0.10970252007246,0.34552201628685,0.0601851865649223,,12.4115562438965,0.698072254657745,0.15883906185627,0.0,1.27788615226746,6.18834066390991,4.0,6.80529308319092,4.46791315078735,0.0,3.36460781097412,3.48444437980652,2.48328709602356,0.68014669418335,18.9089260101318,0.349337607622147,0.0,1097.03002929688,1.0,-0.201580375432968
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,24.6407566070557,0.504617691040039,0.0,0.545852959156036,0.386088639497757,-0.253500878810883,0.553819298744202,0.0,54.5699996948242,1.0,0.729863286018372,-0.153742998838425,0.0,0.400000005960464,3.57076072692871,0.0,4.79289960861206,2.79270768165588,0.0,1.21125984191895,4.44444465637207,0.517270445823669,1.33502495288849,35.1737976074219,0.62253075838089,0.0,179.070007324219,1.0,-0.606948912143707
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.050458237528801,21.2263793945312,1.12669742107391,0.267528623342514,-0.0793997123837471,0.96075040102005,0.088327907025814,1.01856088638306,0.108646027743816,38.689998626709,2.94168281555176,0.485542684793472,0.0226432234048843,0.0,1.5,4.50303983688354,2.0,3.40828394889832,4.28472709655762,0.0,1.93882322311401,1.99111115932465,1.18412029743195,0.70412415266037,122.962066650391,0.448450475931168,1.0,351.040008544922,0.0,-0.232230767607689
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.0340206921100616,11.6604595184326,0.478354722261429,0.184195280075073,-0.268433809280396,0.445083528757095,0.139335572719574,0.292471557855606,0.0531596653163433,66.7600021362305,5.41988611221313,0.477938175201416,-0.0224897805601358,0.0,0.0,3.16990160942078,3.0,3.40828394889832,2.32415080070496,0.0,1.49394929409027,1.99111115932465,0.856784701347351,0.675528645515442,13.0978765487671,0.506349146366119,2.0,310.040008544922,1.0,-0.115065477788448
-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%29,0.0497526861727238,18.3289241790771,1.4493944644928,0.244569525122643,0.159972921013832,2.14442944526672,-0.221301794052124,0.510998368263245,0.0531877316534519,65.1800003051758,7.9133334159851,0.713532447814941,0.114645019173622,0.0,1.0,5.24822664260864,1.0,5.10416650772095,3.72977161407471,0.0,3.00131630897522,2.07999992370605,2.04045033454895,1.00236427783966,18.268913269043,0.32059434056282,2.0,721.039978027344,0.0,-0.212544590234756
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.0320750139653683,15.8552122116089,1.49315965175629,0.0510310381650925,0.0249969717115164,1.47436606884003,-0.0006580536137335,1.77655053138733,0.0160375069826841,0.0,3.04182171821594,0.616160869598389,9.9607728770934e-05,0.0,0.0,3.86152362823486,0.0,2.93877553939819,4.14501667022705,0.0,1.75576961040497,2.28571438789368,1.0050995349884,1.51036298274994,33.1382598876953,0.125463396310806,0.0,135.029998779297,0.0,-0.0871755108237267
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,3.49827718734741,0.0,0.0,-0.00407429318875074,0.0,0.0,0.111803397536278,0.0,44.0800018310547,0.0,0.87976336479187,0.0,0.0,1.0,0.973606824874878,0.0,1.33333337306976,0.585410177707672,0.0,0.0,,0.0,0.577350258827209,5.13445711135864,0.0965122357010841,1.0,52.0200004577637,0.0,-0.0441818237304688
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,4.85826539993286,0.0,0.0,-0.0575871057808399,0.0,0.0199202615767717,0.0,0.0,58.2799987792969,0.0,0.712827265262604,0.00453084148466587,0.0,0.0,1.45845627784729,0.0,4.0,0.677730917930603,0.0,0.256140977144241,4.0,0.0645497217774391,0.0,6.49444532394409,0.123426102101803,1.0,124.029998779297,0.0,-0.0285770501941442
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.33209180831909,0.0,0.0,-0.012733674608171,0.0,-0.0030517578125,0.0,0.0,17.0699996948242,0.0,0.62628835439682,-0.00335530028678477,0.0,0.0,2.14638590812683,0.0,6.0,1.04676640033722,0.0,0.493239730596542,6.0,0.220622062683105,0.0,7.77446889877319,0.139346495270729,0.0,154.009994506836,1.0,-0.0563381053507328
-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%2C1H2,1.21997487545013,35.3746070861816,9.88798713684082,3.69101715087891,-0.100369319319725,17.6573753356934,-0.0783612951636314,2.91401886940002,3.18710446357727,12.5299997329712,4.0,0.68558406829834,0.0778457894921303,0.0,0.0,8.51693153381348,4.0,2.68698358535767,9.5818338394165,0.0,10.0797109603882,0.79778391122818,8.34370040893555,2.89746475219727,66.0509872436523,0.419459044933319,0.0,619.070007324219,0.0,-0.074646882712841
-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,0.0555555559694767,26.8069496154785,1.40305531024933,0.262891709804535,-0.00234345137141645,1.83879125118256,0.0022034936118871,0.928559720516205,0.0907718539237976,0.0,17.8274536132812,0.68481707572937,0.0172907132655382,0.0,0.0,6.66052103042603,0.0,6.43787002563477,5.47146129608154,0.0,3.33669304847717,3.75,2.30640721321106,1.35512804985046,48.8510131835938,0.107385769486427,0.0,423.040008544922,0.0,-0.049003891646862
-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%29,0.0277777779847383,28.8926029205322,1.68071365356445,0.0897791907191277,0.126109391450882,2.18480658531189,-0.0455352440476418,0.762588500976562,0.0379752777516842,83.0599975585938,7.83986806869507,0.707386672496796,0.0247864834964275,0.0,0.843432664871216,7.07509803771973,2.0,7.69526624679565,5.32271289825439,1.0,3.76006984710693,4.5,2.68220210075378,1.69935870170593,28.5856170654297,0.399450480937958,1.0,1102.06005859375,3.0,-0.253402143716812
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,4.66418409347534,0.0,0.0,-0.00624010059982538,0.0,0.0,0.16666667163372,0.0,12.5299997329712,1.0,0.937525689601898,0.0,0.0,1.0,1.50997591018677,1.0,0.479999989271164,1.1439505815506,0.0,0.333333343267441,0.444444447755814,0.0,0.288675129413605,4.77446889877319,0.174877882003784,0.0,88.0100021362305,0.0,-0.0811988413333893
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.0277777779847383,11.6641836166382,0.350732952356339,0.117851130664349,0.00070808210875839,0.374536633491516,0.0108065456151962,0.185892507433891,0.0309820845723152,9.22999954223633,7.00378656387329,0.86186158657074,0.0090069193392992,0.0,1.09204828739166,3.60378956794739,1.0,4.79289960861206,2.3408739566803,0.0,1.53909397125244,2.84444451332092,0.928285896778107,0.40824830532074,11.7744693756104,0.153706252574921,0.0,419.010009765625,0.0,-0.0876566246151924
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,7.69235849380493,0.0,0.0,-0.0336322151124477,0.0,0.0206244084984064,0.0,0.0,24.0599994659424,0.0,0.760131478309631,-0.000704553385730833,0.0,0.0,2.59010004997253,0.0,7.0,1.33915197849274,0.0,0.617799282073975,7.19999980926514,0.288675129413605,0.0,8.7199764251709,0.0685958787798882,0.0,305.019989013672,0.0,-0.0197550412267447
-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%2C1-2H3,0.451509565114975,52.9851036071777,6.40156602859497,2.13546872138977,0.231018707156181,11.7946004867554,-0.233334645628929,2.38955235481262,1.11588370800018,230.119995117188,9.4207944869995,0.958273768424988,-0.736496984958649,0.0,8.06217384338379,13.2279529571533,2.0,8.86965942382812,12.1824855804443,0.0,10.8157520294189,2.84879469871521,9.58610534667969,4.60733795166016,51.293628692627,1.00753128528595,8.0,3319.1201171875,4.0,-0.159582078456879
-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%29,0.0277777779847383,22.5190029144287,0.690913677215576,0.107038088142872,-0.0541021227836609,0.537046194076538,0.100199893116951,0.453576654195786,0.0277777779847383,145.240005493164,10.774712562561,0.803825318813324,-0.0490061044692993,0.0,0.0,5.73145961761475,3.0,9.1065092086792,4.00574350357056,0.0,2.44205474853516,7.02551031112671,1.28039717674255,1.5618349313736,24.9523086547852,0.549073815345764,3.0,845.080017089844,2.0,-0.234708294272423
-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%2C1H3,0.0555555559694767,27.2318420410156,1.5047060251236,0.25,-0.0870365798473358,1.81020605564117,0.123690098524094,0.816502928733826,0.0907718539237976,46.5299987792969,15.5791988372803,0.772805690765381,0.0194542463868856,0.0,0.91774445772171,7.1542649269104,0.0,7.51300716400146,5.31753778457642,0.0,3.59878826141357,3.85484838485718,2.27206492424011,1.66637456417084,38.7489128112793,0.428665369749069,1.0,876.049987792969,1.0,-0.195726826786995
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0448895953595638,27.7586860656738,2.45212435722351,0.374108165502548,-0.0690544322133064,2.89048099517822,0.0268668755888939,0.89687442779541,0.147867605090141,0.0,12.614465713501,0.83266407251358,0.0075004892423749,0.0,0.0,6.48943424224854,0.0,5.32544374465942,5.27258253097534,0.0,4.38945341110229,2.55999994277954,2.48529291152954,1.32092034816742,55.5637664794922,0.142714470624924,0.0,257.049987792969,0.0,-0.0231912191957235
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,3.33237051963806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.9400005340576,0.0,0.410884261131287,0.0,0.0,0.0,1.20710682868958,0.0,0.222222223877907,0.75,0.0,0.0,0.0,0.0,0.0,3.35998797416687,0.0693461298942566,0.0,58.0099983215332,0.0,-0.0346730649471283
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,4.95173740386963,0.0,0.0,0.00408624671399593,0.0,-0.00410375744104385,0.0,0.0,0.0,0.0,0.764171719551086,0.0,0.0,0.0,1.5653373003006,0.0,3.0,0.711297810077667,0.0,0.377964466810226,4.0,0.0,0.0,11.7127532958984,0.0276564415544271,0.0,52.0099983215332,0.0,-0.0138107100501657
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,6.28382921218872,0.154303357005119,0.0,-0.0834010913968086,0.0,0.0343277901411057,0.377964466810226,0.0,17.0699996948242,1.0,0.791365444660187,0.0,0.0,1.0,1.80103957653046,1.0,2.25,1.50203418731689,0.0,0.290386110544205,4.0,0.0,0.40824830532074,13.4872226715088,0.191449820995331,0.0,61.0200004577637,1.0,-0.0466516055166721
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.079056940972805,9.24582481384277,0.182246178388596,0.0721687823534012,0.0296408515423536,0.207735031843185,-0.0211913622915745,0.100000001490116,0.0353553406894207,32.6699981689453,0.0,0.527080476284027,-0.00503975944593549,1.0,0.0,3.01502966880798,3.0,3.11111116409302,2.09597301483154,1.0,1.44792556762695,1.79999995231628,0.95886468887329,0.20412415266037,9.49444484710693,0.0583950057625771,0.0,268.029998779297,1.0,-0.0322024784982204
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,1.13841998577118,25.9042739868164,5.20491981506348,2.00969266891479,0.241666406393051,6.78556060791016,-0.274789959192276,2.00590062141418,3.33132171630859,50.9300003051758,0.0,0.756511092185974,0.111579388380051,0.0,0.0,6.84053421020508,0.0,1.83673465251923,7.56757068634033,3.0,7.19453144073486,0.87791496515274,5.42447853088379,1.02923774719238,23.8581314086914,0.229506134986877,0.0,515.049987792969,0.0,-0.193208903074265
-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%29,0.0555555559694767,25.2801055908203,1.57439541816711,0.23848395049572,-0.122130312025547,1.28462183475494,0.177834123373032,1.17739188671112,0.0789166688919067,46.5299987792969,15.3864774703979,0.834805071353912,-0.0661138370633125,0.0,1.82585322856903,6.9837646484375,0.0,7.51300716400146,5.7443904876709,0.0,3.49818754196167,5.0,1.88724064826965,2.16528463363647,31.0361614227295,0.40036728978157,1.0,1101.0400390625,1.0,-0.18667434155941
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.95173740386963,0.0,0.0,-0.00265132472850382,0.0,0.0,0.0,0.0,0.0,0.0,0.716221928596497,0.0,0.0,0.0,1.06290197372437,0.0,2.0,0.462910056114197,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0278811901807785,0.0,19.0100002288818,0.0,-0.0112892696633935
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,3.95173740386963,0.0,0.0,-0.00438037049025297,0.0,0.0,0.0,0.0,0.0,0.0,0.697412073612213,0.0,0.0,0.0,1.50889050960541,0.0,2.0,0.801783740520477,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0441656224429607,0.0,43.0099983215332,0.0,-0.01770244166255
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,7.65267562866211,0.0,0.0,-0.00281726010143757,0.0,0.0,0.0,0.0,0.0,0.0,0.7523393034935,0.0,0.0,0.0,2.09583687782288,0.0,2.0,1.38873016834259,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0293095912784338,0.0,43.0099983215332,0.0,-0.0118375355377793
-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%2B1,0.0887164399027824,20.4082851409912,0.805393815040588,0.334931492805481,0.0203722715377808,1.00985062122345,-0.00092504604253918,0.454462468624115,0.0786565616726875,,8.36483192443848,0.914094746112823,-0.124864645302296,1.0,0.0,5.3290376663208,2.0,6.25,3.93136715888977,1.0,2.61842560768127,3.72889423370361,1.76062476634979,1.15082406997681,20.4033718109131,0.340355277061462,2.0,817.059997558594,0.0,-0.151437699794769
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,8.16618537902832,0.28322646021843,0.16666667163372,-0.00359802762977779,0.335636228322983,0.00362551980651915,0.262891709804535,0.0438152849674225,26.0200004577637,5.11154460906982,0.663830041885376,-0.00226157368160784,0.0,1.15470051765442,2.61004233360291,0.0,2.51999998092651,1.91413795948029,0.0,1.04212951660156,1.79999995231628,0.670121014118195,0.577350258827209,8.35998821258545,0.0166525710374117,0.0,233.009994506836,0.0,-0.00609220378100872
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,7.90347480773926,0.524890661239624,0.0,-0.0465281717479229,0.0,0.0210432112216949,0.462910056114197,0.0,0.0,1.0,0.805914878845215,0.0,0.0,1.0,2.44203591346741,1.0,2.25,1.98872208595276,0.0,0.98780071735382,4.0,0.0,0.40824830532074,20.4255065917969,0.0941488593816757,0.0,80.0199966430664,0.0,-0.0215894691646099
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,16.9965553283691,0.447398453950882,0.284517794847488,-0.0125560788437724,0.456324309110641,-0.00412372127175331,0.328532844781876,0.054755475372076,61.2700004577637,12.3619976043701,0.856149554252625,-0.0540310516953468,0.0,0.0,4.62833309173584,0.0,5.36507940292358,3.24013328552246,0.0,1.99590170383453,3.5,1.20782077312469,0.98559856414795,16.4944458007812,0.147786676883698,0.0,574.030029296875,0.0,-0.058946006000042
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0320750139653683,8.33209228515625,0.150394827127457,0.0721687823534012,-0.0104927495121956,0.14158596098423,-0.00188819470349699,0.096225045621395,0.0185185186564922,17.0699996948242,3.96540641784668,0.582726895809174,-6.42385784885846e-05,0.0,0.0,2.43506097793579,0.0,3.11111116409302,1.5285347700119,,0.935655236244202,1.79999995231628,0.531606316566467,0.20412415266037,8.77446937561035,0.137378633022308,,140.009994506836,,-0.0562431924045086
-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%2C1-3H2,0.590085685253143,34.613899230957,10.8987169265747,2.1923816204071,-0.0826779454946518,20.5641345977783,-0.167060121893883,2.90192461013794,2.27311015129089,0.0,2.0800838470459,0.610240042209625,-0.0659949108958244,0.0,1.31037068367004,8.40200519561768,3.0,3.55265307426453,8.62400817871094,0.0,9.730149269104,1.03198063373566,7.54607057571411,2.72565174102783,79.7020263671875,0.390820860862732,0.0,423.079986572266,0.0,-0.0220521669834852
-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%2C2-3H3,0.368305385112762,29.3283672332764,4.65889692306519,1.03485023975372,0.0211812630295753,8.05725002288818,-0.00518210418522358,1.70344305038452,0.773914039134979,43.3699989318848,22.7578048706055,0.588166892528534,-0.00952187739312649,0.0,4.04875373840332,9.80707931518555,8.0,6.55785131454468,8.86342430114746,0.0,7.97078561782837,2.74934911727905,6.85861444473267,2.56876659393311,27.3234062194824,0.396180242300034,0.0,2536.03002929688,2.0,-0.198549151420593
-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%29,0.0144337564706802,13.666618347168,0.347735911607742,0.184195280075073,0.106770150363445,0.562226474285126,-0.0777667835354805,0.283186197280884,0.0360260978341103,84.8099975585938,4.24583578109741,0.727985620498657,0.0244564302265644,0.0,0.711378633975983,3.92686486244202,2.0,4.13265323638916,2.66748070716858,0.0,1.46000862121582,2.84444451332092,1.08458745479584,0.78147441148758,18.6221981048584,0.214425042271614,1.0,331.040008544922,0.0,-0.158298835158348
-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%2C1-6H3,0.0,38.7372817993164,1.58600425720215,0.0,0.586362659931183,1.67810106277466,-0.315349072217941,0.795037984848022,0.0,54.5699996948242,10.8426628112793,0.950499355793,0.00892642792314291,0.0,2.95388913154602,12.8788938522339,12.0,18.7438011169434,9.0019006729126,0.0,6.38438177108765,14.6049385070801,3.74768924713135,1.5391491651535,37.748291015625,0.549830913543701,0.0,5429.0498046875,1.0,-0.580230355262756
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,9.99627590179443,0.279811501502991,0.0,0.0732554718852043,0.282820582389832,-0.0329196527600288,0.467173844575882,0.0,26.2999992370605,2.70160007476807,0.709622085094452,-0.000557592196855694,0.0,2.44948983192444,3.42992234230042,1.0,5.76000022888184,2.5696587562561,0.0,0.937087059020996,7.0,0.544130742549896,0.696923434734344,11.5489377975464,0.273057341575623,0.0,439.019989013672,1.0,-0.176942571997643
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.594636619091034,31.6621608734131,13.6429405212402,2.29086518287659,-0.165572255849838,23.1522674560547,-0.179445207118988,3.93717741966248,2.39115405082703,0.0,0.0,0.829358398914337,0.184580013155937,0.0,2.7494592666626,7.48723745346069,3.0,2.77777767181396,9.32194328308105,0.0,9.7920207977295,0.87111109495163,6.67425060272217,3.64054441452026,70.9892730712891,0.346211612224579,0.0,457.070007324219,0.0,-0.0114130768924952
-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%2C1H2,0.810432255268097,35.613899230957,10.2446041107178,2.45943522453308,-0.11138341575861,17.654426574707,-0.0686454325914383,2.99182367324829,2.47151970863342,0.0,3.14734530448914,0.612322449684143,-0.0426623672246933,0.0,0.0,8.35483455657959,4.0,3.17896270751953,9.29447555541992,0.0,9.79196166992188,0.998959422111511,7.46047782897949,2.80291223526001,79.7020263671875,0.342368513345718,0.0,370.079986572266,0.0,-0.0140093760564923
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.127724334597588,15.3323707580566,0.705341815948486,0.606913268566132,-0.00349104357883334,1.06618571281433,0.00125647673849016,0.288675129413605,0.159722223877907,12.8900003433228,13.1604700088501,0.702464640140533,0.000321125175105408,0.0,0.0,4.404700756073,0.0,3.2925169467926,3.21616744995117,0.0,2.41363930702209,1.33333337306976,1.79905605316162,0.605498850345612,13.3599882125854,0.0349450334906578,0.0,420.010009765625,0.0,-0.0155909238383174
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.0561312772333622,18.2838287353516,0.725418746471405,0.256364077329636,0.00399232190102339,0.890861690044403,-0.00656332075595856,0.473445147275925,0.0777263268828392,20.2299995422363,13.483832359314,0.650692820549011,-0.0393070951104164,0.0,0.0,5.14637756347656,1.0,5.36507940292358,3.87184524536133,0.0,2.51403856277466,3.22560000419617,1.70614719390869,0.89516818523407,23.4872226715088,0.0822494700551033,1.0,519.02001953125,0.0,-0.0272793807089329
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,10.8303689956665,0.464345902204514,0.184195280075073,-0.0292728636413813,0.529958724975586,0.0512384288012981,0.308925569057465,0.0477660782635212,35.25,5.85380077362061,0.765669405460358,-0.00884069968014956,0.0,2.24957680702209,3.1390814781189,0.0,3.40828394889832,2.24540448188782,0.0,1.3852037191391,1.99111115932465,0.853774070739746,0.6910440325737,11.1344566345215,0.1712396889925,0.0,351.019989013672,0.0,-0.0904800891876221
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.0,7.19063568115234,0.113807119429111,0.0,-0.0344429612159729,0.093883216381073,0.0497656837105751,0.115470051765442,0.0,32.6699981689453,0.0,0.889885902404785,0.000241517438553274,1.0,0.0,1.97666394710541,0.0,4.16666650772095,1.05274713039398,1.0,0.450156480073929,3.83999991416931,0.209353268146515,0.288675129413605,8.49444484710693,0.243262007832527,0.0,154.029998779297,1.0,-0.122406773269176
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.66418409347534,0.0,0.0,0.00557419145479798,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.294995725154877,0.0,0.0,0.0,2.0773503780365,2.0,1.44000005722046,1.31947922706604,0.0,0.82735025882721,0.639999985694885,0.510310351848602,0.0,5.77446889877319,0.168022021651268,0.0,149.009994506836,0.0,-0.0895852074027061
-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%2C1H3,0.137000188231468,26.6889133453369,1.10123932361603,0.63146436214447,-0.0413804799318314,1.6854362487793,-0.0513858273625374,0.456542521715164,0.149133294820786,40.6199989318848,18.2539119720459,0.703860342502594,0.0550832636654377,0.0,0.913967549800873,8.01674842834473,3.0,8.39273357391357,5.66599464416504,2.0,4.06157636642456,3.81944441795349,2.87698173522949,1.07653844356537,25.268913269043,0.333959251642227,0.0,1519.0400390625,2.0,-0.116292379796505
-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%29,0.0661547183990479,50.7024192810059,2.41072583198547,0.469878643751144,-0.0077856439165771,2.79015517234802,-0.146365493535995,1.50568604469299,0.158829405903816,166.960006713867,18.0072765350342,0.766165435314178,0.0883002504706383,0.0,3.74841165542603,9.76341724395752,0.0,8.859375,8.00751972198486,0.0,5.21145153045654,5.43751811981201,3.4562087059021,4.316565990448,47.3967666625977,0.606836438179016,2.0,1397.10998535156,5.0,-0.224177345633507
-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%29,0.0558150969445705,15.3815498352051,0.543313920497894,0.243120849132538,-0.0160318668931723,0.594139099121094,-0.118189662694931,0.425910323858261,0.0539997443556786,17.0699996948242,1.31037068367004,0.967833578586578,0.0720535889267921,1.59054148197174,1.21644043922424,3.95189094543457,1.0,5.02422142028809,2.96202850341797,1.0,1.61036562919617,3.32409977912903,1.02552545070648,1.04433107376099,15.9343976974487,0.41605669260025,0.0,573.070007324219,1.0,-0.17573007941246
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.0277777779847383,12.9962759017944,0.495079547166824,0.107038088142872,-0.00251537631265819,0.491834759712219,0.0191010106354952,0.238802030682564,0.027377737686038,29.4599990844727,8.42163562774658,0.765122532844543,0.00477552087977529,0.0,1.66881787776947,3.7221953868866,1.0,4.88888883590698,2.45369935035706,0.0,1.68058359622955,2.77777767181396,0.937170565128326,0.606493055820465,13.5489377975464,0.235021412372589,1.0,444.019989013672,0.0,-0.123096518218517
-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%29,0.0277777779847383,17.3568210601807,0.599646627902985,0.107038088142872,0.00243305042386055,0.650233328342438,0.006625821813941,0.540890634059906,0.0335307456552982,53.1599998474121,8.42557334899902,0.871346116065979,-0.000146942562423646,0.0,3.01495409011841,5.42597389221191,1.0,7.34999990463257,3.92863917350769,0.0,2.10518312454224,5.26446294784546,1.30994391441345,1.01474142074585,17.8544330596924,0.240192621946335,0.0,985.039978027344,1.0,-0.121795050799847
-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%2C1-2H3,0.0548540242016315,28.3209190368652,0.736499011516571,0.312285453081131,-0.0902837142348289,1.02304577827454,0.398305952548981,0.321975260972977,0.0733043998479843,46.1500015258789,11.9529457092285,0.88464367389679,-0.283496201038361,0.0,1.04504311084747,8.99367046356201,4.0,12.3688888549805,5.85506391525269,0.0,3.85796165466309,7.42439746856689,2.53094530105591,0.666666686534882,27.8723449707031,0.837394177913666,0.0,2473.05004882812,0.0,-0.519023835659027
-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%2C1-4H3,0.0,26.9925518035889,1.03025674819946,0.0,0.124197535216808,1.02661406993866,-0.0349373295903206,0.526099443435669,0.0,52.5999984741211,12.4563493728638,0.95353788137436,0.0354279801249504,0.0,2.24943399429321,10.8788709640503,12.0,18.3673477172852,7.40613651275635,0.0,5.05840015411377,15.7526750564575,2.90082335472107,0.98559856414795,29.0978755950928,0.536209285259247,0.0,3839.0400390625,2.0,-0.334569275379181
-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%2C1-2H3,0.0481125228106976,17.3323707580566,1.2087961435318,0.350732952356339,0.00250134104862809,1.19862878322601,-0.00530712259933352,0.622008442878723,0.0999465584754944,52.0400009155273,15.0080585479736,0.761363327503204,4.7607423766749e-05,0.0,3.78969693183899,5.30341815948486,0.0,5.10416650772095,4.14273452758789,0.0,2.87293410301208,2.83111119270325,1.71052324771881,1.27614235877991,16.7199764251709,0.0316393189132214,0.0,849.02001953125,0.0,-0.0131299579516053
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,6.99627590179443,0.0680413842201233,0.0,0.0750105679035187,0.0580769516527653,-0.0217447988688946,0.0481125228106976,0.0,26.2999992370605,1.41421353816986,0.741032481193542,-0.00594064220786095,0.0,0.81649661064148,2.10095357894897,0.0,4.16666650772095,0.956172466278076,0.0,0.453263133764267,3.83999991416931,0.201184466481209,0.288675129413605,8.54893779754639,0.272876739501953,0.0,154.020004272461,1.0,-0.183973640203476
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0277777779847383,11.9034748077393,0.436435788869858,0.16666667163372,-0.00233003846369684,0.344206035137177,-0.00136178592219949,0.377964466810226,0.0629940778017044,0.0,5.65685415267944,0.551628649234772,-0.0231314580887556,0.0,0.0,2.95526051521301,0.0,2.51999998092651,2.30930733680725,0.0,1.30749583244324,1.79999995231628,0.681525647640228,0.577350258827209,23.4255065917969,0.0509229935705662,0.0,88.0199966430664,0.0,-0.0152897946536541
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,5.52617311477661,0.0,0.0,-0.00440853089094162,0.0,-0.000586941547226161,0.0,0.0,38.0499992370605,0.0,0.580608785152435,-3.67218563042115e-05,0.0,0.0,2.34933519363403,2.0,5.0,1.30767750740051,0.0,0.674667656421661,5.33333349227905,0.278838753700256,0.0,6.71997594833374,0.0258236769586802,0.0,259.019989013672,0.0,-0.00787865929305553
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0277777779847383,7.99627590179443,0.133492842316628,0.102062076330185,-0.0934500396251678,0.126366481184959,0.107042357325554,0.0833333358168602,0.0124225998297334,33.3699989318848,2.82842707633972,,-0.0386559516191483,0.0,0.0,2.06494927406311,3.0,2.34375,1.23747742176056,0.0,0.735937893390656,1.1851851940155,0.402544885873795,0.20412415266037,8.54893779754639,0.262317299842834,1.0,127.019996643066,0.0,-0.106095008552074
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.0,10.4948320388794,0.335410207509995,0.0,-0.195289552211761,0.387170821428299,0.304942548274994,0.15811388194561,0.0,63.9300003051758,0.0,0.625290632247925,-0.023338770493865,0.0,0.0,3.39736652374268,0.0,7.11111116409302,2.01246118545532,1.0,1.24868333339691,5.53086423873901,0.759674251079559,0.20412415266037,12.6833953857422,0.370013624429703,3.0,486.040008544922,0.0,-0.152977347373962
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,10.5676584243774,0.0,0.0,-0.139849036931992,0.0,0.164972424507141,0.0,0.0,9.22999954223633,0.0,0.962224185466766,-0.0253576152026653,0.0,0.0,3.18091773986816,0.0,6.0,1.74626588821411,0.0,0.751585185527802,6.0,0.429388910531998,0.0,23.1999759674072,0.281933844089508,0.0,154.029998779297,0.0,-0.113645315170288
-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%2C1H3,0.166238144040108,31.3209190368652,1.65968954563141,1.01781952381134,0.0975417047739029,2.53753423690796,-0.480904787778854,0.692337870597839,0.245645403862,74.2200012207031,18.3096237182617,0.977939188480377,0.585340082645416,0.0,2.4911732673645,7.4696249961853,0.0,6.02055168151855,5.75286388397217,0.0,4.50429058074951,2.33333325386047,3.43170738220215,1.70031785964966,28.6468143463135,0.74701189994812,1.0,1048.06005859375,1.0,-0.328907459974289
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0277777779847383,13.2248544692993,0.408175408840179,0.131445854902267,-0.0110231041908264,0.335099399089813,-0.00359321758151054,0.300785630941391,0.043919637799263,34.1399993896484,5.65685415267944,0.681429803371429,-0.0235103368759155,0.0,0.0,2.97706913948059,0.0,3.40828394889832,2.16996240615845,0.0,1.28942108154297,2.28571438789368,0.688795149326324,0.788675129413605,19.6216793060303,0.082793116569519,0.0,106.040000915527,2.0,-0.00583294266834855
-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%29,0.111510708928108,22.3289241790771,1.21802508831024,0.541706025600433,0.134829267859459,1.87801253795624,-0.0747206136584282,0.4915931224823,0.0945532098412514,65.1800003051758,12.3981561660767,0.671094357967377,0.0228452831506729,0.0,0.0,5.91300821304321,0.0,5.78000020980835,4.28967475891113,0.0,3.18034100532532,2.49215793609619,2.31329822540283,1.23125290870667,21.268913269043,0.301696985960007,2.0,747.039978027344,0.0,-0.235018447041512
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0481125228106976,13.3323707580566,0.681285560131073,0.310875236988068,-0.00288031622767448,0.897791862487793,0.00240391958504915,0.311004221439362,0.0796118155121803,52.0400009155273,11.106315612793,0.71962559223175,-0.012502770870924,0.0,0.0,3.81538414955139,0.0,3.3950617313385,2.78960061073303,0.0,1.98952960968018,1.5625,1.35858237743378,0.743570029735565,12.7199764251709,0.030766174197197,0.0,397.019989013672,0.0,-0.00985705945640802
-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%29,0.111281804740429,24.6336917877197,0.644113481044769,0.474854648113251,-0.0687616541981697,0.842595636844635,0.266496360301971,0.35037836432457,0.113859154284,144.710006713867,6.06319618225098,,-0.261955767869949,0.458566069602966,0.0,5.20305967330933,4.0,6.25,3.64736795425415,0.0,2.49326467514038,3.48444437980652,1.73439431190491,1.03745746612549,27.6655807495117,0.490651518106461,1.0,304.089996337891,2.0,-0.26998382806778
-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%29,0.0500000007450581,22.9902210235596,0.796075522899628,0.368390560150146,-0.143017560243607,1.12242066860199,0.321773022413254,0.586748540401459,0.0781284347176552,,7.64750289916992,0.751900434494019,0.0094056436792016,0.872871577739716,0.0,6.06146907806396,1.0,7.13580226898193,4.61840295791626,2.0,2.9039888381958,5.11999988555908,2.15783953666687,1.56294882297516,23.5378284454346,0.753251075744629,2.0,954.080017089844,2.0,-0.441086739301682
-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%29,0.0240562614053488,15.4948320388794,0.435097366571426,0.164266422390938,-0.0213297419250011,0.557734251022339,0.0125794867053628,0.316794484853745,0.0344681032001972,67.8399963378906,7.18844223022461,0.781320512294769,-0.0158577356487513,0.0,2.05947661399841,4.39743566513062,0.0,5.77777767181396,2.81415867805481,0.0,1.58411419391632,3.96000003814697,1.07918167114258,1.01474142074585,16.268913269043,0.29498416185379,1.0,602.039978027344,0.0,-0.144952550530434
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0240562614053488,9.66446208953857,0.342518478631973,0.20412415266037,-0.0267242919653654,0.306271016597748,-0.000209629492019303,0.244108095765114,0.0385360643267632,72.2699966430664,5.85380077362061,0.669731736183167,-0.0197017807513475,0.0,0.0,2.53899097442627,0.0,2.72222232818604,1.81825315952301,0.0,1.05158722400665,1.70414197444916,0.572996973991394,0.760079681873322,10.4944448471069,0.09298737347126,1.0,217.029998779297,0.0,-0.0189520716667175
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0580769516527653,12.6604595184326,0.343271672725677,0.330230087041855,0.0846905708312988,0.418364018201828,-0.0559304244816303,0.192386731505394,0.058547168970108,38.689998626709,6.89817905426025,0.73182600736618,0.0349875167012215,0.0,0.0,2.94723916053772,0.0,2.55999994277954,2.03756427764893,0.0,1.35615253448486,1.24099719524384,0.885225236415863,0.622008442878723,12.3234071731567,0.358482718467712,1.0,199.029998779297,0.0,-0.242228090763092
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0580769516527653,14.3283681869507,0.457979053258896,0.310301214456558,0.0804841443896294,0.592117011547089,0.0111519182100892,0.235702261328697,0.0647992268204689,18.4599990844727,8.83114051818848,0.78868567943573,-0.0127060227096081,0.0,0.669432938098907,3.8936824798584,1.0,3.80622839927673,2.68041300773621,0.0,1.81702029705048,1.85950410366058,1.23458707332611,0.537457466125488,13.5489377975464,0.304060280323029,0.0,397.019989013672,0.0,-0.235097572207451
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0240562614053488,14.1034860610962,0.468979686498642,0.155437618494034,-0.0231492687016726,0.492851674556732,0.0242553763091564,0.254062294960022,0.0344681032001972,69.3899993896484,5.85380077362061,0.729540884494781,-0.0857987850904465,0.0,0.965489387512207,3.22783660888672,0.0,4.296875,2.18336296081543,0.0,1.42410337924957,2.49307489395142,0.835311770439148,0.902368903160095,15.0433835983276,0.229153513908386,0.0,268.049987792969,2.0,-0.0825120359659195
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0518340393900871,12.1661853790283,0.482122391462326,0.282117545604706,-0.00247596204280853,0.609116733074188,-0.000175877154106274,0.262891709804535,0.0737416818737984,26.0200004577637,10.6178750991821,0.825667262077332,-9.36767992243404e-06,0.0,0.0,3.60405921936035,0.0,3.1640625,2.60658812522888,0.0,1.773521900177,1.60000002384186,1.20779895782471,0.622008442878723,11.3599882125854,0.0153828430920839,0.0,331.010009765625,0.0,-0.00503009604290128
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.087630569934845,10.6641836166382,0.314661234617233,0.294627815485001,-0.00176034099422395,0.331264495849609,0.000579445681069046,0.179558381438255,0.0826685503125191,12.5299997329712,6.08555364608765,0.870695114135742,7.68957906984724e-05,0.0,0.0,3.13198447227478,1.0,2.31952667236328,2.23265886306763,0.0,1.3380241394043,1.27999997138977,0.860139191150665,0.333333343267441,9.77446937561035,0.17878982424736,0.0,252.009994506836,0.0,-0.0882934257388115
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.58178520202637,0.0,0.0,-0.00705485558137298,0.0,0.0,0.0,0.0,0.0,0.0,0.554946601390839,0.0,0.0,0.0,0.626466155052185,0.0,2.0,0.154303357005119,0.0,0.0,0.0,0.0,0.0,4.50204420089722,0.0702685862779617,0.0,19.0100002288818,0.0,-0.0280794370919466
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.020833333954215,16.3320922851562,2.54504346847534,0.16666667163372,0.00218277052044868,3.04190325737,-0.00586500903591514,2.86690592765808,0.050983615219593,20.2299995422363,5.11154460906982,0.968703031539917,0.00385320861823857,0.0,9.26410293579102,5.8783073425293,0.0,4.34911251068115,6.70864915847778,0.0,2.8702826499939,3.25,1.92223536968231,3.44887828826904,16.7744693756104,0.0542099289596081,1.0,1360.01000976562,0.0,-0.022729180753231
-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,0.141901090741158,31.6641845703125,2.29503870010376,0.775404095649719,-0.0845136046409607,3.74004077911377,0.00877221021801233,0.864859580993652,0.263590276241302,34.1399993896484,39.3146438598633,0.812507212162018,0.0161082707345486,0.0,0.0,8.87833309173584,0.0,6.25,7.15392780303955,0.0,5.9295802116394,2.29362869262695,4.77788686752319,1.69578456878662,27.5489387512207,0.261925518512726,0.0,1375.02001953125,2.0,-0.0587289072573185
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,8.33209228515625,0.439748793840408,0.0,-0.00637883879244328,0.402236461639404,-0.00116552773397416,0.20412415266037,0.0,20.2299995422363,3.49413561820984,0.746533513069153,-4.08006890211254e-05,0.0,0.70710676908493,3.95518612861633,4.0,6.125,2.59907650947571,0.0,1.8014749288559,4.5,0.917309939861298,0.20412415266037,9.77446937561035,0.0831926763057709,1.0,604.010009765625,0.0,-0.0340108722448349
-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%29,0.146298781037331,23.8553771972656,1.41859936714172,0.464726060628891,-0.237602576613426,2.19773721694946,0.313766151666641,0.637149393558502,0.186105743050575,62.7700004577637,12.2722549438477,0.729826927185059,-0.166544139385223,1.44224953651428,3.48638963699341,7.08599138259888,3.0,6.40582704544067,5.25204038619995,1.0,3.92032742500305,2.97890758514404,2.98904967308044,1.24098742008209,22.2144203186035,0.372330754995346,1.0,1384.05004882812,0.0,-0.134614482522011
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.115264415740967,67.0589599609375,3.01424336433411,0.670654773712158,-0.0866265818476677,4.0197319984436,-0.072742260992527,1.59280776977539,0.203464180231094,235.630004882812,33.4767951965332,0.871972858905792,0.0328629799187183,0.0,0.0,13.5235013961792,0.0,13.7786178588867,10.4279823303223,0.0,7.30266427993774,7.37240076065063,5.10788440704346,4.69973373413086,62.6656799316406,0.765377283096313,5.0,2634.14990234375,4.0,-0.25816535949707
-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%2C5-8H2,0.0758903026580811,20.6567363739014,0.33905890583992,0.353553384542465,-0.177387833595276,0.359042286872864,0.11322183907032,0.371785014867783,0.0782360136508942,43.5200004577637,10.8086843490601,0.988411009311676,0.119487747550011,0.0,0.0,5.48871374130249,2.0,5.10416650772095,4.00755071640015,0.0,2.14869022369385,3.76923084259033,1.22457730770111,0.81649661064148,19.0978755950928,0.666455984115601,0.0,784.039978027344,0.0,-0.286281794309616
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,6.02445030212402,0.148442402482033,0.0,0.0494062379002571,0.0430331490933895,-0.0129287652671337,0.105409257113934,0.0,46.3300018310547,0.0,0.491822421550751,-0.00569543149322271,0.0,0.0,1.77543461322784,0.0,3.20000004768372,0.935856580734253,1.0,0.500542044639587,3.0,0.0745356008410454,0.288675129413605,7.49444532394409,0.191675037145615,0.0,139.029998779297,1.0,-0.126619562506676
-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%29,0.0486111119389534,37.3484191894531,2.22471976280212,0.230348020792007,-0.0148145323619246,2.94812321662903,-0.00402208371087909,1.17948949337006,0.0879636183381081,111.059997558594,12.1917543411255,0.865915715694427,0.0249638855457306,0.0,0.918299555778503,7.34200096130371,0.0,5.41311120986938,6.17821025848389,0.0,4.41410636901855,3.02958583831787,2.95358514785767,2.9243700504303,34.7133712768555,0.327840328216553,0.0,747.070007324219,4.0,-0.119722232222557
-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,0.0555555559694767,29.7586860656738,2.37673115730286,0.262891709804535,-0.0154476864263415,3.64608716964722,0.012772997841239,2.48497605323792,0.095069095492363,0.0,15.6241292953491,0.674894511699677,0.0449863858520985,0.0,0.0,7.34349346160889,0.0,6.18549346923828,7.31953859329224,0.0,3.8926100730896,3.98615908622742,2.88878059387207,2.37293410301208,57.5637664794922,0.181655734777451,0.0,499.049987792969,0.0,-0.0869998782873154
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,6.90347480773926,0.0,0.0,0.00320262531749904,0.0,0.0,0.454568654298782,0.0,0.0,0.0,0.725713610649109,0.0,0.0,1.0,1.48744678497314,0.0,1.33333337306976,1.44464087486267,0.0,0.0,,0.0,0.577350258827209,19.4255065917969,0.0571735762059689,0.0,13.0200004577637,0.0,-0.0317894145846367
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0240562614053488,11.1179227828979,0.626712560653687,0.20412415266037,-0.000765896809753031,0.5552698969841,-0.0187067035585642,0.416653126478195,0.0652223899960518,26.0200004577637,5.85380077362061,0.629954278469086,0.0152538828551769,0.0,1.5,3.09365582466125,0.0,2.72222232818604,2.43734574317932,0.0,1.47638130187988,1.70414197444916,0.791878700256348,0.760079681873322,17.0727424621582,0.0420913361012936,0.0,217.020004272461,0.0,-0.0126595860347152
-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%2C1-2H3,0.0555555559694767,21.6641845703125,1.16005635261536,0.262891709804535,-0.0208534728735685,1.74711382389069,-0.00503200432285666,0.492514550685883,0.0526229776442051,40.4599990844727,21.1690063476562,0.878959596157074,-0.00484115490689874,0.0,3.15561699867249,6.96126842498779,2.0,7.85204076766968,4.75796175003052,0.0,3.50291633605957,4.25,2.50871586799622,1.18284916877747,21.5489387512207,0.112795472145081,2.0,1301.02001953125,0.0,-0.0354328788816929
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.0320750139653683,10.5261735916138,0.219416096806526,0.0721687823534012,-0.010377530939877,0.255742847919464,0.000362507096724585,0.117851130664349,0.0226804614067078,38.0499992370605,4.44554471969604,0.73253071308136,0.0012943281326443,0.0,0.0,3.40646553039551,1.0,4.76033067703247,2.18972277641296,0.0,1.40083742141724,3.11111116409302,0.86118358373642,0.20412415266037,10.7199764251709,0.0290365051478148,0.0,394.019989013672,0.0,-0.00605560187250376
-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%29,0.114389039576054,18.3294811248779,1.03717517852783,0.666987478733063,0.0952870771288872,1.38907468318939,-0.0541943870484829,0.431473314762115,0.155846387147903,52.0099983215332,9.65257549285889,0.793193876743317,0.0285146664828062,0.63245552778244,1.67081260681152,4.74225807189941,0.0,3.78559994697571,3.56240057945251,1.0,2.7032482624054,1.55555558204651,1.87449431419373,1.00306725502014,16.4399528503418,0.212104231119156,0.0,519.039978027344,0.0,-0.165794491767883
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,14.2255973815918,0.0,0.0,0.0727775692939758,0.0,0.0,0.270859599113464,0.0,82.9800033569336,0.0,,0.0,0.0,0.0,1.48355901241302,0.0,1.0,0.951187908649445,0.0,0.0,,0.0,2.0,14.2256288528442,0.269426554441452,2.0,16.0499992370605,2.0,-0.207490846514702
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.0,10.1906356811523,0.113807119429111,0.0,-0.0325556173920631,0.0743570029735565,0.0491257235407829,0.115470051765442,0.0,32.6699981689453,0.0,0.738127768039703,-0.00329730147495866,1.0,0.0,3.51466870307922,3.0,7.11111116409302,2.11935091018677,1.0,1.10311305522919,7.0,0.509152948856354,0.288675129413605,11.4944448471069,0.242558270692825,0.0,439.029998779297,1.0,-0.122599929571152
-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%29,0.0,31.9902210235596,1.31039571762085,0.0,-0.092738039791584,1.58059680461884,0.364743918180466,1.39211881160736,0.0,176.740005493164,12.0357456207275,0.829597771167755,-0.344404190778732,0.0,8.94262599945068,10.2554941177368,7.0,16.6077423095703,8.12771415710449,0.0,4.06349086761475,15.462381362915,2.74918270111084,2.64185523986816,35.2578048706055,0.726246118545532,3.0,3619.10009765625,1.0,-0.387932687997818
-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,0.0555555559694767,26.8069496154785,1.6759979724884,0.262891709804535,-0.0235431902110577,2.2754955291748,0.010689465329051,1.08231937885284,0.095069095492363,0.0,17.8274536132812,0.782925963401794,0.0376931950449944,0.0,0.0,6.99661874771118,0.0,6.43787002563477,5.95188140869141,0.0,3.71812534332275,3.75,2.65753102302551,1.35512804985046,48.8510131835938,0.148104220628738,0.0,535.039978027344,0.0,-0.0611044876277447
-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,0.0555555559694767,31.0907783508301,3.2610764503479,0.25,-0.105688974261284,4.27517080307007,0.0800458118319511,2.46805334091187,0.0907718539237976,20.2299995422363,12.3619976043701,0.652080416679382,0.043412908911705,0.0,0.0,7.45107460021973,0.0,6.01171875,7.37605953216553,0.0,4.25868463516235,3.27662110328674,2.78280520439148,2.65470051765442,59.3382377624512,0.276212781667709,1.0,520.059997558594,,-0.0928479954600334
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,12.0451154708862,0.265360414981842,0.0,0.103301033377647,0.147634759545326,-0.145895257592201,0.193169504404068,0.0,102.690002441406,0.0,0.658083200454712,0.080022431910038,2.37841415405273,0.5,2.14214968681335,0.0,4.76033067703247,1.32277643680573,1.0,0.643270075321198,4.48000001907349,0.199653878808022,0.879652798175812,14.1233472824097,0.157858401536942,0.0,106.080001831055,3.0,-0.0916610360145569
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0433229357004166,27.6194343566895,0.898287653923035,0.174230858683586,0.344842195510864,1.35477447509766,-0.114247798919678,0.378565520048141,0.0699819251894951,51.3800010681152,0.0,0.596083223819733,-0.287226319313049,0.5,0.0,6.06197643280029,1.0,5.77777767181396,4.24890756607056,1.0,2.88193941116333,3.27272725105286,2.16484761238098,0.946923434734344,37.3448333740234,0.477108985185623,0.0,659.070007324219,1.0,-0.397071927785873
-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%2C1H3,0.136147990822792,18.6647415161133,1.10366296768188,0.731359124183655,-0.00582101196050644,1.78581929206848,0.00149461149703711,0.448718994855881,0.220315843820572,,16.0852966308594,0.82245922088623,-0.0138339251279831,0.0,1.29320466518402,5.57460737228394,0.0,4.34911251068115,4.03799438476562,0.0,3.11265015602112,1.76454293727875,2.41198134422302,0.969088971614838,16.7199764251709,0.0798927396535873,0.0,784.02001953125,0.0,-0.0383247584104538
-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%29,0.0621898733079433,28.1771411895752,0.720089793205261,0.322104275226593,0.146850258111954,0.86339420080185,0.208081766963005,0.483709126710892,0.0674257501959801,,2.94168281555176,0.632641613483429,-0.295440196990967,0.81649661064148,1.15470051765442,4.55964946746826,0.0,5.55765581130981,3.20646286010742,0.0,1.92536985874176,4.42361116409302,1.20938873291016,2.4018611907959,27.3771915435791,0.675445020198822,2.0,489.100006103516,3.0,-0.517523109912872
-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%29,0.0709505453705788,34.6087532043457,1.79032766819,0.422605067491531,0.0549180395901203,2.40507578849792,-0.0242920722812414,0.962798416614532,0.132178902626038,116.419998168945,17.8811626434326,0.773833394050598,-0.11285687237978,0.0,2.30004644393921,8.94531059265137,4.0,9.87128162384033,6.93182516098022,0.0,4.77017259597778,5.38903045654297,3.36330151557922,2.27563285827637,40.719554901123,0.726965606212616,3.0,1548.07995605469,2.0,-0.352679580450058
-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%2C1-4H3,0.0277777779847383,31.9493045806885,1.62727224826813,0.100592233240604,0.097629152238369,1.62129259109497,0.0938657894730568,1.62704074382782,0.0252291187644005,63.9700012207031,7.09485530853271,0.794072151184082,-0.293636471033096,0.0,3.03957056999207,7.93791484832764,1.0,9.20918369293213,6.55531740188599,0.0,3.33365607261658,7.70511293411255,2.01282811164856,2.29183745384216,37.9383811950684,0.528229415416718,0.0,1516.06005859375,1.0,-0.349520891904831
-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%29,0.0,27.7730960845947,0.199156388640404,0.0,0.141140714287758,0.0577350258827209,-0.0619625598192215,0.141421362757683,0.0,32.6699981689453,4.65844440460205,0.76736855506897,0.0975414738059044,2.17434787750244,1.34123075008392,1.85312235355377,0.0,5.78000020980835,1.05552649497986,1.0,0.597033798694611,2.74122548103333,0.0577350258827209,0.288675129413605,29.1966075897217,0.532035827636719,0.0,814.099975585938,2.0,-0.372045367956161
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0320750139653683,8.0,0.179152488708496,0.0721687823534012,0.0,0.174792468547821,0.0,0.096225045621395,0.0185185186564922,0.0,3.96540641784668,0.864949405193329,0.0,0.0,0.5,2.60760712623596,0.0,3.11111116409302,1.6148077249527,0.0,1.03527474403381,1.79999995231628,0.589121699333191,0.20412415266037,8.0,0.0,0.0,200.0,0.0,0.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,4.27311706542969,0.0,0.0,-0.0424556247889996,0.0,0.0,0.0745356008410454,0.0,34.1399993896484,0.0,0.495076507329941,0.0,0.0,0.0,0.8123619556427,0.0,1.33333337306976,0.439683973789215,0.0,0.0,,0.0,0.577350258827209,5.90892601013184,0.087612047791481,0.0,24.0300006866455,2.0,-0.00135040213353932
-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%29,0.107108667492867,23.2737045288086,0.638012588024139,0.474854648113251,0.0941291823983192,0.831232190132141,0.015651723369956,0.335922211408615,0.114507332444191,132.679992675781,6.43187379837036,,-0.0442486554384232,0.338061690330505,0.0,4.95305967330933,4.0,5.55765581130981,3.49143624305725,0.0,2.43306875228882,3.02972650527954,1.69454097747803,1.03745746612549,26.3055934906006,0.50411731004715,1.0,244.080001831055,2.0,-0.326386094093323
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,3.52617335319519,0.0,0.0,-0.00475293956696987,0.0,-0.000451017724117264,0.0,0.0,38.0499992370605,0.0,0.5457524061203,0.0,0.0,0.0,1.34933531284332,0.0,3.0,0.557677507400513,0.0,0.20412415266037,4.0,0.0,0.0,4.71997594833374,0.0258971359580755,0.0,109.019996643066,0.0,-0.0077446112409234
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0240562614053488,11.2841081619263,0.571411728858948,0.20412415266037,-0.0168144591152668,0.458181768655777,-0.00374627718701959,0.343221783638,0.0550550147891045,52.0400009155273,5.85380077362061,0.608439147472382,-0.010968217626214,0.0,0.0,2.88233089447021,0.0,2.72222232818604,2.18815040588379,0.0,1.3642612695694,1.70414197444916,0.679777145385742,0.760079681873322,17.4327297210693,0.0609119385480881,0.0,184.029998779297,0.0,-0.0117154391482472
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.0,18.8477649688721,0.179558381438255,0.0,0.067335419356823,0.250215739011765,0.230953961610794,0.117851130664349,0.0,27.6900005340576,2.80488777160645,0.699516892433167,-0.245941653847694,0.0,0.0,4.9009256362915,1.0,9.09090900421143,2.51223731040955,0.0,1.495081782341,7.43801641464233,0.941751778125763,0.20412415266037,37.4616661071777,0.694509625434875,0.0,352.059997558594,0.0,-0.488427400588989
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.0277777779847383,11.8306474685669,0.358292639255524,0.142258897423744,0.0606911815702915,0.347525507211685,-0.00768641661852598,0.305901706218719,0.0416666679084301,56.1100006103516,6.29469060897827,0.892589688301086,-0.00368866696953773,0.0,1.04004192352295,3.29497408866882,0.0,4.13265323638916,2.33963227272034,0.0,1.31430613994598,3.26530623435974,0.773613035678864,0.901047587394714,12.4944448471069,0.139927044510841,1.0,331.029998779297,0.0,-0.117422834038734
-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%2C1H3,0.0561312772333622,19.5227279663086,0.519709348678589,0.236435204744339,-0.0622194483876228,0.570058226585388,-0.00147466454654932,0.291330099105835,0.0488124862313271,59.9700012207031,9.66111278533936,0.788095653057098,0.0137823270633817,0.0,1.11104762554169,5.19697856903076,0.0,6.80529308319092,3.4618022441864,0.0,2.25419449806213,4.0,1.37216150760651,0.810617208480835,18.8544330596924,0.239372387528419,0.0,689.039978027344,0.0,-0.0838342383503914
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,8.56765842437744,0.0,0.0,0.153912678360939,0.0,-0.0687064453959465,0.0,0.0,9.22999954223633,0.0,0.627651691436768,0.0152375204488635,0.0,0.0,2.18091773986816,0.0,4.0,0.858777821063995,0.0,0.462910056114197,4.0,0.262445330619812,0.0,21.1999759674072,0.28129854798317,0.0,44.0299987792969,0.0,-0.241093024611473
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0248451996594667,11.1906356811523,0.260300755500793,0.0589255653321743,0.0139139862731099,0.250304788351059,0.0307378731667995,0.134364366531372,0.0124225998297334,68.0100021362305,4.29827976226807,0.754344582557678,-0.128197506070137,0.0,0.0,2.75321388244629,0.0,4.0,1.70935046672821,0.0,1.07360363006592,2.28571438789368,0.586622178554535,0.402368932962418,11.8544330596924,0.230345711112022,0.0,199.039993286133,1.0,-0.109142914414406
-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%2C1-3H3,0.0919278040528297,31.1627388000488,1.40484130382538,0.22488921880722,-0.0517990402877331,1.96607422828674,0.134300261735916,0.78515750169754,0.0573041327297688,12.4700002670288,29.4478054046631,0.958120465278625,-0.0798024237155914,0.0,2.81658959388733,9.9068489074707,1.0,12.0,7.11527252197266,1.0,4.7902660369873,6.76000022888184,3.34842014312744,1.35956633090973,29.1344566345215,0.246040821075439,0.0,2725.02001953125,0.0,-0.140002518892288
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,18.7104244232178,6.56038331985474,0.0,-0.146240457892418,2.47959184646606,0.109680347144604,3.38643431663513,0.0,0.0,0.0,0.592920899391174,0.0,0.0,0.0,3.65168023109436,0.0,1.75,5.55798292160034,0.0,2.89285707473755,2.22222232818604,0.0,2.5,54.2765197753906,0.292480915784836,0.0,7.05999994277954,0.0,-0.109680347144604
-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%29,0.106834717094898,22.4712314605713,0.784009456634521,0.323895931243896,0.037061370909214,0.959335803985596,-0.0191033855080605,0.396617084741592,0.114541046321392,125.0,9.28654956817627,0.87833434343338,0.00737108942121267,0.288675129413605,0.0,5.25416564941406,1.0,5.55765581130981,3.84432291984558,0.0,2.77505731582642,3.02972650527954,1.85767018795013,1.03745746612549,25.1166439056396,0.174915611743927,0.0,601.070007324219,2.0,-0.098772220313549
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0481125228106976,17.6647415161133,0.936467051506042,0.350732952356339,-0.0334786921739578,0.945904433727264,0.0145832905545831,0.5,0.0796118155121803,104.080001831055,15.0080585479736,0.759042322635651,0.00270501663908362,0.0,0.0,4.88076829910278,0.0,5.10416650772095,3.6873927116394,0.0,2.50690865516663,2.83111119270325,1.50863575935364,1.27614235877991,17.4399528503418,0.0679397881031036,0.0,721.039978027344,0.0,-0.0140925543382764
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,12.5561504364014,0.0,0.0,0.031750425696373,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.487032920122147,0.0,0.0,0.0,2.4432008266449,0.0,1.33333337306976,3.31373596191406,0.0,0.0,,0.0,0.577350258827209,62.6835975646973,0.129209727048874,0.0,4.03000020980835,0.0,-0.09635528922081
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0277777779847383,12.9373016357422,0.347062289714813,0.107038088142872,-0.0506919026374817,0.409329682588577,-0.027259599417448,0.160743087530136,0.0237628296017647,43.3699989318848,4.29827976226807,0.82075822353363,0.091019794344902,0.0,0.81649661064148,3.02847790718079,0.0,4.13265323638916,1.92895865440369,0.0,1.28186655044556,2.21453285217285,0.780607521533966,0.636082768440247,13.6833953857422,0.21725906431675,0.0,214.039993286133,2.0,-0.0755610838532448
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,9.8303689956665,0.291233360767365,0.142258897423744,-0.0266305580735207,0.317625373601913,0.0456021428108215,0.142258897423744,0.027377737686038,35.25,4.29827976226807,0.828251838684082,-0.0151315554976463,0.0,0.81649661064148,2.72839784622192,0.0,3.23966932296753,1.74195027351379,0.0,1.13892531394958,1.70414197444916,0.666426181793213,0.402368932962418,10.1344566345215,0.170042678713799,0.0,252.020004272461,0.0,-0.089079923927784
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.0277777779847383,12.190357208252,0.364555716514587,0.107038088142872,0.0144127625972033,0.320082038640976,0.00728851510211825,0.212310209870338,0.0277777779847383,75.3499984741211,7.06555128097534,0.741162598133087,0.00552301481366158,0.0,0.0,3.0377733707428,0.0,4.13265323638916,2.02684044837952,0.0,1.29851746559143,2.5,0.709029912948608,0.70412415266037,13.2689142227173,0.209689497947693,1.0,251.039993286133,1.0,-0.110353417694569
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,11.8069496154785,0.0,0.0,0.0526669770479202,0.0,0.0,2.91572594642639,0.0,0.0,0.0,0.632967114448547,0.0,0.0,0.0,2.26778674125671,0.0,1.0,3.85714292526245,0.0,0.0,,0.0,2.0,35.8510131835938,0.175556600093842,0.0,4.03999996185303,0.0,-0.140445277094841
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0416666679084301,7.32836771011353,0.0,0.0,-0.181732878088951,0.0,0.181732878088951,0.0,0.0,18.4599990844727,0.0,0.394083887338638,0.0,0.0,0.0,2.15470051765442,0.0,2.22222232818604,1.22474491596222,0.0,0.744016945362091,1.33333337306976,0.439826399087906,0.0,7.54893827438354,0.363465756177902,0.0,166.020004272461,0.0,-0.181732878088951
-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%2C1H3,0.020833333954215,25.9925518035889,0.95694124698639,0.182469829916954,0.0566688515245914,1.20248794555664,-0.0251564923673868,0.593818306922913,0.0410786978900433,,19.1938896179199,0.753388583660126,-0.237091109156609,0.0,1.85735380649567,7.9229507446289,7.0,9.474609375,5.86755847930908,0.0,3.8482723236084,6.09418296813965,2.60223650932312,1.60959541797638,26.8723449707031,0.50238025188446,2.0,1610.05004882812,2.0,-0.221480742096901
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0481125228106976,21.2358455657959,1.29506874084473,0.350732952356339,-0.0431985817849636,1.27869057655334,0.0187403708696365,0.660660147666931,0.106388509273529,52.0400009155273,15.0080585479736,0.764797151088715,0.00408648420125246,0.0,0.0,5.43731164932251,0.0,5.10416650772095,4.28698444366455,0.0,2.98888921737671,2.83111119270325,1.7744802236557,1.27614235877991,32.1454849243164,0.0893483683466911,0.0,489.040008544922,0.0,-0.0188184101134539
-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%29,0.20159113407135,18.3294811248779,1.55711317062378,0.713029801845551,0.0874186158180237,2.4375958442688,-0.0502743944525719,0.696422219276428,0.365496009588242,53.7000007629395,9.28120708465576,0.325713992118835,0.00845868326723576,1.0,1.74706780910492,6.112717628479,5.0,3.78559994697571,5.18173933029175,1.0,4.12279510498047,1.6457142829895,3.3086109161377,1.09929239749908,16.4399528503418,0.229020684957504,0.0,1159.0400390625,0.0,-0.166849657893181
-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,0.0320750139653683,19.3249225616455,0.596261382102966,0.0589255653321743,0.238688826560974,0.661472856998444,-0.103510238230228,0.331849694252014,0.0185185186564922,106.620002746582,9.42196369171143,0.824276030063629,0.146987944841385,0.0,0.0,4.94866752624512,0.0,8.16326522827148,3.33992052078247,0.0,2.11344957351685,6.47933864593506,1.32482039928436,1.14982986450195,20.8178520202637,0.51091593503952,2.0,689.059997558594,0.0,-0.420172512531281
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,16.2570877075195,0.0,0.0,0.0278795715421438,0.0,0.0,2.5250928401947,0.0,0.0,0.0,0.515992939472198,0.0,0.0,0.0,2.92244052886963,0.0,1.33333337306976,4.79835081100464,0.0,0.0,,0.0,0.577350258827209,98.2289352416992,0.113729648292065,0.0,4.03000020980835,0.0,-0.084744393825531
-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,0.020833333954215,16.9925518035889,0.530334234237671,0.198741674423218,0.0160555709153414,0.55855268239975,0.0289557874202728,0.310001134872437,0.0383675172924995,86.9899978637695,7.43653535842896,0.864914059638977,-0.219823092222214,0.0,0.831968307495117,4.47955131530762,1.0,5.91499996185303,2.99902367591858,0.0,1.74266445636749,3.5,1.00013327598572,1.06622350215912,18.8723449707031,0.463748753070831,3.0,519.049987792969,1.0,-0.204763993620872
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,6.35654258728027,0.0,0.0,-0.0260395612567663,0.0,0.114162385463715,0.0,0.0,65.1800003051758,0.0,0.745191693305969,-0.0905358642339706,0.0,0.0,1.23279559612274,0.0,5.0,0.461880207061768,0.0,0.169946223497391,5.33333349227905,0.0596284791827202,0.0,8.26891422271729,0.233150854706764,2.0,51.0400009155273,0.0,-0.140805423259735
-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%2C1-4H3,0.0555555559694767,22.1632976531982,1.4901270866394,0.19245009124279,0.0172865353524685,1.38528668880463,0.0107605876401067,0.8254514336586,0.0526229776442051,30.3299999237061,15.6241292953491,0.862822711467743,-0.00618466874584556,0.0,3.77033662796021,6.62880229949951,0.0,7.31985712051392,5.25760221481323,2.0,3.34475517272949,4.25,2.01914501190186,1.52578341960907,21.079963684082,0.196440890431404,0.0,1384.03002929688,0.0,-0.121314816176891
-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%29,0.0277777779847383,14.3286466598511,0.300014048814774,0.117851130664349,0.00628252327442169,0.388213247060776,-0.00526176439598203,0.242576986551285,0.0237628296017647,41.8199996948242,6.74402570724487,0.693592846393585,-0.0343243405222893,0.0,1.61887037754059,4.19209384918213,0.0,5.671875,2.58593082427979,0.0,1.43862783908844,4.15224933624268,0.970399975776672,0.81649661064148,14.9089260101318,0.27417328953743,1.0,520.030029296875,0.0,-0.143512085080147
-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%29,0.163430035114288,17.8309268951416,1.37471485137939,0.691662490367889,0.000202594863367267,2.31747794151306,-0.0541762560606003,0.624633312225342,0.286269396543503,,10.8581981658936,0.583987653255463,0.0489830821752548,0.0,2.44948983192444,5.44919443130493,3.0,3.78559994697571,4.47955465316772,0.0,3.45891118049622,1.6457142829895,2.86462330818176,1.10490465164185,16.079963684082,0.134582966566086,0.0,814.030029296875,0.0,-0.0549320131540298
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0,7.02445030212402,0.117568746209145,0.0,0.0497499071061611,0.104964628815651,-0.013542870990932,0.105409257113934,0.0,46.3300018310547,0.0,0.728318989276886,-0.00483899237588048,0.0,0.0,2.27543449401855,1.0,4.16666650772095,1.34323561191559,1.0,0.61719936132431,3.83999991416931,0.310903519392014,0.288675129413605,8.49444484710693,0.191603675484657,0.0,214.029998779297,1.0,-0.126738503575325
-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%29,0.0665981099009514,20.4876003265381,0.427911877632141,0.385379761457443,0.0150659997016191,0.467215806245804,0.0737346485257149,0.292378187179565,0.0508730337023735,116.099998474121,6.47436809539795,0.85076892375946,-0.0975982919335365,0.28571429848671,0.0,4.34862756729126,0.0,5.55765581130981,2.96327424049377,0.0,1.82003450393677,3.49519896507263,1.13094091415405,1.1969233751297,20.5378284454346,0.384612798690796,0.0,385.079986572266,2.0,-0.223581165075302
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0277777779847383,10.1179227828979,0.329329013824463,0.16666667163372,-0.00201437715440989,0.259733587503433,-0.0010634494246915,0.285207271575928,0.0475345477461815,26.0200004577637,5.65685415267944,0.606096148490906,-0.0180799681693316,0.0,0.0,2.67698907852173,0.0,2.51999998092651,1.98798704147339,,1.12198138237,1.79999995231628,0.588768482208252,0.577350258827209,16.0727424621582,0.0410009883344173,,140.020004272461,,-0.0123502882197499
-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%29,0.0486111119389534,34.5085258483887,1.59498012065887,0.226860836148262,-0.0184305366128683,2.07565832138062,-0.0321527756750584,0.922211050987244,0.0764097943902016,131.009994506836,11.0896501541138,,0.1481923609972,0.0,0.0,6.89382648468018,8.0,7.05078125,5.37824773788452,0.0,3.54459095001221,4.48753452301025,2.42661547660828,2.55978560447693,39.4328269958496,0.647244513034821,1.0,669.090026855469,3.0,-0.251453310251236
-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%29,0.0518340393900871,22.6889133453369,0.708948850631714,0.302046418190002,-0.0912425741553307,0.785671353340149,0.0260024257004261,0.548010885715485,0.0709469616413116,74.0500030517578,12.8350505828857,0.70773708820343,0.0210224129259586,0.0,2.53430151939392,6.13155937194824,0.0,7.85204076766968,4.40067672729492,0.0,2.57810139656067,5.37890625,1.63689124584198,1.50754058361053,22.6289024353027,0.322217762470245,1.0,916.049987792969,1.0,-0.109046876430511
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.0320750139653683,12.024450302124,0.183492839336395,0.0721687823534012,-0.0293505787849426,0.170000374317169,0.0172431971877813,0.183333337306976,0.0160375069826841,44.6199989318848,3.58146524429321,0.735555350780487,-0.0010138739598915,0.0,1.0,3.33150410652161,0.0,4.79289960861206,2.13684582710266,0.0,1.12059366703033,3.78698229789734,0.658139884471893,0.61237245798111,12.4944448471069,0.113381020724773,1.0,331.029998779297,0.0,-0.0412385948002338
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,8.90347480773926,0.0,0.0,-3.27980269503314e-05,0.0,0.0264205373823643,0.0,0.0,0.0,0.0,0.693940103054047,-0.0490519925951958,0.0,0.0,2.7533974647522,0.0,5.0,1.39722466468811,0.0,0.701189160346985,5.33333349227905,0.377964466810226,0.0,21.4255065917969,0.0981695801019669,0.0,91.0199966430664,0.0,-0.0503204874694347
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0320750139653683,10.2731170654297,0.189957499504089,0.0589255653321743,-0.0163359250873327,0.16965363919735,-0.0120759401470423,0.111803397536278,0.0143443830311298,34.1399993896484,3.04182171821594,0.563629269599915,-0.000895114382728934,0.0,0.0,2.49943876266479,0.0,3.23966932296753,1.59265899658203,,0.967012107372284,2.0,0.549710214138031,0.5,10.9089260101318,0.0571355521678925,,124.029998779297,,0.000768145197071135
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.020833333954215,16.1873035430908,0.854016959667206,0.222222223877907,-0.0557856149971485,1.26715743541718,-0.0263081453740597,0.572210788726807,0.0801852867007256,20.2299995422363,5.11154460906982,0.565333485603333,0.000335392367560416,0.0,0.0,3.57914757728577,0.0,2.93877553939819,2.9688777923584,,1.77611458301544,1.75,1.35156226158142,0.952529728412628,33.9127311706543,0.150273352861404,,79.0400009155273,,-0.0175785459578037
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,12.8069496154785,1.4578629732132,0.0,-0.0672608613967896,0.0,0.0448405742645264,0.642857134342194,0.0,0.0,0.0,0.594177007675171,0.0,0.0,0.0,2.51778674125671,0.0,2.22222232818604,2.41960763931274,0.0,1.28571426868439,3.0,0.0,0.666666686534882,36.8510131835938,0.134521722793579,0.0,5.03999996185303,0.0,-0.0448405742645264
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,4.33209180831909,0.0,0.0,-0.0193052291870117,0.0,0.0,1.17082035541534,0.0,20.2299995422363,0.0,0.981486797332764,0.0,0.0,0.0,1.72360682487488,0.0,1.0,2.17082047462463,0.0,0.0,,0.0,2.0,5.77446889877319,0.0706992447376251,1.0,176.009994506836,0.0,-0.0160443913191557
-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%29,0.363080412149429,24.2318420410156,2.33361291885376,0.611966192722321,-0.156778424978256,2.13516902923584,0.15294186770916,2.25885272026062,0.332137167453766,46.5299987792969,8.66465663909912,0.855293333530426,0.00575218442827463,0.0,2.00788974761963,6.3803915977478,2.0,4.83555555343628,6.54668951034546,0.0,3.6277871131897,3.32179927825928,1.9515814781189,2.87827062606812,35.7489128112793,0.428459763526917,1.0,783.049987792969,1.0,-0.172083809971809
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,5.99627590179443,0.0833333358168602,0.0,0.0507485680282116,0.0,-0.0431030578911304,0.0589255653321743,0.0,26.2999992370605,1.41421353816986,0.536478757858276,0.0,0.0,0.0,1.55047678947449,1.0,1.0,0.970470190048218,0.0,0.569235920906067,0.444444447755814,0.0833333358168602,0.288675129413605,6.54893827438354,0.279180258512497,0.0,61.0200004577637,1.0,-0.147235631942749
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0220970865339041,7.19091415405273,0.0754441767930984,0.0,0.0580769814550877,0.0662912577390671,-0.0119623141363263,0.0625,0.0,59.939998626709,0.5,0.610322535037994,0.0,0.0,0.0,1.70710682868958,0.0,1.63265311717987,1.03033006191254,0.0,0.566941738128662,0.979591846466064,0.309359222650528,0.288675129413605,7.43995237350464,0.143685355782509,0.0,114.040000915527,0.0,-0.117957346141338
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.0,22.0736923217773,1.73027491569519,0.0,0.102736130356789,2.7196581363678,-0.0442922785878181,0.934191823005676,0.0,45.6100006103516,2.78708958625793,0.835291862487793,-0.0499658472836018,0.0,5.90230369567871,6.59575653076172,2.0,7.30246925354004,5.33560943603516,1.0,3.46485090255737,5.5844874382019,2.50234699249268,1.30215513706207,37.6877174377441,0.270436882972717,0.0,751.049987792969,1.0,-0.176664143800735
-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%29,0.0535190440714359,28.9526023864746,1.56612730026245,0.348461717367172,0.112469278275967,2.05324554443359,-0.148052766919136,0.885725677013397,0.141539007425308,99.0199966430664,10.0409135818481,0.794741094112396,0.0131403030827641,0.0,3.82938742637634,8.07812786102295,1.0,8.0222225189209,6.46521902084351,0.0,4.48858690261841,5.28979587554932,3.10524916648865,1.69999074935913,37.469409942627,0.461895674467087,1.0,1180.06994628906,1.0,-0.270260214805603
-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%2C1-3H3,0.0569202154874802,22.4951095581055,1.46302545070648,0.102062076330185,-0.10517455637455,1.75660884380341,0.245501697063446,0.84426599740982,0.0284601077437401,,8.09352588653564,0.764633178710938,-0.151039093732834,0.16666667163372,1.44224953651428,6.88461875915527,0.0,7.85204076766968,5.26598930358887,1.0,3.40756368637085,4.4963264465332,2.13865041732788,1.3896895647049,21.4944458007812,0.346744775772095,0.0,1469.03002929688,0.0,-0.188120171427727
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0248451996594667,10.2841081619263,0.254376620054245,0.0721687823534012,0.0126920975744724,0.237054884433746,-0.046887319535017,0.117851130664349,0.0175682101398706,,3.49413561820984,0.795129299163818,0.050220463424921,0.0,0.0,2.91575193405151,0.0,3.11111116409302,1.76216542720795,0.0,1.18570220470428,1.79999995231628,0.635264992713928,0.20412415266037,16.0727424621582,0.128436282277107,0.0,140.020004272461,0.0,-0.0649667978286743
-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%29,0.0748838111758232,19.9418907165527,0.62237012386322,0.232307806611061,0.154275611042976,0.679357886314392,-0.178969472646713,0.382312327623367,0.0663094148039818,131.570007324219,2.22550916671753,0.947712481021881,0.152727723121643,0.721124768257141,0.635903894901276,4.55452919006348,0.0,5.77777767181396,3.1928083896637,0.0,2.06448912620544,3.96000003814697,1.3185099363327,0.992799282073975,23.89111328125,0.306486457586288,1.0,347.079986572266,2.0,-0.209602192044258
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.020833333954215,14.2358455657959,0.859530866146088,0.222222223877907,-0.0277064293622971,1.07965326309204,-0.0334263518452644,0.495720654726028,0.0713018178939819,52.0400009155273,5.11154460906982,0.516928315162659,0.0158081334084272,0.0,0.0,3.36594414710999,0.0,2.93877553939819,2.71262574195862,0.0,1.726802110672,1.75,1.10784435272217,0.952529728412628,26.1454830169678,0.0922358259558678,0.0,166.039993286133,0.0,-0.0105817737057805
-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%2C17H2,0.0598527938127518,21.1624603271484,0.562836349010468,0.203614637255669,0.101118817925453,0.646886765956879,-0.101462237536907,0.293393820524216,0.0484449155628681,52.3199996948242,12.5101585388184,0.827004849910736,0.0606726258993149,0.0,0.0,6.0038890838623,0.0,8.32320022583008,3.99876475334167,0.0,2.60123014450073,5.11999988555908,1.63279724121094,0.811611413955688,20.9089260101318,0.295175641775131,0.0,883.030029296875,1.0,-0.192517504096031
-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%2C4-5H2,0.148308381438255,18.2731170654297,1.08164691925049,0.563661098480225,-0.0196422412991524,1.71307837963104,-0.00350326765328646,0.440610438585281,0.219811335206032,34.1399993896484,15.7143325805664,0.723794162273407,-0.00234738457947969,0.0,0.0,4.95056247711182,3.0,3.78559994697571,3.84061884880066,0.0,3.05057907104492,1.55555558204651,2.39064002037048,1.04994332790375,16.9089260101318,0.0636431500315666,0.0,574.030029296875,2.0,-0.00506223505362868
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.120451420545578,40.168758392334,4.84628915786743,0.300349175930023,0.404795527458191,4.73431158065796,-0.377963572740555,2.52608823776245,0.159559890627861,,0.81649661064148,0.74559086561203,0.273106426000595,1.0,1.22054314613342,9.28397274017334,0.0,6.07438039779663,10.0856027603149,1.0,8.24663734436035,3.76923084259033,4.28214693069458,1.53326976299286,43.8515243530273,0.716129004955292,0.0,601.099975585938,1.0,-0.558658480644226
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,19.6719417572021,0.897750914096832,0.284517794847488,-0.00323288724757731,1.01845073699951,-0.00263429433107376,0.600698351860046,0.100116394460201,77.3399963378906,12.3619976043701,0.919285476207733,-0.016160037368536,0.0,0.0,5.44482946395874,0.0,5.36507940292358,4.38706636428833,0.0,3.01163721084595,3.5,2.02431726455688,0.98559856414795,21.847728729248,0.0403576269745827,0.0,574.030029296875,0.0,-0.0137823885306716
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,26.7372817993164,0.290619105100632,0.0,0.583196222782135,0.3820461332798,-0.310027956962585,0.182665541768074,0.0,54.5699996948242,0.0,0.700260043144226,-0.000262431451119483,0.0,0.0,7.08333921432495,6.0,11.1111106872559,4.42542695999146,0.0,2.61653876304626,9.67901229858398,1.3947879076004,0.926776707172394,25.7482891082764,0.550389409065247,0.0,1577.05004882812,1.0,-0.579319775104523
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0532932952046394,12.9962759017944,0.441986858844757,0.282117545604706,0.0529459789395332,0.569400668144226,-0.0294161457568407,0.219913199543953,0.0708615332841873,26.2999992370605,8.44211196899414,0.860635697841644,-0.00431009288877249,0.0,0.0,3.64682960510254,2.0,3.1640625,2.58179330825806,0.0,1.79486393928528,1.60000002384186,1.22033607959747,0.622008442878723,12.5489377975464,0.244870468974113,0.0,290.019989013672,1.0,-0.141916289925575
-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%29,0.0240562614053488,14.3283681869507,0.391465961933136,0.184195280075073,-0.0491743870079517,0.371276557445526,0.0268169119954109,0.27802911400795,0.0354054644703865,77.7600021362305,9.3907413482666,0.731381952762604,0.0216596145182848,0.0,0.0,3.52366209030151,0.0,5.02422142028809,2.41972279548645,0.0,1.4178307056427,3.70370364189148,0.811644434928894,1.08377695083618,16.0978755950928,0.318831235170364,3.0,285.040008544922,1.0,-0.13157656788826
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0750000029802322,8.33452606201172,0.212132036685944,0.0,0.0383092723786831,0.224999994039536,-0.00447946460917592,0.150000005960464,0.0,63.189998626709,1.0,0.734724938869476,0.0,0.0,0.0,2.31420826911926,0.0,1.63265311717987,1.55571103096008,0.0,0.956023514270782,0.979591846466064,0.597213566303253,0.288675129413605,12.847728729248,0.155081227421761,0.0,114.029998779297,0.0,-0.111370421946049
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0166666675359011,9.32892513275146,0.110381416976452,0.16666667163372,0.204133242368698,0.108120687305927,-0.158524662256241,0.102456383407116,0.01490711979568,66.2399978637695,2.14913988113403,0.46042075753212,0.0489036701619625,0.0,0.0,1.99824130535126,0.0,2.51999998092651,1.21483957767487,0.0,0.628162145614624,1.79999995231628,0.33919283747673,0.577350258827209,10.2689142227173,0.276294201612473,2.0,88.0400009155273,0.0,-0.232659354805946
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.020833333954215,10.1661853790283,0.849679350852966,0.222222223877907,0.00457697361707687,1.12373566627502,-0.00885003712028265,0.527510583400726,0.0745281279087067,26.0200004577637,5.11154460906982,0.470836490392685,0.00672930618748069,0.0,5.4989185333252,3.44337558746338,0.0,2.93877553939819,2.8123927116394,0.0,1.73803389072418,1.75,1.19118571281433,0.952529728412628,10.3599882125854,0.0178787317126989,0.0,439.010009765625,0.0,-0.00826219841837883
-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%2C1-2H3,0.0518340393900871,21.4945526123047,0.752023577690125,0.286596477031708,0.00921253487467766,0.850901424884796,-0.00545046851038933,0.402750372886658,0.0656057596206665,44.4799995422363,15.9827899932861,0.679705321788788,-0.0432386286556721,0.0,2.15939807891846,5.98350477218628,0.0,7.69526624679565,4.10788059234619,0.0,2.82867765426636,4.5,1.76278209686279,1.03025674819946,20.9089260101318,0.316135227680206,0.0,1027.03002929688,0.0,-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%2C1H3,0.0642361119389534,20.8303699493408,1.38155233860016,0.445511013269424,0.00300748273730278,1.8607474565506,-0.0419346615672112,0.597574770450592,0.129106134176254,60.1599998474121,15.9953508377075,0.765784978866577,-0.118898771703243,0.0,2.41710042953491,5.68495750427246,0.0,4.83555555343628,4.42252826690674,0.0,3.35151839256287,1.98347103595734,2.3164176940918,1.33241188526154,19.9089260101318,0.26698899269104,0.0,655.030029296875,2.0,-0.0760945007205009
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.0,12.5193958282471,0.9801744222641,0.0,-0.186636686325073,0.311786562204361,0.127018436789513,1.73886072635651,0.0,37.2999992370605,0.0,0.684511482715607,0.0,0.0,0.0,2.37857103347778,0.0,1.85185182094574,3.084144115448,0.0,0.727501928806305,2.66666674613953,0.0,1.65470051765442,31.687198638916,0.377061873674393,1.0,7.05000019073486,1.0,-0.128912687301636
-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%2C21-22H2,0.0833333358168602,24.498556137085,1.07362878322601,0.394337564706802,-0.0105001097545028,1.43117260932922,-0.000790099904406816,0.58828341960907,0.087630569934845,75.8899993896484,27.5189113616943,0.840456485748291,6.42779696136131e-06,0.0,0.0,7.04145193099976,0.0,7.71349859237671,5.19636726379395,0.0,3.57229280471802,4.30839014053345,2.43646693229675,1.47713649272919,23.079963684082,0.0644989758729935,0.0,1219.03002929688,0.0,-0.0209264773875475
-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%2C2H3,0.367199093103409,25.6641845703125,4.51252222061157,1.06862235069275,-0.0598264448344707,7.44281673431396,0.00350976292975247,1.63061356544495,0.756417214870453,37.2999992370605,21.3989067077637,0.917938351631165,0.0169827360659838,0.0,2.30957436561584,8.91004180908203,9.0,5.25,8.25918865203857,0.0,7.59232664108276,2.11111116409302,6.30407047271729,2.3372950553894,23.5489387512207,0.214740142226219,1.0,2139.02001953125,1.0,-0.0558813326060772
-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%29,0.147771224379539,78.585693359375,3.23224592208862,0.787201344966888,-0.092287115752697,4.06293201446533,-0.193650022149086,1.86473214626312,0.211281001567841,294.459991455078,39.8838005065918,0.867231786251068,-0.0661605224013329,0.0,0.0,16.5666046142578,0.0,18.0697269439697,12.7015790939331,0.0,8.55436515808105,10.5024003982544,5.8026647567749,5.53934621810913,72.9166793823242,0.799734055995941,2.0,4404.18017578125,5.0,-0.212200790643692
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,4.52617311477661,0.0,0.0,-0.00440430734306574,0.0,-0.000597664329688996,0.0,0.0,38.0499992370605,0.0,0.903991639614105,-3.22642299579456e-05,0.0,0.0,1.84933531284332,1.0,4.0,0.95412415266037,0.0,0.394337564706802,4.0,0.144337564706802,0.0,5.71997594833374,0.0258238483220339,0.0,176.020004272461,0.0,-0.00787768792361021
-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%29,0.0766792371869087,41.0832366943359,1.46677803993225,0.32819864153862,0.112113937735558,1.64263105392456,-0.258172333240509,0.865191280841827,0.0830052196979523,,16.0254917144775,0.704184174537659,0.0262050144374371,0.0,0.0,8.73405265808105,0.0,10.3469390869141,6.49956655502319,0.0,4.34638118743896,6.49750089645386,2.77875185012817,2.51230525970459,39.4400520324707,0.638088941574097,1.0,1180.09997558594,4.0,-0.274603754281998
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0580769516527653,15.6604595184326,0.603998422622681,0.301472395658493,0.0828628167510033,0.697288453578949,0.0217187218368053,0.288611769676208,0.061677772551775,38.689998626709,9.72190475463867,0.819725036621094,-0.0648484751582146,0.0,1.09204828739166,4.01208829879761,1.0,4.02216053009033,2.79323816299438,0.0,1.96140730381012,1.91999995708466,1.23318195343018,0.735702276229858,15.3234071731567,0.38530245423317,1.0,420.029998779297,0.0,-0.269063860177994
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.0867033451795578,10.6641836166382,0.383061289787292,0.294627815485001,-0.00928083527833223,0.517322719097137,0.00477154599502683,0.160987630486488,0.0820131227374077,18.4599990844727,6.6689920425415,0.657055377960205,0.000461352872662246,0.0,0.0,3.17370295524597,1.0,2.31952667236328,2.20618438720703,0.0,1.6015739440918,0.996539771556854,1.12212014198303,0.333333343267441,9.77446937561035,0.145050957798958,0.0,252.009994506836,0.0,-0.0684775412082672
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,5.95173740386963,0.327326834201813,0.0,0.00947097409516573,0.0,-0.00710728205740452,0.288675129413605,0.0,0.0,1.0,0.755682706832886,0.0,0.0,2.0,1.94332885742188,0.0,2.25,1.40467715263367,0.0,0.654653668403625,4.0,0.0,0.40824830532074,12.7127532958984,0.0280767232179642,0.0,101.01000213623,0.0,-0.0164020527154207
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,14.3053512573242,0.0,0.0,-0.0331796258687973,0.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.653962552547455,0.0,0.0,0.0,3.27746033668518,0.0,3.0,1.96396100521088,0.0,1.92857146263123,4.0,0.0,0.0,90.5161819458008,0.0663592517375946,0.0,37.0200004577637,0.0,-0.0165898129343987
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,6.52617311477661,0.0,0.0,-0.0044085425324738,0.0,-0.000586994865443558,0.0,0.0,38.0499992370605,0.0,0.746301293373108,-3.65888299711514e-05,0.0,0.0,2.84933519363403,3.0,6.0,1.6612309217453,0.0,0.924667656421661,6.0,0.477062076330185,0.0,7.71997594833374,0.0258236769586802,0.0,358.019989013672,0.0,-0.00787866022437811
-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%2Fh1-5H3,0.015625,24.8193511962891,2.22545623779297,0.156742617487907,0.0355513580143452,3.36472344398499,0.0405692979693413,1.84200847148895,0.0600256361067295,102.419998168945,0.0,0.739954590797424,-0.225870013237,0.0,10.4086446762085,6.01626539230347,0.0,6.62993574142456,5.69214963912964,0.0,3.19214963912964,3.67346930503845,2.43341207504272,3.18048405647278,26.7267780303955,0.168144136667252,0.0,876.090026855469,6.0,0.00171384727582335
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0370370373129845,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.282414197921753,0.0,0.0,0.0,2.0,0.0,2.22222232818604,1.15470051765442,,0.666666686534882,1.33333337306976,0.38490018248558,0.0,6.0,0.0,,114.0,,0.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0370370373129845,23.7104244232178,4.48108768463135,0.222222223877907,-0.149364098906517,6.42127370834351,-0.0746820494532585,1.30930733680725,0.251976311206818,0.0,0.0,0.532800793647766,-3.46944695195361e-18,0.0,0.0,5.92792224884033,6.0,3.3950617313385,5.69027423858643,0.0,5.8567099571228,1.5625,3.38137316703796,1.15470051765442,58.2765197753906,0.298728197813034,0.0,192.059997558594,0.0,3.46944695195361e-18
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0240562614053488,9.33237075805664,0.526780605316162,0.20412415266037,0.000478020549053326,0.428561210632324,-0.0151079334318638,0.323895931243896,0.0518340393900871,52.0400009155273,5.85380077362061,0.531940639019012,0.0118729267269373,0.0,1.5,2.81538414955139,0.0,2.72222232818604,2.11602544784546,0.0,1.30329406261444,1.70414197444916,0.658956468105316,0.760079681873322,9.7199764251709,0.0318416431546211,0.0,289.019989013672,0.0,-0.00993948988616467
-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%2C1-2H3,0.0580769516527653,30.2243385314941,1.37870669364929,0.310301214456558,0.0437207035720348,1.54764199256897,-0.000599027262069285,0.734216749668121,0.0647992268204689,54.7400016784668,11.2608127593994,0.88454931974411,0.00975646916776896,0.0,1.33920276165009,9.23765277862549,8.0,9.98810958862305,7.16461944580078,0.0,5.09444665908813,6.20408153533936,3.43199157714844,1.00886201858521,30.4511604309082,0.386446088552475,0.0,2139.0400390625,1.0,-0.231090471148491
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0598527938127518,14.1661853790283,0.53222930431366,0.190371423959732,-0.00231678085401654,0.707068979740143,-0.000261752778897062,0.238835453987122,0.0459639020264149,26.0200004577637,11.3998241424561,0.725857973098755,-1.1171975529578e-05,0.0,0.0,4.27670907974243,0.0,4.48148155212402,2.95327591896057,0.0,2.04558372497559,2.26843094825745,1.3776113986969,0.538451671600342,13.3599882125854,0.0153520172461867,0.0,469.010009765625,0.0,-0.00508630322292447
-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%29,0.230946183204651,48.0561561584473,3.1832914352417,0.494111806154251,-0.299022048711777,3.98633313179016,0.440170526504517,1.40929567813873,0.307199597358704,191.130004882812,25.1398105621338,0.836396872997284,-0.359921753406525,0.907166600227356,2.29744696617126,12.8881978988647,9.0,15.2908163070679,9.91901016235352,1.0,7.32613372802734,8.28341865539551,4.81914091110229,2.69691157341003,60.6467323303223,1.16181898117065,6.0,3635.13989257812,1.0,-0.47065606713295
-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%29,0.159856364130974,20.775426864624,0.765248000621796,0.435857951641083,-0.0371492840349674,1.03887152671814,0.132507562637329,0.413168996572495,0.137766435742378,,5.69378614425659,,-0.112590871751308,0.200000002980232,0.0,4.8716835975647,4.0,4.24489784240723,3.80042028427124,0.0,2.74217414855957,2.34319519996643,1.9956511259079,1.12200844287872,23.5311241149902,0.354995012283325,0.0,302.070007324219,2.0,-0.179683208465576
-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%2C1-5H3,0.341478914022446,37.9925537109375,7.30545854568481,1.14778995513916,-0.105167910456657,11.6532392501831,0.0957601815462112,3.49788618087769,0.815297961235046,118.220001220703,22.0230903625488,0.807186305522919,-0.180048167705536,0.0,8.1234359741211,12.8877143859863,11.0,8.54222202301025,12.926718711853,0.0,10.4827661514282,4.08163261413574,8.28645133972168,5.11469078063965,37.6468124389648,0.507839798927307,5.0,5344.06005859375,1.0,-0.124755285680294
-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%2C1-3H3,0.0555555559694767,25.6121978759766,1.43263149261475,0.23848395049572,-0.0653489530086517,1.59116077423096,0.163060948252678,1.12360525131226,0.0706150457262993,35.5299987792969,14.4015293121338,0.953983008861542,-0.078241765499115,0.0,2.88494110107422,6.93442583084106,0.0,7.51300716400146,5.57166004180908,0.0,3.33383083343506,4.73338222503662,2.06583952903748,2.08073353767395,31.0361614227295,0.454747587442398,0.0,1101.0400390625,1.0,-0.245654344558716
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.489666193723679,0.0,0.0,0.0,1.14982986450195,0.0,3.0,0.471404522657394,0.0,0.16666667163372,4.0,0.0,0.0,4.0,0.0,0.0,69.0,0.0,0.0
-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%2C1H3,0.0642361119389534,23.9373016357422,1.39562058448792,0.422030478715897,0.0117470845580101,2.01969695091248,-0.0187786258757114,0.618575513362885,0.12639494240284,68.2799987792969,15.9953508377075,0.733690202236176,-0.213257566094398,0.0,2.41710042953491,5.98503732681274,0.0,5.65289258956909,4.61456966400146,0.0,3.45024061203003,2.390625,2.50855207443237,1.58440625667572,23.4578647613525,0.309093177318573,0.0,581.049987792969,4.0,-0.0666496306657791
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0555555559694767,11.0,0.38490018248558,0.235702261328697,0.0,0.5,0.0,0.16666667163372,0.0641500279307365,0.0,8.59655952453613,0.846294403076172,0.0,0.0,0.0,3.40470051765442,0.0,2.93877553939819,2.34715056419373,0.0,1.65868926048279,1.38271605968475,1.13290584087372,0.333333343267441,10.0,0.0,0.0,271.0,0.0,0.0
-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%2C1-4H3,0.980714797973633,30.9925518035889,5.80818510055542,2.99700427055359,-0.146707057952881,8.88332939147949,0.0356549620628357,2.61490654945374,1.66323065757751,118.220001220703,11.5696105957031,0.733243823051453,-0.0453006103634834,0.0,8.59029293060303,9.26879119873047,2.0,5.32544374465942,9.41183185577393,0.0,7.8988299369812,1.97025585174561,6.18051719665527,3.89808940887451,30.6468143463135,0.544784069061279,5.0,2599.06005859375,1.0,-0.104785472154617
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.0,9.6923589706421,0.182574182748795,0.0,-0.00540859717875719,0.193649172782898,0.0014878319343552,0.129099443554878,0.0,29.2600002288818,0.0,0.862501442432404,0.000510912039317191,0.0,0.0,4.30486822128296,4.0,7.11111116409302,2.74307560920715,1.0,1.5977611541748,7.0,0.834212124347687,0.288675129413605,10.7199764251709,0.053813599050045,0.0,751.02001953125,0.0,-0.0235660187900066
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,5.02445030212402,0.0608580633997917,0.0,0.0570457205176353,0.0,-0.023993007838726,0.149071201682091,0.0,46.3300018310547,0.0,0.91855525970459,0.0,0.0,0.0,1.19931364059448,0.0,2.25,0.770878255367279,1.0,0.166267320513725,4.0,0.0,0.40824830532074,6.49444532394409,0.195165738463402,0.0,80.0299987792969,1.0,-0.13063557446003
-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%29,0.0737416818737984,18.3570995330811,0.627356469631195,0.256364077329636,-0.0625165328383446,0.695948123931885,-0.0144907310605049,0.36455824971199,0.0778678804636002,,7.89757919311523,0.83523541688919,0.0242915917187929,0.0,0.0,5.30963277816772,3.0,6.07438039779663,3.80571627616882,0.0,2.52325201034546,3.76923084259033,1.60636961460114,0.89516818523407,17.7999401092529,0.208152368664742,0.0,784.049987792969,0.0,-0.0563267841935158
-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%29,0.0240562614053488,20.5679378509521,1.11561226844788,0.175366476178169,0.0543715469539165,1.39513182640076,-0.0209574215114117,1.20851135253906,0.0665826052427292,32.5900001525879,7.49349641799927,0.594486236572266,-0.108340352773666,0.0,2.45847105979919,5.32543992996216,0.0,5.55765581130981,4.66975975036621,0.0,2.29582524299622,4.42361116409302,1.57055389881134,2.18682599067688,32.5599632263184,0.209290400147438,1.0,489.040008544922,0.0,-0.116025291383266
-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%29,0.0240562614053488,18.6017646789551,0.492379188537598,0.135508760809898,-0.0384424291551113,0.641410350799561,-0.0667934566736221,0.335278689861298,0.0313375033438206,75.9599990844727,7.18844223022461,0.826525628566742,0.0453846454620361,0.25,2.05947661399841,4.6975154876709,0.0,6.66666650772095,3.0011670589447,0.0,1.72996127605438,4.42361116409302,1.18237721920013,1.24845516681671,19.8178520202637,0.342639356851578,1.0,544.059997558594,2.0,-0.128971055150032
-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%29,0.0277777779847383,24.0662136077881,0.743748545646667,0.107038088142872,-0.0904469639062881,1.05117642879486,0.125722497701645,0.36873984336853,0.0320644564926624,40.5400009155273,10.6466913223267,0.825741112232208,-0.0274673625826836,0.0,0.0,7.41583490371704,3.0,9.83364868164062,5.03468084335327,1.0,3.20450973510742,6.81656789779663,2.29928851127625,0.945705771446228,36.3344345092773,0.373131155967712,1.0,1102.05004882812,1.0,-0.168569728732109
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.0320750139653683,9.95173740386963,0.269713371992111,0.0721687823534012,-0.00094050879124552,0.272154480218887,0.000690620683599263,0.117851130664349,0.0226804614067078,0.0,3.96540641784668,0.591533064842224,7.97899265307933e-05,0.0,0.0,3.06602072715759,0.0,3.11111116409302,1.88649046421051,0.0,1.3057347536087,1.79999995231628,0.745271801948547,0.20412415266037,15.7127532958984,0.0492447726428509,0.0,169.009994506836,0.0,-0.0244551729410887
-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%29,0.109435893595219,19.3294811248779,1.256875872612,0.696713507175446,0.0983444154262543,1.87188005447388,-0.054496880620718,0.567162871360779,0.176788255572319,52.0099983215332,8.6147813796997,0.801937937736511,0.027548449113965,0.63245552778244,4.32634162902832,5.15892505645752,0.0,4.03292179107666,4.01978397369385,1.0,2.98564219474792,1.67521369457245,2.21493148803711,1.21379792690277,17.4399528503418,0.212462276220322,0.0,660.039978027344,0.0,-0.167562410235405
-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%29,0.15311436355114,70.0029449462891,5.65123605728149,1.0168741941452,-0.0665315091609955,7.33929777145386,-0.17443685233593,2.74674010276794,0.288151621818542,,31.4953594207764,0.828842580318451,0.328104496002197,1.12468266487122,31.4605026245117,19.7898139953613,5.0,21.3266181945801,16.1167888641357,2.0,11.8547830581665,10.9301128387451,7.91240072250366,5.35378885269165,69.7335815429688,1.57845425605774,5.0,11219.16015625,3.0,-0.67102986574173
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,9.56765842437744,0.437030732631683,0.0,-0.157440677285194,0.0,0.100744463503361,0.423858374357224,0.0,37.2999992370605,0.0,0.640151858329773,0.0,0.0,0.0,2.0257134437561,0.0,2.22222232818604,1.73519885540009,0.0,0.560031235218048,3.0,0.0,0.666666686534882,22.9744453430176,0.332954734563828,1.0,19.0400009155273,1.0,-0.10978115350008
-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%2C16-17H2,0.0481125228106976,22.2358455657959,1.29484522342682,0.368390560150146,-0.0463068820536137,1.36088800430298,0.0321035832166672,0.729695737361908,0.116352938115597,52.0400009155273,15.8385400772095,0.660817742347717,-0.00403363490477204,0.0,0.0,5.89441823959351,1.0,5.76000022888184,4.70290756225586,0.0,3.19262623786926,3.48444437980652,2.00318169593811,1.35105729103088,33.1454849243164,0.0922558382153511,0.0,628.039978027344,0.0,-0.0219810679554939
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,3.69235849380493,0.0,0.0,0.0038868214469403,0.0,0.0,0.258198887109756,0.0,29.2600002288818,0.0,0.944438815116882,0.0,0.0,0.0,1.15262603759766,0.0,1.33333337306976,0.963611364364624,1.0,0.0,,0.0,0.577350258827209,4.71997594833374,0.0596734099090099,0.0,109.019996643066,0.0,-0.0337235257029533
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,9.6923589706421,0.0,0.0,-0.0337733179330826,0.0,0.00616881065070629,0.0,0.0,24.0599994659424,0.0,0.666619539260864,0.00406665913760662,0.0,0.0,4.37132024765015,4.0,9.0,2.56066012382507,0.0,1.43566012382507,9.14285755157471,0.70710676908493,0.0,10.7199764251709,0.0592663437128067,0.0,751.02001953125,0.0,-0.00691558886319399
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0598527938127518,14.1661853790283,0.496011286973953,0.190371423959732,-0.00247413129545748,0.580187559127808,-0.00018102556350641,0.262891709804535,0.0459639020264149,26.0200004577637,11.7084808349609,0.870211005210876,-6.58309363643639e-06,0.0,0.0,4.2707257270813,0.0,4.48148155212402,2.98803377151489,0.0,2.01780605316162,2.47933888435364,1.30617260932922,0.622008442878723,13.3599882125854,0.0153829231858253,0.0,469.010009765625,0.0,-0.00502963876351714
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,9.85521221160889,0.595170080661774,0.0,-0.0685682073235512,0.0,0.0419334247708321,0.524890661239624,0.0,0.0,1.0,0.375256448984146,0.0,0.0,0.0,2.51933932304382,0.0,2.25,2.13103771209717,0.0,1.04978132247925,4.0,0.0,0.40824830532074,28.1382598876953,0.152642473578453,0.0,29.0300006866455,0.0,-0.0496864542365074
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,10.2458248138428,0.182246178388596,0.0,0.029028968885541,0.207735031843185,-0.0205108150839806,0.100000001490116,0.0,32.6699981689453,0.0,0.453041195869446,-0.00502320751547813,1.0,0.0,3.51502966880798,4.0,3.92000007629395,2.44952630996704,1.0,1.69792556762695,2.38016533851624,1.13564145565033,0.20412415266037,10.4944448471069,0.058386106044054,0.0,369.029998779297,1.0,-0.0322696194052696
-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%29,0.0240562614053488,23.660737991333,0.721770942211151,0.164266422390938,-0.0132272681221366,0.714346528053284,0.0804787576198578,0.645370423793793,0.0375895611941814,62.0499992370605,12.0373210906982,0.855553448200226,-0.0860458984971046,0.0,2.45879077911377,7.77417659759521,4.0,11.5226335525513,5.65660810470581,0.0,3.23043608665466,9.03686046600342,1.99568200111389,1.30341649055481,24.6833953857422,0.370870351791382,2.0,1939.0400390625,0.0,-0.201298296451569
-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%2C1-4H3,0.0555555559694767,20.9971122741699,1.37668943405151,0.214076176285744,0.0193568989634514,1.26497995853424,0.0122478641569614,0.831987082958221,0.0641289129853249,6.48000001907349,14.3116302490234,0.635734438896179,0.00971546303480864,0.0,3.11060929298401,6.58590936660767,1.0,7.13580226898193,5.29852533340454,2.0,3.31372451782227,4.5,2.0595850944519,1.40824830532074,19.7199764251709,0.166427701711655,0.0,1422.02001953125,0.0,-0.112346433103085
-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%29,0.125863581895828,103.401390075684,4.7367959022522,0.937020421028137,-0.0484974086284637,5.80765914916992,-0.193183839321136,2.83245873451233,0.275738030672073,426.420013427734,37.7282447814941,0.955862402915955,-0.0436845421791077,0.0,0.0,18.6347312927246,0.0,17.8752002716064,15.2974863052368,0.0,10.2356443405151,10.52734375,7.05727195739746,8.81057643890381,97.0624465942383,1.35550630092621,6.0,4263.259765625,10.0,-0.485535621643066
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,7.90347480773926,0.0,0.0,0.0113530382514,0.0,-0.0365978591144085,0.0,0.0,0.0,0.0,0.922166585922241,0.0198230687528849,0.0,0.0,2.19801902770996,0.0,4.0,1.0765768289566,0.0,0.534522473812103,4.0,0.303045749664307,0.0,20.4255065917969,0.0772592276334763,0.0,44.0200004577637,0.0,-0.0332078598439693
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,12.8069496154785,1.54629719257355,0.0,-0.0749565586447716,0.584445416927338,0.0526746362447739,2.09263730049133,0.0,0.0,0.0,0.600801587104797,0.0,0.0,0.0,2.85617733001709,0.0,1.63265311717987,3.53213882446289,0.0,1.36370599269867,5.33333349227905,0.0,1.56066012382507,36.8510131835938,0.190266981720924,0.0,19.0400009155273,0.0,-0.0728515684604645
-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%29,0.0645284727215767,24.9331035614014,0.543943524360657,0.165963649749756,0.0281930826604366,0.640296638011932,0.115501619875431,0.504339337348938,0.0581285208463669,107.589996337891,5.5662636756897,0.540166974067688,-0.260361552238464,1.21644043922424,0.0,6.50804281234741,4.0,9.20918369293213,4.6284875869751,1.0,2.70034766197205,9.58579921722412,1.7373263835907,2.66583180427551,28.4405288696289,0.617892742156982,1.0,1180.09997558594,0.0,-0.349193751811981
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,8.16618537902832,0.303561210632324,0.16666667163372,-0.0038037549238652,0.239411175251007,-0.000120649856398813,0.262891709804535,0.0438152849674225,26.0200004577637,5.65685415267944,0.536174178123474,0.00435938173905015,0.0,1.0,2.61004233360291,0.0,2.51999998092651,1.91068363189697,,1.07735025882721,1.79999995231628,0.566452920436859,0.577350258827209,8.35998821258545,0.0168173983693123,,233.009994506836,,-0.00572856608778238
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,6.16246128082275,0.0263523142784834,0.0,0.109469585120678,0.0186339002102613,-0.0193323809653521,0.0456435456871986,0.0,53.310001373291,0.5,0.881711483001709,-0.00667327595874667,0.0,0.333333343267441,1.3216814994812,0.0,3.20000004768372,0.589670360088348,0.0,0.194963529706001,5.33333349227905,0.0789344683289528,0.40824830532074,7.90892601013184,0.231235846877098,1.0,70.0299987792969,0.0,-0.199081853032112
-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,0.0518340393900871,24.8407764434814,0.91360330581665,0.291233360767365,-0.0544153526425362,1.06673061847687,0.0108154136687517,0.591416001319885,0.0881382301449776,43.3699989318848,13.0106897354126,0.965000927448273,-0.0737953186035156,0.0,0.0,5.69029808044434,0.0,6.43787002563477,4.27145290374756,0.0,2.69974112510681,3.99583768844604,1.76791286468506,1.39516818523407,36.1089019775391,0.232480511069298,0.0,370.059997558594,2.0,-0.0574504658579826
-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%29,0.0801875367760658,22.8280372619629,1.17085099220276,0.40759339928627,0.0462476462125778,1.62696886062622,-0.00252450932748616,0.578846037387848,0.118465080857277,121.839996337891,8.4934778213501,0.8958380818367,0.0320469290018082,0.0,0.0,6.18140935897827,2.0,5.78000020980835,4.7612886428833,0.0,3.44855713844299,2.88000011444092,2.51151442527771,1.36557853221893,21.5199165344238,0.331382423639297,0.0,1102.06994628906,0.0,-0.218105524778366
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,5.90347480773926,0.0,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.0,0.0,0.617235898971558,0.0,0.0,0.0,1.60356748104095,0.0,2.0,0.909137308597565,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.104592353105545,0.0,10.0200004577637,0.0,-0.0697282329201698
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,5.66418409347534,0.61237245798111,0.0,-0.0128095149993896,0.20412415266037,0.0154554387554526,1.11237239837646,0.0,9.22999954223633,0.0,0.607770144939423,0.0,0.0,0.0,2.11237239837646,0.0,1.63265311717987,2.31649661064148,0.0,0.61237245798111,5.33333349227905,0.0,1.56066012382507,6.77446889877319,0.168171614408493,0.0,259.010009765625,0.0,-0.0867317318916321
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,7.99627590179443,0.0,0.0,-0.0998470187187195,0.0,0.111926056444645,0.0,0.0,29.4599990844727,0.0,0.956603944301605,-0.023603105917573,0.0,0.0,3.10068488121033,2.0,7.0,1.68953263759613,0.0,0.877853214740753,7.19999980926514,0.413011431694031,0.0,9.54893779754639,0.269802421331406,1.0,385.019989013672,0.0,-0.116315901279449
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.0,11.1906356811523,0.113807119429111,0.0,-0.0325556173920631,0.0743570029735565,0.0491257160902023,0.115470051765442,0.0,32.6699981689453,0.0,0.92537635564804,-0.00329730822704732,1.0,0.0,4.0146689414978,4.0,8.10000038146973,2.47290444374084,1.0,1.35311305522919,7.90123462677002,0.699366331100464,0.288675129413605,12.4944448471069,0.242558270692825,0.0,566.030029296875,1.0,-0.122599929571152
-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%2C1-2H3,0.0481125228106976,20.660737991333,0.945359408855438,0.310875236988068,-0.0531510189175606,1.10783922672272,0.0924159958958626,0.451184451580048,0.0714758932590485,70.5,15.0080585479736,0.787654519081116,-0.0247300174087286,0.0,2.7623987197876,5.52816295623779,0.0,6.43787002563477,3.91345882415771,0.0,2.800288438797,3.32179927825928,1.78141415119171,1.13807117938995,20.268913269043,0.340085357427597,0.0,919.039978027344,0.0,-0.178155511617661
-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%29,0.219020053744316,17.3294811248779,1.14936113357544,0.648104131221771,0.0858691334724426,1.88137233257294,-0.0481136068701744,0.47747141122818,0.315344512462616,53.7000007629395,8.9062271118164,0.675110638141632,0.00713324500247836,1.0,0.0,5.70203447341919,6.0,3.53875231742859,4.62896919250488,1.0,3.7165515422821,1.546875,3.01035833358765,0.894173979759216,15.4399518966675,0.229221642017365,0.0,974.039978027344,0.0,-0.166599407792091
-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%2C3-4H2,0.184332758188248,27.6350154876709,2.3341372013092,0.615596115589142,0.0984530672430992,3.6075336933136,-0.0228299684822559,3.56898164749146,0.278502225875854,62.6800003051758,6.87156677246094,0.860360383987427,-0.199142158031464,0.0,0.0,6.59340715408325,2.0,4.34911251068115,7.77732419967651,1.0,4.03246784210205,2.48828125,3.24216198921204,2.35380864143372,47.1749382019043,0.43500217795372,0.0,385.070007324219,2.0,-0.228622242808342
-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%29,0.107108667492867,29.0190601348877,0.806065320968628,0.464041620492935,-0.133136212825775,0.953585743904114,0.298081129789352,0.520062506198883,0.111772589385509,132.679992675781,5.87101554870605,,-0.279452115297318,0.338061690330505,0.0,5.70082187652588,4.0,6.40582704544067,4.18003606796265,0.0,2.70586347579956,4.25,1.82236266136169,2.60760712623596,34.8117256164551,0.809455096721649,1.0,245.110000610352,2.0,-0.431308269500732
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,4.66418409347534,0.0,0.0,0.00201055174693465,0.0,-0.0898998230695724,0.0,0.0,37.2999992370605,0.0,0.699970722198486,0.0534497611224651,0.0,0.0,1.16056776046753,0.0,4.0,0.477604061365128,0.0,0.164633721113205,4.0,0.0351364202797413,0.0,6.54893827438354,0.203314870595932,1.0,44.0200004577637,1.0,-0.0672179237008095
-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%2C3H2,0.845332324504852,32.7104225158691,9.48432064056396,2.74808025360107,-0.103815689682961,16.9049129486084,-0.12751305103302,2.75688409805298,2.54049110412598,0.0,7.7707200050354,0.617395460605621,0.0828616917133331,0.0,0.0,8.04552745819092,2.0,2.86127543449402,8.9014196395874,0.0,9.41585636138916,0.855424344539642,7.61427307128906,2.68646693229675,64.2765197753906,0.254131346940994,0.0,535.059997558594,0.0,-0.00357348960824311
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.0518340393900871,12.1661853790283,0.53222930431366,0.27130451798439,-0.00231681833975017,0.707068979740143,-0.000261715904343873,0.238835453987122,0.0715930610895157,26.0200004577637,10.127366065979,0.836879849433899,-1.1134013220726e-05,0.0,0.0,3.61004233360291,0.0,3.1640625,2.56837558746338,0.0,1.82336151599884,1.451247215271,1.25046277046204,0.538451671600342,11.3599882125854,0.0153520172461867,0.0,331.010009765625,0.0,-0.00508630461990833
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0277777779847383,8.66418361663818,0.172132596373558,0.16666667163372,-0.00534715643152595,0.135756701231003,-0.00383768999017775,0.149071201682091,0.0248451996594667,40.4599990844727,5.65685415267944,0.637303650379181,-0.0499259009957314,0.0,0.0,2.2685809135437,0.0,2.51999998092651,1.51639783382416,0.0,0.849709272384644,1.79999995231628,0.452632397413254,0.577350258827209,9.54893779754639,0.110546119511127,2.0,140.020004272461,0.0,-0.0325078591704369
-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%2C9-10H2,0.0909108966588974,24.6889133453369,1.39484524726868,0.549626410007477,0.00305889965966344,1.99653136730194,0.148666232824326,0.58117014169693,0.164997741580009,40.6199989318848,18.7522296905518,0.766044318675995,-0.178984403610229,0.0,0.0,6.54972457885742,0.0,5.32525968551636,5.03989744186401,2.0,3.89605355262756,2.20320010185242,2.86801719665527,1.26256453990936,22.268913269043,0.355355232954025,0.0,845.039978027344,2.0,-0.201447501778603
-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%29,0.0,54.8117485046387,2.86808753013611,0.0,0.217532187700272,3.33178734779358,0.176066890358925,1.8962630033493,0.0,288.510009765625,35.7020988464355,0.97083479166031,-1.26083564758301,0.0,8.43891620635986,17.3447036743164,20.0,27.5625,13.6074419021606,0.0,8.61160182952881,24.1229667663574,5.67879629135132,4.36735963821411,61.9770240783691,1.58742237091064,7.0,9214.16015625,6.0,-0.684777438640594
-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%29,0.0248451996594667,14.6889133453369,0.303659737110138,0.0589255653321743,-0.0339791215956211,0.273624956607819,0.119460359215736,0.234364375472069,0.0124225998297334,74.5800018310547,4.49915361404419,0.549196600914001,-0.20066311955452,0.0,1.10520946979523,3.63535928726196,0.0,5.671875,2.33583331108093,0.0,1.26175963878632,4.15224933624268,0.699512898921967,0.810617208480835,15.6289024353027,0.332107037305832,1.0,328.049987792969,1.0,-0.150284215807915
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,13.169939994812,0.251847326755524,0.0,-0.0597582273185253,0.199702873826027,0.0223692487925291,0.170555755496025,0.0,88.620002746582,2.40685200691223,0.784647762775421,-0.0409503616392612,0.0,0.365148365497589,4.39714527130127,2.0,5.76000022888184,3.32417607307434,0.0,2.02714014053345,5.53086423873901,1.18738877773285,0.569035589694977,18.036678314209,0.267620921134949,1.0,394.040008544922,1.0,-0.100243918597698
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0500000007450581,8.24582481384277,0.182246178388596,0.102062076330185,0.032451119273901,0.207735031843185,-0.0246056914329529,0.100000001490116,0.020412415266037,32.6699981689453,0.0,0.644001483917236,-0.00552362622693181,1.0,0.0,2.51502966880798,2.0,2.34375,1.74241960048676,1.0,1.19792556762695,1.1851851940155,0.782087981700897,0.20412415266037,8.49444484710693,0.0585289783775806,0.0,183.029998779297,1.0,-0.0315862894058228
-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%2C1-6H3,0.41952982544899,40.6492881774902,5.51024580001831,2.04843640327454,0.0353431180119514,9.03449058532715,-0.0454044379293919,2.44982624053955,1.01448142528534,120.889999389648,13.6559495925903,0.755970478057861,-0.0120392255485058,0.0,11.6616764068604,11.5360136032104,7.0,9.14149856567383,10.5061006546021,0.0,7.8575611114502,4.08163261413574,6.18275213241577,3.92104625701904,39.9702224731445,1.25618600845337,1.0,3844.09008789062,3.0,-0.612041234970093
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.0144337564706802,10.9107103347778,0.194138810038567,0.20412415266037,0.0815199613571167,0.152373015880585,-0.0327853038907051,0.149275839328766,0.0183653924614191,66.2399978637695,1.88988161087036,0.56568706035614,-0.0322672575712204,0.0,0.0,2.10389018058777,0.0,2.72222232818604,1.34154677391052,0.0,0.712881088256836,1.70414197444916,0.349135011434555,0.760079681873322,12.7709579467773,0.370135307312012,2.0,72.0500030517578,0.0,-0.230811432003975
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,4.83597040176392,0.0,0.0,-0.00635908078402281,0.0,0.0,0.335410207509995,0.0,62.6500015258789,0.0,0.857484340667725,0.0,0.0,1.0,1.42082035541534,0.0,1.33333337306976,1.25623059272766,0.0,0.0,,0.0,0.577350258827209,10.4877414703369,0.0396737493574619,0.0,52.0200004577637,0.0,-0.0134777948260307
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,29.5924949645996,0.290619105100632,0.0,0.420245885848999,0.3820461332798,-0.0550851002335548,0.182665541768074,0.0,54.5699996948242,0.0,0.726197719573975,-0.495197027921677,0.0,0.0,5.86736965179443,0.0,8.31999969482422,3.56560683250427,0.0,1.8172310590744,7.03999996185303,1.13718342781067,0.926776707172394,45.8865509033203,0.72691822052002,0.0,443.079986572266,1.0,-0.600496709346771
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0320750139653683,8.0,0.253933906555176,0.0721687823534012,-0.000278649618849158,0.253933906555176,-4.63812102680095e-05,0.117851130664349,0.0226804614067078,0.0,3.96540641784668,0.843566119670868,-2.44767352342024e-06,0.0,0.5,2.97134375572205,1.0,3.11111116409302,1.83915197849274,,1.25107300281525,1.79999995231628,0.713712811470032,0.20412415266037,8.0,0.00121357454918325,,268.0,,-0.000279268540907651
-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%29,0.160207107663155,17.8309268951416,1.39522325992584,0.667927622795105,0.0525456219911575,1.92890560626984,-0.041881013661623,0.632979512214661,0.256880134344101,,10.8201303482056,0.846901714801788,0.0148289557546377,0.0,2.14426136016846,5.45923089981079,1.0,3.78559994697571,4.51051473617554,0.0,3.4849259853363,1.6457142829895,2.60773539543152,1.07690334320068,16.079963684082,0.128570348024368,0.0,814.030029296875,0.0,-0.0837952494621277
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0,6.99655437469482,0.0816496610641479,0.0,0.124365128576756,0.0471249334514141,-0.0796011835336685,0.0577350258827209,0.0,52.8199996948242,1.41421353816986,0.757160186767578,0.0245409421622753,0.0,0.5,1.77659249305725,0.0,4.16666650772095,0.861858248710632,0.0,0.415282636880875,3.83999991416931,0.136997327208519,0.288675129413605,8.90892601013184,0.252474099397659,2.0,127.029998779297,0.0,-0.194807887077332
-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%29,0.111281804740429,22.1354160308838,0.661933183670044,0.499262422323227,-0.0423004776239395,0.826438367366791,0.155019819736481,0.35037836432457,0.119003258645535,138.139999389648,5.69378614425659,,-0.122808493673801,0.338061690330505,0.0,4.75172996520996,4.0,4.88842964172363,3.43533277511597,0.0,2.42537569999695,2.57142853736877,1.62788236141205,1.03745746612549,24.89111328125,0.369802713394165,0.0,274.079986572266,2.0,-0.196324601769447
-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%29,0.0445750132203102,19.6610164642334,1.46950852870941,0.25716707110405,0.26962611079216,2.1247763633728,-0.326041221618652,0.551823198795319,0.0474097840487957,82.25,7.5181999206543,0.65050858259201,0.146636709570885,0.0,1.17348229885101,5.26710891723633,1.0,5.32544374465942,3.77830338478088,,2.96345019340515,2.29072308540344,1.9982715845108,1.29103946685791,20.0433826446533,0.415953427553177,,628.049987792969,,-0.294875830411911
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0166666675359011,10.666618347168,0.20674255490303,0.16666667163372,0.126476287841797,0.235394597053528,-0.108617559075356,0.191899105906487,0.0298142395913601,84.8099975585938,2.14913988113403,0.558733403682709,0.037992499768734,0.0,0.0,2.44545483589172,0.0,2.51999998092651,1.61483955383301,0.0,0.843632221221924,1.79999995231628,0.508315861225128,0.577350258827209,15.6221981048584,0.217491880059242,1.0,88.0400009155273,0.0,-0.164597168564796
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,5.24582433700562,0.0816496610641479,0.0,0.0393256060779095,0.0,-0.0309791192412376,0.200000002980232,0.0,32.6699981689453,0.0,0.953506112098694,0.0,1.0,0.0,1.27700138092041,0.0,2.25,0.928863227367401,1.0,0.163299322128296,4.0,0.0,0.40824830532074,6.49444532394409,0.0653609186410904,0.0,80.0299987792969,1.0,-0.041026946157217
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.0555555559694767,15.7479705810547,0.568750560283661,0.262891709804535,-0.0131976027041674,0.630112171173096,-0.00098565744701773,0.325885802507401,0.0543142966926098,26.0200004577637,14.0599384307861,0.833300173282623,0.000252282421570271,0.0,0.0,4.37039184570312,0.0,4.67999982833862,3.12890148162842,0.0,2.08823871612549,2.75,1.31790840625763,0.910683631896973,15.8620319366455,0.0788629651069641,0.0,443.019989013672,0.0,-0.0251874234527349
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,10.0761938095093,0.203561648726463,0.0,0.0570121109485626,0.151606187224388,-0.0194794684648514,0.120710678398609,0.0,96.9800033569336,0.81649661064148,0.612038195133209,-0.117917880415916,1.0,0.0,2.21224331855774,0.0,4.83950614929199,1.25200533866882,1.0,0.654852211475372,3.55555558204651,0.280117720365524,0.5,12.4033708572388,0.255220711231232,2.0,153.059997558594,1.0,-0.131692856550217
-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%2C1H3,0.354475796222687,67.7966156005859,4.69099283218384,1.0843780040741,-0.144418656826019,7.32278966903687,0.248974069952965,1.99965810775757,0.58070033788681,59.0800018310547,50.0928421020508,0.575157761573792,-0.00975794065743685,0.0,2.35258316993713,20.2708759307861,7.0,19.921875,15.5329427719116,2.0,11.5764141082764,10.3105802536011,9.00854682922363,3.38625907897949,86.6688690185547,0.884966492652893,0.0,7957.10009765625,2.0,-0.446674942970276
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0240562614053488,11.1179227828979,0.621993899345398,0.20412415266037,0.000542697729542851,0.6297926902771,0.00158269691746682,0.416653126478195,0.0652223899960518,26.0200004577637,5.85380077362061,0.60796070098877,-0.0211084634065628,0.0,1.65096366405487,3.09365582466125,0.0,2.72222232818604,2.43734574317932,0.0,1.46694386005402,1.70414197444916,0.865769684314728,0.760079681873322,17.0727424621582,0.0411603711545467,0.0,217.020004272461,0.0,-0.0146500105038285
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,12.5193958282471,1.19230616092682,0.0,-0.170003339648247,0.376418590545654,0.119563356041908,1.90012776851654,0.0,40.4599990844727,0.0,0.691291034221649,0.0,0.0,0.0,2.5059130191803,0.0,1.85185182094574,3.28422093391418,0.0,0.878310084342957,2.66666674613953,0.0,1.65470051765442,31.687198638916,0.341715097427368,2.0,39.0499992370605,0.0,-0.120417557656765
-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%2C1-2H3,0.020833333954215,37.5442314147949,1.72501111030579,0.198741674423218,0.544003784656525,1.88407516479492,-0.2851822078228,0.804750144481659,0.0812850072979927,54.5699996948242,8.04132747650146,0.777140259742737,-0.0866011530160904,0.0,1.71603500843048,6.66548347473145,0.0,7.13580226898193,5.01549291610718,0.0,3.59411907196045,4.23140478134155,2.09565162658691,1.93663287162781,58.5993041992188,0.666208922863007,0.0,442.089996337891,1.0,-0.596909403800964
-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%29,0.172115340828896,19.3642997741699,0.96927696466446,0.359116762876511,0.0515047647058964,1.34551644325256,-0.00813751015812159,0.471288859844208,0.193159401416779,105.199996948242,9.28654956817627,0.613473117351532,0.00181239494122565,0.0,0.0,5.53479862213135,1.0,4.67999982833862,4.40403032302856,0.0,3.40361046791077,2.53439998626709,2.51868653297424,0.826132595539093,21.5677051544189,0.133217498660088,0.0,659.049987792969,0.0,-0.104584738612175
-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%2C1-6H3,0.277948379516602,55.1443977355957,4.12657165527344,1.11555051803589,0.0111943371593952,6.64595460891724,0.250449061393738,1.58789002895355,0.577194035053253,0.0,35.1200637817383,0.817197859287262,-0.383525460958481,0.333333343267441,13.6887922286987,15.1527910232544,7.0,14.6319446563721,12.0831289291382,1.0,10.2356986999512,6.43681001663208,8.27141380310059,2.90588569641113,51.6901969909668,1.4899822473526,0.0,6389.10986328125,2.0,-0.841692209243774
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0,7.49827718734741,0.0559016987681389,0.0,0.000452595413662493,0.0395284704864025,-0.00252193049527705,0.079056940972805,0.0,44.0800018310547,1.80720400810242,0.83133739233017,-0.000145136742503382,0.0,0.200000002980232,3.03426694869995,4.0,5.14285707473755,1.90380072593689,0.0,1.01713347434998,7.19999980926514,0.542445302009583,0.40824830532074,9.13445663452148,0.0949502065777779,1.0,344.019989013672,0.0,-0.0452564880251884
-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%29,0.0902296081185341,24.6336917877197,0.790458083152771,0.464041620492935,-0.0529475137591362,1.01033639907837,0.153337508440018,0.508303105831146,0.106034249067307,145.570007324219,3.71151256561279,0.971990525722504,-0.142097905278206,0.504717230796814,1.34123075008392,5.20046615600586,0.0,5.76000022888184,3.89977025985718,0.0,2.48601484298706,3.48444437980652,1.76368987560272,1.44570577144623,27.6655807495117,0.401251345872879,1.0,353.089996337891,2.0,-0.198841705918312
-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%29,0.349779695272446,31.3289241790771,5.50656652450562,0.976046919822693,0.0461323522031307,9.32795143127441,0.0033370282035321,3.14041566848755,0.762946903705597,,18.9452610015869,0.819828033447266,-0.01325399056077,0.0,6.84682464599609,10.7917537689209,7.0,6.76801347732544,10.9718980789185,0.0,8.36875534057617,3.33615493774414,7.11162328720093,4.10454368591309,29.268913269043,0.292664676904678,2.0,3654.0400390625,0.0,-0.180202081799507
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,7.74410200119019,0.207906872034073,0.0,0.099287636578083,0.0477985441684723,-0.0974544435739517,0.150000005960464,0.0,76.75,0.0,0.680088698863983,0.0330864191055298,1.0,0.5,1.52700138092041,0.0,3.06122446060181,0.928863227367401,1.0,0.428999245166779,2.66666674613953,0.0386698320508003,0.569035589694977,9.62890243530273,0.161995515227318,1.0,79.0500030517578,1.0,-0.115917377173901
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.0320750139653683,9.52617359161377,0.19500832259655,0.0721687823534012,-0.00318166660144925,0.219913199543953,0.000596473691985011,0.117851130664349,0.0226804614067078,38.0499992370605,3.96540641784668,0.781338095664978,0.000170527986483648,0.0,0.0,2.90646553039551,0.0,3.92000007629395,1.86649942398071,0.0,1.14901089668274,2.38016533851624,0.713712811470032,0.20412415266037,9.7199764251709,0.0308699980378151,0.0,289.019989013672,0.0,-0.0130338985472918
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0532932952046394,12.9962759017944,0.441986858844757,0.282117545604706,0.0529459789395332,0.569400668144226,-0.0294161457568407,0.219913199543953,0.0708615332841873,26.2999992370605,8.44211196899414,0.860635697841644,-0.00431009288877249,0.0,0.0,3.64682960510254,2.0,3.1640625,2.58179330825806,0.0,1.79486393928528,1.60000002384186,1.22033607959747,0.622008442878723,12.5489377975464,0.244870468974113,0.0,290.019989013672,1.0,-0.141916289925575
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,0.484106153249741,0.0,0.0,0.0,1.07735025882721,0.0,0.222222223877907,0.61237245798111,0.0,0.0,0.0,0.0,0.0,3.77446913719177,0.181732878088951,0.0,43.0099983215332,0.0,-0.0908664390444756
-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%29,0.151780605316162,18.8309268951416,1.81319415569305,0.722711324691772,0.00576782831922174,2.75430274009705,-0.0591857060790062,0.753454327583313,0.310428500175476,,8.77423095703125,0.672187089920044,0.0498686246573925,0.0,5.373779296875,5.88675117492676,2.0,4.03292179107666,4.91851806640625,0.0,3.9448356628418,1.67521369457245,3.04431939125061,1.21379792690277,17.079963684082,0.133231282234192,0.0,985.030029296875,0.0,-0.0559592358767986
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.0573895946145058,14.937858581543,0.460541039705276,0.301472395658493,0.0233525708317757,0.51336658000946,-0.028472488746047,0.240902841091156,0.0598532035946846,71.5999984741211,6.89817905426025,0.750783562660217,-0.0242329686880112,0.447213590145111,0.0,3.29040050506592,0.0,3.3950617313385,2.30379605293274,0.0,1.56345641613007,1.70132327079773,0.991229474544525,0.833333313465118,14.6289024353027,0.161649778485298,0.0,268.049987792969,2.0,-0.0760016813874245
-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%29,0.0809129029512405,21.7924003601074,0.511464953422546,0.523541152477264,-0.0456277653574944,0.549318671226501,0.116700418293476,0.340259999036789,0.0591005310416222,124.220001220703,5.89347696304321,0.520375847816467,0.053083460777998,1.33748066425323,0.0,4.42289352416992,0.0,5.76000022888184,3.04593586921692,1.0,1.85359787940979,3.48444437980652,1.13159239292145,1.39516818523407,22.3122978210449,0.577361583709717,1.0,304.089996337891,3.0,-0.307927548885345
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0277777779847383,8.33237075805664,0.288675129413605,0.16666667163372,-0.0167579539120197,0.222222223877907,0.007046930026263,0.16666667163372,0.0320750139653683,52.0400009155273,4.29827976226807,0.48931673169136,-0.000226993244723417,0.0,0.0,2.40470051765442,0.0,2.51999998092651,1.62891709804535,0.0,0.996011316776276,1.48760330677032,0.51089733839035,0.471404522657394,8.7199764251709,0.0339698940515518,0.0,200.020004272461,0.0,-0.007046930026263
-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,0.685173511505127,32.6621627807617,9.21094512939453,2.36799788475037,-0.0841009095311165,16.0753898620605,-0.153267174959183,2.70293641090393,2.18948459625244,0.0,4.47979211807251,0.558619022369385,0.0142642995342612,0.0,0.0,7.55035066604614,2.0,2.93877553939819,8.28638744354248,0.0,8.60579872131348,0.900890529155731,6.59653854370117,2.61046195030212,70.9892730712891,0.302197933197021,0.0,304.070007324219,0.0,-0.00938520021736622
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0277777779847383,8.66418361663818,0.157134845852852,0.16666667163372,-0.0126350112259388,0.123928338289261,-0.0102426623925567,0.136082768440247,0.0226804614067078,34.1399993896484,5.65685415267944,0.34544774889946,-0.112593859434128,0.0,0.0,2.2296154499054,0.0,2.51999998092651,1.47140455245972,0.0,0.823732376098633,1.79999995231628,0.439643979072571,0.577350258827209,9.54893779754639,0.250457733869553,0.0,88.0199966430664,2.0,-0.0724458023905754
-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%29,0.0544982254505157,22.0997619628906,0.611194312572479,0.339345902204514,-0.0121598290279508,0.706646740436554,0.0113497218117118,0.345009863376617,0.0521887913346291,116.180000305176,10.751633644104,,-0.0880708992481232,0.0,0.0,4.8538122177124,6.0,6.43787002563477,3.31703281402588,0.0,2.12089276313782,3.75,1.34816884994507,1.34020686149597,22.592321395874,0.514703989028931,1.0,423.070007324219,2.0,-0.246210396289825
-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%2C1-4H3,0.0555555559694767,22.3292026519775,1.44834876060486,0.19245009124279,0.00506332656368613,1.33704519271851,0.0119398981332779,0.813982486724854,0.0526229776442051,23.5499992370605,15.6241292953491,0.84688013792038,-0.0134408306330442,0.0,3.77033662796021,6.58292675018311,0.0,7.31985712051392,5.21172666549683,2.0,3.29178237915039,4.25,1.98856115341187,1.52578341960907,21.4944458007812,0.287030309438705,0.0,1301.03002929688,1.0,-0.150323867797852
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,6.90347480773926,0.0,0.0,-0.0497880317270756,0.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.602510631084442,0.0,0.0,0.0,2.10356736183167,0.0,3.0,1.13389337062836,0.0,0.642857134342194,4.0,0.0,0.0,19.4255065917969,0.0995760634541512,0.0,37.0200004577637,0.0,-0.0248940158635378
-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%29,0.0,14.4911079406738,0.323773354291916,0.0,-0.24138905107975,0.44395050406456,0.63241720199585,0.351763039827347,0.0,115.139999389648,4.32674884796143,0.74160635471344,-0.122904643416405,0.0,0.0,3.29253625869751,0.0,6.45333337783813,2.32637763023376,1.0,1.07660162448883,8.33333301544189,0.741566359996796,1.42886900901794,18.0068016052246,0.722767889499664,3.0,285.070007324219,3.0,-0.352232396602631
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,13.0451154708862,0.220595866441727,0.0,0.0677378922700882,0.213745668530464,-0.172220125794411,0.133956387639046,0.0,102.690002441406,0.5,0.791361570358276,0.143867969512939,2.14913988113403,0.333333343267441,2.73198962211609,0.0,5.625,1.48786413669586,1.0,0.77624100446701,3.78698229789734,0.390444695949554,0.705118358135223,15.1233472824097,0.177179396152496,0.0,179.080001831055,3.0,-0.0908701494336128
-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%2C1-2H3,0.0920138880610466,23.0,1.8180285692215,0.520005404949188,-8.28950287541375e-05,2.85303997993469,-3.76299794879742e-06,0.684508442878723,0.168719559907913,0.0,25.0513782501221,0.866748809814453,-0.00137532560620457,0.0,6.1032543182373,7.06538391113281,0.0,5.32525968551636,5.50484275817871,0.0,4.44310855865479,2.11764717102051,3.40493202209473,1.20700895786285,20.0,0.0029164245352149,0.0,1141.0,0.0,-0.00094164244364947
-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%29,0.152777776122093,21.1112442016602,0.907746195793152,0.260491460561752,0.0397389568388462,1.20815372467041,-0.0335560068488121,0.463183611631393,0.131878897547722,,9.28654956817627,0.904299914836884,0.0131756281480193,0.16666667163372,0.0,5.37411880493164,1.0,4.88842964172363,4.21595048904419,0.0,3.11246466636658,2.76543211936951,2.25085806846619,1.12200844287872,23.7566547393799,0.160057216882706,0.0,415.059997558594,2.0,-0.0828894302248955
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0240562614053488,12.439302444458,0.607304692268372,0.175366476178169,-0.00794222764670849,0.487679213285446,-0.027372021228075,0.33947429060936,0.0487034358084202,60.1599998474121,5.85380077362061,0.546959459781647,-0.0208770800381899,0.0,1.5,3.11546421051025,0.0,3.59999990463257,2.29800081253052,0.0,1.47363948822021,2.21453285217285,0.74143785238266,0.971404492855072,13.2689142227173,0.0742227435112,0.0,251.039993286133,2.0,-0.00237060966901481
-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%29,0.143923744559288,33.1943588256836,1.90072429180145,0.610585689544678,-0.235563352704048,2.96248936653137,0.53844028711319,1.08959853649139,0.203078404068947,,7.12982368469238,0.900347709655762,-0.272719651460648,0.0,4.53883028030396,7.39734792709351,2.0,6.62993574142456,6.01187753677368,3.0,4.07824754714966,3.85484838485718,3.02610349655151,2.76260161399841,31.3055934906006,0.556128084659576,1.0,1261.07995605469,3.0,-0.26501190662384
-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%2C1-6H2,0.0,63.6533355712891,4.32536792755127,0.0,0.415919959545135,2.17406964302063,-0.225339785218239,1.88350570201874,0.0,54.5699996948242,5.5027928352356,0.750188767910004,-0.120746485888958,0.0,0.0,11.9793787002563,3.0,10.6875,9.83447360992432,0.0,8.80783653259277,9.5625,2.1695032119751,1.79280209541321,288.296844482422,0.775110244750977,0.0,776.109985351562,1.0,-0.584031879901886
-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%29,0.0320750139653683,19.3249225616455,0.596261382102966,0.0589255653321743,0.238688826560974,0.661472856998444,-0.103510238230228,0.331849694252014,0.0185185186564922,106.620002746582,9.42196369171143,0.777906477451324,0.146987944841385,0.0,0.0,4.94866752624512,0.0,8.16326522827148,3.33992052078247,0.0,2.11344957351685,6.47933864593506,1.32482039928436,1.14982986450195,20.8178520202637,0.51091593503952,2.0,689.059997558594,0.0,-0.420172512531281
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,4.52617311477661,0.0,0.0,-0.00259791756980121,0.0,0.00047824697685428,0.0,0.0,38.0499992370605,0.0,0.734574615955353,6.77801217534579e-05,0.0,0.0,1.45872509479523,0.0,4.0,0.696923434734344,0.0,0.262188702821732,4.0,0.0833333358168602,0.0,5.71997594833374,0.0308170355856419,0.0,124.019996643066,0.0,-0.0133566269651055
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0555555559694767,18.7821063995361,0.554505228996277,0.284517794847488,-0.013026176020503,0.540796756744385,-0.0063239554874599,0.421290040016174,0.0702150091528893,35.25,12.3619976043701,0.855598151683807,-0.0619644075632095,0.0,0.0,4.9066047668457,0.0,5.36507940292358,3.56145358085632,0.0,2.18141603469849,3.5,1.30057799816132,0.98559856414795,23.8472099304199,0.158145248889923,0.0,466.029998779297,0.0,-0.0615888610482216
-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%29,0.0481125228106976,31.2985782623291,1.24337410926819,0.276854544878006,0.0776693597435951,1.37565720081329,0.0330509319901466,0.727733850479126,0.0817336365580559,80.6699981689453,14.4383792877197,0.83555680513382,-0.3865966796875,0.0,0.0,6.53469562530518,0.0,8.13148307800293,4.89344024658203,0.0,3.17750811576843,5.25,2.01516962051392,3.05568814277649,40.4512176513672,0.671149611473083,1.0,472.100006103516,3.0,-0.316678464412689
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,6.90347480773926,0.0,0.0,-0.00867658294737339,0.0,0.0043382914736867,0.0,0.0,0.0,0.0,0.566563844680786,0.0,0.0,0.0,1.38389337062836,0.0,3.0,0.566946685314178,0.0,0.321428567171097,4.0,0.0,0.0,19.4255065917969,0.0173531658947468,0.0,3.01999998092651,0.0,-0.0043382914736867
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,19.9695358276367,2.5574369430542,0.0,0.0673163533210754,3.27932834625244,-0.313291847705841,0.70710676908493,0.0,40.4599990844727,0.0,0.924266219139099,0.181322500109673,0.0,0.0,4.82412958145142,0.0,3.92000007629395,3.20495796203613,0.0,3.6167619228363,2.0,1.89259576797485,0.70710676908493,97.0651168823242,0.238225370645523,2.0,252.039993286133,0.0,-0.0544596798717976
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,7.43902397155762,0.16666667163372,0.0,0.0365481041371822,0.0745356008410454,-0.0186936315149069,0.40824830532074,0.0,38.6599998474121,1.0,0.807543456554413,-0.00326011050492525,0.0,2.0,2.21677231788635,0.0,4.16666650772095,1.76414859294891,0.0,0.460573554039001,6.0,0.179500222206116,0.40824830532074,8.90892601013184,0.0988028720021248,0.0,183.029998779297,1.0,-0.0633709132671356
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,5.95173740386963,0.283473342657089,0.0,0.00625614169985056,0.0,-0.00325831468217075,0.25,0.0,0.0,1.0,0.696769833564758,0.0,0.0,2.0,2.00889039039612,0.0,2.25,1.35799860954285,0.0,0.684365212917328,4.0,0.0,0.40824830532074,12.7127532958984,0.0495115518569946,0.0,101.01000213623,0.0,-0.0277536027133465
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,8.98476791381836,0.0,0.0,-0.0576647855341434,0.0,0.0280589982867241,0.0,0.0,20.2299995422363,0.0,0.45955365896225,0.0,0.0,0.0,2.20495796203613,0.0,3.0,1.20558726787567,0.0,0.439155042171478,4.0,0.0,0.0,48.0325584411621,0.126469030976295,1.0,52.0200004577637,0.0,-0.0336287319660187
-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%29,0.54183828830719,33.0387916564941,8.7282886505127,2.0444324016571,0.114036560058594,14.6585521697998,-0.171507894992828,2.56434440612793,1.89923989772797,74.5999984741211,0.0,0.737203598022461,-0.719654262065887,0.0,0.0,6.99517583847046,1.0,4.01388883590698,7.53335857391357,0.0,7.72673320770264,1.36979782581329,5.53736019134521,3.01980042457581,68.374397277832,0.657990097999573,2.0,234.100006103516,2.0,-0.121664300560951
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0641500279307365,15.6923589706421,0.27578341960907,0.144337564706802,-0.0190107207745314,0.304558366537094,-0.00110895384568721,0.16666667163372,0.0320750139653683,24.0599994659424,7.16293048858643,0.343169569969177,0.00349704502150416,0.0,0.0,4.57136726379395,0.0,5.77777767181396,2.98205089569092,0.0,1.89875328540802,3.59183669090271,1.18730998039246,0.40824830532074,14.7199764251709,0.0307658463716507,0.0,547.02001953125,0.0,2.0498780941125e-05
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.110759600996971,16.8303699493408,0.733114063739777,0.648104131221771,-0.00991464219987392,1.04772436618805,0.00154885556548834,0.358413755893707,0.144879311323166,39.1599998474121,14.3335838317871,0.828230440616608,-0.0235678181052208,0.0,0.0,4.51230764389038,0.0,3.53875231742859,3.35381817817688,0.0,2.40076661109924,1.546875,1.74369370937347,0.894173979759216,15.1344566345215,0.132152855396271,0.0,443.019989013672,0.0,-0.0544534772634506
-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%29,0.0,20.5707473754883,0.906187057495117,0.0,-0.118912316858768,0.80254328250885,-0.0366232059895992,0.508329510688782,0.0,163.25,3.96671056747437,0.917738795280457,-0.0994823426008224,1.41421353816986,1.13216090202332,4.82691526412964,4.0,8.99173545837402,3.39213800430298,1.0,2.09698867797852,5.68047332763672,0.978321194648743,1.25867366790771,24.5012474060059,0.748675048351288,5.0,718.099975585938,2.0,-0.212614670395851
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.015625,23.4228706359863,2.32791471481323,0.211374327540398,-0.122935317456722,3.11297369003296,-0.00238782679662108,0.759714424610138,0.0949643030762672,9.22999954223633,0.0,0.70567911863327,0.0232048593461514,0.0,1.78549027442932,4.947105884552,0.0,4.02216053009033,3.99298191070557,0.0,3.61572241783142,1.77514791488647,2.03931617736816,1.09833323955536,52.3382377624512,0.315867394208908,0.0,100.059997558594,0.0,-0.0824853256344795
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.015625,23.7104244232178,2.77899146080017,0.222222223877907,-0.0946522802114487,3.65978360176086,-0.0473261401057243,0.85042005777359,0.106302507221699,0.0,0.0,0.374626159667969,3.46944695195361e-18,0.0,0.0,4.90168046951294,0.0,3.3950617313385,4.15168046951294,0.0,4.0044116973877,1.5625,2.00220584869385,1.15470051765442,58.2765197753906,0.189304560422897,0.0,12.0600004196167,0.0,-3.46944695195361e-18
-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%29,0.0463488511741161,26.740701675415,1.00370490550995,0.238366767764091,-0.0167241096496582,1.31477117538452,-0.104807734489441,0.479508548974991,0.0610123760998249,98.0899963378906,13.511736869812,0.781906187534332,0.123658530414104,0.0,2.96895217895508,8.12747287750244,5.0,10.0957336425781,5.68011045455933,0.0,3.81906700134277,5.78566741943359,2.58819675445557,1.16873979568481,26.7633590698242,0.378305703401566,1.0,1994.06994628906,1.0,-0.132344529032707
-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%29,0.0348563715815544,17.1279373168945,0.265279024839401,0.243120849132538,-0.135763257741928,0.263820767402649,0.24694661796093,0.213915511965752,0.0299908090382814,127.430000305176,4.14186000823975,,-0.077753022313118,0.365148365497589,0.0,3.40177464485168,3.0,5.77777767181396,2.15172076225281,0.0,1.15478324890137,4.3878116607666,0.666757762432098,1.11237239837646,18.5378284454346,0.42872342467308,1.0,218.080001831055,2.0,-0.199100345373154
-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%29,0.121272623538971,20.3294811248779,1.01941025257111,0.597037613391876,0.120791390538216,1.24023616313934,-0.0433683693408966,0.454823195934296,0.122438780963421,,11.1945810317993,0.92533951997757,0.0065618297085166,0.81649661064148,1.67081260681152,5.40294170379639,0.0,4.93827152252197,3.99037456512451,1.0,2.90826559066772,2.29072308540344,1.91006326675415,1.06423509120941,18.4399528503418,0.212785378098488,0.0,689.039978027344,0.0,-0.186243087053299
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.0,7.69235849380493,0.149071201682091,0.0,0.00703534949570894,0.148442402482033,3.09154274873435e-05,0.129099443554878,0.0,29.2600002288818,0.0,0.719256699085236,-0.000503299583215266,0.0,0.0,2.52364754676819,0.0,5.14285707473755,1.53125381469727,1.0,0.727216303348541,5.0,0.40618097782135,0.288675129413605,8.7199764251709,0.0608960129320621,0.0,305.019989013672,0.0,-0.0370728150010109
-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%2C15H2,0.0674590393900871,19.8303699493408,1.05785858631134,0.421664476394653,-0.00414506532251835,1.49037802219391,0.00671388627961278,0.486962258815765,0.114565081894398,60.1599998474121,17.832727432251,0.814218044281006,-0.147704586386681,0.0,0.0,5.26230764389038,0.0,4.59183692932129,4.00885343551636,0.0,2.94919228553772,1.96000003814697,2.11701822280884,1.21790635585785,18.9089260101318,0.264831691980362,0.0,512.030029296875,2.0,-0.0788714662194252
-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%29,0.0422115363180637,29.893159866333,1.23224484920502,0.309195280075073,0.152023047208786,1.48014712333679,-0.183246836066246,0.870458662509918,0.0762082859873772,106.349998474121,7.8993673324585,0.508491396903992,0.144401669502258,0.0,2.90183520317078,6.40692186355591,0.0,6.18549346923828,5.09433889389038,0.0,3.15368890762329,4.23140478134155,2.12812280654907,2.26496386528015,28.1166439056396,0.347420930862427,0.0,814.070007324219,2.0,-0.224305689334869
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,5.99627590179443,0.0481125228106976,0.0,0.0409824810922146,0.0340206921100616,-0.0115832202136517,0.0833333358168602,0.0,26.2999992370605,0.5,0.983563959598541,-0.00462126126512885,0.0,1.15470051765442,1.55219888687134,0.0,3.20000004768372,0.776099443435669,0.0,0.249296993017197,5.33333349227905,0.117354027926922,0.40824830532074,7.54893827438354,0.249892115592957,0.0,91.0199966430664,1.0,-0.149724051356316
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0555555559694767,15.3323707580566,0.607122421264648,0.262891709804535,-0.0049479310400784,0.66037505865097,-0.000353586976416409,0.359116762876511,0.0598527938127518,52.0400009155273,14.0599384307861,0.760548710823059,0.00011701703624567,0.0,0.0,4.47008466720581,0.0,4.67999982833862,3.24401688575745,0.0,2.15470051765442,2.75,1.35113930702209,0.910683631896973,14.7199764251709,0.0307658463716507,0.0,547.02001953125,0.0,-0.0100592700764537
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0867033451795578,10.6641836166382,0.383061289787292,0.294627815485001,-0.00928083527833223,0.517322719097137,0.00477154599502683,0.160987630486488,0.0820131227374077,13.1400003433228,6.6689920425415,0.669159293174744,0.000461352872662246,0.0,0.0,3.17370295524597,1.0,2.31952667236328,2.20618438720703,,1.6015739440918,0.996539771556854,1.12212014198303,0.333333343267441,9.77446937561035,0.145050957798958,,252.009994506836,,-0.0684775412082672
-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%29,0.167853087186813,16.8309268951416,1.03720450401306,0.648104131221771,0.049969632178545,1.59889698028564,-0.0392311438918114,0.445074915885925,0.238151401281357,48.7700004577637,11.6125192642212,0.710788547992706,0.0127981444820762,0.0,0.0,5.03851079940796,2.0,3.53875231742859,3.97731804847717,0.0,3.10871005058289,1.546875,2.41802954673767,0.894173979759216,15.079963684082,0.129421651363373,0.0,659.030029296875,0.0,-0.0832652896642685
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.0,14.6710758209229,0.348036020994186,0.0,0.0821986496448517,0.0589993596076965,-0.0440568700432777,0.49255433678627,0.0,51.75,0.0,0.557398498058319,0.0,0.0,0.0,2.33734679222107,0.0,1.63265311717987,1.84953963756561,0.0,0.643032848834991,5.33333349227905,0.0,1.56066012382507,14.4511604309082,0.289228469133377,0.0,91.0400009155273,2.0,-0.182756021618843
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.0340206921100616,9.32836818695068,0.0481125228106976,0.0721687823534012,-0.0636957585811615,0.0340206921100616,0.0914844796061516,0.117851130664349,0.0196418557316065,21.7600002288818,2.14913988113403,0.861860692501068,-0.0287741497159004,0.0,0.200000002980232,2.7347207069397,1.0,3.11111116409302,1.78147447109222,0.0,0.775148153305054,2.8125,0.379045605659485,0.20412415266037,9.54893779754639,0.36095342040062,0.0,268.019989013672,0.0,-0.178508445620537
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.0,8.02445030212402,0.117568746209145,0.0,0.0497457943856716,0.0831336602568626,-0.0135311232879758,0.105409257113934,0.0,46.3300018310547,0.0,0.812377035617828,-0.00485982652753592,0.0,0.0,2.77543449401855,2.0,5.14285707473755,1.69678902626038,1.0,0.905259847640991,5.0,0.3933926820755,0.288675129413605,9.49444484710693,0.191603481769562,0.0,305.029998779297,1.0,-0.126739531755447
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.111331805586815,7.83064794540405,0.443993330001831,0.117851130664349,0.071790374815464,0.425282508134842,-0.0462909899652004,0.22266361117363,0.0322748608887196,20.3099994659424,1.88988161087036,0.606454730033875,0.0,0.0,0.5,2.5447256565094,2.0,1.85185182094574,1.9188472032547,1.0,1.30992031097412,0.959999978542328,0.783014297485352,0.471404522657394,8.13445663452148,0.196090131998062,0.0,214.020004272461,1.0,-0.123544447124004
\ No newline at end of file
+SMILES,VCH-5,ATSm1,VP-6,ATSc2,SCH-7,MDEC-23,MDEN-23,khs.ssNH,ATSc4,VCH-6,MDEC-14,khs.sCH3,VCH-7,khs.sssN,ATSm5,fragC,TopoPSA,VC-3,Kier2,VPC-4,Kier3,VP-1,SC-3,VPC-5,VP-2,VPC-6,khs.dO,VP-3,VP-4,ATSc1
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,12.7127532958984,0.0,-0.0081307040527463,0.0,1.0,0.0,0.0,-0.000162440846906975,0.0,0.0,0.0,0.0,0.0,0.0,61.0099983215332,0.0,0.231455028057098,2.25,0.163663417100906,4.0,1.61742353439331,0.40824830532074,0.0,1.13646697998047,0.0,0.0,0.375792592763901,0.0,0.025400809943676
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,100.228935241699,0.0,-0.0204532295465469,0.0,2.0,0.0,0.0,-0.00328892027027905,0.0,0.0,0.0,0.0,0.0,19.6369514465332,70.0299987792969,0.0,0.566946685314178,3.20000004768372,1.75631833076477,3.0,4.14090394973755,0.288675129413605,1.26254642009735,3.15693640708923,0.0,0.0,3.37808275222778,0.642857134342194,0.116667233407497
+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%29,0.0279508493840694,17.7999401092529,0.734294235706329,-0.193178653717041,0.715386986732483,6.98857831954956,0.877205312252045,1.0,0.0310797151178122,0.107306219637394,0.0,2.0,0.158119574189186,1.0,22.0494575500488,601.049987792969,64.9000015258789,0.544305682182312,4.03292179107666,1.09627652168274,1.76454293727875,5.02280521392822,1.29174244403839,1.42181015014648,3.87142848968506,1.67777323722839,0.0,2.75342798233032,1.88050019741058,0.300049245357513
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,14.5489377975464,0.349420428276062,-0.176810875535011,0.144337564706802,7.67819404602051,0.0,0.0,0.15249215066433,0.0240562614053488,0.0,2.0,0.0366521999239922,0.0,15.6604595184326,573.02001953125,18.4599990844727,0.235702261328697,5.671875,0.492496848106384,3.0,4.13282871246338,0.537457466125488,0.624802708625793,2.68213486671448,0.60365754365921,0.0,1.82799136638641,1.1742707490921,0.309429407119751
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,14.8472108840942,0.0,-0.213312432169914,0.0,0.0,0.0,0.0,-0.0644742920994759,0.0,0.0,2.0,0.0,1.0,0.0,91.0299987792969,20.3099994659424,0.327116638422012,2.22222232818604,0.551853060722351,3.0,1.88910484313965,0.666666686534882,0.0,1.4707156419754,0.0,1.0,0.689666748046875,0.0,0.237975254654884
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,11.8544330596924,0.0853803232312202,-0.0962546169757843,0.0589255653321743,3.94154000282288,0.0,0.0,-0.0789599865674973,0.0248451996594667,0.0,0.0,0.0124225998297334,0.0,8.74410152435303,199.039993286133,71.5,0.133333340287209,4.0,0.246518462896347,2.28571438789368,2.71582722663879,0.402368932962418,0.231603920459747,1.6944066286087,0.176676407456398,0.0,1.04202055931091,0.569565117359161,0.18249736726284
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,15.7199764251709,0.493450403213501,-0.0120241148397326,0.284517794847488,14.3116302490234,0.0,0.0,0.00160848628729582,0.0555555559694767,0.0,0.0,0.0713587254285812,0.0,12.3323707580566,690.02001953125,52.0400009155273,0.428152352571487,5.36507940292358,0.612238883972168,3.5,4.92719125747681,0.98559856414795,0.662076830863953,3.65994000434875,0.765955209732056,0.0,2.36768674850464,1.50667929649353,0.0341497547924519
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.039283711463213,8.54893779754639,0.0185185186564922,-0.123790875077248,0.102062076330185,2.82842707633972,0.0,0.0,0.13036136329174,0.0226804614067078,0.0,0.0,0.00925925932824612,0.0,2.66418385505676,79.0199966430664,30.2099990844727,0.0680413842201233,2.34375,0.106345199048519,1.1851851940155,1.91954565048218,0.20412415266037,0.100116394460201,1.13327074050903,0.0185185186564922,1.0,0.659336924552917,0.358319312334061,0.315179973840714
+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%29,0.0,23.4033718109131,0.391619235277176,-0.235154151916504,0.223191991448402,11.6394462585449,0.0,2.0,0.194078221917152,0.0489014610648155,0.0,1.0,0.045953344553709,0.0,24.8203105926514,776.059997558594,,0.348440557718277,8.44444465637207,0.646697044372559,5.05785131454468,5.84641981124878,1.00886201858521,0.694247782230377,3.88898468017578,0.634582579135895,2.0,2.55472803115845,1.53438186645508,0.535376489162445
+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%29,0.0,36.6944198608398,0.788060188293457,-0.160487040877342,0.107038088142872,10.9631490707397,0.0,0.0,0.148728415369987,0.0277777779847383,0.0,0.0,0.0320644564926624,1.0,31.9696884155273,1027.06005859375,66.5599975585938,0.474745899438858,9.03125,0.910252571105957,5.87755107879639,7.09253787994385,1.10649311542511,1.15270662307739,4.93624353408813,1.29520225524902,1.0,3.12122869491577,2.16621041297913,0.423909604549408
+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%2C1-4H3,0.0,31.0978755950928,1.06930863857269,-0.3643958568573,0.096225045621395,19.6782150268555,0.0,0.0,-0.035453774034977,0.0277777779847383,0.0,4.0,0.0277777779847383,0.0,43.9776573181152,3600.0400390625,52.5999984741211,0.635919213294983,15.7889270782471,1.36898148059845,10.053539276123,10.9991140365601,1.15181839466095,1.51242673397064,7.57551145553589,1.42923772335052,2.0,5.35370397567749,3.17791032791138,0.544975399971008
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0680413842201233,5.77446889877319,0.0,-0.0772636160254478,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,101.01000213623,13.1400003433228,0.0,1.44000005722046,0.0,0.639999985694885,1.76595902442932,0.0,0.0,1.03125095367432,0.0,0.0,0.594819009304047,0.340206921100616,0.147537589073181
+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,0.0,20.0,1.73870468139648,0.0,0.675262272357941,31.8787746429443,0.0,0.0,0.0,0.111542902886868,0.0,0.0,0.208587795495987,0.0,35.0,916.0,0.0,0.602670907974243,4.75,1.51496601104736,1.82082641124725,6.97008466720581,1.16105437278748,2.47072172164917,5.45373868942261,3.4527952671051,0.0,4.37090396881104,3.48949384689331,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,6.35998821258545,0.0,-0.0437007546424866,0.0,0.0,0.0,0.0,0.00331744039431214,0.0286887660622597,0.0,0.0,0.0,0.0,0.0,91.0100021362305,12.8900003433228,0.0,2.22222232818604,0.0,1.33333337306976,1.84973108768463,0.0,0.0,1.02456390857697,0.0,0.0,0.566487431526184,0.312602013349533,0.0791397169232368
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,9.35998821258545,0.148059085011482,-0.00756432581692934,0.20412415266037,5.85380077362061,0.0,0.0,0.00116423820145428,0.0240562614053488,0.0,2.0,0.0620014108717442,0.0,4.33237028121948,328.010009765625,26.0200004577637,0.394337564706802,2.72222232818604,0.602670907974243,1.70414197444916,3.02670907974243,0.760079681873322,0.524786233901978,2.36004233360291,0.638621687889099,0.0,1.43473982810974,0.759900152683258,0.0171017944812775
+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%2C1H3,0.0,29.8472099304199,0.754867374897003,-0.149667173624039,0.144337564706802,11.8647785186768,0.0,0.0,0.203186631202698,0.0641500279307365,0.0,1.0,0.0357750318944454,1.0,28.3983058929443,1516.03002929688,12.4700002670288,0.497566133737564,9.90397834777832,1.02442514896393,6.328125,7.84575653076172,0.810617208480835,1.22328150272369,5.4960994720459,1.46049082279205,0.0,3.62700366973877,2.43783378601074,0.291793048381805
+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%2C1-4H3,0.131094351410866,39.8106307983398,4.83944416046143,-0.214192807674408,2.28262734413147,21.3274383544922,0.0,0.0,0.102373585104942,0.692025065422058,3.73503279685974,4.0,1.61046206951141,0.0,77.7437896728516,3032.05004882812,60.439998626709,2.52151727676392,6.50892877578735,6.72138071060181,2.5592212677002,11.2817268371582,3.60888528823853,11.7351980209351,10.8755655288696,16.5510921478271,3.0,9.59222602844238,8.29401969909668,0.539937973022461
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.0,10.5489377975464,0.0,-0.0883537828922272,0.0,1.0,0.0,0.0,0.0974648296833038,0.0,2.82842707633972,4.0,0.0,0.0,5.33209180831909,504.019989013672,29.4599990844727,1.29494667053223,3.23966932296753,0.507548272609711,8.0,3.23659682273865,1.96890842914581,0.431605368852615,3.27239799499512,0.556940138339996,0.0,0.757548272609711,0.370601147413254,0.252092689275742
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,12.4872226715088,0.0,-0.0500885471701622,0.0,0.0,0.0,0.0,0.0433878935873508,0.0,0.0,0.0,0.0,0.0,0.0,24.0200004577637,17.0699996948242,0.0,3.0,0.0,4.0,1.44573426246643,0.0,0.0,0.629576742649078,0.0,1.0,0.188982233405113,0.0,0.201686650514603
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,45.5637664794922,0.0,-0.0902454033493996,0.0,0.0,0.0,0.0,0.0872979238629341,0.0,0.0,0.0,0.0,0.0,0.0,7.05000019073486,0.0,2.21354651451111,1.85185182094574,3.78763914108276,2.66666674613953,3.29882264137268,1.65470051765442,0.954395353794098,4.30751323699951,0.0,0.0,2.22692251205444,0.0,0.249357908964157
+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%29,0.0,40.8293952941895,1.42005097866058,-0.298069924116135,0.348461717367172,11.4985065460205,0.0,2.0,-0.0740996673703194,0.0535190440714359,0.0,2.0,0.141539007425308,0.0,48.7376441955566,1752.07995605469,114.540000915527,0.89188665151596,10.222222328186,1.62367284297943,6.68244552612305,9.23006629943848,1.58041763305664,2.15419459342957,7.09303569793701,2.43075942993164,0.0,4.89977693557739,3.43097805976868,0.514551281929016
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,6.49444532394409,0.0,-0.0489691384136677,0.0,0.0,0.0,0.0,-0.00173709692899138,0.0,0.0,1.0,0.0,0.0,0.0,80.0299987792969,58.6100006103516,0.100000001490116,2.25,0.0577350258827209,4.0,1.20541250705719,0.40824830532074,0.0,0.676313042640686,0.0,0.0,0.186834469437599,0.0,0.0986404120922089
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,9.35998821258545,0.165669485926628,-0.00708272028714418,0.20412415266037,5.85380077362061,0.0,0.0,-0.00383385550230742,0.0240562614053488,0.0,2.0,0.0620014108717442,0.0,4.16618537902832,328.010009765625,26.0200004577637,0.394337564706802,2.72222232818604,0.59795218706131,1.70414197444916,3.02670907974243,0.760079681873322,0.590509176254272,2.36004233360291,0.621011316776276,0.0,1.42530250549316,0.825623095035553,0.0173182040452957
+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%2C1-5H3,0.0833333358168602,61.3344345092773,6.18428897857666,-0.227630451321602,1.06582605838776,38.9654388427734,0.0,0.0,0.133353546261787,0.399425983428955,2.24225974082947,5.0,0.893241763114929,1.0,87.629867553711,8924.0498046875,29.5400009155273,3.03668212890625,15.4799995422363,7.09309577941895,7.84765625,19.0037002563477,3.69371318817139,12.0242528915405,16.6085777282715,16.3666038513184,1.0,13.2548694610596,10.9536046981812,0.461381554603577
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0294627826660872,13.5489377975464,0.448507010936737,-0.233780384063721,0.310301214456558,8.83114051818848,0.0,0.0,0.00869257375597954,0.0580769516527653,0.0,1.0,0.0647992268204689,0.0,10.9962759017944,493.019989013672,18.4599990844727,0.235702261328697,3.80622839927673,0.473270982503891,1.85950410366058,4.28429269790649,0.537457466125488,0.643812596797943,2.93761372566223,0.595945954322815,0.0,1.9756555557251,1.38513076305389,0.301699161529541
+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%2C17H2,0.0,107.425109863281,1.42971575260162,-0.0717527121305466,0.453905135393143,14.0497217178345,0.0,0.0,-0.0514332093298435,0.0614449754357338,0.0,0.0,0.17352993786335,0.0,118.756385803223,442.049987792969,60.1599998474121,1.01051509380341,5.080078125,2.17456483840942,2.08601188659668,7.06558513641357,1.54314255714417,3.44091868400574,5.91639375686646,4.74156284332275,2.0,4.4208607673645,3.58255457878113,0.302769124507904
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,11.4944448471069,0.162390694022179,-0.0911379382014275,0.184195280075073,5.85380077362061,0.0,0.0,0.0269944109022617,0.0240562614053488,0.0,1.0,0.0375987067818642,0.0,8.19063568115234,310.029998779297,61.2700004577637,0.23848395049572,3.40828394889832,0.388455599546432,1.99111115932465,2.92775654792786,0.6910440325737,0.43373367190361,2.00138759613037,0.356309950351715,0.0,1.2537579536438,0.752830326557159,0.186346635222435
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,11.9089260101318,0.118254981935024,-0.00296586193144321,0.131445854902267,4.29827976226807,0.0,0.0,-0.00380472932010889,0.0277777779847383,0.0,1.0,0.0402003787457943,0.0,10.1587371826172,199.029998779297,34.1399993896484,0.246155083179474,3.40828394889832,0.463156819343567,1.99111115932465,2.91610550880432,0.705118358135223,0.491504997014999,2.04359650611877,0.390184938907623,2.0,1.31215047836304,0.768270313739777,0.0564448907971382
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,16.7482891082764,0.0,-0.616615951061249,0.0,0.0,0.0,0.0,-0.425905048847198,0.0,0.0,3.0,0.0,0.0,3.0,200.050003051758,54.5699996948242,0.182665541768074,3.11111116409302,0.410997480154037,2.22222232818604,2.3207380771637,0.926776707172394,0.329927980899811,1.49315094947815,0.0,1.0,1.00673413276672,0.33557802438736,0.57679146528244
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.0,19.8111476898193,0.450892895460129,-0.199945762753487,0.0721687823534012,3.04182171821594,0.0,1.0,-0.0253921505063772,0.102062076330185,0.0,0.0,0.0510310381650925,0.0,14.4983072280884,466.049987792969,74.7799987792969,0.439539194107056,3.59999990463257,0.462400943040848,3.78698229789734,4.63450241088867,1.76478433609009,0.758583724498749,3.59427690505981,0.779020667076111,2.0,2.2754909992218,1.80025029182434,0.22983606159687
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0,8.0,0.157134845852852,-7.03271653037518e-05,0.0721687823534012,3.96540641784668,0.0,0.0,-0.000382288068067282,0.0680413842201233,0.0,0.0,0.039283711463213,0.0,3.0,344.0,0.0,0.16666667163372,3.11111116409302,0.331927299499512,1.79999995231628,3.20790815353394,0.20412415266037,0.343013048171997,2.28023886680603,0.244531080126762,0.0,1.64295637607574,1.0310971736908,0.00488553149625659
+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%2918,0.941946685314178,114.553039550781,10.7297611236572,0.102716021239758,11.3125,0.0,0.0,0.0,-0.694082379341125,4.06130933761597,0.0,0.0,13.5892601013184,0.0,321.417358398438,214.119995117188,0.0,5.75434112548828,2.33333325386047,23.7589130401611,0.478709995746613,10.3033609390259,5.0,53.3493461608887,13.6068620681763,110.983833312988,0.0,17.2899150848389,15.9015398025513,0.602841317653656
+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%2C1H3,0.0,26.4033718109131,0.771543741226196,-0.0238393116742373,0.435882389545441,17.8824920654297,0.577350258827209,1.0,-0.0303812120109797,0.0726673752069473,0.0,1.0,0.118647456169128,0.0,37.8409767150879,938.059997558594,75.5999984741211,0.610982358455658,7.92000007629395,1.13458657264709,4.15879011154175,6.96616077423096,1.59929239749908,1.42490601539612,5.13476133346558,1.6287670135498,3.0,3.50165772438049,2.35384774208069,0.255127787590027
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,12.9089260101318,0.141808107495308,-0.090660572052002,0.142258897423744,6.29469060897827,,,-0.00854060240089893,0.0277777779847383,0.0,1.0,0.0248451996594667,,9.16246128082275,290.029998779297,52.8199996948242,0.249071195721626,4.13265323638916,0.259400397539139,3.26530623435974,3.21579432487488,0.901047587394714,0.290459334850311,2.17541480064392,0.271665543317795,,1.14061212539673,0.71400249004364,0.186470657587051
+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,0.0628882050514221,20.4033718109131,0.550380885601044,-0.209177553653717,0.671273171901703,10.1808624267578,0.577350258827209,0.0,0.150061786174774,0.104837149381638,0.0,0.0,0.120751820504665,0.0,24.3769435882568,404.059997558594,76.2600021362305,0.335732460021973,4.93827152252197,0.724245607852936,2.29072308540344,4.92225551605225,1.10549890995026,0.964957296848297,3.46727204322815,0.964431703090668,2.0,2.44121479988098,1.67827200889587,0.384926021099091
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0,12.9888906478882,0.173742353916168,-0.0536257512867451,0.117851130664349,0.0,2.0,0.0,-0.000114329952339176,0.0500000007450581,0.0,0.0,0.0447213612496853,2.0,8.04834365844727,234.059997558594,65.3399963378906,0.200000002980232,4.0,0.364492356777191,2.28571438789368,3.03005933761597,0.40824830532074,0.341961145401001,2.07062554359436,0.287093758583069,2.0,1.46339559555054,0.848634243011475,0.130721837282181
+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%2C3-4H2,0.0372678004205227,56.8876953125,1.70590054988861,-0.194331899285316,0.615596115589142,6.99928522109985,0.0,0.0,-0.0138863427564502,0.184332758188248,0.0,0.0,0.278502225875854,1.0,42.1304550170898,478.079986572266,62.6800003051758,2.80946946144104,5.17479181289673,5.94472932815552,2.65927982330322,7.62444305419922,2.13230037689209,5.07513189315796,8.20241355895996,5.51774215698242,2.0,6.16645097732544,3.44831490516663,0.508817732334137
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,29.1382598876953,0.0,-0.0248940158635378,0.0,2.0,0.0,0.0,-3.46944695195361e-18,0.0,0.0,0.0,0.0,0.0,8.71275329589844,70.0299987792969,0.0,0.327326834201813,3.20000004768372,0.742307484149933,3.0,3.07471776008606,0.288675129413605,0.420848786830902,2.14031529426575,0.0,0.0,1.70443499088287,0.371153742074966,0.149364098906517
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,3.71997618675232,0.0,-0.0123257851228118,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,58.0200004577637,38.0499992370605,0.0,2.0,0.0,0.0,0.788675129413605,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0300061777234077
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,51.3382377624512,0.383553832769394,-0.00179769203532487,0.222222223877907,0.0,0.0,,-0.0553342513740063,0.015625,0.0,0.0,0.0955731347203255,,58.8057632446289,37.060001373291,20.2299995422363,0.764585077762604,3.3950617313385,2.30384564399719,1.5625,4.55834054946899,1.15470051765442,2.87501883506775,3.80834031105042,3.63859963417053,,3.44343066215515,1.72171533107758,0.226349651813507
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0,11.4944448471069,0.15982511639595,-0.122617870569229,0.0,1.39247667789459,1.0,0.0,0.0492390729486942,0.0,0.0,3.0,0.0,1.0,6.83064794540405,439.029998779297,32.6699981689453,0.523718357086182,5.76000022888184,0.349509388208389,7.0,3.3705108165741,0.696923434734344,0.179766267538071,2.60667157173157,0.0936020165681839,1.0,0.993149876594543,0.413965612649918,0.242552220821381
+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%2C1-2H3,0.0,31.6839733123779,0.897377729415894,-0.204728439450264,0.124002821743488,8.86262512207031,0.0,0.0,0.0942933037877083,0.020833333954215,0.25,2.0,0.0383675172924995,1.0,52.2169647216797,1015.09997558594,71.5199966430664,0.588813781738281,8.90909099578857,1.13761103153229,5.5,6.91943359375,2.72697305679321,1.59590184688568,4.86213111877441,2.02821898460388,4.0,3.09367704391479,2.24543881416321,0.465274930000305
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,27.1382598876953,0.0,-0.109680347144604,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.841697573661804,1.33333337306976,0.0,,1.96396100521088,0.577350258827209,0.0,2.22692251205444,0.0,0.0,0.0,0.0,0.146240457892418
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,32.3282470703125,0.389019966125488,-0.0807284787297249,0.0,2.48111128807068,0.0,0.0,-0.0232883598655462,0.0,0.0,2.0,0.0,1.0,21.4668483734131,493.040008544922,60.6300010681152,0.730686962604523,6.50887584686279,1.55616307258606,5.32544374465942,5.6350998878479,0.810617208480835,1.85827910900116,4.38782167434692,1.70772552490234,0.0,3.27570009231567,2.03264260292053,0.125866040587425
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,5.49444532394409,0.0,-0.082187831401825,0.0,0.0,0.0,0.0,-0.00333040975965559,0.0,0.0,0.0,0.0,0.0,0.0,37.0299987792969,58.6100006103516,0.0,3.0,0.0,4.0,0.774596691131592,0.0,0.0,0.264541238546371,0.0,0.0,0.0666666701436043,0.0,0.117822125554085
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,12.5489377975464,0.172968089580536,-0.174935668706894,0.0721687823534012,4.81370401382446,0.0,0.0,-0.0248928684741259,0.0320750139653683,0.0,1.0,0.0226804614067078,0.0,7.99627590179443,331.019989013672,26.2999992370605,0.201184466481209,4.79289960861206,0.243120849132538,3.78698229789734,3.46116042137146,0.61237245798111,0.226925730705261,2.26585531234741,0.218472510576248,1.0,1.28492319583893,0.759200513362885,0.275741517543793
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,37.3448333740234,0.717804193496704,-0.399710416793823,0.139419376850128,0.0,0.5,1.0,-0.089303694665432,0.0484365150332451,0.0,0.0,0.0414355918765068,1.0,36.2866058349609,659.070007324219,51.3800010681152,0.378565520048141,5.77777767181396,0.898287653923035,3.27272725105286,6.06197643280029,0.946923434734344,1.40006458759308,4.24890756607056,1.67760372161865,1.0,2.8706750869751,2.23238754272461,0.475796908140182
+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%29,0.0,14.0433835983276,0.0713865458965302,-0.144698187708855,0.0,2.82842707633972,1.0,0.0,0.0491924658417702,0.0,0.0,2.0,0.0,1.0,10.9928302764893,374.049987792969,73.129997253418,0.335260391235352,5.625,0.227266326546669,7.90123462677002,3.17647862434387,1.10517168045044,0.248860046267509,2.25717997550964,0.179323434829712,1.0,0.877904295921326,0.499600201845169,0.359595775604248
+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,0.0,410.322814941406,3.16333961486816,-0.0117328427731991,0.414201349020004,3.91398096084595,0.0,0.0,-0.0173803828656673,0.0336671955883503,0.0,0.0,0.312004715204239,0.0,452.860137939453,109.089996337891,0.0,2.41041254997253,6.24567461013794,9.42050743103027,2.8125,12.1651744842529,2.04077744483948,15.6546773910522,11.0477504730225,24.5328044891357,0.0,12.5988855361938,7.89288759231567,0.157341122627258
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,24.9744453430176,0.0944911167025566,-0.335939317941666,0.0,0.0,0.0,0.0,0.162590682506561,0.0,0.0,0.0,0.0,0.0,8.56765842437744,169.039993286133,18.4599990844727,0.0,7.0,0.0,7.19999980926514,3.25826787948608,0.0,0.0,1.4711502790451,0.0,0.0,0.83491849899292,0.445177972316742,0.463006407022476
+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%2C1H3,0.0,22.1778411865234,0.506050169467926,-0.128604546189308,0.126679942011833,8.0069055557251,0.516397774219513,1.0,0.116942562162876,0.0240562614053488,0.0,1.0,0.0335447043180466,1.0,30.7883968353271,919.070007324219,89.870002746582,0.360325306653976,8.22684288024902,0.85537314414978,4.56599283218384,5.56530714035034,0.969416081905365,1.1070761680603,3.6428234577179,1.09820675849915,2.0,2.55233263969421,1.69061100482941,0.379887402057648
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.0,19.6216793060303,0.125693514943123,0.00467242067679763,0.131445854902267,4.29827976226807,0.0,0.0,-0.0436793453991413,0.0277777779847383,0.0,0.0,0.043919637799263,0.0,17.3102626800537,106.040000915527,34.1399993896484,0.265480935573578,3.40828394889832,0.502757966518402,1.99111115932465,2.98305225372314,0.705118358135223,0.537419259548187,2.1157214641571,0.427615135908127,2.0,1.36876165866852,0.80453473329544,0.0910036116838455
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.0,8.7199764251709,0.0641500279307365,-0.00283014448359609,0.0721687823534012,3.04182171821594,0.0,1.0,-0.000550071068573743,0.0320750139653683,0.0,0.0,0.0160375069826841,0.0,3.4985556602478,200.020004272461,38.0499992370605,0.0833333358168602,3.11111116409302,0.144337564706802,1.79999995231628,2.44935870170593,0.20412415266037,0.138888895511627,1.51036298274994,0.096225045621395,0.0,0.940455734729767,0.534377872943878,0.0130144907161593
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,12.4944448471069,0.271750599145889,-0.0322742648422718,0.0,0.0,1.0,0.0,-0.0211941730231047,0.0,0.0,2.0,0.0,1.0,10.3289251327515,674.030029296875,32.6699981689453,0.100000001490116,8.10000038146973,0.182246178388596,6.40000009536743,4.42924308776855,0.20412415266037,0.207735031843185,2.74241948127747,0.211535513401031,1.0,1.65503239631653,0.874708950519562,0.0583857148885727
+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%29,0.0,15.2689142227173,0.244280084967613,-0.0840930491685867,0.117851130664349,6.69682168960571,0.0,1.0,0.0246256161481142,0.0277777779847383,0.0,1.0,0.0335307456552982,0.0,11.4948320388794,469.040008544922,64.8499984741211,0.301184475421906,5.671875,0.372280240058899,4.15224933624268,3.91196870803833,0.81649661064148,0.330740511417389,2.62585759162903,0.331461280584335,0.0,1.48331451416016,0.830141961574554,0.203630536794662
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,12.0081768035889,0.0,-0.111502200365067,0.0,0.0,0.0,0.0,0.111502200365067,0.0,0.0,0.0,0.0,0.0,0.0,5.03999996185303,0.0,0.0714285746216774,2.22222232818604,0.0539949238300323,3.0,1.0059289932251,0.666666686534882,0.0,0.520821630954742,0.0,0.0,0.142857149243355,0.0,0.3345066010952
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,10.5489377975464,0.117238402366638,-0.100861392915249,0.142258897423744,5.65685415267944,0.0,,-0.00613918621093035,0.0277777779847383,0.0,1.0,0.0237628296017647,,4.66418409347534,217.020004272461,29.4599990844727,0.142576977610588,3.23966932296753,0.232675105333328,2.0,2.65734648704529,0.492799282073975,0.208409935235977,1.69802534580231,0.169471442699432,,1.0724231004715,0.58222097158432,0.205934926867485
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0279508493840694,47.1749382019043,0.98825889825821,-0.261816471815109,0.615596115589142,6.87156677246094,0.0,0.0,0.0260087978094816,0.117107070982456,0.0,0.0,0.171335071325302,1.0,39.1493873596191,201.070007324219,62.6800003051758,3.46349477767944,4.34911251068115,1.9916273355484,2.48828125,6.04374742507935,2.35380864143372,2.9832911491394,7.10094261169434,3.666170835495,2.0,3.29388976097107,2.54415130615234,0.436678647994995
+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%2C1H3,0.127240225672722,30.0068016052246,1.39405238628387,-0.433201193809509,0.594116032123566,17.0301761627197,0.0,0.0,0.0416607372462749,0.225366085767746,0.63245552778244,1.0,0.301487296819687,1.0,53.9104270935059,1900.06994628906,96.3000030517578,1.03051054477692,7.93499994277954,2.33882617950439,3.70408153533936,8.3823356628418,2.11449432373047,3.05313563346863,6.64001226425171,3.0152735710144,2.0,5.20849990844727,3.59655332565308,0.852550268173218
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,7.90892601013184,0.0,-0.215733915567398,0.0,0.5,0.0,0.0,-0.0234279092401266,0.0,0.0,1.0,0.0,0.0,2.49827718734741,114.029998779297,53.310001373291,0.0456435456871986,3.20000004768372,0.0322748608887196,5.33333349227905,1.67351281642914,0.40824830532074,0.0322748608887196,0.738165259361267,0.0,0.0,0.281056076288223,0.136718511581421,0.251423269510269
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,4.35998821258545,0.0,-0.0246754568070173,0.0,0.0,0.0,0.0,-0.00327045749872923,0.0,0.0,0.0,0.0,0.0,0.0,24.0100002288818,23.7900009155273,0.0,3.0,0.0,4.0,0.920530200004578,0.0,0.0,0.333223581314087,0.0,0.0,0.0912870913743973,0.0,0.097551591694355
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,36.8510131835938,0.0,-0.0697282329201698,0.0,0.0,0.0,0.0,0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0,19.0400009155273,0.0,0.857142865657806,2.22222232818604,1.94381725788116,3.0,2.95194792747498,0.666666686534882,0.0,2.99647283554077,0.0,0.0,1.71428573131561,0.0,0.20918470621109
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,4.71997594833374,0.0,-0.0168347395956516,0.0,0.0,0.0,2.0,0.0168347395956516,0.0,0.0,2.0,0.0,0.0,0.0,109.019996643066,24.0599994659424,0.0,3.0,0.0,4.0,1.25,0.0,0.0,0.5,0.0,0.0,0.25,0.0,0.0673389583826065
+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,0.0255155190825462,27.0978755950928,1.33225119113922,-0.21822714805603,0.861536383628845,25.5196952819824,0.0,0.0,-0.0209609065204859,0.148728296160698,0.0,0.0,0.193665519356728,0.0,47.9851036071777,1129.0400390625,66.7600021362305,0.717335224151611,6.95749998092651,1.69828367233276,3.02140307426453,7.52967071533203,1.80543994903564,2.65164566040039,5.71003770828247,3.36120462417603,1.0,4.31972551345825,3.20492029190063,0.378451496362686
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.0,11.4944448471069,0.106610611081123,-0.0604820139706135,0.0589255653321743,4.74510288238525,0.0,0.0,-0.00462723290547729,0.0320750139653683,0.0,0.0,0.0160375069826841,0.0,8.32892513275146,234.029998779297,58.6100006103516,0.133333340287209,4.0,0.257363170385361,2.28571438789368,2.86609601974487,0.402368932962418,0.257582873106003,1.81873166561127,0.206043154001236,0.0,1.15427267551422,0.661759674549103,0.099979281425476
+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%2C1H3,0.0441941730678082,19.9089260101318,1.01064896583557,-0.0559106990695,0.619346439838409,17.9952964782715,0.0,0.0,0.0136532988399267,0.153896108269691,0.0,1.0,0.218667790293694,1.0,24.660737991333,783.030029296875,40.5400009155273,0.564284384250641,5.17479181289673,1.22168064117432,2.40000009536743,5.87382888793945,1.29794895648956,1.7175041437149,4.50619506835938,1.9637246131897,1.0,3.32010507583618,2.44508051872253,0.167921483516693
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.0,33.4982490539551,0.312152802944183,-0.012208541855216,0.222222223877907,5.11154460906982,0.0,0.0,-0.0425612591207027,0.020833333954215,0.0,0.0,0.0828964710235596,0.0,36.1596565246582,106.040000915527,26.0200004577637,0.588477849960327,2.93877553939819,0.952288031578064,1.75,3.64421582221985,0.952529728412628,1.34548366069794,3.03394603729248,1.3047057390213,0.0,1.88746237754822,1.37034583091736,0.103236570954323
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,10.3599882125854,0.205973982810974,-0.00777870789170265,0.222222223877907,5.65685415267944,0.0,0.0,0.000671955232974142,0.020833333954215,0.0,3.0,0.0745281279087067,0.0,6.33237028121948,439.010009765625,26.0200004577637,0.516346037387848,2.93877553939819,1.01162731647491,1.75,3.44337558746338,0.942809045314789,0.882540822029114,2.79305505752563,1.17420744895935,0.0,1.88237142562866,0.982852399349213,0.0189050417393446
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,54.4726943969727,0.458130538463593,0.0272514652460814,0.206568524241447,0.0,0.0,0.0,-0.122439339756966,0.015625,0.0,0.0,0.0955731347203255,0.0,78.7167434692383,14.0799999237061,34.1399993896484,0.801852881908417,4.24489784240723,2.38675689697266,2.02040815353394,4.92348861694336,1.4066948890686,3.18857359886169,4.0654501914978,4.06783056259155,2.0,3.62600493431091,2.02002215385437,0.229722589254379
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,28.1382598876953,0.0,-0.0319355763494968,0.0,1.0,0.0,0.0,0.0267658121883869,0.0,0.0,0.0,0.0,0.0,0.0,5.03000020980835,0.0,0.371153742074966,2.25,0.420848786830902,4.0,2.07722210884094,0.40824830532074,0.0,1.62483763694763,0.0,0.0,0.742307484149933,0.0,0.0976628810167313
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,101.614059448242,0.35623100399971,-0.026647724211216,0.0,3.61440801620483,0.0,0.0,0.00106764759402722,0.0,0.0,0.0,0.0,0.0,41.906608581543,397.059997558594,80.9199981689453,0.382951110601425,5.61224508285522,1.00509333610535,3.515625,5.6267523765564,0.856304705142975,1.10625565052032,3.71944761276245,1.08679091930389,0.0,2.78131771087646,1.40377366542816,0.443036794662476
+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%29,0.0441941730678082,18.1344566345215,0.970469951629639,-0.0770390778779984,0.628175258636475,17.9952964782715,0.0,0.0,0.00584734976291656,0.153896108269691,0.0,1.0,0.218667790293694,0.0,21.9965553283691,752.02001953125,32.5900001525879,0.522997319698334,4.93827152252197,1.02373147010803,2.419753074646,5.69331121444702,1.21787130832672,1.57566940784454,4.33439064025879,1.79495334625244,0.0,3.06816649436951,2.38791012763977,0.134301453828812
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,25.1999759674072,0.0874817743897438,-0.0949278473854065,0.0,2.30940103530884,0.0,0.0,0.155173391103745,0.0,0.0,2.0,0.0,0.0,9.90347480773926,328.029998779297,9.22999954223633,0.333333343267441,4.83950614929199,0.570414543151855,4.5,4.04616928100586,0.577350258827209,0.546750724315643,2.6831374168396,0.59486597776413,0.0,1.76840019226074,0.614792108535767,0.268622517585754
+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%29,0.0453609228134155,22.3122978210449,0.610032260417938,-0.429035246372223,0.601661562919617,4.27112150192261,1.0,2.0,-0.234380409121513,0.115754850208759,0.0,0.0,0.145443856716156,1.0,29.1673641204834,884.090026855469,141.300003051758,0.55485999584198,5.32544374465942,1.15856325626373,2.55999994277954,5.19533109664917,1.34810972213745,1.46273601055145,3.9709734916687,1.59013366699219,0.0,2.87000226974487,1.90305685997009,0.764472544193268
+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%2C13-14H2,0.0,18.268913269043,0.502102375030518,-0.0342711210250854,0.350732952356339,15.0080585479736,0.0,0.0,0.0277267191559076,0.0481125228106976,0.0,0.0,0.073350615799427,0.0,17.660737991333,601.039978027344,92.5,0.462432771921158,5.10416650772095,0.852615058422089,2.83111119270325,4.75063180923462,1.27614235877991,0.868088901042938,3.54718971252441,0.989021480083466,0.0,2.39420700073242,1.44647336006165,0.153069943189621
+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%29,0.0,18.6833953857422,0.357243090867996,-0.155296474695206,0.117851130664349,8.87303447723389,0.0,1.0,-0.111889742314816,0.0277777779847383,0.0,2.0,0.0252291187644005,0.0,19.9886741638184,849.039978027344,58.560001373291,0.406117677688599,7.34999990463257,0.433609813451767,5.77777767181396,5.3227481842041,1.10517168045044,0.541820108890533,3.55871200561523,0.450009286403656,1.0,1.92988407611847,1.28148639202118,0.387063324451447
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.0,17.8544330596924,0.352294057607651,-0.058197483420372,0.326454192399979,12.8742036819458,0.0,0.0,-0.0238990858197212,0.0518340393900871,0.0,0.0,0.0649764463305473,0.0,15.7162055969238,660.039978027344,87.2900009155273,0.398974478244781,5.55765581130981,0.613253593444824,3.49519896507263,4.83367490768433,1.16832792758942,0.60065895318985,3.46182107925415,0.643736004829407,0.0,2.17405438423157,1.28828120231628,0.167521744966507
+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,0.0,50.3999519348145,0.932097136974335,-0.147959813475609,0.536491930484772,12.8930206298828,0.0,0.0,-0.067031167447567,0.0520833320915699,0.0,0.0,0.152568072080612,0.0,42.8632583618164,270.059997558594,18.4599990844727,0.890355944633484,4.83555555343628,1.91560888290405,2.40000009536743,6.39368438720703,1.60947573184967,1.77332270145416,5.25902843475342,2.30344223976135,0.0,3.85741233825684,2.19124722480774,0.523164927959442
+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%2920,0.941946685314178,98.9020080566406,8.83083152770996,0.113576859235764,10.947527885437,0.0,0.0,0.0,-0.709297060966492,3.82886695861816,0.0,0.0,11.9094018936157,0.0,258.300506591797,205.110000610352,17.0699996948242,4.87904167175293,2.22222232818604,20.1084079742432,0.449999988079071,9.37359142303467,4.49102544784546,44.4492645263672,12.0342350006104,89.2619247436523,1.0,15.3058862686157,13.9175109863281,0.650667309761047
+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%29,0.0,36.6468124389648,1.03894066810608,-0.331661283969879,0.194434314966202,19.7639865875244,0.0,0.0,0.00728317257016897,0.0561312772333622,2.13808989524841,4.0,0.0477074943482876,0.0,41.6530113220215,3497.06005859375,93.0599975585938,2.28796982765198,13.1852550506592,2.91689682006836,9.29156303405762,10.9468851089478,3.35184407234192,2.63524985313416,9.30609321594238,1.97200894355774,2.0,5.6122579574585,3.18227863311768,0.661913633346558
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,8.35998821258545,0.087630569934845,-0.00656501203775406,0.16666667163372,4.29827976226807,0.0,0.0,-0.00265463534742594,0.0277777779847383,0.0,1.0,0.0438152849674225,0.0,2.16618514060974,233.009994506836,26.0200004577637,0.227670907974243,2.51999998092651,0.429558366537094,1.48760330677032,2.61602544784546,0.471404522657394,0.323895931243896,1.85658800601959,0.286372244358063,0.0,1.18846142292023,0.586787641048431,0.0158196594566107
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.0,29.3344326019287,0.228746086359024,-0.107843726873398,0.198741674423218,5.67623996734619,0.0,0.0,-0.0566328763961792,0.020833333954215,0.0,0.0,0.0696903541684151,0.0,28.8221950531006,157.050003051758,63.3199996948242,0.531864583492279,3.80622839927673,0.948082387447357,2.25,3.75500011444092,1.18624353408813,1.09116661548615,2.97611165046692,1.3230996131897,1.0,1.93597447872162,1.18255412578583,0.272572845220566
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,9.54893779754639,0.0496903993189335,-0.0249763056635857,0.16666667163372,4.29827976226807,0.0,,0.0249763056635857,0.0277777779847383,0.0,0.0,0.0248451996594667,,2.66418385505676,140.020004272461,40.4599990844727,0.129099443554878,2.51999998092651,0.206806227564812,1.48760330677032,2.27456378936768,0.471404522657394,0.16243277490139,1.48871433734894,0.137870818376541,,0.881731867790222,0.464163094758987,0.121545106172562
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,13.6289024353027,0.120613142848015,0.00465727504342794,0.175366476178169,5.85380077362061,0.0,0.0,-0.0474402830004692,0.0240562614053488,0.0,0.0,0.0385360643267632,0.0,13.2938442230225,214.050003051758,86.1800003051758,0.281375914812088,3.59999990463257,0.43682649731636,2.21453285217285,2.90413928031921,0.993793487548828,0.44450169801712,2.07536292076111,0.444592177867889,2.0,1.25118947029114,0.718813240528107,0.0961242616176605
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.0,12.8544330596924,0.123376287519932,-0.0931023955345154,0.0721687823534012,3.58146524429321,0.0,2.0,0.0442484207451344,0.0320750139653683,0.0,0.0,0.0160375069826841,0.0,7.99683284759521,290.040008544922,68.1399993896484,0.139235034584999,4.79289960861206,0.165842562913895,3.78698229789734,3.13429045677185,0.61237245798111,0.166254609823227,1.96463215351105,0.151855111122131,0.0,1.09902834892273,0.652855813503265,0.143486276268959
+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%29,0.0441941730678082,15.9343976974487,0.302488088607788,-0.253942877054214,0.329943060874939,2.62074136734009,2.00685381889343,2.0,-0.107535518705845,0.0562950782477856,0.0,1.0,0.0619459673762321,1.0,18.3226222991943,328.070007324219,84.2300033569336,0.268401712179184,4.02216053009033,0.573776125907898,1.77514791488647,3.72411274909973,0.674534440040588,0.745739877223969,2.55646896362305,0.703365445137024,1.0,1.77726233005524,1.17343592643738,0.320334553718567
+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%29,0.0340206921100616,30.7267780303955,0.92842161655426,-0.285902768373489,0.550861835479736,15.4732446670532,0.534522473812103,0.0,-0.358891546726227,0.0763120427727699,0.0,1.0,0.127887472510338,0.0,43.2504653930664,921.090026855469,,0.726524353027344,8.34714031219482,1.37897574901581,4.46597480773926,7.28076982498169,2.07798218727112,1.73463225364685,5.50932645797729,2.08953762054443,4.0,3.80561757087708,2.55776834487915,0.746505558490753
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,7.13445711135864,0.0,0.00603731954470277,0.0,1.0,0.0,0.0,-0.00616778479889035,0.0,0.0,2.0,0.0,0.0,1.33209192752838,166.020004272461,32.5900001525879,0.15811388194561,3.20000004768372,0.228824555873871,3.0,1.98426699638367,0.288675129413605,0.0707106813788414,1.18882751464844,0.0,0.0,0.682377934455872,0.0707106813788414,0.0238622296601534
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.0,13.9089260101318,0.215496212244034,-0.117517873644829,0.107038088142872,6.5518536567688,0.0,0.0,-0.0862112641334534,0.0277777779847383,0.0,1.0,0.0252291187644005,0.0,15.6565818786621,397.029998779297,53.310001373291,0.186996042728424,4.88888883590698,0.380551904439926,2.77777767181396,3.75086307525635,0.636082768440247,0.477492660284042,2.27777886390686,0.459032356739044,0.0,1.4420211315155,0.943641483783722,0.244370818138123
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.0,12.9089260101318,0.312392085790634,-0.267198204994202,0.131445854902267,3.94154000282288,0.0,0.0,-0.126084014773369,0.0456435456871986,0.0,2.0,0.0684653222560883,1.0,10.7711162567139,466.029998779297,,0.3673355281353,4.13265323638916,0.566248655319214,2.5,3.69664263725281,0.6910440325737,0.67358535528183,2.74740242958069,0.678319931030273,1.0,1.78940272331238,1.17254662513733,0.376165568828583
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.0,17.847728729248,0.288109511137009,-0.0509822368621826,0.107038088142872,6.4474196434021,0.0,0.0,0.0150541979819536,0.0215165745466948,0.0,1.0,0.0259728021919727,0.0,12.8381261825562,331.029998779297,75.5400009155273,0.342325538396835,4.13265323638916,0.626533687114716,2.5,3.91264510154724,0.70412415266037,0.567628145217896,2.68522787094116,0.567660868167877,0.0,1.71044015884399,0.957914292812347,0.118569627404213
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,16.4944458007812,0.347172290086746,-0.00834529846906662,0.19001992046833,10.1704950332642,0.0,1.0,-0.00537424627691507,0.0598527938127518,0.0,0.0,0.0423489958047867,0.0,14.1627397537231,466.029998779297,41.4599990844727,0.241202265024185,5.91499996185303,0.392278760671616,3.5,4.63823175430298,0.61237245798111,0.454688489437103,3.12918663024902,0.462386935949326,1.0,2.03517818450928,1.29377436637878,0.073395237326622
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,17.4327297210693,0.13738726079464,-0.0120040671899915,0.20412415266037,5.85380077362061,0.0,0.0,-0.00937795545905828,0.0240562614053488,0.0,0.0,0.0550550147891045,0.0,8.72638034820557,184.029998779297,52.0400009155273,0.355648905038834,2.72222232818604,0.48582935333252,1.70414197444916,2.88233089447021,0.760079681873322,0.461769163608551,2.20967483520508,0.50458174943924,0.0,1.28393113613129,0.726155757904053,0.0605827607214451
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,10.9089260101318,0.0,-0.00174343504477292,0.0,2.38110160827637,0.0,0.0,-0.0075646466575563,0.0,0.0,2.0,0.0,0.0,8.494553565979,289.029998779297,34.1399993896484,0.12855489552021,4.83950614929199,0.27824130654335,3.55555558204651,3.05344557762146,0.5,0.297906488180161,1.71437311172485,0.158441662788391,2.0,1.0364955663681,0.583597242832184,0.0521444082260132
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,6.54893827438354,0.0,-0.100388512015343,0.0,2.0,0.0,0.0,0.0379717871546745,0.0,0.0,0.0,0.0,0.0,0.0,101.019996643066,32.7599983215332,0.117851130664349,1.0,0.0527046285569668,0.639999985694885,1.65710175037384,0.20412415266037,0.0,1.13791596889496,0.0,0.0,0.439337313175201,0.105409257113934,0.277053087949753
+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%2C1-4H3,0.0,32.8723449707031,2.59690475463867,-0.307272553443909,0.516591250896454,26.1195201873779,0.0,0.0,-0.183417841792107,0.105379417538643,0.0,4.0,0.245634317398071,0.0,50.8661346435547,3677.05004882812,72.8300018310547,1.41102302074432,10.5433883666992,2.73944330215454,6.0357141494751,11.2594976425171,2.3577835559845,3.91983461380005,9.3550271987915,5.15105819702148,2.0,6.93497276306152,5.06989574432373,0.620561122894287
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.0,18.7281532287598,0.12077809125185,-0.00840282440185547,0.222222223877907,0.0,0.0,0.0,-0.0930194854736328,0.015625,0.0,0.0,0.0416649766266346,0.0,21.2149410247803,124.059997558594,52.0400009155273,0.333319813013077,3.3950617313385,0.622966289520264,1.5625,2.83327913284302,1.15470051765442,0.608342826366425,2.08327913284302,0.623713552951813,0.0,1.33128607273102,0.670612394809723,0.349991887807846
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,16.8178520202637,0.23871710896492,0.00488941185176373,0.146608799695969,5.85380077362061,0.0,,-0.00685753207653761,0.0240562614053488,0.0,1.0,0.0455728359520435,,18.0132789611816,205.059997558594,68.2799987792969,0.357958495616913,4.48148155212402,0.642356038093567,2.72108840942383,3.41554427146912,1.20511829853058,0.643627762794495,2.48500919342041,0.635187149047852,,1.60023438930511,0.908044517040253,0.115718580782413
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,5.0,0.0,-0.000482969044242054,0.0,1.0,0.0,0.0,-7.99172357801581e-06,0.0,0.0,1.0,0.0,0.0,0.0,124.0,0.0,0.20412415266037,2.25,0.144337564706802,4.0,1.55047678947449,0.40824830532074,0.0,1.05047678947449,0.0,0.0,0.348461717367172,0.0,0.00146101729478687
+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%29,0.0,29.98166847229,0.91250216960907,-0.186526447534561,0.214363172650337,17.0809097290039,0.0,0.0,0.172561839222908,0.0561312772333622,0.0,0.0,0.0661011636257172,0.0,37.893138885498,709.049987792969,65.1800003051758,0.580405831336975,6.40582704544067,1.01429498195648,3.27662110328674,6.41516447067261,1.36557853221893,1.33400309085846,4.78530979156494,1.73180627822876,0.0,3.21336913108826,2.22429800033569,0.37039378285408
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0721687823534012,6.71997594833374,0.0,-0.0846203714609146,0.0,1.0,0.0,2.0,0.00833440199494362,0.0721687823534012,0.0,1.0,0.0,0.0,0.0,226.020004272461,25.7800006866455,0.144337564706802,1.63265311717987,0.20412415266037,0.979591846466064,2.36180734634399,0.288675129413605,0.216506347060204,1.62993609905243,0.0,0.0,1.02604758739471,0.649519026279449,0.126900359988213
+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%2C1H3,0.0,18.9089260101318,0.84502524137497,-0.201580375432968,0.117851130664349,12.4115562438965,0.0,1.0,-0.10970252007246,0.10424380004406,0.0,1.0,0.0601851865649223,0.0,27.4318542480469,1097.03002929688,,0.34552201628685,6.80529308319092,0.864102184772491,3.48444437980652,6.18834066390991,0.68014669418335,1.33257591724396,4.46791315078735,1.63378167152405,1.0,3.36460781097412,2.48328709602356,0.349337607622147
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,35.1737976074219,0.146458253264427,-0.606948912143707,0.0,1.0,0.0,0.0,-0.253500878810883,0.0,0.0,2.0,0.0,0.0,22.2203903198242,179.070007324219,54.5699996948242,0.553819298744202,4.79289960861206,0.504617691040039,4.44444465637207,3.57076072692871,1.33502495288849,0.386088639497757,2.79270768165588,0.272350877523422,1.0,1.21125984191895,0.517270445823669,0.62253075838089
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.039283711463213,122.962066650391,0.429510623216629,-0.232230767607689,0.267528623342514,2.94168281555176,0.0,0.0,0.088327907025814,0.050458237528801,0.0,1.0,0.108646027743816,0.0,27.2384014129639,351.040008544922,38.689998626709,1.01856088638306,3.40828394889832,1.12669742107391,1.99111115932465,4.50303983688354,0.70412415266037,0.96075040102005,4.28472709655762,1.11569237709045,0.0,1.93882322311401,1.18412029743195,0.448450475931168
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.0,13.0978765487671,0.192049995064735,-0.115065477788448,0.184195280075073,5.41988611221313,0.0,0.0,0.139335572719574,0.0340206921100616,0.0,0.0,0.0531596653163433,0.0,8.10283660888672,310.040008544922,66.7600021362305,0.292471557855606,3.40828394889832,0.478354722261429,1.99111115932465,3.16990160942078,0.675528645515442,0.445083528757095,2.32415080070496,0.467351496219635,1.0,1.49394929409027,0.856784701347351,0.506349146366119
+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%29,0.0,18.268913269043,0.505922913551331,-0.212544590234756,0.244569525122643,7.9133334159851,0.0,0.0,-0.221301794052124,0.0497526861727238,0.5,1.0,0.0531877316534519,0.0,30.8710651397705,721.039978027344,65.1800003051758,0.510998368263245,5.10416650772095,1.4493944644928,2.07999992370605,5.24822664260864,1.00236427783966,2.14442944526672,3.72977161407471,1.9278998374939,0.0,3.00131630897522,2.04045033454895,0.32059434056282
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.0,33.1382598876953,0.221057251095772,-0.0871755108237267,0.0510310381650925,3.04182171821594,0.0,0.0,-0.0006580536137335,0.0320750139653683,0.0,0.0,0.0160375069826841,0.0,18.7104244232178,135.029998779297,0.0,1.77655053138733,2.93877553939819,1.49315965175629,2.28571438789368,3.86152362823486,1.51036298274994,1.47436606884003,4.14501667022705,1.23841691017151,0.0,1.75576961040497,1.0050995349884,0.125463396310806
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,5.13445711135864,0.0,-0.0441818237304688,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,52.0200004577637,44.0800018310547,0.111803397536278,1.33333337306976,0.0,,0.973606824874878,0.577350258827209,0.0,0.585410177707672,0.0,0.0,0.0,0.0,0.0965122357010841
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,6.49444532394409,0.0,-0.0285770501941442,0.0,0.0,0.0,1.0,0.0199202615767717,0.0,0.0,0.0,0.0,0.0,1.55346596240997,124.029998779297,58.2799987792969,0.0,4.0,0.0,4.0,1.45845627784729,0.0,0.0,0.677730917930603,0.0,0.0,0.256140977144241,0.0645497217774391,0.123426102101803
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,7.77446889877319,0.0261891391128302,-0.0563381053507328,0.0,0.0,0.0,0.0,-0.0030517578125,0.0,0.0,1.0,0.0,0.0,3.33209204673767,154.009994506836,17.0699996948242,0.0,6.0,0.0,6.0,2.14638590812683,0.0,0.0,1.04676640033722,0.0,1.0,0.493239730596542,0.220622062683105,0.139346495270729
+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%2C1H2,0.275412440299988,66.0509872436523,5.05574607849121,-0.074646882712841,3.69101715087891,4.0,0.0,0.0,-0.0783612951636314,1.21997487545013,0.0,0.0,3.18710446357727,0.0,115.977783203125,619.070007324219,12.5299997329712,2.91401886940002,2.68698358535767,9.88798713684082,0.79778391122818,8.51693153381348,2.89746475219727,17.6573753356934,9.5818338394165,29.6060199737549,0.0,10.0797109603882,8.34370040893555,0.419459044933319
+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,0.0,48.8510131835938,0.80751383304596,-0.049003891646862,0.262891709804535,17.8274536132812,0.0,0.0,0.0022034936118871,0.0555555559694767,0.0,0.0,0.0907718539237976,0.0,43.5173721313477,423.040008544922,0.0,0.928559720516205,6.43787002563477,1.40305531024933,3.75,6.66052103042603,1.35512804985046,1.83879125118256,5.47146129608154,2.10089945793152,0.0,3.33669304847717,2.30640721321106,0.107385769486427
+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%29,0.0,28.5856170654297,0.932032406330109,-0.253402143716812,0.0897791907191277,7.83986806869507,0.0,0.0,-0.0455352440476418,0.0277777779847383,0.0,2.0,0.0379752777516842,1.0,36.3268280029297,1102.06005859375,83.0599975585938,0.762588500976562,7.69526624679565,1.68071365356445,4.5,7.07509803771973,1.69935870170593,2.18480658531189,5.32271289825439,2.49317145347595,3.0,3.76006984710693,2.68220210075378,0.399450480937958
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,4.77446889877319,0.0,-0.0811988413333893,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,88.0100021362305,12.5299997329712,0.16666667163372,0.479999989271164,0.0,0.444444447755814,1.50997591018677,0.288675129413605,0.0,1.1439505815506,0.0,0.0,0.333333343267441,0.0,0.174877882003784
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.0,11.7744693756104,0.264534413814545,-0.0876566246151924,0.117851130664349,7.00378656387329,0.0,0.0,0.0108065456151962,0.0277777779847383,0.0,1.0,0.0309820845723152,0.0,8.33209228515625,419.010009765625,9.22999954223633,0.185892507433891,4.79289960861206,0.350732952356339,2.84444451332092,3.60378956794739,0.40824830532074,0.374536633491516,2.3408739566803,0.313606858253479,0.0,1.53909397125244,0.928285896778107,0.153706252574921
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,8.7199764251709,0.0589255653321743,-0.0197550412267447,0.0,0.0,0.0,2.0,0.0206244084984064,0.0,0.0,0.0,0.0,0.0,4.33237028121948,305.019989013672,24.0599994659424,0.0,7.0,0.0,7.19999980926514,2.59010004997253,0.0,0.0,1.33915197849274,0.0,0.0,0.617799282073975,0.288675129413605,0.0685958787798882
+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%2C1-2H3,0.111111111938953,51.293628692627,6.32856273651123,-0.159582078456879,2.13546872138977,9.4207944869995,0.0,0.0,-0.233334645628929,0.451509565114975,0.63245552778244,2.0,1.11588370800018,0.0,163.77799987793,3319.1201171875,230.119995117188,2.38955235481262,8.86965942382812,6.40156602859497,2.84879469871521,13.2279529571533,4.60733795166016,11.7946004867554,12.1824855804443,18.5774345397949,4.0,10.8157520294189,9.58610534667969,1.00753128528595
+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%29,0.0,24.9523086547852,0.372565031051636,-0.234708294272423,0.107038088142872,10.774712562561,0.0,1.0,0.100199893116951,0.0277777779847383,0.0,0.0,0.0277777779847383,0.0,22.6538467407227,845.080017089844,145.240005493164,0.453576654195786,9.1065092086792,0.690913677215576,7.02551031112671,5.73145961761475,1.5618349313736,0.537046194076538,4.00574350357056,0.477456748485565,2.0,2.44205474853516,1.28039717674255,0.549073815345764
+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%2C1H3,0.0,38.7489128112793,0.945567429065704,-0.195726826786995,0.25,15.5791988372803,0.0,0.0,0.123690098524094,0.0555555559694767,0.25,1.0,0.0907718539237976,0.0,41.5527610778809,876.049987792969,46.5299987792969,0.816502928733826,7.51300716400146,1.5047060251236,3.85484838485718,7.1542649269104,1.66637456417084,1.81020605564117,5.31753778457642,2.07993912696838,1.0,3.59878826141357,2.27206492424011,0.428665369749069
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,55.5637664794922,0.923287570476532,-0.0231912191957235,0.374108165502548,12.614465713501,0.0,0.0,0.0268668755888939,0.0448895953595638,0.0,0.0,0.147867605090141,0.0,51.1818656921387,257.049987792969,0.0,0.89687442779541,5.32544374465942,2.45212435722351,2.55999994277954,6.48943424224854,1.32092034816742,2.89048099517822,5.27258253097534,3.57990097999573,0.0,4.38945341110229,2.48529291152954,0.142714470624924
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,3.35998797416687,0.0,-0.0346730649471283,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,58.0099983215332,21.9400005340576,0.0,0.222222223877907,0.0,0.0,1.20710682868958,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0693461298942566
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,11.7127532958984,0.0,-0.0138107100501657,0.0,0.0,0.0,0.0,-0.00410375744104385,0.0,0.0,1.0,0.0,0.0,0.0,52.0099983215332,0.0,0.0,3.0,0.0,4.0,1.5653373003006,0.0,0.0,0.711297810077667,0.0,0.0,0.377964466810226,0.0,0.0276564415544271
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,13.4872226715088,0.0,-0.0466516055166721,0.0,1.0,0.0,0.0,0.0343277901411057,0.0,0.0,1.0,0.0,0.0,0.0,61.0200004577637,17.0699996948242,0.377964466810226,2.25,0.154303357005119,4.0,1.80103957653046,0.40824830532074,0.0,1.50203418731689,0.0,1.0,0.290386110544205,0.0,0.191449820995331
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,9.49444484710693,0.111535504460335,-0.0322024784982204,0.0721687823534012,0.0,1.0,0.0,-0.0211913622915745,0.079056940972805,0.0,0.0,0.0353553406894207,1.0,3.83036923408508,268.029998779297,32.6699981689453,0.100000001490116,3.11111116409302,0.182246178388596,1.79999995231628,3.01502966880798,0.20412415266037,0.207735031843185,2.09597301483154,0.182246178388596,1.0,1.44792556762695,0.95886468887329,0.0583950057625771
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,23.8581314086914,0.804984450340271,-0.193208903074265,2.00969266891479,0.0,0.0,0.0,-0.274789959192276,1.13841998577118,0.0,0.0,3.33132171630859,3.0,12.0,515.049987792969,50.9300003051758,2.00590062141418,1.83673465251923,5.20491981506348,0.87791496515274,6.84053421020508,1.02923774719238,6.78556060791016,7.56757068634033,7.15731143951416,0.0,7.19453144073486,5.42447853088379,0.229506134986877
+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%29,0.0,31.0361614227295,0.789021730422974,-0.18667434155941,0.23848395049572,15.3864774703979,0.0,0.0,0.177834123373032,0.0555555559694767,2.0,2.0,0.0789166688919067,0.0,24.2801055908203,1101.0400390625,46.5299987792969,1.17739188671112,7.51300716400146,1.57439541816711,5.0,6.9837646484375,2.16528463363647,1.28462183475494,5.7443904876709,1.2650591135025,1.0,3.49818754196167,1.88724064826965,0.40036728978157
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,10.7127532958984,0.0,-0.0112892696633935,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,2.0,0.0,0.0,1.06290197372437,0.0,0.0,0.462910056114197,0.0,0.0,0.0,0.0,0.0278811901807785
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,10.7127532958984,0.0,-0.01770244166255,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,43.0099983215332,0.0,0.0,2.0,0.0,0.0,1.50889050960541,0.0,0.0,0.801783740520477,0.0,0.0,0.0,0.0,0.0441656224429607
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,46.2580909729004,0.0,-0.0118375355377793,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,43.0099983215332,0.0,0.0,2.0,0.0,0.0,2.09583687782288,0.0,0.0,1.38873016834259,0.0,0.0,0.0,0.0,0.0293095912784338
+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%2B1,0.0304290316998959,20.4033718109131,0.503806471824646,-0.151437699794769,0.334931492805481,8.36483192443848,1.0,1.0,-0.00092504604253918,0.0887164399027824,0.0,0.0,0.0786565616726875,1.0,22.5710258483887,817.059997558594,,0.454462468624115,6.25,0.805393815040588,3.72889423370361,5.3290376663208,1.15082406997681,1.00985062122345,3.93136715888977,1.01169955730438,0.0,2.61842560768127,1.76062476634979,0.340355277061462
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0,8.35998821258545,0.115408346056938,-0.00609220378100872,0.16666667163372,5.11154460906982,0.0,0.0,0.00362551980651915,0.0277777779847383,0.0,1.0,0.0438152849674225,0.0,3.33237051963806,233.009994506836,26.0200004577637,0.262891709804535,2.51999998092651,0.28322646021843,1.79999995231628,2.61004233360291,0.577350258827209,0.335636228322983,1.91413795948029,0.258594483137131,0.0,1.04212951660156,0.670121014118195,0.0166525710374117
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,20.4255065917969,0.0,-0.0215894691646099,0.0,1.0,0.0,0.0,0.0210432112216949,0.0,0.0,1.0,0.0,0.0,0.0,80.0199966430664,0.0,0.462910056114197,2.25,0.524890661239624,4.0,2.44203591346741,0.40824830532074,0.0,1.98872208595276,0.0,0.0,0.98780071735382,0.0,0.0941488593816757
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,16.4944458007812,0.312006711959839,-0.058946006000042,0.284517794847488,12.3619976043701,0.0,0.0,-0.00412372127175331,0.0555555559694767,0.0,0.0,0.054755475372076,0.0,12.9965543746948,574.030029296875,61.2700004577637,0.328532844781876,5.36507940292358,0.447398453950882,3.5,4.62833309173584,0.98559856414795,0.456324309110641,3.24013328552246,0.496450453996658,0.0,1.99590170383453,1.20782077312469,0.147786676883698
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,8.77446937561035,0.0632261782884598,-0.0562431924045086,0.0721687823534012,3.96540641784668,0.0,,-0.00188819470349699,0.0320750139653683,0.0,0.0,0.0185185186564922,,3.66418385505676,140.009994506836,17.0699996948242,0.096225045621395,3.11111116409302,0.150394827127457,1.79999995231628,2.43506097793579,0.20412415266037,0.14158596098423,1.5285347700119,0.100263215601444,,0.935655236244202,0.531606316566467,0.137378633022308
+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%2C1-3H2,0.0729166641831398,79.7020263671875,2.70948314666748,-0.0220521669834852,2.1923816204071,2.0800838470459,0.0,0.0,-0.167060121893883,0.590085685253143,1.63299322128296,0.0,2.27311015129089,0.0,155.065765380859,423.079986572266,0.0,2.90192461013794,3.55265307426453,10.8987169265747,1.03198063373566,8.40200519561768,2.72565174102783,20.5641345977783,8.62400817871094,33.6108856201172,0.0,9.730149269104,7.54607057571411,0.390820860862732
+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%2C2-3H3,0.0721687823534012,27.3234062194824,3.94029355049133,-0.198549151420593,1.03485023975372,22.7578048706055,0.0,0.0,-0.00518210418522358,0.368305385112762,2.62074136734009,2.0,0.773914039134979,0.0,49.3246421813965,2536.03002929688,43.3699989318848,1.70344305038452,6.55785131454468,4.65889692306519,2.74934911727905,9.80707931518555,2.56876659393311,8.05725002288818,8.86342430114746,11.0749111175537,2.0,7.97078561782837,6.85861444473267,0.396180242300034
+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%29,0.0,18.6221981048584,0.323128581047058,-0.158298835158348,0.184195280075073,4.24583578109741,0.0,0.0,-0.0777667835354805,0.0144337564706802,0.0,1.0,0.0360260978341103,0.0,17.113899230957,331.040008544922,84.8099975585938,0.283186197280884,4.13265323638916,0.347735911607742,2.84444451332092,3.92686486244202,0.78147441148758,0.562226474285126,2.66748070716858,0.506179809570312,0.0,1.46000862121582,1.08458745479584,0.214425042271614
+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%2C1-6H3,0.0,37.748291015625,1.55447995662689,-0.580230355262756,0.0,10.8426628112793,0.0,0.0,-0.315349072217941,0.0,0.0,6.0,0.0,0.0,50.454418182373,5429.0498046875,54.5699996948242,0.795037984848022,18.7438011169434,1.58600425720215,14.6049385070801,12.8788938522339,1.5391491651535,1.67810106277466,9.0019006729126,1.647620677948,1.0,6.38438177108765,3.74768924713135,0.549830913543701
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,11.5489377975464,0.0920976400375366,-0.176942571997643,0.0,2.70160007476807,0.0,0.0,-0.0329196527600288,0.0,0.0,2.0,0.0,0.0,9.66045951843262,439.019989013672,26.2999992370605,0.467173844575882,5.76000022888184,0.279811501502991,7.0,3.42992234230042,0.696923434734344,0.282820582389832,2.5696587562561,0.171958014369011,1.0,0.937087059020996,0.544130742549896,0.273057341575623
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0721687823534012,70.9892730712891,2.21372103691101,-0.0114130768924952,2.29086518287659,0.0,0.0,0.0,-0.179445207118988,0.594636619091034,6.08914184570312,2.0,2.39115405082703,0.0,128.642578125,457.070007324219,0.0,3.93717741966248,2.77777767181396,13.6429405212402,0.87111109495163,7.48723745346069,3.64054441452026,23.1522674560547,9.32194328308105,39.0488357543945,0.0,9.7920207977295,6.67425060272217,0.346211612224579
+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%2C1H2,0.151484087109566,79.7020263671875,4.23353624343872,-0.0140093760564923,2.45943522453308,3.14734530448914,0.0,0.0,-0.0686454325914383,0.810432255268097,0.0,0.0,2.47151970863342,0.0,124.881561279297,370.079986572266,0.0,2.99182367324829,3.17896270751953,10.2446041107178,0.998959422111511,8.35483455657959,2.80291223526001,17.654426574707,9.29447555541992,29.7396392822266,0.0,9.79196166992188,7.46047782897949,0.342368513345718
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.03125,13.3599882125854,0.638793885707855,-0.0155909238383174,0.606913268566132,13.1604700088501,0.0,0.0,0.00125647673849016,0.127724334597588,0.0,0.0,0.159722223877907,0.0,13.3323707580566,420.010009765625,12.8900003433228,0.288675129413605,3.2925169467926,0.705341815948486,1.33333337306976,4.404700756073,0.605498850345612,1.06618571281433,3.21616744995117,1.20681965351105,0.0,2.41363930702209,1.79905605316162,0.0349450334906578
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.0,23.4872226715088,0.562440574169159,-0.0272793807089329,0.256364077329636,13.483832359314,0.0,0.0,-0.00656332075595856,0.0561312772333622,0.0,0.0,0.0777263268828392,0.0,18.5676593780518,519.02001953125,20.2299995422363,0.473445147275925,5.36507940292358,0.725418746471405,3.22560000419617,5.14637756347656,0.89516818523407,0.890861690044403,3.87184524536133,1.0321387052536,0.0,2.51403856277466,1.70614719390869,0.0822494700551033
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,11.1344566345215,0.219724088907242,-0.0904800891876221,0.184195280075073,5.85380077362061,0.0,0.0,0.0512384288012981,0.0240562614053488,0.0,2.0,0.0477660782635212,0.0,7.83064794540405,351.019989013672,35.25,0.308925569057465,3.40828394889832,0.464345902204514,1.99111115932465,3.1390814781189,0.6910440325737,0.529958724975586,2.24540448188782,0.466113746166229,0.0,1.3852037191391,0.853774070739746,0.1712396889925
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.0,8.49444484710693,0.0,-0.122406773269176,0.0,0.0,1.0,0.0,0.0497656837105751,0.0,0.0,2.0,0.0,1.0,3.33209204673767,154.029998779297,32.6699981689453,0.115470051765442,4.16666650772095,0.113807119429111,3.83999991416931,1.97666394710541,0.288675129413605,0.093883216381073,1.05274713039398,0.0272165518254042,1.0,0.450156480073929,0.209353268146515,0.243262007832527
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.102062076330185,5.77446889877319,0.0,-0.0895852074027061,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,149.009994506836,9.22999954223633,0.0,1.44000005722046,0.0,0.639999985694885,2.0773503780365,0.0,0.0,1.31947922706604,0.0,0.0,0.82735025882721,0.510310351848602,0.168022021651268
+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%2C1H3,0.0288675129413605,25.268913269043,1.13316130638123,-0.116292379796505,0.63146436214447,18.2539119720459,0.0,0.0,-0.0513858273625374,0.137000188231468,0.0,1.0,0.149133294820786,2.0,42.7606887817383,1519.0400390625,40.6199989318848,0.456542521715164,8.39273357391357,1.10123932361603,3.81944441795349,8.01674842834473,1.07653844356537,1.6854362487793,5.66599464416504,2.15956854820251,2.0,4.06157636642456,2.87698173522949,0.333959251642227
+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%29,0.0,47.3967666625977,1.50258469581604,-0.224177345633507,0.469878643751144,18.0072765350342,0.0,1.0,-0.146365493535995,0.0661547183990479,0.0,2.0,0.158829405903816,0.0,63.9806175231934,1397.10998535156,166.960006713867,1.50568604469299,8.859375,2.41072583198547,5.43751811981201,9.76341724395752,4.316565990448,2.79015517234802,8.00751972198486,3.30403399467468,5.0,5.21145153045654,3.4562087059021,0.606836438179016
+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%29,0.0589255653321743,15.9343976974487,0.225328728556633,-0.17573007941246,0.243120849132538,1.31037068367004,1.59054148197174,2.0,-0.118189662694931,0.0558150969445705,0.0,2.0,0.0539997443556786,1.0,16.5437164306641,573.070007324219,17.0699996948242,0.425910323858261,5.02422142028809,0.543313920497894,3.32409977912903,3.95189094543457,1.04433107376099,0.594139099121094,2.96202850341797,0.425063639879227,1.0,1.61036562919617,1.02552545070648,0.41605669260025
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.0,13.5489377975464,0.269775480031967,-0.123096518218517,0.107038088142872,8.42163562774658,0.0,0.0,0.0191010106354952,0.0277777779847383,0.0,1.0,0.027377737686038,0.0,10.9962759017944,444.019989013672,29.4599990844727,0.238802030682564,4.88888883590698,0.495079547166824,2.77777767181396,3.7221953868866,0.606493055820465,0.491834759712219,2.45369935035706,0.402675300836563,0.0,1.68058359622955,0.937170565128326,0.235021412372589
+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%29,0.0,17.8544330596924,0.436431765556335,-0.121795050799847,0.107038088142872,8.42557334899902,0.0,3.0,0.006625821813941,0.0277777779847383,0.0,3.0,0.0335307456552982,0.0,19.3254795074463,985.039978027344,53.1599998474121,0.540890634059906,7.34999990463257,0.599646627902985,5.26446294784546,5.42597389221191,1.01474142074585,0.650233328342438,3.92863917350769,0.666209399700165,1.0,2.10518312454224,1.30994391441345,0.240192621946335
+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%2C1-2H3,0.0294627826660872,27.8723449707031,0.97466778755188,-0.519023835659027,0.312285453081131,11.9529457092285,0.0,0.0,0.398305952548981,0.0548540242016315,0.0,2.0,0.0733043998479843,0.0,30.9851036071777,2473.05004882812,46.1500015258789,0.321975260972977,12.3688888549805,0.736499011516571,7.42439746856689,8.99367046356201,0.666666686534882,1.02304577827454,5.85506391525269,1.18211340904236,0.0,3.85796165466309,2.53094530105591,0.837394177913666
+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%2C1-4H3,0.0,29.0978755950928,1.04085147380829,-0.334569275379181,0.0,12.4563493728638,0.0,0.0,-0.0349373295903206,0.0,0.0,4.0,0.0,0.0,31.3209190368652,3839.0400390625,52.5999984741211,0.526099443435669,18.3673477172852,1.03025674819946,15.7526750564575,10.8788709640503,0.98559856414795,1.02661406993866,7.40613651275635,0.912182211875916,2.0,5.05840015411377,2.90082335472107,0.536209285259247
+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%2C1-2H3,0.0,16.7199764251709,0.627955734729767,-0.0131299579516053,0.350732952356339,15.0080585479736,0.0,0.0,-0.00530712259933352,0.0481125228106976,0.0,2.0,0.0999465584754944,0.0,16.3323707580566,849.02001953125,52.0400009155273,0.622008442878723,5.10416650772095,1.2087961435318,2.83111119270325,5.30341815948486,1.27614235877991,1.19862878322601,4.14273452758789,1.42745113372803,0.0,2.87293410301208,1.71052324771881,0.0316393189132214
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,8.54893779754639,0.0,-0.183973640203476,0.0,1.41421353816986,0.0,0.0,-0.0217447988688946,0.0,0.0,1.0,0.0,0.0,3.33209204673767,154.020004272461,26.2999992370605,0.0481125228106976,4.16666650772095,0.0680413842201233,3.83999991416931,2.10095357894897,0.288675129413605,0.0580769516527653,0.956172466278076,0.0240562614053488,1.0,0.453263133764267,0.201184466481209,0.272876739501953
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,23.4255065917969,0.125988155603409,-0.0152897946536541,0.16666667163372,5.65685415267944,0.0,0.0,-0.00136178592219949,0.0277777779847383,0.0,0.0,0.0629940778017044,0.0,5.90347480773926,88.0199966430664,0.0,0.377964466810226,2.51999998092651,0.436435788869858,1.79999995231628,2.95526051521301,0.577350258827209,0.344206035137177,2.30930733680725,0.499412149190903,0.0,1.30749583244324,0.681525647640228,0.0509229935705662
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,6.71997594833374,0.0,-0.00787865929305553,0.0,0.0,0.0,1.0,-0.000586941547226161,0.0,0.0,1.0,0.0,0.0,2.33237051963806,259.019989013672,38.0499992370605,0.0,5.0,0.0,5.33333349227905,2.34933519363403,0.0,0.0,1.30767750740051,0.0,0.0,0.674667656421661,0.278838753700256,0.0258236769586802
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.039283711463213,8.54893779754639,0.0248451996594667,-0.106095008552074,0.102062076330185,2.82842707633972,0.0,0.0,0.107042357325554,0.0277777779847383,0.0,0.0,0.0124225998297334,0.0,2.66418385505676,127.019996643066,33.3699989318848,0.0833333358168602,2.34375,0.133492842316628,1.1851851940155,2.06494927406311,0.20412415266037,0.126366481184959,1.23747742176056,0.0248451996594667,0.0,0.735937893390656,0.402544885873795,0.262317299842834
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.0,12.6833953857422,0.0670820400118828,-0.152977347373962,0.0,0.0,0.0,0.0,0.304942548274994,0.0,0.0,0.0,0.0,1.0,10.9925518035889,486.040008544922,63.9300003051758,0.15811388194561,7.11111116409302,0.335410207509995,5.53086423873901,3.39736652374268,0.20412415266037,0.387170821428299,2.01246118545532,0.212132036685944,0.0,1.24868333339691,0.759674251079559,0.370013624429703
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,23.1999759674072,0.131222665309906,-0.113645315170288,0.0,0.0,0.0,0.0,0.164972424507141,0.0,0.0,0.0,0.0,0.0,6.90347480773926,154.029998779297,9.22999954223633,0.0,6.0,0.0,6.0,3.18091773986816,0.0,0.0,1.74626588821411,0.0,0.0,0.751585185527802,0.429388910531998,0.281933844089508
+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%2C1H3,0.0793816149234772,28.6468143463135,1.52248334884644,-0.328907459974289,1.01781952381134,18.3096237182617,0.0,0.0,-0.480904787778854,0.166238144040108,0.0,1.0,0.245645403862,0.0,56.4026641845703,1048.06005859375,74.2200012207031,0.692337870597839,6.02055168151855,1.65968954563141,2.33333325386047,7.4696249961853,1.70031785964966,2.53753423690796,5.75286388397217,3.10514354705811,1.0,4.50429058074951,3.43170738220215,0.74701189994812
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,19.6216793060303,0.191982254385948,-0.00583294266834855,0.131445854902267,5.65685415267944,0.0,0.0,-0.00359321758151054,0.0277777779847383,0.0,0.0,0.043919637799263,0.0,9.44629096984863,106.040000915527,34.1399993896484,0.300785630941391,3.40828394889832,0.408175408840179,2.28571438789368,2.97706913948059,0.788675129413605,0.335099399089813,2.16996240615845,0.335171967744827,2.0,1.28942108154297,0.688795149326324,0.082793116569519
+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%29,0.025000000372529,21.268913269043,0.722434997558594,-0.235018447041512,0.541706025600433,12.3981561660767,0.0,0.0,-0.0747206136584282,0.111510708928108,0.0,0.0,0.0945532098412514,0.0,37.0965042114258,747.039978027344,65.1800003051758,0.4915931224823,5.78000020980835,1.21802508831024,2.49215793609619,5.91300821304321,1.23125290870667,1.87801253795624,4.28967475891113,2.08670425415039,0.0,3.18034100532532,2.31329822540283,0.301696985960007
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,12.7199764251709,0.386894524097443,-0.00985705945640802,0.310875236988068,11.106315612793,0.0,0.0,0.00240391958504915,0.0481125228106976,0.0,0.0,0.0796118155121803,0.0,12.9971113204956,397.019989013672,52.0400009155273,0.311004221439362,3.3950617313385,0.681285560131073,1.5625,3.81538414955139,0.743570029735565,0.897791862487793,2.78960061073303,1.00145995616913,0.0,1.98952960968018,1.35858237743378,0.030766174197197
+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%29,0.113077633082867,27.6655807495117,0.554020643234253,-0.26998382806778,0.474854648113251,6.06319618225098,0.458566069602966,1.0,0.266496360301971,0.111281804740429,0.0,0.0,0.113859154284,0.0,28.0518188476562,304.089996337891,144.710006713867,0.35037836432457,6.25,0.644113481044769,3.48444437980652,5.20305967330933,1.03745746612549,0.842595636844635,3.64736795425415,0.737662374973297,2.0,2.49326467514038,1.73439431190491,0.490651518106461
+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%29,0.0,23.5378284454346,0.727217972278595,-0.441086739301682,0.368390560150146,7.64750289916992,0.872871577739716,0.0,0.321773022413254,0.0500000007450581,0.0,0.0,0.0781284347176552,2.0,25.8980331420898,954.080017089844,,0.586748540401459,7.13580226898193,0.796075522899628,5.11999988555908,6.06146907806396,1.56294882297516,1.12242066860199,4.61840295791626,1.01459801197052,2.0,2.9039888381958,2.15783953666687,0.753251075744629
+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%29,0.0,16.268913269043,0.280694365501404,-0.144952550530434,0.164266422390938,7.18844223022461,0.0,0.0,0.0125794867053628,0.0240562614053488,0.0,2.0,0.0344681032001972,0.0,16.8548202514648,602.039978027344,67.8399963378906,0.316794484853745,5.77777767181396,0.435097366571426,3.96000003814697,4.39743566513062,1.01474142074585,0.557734251022339,2.81415867805481,0.544049918651581,0.0,1.58411419391632,1.07918167114258,0.29498416185379
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,10.4944448471069,0.0909610167145729,-0.0189520716667175,0.20412415266037,5.85380077362061,0.0,0.0,-0.000209629492019303,0.0240562614053488,0.0,0.0,0.0385360643267632,0.0,5.02445030212402,217.029998779297,72.2699966430664,0.244108095765114,2.72222232818604,0.342518478631973,1.70414197444916,2.53899097442627,0.760079681873322,0.306271016597748,1.81825315952301,0.298112750053406,0.0,1.05158722400665,0.572996973991394,0.09298737347126
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0294627826660872,12.3234071731567,0.21403905749321,-0.242228090763092,0.330230087041855,6.89817905426025,0.0,0.0,-0.0559304244816303,0.0580769516527653,0.0,0.0,0.058547168970108,0.0,7.77074480056763,199.029998779297,38.689998626709,0.192386731505394,2.55999994277954,0.343271672725677,1.24099719524384,2.94723916053772,0.622008442878723,0.418364018201828,2.03756427764893,0.357420712709427,0.0,1.35615253448486,0.885225236415863,0.358482718467712
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0294627826660872,13.5489377975464,0.385899424552917,-0.235097572207451,0.310301214456558,8.83114051818848,0.0,0.0,0.0111519182100892,0.0580769516527653,0.0,0.0,0.0647992268204689,0.0,10.9962759017944,397.019989013672,18.4599990844727,0.235702261328697,3.80622839927673,0.457979053258896,1.85950410366058,3.8936824798584,0.537457466125488,0.592117011547089,2.68041300773621,0.54393869638443,0.0,1.81702029705048,1.23458707332611,0.304060280323029
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0,15.0433835983276,0.1983472853899,-0.0825120359659195,0.155437618494034,5.85380077362061,0.0,0.0,0.0242553763091564,0.0240562614053488,0.0,1.0,0.0344681032001972,0.0,13.519003868103,268.049987792969,69.3899993896484,0.254062294960022,4.296875,0.468979686498642,2.49307489395142,3.22783660888672,0.902368903160095,0.492851674556732,2.18336296081543,0.419251322746277,2.0,1.42410337924957,0.835311770439148,0.229153513908386
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,11.3599882125854,0.363746374845505,-0.00503009604290128,0.282117545604706,10.6178750991821,0.0,0.0,-0.000175877154106274,0.0518340393900871,0.0,0.0,0.0737416818737984,0.0,8.33237075805664,331.010009765625,26.0200004577637,0.262891709804535,3.1640625,0.482122391462326,1.60000002384186,3.60405921936035,0.622008442878723,0.609116733074188,2.60658812522888,0.679712653160095,0.0,1.773521900177,1.20779895782471,0.0153828430920839
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,9.77446937561035,0.172737121582031,-0.0882934257388115,0.294627815485001,6.08555364608765,0.0,0.0,0.000579445681069046,0.087630569934845,0.0,0.0,0.0826685503125191,0.0,5.66418409347534,252.009994506836,12.5299997329712,0.179558381438255,2.31952667236328,0.314661234617233,1.27999997138977,3.13198447227478,0.333333343267441,0.331264495849609,2.23265886306763,0.273924201726913,0.0,1.3380241394043,0.860139191150665,0.17878982424736
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,4.50204420089722,0.0,-0.0280794370919466,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,2.0,0.0,0.0,0.626466155052185,0.0,0.0,0.154303357005119,0.0,0.0,0.0,0.0,0.0702685862779617
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,16.7744693756104,0.662971496582031,-0.022729180753231,0.16666667163372,5.11154460906982,0.0,0.0,-0.00586500903591514,0.020833333954215,5.76183605194092,7.0,0.050983615219593,0.0,27.3246440887451,1360.01000976562,20.2299995422363,2.86690592765808,4.34911251068115,2.54504346847534,3.25,5.8783073425293,3.44887828826904,3.04190325737,6.70864915847778,4.01235008239746,0.0,2.8702826499939,1.92223536968231,0.0542099289596081
+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,0.0,27.5489387512207,2.50413107872009,-0.0587289072573185,0.775404095649719,39.3146438598633,0.0,0.0,0.00877221021801233,0.141901090741158,0.0,0.0,0.263590276241302,0.0,59.3209190368652,1375.02001953125,34.1399993896484,0.864859580993652,6.25,2.29503870010376,2.29362869262695,8.87833309173584,1.69578456878662,3.74004077911377,7.15392780303955,5.36875486373901,2.0,5.9295802116394,4.77788686752319,0.261925518512726
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,9.77446937561035,0.208887293934822,-0.0340108722448349,0.0,3.49413561820984,0.0,0.0,-0.00116552773397416,0.0,0.0,2.0,0.0,0.0,6.66418409347534,604.010009765625,20.2299995422363,0.20412415266037,6.125,0.439748793840408,4.5,3.95518612861633,0.20412415266037,0.402236461639404,2.59907650947571,0.249767690896988,0.0,1.8014749288559,0.917309939861298,0.0831926763057709
+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%29,0.0430331490933895,22.2144203186035,1.25271391868591,-0.134614482522011,0.464726060628891,12.2722549438477,1.44224953651428,1.0,0.313766151666641,0.146298781037331,0.0,2.0,0.186105743050575,1.0,36.3504867553711,1384.05004882812,62.7700004577637,0.637149393558502,6.40582704544067,1.41859936714172,2.97890758514404,7.08599138259888,1.24098742008209,2.19773721694946,5.25204038619995,2.86741495132446,0.0,3.92032742500305,2.98904967308044,0.372330754995346
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0,62.6656799316406,1.96815633773804,-0.25816535949707,0.670654773712158,33.4767951965332,0.0,0.0,-0.072742260992527,0.115264415740967,0.0,0.0,0.203464180231094,0.0,99.2177658081055,2634.14990234375,235.630004882812,1.59280776977539,13.7786178588867,3.01424336433411,7.37240076065063,13.5235013961792,4.69973373413086,4.0197319984436,10.4279823303223,4.76975393295288,4.0,7.30266427993774,5.10788440704346,0.765377283096313
+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%2C5-8H2,0.0,19.0978755950928,0.427195847034454,-0.286281794309616,0.353553384542465,10.8086843490601,0.0,0.0,0.11322183907032,0.0758903026580811,0.0,0.0,0.0782360136508942,0.0,17.1028366088867,784.039978027344,43.5200004577637,0.371785014867783,5.10416650772095,0.33905890583992,3.76923084259033,5.48871374130249,0.81649661064148,0.359042286872864,4.00755071640015,0.391287118196487,0.0,2.14869022369385,1.22457730770111,0.666455984115601
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,7.49444532394409,0.0,-0.126619562506676,0.0,0.0,0.0,0.0,-0.0129287652671337,0.0,0.0,1.0,0.0,1.0,1.33209192752838,139.029998779297,46.3300018310547,0.105409257113934,3.20000004768372,0.148442402482033,3.0,1.77543461322784,0.288675129413605,0.0430331490933895,0.935856580734253,0.0,1.0,0.500542044639587,0.0745356008410454,0.191675037145615
+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%29,0.0,34.7133712768555,1.38348722457886,-0.119722232222557,0.230348020792007,12.1917543411255,0.0,0.0,-0.00402208371087909,0.0486111119389534,0.0,1.0,0.0879636183381081,0.0,46.502368927002,747.070007324219,111.059997558594,1.17948949337006,5.41311120986938,2.22471976280212,3.02958583831787,7.34200096130371,2.9243700504303,2.94812321662903,6.17821025848389,3.5958423614502,4.0,4.41410636901855,2.95358514785767,0.327840328216553
+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,0.0,57.5637664794922,1.02205514907837,-0.0869998782873154,0.262891709804535,15.6241292953491,0.0,0.0,0.012772997841239,0.0555555559694767,0.0,0.0,0.095069095492363,0.0,55.3243217468262,499.049987792969,0.0,2.48497605323792,6.18549346923828,2.37673115730286,3.98615908622742,7.34349346160889,2.37293410301208,3.64608716964722,7.31953859329224,4.33341360092163,0.0,3.8926100730896,2.88878059387207,0.181655734777451
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,19.4255065917969,0.0,-0.0317894145846367,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,13.0200004577637,0.0,0.454568654298782,1.33333337306976,0.0,,1.48744678497314,0.577350258827209,0.0,1.44464087486267,0.0,0.0,0.0,0.0,0.0571735762059689
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,17.0727424621582,0.157722011208534,-0.0126595860347152,0.20412415266037,5.85380077362061,0.0,0.0,-0.0187067035585642,0.0240562614053488,0.0,1.0,0.0652223899960518,0.0,8.56019496917725,217.020004272461,26.0200004577637,0.416653126478195,2.72222232818604,0.626712560653687,1.70414197444916,3.09365582466125,0.760079681873322,0.5552698969841,2.43734574317932,0.69042432308197,0.0,1.47638130187988,0.791878700256348,0.0420913361012936
+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%2C1-2H3,0.0,21.5489387512207,0.743891835212708,-0.0354328788816929,0.262891709804535,21.1690063476562,0.0,0.0,-0.00503200432285666,0.0555555559694767,0.0,2.0,0.0526229776442051,0.0,28.6641845703125,1301.02001953125,40.4599990844727,0.492514550685883,7.85204076766968,1.16005635261536,4.25,6.96126842498779,1.18284916877747,1.74711382389069,4.75796175003052,2.00142669677734,0.0,3.50291633605957,2.50871586799622,0.112795472145081
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.0,10.7199764251709,0.197141528129578,-0.00605560187250376,0.0721687823534012,4.44554471969604,0.0,1.0,0.000362507096724585,0.0320750139653683,0.0,0.0,0.0226804614067078,0.0,6.4985556602478,394.019989013672,38.0499992370605,0.117851130664349,4.76033067703247,0.219416096806526,3.11111116409302,3.40646553039551,0.20412415266037,0.255742847919464,2.18972277641296,0.218446180224419,0.0,1.40083742141724,0.86118358373642,0.0290365051478148
+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%29,0.0279508493840694,16.4399528503418,0.696886301040649,-0.165794491767883,0.666987478733063,9.65257549285889,0.63245552778244,1.0,-0.0541943870484829,0.114389039576054,0.0,1.0,0.155846387147903,1.0,19.5232849121094,519.039978027344,52.0099983215332,0.431473314762115,3.78559994697571,1.03717517852783,1.55555558204651,4.74225807189941,1.00306725502014,1.38907468318939,3.56240057945251,1.59772276878357,0.0,2.7032482624054,1.87449431419373,0.212104231119156
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,14.2256288528442,0.0,-0.207490846514702,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0499992370605,82.9800033569336,0.270859599113464,1.0,0.0,,1.48355901241302,2.0,0.0,0.951187908649445,0.0,2.0,0.0,0.0,0.269426554441452
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.0,11.4944448471069,0.118828162550926,-0.122599929571152,0.0,0.0,1.0,0.0,0.0491257235407829,0.0,0.0,2.0,0.0,1.0,6.66446256637573,439.029998779297,32.6699981689453,0.115470051765442,7.11111116409302,0.113807119429111,7.0,3.51466870307922,0.288675129413605,0.0743570029735565,2.11935091018677,0.0525783412158489,1.0,1.10311305522919,0.509152948856354,0.242558270692825
+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%29,0.0,35.2578048706055,0.878608703613281,-0.387932687997818,0.0,12.0357456207275,0.0,1.0,0.364743918180466,0.0,0.0,5.0,0.0,0.0,49.3116989135742,3619.10009765625,176.740005493164,1.39211881160736,16.6077423095703,1.31039571762085,15.462381362915,10.2554941177368,2.64185523986816,1.58059680461884,8.12771415710449,1.68951714038849,1.0,4.06349086761475,2.74918270111084,0.726246118545532
+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,0.0,48.8510131835938,0.97217833995819,-0.0611044876277447,0.262891709804535,17.8274536132812,0.0,0.0,0.010689465329051,0.0555555559694767,0.0,0.0,0.095069095492363,0.0,43.5173721313477,535.039978027344,0.0,1.08231937885284,6.43787002563477,1.6759979724884,3.75,6.99661874771118,1.35512804985046,2.2754955291748,5.95188140869141,2.61753058433533,0.0,3.71812534332275,2.65753102302551,0.148104220628738
+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,0.0,59.3382377624512,1.0295535326004,-0.0928479954600334,0.25,12.3619976043701,0.0,0.0,0.0800458118319511,0.0555555559694767,0.0,0.0,0.0907718539237976,0.0,60.6526908874512,520.059997558594,20.2299995422363,2.46805334091187,6.01171875,3.2610764503479,3.27662110328674,7.45107460021973,2.65470051765442,4.27517080307007,7.37605953216553,5.03488159179688,,4.25868463516235,2.78280520439148,0.276212781667709
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,14.1233472824097,0.00745355989784002,-0.0916610360145569,0.0,0.0,2.37841415405273,1.0,-0.145895257592201,0.0,0.0,1.0,0.0,1.0,11.8469696044922,106.080001831055,102.690002441406,0.193169504404068,4.76033067703247,0.265360414981842,4.48000001907349,2.14214968681335,0.879652798175812,0.147634759545326,1.32277643680573,0.0991049334406853,3.0,0.643270075321198,0.199653878808022,0.157858401536942
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,37.3448333740234,0.758107721805573,-0.397071927785873,0.174230858683586,0.0,0.5,1.0,-0.114247798919678,0.0433229357004166,0.0,0.0,0.0699819251894951,1.0,33.3348693847656,659.070007324219,51.3800010681152,0.378565520048141,5.77777767181396,0.898287653923035,3.27272725105286,6.06197643280029,0.946923434734344,1.35477447509766,4.24890756607056,1.61784827709198,1.0,2.88193941116333,2.16484761238098,0.477108985185623
+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%2C1H3,0.0279508493840694,16.7199764251709,0.989876449108124,-0.0383247584104538,0.731359124183655,16.0852966308594,0.0,0.0,0.00149461149703711,0.136147990822792,0.0,1.0,0.220315843820572,0.0,23.6647415161133,784.02001953125,,0.448718994855881,4.34911251068115,1.10366296768188,1.76454293727875,5.57460737228394,0.969088971614838,1.78581929206848,4.03799438476562,2.25187015533447,0.0,3.11265015602112,2.41198134422302,0.0798927396535873
+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%29,0.0288675129413605,27.3771915435791,0.298830062150955,-0.517523109912872,0.322104275226593,2.94168281555176,0.81649661064148,0.0,0.208081766963005,0.0621898733079433,0.0,1.0,0.0674257501959801,0.0,23.6017208099365,489.100006103516,,0.483709126710892,5.55765581130981,0.720089793205261,4.42361116409302,4.55964946746826,2.4018611907959,0.86339420080185,3.20646286010742,0.69110518693924,3.0,1.92536985874176,1.20938873291016,0.675445020198822
+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%29,0.0,40.719554901123,1.20155489444733,-0.352679580450058,0.422605067491531,17.8811626434326,0.0,0.0,-0.0242920722812414,0.0709505453705788,0.0,1.0,0.132178902626038,0.0,62.662036895752,1548.07995605469,116.419998168945,0.962798416614532,9.87128162384033,1.79032766819,5.38903045654297,8.94531059265137,2.27563285827637,2.40507578849792,6.93182516098022,3.11953163146973,2.0,4.77017259597778,3.36330151557922,0.726965606212616
+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%2C1-4H3,0.0,37.9383811950684,0.648410320281982,-0.349520891904831,0.100592233240604,7.09485530853271,0.0,0.0,0.0938657894730568,0.0277777779847383,2.37841415405273,4.0,0.0252291187644005,0.0,35.0936393737793,1516.06005859375,63.9700012207031,1.62704074382782,9.20918369293213,1.62727224826813,7.70511293411255,7.93791484832764,2.29183745384216,1.62129259109497,6.55531740188599,1.37304413318634,1.0,3.33365607261658,2.01282811164856,0.528229415416718
+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%29,0.0,29.1966075897217,0.0,-0.372045367956161,0.0,4.65844440460205,2.17434787750244,3.0,-0.0619625598192215,0.0,0.0,1.0,0.0,1.0,39.8300857543945,814.099975585938,32.6699981689453,0.141421362757683,5.78000020980835,0.199156388640404,2.74122548103333,1.85312235355377,0.288675129413605,0.0577350258827209,1.05552649497986,0.0,2.0,0.597033798694611,0.0577350258827209,0.532035827636719
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,8.0,0.0823979601264,0.0,0.0721687823534012,3.96540641784668,0.0,0.0,0.0,0.0320750139653683,0.0,0.0,0.0185185186564922,0.0,3.0,200.0,0.0,0.096225045621395,3.11111116409302,0.179152488708496,1.79999995231628,2.60760712623596,0.20412415266037,0.174792468547821,1.6148077249527,0.119434997439384,0.0,1.03527474403381,0.589121699333191,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,5.90892601013184,0.0,-0.00135040213353932,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,24.0300006866455,34.1399993896484,0.0745356008410454,1.33333337306976,0.0,,0.8123619556427,0.577350258827209,0.0,0.439683973789215,0.0,2.0,0.0,0.0,0.087612047791481
+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%29,0.113077633082867,26.3055934906006,0.527350664138794,-0.326386094093323,0.474854648113251,6.43187379837036,0.338061690330505,0.0,0.015651723369956,0.107108667492867,0.0,0.0,0.114507332444191,0.0,27.6612510681152,244.080001831055,132.679992675781,0.335922211408615,5.55765581130981,0.638012588024139,3.02972650527954,4.95305967330933,1.03745746612549,0.831232190132141,3.49143624305725,0.710414528846741,2.0,2.43306875228882,1.69454097747803,0.50411731004715
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,4.71997594833374,0.0,-0.0077446112409234,0.0,0.0,0.0,1.0,-0.000451017724117264,0.0,0.0,1.0,0.0,0.0,0.0,109.019996643066,38.0499992370605,0.0,3.0,0.0,4.0,1.34933531284332,0.0,0.0,0.557677507400513,0.0,0.0,0.20412415266037,0.0,0.0258971359580755
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,17.4327297210693,0.123998917639256,-0.0117154391482472,0.20412415266037,5.85380077362061,0.0,0.0,-0.00374627718701959,0.0240562614053488,0.0,0.0,0.0550550147891045,0.0,6.64409589767456,184.029998779297,52.0400009155273,0.343221783638,2.72222232818604,0.571411728858948,1.70414197444916,2.88233089447021,0.760079681873322,0.458181768655777,2.18815040588379,0.517970085144043,0.0,1.3642612695694,0.679777145385742,0.0609119385480881
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.0,37.4616661071777,0.255511283874512,-0.488427400588989,0.0,2.80488777160645,0.0,0.0,0.230953961610794,0.0,0.0,0.0,0.0,0.0,20.9097862243652,352.059997558594,27.6900005340576,0.117851130664349,9.09090900421143,0.179558381438255,7.43801641464233,4.9009256362915,0.20412415266037,0.250215739011765,2.51223731040955,0.230193644762039,0.0,1.495081782341,0.941751778125763,0.694509625434875
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.0,12.4944448471069,0.188523501157761,-0.117422834038734,0.142258897423744,6.29469060897827,0.0,1.0,-0.00768641661852598,0.0277777779847383,0.0,1.0,0.0416666679084301,0.0,9.16273975372314,331.029998779297,56.1100006103516,0.305901706218719,4.13265323638916,0.358292639255524,3.26530623435974,3.29497408866882,0.901047587394714,0.347525507211685,2.33963227272034,0.360471665859222,0.0,1.31430613994598,0.773613035678864,0.139927044510841
+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%2C1H3,0.0,18.8544330596924,0.325603753328323,-0.0838342383503914,0.236435204744339,9.66111278533936,0.0,0.0,-0.00147466454654932,0.0561312772333622,0.0,1.0,0.0488124862313271,0.0,18.2150402069092,689.039978027344,59.9700012207031,0.291330099105835,6.80529308319092,0.519709348678589,4.0,5.19697856903076,0.810617208480835,0.570058226585388,3.4618022441864,0.545248508453369,0.0,2.25419449806213,1.37216150760651,0.239372387528419
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,21.1999759674072,0.0,-0.241093024611473,0.0,0.0,0.0,0.0,-0.0687064453959465,0.0,0.0,0.0,0.0,0.0,8.71275329589844,44.0299987792969,9.22999954223633,0.0,4.0,0.0,4.0,2.18091773986816,0.0,0.0,0.858777821063995,0.0,0.0,0.462910056114197,0.262445330619812,0.28129854798317
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,11.8544330596924,0.0854465588927269,-0.109142914414406,0.0589255653321743,4.29827976226807,0.0,1.0,0.0307378731667995,0.0248451996594667,0.0,0.0,0.0124225998297334,0.0,8.49511051177979,199.039993286133,68.0100021362305,0.134364366531372,4.0,0.260300755500793,2.28571438789368,2.75321388244629,0.402368932962418,0.250304788351059,1.70935046672821,0.180872112512589,1.0,1.07360363006592,0.586622178554535,0.230345711112022
+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%2C1-3H3,0.0,29.1344566345215,1.23510336875916,-0.140002518892288,0.22488921880722,29.4478054046631,0.0,0.0,0.134300261735916,0.0919278040528297,0.0,3.0,0.0573041327297688,1.0,44.1624603271484,2725.02001953125,12.4700002670288,0.78515750169754,12.0,1.40484130382538,6.76000022888184,9.9068489074707,1.35956633090973,1.96607422828674,7.11527252197266,2.39179992675781,0.0,4.7902660369873,3.34842014312744,0.246040821075439
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,54.2765197753906,0.0,-0.109680347144604,0.0,0.0,0.0,0.0,0.109680347144604,0.0,0.0,0.0,0.0,0.0,0.0,7.05999994277954,0.0,3.38643431663513,1.75,6.56038331985474,2.22222232818604,3.65168023109436,2.5,2.47959184646606,5.55798292160034,0.0,0.0,2.89285707473755,0.0,0.292480915784836
+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%29,0.079056940972805,25.1166439056396,0.638539612293243,-0.098772220313549,0.323895931243896,9.28654956817627,0.288675129413605,2.0,-0.0191033855080605,0.106834717094898,0.0,0.0,0.114541046321392,0.0,22.6650505065918,601.070007324219,125.0,0.396617084741592,5.55765581130981,0.784009456634521,3.02972650527954,5.25416564941406,1.03745746612549,0.959335803985596,3.84432291984558,0.891325294971466,2.0,2.77505731582642,1.85767018795013,0.174915611743927
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,17.4399528503418,0.531730711460114,-0.0140925543382764,0.350732952356339,15.0080585479736,0.0,0.0,0.0145832905545831,0.0481125228106976,0.0,0.0,0.0796118155121803,0.0,16.9971122741699,721.039978027344,104.080001831055,0.5,5.10416650772095,0.936467051506042,2.83111119270325,4.88076829910278,1.27614235877991,0.945904433727264,3.6873927116394,1.09223628044128,0.0,2.50690865516663,1.50863575935364,0.0679397881031036
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,62.6835975646973,0.0,-0.09635528922081,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,1.4578629732132,1.33333337306976,0.0,,2.4432008266449,0.577350258827209,0.0,3.31373596191406,0.0,0.0,0.0,0.0,0.129209727048874
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,13.6833953857422,0.127702206373215,-0.0755610838532448,0.107038088142872,4.29827976226807,0.0,0.0,-0.027259599417448,0.0277777779847383,0.0,1.0,0.0237628296017647,0.0,14.5417680740356,214.039993286133,43.3699989318848,0.160743087530136,4.13265323638916,0.347062289714813,2.21453285217285,3.02847790718079,0.636082768440247,0.409329682588577,1.92895865440369,0.345112711191177,2.0,1.28186655044556,0.780607521533966,0.21725906431675
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,10.1344566345215,0.0970777943730354,-0.089079923927784,0.142258897423744,4.29827976226807,0.0,0.0,0.0456021428108215,0.0277777779847383,0.0,1.0,0.027377737686038,0.0,5.66446256637573,252.020004272461,35.25,0.142258897423744,3.23966932296753,0.291233360767365,1.70414197444916,2.72839784622192,0.402368932962418,0.317625373601913,1.74195027351379,0.233439296483994,0.0,1.13892531394958,0.666426181793213,0.170042678713799
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.0,13.2689142227173,0.184192270040512,-0.110353417694569,0.107038088142872,7.06555128097534,0.0,1.0,0.00728851510211825,0.0277777779847383,0.0,0.0,0.0277777779847383,0.0,9.82692337036133,251.039993286133,75.3499984741211,0.212310209870338,4.13265323638916,0.364555716514587,2.5,3.0377733707428,0.70412415266037,0.320082038640976,2.02684044837952,0.260942578315735,1.0,1.29851746559143,0.709029912948608,0.209689497947693
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,35.8510131835938,0.0,-0.140445277094841,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.03999996185303,0.0,2.91572594642639,1.0,0.0,,2.26778674125671,2.0,0.0,3.85714292526245,0.0,0.0,0.0,0.0,0.175556600093842
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,7.54893827438354,0.0,-0.181732878088951,0.0,0.0,0.0,0.0,0.181732878088951,0.0416666679084301,0.0,0.0,0.0,0.0,0.0,166.020004272461,18.4599990844727,0.0,2.22222232818604,0.0,1.33333337306976,2.15470051765442,0.0,0.0,1.22474491596222,0.0,0.0,0.744016945362091,0.439826399087906,0.363465756177902
+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%2C1H3,0.0,26.8723449707031,1.02842080593109,-0.221480742096901,0.182469829916954,19.1938896179199,0.0,0.0,-0.0251564923673868,0.020833333954215,0.0,1.0,0.0410786978900433,0.0,43.0879402160645,1610.05004882812,,0.593818306922913,9.474609375,0.95694124698639,6.09418296813965,7.9229507446289,1.60959541797638,1.20248794555664,5.86755847930908,1.29132580757141,2.0,3.8482723236084,2.60223650932312,0.50238025188446
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,32.1454849243164,0.65843939781189,-0.0188184101134539,0.350732952356339,15.0080585479736,0.0,0.0,0.0187403708696365,0.0481125228106976,0.0,0.0,0.106388509273529,0.0,24.1393203735352,489.040008544922,52.0400009155273,0.660660147666931,5.10416650772095,1.29506874084473,2.83111119270325,5.43731164932251,1.27614235877991,1.27869057655334,4.28698444366455,1.53364551067352,0.0,2.98888921737671,1.7744802236557,0.0893483683466911
+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%29,0.0430331490933895,16.4399528503418,1.60819208621979,-0.166849657893181,0.713029801845551,9.28120708465576,1.0,2.0,-0.0502743944525719,0.20159113407135,0.0,1.0,0.365496009588242,1.0,19.3570995330811,1159.0400390625,53.7000007629395,0.696422219276428,3.78559994697571,1.55711317062378,1.6457142829895,6.112717628479,1.09929239749908,2.4375958442688,5.18173933029175,3.32194495201111,0.0,4.12279510498047,3.3086109161377,0.229020684957504
+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,0.0,20.8178520202637,0.396211087703705,-0.420172512531281,0.0589255653321743,9.42196369171143,0.0,0.0,-0.103510238230228,0.0320750139653683,0.0,0.0,0.0185185186564922,0.0,21.0993919372559,689.059997558594,106.620002746582,0.331849694252014,8.16326522827148,0.596261382102966,6.47933864593506,4.94866752624512,1.14982986450195,0.661472856998444,3.33992052078247,0.678584933280945,0.0,2.11344957351685,1.32482039928436,0.51091593503952
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,98.2289352416992,0.0,-0.084744393825531,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.0,2.5250928401947,1.33333337306976,0.0,,2.92244052886963,0.577350258827209,0.0,4.79835081100464,0.0,0.0,0.0,0.0,0.113729648292065
+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,0.0,18.8723449707031,0.284876465797424,-0.204763993620872,0.198741674423218,7.43653535842896,0.0,0.0,0.0289557874202728,0.020833333954215,0.0,1.0,0.0383675172924995,0.0,20.0953884124756,519.049987792969,86.9899978637695,0.310001134872437,5.91499996185303,0.530334234237671,3.5,4.47955131530762,1.06622350215912,0.55855268239975,2.99902367591858,0.594223082065582,1.0,1.74266445636749,1.00013327598572,0.463748753070831
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,8.26891422271729,0.0,-0.140805423259735,0.0,0.0,0.0,0.0,0.114162385463715,0.0,0.0,0.0,0.0,0.0,2.66418385505676,51.0400009155273,65.1800003051758,0.0,5.0,0.0,5.33333349227905,1.23279559612274,0.0,0.0,0.461880207061768,0.0,0.0,0.169946223497391,0.0596284791827202,0.233150854706764
+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%2C1-4H3,0.0,21.079963684082,0.748991012573242,-0.121314816176891,0.19245009124279,15.6241292953491,0.0,0.0,0.0107605876401067,0.0555555559694767,0.0,4.0,0.0526229776442051,2.0,24.9971122741699,1384.03002929688,30.3299999237061,0.8254514336586,7.31985712051392,1.4901270866394,4.25,6.62880229949951,1.52578341960907,1.38528668880463,5.25760221481323,1.30079197883606,0.0,3.34475517272949,2.01914501190186,0.196440890431404
+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%29,0.0,14.9089260101318,0.235598087310791,-0.143512085080147,0.117851130664349,6.74402570724487,0.0,0.0,-0.00526176439598203,0.0277777779847383,0.0,2.0,0.0237628296017647,0.0,13.1624612808228,520.030029296875,41.8199996948242,0.242576986551285,5.671875,0.300014048814774,4.15224933624268,4.19209384918213,0.81649661064148,0.388213247060776,2.58593082427979,0.347315818071365,0.0,1.43862783908844,0.970399975776672,0.27417328953743
+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%29,0.0416666679084301,16.079963684082,1.16914987564087,-0.0549320131540298,0.691662490367889,10.8581981658936,0.0,2.0,-0.0541762560606003,0.163430035114288,0.0,1.0,0.286269396543503,0.0,21.7170867919922,814.030029296875,,0.624633312225342,3.78559994697571,1.37471485137939,1.6457142829895,5.44919443130493,1.10490465164185,2.31747794151306,4.47955465316772,2.80166482925415,0.0,3.45891118049622,2.86462330818176,0.134582966566086
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0,8.49444484710693,0.0,-0.126738503575325,0.0,0.0,0.0,0.0,-0.013542870990932,0.0,0.0,1.0,0.0,1.0,3.49827718734741,214.029998779297,46.3300018310547,0.105409257113934,4.16666650772095,0.117568746209145,3.83999991416931,2.27543449401855,0.288675129413605,0.104964628815651,1.34323561191559,0.0304290316998959,1.0,0.61719936132431,0.310903519392014,0.191603675484657
+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%29,0.0634834766387939,20.5378284454346,0.282019346952438,-0.223581165075302,0.385379761457443,6.47436809539795,0.28571429848671,2.0,0.0737346485257149,0.0665981099009514,0.0,0.0,0.0508730337023735,0.0,16.6572933197021,385.079986572266,116.099998474121,0.292378187179565,5.55765581130981,0.427911877632141,3.49519896507263,4.34862756729126,1.1969233751297,0.467215806245804,2.96327424049377,0.335009455680847,2.0,1.82003450393677,1.13094091415405,0.384612798690796
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,16.0727424621582,0.095069095492363,-0.0123502882197499,0.16666667163372,5.65685415267944,0.0,0.0,-0.0010634494246915,0.0277777779847383,0.0,0.0,0.0475345477461815,,4.11792278289795,140.020004272461,26.0200004577637,0.285207271575928,2.51999998092651,0.329329013824463,1.79999995231628,2.67698907852173,0.577350258827209,0.259733587503433,1.98798704147339,0.316126346588135,,1.12198138237,0.588768482208252,0.0410009883344173
+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%29,0.039283711463213,39.4328269958496,0.848384916782379,-0.251453310251236,0.226860836148262,11.0896501541138,0.0,1.0,-0.0321527756750584,0.0486111119389534,0.0,0.0,0.0764097943902016,0.0,50.9665107727051,669.090026855469,131.009994506836,0.922211050987244,7.05078125,1.59498012065887,4.48753452301025,6.89382648468018,2.55978560447693,2.07565832138062,5.37824773788452,2.1419529914856,3.0,3.54459095001221,2.42661547660828,0.647244513034821
+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%29,0.0,22.6289024353027,0.456870913505554,-0.109046876430511,0.302046418190002,12.8350505828857,0.0,1.0,0.0260024257004261,0.0518340393900871,0.0,2.0,0.0709469616413116,0.0,23.8792247772217,916.049987792969,74.0500030517578,0.548010885715485,7.85204076766968,0.708948850631714,5.37890625,6.13155937194824,1.50754058361053,0.785671353340149,4.40067672729492,0.817220211029053,1.0,2.57810139656067,1.63689124584198,0.322217762470245
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.0,12.4944448471069,0.132371261715889,-0.0412385948002338,0.0721687823534012,3.58146524429321,0.0,1.0,0.0172431971877813,0.0320750139653683,0.0,1.0,0.0160375069826841,0.0,7.83064794540405,331.029998779297,44.6199989318848,0.183333337306976,4.79289960861206,0.183492839336395,3.78698229789734,3.33150410652161,0.61237245798111,0.170000374317169,2.13684582710266,0.166346549987793,0.0,1.12059366703033,0.658139884471893,0.113381020724773
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,21.4255065917969,0.0,-0.0503204874694347,0.0,0.0,0.0,0.0,0.0264205373823643,0.0,0.0,0.0,0.0,0.0,5.90347480773926,91.0199966430664,0.0,0.0,5.0,0.0,5.33333349227905,2.7533974647522,0.0,0.0,1.39722466468811,0.0,0.0,0.701189160346985,0.377964466810226,0.0981695801019669
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,10.9089260101318,0.0692608058452606,0.000768145197071135,0.0589255653321743,3.04182171821594,0.0,,-0.0120759401470423,0.0320750139653683,0.0,0.0,0.0143443830311298,,6.49455308914185,124.029998779297,34.1399993896484,0.111803397536278,3.23966932296753,0.189957499504089,2.0,2.49943876266479,0.5,0.16965363919735,1.59265899658203,0.12663833796978,,0.967012107372284,0.549710214138031,0.0571355521678925
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,33.9127311706543,0.306730449199677,-0.0175785459578037,0.222222223877907,5.11154460906982,0.0,,-0.0263081453740597,0.020833333954215,0.0,0.0,0.0801852867007256,,36.3255653381348,79.0400009155273,20.2299995422363,0.572210788726807,2.93877553939819,0.854016959667206,1.75,3.57914757728577,0.952529728412628,1.26715743541718,2.9688777923584,1.17672204971313,,1.77611458301544,1.35156226158142,0.150273352861404
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,36.8510131835938,0.0,-0.0448405742645264,0.0,0.0,0.0,0.0,0.0448405742645264,0.0,0.0,0.0,0.0,0.0,0.0,5.03999996185303,0.0,0.642857134342194,2.22222232818604,1.4578629732132,3.0,2.51778674125671,0.666666686534882,0.0,2.41960763931274,0.0,0.0,1.28571426868439,0.0,0.134521722793579
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,5.77446889877319,0.0,-0.0160443913191557,0.0,0.0,0.0,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.0,176.009994506836,20.2299995422363,1.17082035541534,1.0,0.0,,1.72360682487488,2.0,0.0,2.17082047462463,0.0,0.0,0.0,0.0,0.0706992447376251
+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%29,0.231455028057098,35.7489128112793,0.654129087924957,-0.172083809971809,0.611966192722321,8.66465663909912,0.0,0.0,0.15294186770916,0.363080412149429,1.41421353816986,2.0,0.332137167453766,0.0,28.8032245635986,783.049987792969,46.5299987792969,2.25885272026062,4.83555555343628,2.33361291885376,3.32179927825928,6.3803915977478,2.87827062606812,2.13516902923584,6.54668951034546,2.20566248893738,1.0,3.6277871131897,1.9515814781189,0.428459763526917
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0416666679084301,6.54893827438354,0.0,-0.147235631942749,0.0,1.41421353816986,0.0,0.0,-0.0431030578911304,0.0,0.0,0.0,0.0,0.0,0.0,61.0200004577637,26.2999992370605,0.0589255653321743,1.0,0.0833333358168602,0.444444447755814,1.55047678947449,0.288675129413605,0.0,0.970470190048218,0.0,1.0,0.569235920906067,0.0833333358168602,0.279180258512497
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0441941730678082,7.43995237350464,0.0,-0.117957346141338,0.0,0.5,0.0,3.0,-0.0119623141363263,0.0220970865339041,0.0,0.0,0.0,0.0,0.0,114.040000915527,59.939998626709,0.0625,1.63265311717987,0.0754441767930984,0.979591846466064,1.70710682868958,0.288675129413605,0.0662912577390671,1.03033006191254,0.0,0.0,0.566941738128662,0.309359222650528,0.143685355782509
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.0,37.6877174377441,0.536179959774017,-0.176664143800735,0.0,2.78708958625793,0.0,0.0,-0.0442922785878181,0.0,0.0,4.0,0.0,1.0,36.3380279541016,751.049987792969,45.6100006103516,0.934191823005676,7.30246925354004,1.73027491569519,5.5844874382019,6.59575653076172,1.30215513706207,2.7196581363678,5.33560943603516,2.08707451820374,1.0,3.46485090255737,2.50234699249268,0.270436882972717
+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%29,0.0,37.469409942627,1.23654365539551,-0.270260214805603,0.348461717367172,10.0409135818481,0.0,2.0,-0.148052766919136,0.0535190440714359,0.0,2.0,0.141539007425308,0.0,42.5695838928223,1180.06994628906,99.0199966430664,0.885725677013397,8.0222225189209,1.56612730026245,5.28979587554932,8.07812786102295,1.69999074935913,2.05324554443359,6.46521902084351,2.3294997215271,1.0,4.48858690261841,3.10524916648865,0.461895674467087
+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%2C1-3H3,0.0,21.4944458007812,0.753823935985565,-0.188120171427727,0.102062076330185,8.09352588653564,0.16666667163372,0.0,0.245501697063446,0.0569202154874802,1.02598559856415,3.0,0.0284601077437401,1.0,30.6572933197021,1469.03002929688,,0.84426599740982,7.85204076766968,1.46302545070648,4.4963264465332,6.88461875915527,1.3896895647049,1.75660884380341,5.26598930358887,1.83521401882172,0.0,3.40756368637085,2.13865041732788,0.346744775772095
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,16.0727424621582,0.104142971336842,-0.0649667978286743,0.0721687823534012,3.49413561820984,0.0,0.0,-0.046887319535017,0.0248451996594667,0.0,0.0,0.0175682101398706,0.0,7.39401006698608,140.020004272461,,0.117851130664349,3.11111116409302,0.254376620054245,1.79999995231628,2.91575193405151,0.20412415266037,0.237054884433746,1.76216542720795,0.149319648742676,0.0,1.18570220470428,0.635264992713928,0.128436282277107
+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%29,0.079056940972805,23.89111328125,0.329299509525299,-0.209602192044258,0.232307806611061,2.22550916671753,0.721124768257141,2.0,-0.178969472646713,0.0748838111758232,0.0,1.0,0.0663094148039818,0.0,22.2126979827881,347.079986572266,131.570007324219,0.382312327623367,5.77777767181396,0.62237012386322,3.96000003814697,4.55452919006348,0.992799282073975,0.679357886314392,3.1928083896637,0.499705821275711,2.0,2.06448912620544,1.3185099363327,0.306486457586288
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.0,26.1454830169678,0.243420630693436,-0.0105817737057805,0.222222223877907,5.11154460906982,0.0,0.0,-0.0334263518452644,0.020833333954215,0.0,0.0,0.0713018178939819,0.0,23.8331432342529,166.039993286133,52.0400009155273,0.495720654726028,2.93877553939819,0.859530866146088,1.75,3.36594414710999,0.952529728412628,1.07965326309204,2.71262574195862,1.00505304336548,0.0,1.726802110672,1.10784435272217,0.0922358259558678
+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%2C17H2,0.0,20.9089260101318,0.393091142177582,-0.192517504096031,0.203614637255669,12.5101585388184,0.0,0.0,-0.101462237536907,0.0598527938127518,0.0,0.0,0.0484449155628681,0.0,22.2656688690186,883.030029296875,52.3199996948242,0.293393820524216,8.32320022583008,0.562836349010468,5.11999988555908,6.0038890838623,0.811611413955688,0.646886765956879,3.99876475334167,0.592703223228455,1.0,2.60123014450073,1.63279724121094,0.295175641775131
+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%2C4-5H2,0.0625,16.9089260101318,0.999377191066742,-0.00506223505362868,0.563661098480225,15.7143325805664,0.0,0.0,-0.00350326765328646,0.148308381438255,0.0,0.0,0.219811335206032,0.0,23.4911079406738,574.030029296875,34.1399993896484,0.440610438585281,3.78559994697571,1.08164691925049,1.55555558204651,4.95056247711182,1.04994332790375,1.71307837963104,3.84061884880066,2.01303863525391,2.0,3.05057907104492,2.39064002037048,0.0636431500315666
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.079056940972805,43.8515243530273,2.40738558769226,-0.558658480644226,0.300349175930023,0.81649661064148,1.0,1.0,-0.377963572740555,0.120451420545578,0.0,3.0,0.159559890627861,1.0,33.4333229064941,601.099975585938,,2.52608823776245,6.07438039779663,4.84628915786743,3.76923084259033,9.28397274017334,1.53326976299286,4.73431158065796,10.0856027603149,2.88943338394165,1.0,8.24663734436035,4.28214693069458,0.716129004955292
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,21.847728729248,0.807720065116882,-0.0137823885306716,0.284517794847488,12.3619976043701,0.0,0.0,-0.00263429433107376,0.0555555559694767,0.0,0.0,0.100116394460201,0.0,15.6719408035278,574.030029296875,77.3399963378906,0.600698351860046,5.36507940292358,0.897750914096832,3.5,5.44482946395874,0.98559856414795,1.01845073699951,4.38706636428833,1.23275125026703,0.0,3.01163721084595,2.02431726455688,0.0403576269745827
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,25.7482891082764,0.607617795467377,-0.579319775104523,0.0,0.0,0.0,0.0,-0.310027956962585,0.0,0.0,3.0,0.0,0.0,26.721622467041,1577.05004882812,54.5699996948242,0.182665541768074,11.1111106872559,0.290619105100632,9.67901229858398,7.08333921432495,0.926776707172394,0.3820461332798,4.42542695999146,0.367020457983017,1.0,2.61653876304626,1.3947879076004,0.550389409065247
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,12.5489377975464,0.366250514984131,-0.141916289925575,0.282117545604706,8.44211196899414,0.0,0.0,-0.0294161457568407,0.0532932952046394,0.0,0.0,0.0708615332841873,0.0,8.99627590179443,290.019989013672,26.2999992370605,0.219913199543953,3.1640625,0.441986858844757,1.60000002384186,3.64682960510254,0.622008442878723,0.569400668144226,2.58179330825806,0.627074122428894,1.0,1.79486393928528,1.22033607959747,0.244870468974113
+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%29,0.0,16.0978755950928,0.213545233011246,-0.13157656788826,0.184195280075073,9.3907413482666,0.0,0.0,0.0268169119954109,0.0240562614053488,0.0,0.0,0.0354054644703865,0.0,11.6604595184326,285.040008544922,77.7600021362305,0.27802911400795,5.02422142028809,0.391465961933136,3.70370364189148,3.52366209030151,1.08377695083618,0.371276557445526,2.41972279548645,0.387579053640366,1.0,1.4178307056427,0.811644434928894,0.318831235170364
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0559016987681389,12.847728729248,0.0,-0.111370421946049,0.0,1.0,0.0,1.0,-0.00447946460917592,0.0750000029802322,0.0,0.0,0.0,0.0,0.0,114.029998779297,63.189998626709,0.150000005960464,1.63265311717987,0.212132036685944,0.979591846466064,2.31420826911926,0.288675129413605,0.224999994039536,1.55571103096008,0.0,0.0,0.956023514270782,0.597213566303253,0.155081227421761
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,10.2689142227173,0.0372678004205227,-0.232659354805946,0.16666667163372,2.14913988113403,0.0,0.0,-0.158524662256241,0.0166666675359011,0.0,0.0,0.01490711979568,0.0,4.66002702713013,88.0400009155273,66.2399978637695,0.102456383407116,2.51999998092651,0.110381416976452,1.79999995231628,1.99824130535126,0.577350258827209,0.108120687305927,1.21483957767487,0.0786290466785431,0.0,0.628162145614624,0.33919283747673,0.276294201612473
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,10.3599882125854,0.262891709804535,-0.00826219841837883,0.222222223877907,5.11154460906982,0.0,0.0,-0.00885003712028265,0.020833333954215,0.0,3.0,0.0745281279087067,0.0,7.16618537902832,439.010009765625,26.0200004577637,0.527510583400726,2.93877553939819,0.849679350852966,1.75,3.44337558746338,0.952529728412628,1.12373566627502,2.8123927116394,1.08678770065308,0.0,1.73803389072418,1.19118571281433,0.0178787317126989
+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%2C1-2H3,0.0,20.9089260101318,0.594694674015045,-0.174412310123444,0.286596477031708,15.9827899932861,0.0,0.0,-0.00545046851038933,0.0518340393900871,0.0,2.0,0.0656057596206665,0.0,21.4945526123047,1027.03002929688,44.4799995422363,0.402750372886658,7.69526624679565,0.752023577690125,4.5,5.98350477218628,1.03025674819946,0.850901424884796,4.10788059234619,0.858596801757812,0.0,2.82867765426636,1.76278209686279,0.316135227680206
+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%2C1H3,0.0,19.9089260101318,0.93836784362793,-0.0760945007205009,0.445511013269424,15.9953508377075,0.0,0.0,-0.0419346615672112,0.0642361119389534,0.0,1.0,0.129106134176254,0.0,34.3729400634766,655.030029296875,60.1599998474121,0.597574770450592,4.83555555343628,1.38155233860016,1.98347103595734,5.68495750427246,1.33241188526154,1.8607474565506,4.42252826690674,2.42774963378906,2.0,3.35151839256287,2.3164176940918,0.26698899269104
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.0,31.687198638916,0.0,-0.128912687301636,0.0,0.0,0.0,0.0,0.127018436789513,0.0,0.0,0.0,0.0,0.0,0.0,7.05000019073486,37.2999992370605,1.73886072635651,1.85185182094574,0.9801744222641,2.66666674613953,2.37857103347778,1.65470051765442,0.311786562204361,3.084144115448,0.0,1.0,0.727501928806305,0.0,0.377061873674393
+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%2C21-22H2,0.0,23.079963684082,0.912832200527191,-0.0209264773875475,0.394337564706802,27.5189113616943,0.0,0.0,-0.000790099904406816,0.0833333358168602,0.0,0.0,0.087630569934845,0.0,30.498556137085,1219.03002929688,75.8899993896484,0.58828341960907,7.71349859237671,1.07362878322601,4.30839014053345,7.04145193099976,1.47713649272919,1.43117260932922,5.19636726379395,1.76343166828156,0.0,3.57229280471802,2.43646693229675,0.0644989758729935
+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%2C2H3,0.0721687823534012,23.5489387512207,3.62437033653259,-0.0558813326060772,1.06862235069275,21.3989067077637,0.0,0.0,0.00350976292975247,0.367199093103409,2.14913988113403,1.0,0.756417214870453,0.0,37.328369140625,2139.02001953125,37.2999992370605,1.63061356544495,5.25,4.51252222061157,2.11111116409302,8.91004180908203,2.3372950553894,7.44281673431396,8.25918865203857,9.95773696899414,1.0,7.59232664108276,6.30407047271729,0.214740142226219
+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%29,0.0,72.9166793823242,2.29762935638428,-0.212200790643692,0.787201344966888,39.8838005065918,0.0,1.0,-0.193650022149086,0.147771224379539,0.0,0.0,0.211281001567841,0.0,117.219635009766,4404.18017578125,294.459991455078,1.86473214626312,18.0697269439697,3.23224592208862,10.5024003982544,16.5666046142578,5.53934621810913,4.06293201446533,12.7015790939331,4.86144018173218,5.0,8.55436515808105,5.8026647567749,0.799734055995941
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,5.71997594833374,0.0,-0.00787768792361021,0.0,0.0,0.0,1.0,-0.000597664329688996,0.0,0.0,1.0,0.0,0.0,1.16618525981903,176.020004272461,38.0499992370605,0.0,4.0,0.0,4.0,1.84933531284332,0.0,0.0,0.95412415266037,0.0,0.0,0.394337564706802,0.144337564706802,0.0258238483220339
+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%29,0.0,39.4400520324707,0.970848202705383,-0.274603754281998,0.32819864153862,16.0254917144775,0.0,2.0,-0.258172333240509,0.0766792371869087,0.0,0.0,0.0830052196979523,0.0,50.1462745666504,1180.09997558594,,0.865191280841827,10.3469390869141,1.46677803993225,6.49750089645386,8.73405265808105,2.51230525970459,1.64263105392456,6.49956655502319,1.66931140422821,4.0,4.34638118743896,2.77875185012817,0.638088941574097
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0294627826660872,15.3234071731567,0.392604529857635,-0.269063860177994,0.301472395658493,9.72190475463867,0.0,0.0,0.0217187218368053,0.0580769516527653,0.0,0.0,0.061677772551775,0.0,13.6604595184326,420.029998779297,38.689998626709,0.288611769676208,4.02216053009033,0.603998422622681,1.91999995708466,4.01208829879761,0.735702276229858,0.697288453578949,2.79323816299438,0.635595858097076,0.0,1.96140730381012,1.23318195343018,0.38530245423317
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.0510310381650925,9.77446937561035,0.268060028553009,-0.0684775412082672,0.294627815485001,6.6689920425415,0.0,0.0,0.00477154599502683,0.0867033451795578,0.0,0.0,0.0820131227374077,0.0,4.33209180831909,252.009994506836,18.4599990844727,0.160987630486488,2.31952667236328,0.383061289787292,0.996539771556854,3.17370295524597,0.333333343267441,0.517322719097137,2.20618438720703,0.391456961631775,0.0,1.6015739440918,1.12212014198303,0.145050957798958
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,12.7127532958984,0.0,-0.0164020527154207,0.0,1.0,0.0,0.0,-0.00710728205740452,0.0,0.0,2.0,0.0,0.0,0.0,101.01000213623,0.0,0.288675129413605,2.25,0.327326834201813,4.0,1.94332885742188,0.40824830532074,0.0,1.40467715263367,0.0,0.0,0.654653668403625,0.0,0.0280767232179642
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,90.5161819458008,0.0,-0.0165898129343987,0.0,0.0,0.0,0.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.0,0.0,37.0200004577637,0.0,0.0,3.0,0.0,4.0,3.27746033668518,0.0,0.0,1.96396100521088,0.0,0.0,1.92857146263123,0.0,0.0663592517375946
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,7.71997594833374,0.0721687823534012,-0.00787866022437811,0.0,0.0,0.0,1.0,-0.000586994865443558,0.0,0.0,1.0,0.0,0.0,3.33237051963806,358.019989013672,38.0499992370605,0.0,6.0,0.0,6.0,2.84933519363403,0.0,0.0,1.6612309217453,0.0,0.0,0.924667656421661,0.477062076330185,0.0258236769586802
+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%2Fh1-5H3,0.0,26.7267780303955,0.61147803068161,0.00171384727582335,0.156742617487907,0.0,0.0,0.0,0.0405692979693413,0.015625,2.87174582481384,5.0,0.0600256361067295,0.0,58.5458374023438,876.090026855469,102.419998168945,1.84200847148895,6.62993574142456,2.22545623779297,3.67346930503845,6.01626539230347,3.18048405647278,3.36472344398499,5.69214963912964,4.67701101303101,6.0,3.19214963912964,2.43341207504272,0.168144136667252
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,6.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0370370373129845,0.0,0.0,0.0,,0.0,114.0,0.0,0.0,2.22222232818604,0.0,1.33333337306976,2.0,0.0,0.0,1.15470051765442,0.0,,0.666666686534882,0.38490018248558,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,58.2765197753906,0.998824298381805,3.46944695195361e-18,0.222222223877907,0.0,0.0,0.0,-0.0746820494532585,0.0370370373129845,0.0,0.0,0.251976311206818,0.0,69.986946105957,192.059997558594,0.0,1.30930733680725,3.3950617313385,4.48108768463135,1.5625,5.92792224884033,1.15470051765442,6.42127370834351,5.69027423858643,9.34938430786133,0.0,5.8567099571228,3.38137316703796,0.298728197813034
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,9.7199764251709,0.117556966841221,-0.00993948988616467,0.20412415266037,5.85380077362061,0.0,0.0,-0.0151079334318638,0.0240562614053488,0.0,1.0,0.0518340393900871,0.0,4.69235849380493,289.019989013672,52.0400009155273,0.323895931243896,2.72222232818604,0.526780605316162,1.70414197444916,2.81538414955139,0.760079681873322,0.428561210632324,2.11602544784546,0.475100815296173,0.0,1.30329406261444,0.658956468105316,0.0318416431546211
+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%2C1-2H3,0.0294627826660872,30.4511604309082,1.4615181684494,-0.231090471148491,0.310301214456558,11.2608127593994,0.0,0.0,-0.000599027262069285,0.0580769516527653,0.0,2.0,0.0647992268204689,0.0,29.6698150634766,2139.0400390625,54.7400016784668,0.734216749668121,9.98810958862305,1.37870669364929,6.20408153533936,9.23765277862549,1.00886201858521,1.54764199256897,7.16461944580078,1.69841468334198,1.0,5.09444665908813,3.43199157714844,0.386446088552475
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0,13.3599882125854,0.359116762876511,-0.00508630322292447,0.190371423959732,11.3998241424561,0.0,0.0,-0.000261752778897062,0.0598527938127518,0.0,0.0,0.0459639020264149,0.0,13.498556137085,469.010009765625,26.0200004577637,0.238835453987122,4.48148155212402,0.53222930431366,2.26843094825745,4.27670907974243,0.538451671600342,0.707068979740143,2.95327591896057,0.750154256820679,0.0,2.04558372497559,1.3776113986969,0.0153520172461867
+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%29,0.0608580633997917,60.6467323303223,1.82232105731964,-0.47065606713295,0.494111806154251,25.1398105621338,0.907166600227356,0.0,0.440170526504517,0.230946183204651,0.0,1.0,0.307199597358704,1.0,97.2655029296875,3635.13989257812,191.130004882812,1.40929567813873,15.2908163070679,3.1832914352417,8.28341865539551,12.8881978988647,2.69691157341003,3.98633313179016,9.91901016235352,4.72932100296021,1.0,7.32613372802734,4.81914091110229,1.16181898117065
+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%29,0.159020692110062,23.5311241149902,0.581731975078583,-0.179683208465576,0.435857951641083,5.69378614425659,0.200000002980232,1.0,0.132507562637329,0.159856364130974,0.0,0.0,0.137766435742378,0.0,20.5513858795166,302.070007324219,,0.413168996572495,4.24489784240723,0.765248000621796,2.34319519996643,4.8716835975647,1.12200844287872,1.03887152671814,3.80042028427124,0.891359627246857,2.0,2.74217414855957,1.9956511259079,0.354995012283325
+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%2C1-5H3,0.0721687823534012,37.6468124389648,4.70547866821289,-0.124755285680294,1.14778995513916,22.0230903625488,0.0,0.0,0.0957601815462112,0.341478914022446,4.80323028564453,5.0,0.815297961235046,0.0,70.977653503418,5344.06005859375,118.220001220703,3.49788618087769,8.54222202301025,7.30545854568481,4.08163261413574,12.8877143859863,5.11469078063965,11.6532392501831,12.926718711853,16.2653503417969,1.0,10.4827661514282,8.28645133972168,0.507839798927307
+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%2C1-3H3,0.0,31.0361614227295,0.685382962226868,-0.245654344558716,0.23848395049572,14.4015293121338,0.0,0.0,0.163060948252678,0.0555555559694767,2.0800838470459,3.0,0.0706150457262993,0.0,28.2801055908203,1101.0400390625,35.5299987792969,1.12360525131226,7.51300716400146,1.43263149261475,4.73338222503662,6.93442583084106,2.08073353767395,1.59116077423096,5.57166004180908,1.47534155845642,1.0,3.33383083343506,2.06583952903748,0.454747587442398
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,69.0,0.0,0.0,3.0,0.0,4.0,1.14982986450195,0.0,0.0,0.471404522657394,0.0,0.0,0.16666667163372,0.0,0.0
+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%2C1H3,0.0,23.4578647613525,0.994504392147064,-0.0666496306657791,0.422030478715897,15.9953508377075,0.0,0.0,-0.0187786258757114,0.0642361119389534,0.0,1.0,0.12639494240284,0.0,45.0296783447266,581.049987792969,68.2799987792969,0.618575513362885,5.65289258956909,1.39562058448792,2.390625,5.98503732681274,1.58440625667572,2.01969695091248,4.61456966400146,2.57593584060669,4.0,3.45024061203003,2.50855207443237,0.309093177318573
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,10.0,0.303561210632324,0.0,0.235702261328697,8.59655952453613,0.0,0.0,0.0,0.0555555559694767,0.0,0.0,0.0641500279307365,0.0,6.0,271.0,0.0,0.16666667163372,2.93877553939819,0.38490018248558,1.38271605968475,3.40470051765442,0.333333343267441,0.5,2.34715056419373,0.513200223445892,0.0,1.65868926048279,1.13290584087372,0.0
+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%2C1-4H3,0.589479744434357,30.6468143463135,3.60707902908325,-0.104785472154617,2.99700427055359,11.5696105957031,0.0,0.0,0.0356549620628357,0.980714797973633,4.977219581604,4.0,1.66323065757751,0.0,69.8549652099609,2599.06005859375,118.220001220703,2.61490654945374,5.32544374465942,5.80818510055542,1.97025585174561,9.26879119873047,3.89808940887451,8.88332939147949,9.41183185577393,12.9763450622559,1.0,7.8988299369812,6.18051719665527,0.544784069061279
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.0,10.7199764251709,0.21401558816433,-0.0235660187900066,0.0,0.0,0.0,0.0,0.0014878319343552,0.0,0.0,2.0,0.0,1.0,7.66474103927612,751.02001953125,29.2600002288818,0.129099443554878,7.11111116409302,0.182574182748795,7.0,4.30486822128296,0.288675129413605,0.193649172782898,2.74307560920715,0.220386534929276,0.0,1.5977611541748,0.834212124347687,0.053813599050045
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,6.49444532394409,0.0,-0.13063557446003,0.0,0.0,0.0,0.0,-0.023993007838726,0.0,0.0,1.0,0.0,1.0,0.0,80.0299987792969,46.3300018310547,0.149071201682091,2.25,0.0608580633997917,4.0,1.19931364059448,0.40824830532074,0.0,0.770878255367279,0.0,1.0,0.166267320513725,0.0,0.195165738463402
+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%29,0.0,17.7999401092529,0.420228838920593,-0.0563267841935158,0.256364077329636,7.89757919311523,0.0,1.0,-0.0144907310605049,0.0737416818737984,0.0,0.0,0.0778678804636002,0.0,16.2432613372803,784.049987792969,,0.36455824971199,6.07438039779663,0.627356469631195,3.76923084259033,5.30963277816772,0.89516818523407,0.695948123931885,3.80571627616882,0.71141517162323,0.0,2.52325201034546,1.60636961460114,0.208152368664742
+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%29,0.0,32.5599632263184,0.425801187753677,-0.116025291383266,0.175366476178169,7.49349641799927,0.0,0.0,-0.0209574215114117,0.0240562614053488,2.38110160827637,2.0,0.0665826052427292,0.0,36.5125350952148,489.040008544922,32.5900001525879,1.20851135253906,5.55765581130981,1.11561226844788,4.42361116409302,5.32543992996216,2.18682599067688,1.39513182640076,4.66975975036621,1.32307195663452,0.0,2.29582524299622,1.57055389881134,0.209290400147438
+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%29,0.0,19.8178520202637,0.336849838495255,-0.128971055150032,0.135508760809898,7.18844223022461,0.25,0.0,-0.0667934566736221,0.0240562614053488,0.0,2.0,0.0313375033438206,0.0,25.7321262359619,544.059997558594,75.9599990844727,0.335278689861298,6.66666650772095,0.492379188537598,4.42361116409302,4.6975154876709,1.24845516681671,0.641410350799561,3.0011670589447,0.648192048072815,2.0,1.72996127605438,1.18237721920013,0.342639356851578
+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%29,0.0,36.3344345092773,0.877377927303314,-0.168569728732109,0.107038088142872,10.6466913223267,0.0,0.0,0.125722497701645,0.0277777779847383,0.0,0.0,0.0320644564926624,1.0,30.6373195648193,1102.05004882812,40.5400009155273,0.36873984336853,9.83364868164062,0.743748545646667,6.81656789779663,7.41583490371704,0.945705771446228,1.05117642879486,5.03468084335327,1.15451741218567,1.0,3.20450973510742,2.29928851127625,0.373131155967712
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.0,15.7127532958984,0.134448006749153,-0.0244551729410887,0.0721687823534012,3.96540641784668,0.0,0.0,0.000690620683599263,0.0320750139653683,0.0,0.0,0.0226804614067078,0.0,6.90347480773926,169.009994506836,0.0,0.117851130664349,3.11111116409302,0.269713371992111,1.79999995231628,3.06602072715759,0.20412415266037,0.272154480218887,1.88649046421051,0.179808929562569,0.0,1.3057347536087,0.745271801948547,0.0492447726428509
+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%29,0.0279508493840694,17.4399528503418,0.82646131515503,-0.167562410235405,0.696713507175446,8.6147813796997,0.63245552778244,1.0,-0.054496880620718,0.109435893595219,0.0,2.0,0.176788255572319,1.0,24.855655670166,660.039978027344,52.0099983215332,0.567162871360779,4.03292179107666,1.256875872612,1.67521369457245,5.15892505645752,1.21379792690277,1.87188005447388,4.01978397369385,2.27084279060364,0.0,2.98564219474792,2.21493148803711,0.212462276220322
+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%29,0.0255155190825462,69.7335815429688,3.19531607627869,-0.67102986574173,1.0168741941452,31.4953594207764,1.12468266487122,1.0,-0.17443685233593,0.15311436355114,1.52262949943542,10.0,0.288151621818542,2.0,139.094329833984,11219.16015625,,2.74674010276794,21.3266181945801,5.65123605728149,10.9301128387451,19.7898139953613,5.35378885269165,7.33929777145386,16.1167888641357,9.17217445373535,3.0,11.8547830581665,7.91240072250366,1.57845425605774
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,22.9744453430176,0.0,-0.10978115350008,0.0,0.0,0.0,0.0,0.100744463503361,0.0,0.0,0.0,0.0,0.0,0.0,19.0400009155273,37.2999992370605,0.423858374357224,2.22222232818604,0.437030732631683,3.0,2.0257134437561,0.666666686534882,0.0,1.73519885540009,0.0,1.0,0.560031235218048,0.0,0.332954734563828
+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%2C16-17H2,0.0,33.1454849243164,0.750921726226807,-0.0219810679554939,0.368390560150146,15.8385400772095,0.0,0.0,0.0321035832166672,0.0481125228106976,0.0,0.0,0.116352938115597,0.0,24.1393203735352,628.039978027344,52.0400009155273,0.729695737361908,5.76000022888184,1.29484522342682,3.48444437980652,5.89441823959351,1.35105729103088,1.36088800430298,4.70290756225586,1.53873026371002,0.0,3.19262623786926,2.00318169593811,0.0922558382153511
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,4.71997594833374,0.0,-0.0337235257029533,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,0.0,109.019996643066,29.2600002288818,0.258198887109756,1.33333337306976,0.0,,1.15262603759766,0.577350258827209,0.0,0.963611364364624,0.0,0.0,0.0,0.0,0.0596734099090099
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,10.7199764251709,0.213388353586197,-0.00691558886319399,0.0,0.0,0.0,2.0,0.00616881065070629,0.0,0.0,2.0,0.0,0.0,6.66474103927612,751.02001953125,24.0599994659424,0.0,9.0,0.0,9.14285755157471,4.37132024765015,0.0,0.0,2.56066012382507,0.0,0.0,1.43566012382507,0.70710676908493,0.0592663437128067
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0,13.3599882125854,0.386894524097443,-0.00502963876351714,0.190371423959732,11.7084808349609,0.0,0.0,-0.00018102556350641,0.0598527938127518,0.0,0.0,0.0459639020264149,0.0,11.1661853790283,469.010009765625,26.0200004577637,0.262891709804535,4.48148155212402,0.496011286973953,2.47933888435364,4.2707257270813,0.622008442878723,0.580187559127808,2.98803377151489,0.61141961812973,0.0,2.01780605316162,1.30617260932922,0.0153829231858253
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,28.1382598876953,0.0,-0.0496864542365074,0.0,1.0,0.0,0.0,0.0419334247708321,0.0,0.0,0.0,0.0,0.0,0.0,29.0300006866455,0.0,0.524890661239624,2.25,0.595170080661774,4.0,2.51933932304382,0.40824830532074,0.0,2.13103771209717,0.0,0.0,1.04978132247925,0.0,0.152642473578453
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,10.4944448471069,0.502847373485565,-0.0322696194052696,0.0,0.0,1.0,0.0,-0.0205108150839806,0.0,0.0,0.0,0.0,1.0,4.99655437469482,369.029998779297,32.6699981689453,0.100000001490116,3.92000007629395,0.182246178388596,2.38016533851624,3.51502966880798,0.20412415266037,0.207735031843185,2.44952630996704,0.182246178388596,1.0,1.69792556762695,1.13564145565033,0.058386106044054
+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%29,0.0,24.6833953857422,0.685038149356842,-0.201298296451569,0.164266422390938,12.0373210906982,0.0,0.0,0.0804787576198578,0.0240562614053488,0.0,3.0,0.0375895611941814,0.0,24.4911079406738,1939.0400390625,62.0499992370605,0.645370423793793,11.5226335525513,0.721770942211151,9.03686046600342,7.77417659759521,1.30341649055481,0.714346528053284,5.65660810470581,0.695985853672028,0.0,3.23043608665466,1.99568200111389,0.370870351791382
+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%2C1-4H3,0.0,19.7199764251709,0.846605122089386,-0.112346433103085,0.214076176285744,14.3116302490234,0.0,0.0,0.0122478641569614,0.0555555559694767,0.0,4.0,0.0641289129853249,2.0,20.3323707580566,1422.02001953125,6.48000001907349,0.831987082958221,7.13580226898193,1.37668943405151,4.5,6.58590936660767,1.40824830532074,1.26497995853424,5.29852533340454,1.19495368003845,0.0,3.31372451782227,2.0595850944519,0.166427701711655
+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%29,0.0,97.0624465942383,3.15249872207642,-0.485535621643066,0.937020421028137,37.7282447814941,0.0,2.0,-0.193183839321136,0.125863581895828,0.0,0.0,0.275738030672073,0.0,158.181365966797,4263.259765625,426.420013427734,2.83245873451233,17.8752002716064,4.7367959022522,10.52734375,18.6347312927246,8.81057643890381,5.80765914916992,15.2974863052368,7.16057634353638,10.0,10.2356443405151,7.05727195739746,1.35550630092621
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,20.4255065917969,0.0,-0.0332078598439693,0.0,0.0,0.0,0.0,-0.0365978591144085,0.0,0.0,0.0,0.0,0.0,8.71275329589844,44.0200004577637,0.0,0.0,4.0,0.0,4.0,2.19801902770996,0.0,0.0,1.0765768289566,0.0,0.0,0.534522473812103,0.303045749664307,0.0772592276334763
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,36.8510131835938,0.0,-0.0728515684604645,0.0,0.0,0.0,0.0,0.0526746362447739,0.0,0.0,0.0,0.0,0.0,0.0,19.0400009155273,0.0,2.09263730049133,1.63265311717987,1.54629719257355,5.33333349227905,2.85617733001709,1.56066012382507,0.584445416927338,3.53213882446289,0.0,0.0,1.36370599269867,0.0,0.190266981720924
+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%29,0.0559016987681389,28.4405288696289,0.560745537281036,-0.349193751811981,0.165963649749756,5.5662636756897,1.21644043922424,2.0,0.115501619875431,0.0645284727215767,0.0,0.0,0.0581285208463669,1.0,25.2930908203125,1180.09997558594,107.589996337891,0.504339337348938,9.20918369293213,0.543943524360657,9.58579921722412,6.50804281234741,2.66583180427551,0.640296638011932,4.6284875869751,0.551119387149811,0.0,2.70034766197205,1.7373263835907,0.617892742156982
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,8.35998821258545,0.087630569934845,-0.00572856608778238,0.16666667163372,5.65685415267944,0.0,,-0.000120649856398813,0.0277777779847383,0.0,1.0,0.0438152849674225,,2.16618514060974,233.009994506836,26.0200004577637,0.262891709804535,2.51999998092651,0.303561210632324,1.79999995231628,2.61004233360291,0.577350258827209,0.239411175251007,1.91068363189697,0.286372244358063,,1.07735025882721,0.566452920436859,0.0168173983693123
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,7.90892601013184,0.0,-0.199081853032112,0.0,0.5,0.0,0.0,-0.0193323809653521,0.0,0.0,0.0,0.0,0.0,2.49827718734741,70.0299987792969,53.310001373291,0.0456435456871986,3.20000004768372,0.0263523142784834,5.33333349227905,1.3216814994812,0.40824830532074,0.0186339002102613,0.589670360088348,0.0,0.0,0.194963529706001,0.0789344683289528,0.231235846877098
+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,0.0,36.1089019775391,0.533206284046173,-0.0574504658579826,0.291233360767365,13.0106897354126,0.0,0.0,0.0108154136687517,0.0518340393900871,0.0,0.0,0.0881382301449776,0.0,34.7267036437988,370.059997558594,43.3699989318848,0.591416001319885,6.43787002563477,0.91360330581665,3.99583768844604,5.69029808044434,1.39516818523407,1.06673061847687,4.27145290374756,1.11805987358093,2.0,2.69974112510681,1.76791286468506,0.232480511069298
+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%29,0.0,21.5199165344238,0.997799277305603,-0.218105524778366,0.40759339928627,8.4934778213501,0.0,4.0,-0.00252450932748616,0.0801875367760658,0.0,0.0,0.118465080857277,0.0,31.1541519165039,1102.06994628906,121.839996337891,0.578846037387848,5.78000020980835,1.17085099220276,2.88000011444092,6.18140935897827,1.36557853221893,1.62696886062622,4.7612886428833,1.97110533714294,0.0,3.44855713844299,2.51151442527771,0.331382423639297
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,18.4255065917969,0.0,-0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0200004577637,0.0,0.0,2.0,0.0,0.0,1.60356748104095,0.0,0.0,0.909137308597565,0.0,0.0,0.0,0.0,0.104592353105545
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,6.77446889877319,0.0,-0.0867317318916321,0.0,0.0,0.0,0.0,0.0154554387554526,0.0,3.36358571052551,4.0,0.0,0.0,0.0,259.010009765625,9.22999954223633,1.11237239837646,1.63265311717987,0.61237245798111,5.33333349227905,2.11237239837646,1.56066012382507,0.20412415266037,2.31649661064148,0.0,0.0,0.61237245798111,0.0,0.168171614408493
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,9.54893779754639,0.104443646967411,-0.116315901279449,0.0,0.0,0.0,0.0,0.111926056444645,0.0,0.0,1.0,0.0,0.0,4.66418409347534,385.019989013672,29.4599990844727,0.0,7.0,0.0,7.19999980926514,3.10068488121033,0.0,0.0,1.68953263759613,0.0,0.0,0.877853214740753,0.413011431694031,0.269802421331406
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.0,12.4944448471069,0.171420574188232,-0.122599929571152,0.0,0.0,1.0,0.0,0.0491257160902023,0.0,0.0,2.0,0.0,1.0,7.66446256637573,566.030029296875,32.6699981689453,0.115470051765442,8.10000038146973,0.113807119429111,7.90123462677002,4.0146689414978,0.288675129413605,0.0743570029735565,2.47290444374084,0.0525783412158489,1.0,1.35311305522919,0.699366331100464,0.242558270692825
+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%2C1-2H3,0.0,20.268913269043,0.634576857089996,-0.178155511617661,0.310875236988068,15.0080585479736,0.0,0.0,0.0924159958958626,0.0481125228106976,0.0,2.0,0.0714758932590485,0.0,23.9931087493896,919.039978027344,70.5,0.451184451580048,6.43787002563477,0.945359408855438,3.32179927825928,5.52816295623779,1.13807117938995,1.10783922672272,3.91345882415771,1.17347240447998,0.0,2.800288438797,1.78141415119171,0.340085357427597
+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%29,0.0430331490933895,15.4399518966675,1.39094066619873,-0.166599407792091,0.648104131221771,8.9062271118164,1.0,2.0,-0.0481136068701744,0.219020053744316,0.0,0.0,0.315344512462616,1.0,16.3570995330811,974.039978027344,53.7000007629395,0.47747141122818,3.53875231742859,1.14936113357544,1.546875,5.70203447341919,0.894173979759216,1.88137233257294,4.62896919250488,2.49494576454163,0.0,3.7165515422821,3.01035833358765,0.229221642017365
+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%2C3-4H2,0.0372678004205227,47.1749382019043,1.46552443504333,-0.228622242808342,0.615596115589142,6.87156677246094,0.0,0.0,-0.0228299684822559,0.184332758188248,0.0,0.0,0.278502225875854,1.0,39.1493873596191,385.070007324219,62.6800003051758,3.56898164749146,4.34911251068115,2.3341372013092,2.48828125,6.59340715408325,2.35380864143372,3.6075336933136,7.77732419967651,4.68471479415894,2.0,4.03246784210205,3.24216198921204,0.43500217795372
+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%29,0.113077633082867,34.8117256164551,0.604545474052429,-0.431308269500732,0.464041620492935,5.87101554870605,0.338061690330505,0.0,0.298081129789352,0.107108667492867,0.0,0.0,0.111772589385509,0.0,36.2425765991211,245.110000610352,132.679992675781,0.520062506198883,6.40582704544067,0.806065320968628,4.25,5.70082187652588,2.60760712623596,0.953585743904114,4.18003606796265,0.902746856212616,2.0,2.70586347579956,1.82236266136169,0.809455096721649
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,6.54893827438354,0.0,-0.0672179237008095,0.0,0.0,0.0,0.0,-0.0898998230695724,0.0,0.0,0.0,0.0,0.0,1.77446901798248,44.0200004577637,37.2999992370605,0.0,4.0,0.0,4.0,1.16056776046753,0.0,0.0,0.477604061365128,0.0,1.0,0.164633721113205,0.0351364202797413,0.203314870595932
+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%2C3H2,0.230051502585411,64.2765197753906,4.16053533554077,-0.00357348960824311,2.74808025360107,7.7707200050354,0.0,0.0,-0.12751305103302,0.845332324504852,0.0,0.0,2.54049110412598,0.0,113.313598632812,535.059997558594,0.0,2.75688409805298,2.86127543449402,9.48432064056396,0.855424344539642,8.04552745819092,2.68646693229675,16.9049129486084,8.9014196395874,28.0790271759033,0.0,9.41585636138916,7.61427307128906,0.254131346940994
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.0,11.3599882125854,0.35018989443779,-0.00508630461990833,0.27130451798439,10.127366065979,0.0,0.0,-0.000261715904343873,0.0518340393900871,0.0,0.0,0.0715930610895157,0.0,9.49855613708496,331.010009765625,26.0200004577637,0.238835453987122,3.1640625,0.53222930431366,1.451247215271,3.61004233360291,0.538451671600342,0.707068979740143,2.56837558746338,0.745857000350952,0.0,1.82336151599884,1.25046277046204,0.0153520172461867
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,9.54893779754639,0.0496903993189335,-0.0325078591704369,0.16666667163372,5.65685415267944,0.0,0.0,-0.00383768999017775,0.0277777779847383,0.0,0.0,0.0248451996594667,0.0,2.66418385505676,140.020004272461,40.4599990844727,0.149071201682091,2.51999998092651,0.172132596373558,1.79999995231628,2.2685809135437,0.577350258827209,0.135756701231003,1.51639783382416,0.137870818376541,0.0,0.849709272384644,0.452632397413254,0.110546119511127
+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%2C9-10H2,0.0,22.268913269043,1.2546558380127,-0.201447501778603,0.549626410007477,18.7522296905518,0.0,0.0,0.148666232824326,0.0909108966588974,0.0,0.0,0.164997741580009,2.0,36.6504020690918,845.039978027344,40.6199989318848,0.58117014169693,5.32525968551636,1.39484524726868,2.20320010185242,6.54972457885742,1.26256453990936,1.99653136730194,5.03989744186401,2.58968877792358,2.0,3.89605355262756,2.86801719665527,0.355355232954025
+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%29,0.0,61.9770240783691,2.13798570632935,-0.684777438640594,0.0,35.7020988464355,0.0,0.0,0.176066890358925,0.0,0.0,4.0,0.0,0.0,91.8885192871094,9214.16015625,288.510009765625,1.8962630033493,27.5625,2.86808753013611,24.1229667663574,17.3447036743164,4.36735963821411,3.33178734779358,13.6074419021606,3.65672850608826,6.0,8.61160182952881,5.67879629135132,1.58742237091064
+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%29,0.0,15.6289024353027,0.14593917131424,-0.150284215807915,0.0589255653321743,4.49915361404419,0.0,1.0,0.119460359215736,0.0248451996594667,0.0,1.0,0.0124225998297334,0.0,13.159294128418,328.049987792969,74.5800018310547,0.234364375472069,5.671875,0.303659737110138,4.15224933624268,3.63535928726196,0.810617208480835,0.273624956607819,2.33583331108093,0.229683205485344,1.0,1.26175963878632,0.699512898921967,0.332107037305832
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,18.036678314209,0.376270294189453,-0.100243918597698,0.0,2.40685200691223,0.0,0.0,0.0223692487925291,0.0,0.0,1.0,0.0,0.0,10.4474334716797,394.040008544922,88.620002746582,0.170555755496025,5.76000022888184,0.251847326755524,5.53086423873901,4.39714527130127,0.569035589694977,0.199702873826027,3.32417607307434,0.206968367099762,1.0,2.02714014053345,1.18738877773285,0.267620921134949
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.111803397536278,8.49444484710693,0.040824830532074,-0.0315862894058228,0.102062076330185,0.0,1.0,0.0,-0.0246056914329529,0.0500000007450581,0.0,0.0,0.020412415266037,1.0,2.66418385505676,183.029998779297,32.6699981689453,0.100000001490116,2.34375,0.182246178388596,1.1851851940155,2.51502966880798,0.20412415266037,0.207735031843185,1.74241960048676,0.040824830532074,1.0,1.19792556762695,0.782087981700897,0.0585289783775806
+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%2C1-6H3,0.0481125228106976,39.9702224731445,3.27431917190552,-0.612041234970093,2.04843640327454,13.6559495925903,0.0,0.0,-0.0454044379293919,0.41952982544899,3.79684972763062,6.0,1.01448142528534,0.0,83.7248229980469,3844.09008789062,120.889999389648,2.44982624053955,9.14149856567383,5.51024580001831,4.08163261413574,11.5360136032104,3.92104625701904,9.03449058532715,10.5061006546021,13.1152296066284,3.0,7.8575611114502,6.18275213241577,1.25618600845337
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.0,12.7709579467773,0.043185755610466,-0.230811432003975,0.20412415266037,1.88988161087036,0.0,0.0,-0.0327853038907051,0.0144337564706802,0.0,0.0,0.0183653924614191,0.0,6.24181222915649,72.0500030517578,66.2399978637695,0.149275839328766,2.72222232818604,0.194138810038567,1.70414197444916,2.10389018058777,0.760079681873322,0.152373015880585,1.34154677391052,0.134948149323463,0.0,0.712881088256836,0.349135011434555,0.370135307312012
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,10.4877414703369,0.0,-0.0134777948260307,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,52.0200004577637,62.6500015258789,0.335410207509995,1.33333337306976,0.0,,1.42082035541534,0.577350258827209,0.0,1.25623059272766,0.0,0.0,0.0,0.0,0.0396737493574619
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,45.8865509033203,0.352955520153046,-0.600496709346771,0.0,0.0,0.0,0.0,-0.0550851002335548,0.0,0.0,0.0,0.0,0.0,37.8250007629395,443.079986572266,54.5699996948242,0.182665541768074,8.31999969482422,0.290619105100632,7.03999996185303,5.86736965179443,0.926776707172394,0.3820461332798,3.56560683250427,0.454724550247192,1.0,1.8172310590744,1.13718342781067,0.72691822052002
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,8.0,0.123928338289261,-0.000279268540907651,0.0721687823534012,3.96540641784668,0.0,,-4.63812102680095e-05,0.0320750139653683,0.0,1.0,0.0226804614067078,,3.0,268.0,0.0,0.117851130664349,3.11111116409302,0.253933906555176,1.79999995231628,2.97134375572205,0.20412415266037,0.253933906555176,1.83915197849274,0.169289261102676,,1.25107300281525,0.713712811470032,0.00121357454918325
+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%29,0.0416666679084301,16.079963684082,1.14622843265533,-0.0837952494621277,0.667927622795105,10.8201303482056,0.0,2.0,-0.041881013661623,0.160207107663155,0.0,1.0,0.256880134344101,0.0,18.1909141540527,814.030029296875,,0.632979512214661,3.78559994697571,1.39522325992584,1.6457142829895,5.45923089981079,1.07690334320068,1.92890560626984,4.51051473617554,2.49486064910889,0.0,3.4849259853363,2.60773539543152,0.128570348024368
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0,8.90892601013184,0.0,-0.194807887077332,0.0,1.41421353816986,0.0,0.0,-0.0796011835336685,0.0,0.0,0.0,0.0,0.0,4.10656118392944,127.029998779297,52.8199996948242,0.0577350258827209,4.16666650772095,0.0816496610641479,3.83999991416931,1.77659249305725,0.288675129413605,0.0471249334514141,0.861858248710632,0.0129099441692233,0.0,0.415282636880875,0.136997327208519,0.252474099397659
+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%29,0.113077633082867,24.89111328125,0.508405804634094,-0.196324601769447,0.499262422323227,5.69378614425659,0.338061690330505,1.0,0.155019819736481,0.111281804740429,0.0,0.0,0.119003258645535,0.0,22.8837566375732,274.079986572266,138.139999389648,0.35037836432457,4.88842964172363,0.661933183670044,2.57142853736877,4.75172996520996,1.03745746612549,0.826438367366791,3.43533277511597,0.70060408115387,2.0,2.42537569999695,1.62788236141205,0.369802713394165
+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%29,0.0,20.0433826446533,0.519090533256531,-0.294875830411911,0.25716707110405,7.5181999206543,0.0,0.0,-0.326041221618652,0.0445750132203102,0.5,1.0,0.0474097840487957,,35.7520942687988,628.049987792969,82.25,0.551823198795319,5.32544374465942,1.46950852870941,2.29072308540344,5.26710891723633,1.29103946685791,2.1247763633728,3.77830338478088,1.86323297023773,,2.96345019340515,1.9982715845108,0.415953427553177
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,15.6221981048584,0.081989161670208,-0.164597168564796,0.16666667163372,2.14913988113403,0.0,0.0,-0.108617559075356,0.0166666675359011,0.0,0.0,0.0298142395913601,0.0,7.77965068817139,88.0400009155273,84.8099975585938,0.191899105906487,2.51999998092651,0.20674255490303,1.79999995231628,2.44545483589172,0.577350258827209,0.235394597053528,1.61483955383301,0.176258653402328,0.0,0.843632221221924,0.508315861225128,0.217491880059242
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,6.49444532394409,0.0,-0.041026946157217,0.0,0.0,1.0,0.0,-0.0309791192412376,0.0,0.0,2.0,0.0,1.0,0.0,80.0299987792969,32.6699981689453,0.200000002980232,2.25,0.0816496610641479,4.0,1.27700138092041,0.40824830532074,0.0,0.928863227367401,0.0,1.0,0.163299322128296,0.0,0.0653609186410904
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.0,15.8620319366455,0.422776013612747,-0.0251874234527349,0.262891709804535,14.0599384307861,0.0,0.0,-0.00098565744701773,0.0555555559694767,0.0,0.0,0.0543142966926098,0.0,12.7479705810547,443.019989013672,26.0200004577637,0.325885802507401,4.67999982833862,0.568750560283661,2.75,4.37039184570312,0.910683631896973,0.630112171173096,3.12890148162842,0.66829913854599,0.0,2.08823871612549,1.31790840625763,0.0788629651069641
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,12.4033708572388,0.0,-0.131692856550217,0.0,0.81649661064148,1.0,0.0,-0.0194794684648514,0.0,0.0,0.0,0.0,1.0,10.0438623428345,153.059997558594,96.9800033569336,0.120710678398609,4.83950614929199,0.203561648726463,3.55555558204651,2.21224331855774,0.5,0.151606187224388,1.25200533866882,0.0591247007250786,1.0,0.654852211475372,0.280117720365524,0.255220711231232
+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%2C1H3,0.0833333358168602,86.6688690185547,4.08982372283936,-0.446674942970276,1.0843780040741,50.0928421020508,0.0,0.0,0.248974069952965,0.354475796222687,1.0,1.0,0.58070033788681,2.0,109.259742736816,7957.10009765625,59.0800018310547,1.99965810775757,19.921875,4.69099283218384,10.3105802536011,20.2708759307861,3.38625907897949,7.32278966903687,15.5329427719116,8.85549831390381,2.0,11.5764141082764,9.00854682922363,0.884966492652893
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,17.0727424621582,0.177690327167511,-0.0146500105038285,0.20412415266037,5.85380077362061,0.0,0.0,0.00158269691746682,0.0240562614053488,0.0,1.0,0.0652223899960518,0.0,8.06966018676758,217.020004272461,26.0200004577637,0.416653126478195,2.72222232818604,0.621993899345398,1.70414197444916,3.09365582466125,0.760079681873322,0.6297926902771,2.43734574317932,0.670455992221832,0.0,1.46694386005402,0.865769684314728,0.0411603711545467
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,31.687198638916,0.0,-0.120417557656765,0.0,0.0,0.0,0.0,0.119563356041908,0.0,0.0,0.0,0.0,0.0,0.0,39.0499992370605,40.4599990844727,1.90012776851654,1.85185182094574,1.19230616092682,2.66666674613953,2.5059130191803,1.65470051765442,0.376418590545654,3.28422093391418,0.0,0.0,0.878310084342957,0.0,0.341715097427368
+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%2C1-2H3,0.0,58.5993041992188,0.720889091491699,-0.596909403800964,0.198741674423218,8.04132747650146,0.0,0.0,-0.2851822078228,0.020833333954215,0.0,2.0,0.0812850072979927,0.0,62.7333717346191,442.089996337891,54.5699996948242,0.804750144481659,7.13580226898193,1.72501111030579,4.23140478134155,6.66548347473145,1.93663287162781,1.88407516479492,5.01549291610718,2.41619873046875,1.0,3.59411907196045,2.09565162658691,0.666208922863007
+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%29,0.144337564706802,21.5677051544189,0.904206097126007,-0.104584738612175,0.359116762876511,9.28654956817627,0.0,2.0,-0.00813751015812159,0.172115340828896,0.0,0.0,0.193159401416779,0.0,17.3366813659668,659.049987792969,105.199996948242,0.471288859844208,4.67999982833862,0.96927696466446,2.53439998626709,5.53479862213135,0.826132595539093,1.34551644325256,4.40403032302856,1.3109050989151,0.0,3.40361046791077,2.51868653297424,0.133217498660088
+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%2C1-6H3,0.0416666679084301,51.6901969909668,4.74426651000977,-0.841692209243774,1.11555051803589,35.1200637817383,0.333333343267441,1.0,0.250449061393738,0.277948379516602,0.0,6.0,0.577194035053253,1.0,100.837020874023,6389.10986328125,0.0,1.58789002895355,14.6319446563721,4.12657165527344,6.43681001663208,15.1527910232544,2.90588569641113,6.64595460891724,12.0831289291382,9.32569599151611,2.0,10.2356986999512,8.27141380310059,1.4899822473526
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0,9.13445663452148,0.118401698768139,-0.0452564880251884,0.0,1.80720400810242,0.0,0.0,-0.00252193049527705,0.0,0.0,1.0,0.0,0.0,4.49827718734741,344.019989013672,44.0800018310547,0.079056940972805,5.14285707473755,0.0559016987681389,7.19999980926514,3.03426694869995,0.40824830532074,0.0395284704864025,1.90380072593689,0.0279508493840694,0.0,1.01713347434998,0.542445302009583,0.0949502065777779
+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%29,0.0952579379081726,27.6655807495117,0.570729970932007,-0.198841705918312,0.464041620492935,3.71151256561279,0.504717230796814,1.0,0.153337508440018,0.0902296081185341,0.0,1.0,0.106034249067307,0.0,31.4964447021484,353.089996337891,145.570007324219,0.508303105831146,5.76000022888184,0.790458083152771,3.48444437980652,5.20046615600586,1.44570577144623,1.01033639907837,3.89977025985718,0.884591519832611,2.0,2.48601484298706,1.76368987560272,0.401251345872879
+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%29,0.0833333358168602,29.268913269043,4.21639060974121,-0.180202081799507,0.976046919822693,18.9452610015869,0.0,0.0,0.0033370282035321,0.349779695272446,4.38569641113281,5.0,0.762946903705597,0.0,53.9859390258789,3654.0400390625,,3.14041566848755,6.76801347732544,5.50656652450562,3.33615493774414,10.7917537689209,4.10454368591309,9.32795143127441,10.9718980789185,12.5017881393433,0.0,8.36875534057617,7.11162328720093,0.292664676904678
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,9.62890243530273,0.0,-0.115917377173901,0.0,0.0,1.0,0.0,-0.0974544435739517,0.0,0.0,1.0,0.0,1.0,3.32793498039246,79.0500030517578,76.75,0.150000005960464,3.06122446060181,0.207906872034073,2.66666674613953,1.52700138092041,0.569035589694977,0.0477985441684723,0.928863227367401,0.00912870932370424,1.0,0.428999245166779,0.0386698320508003,0.161995515227318
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.0,9.7199764251709,0.123928338289261,-0.0130338985472918,0.0721687823534012,3.96540641784668,0.0,1.0,0.000596473691985011,0.0320750139653683,0.0,0.0,0.0226804614067078,0.0,5.66474103927612,289.019989013672,38.0499992370605,0.117851130664349,3.92000007629395,0.19500832259655,2.38016533851624,2.90646553039551,0.20412415266037,0.219913199543953,1.86649942398071,0.169289261102676,0.0,1.14901089668274,0.713712811470032,0.0308699980378151
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,12.5489377975464,0.366250514984131,-0.141916289925575,0.282117545604706,8.44211196899414,0.0,0.0,-0.0294161457568407,0.0532932952046394,0.0,0.0,0.0708615332841873,0.0,8.99627590179443,290.019989013672,26.2999992370605,0.219913199543953,3.1640625,0.441986858844757,1.60000002384186,3.64682960510254,0.622008442878723,0.569400668144226,2.58179330825806,0.627074122428894,1.0,1.79486393928528,1.22033607959747,0.244870468974113
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.77446913719177,0.0,-0.0908664390444756,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332,12.5299997329712,0.0,0.222222223877907,0.0,0.0,1.07735025882721,0.0,0.0,0.61237245798111,0.0,0.0,0.0,0.0,0.181732878088951
+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%29,0.0416666679084301,17.079963684082,1.29986035823822,-0.0559592358767986,0.722711324691772,8.77423095703125,0.0,2.0,-0.0591857060790062,0.151780605316162,0.0,2.0,0.310428500175476,0.0,24.7170867919922,985.030029296875,,0.753454327583313,4.03292179107666,1.81319415569305,1.67521369457245,5.88675117492676,1.21379792690277,2.75430274009705,4.91851806640625,3.79187703132629,0.0,3.9448356628418,3.04431939125061,0.133231282234192
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.0288675129413605,14.6289024353027,0.278864115476608,-0.0760016813874245,0.301472395658493,6.89817905426025,0.447213590145111,2.0,-0.028472488746047,0.0573895946145058,0.0,0.0,0.0598532035946846,0.0,12.1869115829468,268.049987792969,71.5999984741211,0.240902841091156,3.3950617313385,0.460541039705276,1.70132327079773,3.29040050506592,0.833333313465118,0.51336658000946,2.30379605293274,0.456104904413223,2.0,1.56345641613007,0.991229474544525,0.161649778485298
+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%29,0.069376029074192,22.3122978210449,0.238036543130875,-0.307927548885345,0.523541152477264,5.89347696304321,1.33748066425323,0.0,0.116700418293476,0.0809129029512405,0.0,0.0,0.0591005310416222,1.0,20.3727874755859,304.089996337891,124.220001220703,0.340259999036789,5.76000022888184,0.511464953422546,3.48444437980652,4.42289352416992,1.39516818523407,0.549318671226501,3.04593586921692,0.385653704404831,3.0,1.85359787940979,1.13159239292145,0.577361583709717
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,8.7199764251709,0.0641500279307365,-0.007046930026263,0.16666667163372,4.29827976226807,0.0,0.0,0.007046930026263,0.0277777779847383,0.0,0.0,0.0320750139653683,0.0,2.33237051963806,200.020004272461,52.0400009155273,0.16666667163372,2.51999998092651,0.288675129413605,1.48760330677032,2.40470051765442,0.471404522657394,0.222222223877907,1.62891709804535,0.19245009124279,0.0,0.996011316776276,0.51089733839035,0.0339698940515518
+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,0.137066692113876,70.9892730712891,3.05369520187378,-0.00938520021736622,2.36799788475037,4.47979211807251,0.0,0.0,-0.153267174959183,0.685173511505127,0.0,0.0,2.18948459625244,0.0,118.978088378906,304.070007324219,0.0,2.70293641090393,2.93877553939819,9.21094512939453,0.900890529155731,7.55035066604614,2.61046195030212,16.0753898620605,8.28638744354248,26.106128692627,0.0,8.60579872131348,6.59653854370117,0.302197933197021
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,9.54893779754639,0.0453609228134155,-0.0724458023905754,0.16666667163372,5.65685415267944,0.0,0.0,-0.0102426623925567,0.0277777779847383,0.0,0.0,0.0226804614067078,0.0,2.66418385505676,88.0199966430664,34.1399993896484,0.136082768440247,2.51999998092651,0.157134845852852,1.79999995231628,2.2296154499054,0.577350258827209,0.123928338289261,1.47140455245972,0.122796855866909,2.0,0.823732376098633,0.439643979072571,0.250457733869553
+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%29,0.0733043998479843,22.592321395874,0.358190029859543,-0.246210396289825,0.339345902204514,10.751633644104,0.0,0.0,0.0113497218117118,0.0544982254505157,0.0,0.0,0.0521887913346291,0.0,27.8153190612793,423.070007324219,116.180000305176,0.345009863376617,6.43787002563477,0.611194312572479,3.75,4.8538122177124,1.34020686149597,0.706646740436554,3.31703281402588,0.619822919368744,2.0,2.12089276313782,1.34816884994507,0.514703989028931
+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%2C1-4H3,0.0,21.4944458007812,0.733323395252228,-0.150323867797852,0.19245009124279,15.6241292953491,0.0,0.0,0.0119398981332779,0.0555555559694767,0.0,4.0,0.0526229776442051,2.0,25.660737991333,1301.03002929688,23.5499992370605,0.813982486724854,7.31985712051392,1.44834876060486,4.25,6.58292675018311,1.52578341960907,1.33704519271851,5.21172666549683,1.24900186061859,1.0,3.29178237915039,1.98856115341187,0.287030309438705
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,19.4255065917969,0.0,-0.0248940158635378,0.0,0.0,0.0,0.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.0,0.0,37.0200004577637,0.0,0.0,3.0,0.0,4.0,2.10356736183167,0.0,0.0,1.13389337062836,0.0,0.0,0.642857134342194,0.0,0.0995760634541512
+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%29,0.0,18.0068016052246,0.122729115188122,-0.352232396602631,0.0,4.32674884796143,0.0,0.0,0.63241720199585,0.0,0.0,0.0,0.0,1.0,18.9851036071777,285.070007324219,115.139999389648,0.351763039827347,6.45333337783813,0.323773354291916,8.33333301544189,3.29253625869751,1.42886900901794,0.44395050406456,2.32637763023376,0.307429105043411,3.0,1.07660162448883,0.741566359996796,0.722767889499664
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,15.1233472824097,0.0433012694120407,-0.0908701494336128,0.0,0.5,2.14913988113403,1.0,-0.172220125794411,0.0,0.0,1.0,0.0,1.0,17.5344753265381,179.080001831055,102.690002441406,0.133956387639046,5.625,0.220595866441727,3.78698229789734,2.73198962211609,0.705118358135223,0.213745668530464,1.48786413669586,0.134336724877357,3.0,0.77624100446701,0.390444695949554,0.177179396152496
+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%2C1-2H3,0.0,20.0,1.46913778781891,-0.00094164244364947,0.520005404949188,25.0513782501221,0.0,0.0,-3.76299794879742e-06,0.0920138880610466,0.0,2.0,0.168719559907913,0.0,35.0,1141.0,0.0,0.684508442878723,5.32525968551636,1.8180285692215,2.11764717102051,7.06538391113281,1.20700895786285,2.85303997993469,5.50484275817871,4.01821756362915,0.0,4.44310855865479,3.40493202209473,0.0029164245352149
+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%29,0.125,23.7566547393799,0.736411273479462,-0.0828894302248955,0.260491460561752,9.28654956817627,0.16666667163372,1.0,-0.0335560068488121,0.152777776122093,0.0,0.0,0.131878897547722,0.0,20.3326797485352,415.059997558594,,0.463183611631393,4.88842964172363,0.907746195793152,2.76543211936951,5.37411880493164,1.12200844287872,1.20815372467041,4.21595048904419,1.13007295131683,2.0,3.11246466636658,2.25085806846619,0.160057216882706
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,13.2689142227173,0.19537553191185,-0.00237060966901481,0.175366476178169,5.85380077362061,0.0,0.0,-0.027372021228075,0.0240562614053488,0.0,1.0,0.0487034358084202,0.0,10.0207262039185,251.039993286133,60.1599998474121,0.33947429060936,3.59999990463257,0.607304692268372,2.21453285217285,3.11546421051025,0.971404492855072,0.487679213285446,2.29800081253052,0.521502315998077,2.0,1.47363948822021,0.74143785238266,0.0742227435112
+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%29,0.0333333350718021,31.3055934906006,0.982962310314178,-0.26501190662384,0.610585689544678,7.12982368469238,0.0,0.0,0.53844028711319,0.143923744559288,0.0,3.0,0.203078404068947,3.0,42.8203430175781,1261.07995605469,,1.08959853649139,6.62993574142456,1.90072429180145,3.85484838485718,7.39734792709351,2.76260161399841,2.96248936653137,6.01187753677368,3.5044686794281,3.0,4.07824754714966,3.02610349655151,0.556128084659576
+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%2C1-6H2,0.0,288.296844482422,1.14420306682587,-0.584031879901886,0.0,5.5027928352356,0.0,0.0,-0.225339785218239,0.0,0.0,0.0,0.0,0.0,100.779823303223,776.109985351562,54.5699996948242,1.88350570201874,10.6875,4.32536792755127,9.5625,11.9793787002563,1.79280209541321,2.17406964302063,9.83447360992432,2.11522603034973,1.0,8.80783653259277,2.1695032119751,0.775110244750977
+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%29,0.0,20.8178520202637,0.396211087703705,-0.420172512531281,0.0589255653321743,9.42196369171143,0.0,0.0,-0.103510238230228,0.0320750139653683,0.0,0.0,0.0185185186564922,0.0,21.0993919372559,689.059997558594,106.620002746582,0.331849694252014,8.16326522827148,0.596261382102966,6.47933864593506,4.94866752624512,1.14982986450195,0.661472856998444,3.33992052078247,0.678584933280945,0.0,2.11344957351685,1.32482039928436,0.51091593503952
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,5.71997594833374,0.0,-0.0133566269651055,0.0,0.0,0.0,1.0,0.00047824697685428,0.0,0.0,0.0,0.0,0.0,1.16618525981903,124.019996643066,38.0499992370605,0.0,4.0,0.0,4.0,1.45872509479523,0.0,0.0,0.696923434734344,0.0,0.0,0.262188702821732,0.0833333358168602,0.0308170355856419
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,23.8472099304199,0.361859768629074,-0.0615888610482216,0.284517794847488,12.3619976043701,0.0,0.0,-0.0063239554874599,0.0555555559694767,0.0,0.0,0.0702150091528893,0.0,14.7821063995361,466.029998779297,35.25,0.421290040016174,5.36507940292358,0.554505228996277,3.5,4.9066047668457,0.98559856414795,0.540796756744385,3.56145358085632,0.602014720439911,0.0,2.18141603469849,1.30057799816132,0.158145248889923
+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%29,0.0,40.4512176513672,0.613401293754578,-0.316678464412689,0.276854544878006,14.4383792877197,0.0,0.0,0.0330509319901466,0.0481125228106976,0.0,0.0,0.0817336365580559,0.0,49.9362373352051,472.100006103516,80.6699981689453,0.727733850479126,8.13148307800293,1.24337410926819,5.25,6.53469562530518,3.05568814277649,1.37565720081329,4.89344024658203,1.51420867443085,3.0,3.17750811576843,2.01516962051392,0.671149611473083
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,19.4255065917969,0.0,-0.0043382914736867,0.0,0.0,0.0,0.0,0.0043382914736867,0.0,0.0,0.0,0.0,0.0,0.0,3.01999998092651,0.0,0.0,3.0,0.0,4.0,1.38389337062836,0.0,0.0,0.566946685314178,0.0,0.0,0.321428567171097,0.0,0.0173531658947468
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,97.0651168823242,0.0,-0.0544596798717976,0.0,0.0,0.0,0.0,-0.313291847705841,0.0,0.0,0.0,0.0,0.0,81.4804611206055,252.039993286133,40.4599990844727,0.70710676908493,3.92000007629395,2.5574369430542,2.0,4.82412958145142,0.70710676908493,3.27932834625244,3.20495796203613,0.0,0.0,3.6167619228363,1.89259576797485,0.238225370645523
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,8.90892601013184,0.0,-0.0633709132671356,0.0,1.0,0.0,0.0,-0.0186936315149069,0.0,0.0,2.0,0.0,0.0,3.66446256637573,183.029998779297,38.6599998474121,0.40824830532074,4.16666650772095,0.16666667163372,6.0,2.21677231788635,0.40824830532074,0.0745356008410454,1.76414859294891,0.0304290316998959,1.0,0.460573554039001,0.179500222206116,0.0988028720021248
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,12.7127532958984,0.0,-0.0277536027133465,0.0,1.0,0.0,0.0,-0.00325831468217075,0.0,0.0,1.0,0.0,0.0,0.0,101.01000213623,0.0,0.25,2.25,0.283473342657089,4.0,2.00889039039612,0.40824830532074,0.0,1.35799860954285,0.0,0.0,0.684365212917328,0.0,0.0495115518569946
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,48.0325584411621,0.0,-0.0336287319660187,0.0,0.0,0.0,0.0,0.0280589982867241,0.0,0.0,0.0,0.0,0.0,0.0,52.0200004577637,20.2299995422363,0.0,3.0,0.0,4.0,2.20495796203613,0.0,0.0,1.20558726787567,0.0,0.0,0.439155042171478,0.0,0.126469030976295
+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%29,0.0729166641831398,68.374397277832,2.00239324569702,-0.121664300560951,2.0444324016571,0.0,0.0,0.0,-0.171507894992828,0.54183828830719,0.0,0.0,1.89923989772797,0.0,129.548065185547,234.100006103516,74.5999984741211,2.56434440612793,4.01388883590698,8.7282886505127,1.36979782581329,6.99517583847046,3.01980042457581,14.6585521697998,7.53335857391357,22.8885707855225,2.0,7.72673320770264,5.53736019134521,0.657990097999573
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,14.7199764251709,0.264043152332306,2.0498780941125e-05,0.144337564706802,7.16293048858643,0.0,2.0,-0.00110895384568721,0.0641500279307365,0.0,0.0,0.0320750139653683,0.0,10.9971113204956,547.02001953125,24.0599994659424,0.16666667163372,5.77777767181396,0.27578341960907,3.59183669090271,4.57136726379395,0.40824830532074,0.304558366537094,2.98205089569092,0.280080646276474,0.0,1.89875328540802,1.18730998039246,0.0307658463716507
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.0255155190825462,15.1344566345215,0.632470607757568,-0.0544534772634506,0.648104131221771,14.3335838317871,0.0,0.0,0.00154885556548834,0.110759600996971,0.0,0.0,0.144879311323166,0.0,15.9965543746948,443.019989013672,39.1599998474121,0.358413755893707,3.53875231742859,0.733114063739777,1.546875,4.51230764389038,0.894173979759216,1.04772436618805,3.35381817817688,1.22619199752808,0.0,2.40076661109924,1.74369370937347,0.132152855396271
+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%29,0.0,24.5012474060059,0.21563608944416,-0.212614670395851,0.0,3.96671056747437,1.41421353816986,0.0,-0.0366232059895992,0.0,0.0,1.0,0.0,1.0,30.858377456665,718.099975585938,163.25,0.508329510688782,8.99173545837402,0.906187057495117,5.68047332763672,4.82691526412964,1.25867366790771,0.80254328250885,3.39213800430298,0.765779078006744,2.0,2.09698867797852,0.978321194648743,0.748675048351288
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,52.3382377624512,0.462954044342041,-0.0824853256344795,0.211374327540398,0.0,0.0,0.0,-0.00238782679662108,0.015625,0.0,1.0,0.0949643030762672,0.0,66.7092361450195,100.059997558594,9.22999954223633,0.759714424610138,4.02216053009033,2.32791471481323,1.77514791488647,4.947105884552,1.09833323955536,3.11297369003296,3.99298191070557,3.9619312286377,0.0,3.61572241783142,2.03931617736816,0.315867394208908
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,58.2765197753906,0.45367643237114,-3.46944695195361e-18,0.222222223877907,0.0,0.0,0.0,-0.0473261401057243,0.015625,0.0,0.0,0.106302507221699,0.0,69.986946105957,12.0600004196167,0.0,0.85042005777359,3.3950617313385,2.77899146080017,1.5625,4.90168046951294,1.15470051765442,3.65978360176086,4.15168046951294,4.78164720535278,0.0,4.0044116973877,2.00220584869385,0.189304560422897
+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%29,0.0360843911767006,26.7633590698242,0.916159510612488,-0.132344529032707,0.238366767764091,13.511736869812,0.0,4.0,-0.104807734489441,0.0463488511741161,0.0,2.0,0.0610123760998249,0.0,34.8704147338867,1994.06994628906,98.0899963378906,0.479508548974991,10.0957336425781,1.00370490550995,5.78566741943359,8.12747287750244,1.16873979568481,1.31477117538452,5.68011045455933,1.40191173553467,1.0,3.81906700134277,2.58819675445557,0.378305703401566
+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%29,0.0340206921100616,18.5378284454346,0.150962010025978,-0.199100345373154,0.243120849132538,4.14186000823975,0.365148365497589,1.0,0.24694661796093,0.0348563715815544,0.0,0.0,0.0299908090382814,0.0,15.0448522567749,218.080001831055,127.430000305176,0.213915511965752,5.77777767181396,0.265279024839401,4.3878116607666,3.40177464485168,1.11237239837646,0.263820767402649,2.15172076225281,0.180461868643761,2.0,1.15478324890137,0.666757762432098,0.42872342467308
+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%29,0.0279508493840694,18.4399528503418,0.641829133033752,-0.186243087053299,0.597037613391876,11.1945810317993,0.81649661064148,1.0,-0.0433683693408966,0.121272623538971,0.0,1.0,0.122438780963421,1.0,20.5232849121094,689.039978027344,,0.454823195934296,4.93827152252197,1.01941025257111,2.29072308540344,5.40294170379639,1.06423509120941,1.24023616313934,3.99037456512451,1.33216655254364,0.0,2.90826559066772,1.91006326675415,0.212785378098488
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.0,8.7199764251709,0.0372678004205227,-0.0370728150010109,0.0,0.0,0.0,0.0,3.09154274873435e-05,0.0,0.0,0.0,0.0,1.0,5.33237028121948,305.019989013672,29.2600002288818,0.129099443554878,5.14285707473755,0.149071201682091,5.0,2.52364754676819,0.288675129413605,0.148442402482033,1.53125381469727,0.0608580633997917,0.0,0.727216303348541,0.40618097782135,0.0608960129320621
+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%2C15H2,0.0,18.9089260101318,0.826553225517273,-0.0788714662194252,0.421664476394653,17.832727432251,0.0,0.0,0.00671388627961278,0.0674590393900871,0.0,0.0,0.114565081894398,0.0,29.6532897949219,512.030029296875,60.1599998474121,0.486962258815765,4.59183692932129,1.05785858631134,1.96000003814697,5.26230764389038,1.21790635585785,1.49037802219391,4.00885343551636,1.90745329856873,2.0,2.94919228553772,2.11701822280884,0.264831691980362
+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%29,0.0,28.1166439056396,0.815415441989899,-0.224305689334869,0.309195280075073,7.8993673324585,0.0,1.0,-0.183246836066246,0.0422115363180637,0.0,2.0,0.0762082859873772,0.0,34.2134399414062,814.070007324219,106.349998474121,0.870458662509918,6.18549346923828,1.23224484920502,4.23140478134155,6.40692186355591,2.26496386528015,1.48014712333679,5.09433889389038,1.45091581344604,2.0,3.15368890762329,2.12812280654907,0.347420930862427
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,7.54893827438354,0.0,-0.149724051356316,0.0,0.5,0.0,0.0,-0.0115832202136517,0.0,0.0,1.0,0.0,0.0,2.33209204673767,91.0199966430664,26.2999992370605,0.0833333358168602,3.20000004768372,0.0481125228106976,5.33333349227905,1.55219888687134,0.40824830532074,0.0340206921100616,0.776099443435669,0.0,1.0,0.249296993017197,0.117354027926922,0.249892115592957
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,14.7199764251709,0.453038930892944,-0.0100592700764537,0.262891709804535,14.0599384307861,0.0,0.0,-0.000353586976416409,0.0555555559694767,0.0,0.0,0.0598527938127518,0.0,12.3323707580566,547.02001953125,52.0400009155273,0.359116762876511,4.67999982833862,0.607122421264648,2.75,4.47008466720581,0.910683631896973,0.66037505865097,3.24401688575745,0.709639012813568,0.0,2.15470051765442,1.35113930702209,0.0307658463716507
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0510310381650925,9.77446937561035,0.268060028553009,-0.0684775412082672,0.294627815485001,6.6689920425415,0.0,0.0,0.00477154599502683,0.0867033451795578,0.0,0.0,0.0820131227374077,,4.33209180831909,252.009994506836,13.1400003433228,0.160987630486488,2.31952667236328,0.383061289787292,0.996539771556854,3.17370295524597,0.333333343267441,0.517322719097137,2.20618438720703,0.391456961631775,,1.6015739440918,1.12212014198303,0.145050957798958
+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%29,0.0416666679084301,15.079963684082,0.988661289215088,-0.0832652896642685,0.648104131221771,11.6125192642212,0.0,2.0,-0.0392311438918114,0.167853087186813,0.0,0.0,0.238151401281357,0.0,16.1909141540527,659.030029296875,48.7700004577637,0.445074915885925,3.53875231742859,1.03720450401306,1.546875,5.03851079940796,0.894173979759216,1.59889698028564,3.97731804847717,1.89863610267639,0.0,3.10871005058289,2.41802954673767,0.129421651363373
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.0,14.4511604309082,0.0,-0.182756021618843,0.0,0.0,0.0,0.0,-0.0440568700432777,0.0,0.0,2.0,0.0,0.0,0.0,91.0400009155273,51.75,0.49255433678627,1.63265311717987,0.348036020994186,5.33333349227905,2.33734679222107,1.56066012382507,0.0589993596076965,1.84953963756561,0.0,2.0,0.643032848834991,0.0,0.289228469133377
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.0,9.54893779754639,0.0929462537169456,-0.178508445620537,0.0721687823534012,2.14913988113403,0.0,0.0,0.0914844796061516,0.0340206921100616,0.0,0.0,0.0196418557316065,0.0,4.33209180831909,268.019989013672,21.7600002288818,0.117851130664349,3.11111116409302,0.0481125228106976,2.8125,2.7347207069397,0.20412415266037,0.0340206921100616,1.78147447109222,0.0196418557316065,0.0,0.775148153305054,0.379045605659485,0.36095342040062
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.0,9.49444484710693,0.0372678004205227,-0.126739531755447,0.0,0.0,0.0,0.0,-0.0135311232879758,0.0,0.0,1.0,0.0,1.0,4.66446256637573,305.029998779297,46.3300018310547,0.105409257113934,5.14285707473755,0.117568746209145,5.0,2.77543449401855,0.288675129413605,0.0831336602568626,1.69678902626038,0.0742212012410164,1.0,0.905259847640991,0.3933926820755,0.191603481769562
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.079056940972805,8.13445663452148,0.0322748608887196,-0.123544447124004,0.117851130664349,1.88988161087036,0.0,0.0,-0.0462909899652004,0.111331805586815,0.0,1.0,0.0322748608887196,1.0,0.0,214.020004272461,20.3099994659424,0.22266361117363,1.85185182094574,0.443993330001831,0.959999978542328,2.5447256565094,0.471404522657394,0.425282508134842,1.9188472032547,0.129099443554878,1.0,1.30992031097412,0.783014297485352,0.196090131998062
\ 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 54060c2..03ab966 100644
--- a/cv/data/csv/RAT_all_pc.csv
+++ b/cv/data/csv/RAT_all_pc.csv
@@ -1,512 +1,512 @@
-SMILES,SP-2,khs.ssO,Wlambda3.unity,WT.unity,SP-3,khs.dssS,SP-4,C4SP3,RPCS,BCUTp-1h,khs.sNH2,SP-5,AMR,WV.unity,Wlambda2.unity,khs.ssS,MolecularWeight,SP-6,naAromAtom,SP-7,TopologicalDiameter,BCUTp-1l,LipinskiFailures,khs.ssssC,FNSA-1,VC-3,TPSA,FNSA-2,MDEC-22,VC-4,khs.sCH3,C2SP1,FNSA-3,MDEC-23,FractionRotatableBonds,khs.dNH,VC-5,RNCG,C2SP2,SO2Groups,MDEC-24,VC-6,khs.ddC,MDEN-33,C2SP3,Weta1.unity,khs.ddssS,khs.aaN,khs.tsC,khs.aaaC,khs.aaO,fragC,FPSA-1,nAtomP,khs.sOH,FPSA-2,AromaticBonds,khs.ddsN,ALogP,khs.tN,FPSA-3,khs.aaNH,khs.sssCH,C1SP1,khs.sssN,WPSA-1,C1SP2,MLogP,WPATH,WPSA-2,Wnu1.unity,C1SP3,WPSA-3,WPOL,khs.dO,AromaticOHGroups,Kier1,RNCS,khs.tCH,Kier2,nAtomLC,Kier3,geomShape,SC-3,khs.dS,MDEO-22,SC-4,PetitjeanNumber,HBA1,SC-5,khs.ssCH2,WA.unity,HBA2,SC-6,ATSm1,ZagrebIndex1,KierShape1,ATSm2,KierShape2,nHBAcc,ATSm3,HBD1,KierShape3,MDEC-11,SPC-4,AcidicGroups,ATSm4,ATSp1,HBD2,MDEC-12,khs.sF,SPC-5,ATSm5,nAromBond,MDEN-22,MDEC-13,SPC-6,khs.dCH2,ATSp2,MDEN-23,NumberOfBonds,Wnu2.unity,MDEC-14,NumberOfAtoms,ATSp3,nAtom,khs.sI,ATSp4,TopoPSA,SCH-3,THSA,ATSp5,SCH-4,khs.sCl,SCH-5,MDEC-44,ATSc1,bpol,SCH-6,BCUTw-1h,ATSc2,ATSc3,khs.aasC,SCH-7,ATSc4,DPSA-1,ATSc5,DPSA-2,BCUTw-1l,Weta2.unity,DPSA-3,khs.dsN,WK.unity,WD.unity,LogP,NumberOfHal,MDEO-11,MDEO-12,HydrophobicGroups,khs.dsssP,khs.aaCH,PPSA-1,topoShape,AliphaticOHGroups,khs.aasN,VP-0,PPSA-2,RPSA,HeteroCycles,apol,PPSA-3,VP-1,MDEN-11,NO2Groups,VPC-4,VP-2,MDEN-12,khs.dssC,khs.ssNH,PNSA-1,VPC-5,VP-3,MDEN-13,PNSA-2,Weta3.unity,VPC-6,VP-4,PNSA-3,VP-5,ALogp2,VP-6,HeavyBonds,MDEC-33,VCH-3,BasicGroups,VP-7,MDEC-34,WNSA-1,PolarSurfaceArea,BCUTc-1h,RPCG,nB,WNSA-2,Wlambda1.unity,VCH-4,XLogP,nAtomLAC,RHSA,VAdjMat,WNSA-3,RotatableBonds,VCH-5,nHBDon,ECCEN,VCH-6,VCH-7,khs.dsCH,BCUTc-1l,GraphShapeCoefficient,khs.sBr,MolarRefractivity,Zagreb,khs.sSH,C3SP2,SP-0,C3SP3,nRotB,SP-1
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,4.08907318115234,0.0,4.51185607910156,6.8400502204895,3.46632647514343,0.0,2.85758924484253,0.0,2.74217867851257,8.88276863098145,0.0,2.31649661064148,49.1528015136719,17.3445262908936,2.32819414138794,0.0,120.109996795654,1.14011943340302,10.0,0.70412415266037,5.0,6.89796876907349,0.0,0.0,0.416619420051575,0.16666667163372,0.0,-0.206873208284378,11.6786317825317,0.0,0.0,0.0,-0.0230410937219858,8.59655952453613,0.0,0.0,0.0277777779847383,0.123182572424412,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.486012816429138,0.0,0.0,0.0,2.0,0.0,271.0,0.583380579948425,10.0,0.0,0.289678782224655,11.0,0.0,1.94780004024506,0.0,0.036187756806612,0.0,0.0,0.0,0.0,69.9109344482422,0.0,2.55999994277954,109.0,34.714412689209,2.77761480482752e-09,0.0,4.33665466308594,12.0,0.0,0.0,6.69421482086182,1.64641845226288,0.0,2.93877553939819,0.0,1.38271605968475,0.846294403076172,0.333333343267441,0.0,0.0,0.0,0.400000005960464,0.0,0.0833333358168602,0.0,10.5044765472412,0.0,0.0,10.0,50.0,6.69421487603306,11.0,2.93877551020408,0.0,14.0,0.0,1.38271604938272,0.0,0.942809045314789,0.0,12.0,575.871765136719,0.0,0.0,0.0,1.5,6.0,11.0,0.0,0.0,1.88561809062958,0.0,650.17529296875,0.0,11.0,0.340376764535904,0.0,10.0,835.183166503906,18.0,0.0,681.418579101562,0.0,0.0,346.175689697266,303.666290283203,0.0,0.0,0.0,0.0,0.0,8.74565601348877,0.16666667163372,12.1501121520996,0.0,0.0,0.0,0.235702261328697,0.0,57.7286643981934,0.0,171.894226074219,11.8500003814697,0.537092626094818,20.503589630127,0.0,0.244717419147491,1.56556057929993,2.8398,0.0,0.0,0.0,0.0,0.0,8.0,201.952178955078,0.666666686534882,0.0,0.0,5.61880207061768,100.279754638672,0.0,0.0,22.9343433380127,12.527322769165,3.40470051765442,0.0,0.0,0.38490018248558,2.34715056419373,0.0,0.0,0.0,144.223510742188,0.5,1.65868926048279,0.0,-71.6144714355469,0.54245513677597,0.513200223445892,1.13290584087372,-7.97626686096191,0.756600141525269,3.7939248085022,0.303561210632324,11.0,1.0,0.0,0.0,0.153877794742584,0.0,49.9266738891602,0.0,0.115228086709976,0.125589475035667,11.0,-24.7911911010742,1.89990245758054e-08,0.0,3.22399997711182,0.0,1.0,4.32192802429199,-2.76118969917297,0.0,0.0,0.0,90.0,0.0555555559694767,0.0641500279307365,0.0,-0.18704180419445,4.0,0.0,43.948,50.0,0.0,2.0,6.81155490875244,0.0,0.0,4.96632671356201
-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%29,7.64593553543091,0.0,,,5.50974941253662,0.0,4.50890254974365,0.0,,10.2141027450562,0.0,2.92683410644531,26.1991996765137,,,0.0,246.182996749878,2.2708842754364,10.0,1.42817711830139,10.0,3.43381643295288,0.0,0.0,,0.435922205448151,,,1.31037068367004,0.0,1.0,0.0,,5.87101554870605,0.166666666666667,0.0,0.0239986199885607,,0.0,0.0,0.0,0.0,0.0,0.0,4.0,,0.0,1.0,0.0,0.0,1.0,353.079986572266,,16.0,1.0,,10.0,1.0,0.318199992179871,0.0,,0.0,0.0,0.0,0.0,,1.0,1.57000005245209,564.0,,,3.0,,20.0,2.0,0.0,13.4320983886719,,0.0,5.76000022888184,4.0,3.48444437980652,,1.44570577144623,0.0,0.0,0.0,0.5,5.0,0.25,0.0,,5.0,0.0,27.3055934906006,86.0,13.4320987654321,24.2737045288086,5.76,3.0,35.7953948974609,1.0,3.48444444444444,0.0,2.53411293029785,0.0,27.7674541473389,964.811218261719,1.0,0.458566069602966,0.0,3.46912670135498,31.497220993042,10.0,0.5,1.34123075008392,3.8432080745697,0.0,1113.06127929688,0.338061690330505,18.0,,0.0,17.0,1510.98107910156,24.0,0.0,1160.01904296875,132.679992675781,0.0,,1108.84631347656,0.0,0.0,0.235702261328697,0.0,0.487411707639694,15.7444486618042,0.287457466125488,31.9720726013184,-0.289541035890579,0.0506628677248955,4.0,0.464041620492935,0.0501368045806885,,-0.079084500670433,,11.9962682723999,,,1.0,,,3.4424,0.0,0.512992799282074,0.75394743680954,0.0,0.0,3.0,,1.0,1.0,0.0,9.4703950881958,,,2.0,29.9155502319336,,5.38387537002563,0.0,1.0,0.678539156913757,3.9058837890625,0.0,1.0,0.0,,0.961624503135681,2.50821900367737,0.0,,,0.836791634559631,1.85244131088257,,0.960562527179718,0.101251237094402,0.578781843185425,18.0,3.38654565811157,0.0,0.0,0.337810784578323,0.0,,132.68,0.277924805879593,,18.0,,,0.0,1.75300002098083,2.0,,5.08746290206909,,3.0,0.113077633082867,1.0,270.0,0.107108667492867,0.111772589385509,0.0,-0.372287660837173,9.0,0.0,64.0358,86.0,0.0,0.0,12.4138488769531,0.0,3.0,8.05855083465576
-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%29,8.77682495117188,1.0,17.543851852417,20.4244937896729,6.30985593795776,0.0,4.72464942932129,0.0,0.942056834697723,8.48214435577393,0.0,3.35837769508362,49.9392013549805,101.223449707031,2.10563468933105,0.0,266.1519947052,2.2778594493866,5.0,1.40636730194092,13.0,3.38429713249207,0.0,0.0,0.42100864648819,0.587926506996155,71.3256607055664,-0.793099701404572,3.02566862106323,0.0,2.0,0.0,-0.0530284568667412,7.10510301589966,0.238095238095238,0.0,0.00878410506993532,0.156257629394531,5.0,0.0,0.0,0.0,0.0,0.090909093618393,0.0,0.442811459302902,0.0,0.0,0.0,0.0,1.0,916.090026855469,0.57899135351181,10.0,0.0,1.09070885181427,10.0,1.0,-0.83380001783371,0.0,0.0421379394829273,0.0,1.0,0.0,1.0,204.503128051758,1.0,1.67999994754791,994.0,385.244750976562,0.0379450172185898,1.0,14.8833665847778,22.0,2.0,0.0,16.3718814849854,3.9961359500885,0.0,7.85204076766968,5.0,5.37890625,0.813288390636444,1.5206207036972,0.0,0.200000002980232,0.0,0.461538463830948,4.0,0.16666667163372,1.0,52.1694450378418,4.0,0.0,24.8978157043457,98.0,16.3718820861678,25.1247692108154,7.85204081632653,5.0,34.3656005859375,2.0,5.37890625,0.5,2.52706789970398,0.0,27.0650539398193,948.643920898438,2.0,1.5201199054718,0.0,2.96062827110291,23.7369327545166,5.0,1.65096366405487,1.14585161209106,3.2269389629364,0.0,1058.93017578125,1.15010142326355,21.0,0.103093601763248,0.0,20.0,1366.640625,35.0,0.0,1059.92199707031,,0.0,522.985534667969,979.227478027344,0.0,0.0,0.235702261328697,0.0,0.573145031929016,24.7861042022705,0.318041384220123,15.9989767074585,-0.437883675098419,0.233544304966927,2.0,0.419897556304932,-0.115356504917145,93.8909072875977,0.0390556156635284,1119.56860351562,11.9967241287231,0.391572415828705,56.5584602355957,1.0,0.394221037626266,1.45077705383301,0.2002,0.0,0.5,0.81649661064148,0.0,0.0,2.0,344.10107421875,0.857142865657806,0.0,0.0,11.06849193573,648.220520019531,0.120013996958733,2.0,38.069896697998,25.0430507659912,5.84202003479004,0.0,1.0,0.579329073429108,4.28437471389771,0.0,1.0,2.0,250.210159301758,0.566222429275513,2.28494334220886,0.0,-471.348052978516,0.616393148899078,0.466391086578369,1.39404094219208,-31.5154075622559,0.774913728237152,0.695222437381744,0.418258160352707,21.0,1.67667174339294,0.0,1.0,0.229227945208549,0.0,148.702713012695,117.58,0.278212875127792,0.12481415271759,21.0,-280.12744140625,0.775007724761963,0.0,2.2260000705719,2.0,0.879985988140106,5.32192802429199,-18.7299613952637,5.0,0.0634834766387939,2.0,416.0,0.0650428757071495,0.0592920705676079,2.0,-0.330421835184097,12.0,0.0,72.6864,98.0,0.0,0.0,14.5351696014404,0.0,5.0,9.5417137145996
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,7.36788129806519,0.0,7.60326910018921,10.2635440826416,6.67738246917725,0.0,4.72052145004272,0.0,0.660867929458618,11.8445825576782,0.0,3.54300498962402,83.0523986816406,45.5124473571777,1.48236501216888,0.0,321.396991729736,2.27921915054321,12.0,1.38600671291351,8.0,6.86269426345825,0.0,0.0,0.705972731113434,0.89687442779541,0.0,-0.611736416816711,3.83851957321167,0.0,0.0,0.0,-0.0798723548650742,12.614465713501,0.0555555555555556,0.0,0.368599057197571,0.147448465228081,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.525441467761993,0.0,0.0,0.0,0.0,0.0,257.049987792969,0.294027268886566,12.0,0.0,0.254779249429703,12.0,0.0,4.25909996032715,0.0,0.0201673842966557,0.0,0.0,0.0,0.0,65.9555969238281,0.0,2.23000001907349,484.0,57.1515579223633,0.114766448736191,0.0,4.52390623092651,29.0,0.0,0.0,13.4320983886719,9.13105201721191,0.0,5.32544374465942,0.0,2.55999994277954,0.83266407251358,1.32092034816742,0.0,0.0,0.0,0.5,0.0,0.595967054367065,0.0,21.9728851318359,0.0,0.0,55.5637664794922,88.0,13.4320987654321,27.7586860656738,5.32544378698225,0.0,45.5173721313477,0.0,2.56,0.0,3.80681467056274,0.0,75.5591125488281,1508.69165039062,0.0,0.0,0.0,5.32990312576294,51.1818656921387,12.0,0.0,0.0,7.59777164459229,0.0,1767.8701171875,0.0,18.0,0.144430130720139,0.0,17.0,2472.03686523438,22.0,0.0,2520.91015625,0.0,0.0,473.622161865234,1869.2861328125,0.0,5.0,0.0,0.0,0.142714470624924,7.56603479385376,0.12359693646431,34.9729766845703,-0.0231912191957235,-0.0690544322133064,7.0,0.374108165502548,0.0268668755888939,-195.106491088867,0.0075004892423749,410.401031494141,11.9985237121582,0.524482369422913,47.3810348510742,0.0,0.305602580308914,1.57727372646332,6.6206,5.0,0.0,0.0,0.0,0.0,5.0,139.257843017578,1.0,0.0,0.0,12.0562181472778,120.669097900391,0.0,0.0,35.3539657592773,9.55171966552734,6.48943424224854,0.0,0.0,2.45212435722351,5.27258253097534,0.0,0.0,0.0,334.364318847656,2.89048099517822,4.38945341110229,0.0,-289.73193359375,0.527349889278412,3.57990097999573,2.48529291152954,-37.8293151855469,1.57658743858337,18.1399326324463,0.923287570476532,18.0,9.33325862884521,0.0,0.0,0.493792295455933,0.0,158.362350463867,0.0,0.142961367964745,0.141034826636314,18.0,-137.22346496582,1.17791056632996,0.0,4.27099990844727,0.0,1.0,5.08746290206909,-17.9168014526367,1.0,0.0,0.0,220.0,0.0448895953595638,0.147867605090141,0.0,-0.172561705112457,7.0,0.0,76.928,88.0,0.0,2.0,12.5769853591919,0.0,1.0,8.01974487304688
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,1.85162401199341,1.0,2.44779491424561,3.46920323371887,0.98559856414795,0.0,0.40824830532074,0.0,12.2290506362915,5.44575548171997,0.0,0.0,17.0060005187988,6.84685850143433,0.590206503868103,0.0,68.0309982299805,0.0,0.0,0.0,3.0,3.65949654579163,0.0,0.0,0.266856014728546,0.117851130664349,140.524520874023,-0.203615352511406,0.5,0.0,0.0,0.0,-0.102068468928337,2.0,0.2,0.0,0.0,0.515052974224091,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.427197813987732,0.0,0.0,0.0,0.0,0.0,101.019996643066,0.733143985271454,0.0,1.0,0.55940043926239,0.0,0.0,-0.641600012779236,0.0,0.0658017620444298,0.0,1.0,0.0,0.0,94.9977493286133,0.0,1.57000005245209,17.0,72.4847793579102,0.124294184148312,2.0,8.52631855010986,2.0,0.0,0.0,3.20000004768372,26.8426666259766,0.0,1.0,2.0,0.639999985694885,0.607325255870819,0.20412415266037,0.0,0.0,0.0,0.333333343267441,2.0,0.0,2.0,2.75469613075256,2.0,0.0,6.54893827438354,22.0,3.2,5.99627590179443,1.0,2.0,3.66418385505676,1.0,0.326530612244898,0.0,0.20412415266037,0.0,3.10656094551086,108.833946228027,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,114.96305847168,0.0,5.0,0.170127391815186,0.0,5.0,65.0820922851562,11.0,0.0,32.9785003662109,32.7599983215332,0.288675129413605,219.441909790039,0.0,0.20412415266037,0.0,0.0,0.0,0.277053087949753,8.47524166107178,0.0,15.9977836608887,-0.100388512015343,-0.0761098116636276,0.0,0.0,0.0379717871546745,167.848022460938,0.0,274.660095214844,11.9970207214355,0.310963600873947,60.4276504516602,0.0,0.279183804988861,1.30752611160278,-0.6225,0.0,0.0,0.333333343267441,0.0,0.0,0.0,263.9072265625,0.5,1.0,0.0,2.84702563285828,201.365386962891,0.390382289886475,1.0,10.8847579956055,23.6864261627197,1.65710175037384,0.0,0.0,0.0527046285569668,1.13791596889496,0.0,0.0,0.0,96.059211730957,0.0,0.439337313175201,0.0,-73.2946929931641,0.569364666938782,0.0,0.105409257113934,-36.7412261962891,0.0,0.411650568246841,0.0,5.0,0.0,0.16666667163372,0.0,0.0,0.0,34.5780906677246,32.76,0.10469364374876,0.275024473667145,5.0,-26.3836307525635,0.431201785802841,0.117851130664349,-0.861999988555908,0.0,0.609617710113525,3.32192802429199,-13.2256078720093,1.0,0.0,1.0,25.0,0.0,0.0,0.0,-0.393309623003006,2.0,0.0,16.8258,22.0,0.0,0.0,3.69867062568665,0.0,1.0,2.4318516254425
-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%29,7.17953109741211,,4.62923145294189,8.93801975250244,6.324462890625,,5.65824890136719,1.0,1.51964616775513,11.9949417114258,0.0,3.53914260864258,64.2021026611328,54.0722427368164,2.56297898292542,,220.142994880676,2.31121063232422,6.0,1.17533838748932,8.0,4.33389711380005,0.0,1.0,0.412770450115204,0.551823198795319,140.755966186523,-0.700899481773376,6.94562911987305,0.0441941730678082,1.0,0.0,-0.0789926499128342,7.5181999206543,0.111111111111111,0.0,0.175469577312469,0.204258933663368,5.0,0.0,2.62074136734009,0.0324090607464314,0.0,0.0,1.0,0.312915295362473,,,0.0,0.0,,628.049987792969,0.587229549884796,8.0,,0.997137546539307,6.0,,0.0842000022530556,,0.0514275915920734,,0.0,0.0,,106.939971923828,2.0,2.23000001907349,458.0,181.588027954102,0.195323973894119,1.0,9.36544322967529,31.0,,0.0,13.4320983886719,2.61186099052429,0.0,5.32544374465942,2.0,2.29072308540344,0.65050858259201,1.29103946685791,,0.0,0.0680413842201233,0.5,5.0,0.635379731655121,1.0,24.4208507537842,5.0,0.130245730280876,20.0433826446533,88.0,13.4320987654321,19.6610164642334,5.32544378698225,5.0,29.570405960083,2.0,2.29072315558802,0.0,3.75820827484131,0.0,35.3180313110352,1080.85302734375,2.0,1.63976919651031,,7.24003458023071,35.7520942687988,6.0,0.5,1.17348229885101,8.61607551574707,0.0,1282.33203125,0.0,18.0,0.286750197410583,0.5,17.0,1854.34838867188,29.0,,2014.71813964844,82.25,0.0,285.986694335938,1560.09875488281,0.0,,0.0,0.0,0.415953427553177,16.7164840698242,0.150174587965012,15.9969263076782,-0.294875830411911,0.26962611079216,1.0,0.25716707110405,-0.326041221618652,74.4491500854492,0.146636709570885,724.624877929688,11.8500003814697,0.461907297372818,55.6558837890625,,0.138444378972054,1.2014696598053,1.2522,0.0,0.75,0.0,1.0,,5.0,250.595916748047,1.0,2.0,,9.29096126556396,425.521148681641,0.329838037490845,1.0,33.7275161743164,21.9463481903076,5.26710891723633,0.0,0.0,1.46950852870941,3.77830338478088,0.0,3.0,0.0,176.146759033203,2.1247763633728,2.96345019340515,0.0,-299.103729248047,0.426647067070007,1.86323297023773,1.9982715845108,-33.7095375061035,1.08343553543091,0.00708964001387358,0.519090533256531,18.0,2.67269611358643,0.0,0.0,0.242734625935555,3.03934264183044,75.1693420410156,82.25,0.371319651603699,0.218649342656136,18.0,-127.640327453613,1.74580943584442,0.0,2.11100006103516,2.0,0.670161962509155,5.08746290206909,-14.3852977752686,2.0,0.0,2.0,210.0,0.0445750132203102,0.0474097840487957,0.0,-0.34783923625946,7.0,,58.317,88.0,,1.0,12.4662551879883,0.0,2.0,8.10822582244873
-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%29,7.98758363723755,0.0,,,5.85727643966675,0.0,4.45938396453857,0.0,,7.93456888198853,0.0,3.16453075408936,24.550199508667,,,0.0,244.121994972229,2.37397837638855,5.0,1.44624304771423,11.0,3.36992383003235,0.0,0.0,,0.363447725772858,,,0.965489387512207,0.0,1.0,0.0,,5.45638656616211,0.210526315789474,0.0,0.0205692183226347,,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,2.0,0.0,0.0,2.0,423.089996337891,,8.0,1.0,,10.0,1.0,-0.639100015163422,0.0,,2.0,0.0,0.0,0.0,,1.0,1.46000003814697,685.0,,,5.0,,21.0,2.0,0.0,14.4099721908569,,0.0,6.43787002563477,5.0,3.99583768844604,,1.44570577144623,0.0,0.25,0.0,0.454545468091965,6.0,0.25,1.0,,6.0,0.0,23.3122978210449,90.0,14.409972299169,22.9858779907227,6.43786982248521,3.0,32.6148872375488,1.0,3.99583766909469,0.0,2.61357235908508,0.0,26.7286186218262,719.282958984375,1.0,0.5,0.0,3.18411183357239,24.9544887542725,10.0,1.04004192352295,1.15627098083496,3.75722193717957,0.0,819.378356933594,0.512992799282074,19.0,,0.0,18.0,1095.91516113281,26.0,0.0,861.80712890625,130.470001220703,0.0,,805.118530273438,0.0,0.0,0.235702261328697,0.0,0.610772609710693,16.4736557006836,0.287457466125488,16.0000019073486,-0.278917700052261,-0.194182813167572,4.0,0.474854648113251,0.37240868806839,,-0.220335140824318,,11.9962682723999,,,1.0,,,2.2374,0.0,0.481411129236221,1.17598414421082,0.0,0.0,2.0,,0.833333313465118,1.0,0.0,9.23086833953857,,,2.0,29.5843448638916,,4.83220052719116,0.0,1.0,0.508146584033966,3.27015781402588,0.0,1.0,0.0,,0.526633381843567,1.90337264537811,0.0,,,0.457096070051193,1.14719223976135,,0.619544267654419,0.408448815345764,0.331766486167908,19.0,3.08133912086487,0.0,0.0,0.164282515645027,0.0,,130.47,0.277987837791443,,19.0,,,0.0,1.18900001049042,2.0,,5.16992521286011,,4.0,0.0544331036508083,1.0,313.0,0.0568648241460323,0.0589754469692707,0.0,-0.372495919466019,10.0,0.0,60.2638,90.0,0.0,0.0,13.1209554672241,0.0,4.0,8.55855083465576
-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%29,5.31894159317017,0.0,2.95342111587524,6.60382699966431,4.79122352600098,0.0,3.9022970199585,1.0,1.50963413715363,10.7250032424927,0.0,1.65565967559814,44.8168983459473,30.2862014770508,2.08610129356384,0.0,172.098996162415,1.22610127925873,0.0,0.272165536880493,6.0,4.25452661514282,0.0,1.0,0.391406983137131,0.567601501941681,140.992309570312,-0.57817804813385,0.5,0.0625,2.0,0.0,-0.0957213938236237,2.38110160827637,0.153846153846154,0.0,0.120710678398609,0.234970092773438,0.0,0.0,2.0,0.025000000372529,0.0,0.0,2.0,0.363137751817703,0.0,0.0,0.0,0.0,0.0,469.049987792969,0.608592987060547,8.0,2.0,0.899000585079193,0.0,0.0,-0.816699981689453,0.0,0.0394112952053547,0.0,0.0,0.0,0.0,82.5091094970703,2.0,1.78999996185303,220.0,121.88069152832,0.236878454685211,2.0,5.34312868118286,23.0,1.0,0.0,11.0769233703613,6.5712308883667,0.0,4.02216053009033,2.0,1.77514791488647,0.693322777748108,1.22130084037781,0.0,0.0,0.0833333358168602,0.5,5.0,0.537457466125488,2.0,14.0444822311401,5.0,0.117851130664349,16.0433826446533,64.0,11.0769230769231,14.6610174179077,4.02216066481994,5.0,22.570405960083,2.0,1.77514792899408,0.25,3.49267768859863,0.0,27.3180313110352,692.318664550781,2.0,2.30940103530884,0.0,5.97511339187622,22.7555408477783,0.0,0.5,1.68686532974243,5.40539932250977,0.0,795.164123535156,0.0,13.0,0.315892815589905,1.0,13.0,1123.52844238281,25.0,0.0,1155.88635253906,,0.0,227.210815429688,653.085571289062,0.0,0.0,0.0,0.0,0.408514112234116,16.7164840698242,0.0481125228106976,15.9987058639526,-0.299251973628998,0.287440985441208,0.0,0.212378948926926,-0.339137047529221,79.9685668945312,0.154155761003494,543.901794433594,11.9962921142578,0.336299002170563,49.756275177002,2.0,0.085421547293663,1.08045589923859,0.7106,0.0,0.75,0.0,4.0,0.0,0.0,224.085845947266,1.0,2.0,0.0,7.61131620407104,331.014831542969,0.382919907569885,1.0,26.6875152587891,14.5113620758057,4.16708517074585,0.0,0.0,1.49885749816895,2.94260811805725,0.0,3.0,0.0,144.117279052734,1.90012729167938,2.46625971794128,0.0,-212.886962890625,0.381019085645676,0.969131648540497,1.40266084671021,-35.2449150085449,0.438556730747223,0.666998863220215,0.218388840556145,13.0,1.5,0.0,0.0,0.0511667281389236,2.0800838470459,53.0644302368164,82.25,0.371286273002625,0.251325368881226,13.0,-78.3856430053711,1.56430435180664,0.0,1.42299997806549,2.0,0.617080092430115,4.70043992996216,-12.9772872924805,2.0,0.0,2.0,111.0,0.0125000001862645,0.0339611135423183,0.0,-0.369977802038193,5.0,0.0,42.921,64.0,0.0,0.0,10.0604782104492,0.0,2.0,6.06371450424194
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,2.91228413581848,0.0,1.98862886428833,4.3929648399353,2.30209517478943,,1.59538793563843,0.0,3.8785457611084,7.02389001846313,0.0,1.10517168045044,30.8059005737305,12.8512887954712,1.66571998596191,,106.063998222351,0.348461717367172,0.0,0.144337564706802,5.0,3.20346641540527,0.0,0.0,0.189733505249023,0.100000001490116,14.4611434936523,-0.11462414264679,3.30192732810974,0.0,0.0,0.0,-0.0329127460718155,0.0,0.125,0.0,0.0,0.519317388534546,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.423403382301331,,0.0,0.0,0.0,0.0,233.039993286133,0.810266494750977,3.0,0.0,0.489508152008057,0.0,0.0,-0.487800002098083,0.0,0.0361581444740295,0.0,0.0,0.0,1.0,92.6532745361328,0.0,1.46000003814697,64.0,55.9748344421387,0.168136090040207,4.0,4.13465261459351,7.0,1.0,0.0,6.125,7.50992298126221,0.0,3.11111116409302,2.0,1.79999995231628,0.553078711032867,0.20412415266037,0.0,0.0,0.0,0.400000005960464,3.0,0.0,4.0,6.01165914535522,3.0,0.0,9.85443305969238,34.0,6.125,9.5781946182251,3.11111111111111,2.0,10.5505771636963,1.0,1.8,0.0,0.492799282073975,0.0,8.35654258728027,299.339477539062,0.0,0.0,0.0,0.594861328601837,4.02417182922363,0.0,0.25,0.0,0.492799282073975,0.0,315.014465332031,1.15470051765442,8.0,0.379179000854492,0.0,8.0,353.282562255859,17.0,,239.568893432617,44.7000007629395,0.0,323.6943359375,72.6786575317383,0.0,,0.0,0.0,0.134822562336922,12.1168632507324,0.102062076330185,15.9949169158936,-0.061790119856596,-0.030154749751091,0.0,0.0721687823534012,0.0311528146266937,209.836639404297,-0.0345791764557362,204.290649414062,11.8999996185303,0.541264414787292,23.3567008972168,1.0,0.0895136818289757,1.48460173606873,0.0539,0.0,0.0,0.0,0.0,0.0,0.0,273.996063232422,0.666666686534882,0.0,0.0,4.63110256195068,165.529876708984,0.042764775454998,1.0,17.1431369781494,12.2270746231079,2.72213649749756,0.0,0.0,0.182246178388596,1.78531277179718,0.0,0.0,1.0,64.1594314575195,0.178445711731911,1.20885801315308,0.0,-38.7607841491699,0.519933938980103,0.128867506980896,0.734680831432343,-11.1296262741089,0.446945697069168,0.237948834896088,0.0788675099611282,8.0,0.0,0.0,1.0,0.020412415266037,0.0,21.6958637237549,49.28,0.124045446515083,0.202220171689987,8.0,-13.1071720123291,0.738615930080414,0.0,-0.642000019550323,0.0,0.957235217094421,4.0,-3.76354432106018,1.0,0.0,1.0,60.0,0.0559016987681389,0.025000000372529,0.0,-0.313761293888092,4.0,,26.4268,34.0,0.0,0.0,5.81999111175537,0.0,1.0,3.9318516254425
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,3.87279200553894,0.0,3.34077429771423,5.80487155914307,2.86036610603333,0.0,1.81676292419434,0.0,3.33466005325317,8.60813617706299,2.0,1.33160018920898,42.771598815918,14.1982984542847,2.44891047477722,0.0,135.532997131348,0.504473328590393,6.0,0.0680413842201233,5.0,5.80192375183105,0.0,0.0,0.436283886432648,0.355648905038834,41.2628555297852,-0.360765278339386,1.65096366405487,0.0,0.0,0.0,-0.0669857412576675,5.85380077362061,0.0,0.0,0.0277777779847383,0.364190459251404,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.386880993843079,0.0,0.0,0.0,0.0,0.0,184.029998779297,0.563716113567352,8.0,0.0,0.466139584779739,6.0,0.0,-0.621299982070923,0.0,0.0525687262415886,0.0,0.0,0.0,0.0,65.3796691894531,0.0,1.78999996185303,84.0,54.0627632141113,0.00261615868657827,0.0,6.0969090461731,10.0,0.0,0.0,7.11111116409302,7.45477485656738,0.0,2.72222232818604,0.0,1.70414197444916,0.60877937078476,0.760079681873322,0.0,0.0,0.0,0.400000005960464,2.0,0.16666667163372,0.0,8.2691822052002,2.0,0.0,17.4327297210693,42.0,7.11111111111111,11.2841081619263,2.72222222222222,2.0,16.5682163238525,2.0,1.70414201183432,0.0,1.47827804088593,0.0,14.9282035827637,496.256896972656,0.0,0.0,0.0,1.55802857875824,8.72638034820557,6.0,0.0,0.0,2.07593297958374,0.0,538.678894042969,0.0,9.0,0.42187163233757,0.0,9.0,672.976928710938,16.0,0.0,512.916015625,52.0400009155273,0.0,299.295166015625,180.876937866211,0.0,1.0,0.0,0.0,0.0605827607214451,6.75244903564453,0.0680413842201233,34.9688529968262,-0.0120040671899915,-0.0129032032564282,3.0,0.20412415266037,-0.00937795545905828,43.3980598449707,-0.00886305514723063,281.609100341797,11.9935512542725,0.576739251613617,40.7152328491211,0.0,0.181634157896042,1.48197734355927,1.5044,1.0,0.0,0.0,0.0,0.0,3.0,191.978042602539,0.666666686534882,0.0,0.0,5.5206446647644,158.747589111328,0.121162481606007,0.0,19.607551574707,17.902702331543,2.88233089447021,0.333333343267441,0.0,0.48582935333252,2.20967483520508,0.0,0.0,0.0,148.579986572266,0.461769163608551,1.28393113613129,0.0,-122.861518859863,0.518357038497925,0.50458174943924,0.726155757904053,-22.8125324249268,0.444296807050705,0.386013686656952,0.13738726079464,9.0,1.65096366405487,0.0,0.0,0.00801875349134207,0.0,50.6001091003418,52.04,0.0744823962450027,0.150138646364212,9.0,-41.8414764404297,0.0151864644140005,0.0,0.409000009298325,0.0,0.878837525844574,4.16992521286011,-7.76899147033691,0.0,0.0,2.0,67.0,0.0240562614053488,0.0550550147891045,0.0,-0.334154278039932,4.0,0.0,40.2768,42.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,4.59480619430542,0.0,7.21065950393677,9.39427661895752,3.48938250541687,0.0,2.20015907287598,0.0,1.63994324207306,8.66844463348389,0.0,1.70750749111176,53.2535018920898,31.1120929718018,1.77345192432404,0.0,152.111996650696,0.857710719108582,6.0,0.504431009292603,8.0,3.18645310401917,0.0,0.0,0.292009294033051,0.259272485971451,0.0,-0.192152470350266,9.56307411193848,0.0,1.0,0.0,-0.0259795654565096,4.44554471969604,0.333333333333333,0.0,0.0,0.251741081476212,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.326709777116776,0.0,0.0,0.0,0.0,0.0,444.029998779297,0.707990705966949,6.0,0.0,0.465882986783981,6.0,0.0,1.46350002288818,0.0,0.0337568074464798,0.0,0.0,0.0,1.0,108.820343017578,0.0,2.11999988555908,226.0,71.6076431274414,0.0436611585319042,1.0,5.18852472305298,12.0,1.0,0.0,10.0833330154419,1.14923000335693,0.0,5.61224508285522,6.0,4.0,0.730044305324554,0.492799282073975,0.0,0.0,0.0,0.5,3.0,0.0,2.0,16.4727249145508,3.0,0.0,13.4944448471069,52.0,10.0833333333333,13.2458248138428,5.61224489795918,1.0,15.0520219802856,0.0,4.0,0.0,0.925812005996704,0.0,12.9965543746948,561.208374023438,0.0,1.55299711227417,0.0,0.91561895608902,8.83064746856689,6.0,0.0,0.25,0.977640509605408,0.0,596.182495117188,1.0,12.0,0.188780039548874,0.0,12.0,691.960754394531,24.0,,571.095458984375,32.6699981689453,0.0,392.0498046875,378.933258056641,0.0,,0.0,0.0,0.0649356469511986,14.7364835739136,0.102062076330185,16.0168170928955,-0.0352137945592403,0.0282875541597605,1.0,0.0721687823534012,-0.020195335149765,163.085433959961,-0.00795106776058674,257.982696533203,11.9989995956421,0.487936735153198,23.4196338653564,1.0,0.32566910982132,1.37626159191132,1.8423,0.0,0.0,0.0,0.0,0.0,5.0,277.567626953125,1.0,0.0,0.0,7.10364055633545,182.649337768555,0.0,0.0,26.8435153961182,13.2343502044678,3.91025257110596,0.0,0.0,0.377151131629944,2.69850420951843,0.0,0.0,0.0,114.48218536377,0.342168807983398,1.70629465579987,0.0,-75.3333435058594,0.56161504983902,0.321392446756363,0.976404905319214,-10.1852836608887,0.649025022983551,2.14183235168457,0.275388777256012,12.0,0.0,0.0,0.0,0.132806643843651,0.0,44.8827209472656,32.67,0.173580422997475,0.094676397740841,12.0,-29.5344219207764,0.41016498208046,0.0,1.39699995517731,2.0,1.0,4.58496236801147,-3.99313855171204,4.0,0.0,0.0,148.0,0.0320750139653683,0.0226804614067078,0.0,-0.275300800800323,7.0,,48.571,52.0,0.0,1.0,8.81155490875244,0.0,4.0,5.8256983757019
-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%2C3-4H2,8.34166049957275,0.0,9.18629169464111,11.7811079025269,6.90099382400513,0.0,4.82265472412109,0.0,0.0,14.4949722290039,0.0,4.03859043121338,77.7978973388672,48.729133605957,1.92678606510162,1.0,339.993993759155,2.42504143714905,0.0,1.55934536457062,8.0,6.02031230926514,0.0,1.0,0.607453286647797,2.80946946144104,76.3759307861328,-0.870475947856903,3.96540641784668,0.454568654298782,0.0,0.0,-0.0887386575341225,6.99928522109985,0.157894736842105,0.0,1.65731203556061,0.194431900978088,2.0,0.0,0.730296730995178,0.584445416927338,0.0,0.0,2.0,0.353316783905029,0.0,0.0,0.0,0.0,0.0,478.079986572266,0.392546683549881,5.0,0.0,0.562516391277313,0.0,0.0,2.72370004653931,0.0,0.0226216930896044,0.0,3.0,0.0,1.0,105.55500793457,2.0,1.67999994754791,567.0,151.259521484375,0.0567034818232059,2.0,6.08292722702026,30.0,2.0,0.0,14.4099721908569,5.37108373641968,0.0,5.17479181289673,7.0,2.65927982330322,0.933929324150085,2.13230037689209,0.0,0.0,0.20412415266037,0.5,4.0,1.06674861907959,2.0,25.1238861083984,4.0,0.20412415266037,56.8876953125,96.0,14.409972299169,31.5867538452148,5.17479191438763,3.0,73.2724914550781,0.0,2.65927977839335,0.0,5.07260036468506,0.0,90.4400482177734,1708.55078125,0.0,0.0,0.0,5.97718906402588,42.1304550170898,0.0,0.0,0.0,8.53145694732666,0.0,2025.01196289062,0.0,19.0,0.163548812270164,0.0,18.0,2885.89379882812,27.0,0.0,2677.8310546875,62.6800003051758,0.0,442.177795410156,2071.3046875,0.0,4.0,0.0641500279307365,0.0,0.508817732334137,17.6948623657227,0.347716152667999,34.9720077514648,-0.194331899285316,-0.0395347066223621,0.0,0.615596115589142,-0.0138863427564502,-111.440620422363,0.00565024605020881,743.08349609375,11.9985313415527,0.534293353557587,57.7463226318359,0.0,0.334810793399811,1.40796518325806,3.4588,4.0,0.25,0.0,0.0,0.0,0.0,203.556549072266,1.0,0.0,0.0,12.8249940872192,291.694976806641,0.147286430001259,1.0,37.9251365661621,11.7305631637573,7.62444305419922,0.0,0.0,5.94472932815552,8.20241355895996,0.0,2.0,0.0,314.997161865234,5.07513189315796,6.16645097732544,0.0,-451.388519287109,0.520355045795441,5.51774215698242,3.44831490516663,-46.0157623291016,2.69017839431763,7.41854190826416,1.70590054988861,19.0,4.4615421295166,0.0,0.0,1.16393792629242,1.85053586959839,163.342956542969,62.68,0.269728600978851,0.188113421201706,19.0,-234.069198608398,0.668029844760895,0.0,2.76999998092651,2.0,0.852713584899902,5.16992521286011,-23.861644744873,3.0,0.0372678004205227,0.0,235.0,0.184332758188248,0.278502225875854,2.0,-0.279619425535202,7.0,0.0,72.5092,96.0,0.0,0.0,13.4996356964111,2.0,3.0,8.34304141998291
-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%2C15-18H2,9.09147071838379,0.0,7.81339836120605,12.6377115249634,8.100341796875,0.0,7.3269305229187,0.0,1.90398037433624,10.8376989364624,4.0,6.19129323959351,81.9224014282227,54.7268295288086,4.71863603591919,0.0,256.17999458313,3.77655386924744,12.0,2.81698250770569,7.0,5.89768743515015,0.0,0.0,0.340834885835648,0.685395419597626,160.32844543457,-0.664714694023132,1.72610878944397,0.0,0.0,0.0,-0.0807600766420364,12.835376739502,0.0,0.0,0.165614366531372,0.154761627316475,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.451051265001297,0.0,0.0,0.0,0.0,0.0,776.059997558594,0.659165143966675,20.0,0.0,1.2855396270752,12.0,0.0,-3.28999996185303,0.0,0.0647010803222656,0.0,0.0,0.0,0.0,250.499252319336,0.0,2.33999991416931,670.0,488.537231445312,0.00836207810789347,0.0,24.5880317687988,41.0,2.0,0.0,14.9173555374146,3.15876746177673,0.0,5.32525968551636,0.0,2.20320010185242,0.664173722267151,1.77215361595154,0.0,0.0,0.0,0.428571432828903,6.0,0.64494389295578,0.0,38.1929359436035,6.0,0.0,22.9888896942139,112.0,14.9173553719008,23.3289241790771,5.32525951557093,6.0,36.6578483581543,4.0,2.2032,0.0,4.61717653274536,0.0,45.6509590148926,1508.57116699219,0.0,0.0,0.0,8.6706075668335,47.5290069580078,12.0,0.0,0.0,14.3914127349854,0.0,1856.923828125,0.0,22.0,0.37337738275528,0.0,20.0,2829.77001953125,32.0,0.0,3168.52270507812,138.220001220703,0.0,456.133270263672,2699.17749023438,0.0,0.0,0.0,0.0,0.319388926029205,12.3944835662842,0.148148149251938,15.9959259033203,-0.0702592208981514,0.0397100225090981,8.0,0.510129749774933,-0.111594177782536,196.238403320312,-0.188921749591827,1202.25708007812,11.8999996185303,0.567382097244263,89.6712341308594,0.0,0.213695392012596,1.60215020179749,0.790800000000001,0.0,0.200000002980232,0.0,0.0,0.0,4.0,406.350067138672,0.75,0.0,0.0,10.4352989196777,792.485961914062,0.260078519582748,0.0,38.6455154418945,39.8857421875,5.88431596755981,1.00943446159363,0.0,1.49564480781555,4.64628219604492,0.0,2.0,0.0,210.11164855957,2.1728196144104,3.44784903526306,0.0,-409.771148681641,0.583716809749603,2.8526816368103,2.49830198287964,-49.7854957580566,1.74880015850067,10.8240995407104,0.963543474674225,22.0,20.4354267120361,0.0,0.0,0.568590462207794,0.0,129.525787353516,138.22,0.248650923371315,0.101241655647755,22.0,-252.60823059082,0.105677530169487,0.0,-1.60000002384186,0.0,0.739921510219574,5.32192802429199,-30.6908512115479,0.0,0.0,4.0,250.0,0.0572916679084301,0.13378694653511,0.0,-0.302824527025223,6.0,0.0,77.3986,112.0,0.0,4.0,14.6019296646118,0.0,0.0,9.43042850494385
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,4.09142303466797,2.0,3.04956126213074,5.74765634536743,3.10194778442383,0.0,2.08992266654968,0.0,5.73542451858521,11.7190961837769,0.0,1.28006839752197,45.0453987121582,21.0683002471924,1.61071789264679,0.0,246.966996192932,0.835406422615051,0.0,0.136082768440247,6.0,4.20426750183105,0.0,0.0,0.386459350585938,1.01856088638306,94.365333557129,-0.467325061559677,0.5,0.0,1.0,0.0,-0.0775830298662186,2.94168281555176,0.2,0.0,0.140859037637711,0.324988603591919,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.504769206047058,0.0,0.0,0.0,0.0,0.0,351.040008544922,0.613540649414062,0.0,1.0,0.741922616958618,0.0,0.0,0.757499992847443,0.0,0.0469124093651772,0.0,3.0,0.0,0.0,86.3843307495117,0.0,1.67999994754791,121.0,104.460052490234,0.189186230301857,4.0,6.60509967803955,10.0,0.0,0.0,8.10000038146973,11.2914743423462,0.0,3.40828394889832,3.0,1.99111115932465,0.485542684793472,0.70412415266037,0.0,0.5,0.0,0.5,3.0,0.16666667163372,2.0,9.97946548461914,3.0,0.0,122.962066650391,46.0,8.1,21.2263793945312,3.40828402366864,3.0,34.8988609313965,1.0,1.99111111111111,0.0,1.4851268529892,0.0,38.2523918151855,649.232971191406,1.0,0.447213590145111,0.0,1.58329737186432,27.2384014129639,0.0,0.0,1.5,1.59039437770844,0.0,689.927185058594,0.0,10.0,0.280239075422287,0.0,10.0,836.4453125,21.0,1.0,590.442687988281,38.689998626709,0.0,280.863159179688,391.256774902344,0.0,0.0,0.117851130664349,0.0,0.448450475931168,19.4472770690918,0.151374712586403,126.904472351074,-0.232230767607689,-0.0793997123837471,0.0,0.267528623342514,0.088327907025814,85.2073822021484,0.0226432234048843,453.744201660156,11.9963550567627,0.551641523838043,46.7142372131348,0.0,0.147931024432182,1.66510152816772,0.5437,1.0,0.0,0.577350258827209,0.0,0.0,0.0,230.21794128418,1.0,1.0,0.0,7.94543743133545,278.390502929688,0.251487672328949,1.0,25.6507225036621,17.6028728485107,4.50303983688354,0.0,0.0,1.12669742107391,4.28472709655762,0.0,0.0,0.0,145.010559082031,0.96075040102005,1.93882322311401,0.0,-175.35368347168,0.608690738677979,1.11569237709045,1.18412029743195,-29.1113624572754,0.802286446094513,0.57380622625351,0.429510623216629,10.0,1.65096366405487,0.0,0.0,0.0621117502450943,0.0,54.4120941162109,38.69,0.170067086815834,0.173536017537117,10.0,-65.7976989746094,1.08737742900848,0.0,0.722000002861023,2.0,0.748512327671051,4.32192802429199,-10.9234132766724,2.0,0.039283711463213,1.0,89.0,0.050458237528801,0.108646027743816,0.0,-0.417714297771454,5.0,0.0,45.1808,46.0,0.0,0.0,7.56047773361206,0.0,2.0,4.73638200759888
-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%2C1H3,8.04429340362549,0.0,13.1078214645386,15.6340713500977,7.00023889541626,0.0,5.66181039810181,0.0,5.2889986038208,10.1284475326538,0.0,4.6181435585022,76.3904037475586,63.5439109802246,2.00250911712646,0.0,226.169994354248,3.27479839324951,12.0,2.62443423271179,9.0,4.40842008590698,0.0,0.0,0.413260966539383,0.564284384250641,87.9644470214844,-0.470738768577576,9.72837352752686,0.0,1.0,0.0,-0.0439642928540707,17.9952964782715,0.1,0.0,0.116837978363037,0.264260560274124,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.189558073878288,0.0,0.0,0.0,0.0,0.0,783.030029296875,0.586739063262939,16.0,1.0,0.668344795703888,12.0,0.0,0.948599994182587,0.0,0.0389060638844967,0.0,0.0,0.0,1.0,187.252380371094,1.0,2.77999997138977,590.0,213.296112060547,0.0334999412298203,1.0,12.4165134429932,29.0,1.0,0.0,13.0050001144409,5.26808834075928,0.0,5.17479181289673,5.0,2.40000009536743,0.839925944805145,1.29794895648956,0.0,0.0,0.0,0.444444447755814,2.0,0.480313450098038,1.0,34.1624221801758,3.0,0.0,19.9089260101318,98.0,13.005,21.2179279327393,5.17479191438763,1.0,31.0482978820801,0.0,2.4,0.0,3.42143082618713,1.0,31.4352073669434,1214.70654296875,1.0,1.26940941810608,0.0,5.02519607543945,24.660737991333,12.0,0.0,1.4816472530365,6.83550786972046,0.0,1457.87768554688,0.0,20.0,0.128086224198341,0.0,18.0,2120.61108398438,31.0,0.0,1998.58044433594,40.5400009155273,0.0,476.961059570312,1520.55810546875,0.0,0.0,0.078567422926426,0.0,0.167921483516693,15.8296909332275,0.37359693646431,15.9959230422974,-0.0559106990695,-0.0341699831187725,5.0,0.619346439838409,0.0136532988399267,98.002197265625,-0.0104576088488102,643.497375488281,11.8500003814697,0.451553165912628,46.8155784606934,0.0,0.378810375928879,1.17967283725739,3.1085,0.0,0.333333343267441,0.0,0.0,0.0,7.0,331.463836669922,0.800000011920929,0.0,0.0,10.0512342453003,377.565032958984,0.155709818005562,0.0,37.7723083496094,21.9790287017822,5.87382888793945,0.0,0.0,1.22168064117432,4.50619506835938,0.0,1.0,0.0,233.461654663086,1.7175041437149,3.32010507583618,0.0,-265.932342529297,0.538561582565308,1.9637246131897,2.44508051872253,-24.8365497589111,1.68647444248199,0.899841964244843,1.01064896583557,20.0,5.9316611289978,0.0,0.0,0.663553297519684,0.0,131.888442993164,43.37,0.227203205227852,0.209171205759048,20.0,-150.231948852539,0.523740470409393,0.0,1.75199997425079,2.0,0.8442901968956,5.16992521286011,-14.030800819397,2.0,0.0441941730678082,1.0,276.0,0.153896108269691,0.218667790293694,0.0,-0.301107108592987,8.0,0.0,71.211,98.0,0.0,4.0,12.6983060836792,0.0,2.0,8.66470336914062
-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%2C1-4H3,10.5544385910034,2.0,22.6320171356201,29.753978729248,8.48372745513916,0.0,6.11735105514526,0.0,0.133787423372269,9.83025169372559,0.0,4.73459577560425,106.09700012207,399.522155761719,5.52421092987061,0.0,352.259990692139,2.94688487052917,6.0,1.70861983299255,17.0,5.07698106765747,2.0,0.0,0.176405936479568,0.635919213294983,56.3746757507324,-0.365760058164597,16.3074645996094,0.0,4.0,0.0,-0.0244379080832005,19.6782150268555,0.571428571428571,0.0,0.0448895953595638,0.150228843092918,4.0,0.0,0.0,0.0,0.0,0.0,8.0,0.434010058641434,0.0,0.0,0.0,0.0,0.0,3600.0400390625,0.823594093322754,12.0,0.0,1.70763981342316,6.0,0.0,-0.770600020885468,0.0,0.027457082644105,0.0,2.0,0.0,0.0,525.487182617188,2.0,3.66000008583069,2388.0,1089.54516601562,0.0536987781524658,6.0,17.5187587738037,38.0,2.0,0.0,26.0357151031494,0.513401627540588,0.0,15.7889270782471,11.0,10.053539276123,0.94630342721939,1.15181839466095,0.0,0.200000002980232,0.0,0.470588237047195,4.0,0.248005643486977,10.0,170.010711669922,4.0,0.0,31.0978755950928,124.0,26.0357142857143,29.9925518035889,15.7889273356401,4.0,37.5414886474609,0.0,10.0535395597858,0.544508993625641,2.93108129501343,0.0,42.6492881774902,1593.48608398438,0.0,8.30852031707764,0.0,4.20715475082397,43.9776573181152,6.0,0.0,3.53208184242249,5.50676584243774,0.0,1729.32397460938,0.0,28.0,0.185662925243378,0.0,28.0,2116.28857421875,66.0,0.0,2239.41625976562,52.5999984741211,0.0,742.400329589844,2128.32373046875,0.0,0.0,0.0,0.0,0.544975399971008,47.289867401123,0.0833333358168602,15.9979391098022,-0.3643958568573,0.196051120758057,2.0,0.096225045621395,-0.035453774034977,516.957702636719,-0.322182655334473,1656.18005371094,11.8900003433228,0.33144548535347,41.4524230957031,0.0,0.320478707551956,1.31491219997406,6.43300000000001,0.0,0.200000002980232,1.26491105556488,12.0,0.0,4.0,657.866333007812,0.888888895511627,0.0,0.0,18.1681632995605,1364.02001953125,0.0705764144659042,0.0,70.7861328125,21.9320316314697,10.9991140365601,0.0,0.0,1.36898148059845,7.57551145553589,0.0,2.0,0.0,140.908645629883,1.51242673397064,5.35370397567749,0.0,-292.159973144531,0.549456655979156,1.42923772335052,3.17791032791138,-19.5203895568848,2.07339024543762,0.59382438659668,1.06930863857269,28.0,5.00828838348389,0.0,0.0,0.457961708307266,0.0,112.554313659668,52.6,0.295188248157501,0.141805157065392,28.0,-233.370101928711,1.59775233268738,0.0,7.65399980545044,7.0,0.929423570632935,5.80735492706299,-15.592399597168,16.0,0.0,0.0,690.0,0.0277777779847383,0.0277777779847383,0.0,-0.312484472990036,16.0,0.0,113.619,124.0,0.0,2.0,20.777811050415,2.0,16.0,13.5656108856201
-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%29,5.86735773086548,0.0,8.92204475402832,11.6605806350708,4.88631916046143,0.0,3.66984391212463,0.0,2.24793720245361,10.5310735702515,2.0,2.75011658668518,64.4610977172852,54.4697303771973,1.52051162719727,1.0,196.193998336792,1.85044085979462,6.0,0.997713088989258,9.0,5.46138477325439,0.0,0.0,0.335901111364365,0.471288859844208,66.9453735351562,-0.484520047903061,4.25141477584839,0.0,0.0,0.0,-0.0562401935458183,9.28654956817627,0.133333333333333,0.0,0.0340206921100616,0.209673345088959,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.468987941741943,0.0,0.0,0.0,0.0,0.0,659.049987792969,0.664098918437958,7.0,0.0,0.957928478717804,11.0,0.0,-0.155000001192093,0.0,0.0608230642974377,0.0,2.0,0.0,0.0,130.698226928711,0.0,1.89999997615814,316.0,188.525466918945,0.104456521570683,1.0,11.9703054428101,17.0,0.0,0.0,10.5155553817749,4.95266246795654,0.0,4.67999982833862,2.0,2.53439998626709,0.613473117351532,0.826132595539093,0.0,0.0,0.0,0.444444447755814,4.0,0.0833333358168602,1.0,26.2853546142578,5.0,0.0,21.5677051544189,70.0,10.5155555555556,19.3642997741699,4.68,4.0,27.0876274108887,3.0,2.5344,0.0,1.79574406147003,0.0,22.1403484344482,1016.06811523438,1.0,0.0,0.0,2.40597558021545,17.3366813659668,6.0,0.5,0.0,2.81221532821655,0.0,1159.12255859375,0.0,15.0,0.130397588014603,0.0,14.0,1536.21325683594,28.0,0.0,1226.01843261719,105.199996948242,0.0,376.68212890625,940.0625,0.0,0.0,0.117851130664349,0.0,0.133217498660088,16.2648983001709,0.234708055853844,31.9720726013184,-0.104584738612175,0.0515047647058964,2.0,0.359116762876511,-0.00813751015812159,145.597564697266,0.00181239494122565,639.909851074219,11.8500003814697,0.488263219594955,51.9324798583984,0.0,0.323859423398972,1.47155463695526,1.6779,0.0,0.0,0.0,0.0,0.0,4.0,294.612548828125,0.800000011920929,0.0,0.0,8.5506534576416,424.963409423828,0.150904476642609,1.0,32.4751014709473,26.9827842712402,5.53479862213135,0.111111111938953,0.0,0.96927696466446,4.40403032302856,1.15470051765442,0.0,2.0,149.01496887207,1.34551644325256,3.40361046791077,0.0,-214.946426391602,0.51430344581604,1.3109050989151,2.51868653297424,-24.9496974945068,1.50659394264221,0.0240250006318092,0.904206097126007,15.0,2.18224716186523,0.0,0.0,0.471527725458145,0.0,66.1071395874023,105.2,0.119251184165478,0.0993306338787079,15.0,-95.3561401367188,1.21802365779877,0.0,-0.528999984264374,0.0,0.849095523357391,4.80735492706299,-11.0683717727661,2.0,0.144337564706802,4.0,199.0,0.172115340828896,0.193159401416779,0.0,-0.302564024925232,8.0,0.0,59.7725,70.0,0.0,1.0,9.96625518798828,0.0,2.0,6.79202508926392
-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%29,10.2978897094727,2.0,19.9727172851562,24.2352390289307,9.13009738922119,1.0,7.33065891265869,0.0,0.0,11.8265419006348,0.0,5.54295110702515,102.843399047852,199.418807983398,2.62989091873169,0.0,326.271994590759,3.82479858398438,12.0,2.61286687850952,13.0,4.86896228790283,0.0,0.0,0.213083893060684,0.881479382514954,92.953483581543,-0.402315229177475,2.40337419509888,0.0,4.0,0.0,-0.0402689315378666,11.2818155288696,0.192307692307692,0.0,0.151469692587852,0.184827923774719,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.382911324501038,0.0,1.0,0.0,0.0,0.0,1657.06994628906,0.786916136741638,9.0,0.0,1.48574495315552,16.0,0.0,0.228000000119209,0.0,0.0447136126458645,0.0,1.0,0.0,0.0,394.056213378906,1.0,2.55999994277954,1419.0,744.001892089844,0.0673660412430763,3.0,22.3907947540283,39.0,1.0,0.0,18.7810649871826,3.9372398853302,0.0,8.13148307800293,3.0,4.06559991836548,0.897500991821289,1.67072820663452,0.0,0.090909093618393,0.0,0.461538463830948,5.0,0.472201973199844,1.0,89.4278106689453,5.0,0.0,33.5311241149902,126.0,18.7810650887574,34.2214508056641,8.13148283418554,4.0,46.4125518798828,1.0,4.0656,0.855542063713074,4.33941173553467,0.0,51.0500640869141,1831.62060546875,1.0,3.27204895019531,0.0,6.55996513366699,45.5007095336914,12.0,0.814325273036957,6.7122049331665,8.71617889404297,0.0,2151.85913085938,0.0,26.0,0.108515158295631,0.0,24.0,3052.03735351562,45.0,0.0,3004.08813476562,93.4100036621094,0.0,614.690612792969,2507.6748046875,0.0,0.0,0.096225045621395,0.0,0.588057518005371,33.8073463439941,0.315235257148743,31.9720726013184,-0.277344197034836,-0.0490234531462193,7.0,0.642931520938873,-0.0712273344397545,406.068969726562,0.132629066705704,1336.07458496094,11.8900003433228,0.499102771282196,60.137393951416,0.0,0.368089109659195,1.45726895332336,3.7654,0.0,0.0,0.308606714010239,0.0,0.0,4.0,556.856506347656,0.857142865657806,0.0,0.0,14.632926940918,1051.37866210938,0.13135626912117,2.0,52.5286521911621,31.6413230895996,8.38192462921143,0.0,0.0,1.83377695083618,6.5065655708313,0.0,0.0,2.0,150.787551879883,2.49008822441101,4.83308792114258,0.0,-284.695983886719,0.575254797935486,2.80936861038208,3.47943186759949,-28.496072769165,2.28589010238647,0.0519840009510517,1.43611574172974,26.0,7.65446805953979,0.0,0.0,0.88162910938263,0.0,106.703918457031,96.31,0.144396513700485,0.0763495489954948,26.0,-201.463424682617,1.6326322555542,0.0,-0.0810000002384186,0.0,0.868643760681152,5.58496236801147,-20.1650772094727,5.0,0.0360843911767006,2.0,513.0,0.113149493932724,0.189652025699615,0.0,-0.349710166454315,12.0,0.0,93.1562,126.0,0.0,2.0,17.267219543457,0.0,5.0,11.5284070968628
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.70710676908493,0.0,0.735889971256256,1.47549772262573,0.0,0.0,0.0,0.0,16.6975288391113,4.49873495101929,0.0,0.0,11.5198001861572,2.2540123462677,0.412380516529083,0.0,66.4619979858398,0.0,0.0,0.0,2.0,2.91849851608276,0.0,0.0,0.604390025138855,0.0,49.3738594055176,-0.219006448984146,0.0,0.0,0.0,0.0,-0.102571479976177,0.0,0.0,0.0,0.0,0.623035907745361,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,10.0200004577637,0.395609974861145,0.0,0.0,0.143353015184402,0.0,0.0,0.774999976158142,0.0,0.0491720587015152,0.0,0.0,0.0,0.0,19.1425685882568,0.0,1.35000002384186,4.0,6.93649101257324,0.221774101257324,0.0,2.37931180000305,0.0,0.0,0.0,3.0,30.7616882324219,0.0,2.0,3.0,0.0,0.441765785217285,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.679212033748627,0.0,0.0,12.2147979736328,6.0,3.0,4.533522605896,2.0,0.0,4.66901445388794,0.0,0.0,0.0,0.0,0.0,0.0,44.1005363464355,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,30.7144584655762,0.0,2.0,0.279485702514648,0.0,3.0,11.5047273635864,5.0,0.0,0.0,0.0,0.0,170.597671508789,0.0,0.0,1.0,0.0,0.0,0.161535024642944,3.80941390991211,0.0,34.9693794250488,-0.105048194527626,0.0242806822061539,0.0,0.0,0.0,-45.925666809082,0.0,79.7087707519531,11.999472618103,0.466689437627792,33.3792610168457,0.0,0.12405513972044,1.20232784748077,1.1522,2.0,0.0,0.0,0.0,0.0,0.0,87.022933959961,1.0,0.0,0.0,2.21896457672119,31.5335845947266,0.224455669522285,0.0,5.83058595657349,10.8164529800415,1.06904494762421,0.0,0.0,0.0,0.303045749664307,0.0,0.0,0.0,132.948608398438,0.0,0.0,0.0,-48.1751861572266,0.335638403892517,0.0,0.0,-22.5628070831299,0.0,0.600624978542328,0.0,2.0,0.0,0.0,0.0,0.0,0.0,29.2449073791504,0.0,0.222844421863556,0.522070586681366,2.0,-10.5971689224243,0.327227175235748,0.0,1.38199996948242,0.0,0.775544345378876,2.58496260643005,-4.96317529678345,0.0,0.0,0.0,6.0,0.0,0.0,0.0,-0.225774377584457,1.0,0.0,11.828,6.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986
-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%2C2H3,10.2627420425415,0.0,9.02584075927734,13.0167751312256,9.7725429534912,0.0,8.03020572662354,1.0,3.1936469078064,12.0185880661011,0.0,6.55419063568115,88.3620986938477,85.2827758789062,2.6010959148407,0.0,272.217992782593,5.0547513961792,6.0,3.95161271095276,11.0,5.04074144363403,0.0,2.0,0.258372515439987,1.56142044067383,95.081153869629,-0.379641771316528,12.3649597167969,0.141590550541878,1.0,1.0,-0.0467959716916084,21.3989067077637,0.0,0.0,0.726252615451813,0.256248772144318,4.0,0.0,6.78693008422852,0.199757739901543,0.0,0.0,6.0,0.349053055047989,0.0,0.0,1.0,0.0,0.0,1939.02001953125,0.741627514362335,7.0,2.0,1.08971643447876,6.0,0.0,1.51349997520447,0.0,0.0481246449053288,0.0,3.0,1.0,0.0,217.43132019043,0.0,3.44000005722046,941.0,319.484497070312,0.106772899627686,1.0,14.1092462539673,46.0,0.0,1.0,15.5232000350952,4.53915309906006,1.0,5.25,2.0,2.11111116409302,0.850805461406708,2.3372950553894,0.0,0.0,0.227062076330185,0.454545468091965,2.0,1.22124040126801,6.0,39.636646270752,2.0,0.448623448610306,23.5489387512207,130.0,15.5232,25.6641845703125,5.25,1.0,41.6604614257812,2.0,2.11111111111111,0.25,6.61532211303711,0.0,48.3246421813965,1874.59851074219,2.0,4.58493947982788,0.0,10.8521718978882,37.328369140625,6.0,0.0,2.30957436561584,14.6849966049194,0.0,2345.3486328125,0.0,25.0,0.199826449155807,2.14913988113403,22.0,3711.65356445312,46.0,0.0,3939.37255859375,40.4599990844727,0.0,446.381042480469,3001.29565429688,0.0,0.0,0.0721687823534012,1.0,0.14064534008503,26.236967086792,0.459775775671005,15.995924949646,-0.0505571849644184,-0.0219985377043486,3.0,1.06862235069275,0.00659458059817553,261.664306640625,0.0084612900391221,795.601928710938,11.8900003433228,0.524933218955994,51.3959274291992,0.0,0.270050495862961,1.31339776515961,3.6126,0.0,0.100000001490116,0.0,4.0,0.0,3.0,401.563262939453,0.833333313465118,1.0,0.0,13.1785202026367,590.040283203125,0.175600722432137,0.0,52.8070335388184,26.0576763153076,8.50334453582764,0.0,0.0,4.29852485656738,7.79806137084961,0.0,0.0,0.0,139.898956298828,7.0228099822998,7.10047435760498,0.0,-205.561676025391,0.439411550760269,9.25261974334717,5.82190704345703,-25.338249206543,4.50700235366821,2.29068231582642,3.24103736877441,25.0,6.63197565078735,0.0,0.0,2.38859844207764,3.32753610610962,75.7499923706055,40.46,0.131191223859787,0.14821857213974,25.0,-111.303871154785,1.3898389339447,0.0,3.49300003051758,2.0,0.824399292469025,5.45943164825439,-13.7197046279907,0.0,0.0721687823534012,2.0,399.0,0.347061187028885,0.712453961372375,0.0,-0.376630336046219,10.0,0.0,86.5066,130.0,0.0,2.0,15.5351696014404,4.0,0.0,10.4831123352051
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,4.5,0.0,1.53308212757111,3.56451725959778,2.25,0.0,0.0,0.0,0.0,12.6744661331177,0.0,0.0,41.8779983520508,9.29221057891846,1.01573896408081,0.0,236.739994049072,0.0,0.0,0.0,3.0,8.03598403930664,0.0,2.0,1.0,3.38643431663513,0.0,-0.662360489368439,0.0,0.728931486606598,0.0,0.0,-0.110393412411213,0.0,0.142857142857143,0.0,3.7193877696991,0.16666667163372,0.0,0.0,0.0,2.81159281730652,0.0,0.0,0.0,0.49996629357338,0.0,0.0,0.0,0.0,0.0,7.05999994277954,0.0,0.0,0.0,0.0,0.0,0.0,3.37639999389648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.01999998092651,58.0,0.0,0.284946382045746,2.0,0.0,9.0,0.0,0.0,8.0,8.48928165435791,0.0,1.75,8.0,2.22222232818604,0.592920899391174,2.5,0.0,0.0,0.5,0.333333343267441,0.0,2.25,0.0,4.1460394859314,0.0,1.5,54.2765197753906,38.0,8.0,18.7104244232178,1.75,0.0,69.986946105957,0.0,2.22222222222222,0.0,4.5,0.0,78.4147796630859,708.911071777344,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,771.783020019531,0.0,7.0,0.284958332777023,0.0,8.0,998.993408203125,8.0,0.0,581.665893554688,0.0,0.0,304.742858886719,0.0,0.0,6.0,0.0,1.0,0.292480915784836,2.51999998092651,0.0,34.9739570617676,-0.109680347144604,-0.146240457892418,0.0,0.0,0.109680347144604,-304.742858886719,0.0,201.849624633789,11.998706817627,0.500000417232513,33.6416053771973,0.0,0.0725714564323425,1.88402760028839,3.7268,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,7.80336046218872,0.0,0.0,0.0,16.6000003814697,0.0,3.65168023109436,0.0,0.0,6.56038331985474,5.55798292160034,0.0,0.0,0.0,304.742858886719,2.47959184646606,2.89285707473755,0.0,-201.849624633789,0.884060978889465,0.0,0.0,-33.6416053771973,0.0,11.4000768661499,0.0,7.0,0.0,0.0,0.0,0.0,0.0,92.8682174682617,0.0,0.357137441635132,0.5,7.0,-61.5122337341309,1.01569628715515,0.0,3.88199996948242,2.0,1.0,4.0,-10.2520389556885,1.0,0.0,0.0,34.0,0.0,0.0,0.0,-0.136371359229088,2.0,0.0,40.58,38.0,0.0,0.0,7.0,0.0,1.0,3.25
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,3.83817052841187,0.0,3.16936874389648,5.74754905700684,2.17532134056091,0.0,1.07868528366089,0.0,7.06853723526001,7.06697511672974,0.0,0.581224262714386,33.7461013793945,20.6441135406494,1.50980055332184,0.0,136.065997123718,0.485702246427536,0.0,0.16666667163372,7.0,3.1184720993042,0.0,0.0,0.309964329004288,0.205971077084541,114.885108947754,-0.285986185073853,2.38110160827637,0.0,1.0,0.0,-0.075319878757,1.65096366405487,0.555555555555556,0.0,0.0,0.359317004680634,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.413169264793396,0.0,0.0,0.0,0.0,0.0,271.049987792969,0.69003564119339,3.0,1.0,0.636656045913696,0.0,0.0,-0.492900013923645,0.0,0.0472869277000427,0.0,0.0,0.0,1.0,90.2811584472656,1.0,1.46000003814697,146.0,83.2972030639648,0.185884416103363,1.0,6.18680810928345,8.0,2.0,0.0,10.0,12.7911748886108,0.0,5.76000022888184,10.0,7.0,0.437176257371902,0.696923434734344,0.0,0.0,0.0,0.428571432828903,4.0,0.0,3.0,9.78424453735352,5.0,0.0,13.0433835983276,38.0,10.0,10.910008430481,5.76,3.0,12.4906749725342,0.0,7.0,0.0,0.78147441148758,1.0,9.660737991333,313.257110595703,1.0,1.04004192352295,0.0,0.55258584022522,7.32864665985107,0.0,0.0,0.200000002980232,0.34552201628685,0.0,309.374664306641,1.0,9.0,0.262685984373093,0.0,10.0,320.277740478516,20.0,,250.010055541992,69.9700012207031,0.0,246.826782226562,182.89128112793,0.0,0.0,0.0,0.0,0.254600375890732,13.5080699920654,0.0,16.0169315338135,-0.126329034566879,0.0493883118033409,0.0,0.0,-0.0204417463392019,137.476318359375,-0.0723515152931213,333.730651855469,11.9989995956421,0.517853379249573,44.3483390808105,1.0,0.163572207093239,1.49782061576843,-0.8703,0.0,0.650697648525238,0.0,0.0,0.0,0.0,249.594100952148,0.75,0.0,0.0,5.77945756912231,230.286056518555,0.317614942789078,0.0,20.0739307403564,17.1042442321777,2.92729997634888,0.0,0.0,0.203378573060036,1.96019756793976,0.0,1.0,0.0,112.117790222168,0.143810361623764,1.01174747943878,0.0,-103.444602966309,0.566798031330109,0.0786566063761711,0.499932050704956,-27.2440948486328,0.210909992456436,0.242950409650803,0.112309105694294,9.0,0.0,0.0,0.0,0.0123475287109613,0.0,40.5543365478516,72.8,0.25894421339035,0.280604749917984,9.0,-37.4171447753906,1.0683798789978,0.0,-0.377000004053116,4.0,0.6823850274086,4.32192802429199,-9.85451316833496,5.0,0.0,1.0,98.0,0.0,0.0,0.0,-0.331559538841248,6.0,,33.3525,38.0,0.0,0.0,7.98312759399414,0.0,5.0,4.66390228271484
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,3.23902487754822,,2.79102993011475,5.00473308563232,2.54033637046814,,1.50166130065918,0.0,9.45810222625732,6.95473098754883,,1.02437734603882,34.1668014526367,11.1832513809204,2.21370220184326,,104.063997268677,0.333333343267441,6.0,0.0833333358168602,4.0,4.70625352859497,0.0,0.0,0.438904255628586,0.129099443554878,146.625411987305,-0.391917139291763,3.96540641784668,0.0,0.0,0.0,-0.0990786254405975,4.29827976226807,0.0,,0.0166666675359011,0.400645881891251,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.153908848762512,,,0.0,0.0,,140.020004272461,0.561095714569092,8.0,,0.501027345657349,6.0,,0.277200013399124,,0.0664862468838692,,0.0,0.0,,62.6287117004395,0.0,1.89999997615814,60.0,55.9239616394043,1.66244802812798e-07,0.0,7.42110061645508,8.0,,2.0,6.125,13.246940612793,0.0,2.51999998092651,0.0,1.48760330677032,0.462202519178391,0.471404522657394,,0.0,0.0,0.25,2.0,0.16666667163372,0.0,6.1785135269165,2.0,0.0,9.54893779754639,36.0,6.125,8.66418361663818,2.52,0.0,11.3283681869507,2.0,1.48760330578512,0.0,1.13807117938995,0.0,10.1028366088867,310.432037353516,2.0,0.0,,1.04044008255005,2.66418385505676,6.0,0.0,0.0,1.13807117938995,0.0,331.359985351562,0.0,8.0,0.442321747541428,0.0,8.0,393.240386962891,14.0,,277.594329833984,40.4599990844727,0.0,187.46826171875,60.4979057312012,0.0,,0.0,0.0,0.121545106172562,6.559241771698,0.0833333358168602,15.9982585906982,-0.0249763056635857,-0.0598856881260872,2.0,0.16666667163372,0.0249763056635857,40.8234024047852,-0.000886865018401295,298.327087402344,11.9963550567627,0.584676504135132,55.3141746520996,,0.16825857758522,1.30256772041321,1.0978,0.0,0.333333343267441,0.0,0.0,,4.0,187.458541870117,0.333333343267441,0.0,,4.20382833480835,167.390060424805,0.438875168561935,0.0,16.164758682251,22.2126350402832,2.27456378936768,0.0,0.0,0.206806227564812,1.48871433734894,0.0,0.0,,146.635131835938,0.16243277490139,0.881731867790222,0.0,-130.937026977539,0.563982427120209,0.137870818376541,0.464163094758987,-33.1015434265137,0.259390205144882,0.076839841902256,0.0496903993189335,8.0,1.0,0.0,0.0,0.00555555569007993,0.0,48.9898719787598,40.46,0.126760989427567,0.244030743837357,8.0,-43.7452354431152,8.32010812246153e-07,0.0,1.08299994468689,0.0,0.561124861240387,4.0,-11.0590162277222,0.0,0.0,2.0,54.0,0.0277777779847383,0.0248451996594667,0.0,-0.382762879133224,3.0,,29.7716,36.0,,0.0,5.98312759399414,0.0,0.0,3.80453038215637
-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%2C1-5H3,11.7646322250366,2.0,9.72683334350586,17.3243465423584,10.2597179412842,0.0,7.22895383834839,0.0,0.0,10.6537790298462,0.0,4.14679431915283,99.7536010742188,216.940185546875,5.44519996643066,0.0,350.220991134644,3.14630675315857,0.0,2.45596694946289,13.0,4.9495849609375,0.0,1.0,0.258686244487762,1.3501250743866,100.766120910645,-0.677351891994476,4.49389934539795,0.0372678004205227,5.0,0.0,-0.0403980277478695,12.5630760192871,0.321428571428571,0.0,0.470562428236008,0.14866216480732,2.0,0.0,1.00943446159363,0.060145765542984,0.0,0.0,4.0,0.428058236837387,0.0,0.0,0.0,0.0,0.0,2779.07006835938,0.741313755512238,5.0,2.0,1.94107854366302,0.0,0.0,0.471199989318848,0.0,0.0298214517533779,0.0,4.0,0.0,1.0,454.192138671875,2.0,2.89000010490417,1953.0,1189.2705078125,0.124236330389977,8.0,18.271167755127,45.0,2.0,0.0,23.2806129455566,3.71721482276917,0.0,9.66686534881592,12.0,4.95074367523193,0.584754049777985,2.46021509170532,0.0,0.200000002980232,0.096225045621395,0.461538463830948,6.0,1.49619376659393,4.0,85.6195220947266,6.0,0.260491460561752,32.0068016052246,138.0,23.280612244898,31.1552925109863,9.66686496133254,7.0,47.1987838745117,3.0,4.95074380165289,1.39262914657593,7.19047498703003,0.0,54.3528060913086,1697.35424804688,3.0,4.42018032073975,0.0,10.1089773178101,47.5783386230469,0.0,0.0,7.87068605422974,10.0242471694946,0.0,1977.16955566406,0.0,28.0,0.3143090903759,1.28846752643585,27.0,2803.11279296875,58.0,0.0,2717.208984375,96.3000030517578,0.0,681.976135253906,2305.40551757812,0.0,0.0,0.19245009124279,0.0,0.83043783903122,41.6174163818359,0.383276641368866,16.0008068084717,-0.424937665462494,-0.018900953233242,0.0,0.594116032123566,0.0220991708338261,377.77294921875,-0.0283710695803165,2049.55615234375,11.996150970459,0.436918556690216,54.963752746582,0.0,0.171090930700302,1.48243486881256,1.3419,0.0,1.04591155052185,1.77620780467987,2.0,0.0,0.0,580.257568359375,0.857142865657806,2.0,0.0,16.767162322998,1519.36413574219,0.128734737634659,2.0,61.7825813293457,23.3425102233887,9.4694938659668,0.0,0.0,3.07395648956299,7.65508651733398,0.0,4.0,0.0,202.484634399414,3.78436970710754,5.6417179107666,0.0,-530.191955566406,0.61745810508728,3.11620116233826,3.62765455245972,-31.6212406158447,1.82625269889832,0.222029432654381,1.16705667972565,28.0,7.24357318878174,0.0,1.0,0.780718088150024,2.57647395133972,158.493270874023,97.5,0.29699581861496,0.113335512578487,28.0,-415.003631591797,2.15231323242188,0.0,0.90499997138977,5.0,0.871265232563019,5.75488758087158,-24.7512817382812,9.0,0.127240225672722,2.0,554.0,0.225366085767746,0.301487296819687,2.0,-0.413351386785507,12.0,0.0,98.5425,138.0,0.0,2.0,20.353006362915,2.0,9.0,12.6221523284912
-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%2C1-2H3,8.93194484710693,0.0,8.83374691009521,13.2417526245117,7.3015193939209,0.0,6.89478397369385,0.0,0.470545768737793,10.9869832992554,0.0,5.19998979568481,84.1917037963867,93.7614517211914,2.99727535247803,0.0,250.191993713379,3.65280485153198,12.0,2.8314642906189,8.0,4.90061712265015,0.0,0.0,0.343021392822266,0.637813568115234,73.4303283691406,-0.405619621276855,9.68753623962402,0.0,2.0,0.0,-0.0484243221580982,18.7352771759033,0.136363636363636,0.0,0.160414382815361,0.23662705719471,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.244677603244781,0.0,0.0,0.0,0.0,0.0,989.030029296875,0.656978607177734,17.0,0.0,0.776871085166931,12.0,0.0,1.29530000686646,0.0,0.0323258899152279,0.0,0.0,0.0,1.0,166.374923706055,2.0,3.0,733.0,196.736785888672,0.106536515057087,2.0,8.18628978729248,34.0,2.0,0.0,14.9173555374146,8.35619926452637,0.0,6.01171875,7.0,2.72000002861023,0.916110217571259,1.48877549171448,0.0,0.0,0.0,0.5,3.0,0.502291202545166,1.0,43.167552947998,3.0,0.0,21.9089260101318,108.0,14.9173553719008,23.1627388000488,6.01171875,3.0,34.4358558654785,0.0,2.72,0.25,3.550696849823,0.0,35.8269233703613,1443.34301757812,0.0,2.62908172607422,0.0,6.73499441146851,37.2655754089355,12.0,0.0,3.995924949646,8.92454242706299,0.0,1746.09008789062,0.0,22.0,0.226350337266922,0.0,20.0,2573.46508789062,35.0,0.0,2599.70703125,37.3800010681152,0.0,429.8017578125,2291.22631835938,0.0,0.0,0.078567422926426,0.0,0.300285905599594,20.2941055297852,0.363402307033539,15.9959239959717,-0.157956093549728,0.075736828148365,5.0,0.623909473419189,-0.106043800711632,157.99333190918,0.0587508380413055,595.067260742188,11.8999996185303,0.377088755369186,40.6360969543457,0.0,0.250334858894348,1.11792099475861,3.1572,0.0,0.25,0.0,0.0,0.0,7.0,330.612701416016,1.0,0.0,0.0,11.5122690200806,390.946441650391,0.145917415618896,0.0,42.6258964538574,16.2674236297607,6.60754251480103,0.0,0.0,1.44852340221405,5.01062250137329,0.0,2.0,0.0,172.619369506836,2.28156542778015,3.69674801826477,0.0,-204.120803833008,0.49615466594696,2.64270901679993,2.91090154647827,-24.3686714172363,1.92537701129913,1.67780208587646,1.1491014957428,22.0,8.72006130218506,0.0,0.0,0.746712982654572,0.0,86.8676071166992,37.38,0.211797565221786,0.178123235702515,22.0,-102.720138549805,1.4107301235199,0.0,2.67700004577637,2.0,0.854082584381104,5.32192802429199,-12.2630977630615,3.0,0.0441941730678082,0.0,276.0,0.150477677583694,0.222629010677338,0.0,-0.280809313058853,7.0,0.0,78.525,108.0,0.0,4.0,14.2756567001343,0.0,3.0,9.59222412109375
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,5.32368564605713,,6.95375537872314,9.5094861984253,4.43315410614014,,3.60758376121521,0.0,9.28660869598389,9.63482570648193,0.0,2.79330086708069,61.0769004821777,39.8880805969238,1.49682927131653,,160.130995750427,1.37313032150269,12.0,0.885919213294983,7.0,5.38322877883911,0.0,0.0,0.365511953830719,0.220051839947701,62.5618324279785,-0.318802714347839,12.4071960449219,0.0,0.0,0.0,-0.0387565940618515,11.3998241424561,0.0714285714285714,,0.0426901616156101,0.412481009960175,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.275157243013382,,,0.0,0.0,,420.010009765625,0.634488046169281,13.0,,0.553406059741974,12.0,,1.85249996185303,,0.0535508915781975,,0.0,0.0,,114.386322021484,0.0,2.67000007629395,240.0,99.7687530517578,0.111352153122425,0.0,9.65422344207764,17.0,,1.0,9.55102062225342,10.4665689468384,0.0,4.48148155212402,0.0,2.26843094825745,0.728019118309021,0.538451671600342,,0.0,0.0,0.428571432828903,1.0,0.164266422390938,0.0,19.3569240570068,1.0,0.0,13.7744693756104,64.0,9.55102040816327,14.3320922851562,4.48148148148148,0.0,18.6641845703125,1.0,2.26843100189036,0.0,1.44017744064331,0.0,17.9962768554688,761.106994628906,1.0,0.0,,2.34362530708313,13.9962759017944,12.0,0.0,0.0,3.05891346931458,0.0,861.534057617188,0.0,14.0,0.15740379691124,0.0,13.0,1113.91076660156,23.0,,1015.08331298828,20.2299995422363,0.0,362.033599853516,706.953125,0.0,,0.0,0.0,0.0548681356012821,10.9320697784424,0.185395404696465,15.9949178695679,-0.0177934914827347,-0.00858548190444708,3.0,0.190371423959732,-0.00100874260533601,114.206031799316,-4.63296273665037e-05,370.335876464844,11.8500003814697,0.284387916326523,39.1933364868164,,0.298433035612106,1.10700452327728,3.0592,0.0,0.0,0.0,0.0,,9.0,269.400726318359,0.75,0.0,,7.14336585998535,234.973678588867,0.147344574332237,0.0,28.5899295806885,22.7374649047852,4.21164083480835,0.0,0.0,0.491756230592728,2.88317441940308,0.0,0.0,,155.194702148438,0.650328814983368,1.9888436794281,0.0,-135.362182617188,0.547459423542023,0.685604989528656,1.3354606628418,-16.4558715820312,0.861140131950378,3.43175625801086,0.345625728368759,14.0,2.38110160827637,0.0,0.0,0.18893301486969,0.0,65.8949584960938,20.23,0.0926062166690826,0.249726191163063,14.0,-57.4741630554199,1.0589017868042,0.0,2.57100009918213,0.0,0.852655410766602,4.70043992996216,-6.98708820343018,1.0,0.0,1.0,151.0,0.0598527938127518,0.0423489958047867,0.0,-0.359803706407547,6.0,,53.5428,64.0,,2.0,9.09601211547852,0.0,1.0,6.37700986862183
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,2.91228413581848,0.0,3.49280738830566,5.19482088088989,2.30209517478943,0.0,1.59538793563843,0.0,3.58530688285828,8.31212997436523,0.0,1.10517168045044,36.4939994812012,12.6592044830322,1.47228646278381,0.0,121.525997161865,0.348461717367172,6.0,0.144337564706802,5.0,5.51820087432861,0.0,0.0,0.367618501186371,0.117851130664349,27.1256885528564,-0.197908014059067,4.94145393371582,0.0,0.0,0.0,-0.0563254877924919,3.49413561820984,0.125,0.0,0.0,0.489779651165009,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.130828961730003,0.0,1.0,0.0,0.0,0.0,140.020004272461,0.632381498813629,6.0,0.0,0.340443581342697,6.0,0.0,0.278899997472763,0.0,0.0402441471815109,0.0,0.0,0.0,0.0,85.5568466186523,2.0,1.89999997615814,64.0,46.0596618652344,0.0442223772406578,1.0,5.4447546005249,7.0,0.0,0.0,6.125,13.2856111526489,0.0,3.11111116409302,1.0,1.79999995231628,0.795129299163818,0.20412415266037,0.0,0.0,0.0,0.400000005960464,1.0,0.0,1.0,6.28303050994873,1.0,0.0,16.0727424621582,34.0,6.125,10.2841081619263,3.11111111111111,1.0,11.2841081619263,0.0,1.8,0.0,0.492799282073975,0.0,11.2358455657959,378.303131103516,0.0,0.0,0.0,0.594861328601837,7.39401006698608,6.0,0.0,0.0,0.492799282073975,0.0,392.944763183594,0.0,8.0,0.283414274454117,0.0,8.0,439.270172119141,14.0,0.0,318.197357177734,,0.0,340.696411132812,117.465454101562,0.0,1.0,0.0,0.0,0.128436282277107,8.29924201965332,0.102062076330185,34.9693794250488,-0.0649667978286743,0.0126920975744724,1.0,0.0721687823534012,-0.046887319535017,97.3856735229492,0.050220463424921,198.017608642578,11.9985628128052,0.472223252058029,35.5204429626465,0.0,0.254272520542145,1.15697968006134,1.8204,1.0,0.0,0.0,0.0,0.0,4.0,232.603881835938,0.666666686534882,0.0,0.0,5.09761476516724,125.222671508789,0.0737467631697655,1.0,17.8407573699951,14.8026857376099,2.91575193405151,0.0,0.0,0.254376620054245,1.76216542720795,0.0,0.0,0.0,135.218200683594,0.237054884433746,1.18570220470428,0.0,-72.7949371337891,0.553927481174469,0.149319648742676,0.635264992713928,-20.7177581787109,0.346842378377914,0.0777852088212967,0.104142971336842,8.0,0.0,0.0,0.0,0.0398409552872181,0.0,49.7362442016602,12.89,0.117882013320923,0.155686259269714,8.0,-26.7755851745605,0.229727327823639,0.0,0.377000004053116,0.0,0.926253259181976,4.0,-7.62044906616211,1.0,0.0,0.0,60.0,0.0248451996594667,0.0175682101398706,0.0,-0.263703584671021,4.0,0.0,33.794,34.0,0.0,1.0,5.81999111175537,0.0,1.0,3.9318516254425
-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%29,8.49987030029297,1.0,8.77477741241455,12.2364492416382,7.32745742797852,0.0,6.4482626914978,0.0,1.88532376289368,11.0386629104614,0.0,4.59021759033203,64.421501159668,67.1000900268555,2.43122482299805,0.0,270.208996772766,3.52473711967468,0.0,2.28035736083984,9.0,4.31329727172852,1.0,0.0,0.318399608135223,0.838446617126465,169.383575439453,-0.831833183765411,0.843432664871216,0.0,0.0,0.0,-0.0913028419017792,7.08457851409912,0.0952380952380952,1.0,0.177353382110596,0.150420859456062,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.475363403558731,0.0,0.0,0.0,0.0,0.0,1258.08996582031,0.681600391864777,4.0,2.0,1.78071129322052,10.0,0.0,-1.46589994430542,0.0,0.0680230259895325,0.0,6.0,0.0,1.0,241.376205444336,0.0,1.57000005245209,671.0,630.606079101562,0.0842112600803375,4.0,24.0890998840332,30.0,0.0,0.0,13.9591836929321,4.38662672042847,0.0,5.41311120986938,1.0,2.49215793609619,0.934294581413269,1.50166130065918,0.0,0.0,0.0,0.444444447755814,7.0,0.393228679895401,3.0,32.8806457519531,8.0,0.0,29.2511005401611,104.0,13.9591836734694,25.660005569458,5.41311134235172,8.0,40.1263198852539,5.0,2.49215792320173,0.0,3.59046268463135,0.0,41.2104454040527,1373.50537109375,5.0,0.0,0.0,6.02878427505493,40.1584091186523,0.0,1.14471423625946,0.0,7.78564262390137,0.0,1654.8076171875,1.19055080413818,21.0,0.198687136173248,0.0,19.0,2422.205078125,38.0,0.0,2214.43139648438,154.220001220703,0.0,425.705963134766,1876.48706054688,0.0,0.0,0.19245009124279,0.0,0.653517544269562,28.9269332885742,0.454530030488968,31.972677230835,-0.380833715200424,0.119103193283081,0.0,0.808083415031433,-0.21305239200592,216.136962890625,0.263420313596725,1554.69787597656,11.9984607696533,0.51952064037323,94.8131561279297,0.0,0.287826210260391,1.57345175743103,-0.8317,0.0,0.25,0.666666686534882,0.0,0.0,0.0,405.613250732422,0.800000011920929,2.0,0.0,11.1769514083862,1059.6826171875,0.284635454416275,3.0,41.075065612793,40.4797897338867,6.84737682342529,0.0,0.0,1.82831072807312,5.6267409324646,1.10520946979523,1.0,3.0,189.476287841797,2.62056612968445,4.33593511581421,0.25,-495.015228271484,0.578567743301392,2.96916842460632,3.27443957328796,-54.333366394043,2.04104924201965,2.14886283874512,1.35427641868591,21.0,7.26615476608276,0.0,0.0,0.760173320770264,0.0,112.755355834961,158.84,0.147440418601036,0.0804756805300713,21.0,-294.578369140625,1.03044676780701,0.0,-0.757000029087067,0.0,0.715364575386047,5.24792766571045,-32.3332176208496,2.0,0.108260184526443,6.0,292.0,0.20024074614048,0.313969641923904,0.0,-0.393296986818314,8.0,0.0,66.605,104.0,1.0,0.0,13.568549156189,0.0,2.0,9.09655570983887
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,3.07651543617249,1.0,2.12061429023743,3.84477519989014,2.56349611282349,0.0,1.82872819900513,0.0,4.68679809570312,6.47050809860229,0.0,0.664557635784149,24.3743000030518,8.72198104858398,1.45532333850861,0.0,112.043997764587,0.25,0.0,0.0833333358168602,4.0,3.06512117385864,0.0,0.0,0.394694894552231,0.107978478074074,84.8644485473633,-0.293974071741104,1.0,0.0,0.0,0.0,-0.0819263383746147,1.0,0.125,0.0,0.0117851132526994,0.402633428573608,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.33347287774086,0.0,0.0,0.0,0.0,0.0,88.0500030517578,0.605305075645447,6.0,0.0,0.450839400291443,0.0,0.0,0.336699992418289,0.0,0.0403814539313316,0.0,0.0,0.0,1.0,61.3348121643066,0.0,1.24000000953674,61.0,45.6829948425293,0.0699227675795555,2.0,4.09180212020874,7.0,2.0,0.0,6.125,9.99882507324219,0.0,2.51999998092651,2.0,1.25,0.564639210700989,0.402368932962418,0.0,0.0,0.0,0.5,5.0,0.117851130664349,2.0,4.04752540588379,5.0,0.0,11.0433835983276,36.0,6.125,10.2421007156372,2.52,3.0,13.2655143737793,0.0,1.25,0.0,1.06903564929962,0.0,9.60148525238037,216.992462158203,0.0,0.0,0.0,1.40829122066498,4.88103008270264,0.0,0.0,0.0,0.735702276229858,0.0,236.928314208984,1.0,8.0,0.378519773483276,0.0,8.0,289.521301269531,12.0,,148.8271484375,58.9700012207031,0.0,233.457336425781,45.0775375366211,0.0,0.0,0.117851130664349,0.0,0.346346616744995,8.86482810974121,0.201184466481209,16.0061416625977,-0.255623072385788,0.192991003394127,0.0,0.16666667163372,-0.156677961349487,67.0418167114258,0.0461367107927799,237.090347290039,11.9888429641724,0.373945355415344,38.9332313537598,1.0,0.163668096065521,1.14746582508087,0.0579,0.0,0.25,0.70710676908493,0.0,0.0,0.0,192.681793212891,1.0,0.0,0.0,4.03338575363159,143.512008666992,0.2665995657444,1.0,12.5531721115112,12.8542957305908,2.11933207511902,0.0,0.0,0.205973833799362,1.31916093826294,0.0,1.0,0.0,125.639984130859,0.200123250484467,0.837936818599701,0.0,-93.578353881836,0.44004762172699,0.0596225038170815,0.459378451108932,-26.0789375305176,0.106544405221939,0.113366886973381,0.025000000372529,8.0,0.0,0.0,0.0,0.00340206897817552,0.0,39.9939422607422,58.97,0.428372502326965,0.48702672123909,8.0,-29.7880268096924,0.268837302923203,0.0,-0.323000013828278,0.0,0.733400404453278,4.0,-8.30149364471436,1.0,0.0456435456871986,0.0,51.0,0.0390463136136532,0.0166666675359011,0.0,-0.309486895799637,3.0,,21.6292,36.0,0.0,0.0,5.98312759399414,0.0,1.0,3.84253525733948
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.73205077648163,0.0,2.20100545883179,3.33311676979065,0.0,0.0,0.0,0.0,17.0725288391113,7.7129545211792,0.0,0.0,20.3145999908447,6.36001062393188,0.957526624202728,0.0,70.0960006713867,0.0,0.0,0.0,2.0,5.37799692153931,0.0,0.0,0.401735305786133,0.335410207509995,39.3189964294434,-0.178542643785477,0.0,0.0,1.0,0.0,-0.062484547495842,0.0,0.0,1.0,0.0,0.671462893486023,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.2192362844944,0.0,0.0,0.0,0.0,0.0,52.0200004577637,0.598264694213867,2.0,0.0,0.265885919332504,0.0,0.0,0.555599987506866,0.0,0.0465251728892326,0.0,0.0,0.0,0.0,58.4499778747559,1.0,1.46000003814697,9.0,25.9768390655518,0.0523788072168827,1.0,4.54547214508057,0.0,0.0,0.0,4.0,26.4012451171875,0.0,1.33333337306976,4.0,,0.857484340667725,0.577350258827209,0.0,0.0,0.0,0.5,2.0,0.0,0.0,2.6589527130127,2.0,0.0,10.4877414703369,12.0,4.0,4.83597040176392,1.33333333333333,1.0,6.94943475723267,2.0,0.0,0.0,0.0,0.0,0.0,162.695770263672,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,134.804580688477,0.0,3.0,0.287276655435562,0.0,4.0,103.386726379395,9.0,0.0,0.0,62.6500015258789,0.0,273.249694824219,0.0,0.0,0.0,0.0,0.0,0.0396737493574619,7.74603509902954,0.0,31.972677230835,-0.0134777948260307,-0.00635908078402281,0.0,0.0,0.0,61.4289360046387,0.0,138.914459228516,11.9986572265625,0.564017474651337,34.0730285644531,0.0,0.245258405804634,1.44947719573975,0.9134,0.0,0.0,0.0,0.0,0.0,0.0,186.998825073242,1.0,0.0,0.0,3.34164071083069,83.1076126098633,0.125793129205704,0.0,10.853964805603,14.5423135757446,1.42082035541534,0.0,0.0,0.0,1.25623059272766,0.0,1.0,0.0,125.569885253906,0.0,0.0,0.0,-55.8068428039551,0.666223466396332,0.0,0.0,-19.5307140350342,0.0,0.30869135260582,0.0,3.0,0.0,0.0,0.0,0.0,0.0,39.2492141723633,62.65,0.109367303550243,0.421717315912247,3.0,-17.4434719085693,0.174584671854973,0.0,0.742999970912933,2.0,0.874206840991974,3.0,-6.1046895980835,0.0,0.0,1.0,9.0,0.0,0.0,0.0,-0.298427104949951,1.0,0.0,22.3867,12.0,1.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163
-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%2C1-2H3,7.23281669616699,0.0,13.8670034408569,17.0607147216797,5.94160413742065,0.0,4.19293594360352,0.0,3.47353076934814,9.06227111816406,1.0,3.29048871994019,72.6808013916016,79.4010009765625,2.75255584716797,0.0,210.174995422363,1.90671277046204,12.0,1.12100303173065,10.0,5.85982513427734,0.0,0.0,0.308986514806747,0.51109379529953,18.3194122314453,-0.324334293603897,5.99731492996216,0.0,2.0,0.0,-0.0255273506045341,10.9420738220215,0.111111111111111,0.0,0.0853803232312202,0.287922322750092,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.321642130613327,0.0,0.0,0.0,0.0,0.0,817.030029296875,0.691013514995575,15.0,0.0,0.725337088108063,12.0,0.0,1.60930001735687,0.0,0.0398416891694069,0.0,0.0,0.0,0.0,202.070114135742,0.0,2.67000007629395,570.0,212.107223510742,0.0258579794317484,2.0,11.6507339477539,23.0,0.0,0.0,13.4320983886719,5.2745680809021,0.0,6.25,2.0,3.72889423370361,0.973749935626984,1.07789754867554,0.0,0.0,0.0,0.5,3.0,0.284517794847488,0.0,45.5015106201172,3.0,0.0,18.079963684082,84.0,13.4320987654321,18.8585433959961,6.25,3.0,25.3294811248779,1.0,3.72889417360285,0.125,2.53423357009888,0.0,24.9942226409912,1000.01885986328,0.0,3.06061792373657,0.0,2.9505307674408,16.4956665039062,12.0,1.0,3.05521059036255,3.73431468009949,0.0,1117.15637207031,0.0,18.0,0.161338835954666,0.0,17.0,1447.97314453125,32.0,0.0,1318.65185546875,50.7400016784668,0.0,522.444580078125,881.951782226562,0.0,0.0,0.0,0.0,0.082837276160717,17.05810546875,0.151374712586403,14.0050954818726,-0.00804583262652159,-0.0300188530236483,5.0,0.326454192399979,-0.000611513911280781,206.586456298828,-0.0243281088769436,567.62451171875,11.8500003814697,0.539102554321289,35.3492240905762,2.0,0.359602391719818,1.4818127155304,4.301,0.0,0.0,0.0,0.0,0.0,7.0,373.675231933594,1.0,0.0,0.0,10.0132293701172,392.236206054688,0.0338769070804119,0.0,37.94189453125,21.5449523925781,5.50127267837524,0.0,0.0,0.931197345256805,4.02737760543823,0.365148365497589,0.0,0.0,167.088775634766,0.869828402996063,2.64204287528992,0.0,-175.388305664062,0.621068060398102,0.863490998744965,1.50930058956146,-13.8042726516724,0.925346910953522,2.58984637260437,0.398022681474686,18.0,3.19322633743286,0.0,0.0,0.170988291501999,0.0,90.355598449707,50.74,0.119769714772701,0.11823546141386,18.0,-94.8436889648438,0.441155582666397,0.0,2.45900011062622,0.0,0.96612310409546,5.08746290206909,-7.46485376358032,2.0,0.0,1.0,280.0,0.0518340393900871,0.0889038145542145,0.0,-0.302281498908997,9.0,0.0,70.9464,84.0,0.0,2.0,12.2507123947144,0.0,2.0,8.16470336914062
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,4.43006896972656,1.0,7.77935028076172,11.3929424285889,3.25160050392151,0.0,2.23858118057251,0.0,2.32415413856506,7.68573617935181,0.0,1.11214172840118,44.2860984802246,56.3242607116699,2.96811413764954,0.0,172.098996162415,0.689826428890228,0.0,0.344913214445114,9.0,3.36892461776733,0.0,0.0,0.222730323672295,0.107978478074074,44.2354583740234,-0.222940757870674,3.9779007434845,0.0,2.0,0.0,-0.0359999090433121,1.67081260681152,0.666666666666667,0.0,0.0117851132526994,0.301293849945068,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.464310199022293,0.0,0.0,0.0,0.0,0.0,628.049987792969,0.777269661426544,6.0,0.0,0.778003990650177,0.0,0.0,-0.134900003671646,0.0,0.0293508507311344,0.0,0.0,0.0,1.0,149.707229614258,0.0,1.78999996185303,290.0,149.848663330078,0.056655902415514,4.0,5.6531662940979,14.0,2.0,0.0,13.0,0.463347345590591,0.0,8.59171581268311,13.0,6.12244892120361,0.773314654827118,0.402368932962418,0.0,0.0,0.0,0.444444447755814,5.0,0.117851130664349,5.0,30.0272464752197,5.0,0.0,16.0433826446533,50.0,13.0,14.2421007156372,8.59171597633136,3.0,16.2655143737793,0.0,6.12244897959184,0.111111111938953,1.06903564929962,0.0,17.2659473419189,484.14404296875,0.0,2.81280064582825,0.0,1.45710682868958,16.5420475006104,0.0,0.0,0.471404522657394,1.3148478269577,0.0,486.997894287109,1.0,12.0,0.260522186756134,0.0,13.0,520.349060058594,29.0,,512.227355957031,58.9700012207031,0.0,394.634185791016,440.531280517578,0.0,0.0,0.0,0.0,0.33426496386528,21.9833126068115,0.0,15.9969234466553,-0.267100095748901,0.214601621031761,0.0,0.0,-0.166394397616386,243.370483398438,0.0677917003631592,439.284240722656,11.8900003433228,0.380868405103683,28.6804637908936,1.0,0.262116432189941,1.41238260269165,2.3165,0.0,0.25,0.70710676908493,3.0,0.0,0.0,341.120056152344,0.800000011920929,0.0,0.0,8.15470600128174,341.442321777344,0.100794069468975,0.0,29.3546886444092,12.881196975708,4.53354597091675,0.0,0.0,0.205973833799362,2.61081862449646,0.0,1.0,0.0,97.7495727539062,0.222784593701363,1.55059254169464,0.0,-97.841926574707,0.567203938961029,0.194541275501251,0.87500262260437,-15.7992658615112,0.42969337105751,0.0181980095803738,0.238839402794838,12.0,0.0,0.0,0.0,0.10501516610384,0.0,42.8993186950684,58.97,0.362645000219345,0.362270295619965,12.0,-42.9398498535156,0.645477414131165,0.0,2.22900009155273,5.0,0.899205923080444,4.70043992996216,-6.93381786346436,8.0,0.0,0.0,159.0,0.0,0.0,0.0,-0.301631897687912,8.0,,49.048,50.0,0.0,0.0,10.1044483184814,0.0,8.0,6.25674867630005
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,3.78362226486206,0.0,4.98759746551514,6.95451307296753,3.09851837158203,0.0,2.03653573989868,0.0,0.965947031974792,8.06513118743896,0.0,1.41711032390594,40.3876991271973,19.0297393798828,1.75085580348969,0.0,130.085997581482,0.569035589694977,6.0,0.319035589694977,6.0,3.29023146629333,0.0,0.0,0.313403397798538,0.157735019922256,12.4878311157227,-0.192197054624557,3.96540641784668,0.0,1.0,0.0,-0.0345887653529644,2.14913988113403,0.2,0.0,0.0258198883384466,0.395191729068756,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.367723733186722,0.0,1.0,0.0,0.0,0.0,199.039993286133,0.686596632003784,9.0,0.0,0.421060681343079,6.0,0.0,-0.224000006914139,0.0,0.0369360111653805,0.0,0.0,0.0,1.0,72.101921081543,2.0,1.67999994754791,121.0,44.2170639038086,0.0310675352811813,0.0,3.87878060340881,11.0,1.0,0.0,8.10000038146973,4.93508768081665,0.0,4.0,4.0,2.28571438789368,0.871602952480316,0.402368932962418,0.0,0.0,0.0,0.5,4.0,0.117851130664349,0.0,10.1884717941284,4.0,0.0,11.8544330596924,44.0,8.1,11.5781946182251,4.0,2.0,13.7443799972534,0.0,2.28571428571429,0.0,1.08925569057465,0.0,12.8550987243652,407.864532470703,0.0,1.01626551151276,0.0,1.33925569057465,8.38411331176758,6.0,0.333333343267441,0.5,1.37377345561981,0.0,438.403015136719,1.41421353816986,10.0,0.251758217811584,0.0,10.0,523.205505371094,17.0,0.0,430.309478759766,0.0,0.0,311.570068359375,231.847549438477,0.0,0.0,0.0,0.0,0.129176154732704,10.5904493331909,0.102062076330185,15.9949178695679,-0.0840424373745918,0.0639663711190224,1.0,0.0589255653321743,-0.0721288770437241,120.93620300293,0.040455088019371,198.731002807617,11.9885530471802,0.534950137138367,23.1781692504883,1.0,0.287880688905716,1.51996493339539,1.1992,0.0,0.0,0.0,0.0,0.0,4.0,222.497055053711,1.0,0.0,0.0,5.55928993225098,136.448043823242,0.0385358035564423,1.0,19.3295516967773,11.9694061279297,2.82387542724609,0.0,0.0,0.293502807617188,1.79319286346436,0.0,0.0,0.0,101.560844421387,0.26573771238327,1.1033102273941,0.0,-62.2829742431641,0.61729109287262,0.210975825786591,0.586996495723724,-11.2087621688843,0.327829211950302,0.0501759983599186,0.0999727174639702,10.0,0.0,0.0,0.0,0.0402100346982479,0.0,32.9115943908691,45.56,0.13090854883194,0.213298976421356,10.0,-20.1832885742188,0.21605958044529,0.0,-0.446999996900558,0.0,0.96146422624588,4.32192802429199,-3.63228797912598,2.0,0.0,0.0,90.0,0.0248451996594667,0.0111111113801599,0.0,-0.30892750620842,5.0,0.0,38.435,44.0,0.0,0.0,7.39734125137329,0.0,2.0,4.8425350189209
-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%2C1H3,10.5820302963257,4.0,7.99262046813965,13.6211175918579,9.92727088928223,0.0,9.53385257720947,0.0,3.4470374584198,11.1184425354004,0.0,7.65975141525269,79.405403137207,101.791122436523,4.58000087738037,0.0,300.180992126465,6.33019351959229,6.0,5.1583833694458,9.0,4.98340892791748,0.0,0.0,0.269339591264725,0.832598268985748,170.055709838867,-0.548320531845093,2.52726197242737,0.0,1.0,0.0,-0.0657581984996796,16.7302055358887,0.037037037037037,0.0,0.213527247309685,0.192374989390373,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.403537094593048,0.0,0.0,0.0,0.0,0.0,1343.06005859375,0.730660378932953,11.0,1.0,1.48747575283051,11.0,0.0,-1.72850000858307,0.0,0.0548519194126129,0.0,5.0,0.0,0.0,253.237289428711,2.0,2.67000007629395,999.0,515.53955078125,0.0769757628440857,1.0,19.0109558105469,44.0,1.0,0.0,15.2702331542969,3.73641967773438,0.0,5.5,2.0,2.08284020423889,0.750129997730255,1.71298611164093,0.0,1.51622176170349,0.0,0.444444447755814,5.0,0.563091933727264,2.0,49.7885475158691,6.0,0.0,27.6468143463135,138.0,15.2702331961591,30.3209190368652,5.5,3.0,47.8661346435547,1.0,2.08284023668639,0.0,4.77183055877686,0.0,50.6418380737305,1653.98034667969,1.0,0.908832609653473,0.0,9.372727394104,53.1858177185059,6.0,0.0,2.4911732673645,13.8004693984985,0.0,2101.3134765625,0.0,27.0,0.336242645978928,0.0,23.0,3316.82250976562,39.0,0.0,3350.23071289062,74.2200012207031,0.0,418.660583496094,3083.298828125,0.0,0.0,0.29264360666275,0.0,0.762819945812225,26.1133117675781,0.661460280418396,15.9999399185181,-0.403350263834,0.186422064900398,5.0,1.16455733776093,-0.369152694940567,271.587066650391,0.407056391239166,1198.50646972656,11.8999996185303,0.386054337024689,71.0051422119141,0.0,0.190086185932159,1.33254301548004,2.1272,0.0,0.25,1.44741547107697,0.0,0.0,1.0,430.151672363281,0.800000011920929,1.0,0.0,12.5214710235596,875.701171875,0.288858503103256,3.0,45.4006881713867,32.2922172546387,7.82071352005005,0.0,0.0,2.11540603637695,6.4081506729126,0.0,1.0,0.0,158.564605712891,3.43030333518982,5.33761167526245,0.0,-322.805236816406,0.542951583862305,4.15882158279419,4.31934928894043,-38.7129249572754,2.87470984458923,2.98771214485168,1.97122287750244,27.0,21.3672943115234,0.0,0.0,1.37053334712982,0.0,93.3495635986328,78.13,0.272886484861374,0.133995652198792,27.0,-190.04069519043,1.04849588871002,0.0,0.754999995231628,0.0,0.711141526699066,5.52356195449829,-22.7909278869629,1.0,0.175606653094292,1.0,371.0,0.285692662000656,0.383012443780899,2.0,-0.391732186079025,8.0,0.0,79.6988,138.0,0.0,2.0,15.7148141860962,3.0,1.0,11.1858720779419
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,3.3650438785553,0.0,3.36856341362,5.16391563415527,2.30453038215637,0.0,1.4267463684082,0.0,10.0288095474243,6.77386045455933,0.0,1.30473780632019,34.1668014526367,11.2116737365723,1.79535222053528,0.0,104.063997268677,0.333333343267441,6.0,0.0,5.0,4.62259387969971,0.0,0.0,0.432060778141022,0.149071201682091,145.792404174805,-0.362405717372894,3.30192732810974,0.0,0.0,0.0,-0.101332977414131,5.65685415267944,0.0,0.0,0.0,0.429665774106979,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.189125180244446,0.0,0.0,0.0,0.0,0.0,140.020004272461,0.567939221858978,8.0,2.0,0.476378351449966,6.0,0.0,0.277200013399124,0.0,0.0658842772245407,0.0,0.0,0.0,0.0,58.4199714660645,0.0,1.89999997615814,62.0,49.0017395019531,1.26664545518906e-09,0.0,6.77705907821655,7.0,0.0,2.0,6.125,15.0752372741699,0.0,2.51999998092651,0.0,1.79999995231628,0.637303650379181,0.577350258827209,0.0,0.0,0.0,0.400000005960464,2.0,0.0,0.0,6.04775810241699,2.0,0.0,9.54893779754639,36.0,6.125,8.66418361663818,2.52,0.0,11.3283681869507,2.0,1.8,0.0,0.81649661064148,0.0,8.32836818695068,308.535888671875,2.0,0.0,0.0,0.760079681873322,2.66418385505676,6.0,0.0,0.0,1.13807117938995,0.0,328.346710205078,0.0,8.0,0.347672641277313,0.0,8.0,387.7119140625,14.0,,254.883850097656,40.4599990844727,0.0,174.930328369141,62.6283111572266,0.0,0.0,0.0,0.0,0.110546119511127,6.559241771698,0.0833333358168602,15.9959173202515,-0.0325078591704369,-0.00534715643152595,2.0,0.16666667163372,-0.00383768999017775,43.5792961120605,-0.0499259009957314,269.017120361328,11.8500003814697,0.462286442518234,53.6303749084473,0.0,0.239245519042015,1.12618744373322,1.0978,0.0,0.200000002980232,0.0,0.0,0.0,4.0,182.151016235352,0.666666686534882,0.0,0.0,4.20382833480835,152.785369873047,0.454574584960938,0.0,16.164758682251,21.1305847167969,2.2685809135437,0.0,0.0,0.172132596373558,1.51639783382416,0.0,0.0,0.0,138.571716308594,0.135756701231003,0.849709272384644,0.0,-116.231750488281,0.474775850772858,0.137870818376541,0.452632397413254,-32.4997901916504,0.286066293716431,0.076839841902256,0.0496903993189335,8.0,0.333333343267441,0.0,0.0,0.0,0.0,44.4430999755859,40.46,0.120624952018261,0.259644895792007,8.0,-37.2781639099121,6.54085008378047e-09,0.0,0.653999984264374,0.0,0.545425415039062,4.0,-10.4234218597412,0.0,0.0,2.0,58.0,0.0277777779847383,0.0248451996594667,0.0,-0.361396819353104,4.0,0.0,29.7716,36.0,0.0,0.0,5.98312759399414,0.0,0.0,3.78769373893738
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,7.05539989471436,0.0,11.2919549942017,14.0861377716064,5.94414329528809,0.0,4.03467750549316,0.0,1.29299449920654,10.0137023925781,4.0,3.39886808395386,73.6706008911133,46.6511116027832,2.76436471939087,0.0,200.159996032715,2.18593811988831,12.0,1.32471287250519,9.0,5.88872241973877,0.0,0.0,0.370969712734222,0.5,97.2224731445312,-0.554699778556824,5.46963167190552,0.0,0.0,0.0,-0.0662748888134956,15.0080585479736,0.0588235294117647,0.0,0.0833333358168602,0.201304972171783,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.153542309999466,0.0,0.0,0.0,0.0,0.0,721.039978027344,0.629030287265778,16.0,0.0,0.940569996833801,12.0,0.0,-2.37120008468628,0.0,0.0606952048838139,0.0,0.0,0.0,0.0,152.623306274414,0.0,2.33999991416931,440.0,228.213012695312,0.00211682007648051,0.0,14.7266397476196,24.0,0.0,0.0,12.4567470550537,4.4704065322876,0.0,5.10416650772095,0.0,2.83111119270325,0.759042322635651,1.27614235877991,0.0,0.0,0.0,0.444444447755814,4.0,0.416666656732559,0.0,31.6342105865479,4.0,0.0,17.4399528503418,82.0,12.4567474048443,17.6647415161133,5.10416666666667,4.0,25.3294811248779,4.0,2.83111111111111,0.0,3.11453151702881,0.0,26.0494575500488,1051.61157226562,0.0,0.0,0.0,3.48781371116638,16.9971122741699,12.0,0.0,0.0,4.9586329460144,0.0,1207.34753417969,0.0,17.0,0.196247175335884,0.0,16.0,1646.71838378906,30.0,0.0,1566.87707519531,104.080001831055,0.0,395.355102539062,1076.45288085938,0.0,0.0,0.0,0.0,0.0679397881031036,12.6648979187012,0.136082768440247,14.0060987472534,-0.0140925543382764,-0.0334786921739578,6.0,0.350732952356339,0.0145832905545831,127.114860534668,0.00270501663908362,736.536376953125,11.8500003814697,0.538953304290771,62.5426216125488,0.0,0.351227015256882,1.27005994319916,1.6824,0.0,0.0,0.0,0.0,0.0,6.0,309.846221923828,0.800000011920929,0.0,0.0,8.77350234985352,463.303680419922,0.197374954819679,0.0,34.8551025390625,29.8970985412598,4.88076829910278,1.04277527332306,0.0,0.936467051506042,3.6873927116394,0.0,0.0,0.0,182.731353759766,0.945904433727264,2.50690865516663,0.0,-273.232666015625,0.577564299106598,1.09223628044128,1.50863575935364,-32.6455268859863,1.04163086414337,5.62258958816528,0.531730711460114,17.0,5.26933193206787,0.0,0.0,0.264090657234192,0.0,90.0093688964844,104.08,0.151954084634781,0.0829052925109863,17.0,-134.588287353516,0.0298178177326918,0.0,-0.582000017166138,0.0,0.802625060081482,5.0,-16.0804538726807,1.0,0.0,4.0,230.0,0.0481125228106976,0.0796118155121803,0.0,-0.302005261182785,8.0,0.0,69.5276,82.0,0.0,2.0,11.7067422866821,0.0,1.0,7.57538747787476
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.80209517478943,1.0,2.49802541732788,3.60537075996399,0.81649661064148,0.0,0.0,0.0,12.656964302063,5.01932811737061,0.0,0.0,15.5243997573853,6.90440320968628,0.946385025978088,0.0,70.0269985198975,0.0,0.0,0.0,3.0,3.80779671669006,0.0,0.0,0.336249619722366,0.0456435456871986,175.355453491211,-0.301098048686981,0.0,0.0,1.0,0.0,-0.096130184829235,0.0,0.25,1.0,0.0,0.363919317722321,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.199999868869781,0.0,0.0,0.0,0.0,0.0,61.0299987792969,0.663750410079956,4.0,1.0,0.594361841678619,0.0,0.0,0.57150000333786,0.0,0.0989134535193443,0.0,0.0,0.0,0.0,65.1066207885742,0.0,1.35000002384186,18.0,58.3003692626953,0.044644583016634,0.0,9.7023229598999,2.0,0.0,0.0,5.0,8.88195610046387,0.0,2.25,5.0,4.0,0.491264581680298,0.40824830532074,0.0,0.0,0.0,0.333333343267441,3.0,0.0,0.0,2.91850733757019,3.0,0.0,6.90892601013184,16.0,5.0,5.16246128082275,2.25,3.0,5.88140106201172,2.0,4.0,0.0,0.40824830532074,0.0,2.49827718734741,93.8053283691406,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,81.2131805419922,0.0,4.0,0.262493133544922,0.0,5.0,72.0409851074219,10.0,0.0,31.8128147125244,53.310001373291,0.0,137.836196899414,0.0,0.0,0.0,0.0,0.0,0.259615421295166,7.38203477859497,0.0,15.9982576370239,-0.229266658425331,0.142307981848717,0.0,0.0,-0.0428490415215492,102.570510864258,0.0,280.450561523438,11.9966878890991,0.464375644922256,61.0860404968262,0.0,0.269646733999252,1.36906445026398,0.1256,0.0,0.0,0.5,0.0,0.0,0.0,207.881088256836,0.5,1.0,0.0,2.85546183586121,186.149169921875,0.559898257255554,0.0,9.5579652786255,30.9788684844971,1.08597922325134,0.0,0.0,0.0456435456871986,0.509276688098907,0.0,1.0,0.0,105.310569763184,0.0,0.193349167704582,0.0,-94.3013916015625,0.704688966274261,0.0,0.0,-30.1071701049805,0.0,0.326612263917923,0.0,4.0,0.0,0.0,0.0,0.0,0.0,32.9823913574219,53.31,0.294618487358093,0.307224780321121,4.0,-29.5344104766846,0.160960271954536,0.0,0.497000008821487,0.0,0.440101772546768,3.32192802429199,-9.4293146133423,1.0,0.0,2.0,19.0,0.0,0.0,0.0,-0.345405131578445,2.0,0.0,17.3645,16.0,0.0,0.0,4.28445720672607,0.0,1.0,2.27005553245544
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,2.91228413581848,0.0,2.21021509170532,4.62141132354736,2.30209517478943,,1.59538793563843,0.0,2.22294759750366,7.06577014923096,0.0,1.10517168045044,26.8162994384766,13.7149324417114,1.73557841777802,0.0,104.067997932434,0.348461717367172,0.0,0.144337564706802,5.0,3.21393537521362,0.0,0.0,0.2035903185606,0.100000001490116,0.0,-0.0855341702699661,6.08364343643188,0.0,0.0,0.0,-0.0222538411617279,0.0,0.125,0.0,0.0,0.387785345315933,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.379870176315308,,0.0,0.0,0.0,0.0,268.029998779297,0.796409666538239,3.0,0.0,0.334594696760178,0.0,0.0,-0.954599976539612,0.0,0.0263627637177706,0.0,0.0,0.0,1.0,92.3818054199219,0.0,1.67999994754791,64.0,38.8122634887695,0.146192952990532,2.0,3.05802392959595,7.0,1.0,0.0,6.125,1.30201923847198,0.0,3.11111116409302,2.0,1.79999995231628,0.515828371047974,0.20412415266037,0.0,0.0,0.0,0.400000005960464,3.0,0.0,5.0,6.50185012817383,3.0,0.0,9.49444484710693,34.0,6.125,9.24582481384277,3.11111111111111,1.0,10.218207359314,0.0,1.8,0.0,0.492799282073975,0.0,8.16273975372314,311.324554443359,0.0,0.0,0.0,0.594861328601837,3.83036923408508,0.0,0.0,0.0,0.492799282073975,0.0,327.308410644531,1.0,8.0,0.375551581382751,0.0,8.0,366.583984375,18.0,,248.194778442383,32.6699981689453,0.0,340.584564208984,75.7559509277344,0.0,,0.0,0.0,0.0583950057625771,12.55006980896,0.102062076330185,15.9949169158936,-0.0322024784982204,0.0296408515423536,0.0,0.0721687823534012,-0.0211913622915745,201.905120849609,-0.00503975944593549,143.089401245117,11.8999996185303,0.54292368888855,16.5580654144287,1.0,0.108691595494747,1.3370509147644,1.0916,0.0,0.0,0.0,1.0,0.0,0.0,271.244842529297,0.666666686534882,0.0,0.0,4.83820915222168,113.957786560059,0.0,1.0,18.4699306488037,8.97875022888184,3.01502966880798,0.0,0.0,0.182246178388596,2.09597301483154,0.0,0.0,0.0,69.3397216796875,0.207735031843185,1.44792556762695,0.0,-29.1316184997559,0.414257049560547,0.182246178388596,0.95886468887329,-7.57931470870972,0.632076680660248,0.911261141300201,0.111535504460335,8.0,0.0,0.0,0.0,0.0288675129413605,0.0,23.616039276123,32.67,0.0973048061132431,0.107013434171677,8.0,-9.92177963256836,0.675617754459381,0.0,0.818000018596649,0.0,1.0,4.0,-2.58139753341675,1.0,0.0,0.0,60.0,0.079056940972805,0.0353553406894207,0.0,-0.162982970476151,4.0,,28.9992,34.0,0.0,0.0,5.81999111175537,0.0,1.0,3.9318516254425
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,5.48896408081055,1.0,5.78161716461182,8.95813465118408,4.25565433502197,0.0,3.30588698387146,0.0,5.63638162612915,8.72513389587402,0.0,2.48761653900146,55.7243003845215,43.5695953369141,1.94457709789276,0.0,245.968996047974,1.12009978294373,0.0,0.492799282073975,7.0,4.2667441368103,0.0,0.0,0.402933597564697,0.378565520048141,85.3494033813477,-0.547412753105164,6.77558326721191,0.0250125098973513,0.0,0.0,-0.0801690369844437,0.0,0.357142857142857,0.0,0.0862803980708122,0.222920119762421,0.0,0.0,0.0,0.0125062549486756,0.0,0.0,1.0,0.442014425992966,0.0,0.0,0.0,0.0,0.0,659.070007324219,0.597066402435303,5.0,0.0,0.811155438423157,0.0,0.0,0.0841000005602837,0.0,0.0446644723415375,0.0,0.0,0.0,1.0,154.416427612305,0.0,1.46000003814697,301.0,209.785247802734,0.137521922588348,6.0,11.5513582229614,19.0,1.0,0.0,12.0714282989502,4.03130483627319,0.0,5.77777767181396,7.0,3.27272725105286,0.802238643169403,0.946923434734344,0.0,0.0,0.144337564706802,0.428571432828903,4.0,0.27629292011261,7.0,20.76100730896,4.0,0.0721687823534012,37.3448333740234,64.0,12.0714285714286,27.6194343566895,5.77777777777778,4.0,32.3978004455566,1.0,3.27272727272727,0.0,2.18041300773621,0.0,31.7766342163086,652.746704101562,1.0,0.0,0.0,3.36681795120239,36.2866058349609,0.0,0.0,0.0,4.10933446884155,0.0,702.064270019531,0.5,14.0,0.217073887586594,0.0,14.0,867.816711425781,29.0,,894.075805664062,51.3800010681152,0.0,423.202667236328,759.905883789062,0.0,2.0,0.0,0.0,0.475796908140182,30.232105255127,0.0883883461356163,34.970157623291,-0.399710416793823,0.346750259399414,0.0,0.139419376850128,-0.089303694665432,98.7266540527344,-0.291282176971436,690.902648925781,11.9985513687134,0.327832996845245,63.4843406677246,0.0,0.234053149819374,1.28306198120117,2.2128,2.0,0.0,0.5,0.0,1.0,0.0,303.639373779297,0.75,0.0,0.0,9.65240097045898,412.514770507812,0.167828246951103,1.0,34.115894317627,22.7142105102539,6.06197643280029,0.0,0.0,0.898287653923035,4.24890756607056,0.0,0.0,1.0,204.912719726562,1.40006458759308,2.8706750869751,0.0,-278.387878417969,0.513214528560638,1.67760372161865,2.23238754272461,-40.7701301574707,1.5621166229248,0.0070728100836277,0.717804193496704,14.0,0.0,0.0,0.0,0.31220617890358,0.0,104.208786010742,51.38,0.32890847325325,0.242071062326431,14.0,-141.574737548828,1.23193979263306,0.0,0.834999978542328,2.0,0.832171738147736,4.80735492706299,-20.7337341308594,5.0,0.0,1.0,149.0,0.0484365150332451,0.0414355918765068,0.0,-0.30292621254921,6.0,0.0,56.6374,64.0,0.0,0.0,10.4413108825684,0.0,5.0,6.72649192810059
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,4.04189395904541,0.0,3.46125650405884,5.4217095375061,2.24134039878845,0.0,1.5157356262207,0.0,5.97143983840942,7.27388143539429,0.0,0.877664387226105,28.9158992767334,16.3996658325195,1.12557101249695,0.0,142.049997329712,0.0,0.0,0.0,5.0,3.24147057533264,0.0,0.0,0.494939833879471,0.185260400176048,229.616744995117,-0.697156488895416,0.0,0.0,0.0,0.0,-0.129067793488503,1.41421353816986,0.444444444444444,1.0,0.0158113874495029,0.237448588013649,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.462949305772781,0.0,0.0,0.0,0.0,0.0,106.069999694824,0.505060195922852,6.0,2.0,0.711411714553833,0.0,0.0,-0.118600003421307,0.0,0.0850258320569992,0.0,0.0,0.0,1.0,69.2065658569336,1.0,1.01999998092651,127.0,97.4821701049805,0.153988659381866,1.0,11.650782585144,10.0,2.0,0.0,10.0,6.55263566970825,0.0,4.76033067703247,10.0,4.48000001907349,0.891955614089966,0.90824830532074,0.0,0.0,0.0,0.400000005960464,6.0,0.16666667163372,1.0,7.72534894943237,7.0,0.0,14.1778402328491,40.0,10.0,11.4082860946655,4.7603305785124,5.0,14.957594871521,2.0,4.48,0.0,1.30333185195923,1.0,13.3490324020386,281.257720947266,3.0,0.0,0.0,1.48899304866791,12.9294204711914,0.0,0.0,0.0,1.64746475219727,0.0,290.497650146484,1.0,9.0,0.207604467868805,0.0,10.0,331.804321289062,15.0,,273.773406982422,114.050003051758,0.0,140.554000854492,190.224716186523,0.0,0.0,0.0,0.0,0.38000077009201,8.04203510284424,0.0,16.016996383667,-0.181469455361366,0.0542981773614883,0.0,0.0,0.00625451374799013,3.7462592124939,-0.226648956537247,521.410705566406,11.9989995956421,0.34057354927063,79.2511978149414,1.0,0.228805154561996,1.3425544500351,-1.7875,0.0,1.45096266269684,0.0,0.0,0.0,0.0,186.95849609375,0.666666686534882,1.0,0.0,4.81245756149292,263.343811035156,0.620299577713013,0.0,15.1219654083252,31.4740772247314,2.17729997634888,0.0,0.0,0.217784494161606,1.35664415359497,0.333333343267441,2.0,0.0,183.212249755859,0.159661740064621,0.62807685136795,0.5,-258.066925048828,0.539031684398651,0.0958766639232635,0.27054163813591,-47.7771224975586,0.088755302131176,0.0140659604221582,0.0,9.0,0.333333343267441,0.0,1.0,0.0,0.0,67.8198089599609,116.88,0.275792300701141,0.195751592516899,9.0,-95.5288314819336,0.834881782531738,0.0,-0.767000019550323,2.0,0.37970045208931,4.32192802429199,-17.6856918334961,4.0,0.0,3.0,72.0,0.0,0.0,0.0,-0.334721833467484,4.0,,28.55,40.0,0.0,0.0,8.14626407623291,0.0,4.0,4.57458591461182
-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,7.47979211807251,0.0,7.85541725158691,10.8605623245239,6.85639619827271,0.0,6.10073471069336,0.0,6.04042387008667,10.051929473877,0.0,4.9997992515564,69.3286972045898,40.4984855651855,2.75821757316589,0.0,216.150994300842,3.18302011489868,12.0,2.25540161132812,7.0,5.48431921005249,0.0,0.0,0.4648177921772,0.445618152618408,137.519729614258,-0.603278458118439,6.74417209625244,0.0,0.0,0.0,-0.0803398117423058,16.8907260894775,0.0,0.0,0.111964896321297,0.277091830968857,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.295709252357483,0.0,0.0,0.0,0.0,0.0,457.029998779297,0.535182237625122,17.0,1.0,0.694603145122528,12.0,0.0,0.933700025081635,0.0,0.0482167750597,0.0,0.0,0.0,0.0,114.26114654541,0.0,2.67000007629395,442.0,148.297439575195,0.0227361861616373,0.0,10.2942581176758,32.0,2.0,1.0,12.055401802063,6.9443097114563,0.0,4.59183692932129,0.0,1.86555624008179,0.731498301029205,1.13996183872223,0.0,0.0,0.0,0.428571432828903,3.0,0.4793361723423,0.0,24.2877521514893,3.0,0.0,19.3234062194824,94.0,12.0554016620499,19.9962768554688,4.59183673469388,2.0,29.9925518035889,1.0,1.86555621653778,0.0,3.34963870048523,0.0,35.6530113220215,1130.69506835938,1.0,0.0,0.0,6.15172100067139,33.0916633605957,12.0,0.0,0.0,9.69198989868164,0.0,1375.77209472656,0.0,19.0,0.253966361284256,0.0,17.0,2025.474609375,25.0,0.0,2138.89282226562,54.3699989318848,0.0,324.540374755859,1632.7060546875,0.0,0.0,0.0,0.0,0.307959884405136,10.6616563796997,0.188411757349968,15.9969253540039,-0.0815299972891808,0.00599646335467696,5.0,0.416858673095703,-0.0590866655111313,32.5125961303711,-0.140664383769035,599.699279785156,11.8999996185303,0.543704628944397,59.4008674621582,0.0,0.29247310757637,1.40891683101654,2.1676,0.0,0.646330416202545,0.0,0.0,0.0,7.0,247.286346435547,0.75,0.0,0.0,8.80516242980957,320.948394775391,0.297623038291931,0.0,32.3803443908691,22.2790470123291,5.20322227478027,0.0,0.0,1.05523109436035,3.90353107452393,0.0,2.0,0.0,214.773742675781,1.53542292118073,2.9304678440094,0.0,-278.750885009766,0.569503009319305,1.92943596839905,2.1268515586853,-37.1218185424805,1.47175669670105,0.87179571390152,0.791752457618713,19.0,11.6217460632324,0.0,0.0,0.462897062301636,0.0,99.2383728027344,54.37,0.250395834445953,0.167824178934097,19.0,-128.799667358398,0.24692776799202,0.0,0.708999991416931,0.0,0.702376961708069,5.08746290206909,-17.1525115966797,0.0,0.0,1.0,211.0,0.0674590393900871,0.11022587865591,0.0,-0.359694421291351,6.0,0.0,61.4138,94.0,0.0,4.0,11.9911994934082,0.0,0.0,8.19837760925293
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,2.55873084068298,0.0,,,2.05209517478943,0.0,1.41861128807068,0.0,,6.64411687850952,0.0,0.492799282073975,8.89589977264404,,,0.0,92.0529975891113,0.20412415266037,5.0,0.0,4.0,3.99474692344666,0.0,0.0,,0.0833333358168602,,,3.30192732810974,0.0,0.0,0.0,,2.82842707633972,0.142857142857143,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,0.0,0.0,0.0,1.0,127.019996643066,,5.0,1.0,,5.0,0.0,-0.602800011634827,0.0,,0.0,0.0,0.0,0.0,,0.0,1.78999996185303,43.0,,,2.0,,4.0,0.0,0.0,5.14285707473755,,0.0,2.34375,2.0,1.1851851940155,,0.20412415266037,0.0,0.0,0.0,0.5,1.0,0.0,1.0,,2.0,0.0,8.54893779754639,30.0,5.14285714285714,7.99627590179443,2.34375,1.0,9.32836818695068,1.0,1.18518518518519,0.0,0.492799282073975,0.0,5.10656118392944,228.301025390625,1.0,0.0,0.0,0.594861328601837,2.66418385505676,5.0,0.0,0.0,0.20412415266037,0.0,239.709121704102,0.0,7.0,,0.0,7.0,272.952056884766,13.0,0.0,112.339195251465,33.3699989318848,0.0,,45.4687423706055,0.0,0.0,0.144337564706802,0.0,0.262317299842834,8.47524166107178,0.102062076330185,16.0007247924805,-0.106095008552074,-0.0934500396251678,1.0,0.102062076330185,0.107042357325554,,-0.0386559516191483,,11.9939661026001,,,0.0,,,0.7719,0.0,0.0,0.333333343267441,0.0,0.0,3.0,,1.0,1.0,0.0,3.7946195602417,,,1.0,14.4047584533691,,2.06494927406311,0.0,0.0,0.133492842316628,1.23747742176056,0.0,0.0,0.0,,0.126366481184959,0.735937893390656,0.0,,,0.0248451996594667,0.402544885873795,,0.107501164078712,0.363367825746536,0.0248451996594667,7.0,0.0,0.0,0.0,0.0,0.0,,33.37,0.169376835227013,,7.0,,,0.0,0.382999986410141,0.0,,3.80735492706299,,1.0,0.039283711463213,1.0,44.0,0.0277777779847383,0.0124225998297334,0.0,-0.404704570770264,3.0,0.0,24.6308,30.0,0.0,0.0,5.11288404464722,0.0,1.0,3.4318516254425
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,2.62954902648926,0.0,1.9655567407608,3.89661908149719,1.78202176094055,0.0,0.471404522657394,0.0,0.319242000579834,6.44700574874878,0.0,0.0,22.8313007354736,10.383885383606,1.1224125623703,0.0,98.0409984588623,0.0,0.0,0.0,4.0,3.05924677848816,0.0,0.0,0.432751148939133,0.150000005960464,85.7414474487305,-0.357760101556778,0.0,0.0,1.0,0.0,-0.0985294356942177,0.0,0.333333333333333,1.0,0.0223606806248426,0.404590845108032,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.495157301425934,0.0,0.0,0.0,0.0,0.0,79.0500030517578,0.56724888086319,6.0,1.0,0.468950837850571,0.0,0.0,0.425300002098083,0.0,0.0479131415486336,0.0,0.0,0.0,1.0,41.2512283325195,0.0,1.12999999523163,46.0,34.102840423584,0.207525968551636,0.0,3.48431897163391,6.0,1.0,0.0,7.0,13.6308660507202,0.0,3.06122446060181,7.0,2.66666674613953,0.680088698863983,0.569035589694977,0.0,0.0,0.0,0.5,5.0,0.235702261328697,0.0,4.70325088500977,5.0,0.0,9.62890243530273,26.0,7.0,7.74410200119019,3.06122448979592,3.0,9.35275650024414,2.0,2.66666666666667,0.0,1.27614235877991,0.0,8.07591533660889,173.517120361328,2.0,0.0,0.0,0.70710676908493,3.32793498039246,0.0,0.0,0.5,0.235702261328697,0.0,168.463088989258,1.0,6.0,0.288047820329666,0.0,7.0,178.251937866211,12.0,,120.336395263672,76.75,0.0,183.927917480469,26.9302577972412,0.0,0.0,0.0,0.0,0.161995515227318,7.08403491973877,0.0,15.9982595443726,-0.115917377173901,0.099287636578083,0.0,0.0,-0.0974544435739517,36.2699165344238,0.0330864191055298,222.938629150391,11.9966869354248,0.400186419487,39.4910774230957,1.0,0.128319650888443,1.4671905040741,0.0924,0.0,0.25,0.0,0.0,0.0,0.0,152.969650268555,1.0,1.0,0.0,3.74988913536072,126.46167755127,0.317950278520584,0.0,11.7579650878906,12.9207067489624,1.52700138092041,0.0,0.0,0.207906872034073,0.928863227367401,0.333333343267441,1.0,0.0,116.699729919434,0.0477985441684723,0.428999245166779,0.5,-96.4769439697266,0.571846783161163,0.00912870932370424,0.0386698320508003,-26.5703716278076,0.0,0.180880084633827,0.0,6.0,0.0,0.0,1.0,0.0,0.0,31.4703426361084,76.75,0.25370928645134,0.281978189945221,6.0,-26.0168762207031,0.8086496591568,0.0,-0.149000003933907,0.0,0.682049751281738,3.80735492706299,-7.16521549224854,2.0,0.0,2.0,36.0,0.0,0.0,0.0,-0.355067610740662,3.0,,23.9135,26.0,0.0,0.0,5.86180734634399,0.0,2.0,3.18073916435242
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,6.824462890625,0.0,5.87261629104614,11.6611661911011,5.01814985275269,0.0,3.77942204475403,0.0,0.113231964409351,9.02613162994385,0.0,2.55213809013367,56.4845008850098,84.9314193725586,4.52581644058228,0.0,197.092997550964,1.49578189849854,0.0,0.569035589694977,6.0,4.74305486679077,0.0,0.0,0.15037314593792,1.13975882530212,39.7033157348633,-0.161401480436325,0.75,0.0245071537792683,3.0,0.0,-0.0228461008518934,3.57165241241455,0.1875,0.0,0.207752674818039,0.24514028429985,0.0,0.0,0.0,0.0300150103867054,0.0,1.5,3.0,0.440198808908463,0.0,0.0,0.0,0.0,0.0,974.049987792969,0.849626839160919,5.0,0.0,0.91193825006485,0.0,0.0,-1.69229996204376,0.0,0.0278849266469479,0.0,3.0,0.0,3.0,240.02734375,0.0,1.89999997615814,277.0,257.630889892578,0.108285374939442,6.0,7.87774658203125,21.0,1.0,0.0,9.2421875,8.85231018066406,0.0,2.56790113449097,1.0,1.22222220897675,0.801103353500366,1.65688526630402,0.0,0.0,0.096225045621395,0.5,4.0,0.526099443435669,3.0,39.7088356018066,4.0,0.117851130664349,21.504846572876,86.0,9.2421875,25.4545764923096,2.5679012345679,4.0,30.7119560241699,0.0,0.897959183673469,0.5,3.12415623664856,0.0,29.7232933044434,658.260437011719,0.0,2.44297575950623,0.0,5.51616716384888,22.99338722229,0.0,0.0,3.07795667648315,7.33290529251099,0.0,830.572814941406,0.0,16.0,0.388110101222992,0.0,14.0,897.658264160156,32.0,0.0,981.677673339844,35.9099998474121,0.70710676908493,491.812561035156,901.077575683594,1.06066012382507,0.0,0.353553384542465,0.0,0.323306083679199,34.0557250976562,1.28617906570435,30.973762512207,-0.326708167791367,0.432383269071579,0.0,2.73115706443787,-0.347378015518188,371.664459228516,0.0576184168457985,570.497131347656,11.8900003433228,0.51135927438736,26.9643478393555,0.0,0.12770339846611,1.41184687614441,1.0205,0.0,0.0,0.0,0.0,1.0,0.0,451.590179443359,1.0,0.0,0.0,9.27441596984863,484.709686279297,0.074698269367218,3.0,35.5742721557617,14.8212814331055,5.8545241355896,0.0,0.0,1.86773252487183,5.5693998336792,0.0,0.0,0.0,79.9257202148438,2.75216841697693,3.85719609260559,0.0,-85.7874450683594,0.460288822650909,3.69058609008789,2.66695809364319,-12.1430654525757,1.92078721523285,2.86387920379639,1.20468366146088,16.0,0.75,0.547722578048706,0.0,0.458294034004211,0.0,42.4817886352539,35.91,0.27582386136055,0.25693279504776,16.0,-45.5973930358887,1.26273369789124,0.915329873561859,0.188999995589256,0.0,0.925301730632782,4.80735492706299,-6.45423221588135,3.0,0.367607325315475,0.0,145.0,0.90119993686676,1.61390435695648,0.0,-0.263217478990555,5.0,0.0,49.4511,86.0,0.0,0.0,10.0854215621948,0.0,3.0,6.54756593704224
-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%2C1-2H3,7.43748807907104,2.0,11.8502340316772,15.7350473403931,6.52149343490601,0.0,4.89777135848999,0.0,1.57158720493317,10.0171718597412,2.0,3.8245849609375,79.8580017089844,87.0321197509766,3.28670406341553,0.0,228.165994644165,2.57619261741638,12.0,1.61506271362305,9.0,4.9990086555481,0.0,0.0,0.297824412584305,0.451184451580048,85.3714828491211,-0.463853865861893,5.46963167190552,0.0,2.0,0.0,-0.0548083670437336,15.0080585479736,0.157894736842105,0.0,0.0670614913105965,0.222817689180374,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.360343307256699,0.0,0.0,0.0,0.0,0.0,919.039978027344,0.702175617218018,16.0,0.0,1.09362053871155,12.0,0.0,-0.975000023841858,0.0,0.0502053536474705,0.0,0.0,0.0,0.0,211.51448059082,0.0,2.55999994277954,613.0,329.428375244141,0.0380113087594509,0.0,15.1232242584229,28.0,0.0,0.0,14.4099721908569,3.42027568817139,0.0,6.43787002563477,2.0,3.32179927825928,0.787654519081116,1.13807117938995,0.0,0.142857149243355,0.0,0.444444447755814,4.0,0.319035589694977,0.0,48.0017623901367,4.0,0.0,20.268913269043,90.0,14.409972299169,20.660737991333,6.43786982248521,2.0,27.9931087493896,2.0,3.32179930795848,0.111111111938953,2.99437594413757,0.0,31.100040435791,1113.48059082031,0.0,2.41317749023438,0.0,4.12112474441528,23.9931087493896,12.0,0.0,2.7623987197876,5.2467827796936,0.0,1281.28930664062,0.0,19.0,0.208877921104431,0.0,18.0,1750.05871582031,34.0,0.0,1759.42346191406,70.5,0.0,463.470336914062,1331.70654296875,0.0,0.0,0.0,0.0,0.340085357427597,20.0033111572266,0.136082768440247,15.9982633590698,-0.178155511617661,-0.0531510189175606,6.0,0.310875236988068,0.0924159958958626,221.924850463867,-0.0247300174087286,854.807067871094,11.9961957931519,0.60947972536087,57.6359176635742,0.0,0.314833074808121,1.59182405471802,2.5352,0.0,0.0,0.0,0.0,0.0,6.0,385.383331298828,0.800000011920929,0.0,0.0,10.4352989196777,600.224670410156,0.155548423528671,0.0,39.1126861572266,27.5547962188721,5.52816295623779,0.111111111938953,0.0,0.945359408855438,3.91345882415771,0.0,0.0,0.0,163.458480834961,1.10783922672272,2.800288438797,0.0,-254.582397460938,0.622000992298126,1.17347240447998,1.78141415119171,-30.0811214447021,1.17809188365936,0.950625002384186,0.634576857089996,19.0,5.26933193206787,0.0,0.0,0.333140581846237,0.0,89.7128448486328,70.5,0.094812586903572,0.0797325149178505,19.0,-139.725463867188,0.598109781742096,0.0,0.882000029087067,0.0,0.844451546669006,5.16992521286011,-16.5097770690918,3.0,0.0,2.0,264.0,0.0481125228106976,0.0714758932590485,0.0,-0.375982999801636,8.0,0.0,73.8068,90.0,0.0,2.0,13.1209554672241,0.0,3.0,8.65139675140381
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,2.91421365737915,1.0,2.23458218574524,4.54573678970337,1.06066012382507,0.0,0.0,0.0,0.0,7.49042320251465,0.0,0.0,26.8162994384766,14.0052080154419,1.24229311943054,0.0,76.0539979934692,0.0,0.0,0.0,3.0,4.65437078475952,0.0,1.0,0.112655453383923,1.11237239837646,21.8432884216309,-0.0549022443592548,0.0,0.20412415266037,4.0,0.0,-0.0268728099763393,0.0,0.2,0.0,0.0,0.77616161108017,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.543794214725494,0.0,0.0,0.0,0.0,0.0,259.010009765625,0.887344539165497,0.0,0.0,0.432444274425507,0.0,0.0,0.981800019741058,0.0,0.0308065917342901,0.0,0.0,0.0,0.0,95.400291442871,0.0,1.89999997615814,28.0,46.4930000305176,0.235134929418564,3.0,3.31208181381226,3.0,0.0,0.0,6.0,16.9539222717285,0.0,1.63265311717987,6.0,5.33333349227905,0.607770144939423,1.56066012382507,0.0,0.0,0.353553384542465,0.333333343267441,1.0,0.0,0.0,6.49230432510376,1.0,0.0,6.77446889877319,24.0,6.0,5.66418409347534,1.63265306122449,1.0,7.99627590179443,0.0,5.33333333333333,2.44948983192444,1.06066012382507,0.0,3.0,208.438781738281,0.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,198.32487487793,0.0,5.0,0.273287534713745,3.36358571052551,6.0,230.946090698242,18.0,0.0,79.263427734375,9.22999954223633,0.0,306.047119140625,0.0,0.0,0.0,0.0,0.0,0.168171614408493,15.0344839096069,0.0,15.9949159622192,-0.0867317318916321,-0.0128095149993896,0.0,0.0,0.0154554387554526,254.013122558594,0.0,159.796249389648,11.8900003433228,0.442522644996643,18.9125232696533,0.0,0.118683159351349,1.46915674209595,1.4313,0.0,0.0,0.0,0.0,0.0,0.0,290.951751708984,0.5,0.0,0.0,4.90824842453003,141.794326782227,0.0666176527738571,0.0,17.603515625,10.101185798645,2.11237239837646,0.0,0.0,0.61237245798111,2.31649661064148,0.0,0.0,0.0,36.9386405944824,0.20412415266037,0.61237245798111,0.0,-18.0019187927246,0.482839912176132,0.0,0.0,-8.81133651733398,0.0,0.963931262493134,0.0,5.0,0.0,0.0,0.0,0.0,0.0,12.1118259429932,9.23,0.13202939927578,0.123332180082798,5.0,-5.90265655517578,1.06886148452759,0.0,1.32000005245209,0.0,0.933382332324982,3.58496260643005,-2.88915276527405,1.0,0.0,0.0,24.0,0.0,0.0,0.0,-0.378271877765656,2.0,0.0,26.762,24.0,0.0,0.0,5.207106590271,1.0,1.0,2.56066012382507
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,1.73205077648163,0.0,1.74837613105774,3.52908158302307,0.0,0.0,0.0,0.0,6.17570829391479,6.43870115280151,0.0,0.0,19.9312992095947,7.73484563827515,1.51904106140137,0.0,48.0439987182617,0.0,0.0,0.0,2.0,5.170485496521,0.0,0.0,0.201651781797409,0.353553384542465,0.0,-0.0547199286520481,0.0,0.0,2.0,0.0,-0.0157188531011343,0.0,0.0,0.0,0.0,0.368415772914886,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333333104848862,0.0,0.0,0.0,0.0,0.0,109.0,0.798348248004913,2.0,0.0,0.216638594865799,0.0,0.0,1.79589998722076,0.0,0.028104156255722,0.0,0.0,0.0,0.0,55.9185638427734,1.0,1.89999997615814,9.0,15.173978805542,0.074145182967186,2.0,1.96849429607391,0.0,0.0,0.0,4.0,9.1530818939209,0.0,1.33333337306976,4.0,,0.994768679141998,0.577350258827209,0.0,0.0,0.0,0.5,0.0,0.0,0.0,3.51082158088684,0.0,0.0,4.0,12.0,4.0,3.0,1.33333333333333,0.0,3.0,0.0,0.0,1.5,0.0,0.0,0.0,124.397674560547,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,1.0,101.47240447998,0.0,3.0,0.430435240268707,0.0,4.0,83.0596542358398,12.0,0.0,0.0,0.0,0.0,264.656036376953,0.0,0.0,0.0,0.0,0.0,0.00335499970242381,8.74565601348877,0.0,12.1100368499756,-0.00190073996782303,0.000223240029299632,0.0,0.0,0.0,157.919326782227,0.0,71.8166732788086,11.8900003433228,0.494018852710724,11.5980243682861,0.0,0.121564693748951,1.42615008354187,1.5824,0.0,0.0,0.0,0.0,0.0,0.0,211.287689208984,1.0,0.0,0.0,3.20710682868958,57.3347129821777,0.0,0.0,12.3743438720703,7.43793439865112,1.35355341434479,0.0,0.0,0.0,1.20710682868958,0.0,1.0,0.0,53.3683624267578,0.0,0.0,0.0,-14.4819602966309,0.598798155784607,0.0,0.0,-4.16008949279785,0.0,3.22525691986084,0.0,3.0,0.0,0.0,0.0,0.0,0.0,14.1242589950562,0.0,0.048163253813982,0.196872562170029,3.0,-3.83273816108704,0.261664390563965,0.0,1.84800004959106,3.0,1.0,3.0,-1.10099291801453,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.175211980938911,1.0,0.0,20.488,12.0,0.0,1.0,3.5773503780365,0.0,0.0,1.73205077648163
-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%29,13.347635269165,0.0,9.91434001922607,17.1682319641113,9.89836502075195,0.0,8.96189975738525,0.0,0.431309461593628,12.5283632278442,0.0,6.99062824249268,121.12149810791,218.090713500977,4.78235483169556,0.0,385.264989852905,5.17554903030396,12.0,3.88387799263,14.0,3.79633736610413,0.0,0.0,0.367988616228104,1.10829472541809,214.579223632812,-0.925823867321014,14.8815784454346,0.0,2.0,0.0,-0.0731776356697083,30.4315414428711,0.25,0.0,0.215764567255974,0.155744194984436,12.0,0.0,0.0,0.0,0.0,0.0,6.0,0.419832020998001,0.0,0.0,0.0,0.0,0.0,2730.06005859375,0.632011413574219,7.0,3.0,1.59007966518402,16.0,0.0,0.716099977493286,0.0,0.0470262803137302,0.0,5.0,0.0,1.0,292.370941162109,1.0,3.44000005722046,2476.0,735.577087402344,0.143959894776344,2.0,21.7545413970947,47.0,1.0,0.0,24.638671875,3.55276966094971,0.0,11.2276544570923,11.0,6.29250907897949,0.960716545581818,2.40474414825439,0.0,0.0,0.0,0.5,3.0,0.403665900230408,2.0,83.7373123168945,5.0,0.0,34.9599075317383,154.0,24.638671875,34.4087104797363,11.2276543209877,5.0,49.9277038574219,2.0,6.29250891795482,0.5,4.3781533241272,1.0,50.8208618164062,2160.64477539062,3.0,4.16670608520508,1.0,7.96338081359863,56.2303924560547,12.0,0.0,4.53799104690552,11.2098627090454,0.0,2580.85205078125,0.0,32.0,0.278558373451233,0.0,30.0,3730.67065429688,58.0,0.0,3974.01171875,82.6900024414062,0.0,465.570678710938,3958.04418945312,0.0,0.0,0.0641500279307365,0.0,0.508023798465729,34.7507972717285,0.376823514699936,18.9984073638916,-0.174432784318924,-0.0170141793787479,4.0,0.725091516971588,-0.133374333381653,179.575057983398,0.106785535812378,1711.19152832031,11.9883785247803,0.435289680957794,81.7566833496094,0.0,0.183111295104027,1.3824737071991,3.2934,1.0,1.47084140777588,0.0,0.0,0.0,8.0,429.862487792969,1.0,2.0,0.0,17.1495342254639,1081.49255371094,0.315488129854202,1.0,65.7752075195312,31.984920501709,10.1655149459839,0.0,0.0,2.08867263793945,8.01928520202637,0.0,1.0,0.0,250.28742980957,3.31490421295166,5.4524245262146,0.0,-629.699035644531,0.527351975440979,4.2758412361145,4.24827909469604,-49.7717590332031,2.97621965408325,0.512799203395844,1.92477440834045,32.0,11.4635934829712,0.0,0.0,1.25209808349609,0.0,170.232971191406,85.52,0.334944665431976,0.103899396955967,32.0,-428.289733886719,2.47153663635254,0.0,2.04299998283386,7.0,0.684511840343475,5.90689039230347,-33.8522567749023,8.0,0.0372678004205227,3.0,680.0,0.160255745053291,0.274382889270782,2.0,-0.392150163650513,13.0,0.0,113.6921,154.0,0.0,2.0,21.8361339569092,1.0,8.0,14.2737646102905
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,3.69608855247498,0.0,4.66821146011353,7.27175712585449,2.86651206016541,0.0,1.85521471500397,0.0,0.428518325090408,7.57672929763794,0.0,0.724344193935394,38.9272994995117,28.5045146942139,1.60656452178955,0.0,150.072997093201,0.333333343267441,0.0,0.16666667163372,7.0,3.34167456626892,0.0,0.0,0.327361315488815,0.115432038903236,103.973709106445,-0.408757984638214,1.10520946979523,0.0,1.0,0.0,-0.0815185755491257,1.31037068367004,0.5,0.0,0.0141421351581812,0.315409749746323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.446307003498077,0.0,0.0,0.0,0.0,0.0,331.059997558594,0.672638714313507,6.0,2.0,0.839886844158173,0.0,0.0,0.0143999997526407,0.0,0.0459810271859169,0.0,0.0,0.0,1.0,86.8345260620117,0.0,1.35000002384186,176.0,108.425476074219,0.13710318505764,4.0,5.93593645095825,12.0,1.0,0.0,11.0,8.81184387207031,0.0,6.69421482086182,11.0,4.44444465637207,0.656183660030365,0.402368932962418,0.0,0.0,0.0,0.428571432828903,6.0,0.117851130664349,3.0,13.7556161880493,6.0,0.0,14.4033708572388,42.0,11.0,12.2423791885376,6.69421487603306,4.0,14.017219543457,2.0,4.44444444444444,0.0,1.11785113811493,0.0,15.2938442230225,375.6611328125,2.0,0.965489387512207,0.0,1.50592231750488,13.1548585891724,0.0,0.333333343267441,0.333333343267441,1.0648478269577,0.0,381.028472900391,1.41421353816986,10.0,0.220932096242905,0.0,11.0,415.246032714844,22.0,,396.278686523438,85.4899978637695,0.0,255.324691772461,290.23193359375,0.0,0.0,0.0,0.0,0.307690382003784,14.9632768630981,0.0,15.9987049102783,-0.191014602780342,0.0798303931951523,0.0,0.0,-0.0298642683774233,124.0576171875,-0.0459855310618877,448.636108398438,11.9963998794556,0.582728326320648,45.8104019165039,2.0,0.231473550200462,1.62696850299835,-0.104,0.0,0.577757060527802,0.0,0.0,0.0,0.0,241.678009033203,0.75,2.0,0.0,6.2656364440918,301.769989013672,0.289379835128784,0.0,21.8407230377197,16.5209102630615,3.20918464660645,0.0,0.0,0.246069297194481,1.70274019241333,0.0,1.0,0.0,117.620391845703,0.238944873213768,0.982183933258057,0.0,-146.866104125977,0.597933113574982,0.141161993145943,0.467294007539749,-29.289493560791,0.165347322821617,0.000207360004424118,0.070295438170433,10.0,0.0,0.0,1.0,0.0198938716202974,0.0,42.2608184814453,85.49,0.236346185207367,0.189249560236931,10.0,-52.7687530517578,0.996981024742126,0.0,-0.633000016212463,2.0,0.710620164871216,4.45943164825439,-10.5236682891846,5.0,0.0,2.0,107.0,0.0,0.0,0.0,-0.418947279453278,6.0,0.0,40.1916,42.0,0.0,0.0,8.69023418426514,0.0,5.0,5.25674867630005
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,4.80440902709961,2.0,7.38394212722778,11.3144569396973,3.99413347244263,0.0,3.13182878494263,0.0,0.629645228385925,8.94060325622559,0.0,2.22964811325073,57.9244995117188,55.6435470581055,3.39233708381653,0.0,164.118995666504,1.31221628189087,6.0,0.770279943943024,8.0,4.86938667297363,0.0,0.0,0.216416105628014,0.235702261328697,28.9345264434814,-0.225703448057175,4.55655384063721,0.0,2.0,0.0,-0.0324533060193062,7.67819404602051,0.307692307692308,0.0,0.0138888889923692,0.331758260726929,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.347760766744614,0.0,0.0,0.0,0.0,0.0,573.02001953125,0.783583879470825,8.0,0.0,0.817210853099823,6.0,0.0,1.2393000125885,0.0,0.0419566668570042,0.0,0.0,0.0,0.0,165.129684448242,1.0,2.45000004768372,256.0,172.216094970703,0.0475654937326908,0.0,8.84179878234863,17.0,0.0,0.0,11.0769233703613,5.02638864517212,0.0,5.671875,3.0,3.0,0.758163273334503,0.537457466125488,0.0,0.333333343267441,0.0,0.5,2.0,0.0833333358168602,1.0,30.8483734130859,2.0,0.0,14.5489377975464,58.0,11.0769230769231,14.3283681869507,5.671875,0.0,17.3283672332764,0.0,3.0,0.458566069602966,1.42534029483795,0.0,19.1028366088867,673.650634765625,0.0,3.90690088272095,0.0,2.22720551490784,15.6604595184326,6.0,0.0,2.62798619270325,2.5791871547699,1.0,735.050476074219,0.0,13.0,0.299823224544525,0.0,13.0,924.038940429688,27.0,,894.884338378906,18.4599990844727,0.0,430.125854492188,641.37451171875,0.0,0.0,0.0,0.0,0.309429407119751,19.1368980407715,0.0680413842201233,15.9982604980469,-0.176810875535011,-0.0449164845049381,3.0,0.144337564706802,0.15249215066433,260.3642578125,-0.120921172201633,478.760620117188,11.9962329864502,0.394278764724731,34.1586723327637,0.0,0.239458456635475,1.21894145011902,2.4323,0.0,0.0,0.0,0.0,0.0,3.0,359.712341308594,1.0,0.0,0.0,8.04011154174805,375.149139404297,0.0630298927426338,0.0,30.2991027832031,19.2606449127197,4.13282871246338,0.0,0.0,0.492496848106384,2.68213486671448,0.0,0.0,0.0,99.3480606079102,0.624802708625793,1.82799136638641,0.0,-103.611511230469,0.476901978254318,0.60365754365921,1.1742707490921,-14.8980274200439,0.713634252548218,1.53586447238922,0.349420428276062,13.0,1.65096366405487,0.0,0.0,0.167217239737511,0.0,45.6067581176758,18.46,0.106572493910789,0.101118057966232,13.0,-47.5639381408691,0.538177728652954,0.0,2.54399991035461,3.0,0.936970114707947,4.70043992996216,-6.8390941619873,4.0,0.0,0.0,151.0,0.0240562614053488,0.0366521999239922,1.0,-0.374986231327057,7.0,0.0,53.447,58.0,0.0,1.0,9.6817979812622,0.0,4.0,6.31239175796509
-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,8.66962051391602,0.0,7.14065790176392,11.2024736404419,7.77773332595825,0.0,7.16763401031494,0.0,1.7431423664093,11.2300806045532,0.0,6.44055080413818,2.88579988479614,42.0983352661133,4.00377178192139,0.0,238.180994033813,4.93668413162231,16.0,3.95706343650818,8.0,3.94892573356628,0.0,0.0,0.531472325325012,0.548986315727234,0.0,-0.409192472696304,11.3588514328003,0.0,0.0,0.0,-0.0406031087040901,23.7199459075928,0.0454545454545455,0.0,0.125559389591217,0.164554670453072,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0721567049622536,0.0,0.0,0.0,6.0,0.0,619.030029296875,0.46852770447731,19.0,0.0,0.360730022192001,19.0,1.0,-0.0465999990701675,0.0,0.0300843212753534,0.0,0.0,0.0,0.0,120.823028564453,0.0,2.89000010490417,596.0,93.0243682861328,0.00518130790442228,0.0,7.75808715820312,37.0,2.0,0.0,12.7190084457397,6.94982767105103,0.0,4.77685928344727,3.0,1.91920030117035,0.781172275543213,1.327721118927,0.0,0.0,0.0,0.5,2.0,0.440702944993973,0.0,29.2364253997803,0.0,0.0,20.9089260101318,110.0,12.7190082644628,23.2731170654297,4.77685950413223,0.0,34.7710227966309,0.0,1.9192003331945,0.0,3.5546669960022,0.0,38.8269233703613,1428.90856933594,0.0,0.0,0.0,6.40637397766113,35.4911079406738,19.0,0.0,0.0,10.1799898147583,0.0,1781.34252929688,0.0,22.0,0.357400685548782,0.0,19.0,2711.5166015625,28.0,0.0,2907.99926757812,34.1399993896484,0.0,507.816986083984,2313.82104492188,0.0,0.0,0.0,0.0,0.0570435300469398,11.0948629379272,0.234708055853844,15.9959239959717,0.000557304476387799,-0.016223045065999,1.0,0.556452393531799,-0.0115081313997507,-31.9643383026123,-0.00129100040066987,390.979736328125,11.8500003814697,0.520525693893433,35.8962783813477,0.0,0.228063508868217,1.10923647880554,5.0154,0.0,0.5,0.0,0.0,0.0,9.0,237.926330566406,1.0,0.0,0.0,9.9598627090454,183.184829711914,0.0,0.0,36.8651351928711,15.2773294448853,6.06482315063477,0.0,1.0,1.33495843410492,4.69783401489258,0.0,0.0,0.0,269.890655517578,2.0941755771637,3.70234870910645,0.0,-207.794891357422,0.516554057598114,2.83492112159729,2.8791196346283,-20.6189479827881,2.20071029663086,0.00217155995778739,1.37704575061798,22.0,10.6712808609009,0.0,0.0,0.903378665447235,0.0,137.055068969727,45.82,0.162157222628593,0.17430254817009,22.0,-105.521774291992,0.0580434650182724,0.0,6.95699977874756,0.0,1.0,5.24792766571045,-10.4706516265869,1.0,0.0,0.0,264.0,0.0865562632679939,0.171763509511948,0.0,-0.154957488179207,7.0,0.0,78.968,110.0,0.0,6.0,12.9827632904053,0.0,1.0,9.25401973724365
-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%2C1H3,10.9136419296265,4.0,9.39435195922852,15.681097984314,10.2500095367432,0.0,9.78564262390137,0.0,2.17591333389282,10.6924905776978,0.0,7.89913558959961,90.2273025512695,106.264053344727,5.76025676727295,0.0,312.19199180603,6.41362047195435,12.0,5.16561126708984,9.0,5.18460464477539,0.0,0.0,0.323717057704926,0.692337870597839,143.647201538086,-0.681745290756226,3.63587737083435,0.0,1.0,0.0,-0.0703242421150208,18.3096237182617,0.0357142857142857,0.0,0.155708998441696,0.170732736587524,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.259667009115219,0.0,0.0,0.0,0.0,0.0,1048.06005859375,0.676282942295074,18.0,1.0,1.42424595355988,16.0,0.0,-1.13530004024506,0.0,0.0514924451708794,0.0,2.0,0.0,0.0,218.259323120117,1.0,2.77999997138977,1132.0,459.652221679688,0.0335747338831425,1.0,16.6183490753174,47.0,1.0,1.0,16.1938781738281,4.59484910964966,0.0,6.02055168151855,2.0,2.33333325386047,0.802364945411682,1.70031785964966,0.0,1.51622176170349,0.0,0.444444447755814,5.0,0.577658295631409,0.0,62.0926132202148,6.0,0.0,28.6468143463135,142.0,16.1938775510204,31.3209190368652,6.02055164954029,2.0,48.7558479309082,1.0,2.33333333333333,0.0,4.83660221099854,0.0,54.306022644043,1693.7197265625,1.0,0.944173991680145,0.0,9.52715587615967,56.4026641845703,12.0,0.0,2.4911732673645,14.2630453109741,0.0,2133.458984375,0.0,28.0,0.367337614297867,0.0,24.0,3328.45458984375,36.0,0.0,3513.75122070312,74.2200012207031,0.0,424.449401855469,3183.3310546875,0.0,0.0,0.196418553590775,0.0,0.74701189994812,21.7404842376709,0.522165536880493,15.9999418258667,-0.328907459974289,0.0975417047739029,8.0,1.01781952381134,-0.480904787778854,200.291473388672,0.585340082645416,1196.40649414062,11.8999996185303,0.436927646398544,69.2036437988281,0.0,0.199315741658211,1.21640956401825,3.0064,0.0,0.25,1.39629077911377,0.0,0.0,4.0,384.194030761719,0.800000011920929,0.0,0.0,12.6072568893433,809.109252929688,0.252856999635696,3.0,44.4935150146484,29.2526836395264,7.4696249961853,0.0,0.0,1.65968954563141,5.75286388397217,0.0,1.0,0.0,183.902557373047,2.53753423690796,4.50429058074951,0.0,-387.297180175781,0.519814908504486,3.10514354705811,3.43170738220215,-39.9509620666504,2.33435201644897,1.28890609741211,1.52248334884644,28.0,21.3672943115234,0.0,0.0,1.02271699905396,0.0,104.474418640137,78.13,0.260079950094223,0.103427432477474,28.0,-220.022201538086,0.526488661766052,0.0,1.65199995040894,0.0,0.747142970561981,5.58496236801147,-22.6960048675537,1.0,0.0793816149234772,1.0,391.0,0.166238144040108,0.245645403862,2.0,-0.359740793704987,8.0,0.0,85.5888,142.0,0.0,3.0,16.4219207763672,1.0,1.0,11.6858720779419
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,4.05680131912231,0.0,2.76942586898804,5.47035884857178,3.36260867118835,0.0,2.27177762985229,0.0,1.2962634563446,7.49679899215698,0.0,1.5618349313736,39.0746002197266,18.8203258514404,1.86671352386475,0.0,148.080997467041,1.20710682868958,0.0,0.603553414344788,7.0,3.29763245582581,0.0,0.0,0.274651437997818,0.200000002980232,0.0,-0.166583105921745,5.23410606384277,0.0,0.0,0.0,-0.0359518602490425,0.0,0.181818181818182,0.0,0.0,0.266352832317352,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.0,0.410187065601349,0.0,0.0,0.0,0.0,0.0,331.059997558594,0.725348591804504,3.0,0.0,0.439942449331284,0.0,0.0,-0.469199985265732,0.0,0.0276204962283373,0.0,0.0,0.0,2.0,94.5531463623047,0.0,1.35000002384186,158.0,57.3488998413086,0.152498096227646,4.0,3.60048270225525,15.0,2.0,0.0,9.09090900421143,0.980592250823975,0.0,4.79289960861206,2.0,2.84444451332092,0.696138501167297,0.40824830532074,0.0,0.0,0.0,0.428571432828903,6.0,0.0,5.0,9.03728199005127,6.0,0.0,13.9888906478882,48.0,9.09090909090909,13.4916486740112,4.79289940828402,2.0,15.4364137649536,0.0,2.84444444444444,0.0,0.98559856414795,0.0,17.6854667663574,452.192657470703,0.0,0.0,0.0,1.15226519107819,10.3807144165039,0.0,0.200000002980232,0.0,0.986532926559448,0.0,488.458953857422,2.0,11.0,0.341241508722305,0.0,11.0,577.057800292969,21.0,,623.486877441406,65.3399963378906,0.0,361.047729492188,248.72021484375,0.0,0.0,0.0,0.0,0.125104576349258,14.1680698394775,0.0,16.0168724060059,-0.0555891506373882,0.039472121745348,0.0,0.0,-0.023014223203063,162.723175048828,-0.0435129255056381,218.984680175781,11.9989995956421,0.476955860853195,22.9526557922363,2.0,0.129695281386375,1.2461416721344,0.2327,0.0,0.142857149243355,0.0,0.0,0.0,0.0,261.885467529297,0.75,0.0,0.0,6.14088487625122,158.840225219727,0.0,1.0,21.4719295501709,9.97231769561768,3.53005933761597,0.0,0.0,0.364492356777191,2.42417883872986,0.0,0.0,0.0,99.1622772216797,0.378715604543686,1.67962336540222,0.0,-60.1444549560547,0.3589988052845,0.299803733825684,1.0535089969635,-12.9803380966187,0.648854851722717,0.220148637890816,0.419041931629181,11.0,0.0,0.0,0.0,0.114640727639198,0.0,35.8023147583008,65.34,0.173792064189911,0.0763963386416435,11.0,-21.7150192260742,0.834219336509705,0.0,-0.153999999165535,0.0,1.0,4.45943164825439,-4.68652153015137,2.0,0.0,0.0,112.0,0.0,0.0,0.0,-0.275196433067322,6.0,0.0,34.9134,48.0,0.0,0.0,8.10444831848145,0.0,2.0,5.36370325088501
-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%29,7.10056400299072,2.0,6.04022741317749,10.9603786468506,4.54611206054688,0.0,3.31613230705261,0.0,1.80494058132172,9.7864465713501,0.0,2.74084258079529,61.6183013916016,77.1494903564453,3.39372539520264,0.0,224.130994796753,1.70748269557953,6.0,1.04676640033722,8.0,4.29689455032349,0.0,0.0,0.386705577373505,0.331849694252014,197.531356811523,-0.822033882141113,8.56995296478271,0.0,0.0,0.0,-0.083186574280262,9.42196369171143,0.411764705882353,2.0,0.0481125228106976,0.153296291828156,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.501945376396179,0.0,0.0,0.0,0.0,0.0,689.059997558594,0.613294422626495,6.0,2.0,1.30370187759399,6.0,0.0,1.86329996585846,0.0,0.0765048414468765,0.0,1.0,0.0,0.0,162.08967590332,0.0,2.00999999046326,564.0,344.559844970703,0.139267608523369,2.0,20.2197265625,19.0,0.0,0.0,15.0588235855103,4.98999977111816,0.0,8.16326522827148,11.0,6.47933864593506,0.777906477451324,1.14982986450195,0.0,0.25,0.0,0.5,6.0,0.0833333358168602,2.0,34.8991012573242,6.0,0.0,20.8178520202637,76.0,15.0588235294118,19.3249225616455,8.16326530612245,6.0,25.4269866943359,4.0,6.47933884297521,0.0,1.52015936374664,0.0,21.3249225616455,813.869079589844,4.0,0.0,0.0,1.80274939537048,21.0993919372559,6.0,0.0,0.0,2.38158059120178,0.0,889.7373046875,0.0,17.0,0.309635758399963,0.0,17.0,1095.99645996094,31.0,0.0,1047.97192382812,106.620002746582,0.0,316.563415527344,919.112365722656,0.0,0.0,0.0,0.0,0.51091593503952,19.1368980407715,0.102062076330185,15.9979295730591,-0.420172512531281,0.238688826560974,1.0,0.0589255653321743,-0.103510238230228,116.488136291504,0.146987944841385,1092.82958984375,11.8500003814697,0.430165261030197,82.0965194702148,0.0,0.16332246363163,1.32586872577667,1.789,0.0,0.125,1.15470051765442,0.0,0.0,5.0,315.291442871094,1.0,2.0,0.0,9.0892391204834,670.226318359375,0.384231418371201,0.0,34.1031036376953,39.330738067627,4.94866752624512,0.125,0.0,0.596261382102966,3.33992052078247,0.0,2.0,0.0,198.803314208984,0.661472856998444,2.11344957351685,0.0,-422.603302001953,0.393758028745651,0.678584933280945,1.32482039928436,-42.7657852172852,0.859748303890228,3.47188687324524,0.396211087703705,17.0,1.94416129589081,0.0,0.0,0.196899726986885,0.0,102.203742980957,106.62,0.276499420404434,0.129555895924568,17.0,-217.258148193359,1.52642583847046,0.0,2.32599997520447,3.0,0.615768551826477,5.08746290206909,-21.9856662750244,7.0,0.0,4.0,213.0,0.0320750139653683,0.0185185186564922,0.0,-0.326867401599884,7.0,0.0,61.798,76.0,0.0,1.0,12.6733617782593,1.0,7.0,8.09222412109375
-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,7.91611242294312,1.0,10.0890169143677,12.5830726623535,6.07945203781128,0.0,4.59700202941895,0.0,0.830720663070679,9.72992134094238,0.0,3.56158638000488,15.7361001968384,53.6035690307617,1.60061204433441,0.0,277.041993141174,2.30855226516724,12.0,1.36995851993561,11.0,3.56416296958923,0.0,0.0,0.608852922916412,0.591416001319885,15.6918544769287,-0.612685739994049,6.39426708221436,0.0,0.0,0.0,-0.063666433095932,13.0106897354126,0.157894736842105,0.0,0.0509984381496906,0.305923640727997,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.393562525510788,0.0,0.0,0.0,0.0,0.0,370.059997558594,0.39114710688591,16.0,0.0,0.393609464168549,12.0,1.0,1.2878999710083,0.0,0.0281578991562128,0.0,0.0,0.0,0.0,134.10009765625,0.0,2.11999988555908,667.0,134.944274902344,0.0710036158561707,0.0,9.65359783172607,25.0,2.0,0.0,14.4099721908569,4.80050897598267,0.0,6.43787002563477,3.0,3.99583768844604,0.965000927448273,1.39516818523407,0.0,0.0,0.0,0.454545468091965,3.0,0.284517794847488,0.0,26.5926284790039,1.0,0.0,36.1089019775391,90.0,14.409972299169,24.8407764434814,6.43786982248521,0.0,36.9063415527344,0.0,3.99583766909469,0.0,2.78576731681824,0.0,38.7280426025391,1047.96740722656,0.0,0.0,0.0,3.45401000976562,34.7267036437988,12.0,0.0,0.0,4.3356409072876,0.0,1191.30029296875,0.0,19.0,0.127203583717346,0.0,18.0,1572.40515136719,25.0,0.0,1460.42578125,43.3699989318848,0.0,569.831848144531,1075.4404296875,0.0,2.0,0.0,0.0,0.232480511069298,11.6644487380981,0.151374712586403,34.9698524475098,-0.0574504658579826,-0.0544153526425362,5.0,0.291233360767365,0.0108154136687517,-127.471900939941,-0.0737953186035156,589.209655761719,11.8500003814697,0.482550531625748,53.765323638916,0.0,0.351344585418701,1.42414104938507,5.2171,2.0,0.5,0.333333343267441,0.0,0.0,7.0,229.025894165039,0.833333313465118,0.0,0.0,10.4811973571777,230.467666625977,0.0267996918410063,0.0,33.6535491943359,16.487117767334,5.69029808044434,0.0,1.0,0.91360330581665,4.27145290374756,0.0,0.0,0.0,356.497802734375,1.06673061847687,2.69974112510681,0.0,-358.742004394531,0.548027992248535,1.11805987358093,1.76791286468506,-37.278205871582,1.06872153282166,1.65868639945984,0.533206284046173,19.0,3.08133912086487,0.0,0.0,0.22688926756382,0.0,208.737915039062,55.05,0.219878777861595,0.125786408782005,19.0,-210.051956176758,0.893443703651428,0.0,4.76300001144409,0.0,0.97320032119751,5.16992521286011,-21.8272724151611,3.0,0.0,0.0,316.0,0.0518340393900871,0.0881382301449776,0.0,-0.358482837677002,10.0,0.0,71.8,90.0,0.0,0.0,13.1209554672241,0.0,3.0,8.55855083465576
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,3.90812683105469,0.0,7.32160425186157,9.44954395294189,2.64565467834473,0.0,1.66538822650909,0.0,0.758858919143677,7.62592554092407,0.0,0.709772825241089,36.4803009033203,34.013858795166,1.2928524017334,0.0,146.084997177124,0.45412415266037,0.0,0.268728733062744,7.0,3.35397243499756,0.0,0.0,0.304389595985413,0.120710678398609,83.8876037597656,-0.315008610486984,3.96540641784668,0.0,1.0,0.0,-0.0576993450522423,1.20855021476746,0.6,1.0,0.0158113874495029,0.323197364807129,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.615084111690521,0.0,0.0,0.0,0.0,0.0,419.049987792969,0.695610404014587,6.0,1.0,0.719877660274506,0.0,0.0,-0.478100001811981,0.0,0.0417061299085617,0.0,0.0,0.0,1.0,125.49494934082,0.0,1.57000005245209,182.0,129.873001098633,0.0883733406662941,2.0,7.52419519424438,11.0,1.0,0.0,11.0,9.25031566619873,0.0,6.69421482086182,11.0,5.28925609588623,0.871007680892944,0.5,0.0,0.0,0.0,0.428571432828903,5.0,0.16666667163372,4.0,16.6595802307129,5.0,0.0,13.6289024353027,42.0,11.0,11.744101524353,6.69421487603306,3.0,13.5189418792725,2.0,5.28925619834711,0.0,1.08925569057465,0.0,13.4082860946655,410.783996582031,2.0,1.80720400810242,0.0,1.17258894443512,11.4906749725342,0.0,0.0,0.16666667163372,0.71129447221756,0.0,410.78466796875,1.0,10.0,0.136816367506981,0.0,11.0,433.722747802734,24.0,,392.755645751953,76.75,0.0,340.859191894531,295.199462890625,0.0,0.0,0.0,0.0,0.157817542552948,15.8296909332275,0.0,15.9982614517212,-0.112798593938351,0.0917155593633652,0.0,0.0,-0.0830141082406044,166.169784545898,0.0257975794374943,439.564605712891,11.9963550567627,0.365997135639191,42.2221527099609,1.0,0.331107705831528,1.56011557579041,1.6528,0.0,0.25,0.0,3.0,0.0,0.0,295.458282470703,0.75,1.0,0.0,6.57831621170044,305.765716552734,0.197500258684158,0.0,24.1323089599609,17.7145442962646,3.60312223434448,0.0,0.0,0.203561648726463,2.23550534248352,0.333333343267441,1.0,0.0,129.288497924805,0.164600849151611,1.31651949882507,0.5,-133.798889160156,0.579034268856049,0.10823579877615,0.696967363357544,-24.5076103210449,0.321456432342529,0.228579610586166,0.179264962673187,10.0,0.0,0.0,1.0,0.0733632668852806,0.0,54.9148750305176,76.75,0.253987193107605,0.225514903664589,10.0,-56.8306503295898,0.835087776184082,0.0,1.76999998092651,5.0,0.802499711513519,4.45943164825439,-10.4095287322998,6.0,0.0,2.0,111.0,0.0,0.0,0.0,-0.355059564113617,6.0,,42.3815,42.0,0.0,0.0,8.69023418426514,0.0,6.0,5.21874380111694
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,5.01218461990356,0.0,2.86716723442078,6.40826559066772,3.50547456741333,0.0,2.86981725692749,1.0,0.859652578830719,10.4406290054321,1.0,1.97514450550079,41.7888984680176,27.8837985992432,2.22547936439514,0.0,154.103996276855,0.817513883113861,0.0,0.40129292011261,6.0,4.12540102005005,0.0,1.0,0.281863749027252,0.771656513214111,108.003021240234,-0.33440563082695,9.98957538604736,0.125,0.0,0.0,-0.0769928619265556,2.33747792243958,0.25,0.0,0.0,0.279419660568237,0.0,0.0,4.90827941894531,0.0,0.0,0.0,6.0,0.493809670209885,0.0,0.0,0.0,0.0,0.0,709.030029296875,0.718136250972748,3.0,1.0,0.852003157138824,0.0,0.0,-2.05229997634888,0.0,0.0379687659442425,0.0,0.0,0.0,0.0,101.569961547852,1.0,2.11999988555908,193.0,120.503486633301,0.205300286412239,1.0,5.37013149261475,15.0,1.0,0.0,10.0833330154419,8.18036556243896,0.0,4.296875,4.0,2.77777767181396,0.582192480564117,1.11535501480103,0.0,0.0,0.125,0.5,1.0,0.0,7.0,13.0808038711548,2.0,0.0,13.9089260101318,56.0,10.0833333333333,12.8303689956665,4.296875,3.0,17.6048374176025,1.0,2.77777777777778,0.0,1.79064047336578,1.0,16.1627388000488,660.860717773438,1.0,0.0,0.0,3.11923670768738,15.4911079406738,0.0,0.0,0.0,3.09226155281067,0.0,736.605102539062,0.0,12.0,0.347282648086548,0.0,12.0,968.069641113281,29.0,0.0,841.606750488281,63.3199996948242,0.0,268.076080322266,548.79931640625,0.0,0.0,0.0,0.0,0.222288012504578,18.8825187683105,0.0883883461356163,15.9982604980469,-0.102290071547031,0.0143602387979627,0.0,0.125,0.00916536804288626,164.072967529297,-0.0866198390722275,446.183563232422,11.9962692260742,0.514347910881042,43.2346687316895,0.0,0.0855627954006195,1.51788914203644,-0.6812,0.0,0.5,0.0,5.0,0.0,0.0,270.076049804688,1.0,0.0,0.0,7.38255977630615,320.420593261719,0.28718164563179,0.0,29.8794803619385,14.279260635376,4.60374641418457,0.0,0.0,1.35362613201141,3.83529949188232,0.0,1.0,0.0,106.003074645996,1.95459342002869,2.87345194816589,0.0,-125.762969970703,0.509731590747833,1.57940626144409,2.07564449310303,-28.9554080963135,1.36618435382843,4.21193552017212,0.54738312959671,12.0,0.0,0.0,0.0,0.210281640291214,0.5,39.8655395507812,67.77,0.279297709465027,0.218680948019028,12.0,-47.2968254089355,1.31561875343323,0.0,1.39100003242493,2.0,0.712818324565887,4.58496236801147,-10.8895244598389,3.0,0.0,2.0,108.0,0.0883883461356163,0.125,0.0,-0.351368337869644,5.0,0.0,45.7176,56.0,0.0,0.0,9.02709770202637,0.0,3.0,5.68426895141602
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,4.72284078598022,1.0,4.53553819656372,6.76997232437134,3.80187177658081,0.0,3.1080687046051,0.0,11.7894926071167,8.57438373565674,0.0,2.60960268974304,44.7696990966797,19.4072151184082,2.0094199180603,0.0,140.096996307373,1.43704426288605,6.0,0.811929047107697,6.0,4.12385606765747,0.0,0.0,0.34992054104805,0.219913199543953,105.138633728027,-0.27420175075531,6.63197565078735,0.0,0.0,0.0,-0.0601150915026665,8.44211196899414,0.0,0.0,0.0240562614053488,0.354353904724121,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.129105433821678,0.0,0.0,0.0,0.0,0.0,290.019989013672,0.650079429149628,9.0,0.0,0.509409725666046,6.0,0.0,0.767099976539612,0.0,0.0534730888903141,0.0,0.0,0.0,0.0,85.0329666137695,1.0,2.23000001907349,144.0,66.6328048706055,0.0332370921969414,0.0,6.99449157714844,14.0,1.0,0.0,7.63888883590698,7.23567485809326,0.0,3.1640625,0.0,1.60000002384186,0.860635697841644,0.622008442878723,0.0,0.0,0.0,0.5,2.0,0.0833333358168602,2.0,10.5865087509155,2.0,0.0,12.5489377975464,56.0,7.63888888888889,12.9962759017944,3.1640625,1.0,18.1028366088867,0.0,1.6,0.0,1.29197371006012,0.0,15.6604595184326,552.516235351562,0.0,0.0,0.0,1.95425176620483,8.99627590179443,6.0,0.0,0.0,2.71106457710266,0.0,629.067138671875,0.0,12.0,0.296813607215881,0.0,11.0,830.081115722656,19.0,0.0,700.335083007812,26.2999992370605,0.0,256.529663085938,352.019012451172,0.0,0.0,0.0,0.0,0.244870468974113,11.6196556091309,0.151374712586403,15.9977855682373,-0.141916289925575,0.0529459789395332,2.0,0.282117545604706,-0.0294161457568407,108.557960510254,-0.00431009288877249,283.407409667969,11.9967565536499,0.522722363471985,41.081241607666,0.0,0.252461969852448,1.22188186645508,1.5382,0.0,0.0,0.5,0.0,0.0,4.0,235.113128662109,1.0,0.0,0.0,6.04011106491089,184.237335205078,0.29070457816124,1.0,22.7783432006836,19.3395214080811,3.64682960510254,0.0,0.0,0.441986858844757,2.58179330825806,0.0,1.0,0.0,126.555168151855,0.569400668144226,1.79486393928528,0.0,-99.1700744628906,0.570054054260254,0.627074122428894,1.22033607959747,-21.7417221069336,0.839010834693909,0.588442385196686,0.366250514984131,12.0,1.65096366405487,0.0,0.0,0.177149802446365,0.0,45.7709922790527,26.3,0.266850382089615,0.340491086244583,12.0,-35.8666725158691,0.225014179944992,0.0,0.76800000667572,0.0,0.709295392036438,4.45943164825439,-7.86329174041748,0.0,0.0,0.0,108.0,0.0532932952046394,0.0708615332841873,0.0,-0.303208827972412,5.0,0.0,40.398,56.0,0.0,1.0,7.68179845809937,0.0,0.0,5.36017322540283
-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%29,6.80844497680664,0.0,12.4624919891357,14.8231287002563,5.01264619827271,0.0,4.16757678985596,0.0,4.7878565788269,9.65201568603516,0.0,3.26419067382812,72.6998977661133,56.7836570739746,1.85972452163696,0.0,198.159995079041,1.82764005661011,12.0,1.4064017534256,10.0,4.73535633087158,0.0,0.0,0.362167239189148,0.341202259063721,71.0170669555664,-0.391959220170975,12.7816572189331,0.0,1.0,0.0,-0.0425055250525475,12.6058540344238,0.117647058823529,0.0,0.0277777779847383,0.321722656488419,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.311272829771042,0.0,0.0,0.0,0.0,0.0,660.02001953125,0.637832760810852,15.0,1.0,0.690301060676575,12.0,0.0,1.89709997177124,0.0,0.040498536080122,0.0,0.0,0.0,0.0,189.326782226562,1.0,2.77999997138977,483.0,204.900848388672,0.0337926298379898,1.0,12.0211095809937,20.0,0.0,0.0,12.4567470550537,11.2787857055664,0.0,6.07438039779663,4.0,3.76923084259033,0.910574018955231,0.945705771446228,0.0,0.0,0.0,0.5,2.0,0.0833333358168602,0.0,30.3509769439697,2.0,0.0,17.1344566345215,78.0,12.4567474048443,17.6644630432129,6.07438016528926,2.0,23.3841133117676,1.0,3.76923076923077,0.0,1.58503758907318,0.0,20.6644630432129,945.531494140625,1.0,1.38443660736084,0.0,2.47384715080261,17.8303699493408,12.0,0.0,1.19389832019806,2.98875188827515,0.0,1061.57495117188,0.0,17.0,0.125460997223854,0.0,16.0,1370.71142578125,29.0,0.0,1261.087890625,32.5900001525879,0.0,473.802398681641,980.95751953125,0.0,0.0,0.0,0.0,0.131079733371735,15.5316905975342,0.185395404696465,15.9949188232422,-0.0749018043279648,0.0134195536375046,3.0,0.165963649749756,-0.00085377017967403,150.187942504883,-0.00292302411980927,589.636474609375,11.8500003814697,0.551712930202484,45.2222290039062,1.0,0.380559772253036,1.42822051048279,3.9615,0.0,0.0,0.0,0.0,0.0,9.0,347.503692626953,1.0,1.0,0.0,9.09057998657227,376.089447021484,0.130349725484848,0.0,35.2103080749512,22.0643901824951,5.15287113189697,0.0,0.0,0.55823427438736,3.57191634178162,0.0,1.0,0.0,197.315765380859,0.715137958526611,2.26532983779907,0.0,-213.547012329102,0.565234780311584,0.718232333660126,1.54585325717926,-23.1578369140625,1.00666975975037,3.59898829460144,0.461227238178253,17.0,2.00414514541626,0.0,0.0,0.287189811468124,0.0,107.501472473145,32.59,0.137399479746819,0.202459469437599,17.0,-116.344573974609,0.500912487506866,0.0,2.74399995803833,2.0,0.869650304317474,5.0,-12.6168413162231,2.0,0.0,1.0,255.0,0.0598527938127518,0.0423489958047867,0.0,-0.348235309123993,9.0,0.0,67.2758,78.0,0.0,2.0,11.3804693222046,0.0,2.0,7.75402021408081
-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%29,7.05489540100098,0.0,8.6412410736084,12.5400676727295,4.63336229324341,0.0,3.63458013534546,0.0,0.0366172306239605,9.8947925567627,0.0,2.39183592796326,60.3378982543945,72.5701675415039,2.9829797744751,0.0,227.593996047974,1.90850913524628,0.0,0.875172734260559,9.0,4.4922046661377,0.0,1.0,0.371967881917953,1.04173386096954,92.009391784668,-0.654206335544586,0.142857149243355,0.125,3.0,0.0,-0.0614163875579834,1.63976919651031,0.1875,0.0,0.0,0.154014647006989,0.0,0.0,0.81649661064148,0.0,0.0,0.0,0.0,0.380789697170258,0.0,0.0,1.0,0.0,0.0,849.070007324219,0.628032147884369,4.0,0.0,1.10456466674805,6.0,0.0,1.18340003490448,1.0,0.0320539027452469,0.0,2.0,1.0,0.0,186.881362915039,0.0,1.67999994754791,456.0,328.681518554688,0.0730336010456085,4.0,9.53816986083984,20.0,0.0,0.0,14.0625,0.571549355983734,0.0,6.07438039779663,6.0,4.81663513183594,0.893857419490814,1.90403020381927,0.0,0.0,0.25,0.444444447755814,5.0,0.0,1.0,36.4226493835449,5.0,0.0,25.8726825714111,76.0,14.0625,19.7797756195068,6.07438016528926,6.0,30.235387802124,2.0,4.81663516068053,0.595275402069092,2.39749026298523,0.0,26.4238719940186,965.335815429688,2.0,1.76032793521881,0.0,3.52449893951416,28.9024486541748,0.0,4.0612621307373,2.13413596153259,3.75694727897644,0.0,1074.71862792969,0.0,16.0,0.237875878810883,1.56827390193939,16.0,1408.24291992188,33.0,0.0,1277.3681640625,84.2699966430664,0.0,453.487243652344,1132.23889160156,0.0,1.0,0.0,0.0,0.453916877508163,23.6245193481445,0.0680413842201233,34.9688529968262,-0.367327481508255,0.345910608768463,0.0,0.164266422390938,-0.34142929315567,139.682174682617,0.174907580018044,959.403625488281,11.9530153274536,0.411995202302933,50.9877281188965,1.0,0.26681786775589,1.3049932718277,1.09278,1.0,0.0,0.0,0.0,0.0,0.0,342.589416503906,0.800000011920929,0.0,0.0,10.3901281356812,602.536315917969,0.168670877814293,1.0,35.9554824829102,17.4852962493896,5.5685772895813,0.0,0.0,0.906518399715424,4.39143514633179,0.968096256256104,1.0,4.0,202.9072265625,1.14153695106506,2.19350671768188,0.0,-356.867340087891,0.512208342552185,1.02706205844879,1.47768831253052,-33.5024337768555,0.838843941688538,1.40043556690216,0.592630088329315,16.0,1.5,0.0,0.0,0.202830567955971,0.94494080543518,110.685203552246,89.75,0.306596636772156,0.0970291495323181,16.0,-194.669937133789,0.915846347808838,0.0,0.544000029563904,3.0,0.831329107284546,5.0,-18.275463104248,3.0,0.0,4.0,214.0,0.020833333954215,0.0433563962578773,0.0,-0.43003985285759,8.0,0.0,60.8114,76.0,0.0,0.0,12.1817979812622,1.0,3.0,7.46465682983398
-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%29,6.76628255844116,0.0,7.68465280532837,10.7365980148315,5.58511114120483,0.0,4.19562721252441,0.0,2.37359595298767,10.1661405563354,1.0,2.9540581703186,19.2633991241455,49.7718124389648,2.25698781013489,1.0,228.191997528076,2.15935635566711,6.0,1.43055689334869,10.0,3.58039736747742,0.0,0.0,0.459592163562775,0.396617084741592,25.7414245605469,-0.627841949462891,4.25141477584839,0.0,0.0,0.0,-0.0565062910318375,9.28654956817627,0.176470588235294,0.0,0.0339391753077507,0.20823435485363,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.299634635448456,0.0,0.0,0.0,0.0,0.0,601.070007324219,0.540407836437225,9.0,0.0,0.738242983818054,11.0,1.0,-0.47189998626709,0.0,0.0482046045362949,0.0,2.0,0.0,0.0,109.611755371094,0.0,1.67999994754791,472.0,149.738967895508,0.0740418061614037,1.0,9.77741527557373,21.0,2.0,0.0,12.4567470550537,0.441576570272446,0.0,5.55765581130981,2.0,3.02972650527954,0.87833434343338,1.03745746612549,0.0,0.0,0.0,0.5,5.0,0.25,1.0,25.2473449707031,4.0,0.0,25.1166439056396,80.0,12.4567474048443,22.4712314605713,5.55765595463138,3.0,31.5262813568115,2.0,3.02972651605232,0.0,2.42793583869934,0.0,27.4687175750732,1015.02001953125,1.0,0.0,0.0,3.05008983612061,22.6650505065918,6.0,0.5,0.0,3.25661945343018,0.0,1167.0078125,0.288675129413605,17.0,0.21021443605423,0.0,16.0,1560.53942871094,28.0,0.0,1306.734375,125.0,0.0,424.626800537109,1036.8095703125,0.0,0.0,0.117851130664349,0.0,0.174915611743927,15.9944839477539,0.234708055853844,31.9720726013184,-0.098772220313549,0.037061370909214,2.0,0.323895931243896,-0.0191033855080605,36.3968086242676,0.00737108942121267,615.241271972656,11.9989995956421,0.524204850196838,47.1584625244141,0.0,0.286807835102081,1.34106934070587,2.5271,0.0,0.5,0.0,0.0,0.0,4.0,243.382522583008,1.0,0.0,0.0,8.89976978302002,332.481201171875,0.0571563951671124,1.0,32.7455177307129,21.7098236083984,5.25416564941406,0.0,1.0,0.784009456634521,3.84432291984558,1.15470051765442,0.0,2.0,206.985717773438,0.959335803985596,2.77505731582642,0.111111111938953,-282.760070800781,0.517229914665222,0.891325294971466,1.85767018795013,-25.4486389160156,1.09794175624847,0.222689613699913,0.638539612293243,17.0,2.18224716186523,0.0,0.0,0.343377232551575,0.0,93.2197875976562,125.0,0.191225305199623,0.104883171617985,17.0,-127.346153259277,0.794957041740417,0.0,2.20499992370605,0.0,0.942843616008759,5.0,-11.4612588882446,3.0,0.079056940972805,3.0,252.0,0.106834717094898,0.114541046321392,0.0,-0.275425553321838,9.0,0.0,64.1821,80.0,0.0,1.0,11.5436058044434,0.0,3.0,7.70270872116089
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,6.43796873092651,3.0,3.51079320907593,6.84096956253052,3.10926818847656,0.0,2.18477773666382,0.0,0.253234624862671,7.17100620269775,0.0,1.71696293354034,25.5303001403809,30.4619407653809,2.0226936340332,0.0,222.044995307922,0.925776898860931,0.0,0.736781120300293,8.0,2.76168203353882,0.0,0.0,0.729118406772614,0.209138229489326,35.4277076721191,-0.878949165344238,0.5,0.0,0.0,0.0,-0.0824280008673668,2.0,0.571428571428571,0.0,0.0,0.167047291994095,0.0,0.0,0.0,0.0,0.0,0.56462162733078,1.0,0.522446811199188,0.0,0.0,0.0,0.0,0.0,151.119995117188,0.270881623029709,4.0,0.0,0.326546669006348,0.0,3.0,-0.0697999969124794,0.0,0.0270664785057306,0.0,1.0,0.0,0.0,46.9263954162598,0.0,0.469999998807907,424.0,56.5695762634277,0.191125363111496,2.0,4.68888330459595,14.0,6.0,0.0,15.0,2.90196347236633,0.0,8.18685150146484,15.0,10.2857141494751,0.827918946743011,1.42886900901794,0.0,0.908560276031494,0.0,0.5,9.0,0.0,2.0,14.3361978530884,0.0,0.0,23.0501861572266,62.0,15.0,19.9774703979492,8.18685121107266,0.0,25.7971458435059,0.0,10.2857142857143,0.0,1.21957874298096,0.0,18.8704147338867,314.39013671875,0.0,0.0,0.0,1.33776438236237,20.9774398803711,0.0,0.0,0.0,1.70570075511932,0.0,331.524932861328,0.0,14.0,0.295673549175262,0.0,15.0,379.246215820312,20.0,0.0,346.561798095703,130.110000610352,0.0,380.788360595703,320.957824707031,0.0,0.0,0.0,0.0,0.397429376840591,11.0220346450806,0.0,16.0174407958984,-0.230479955673218,0.141419127583504,0.0,0.0,0.00772737246006727,-190.725494384766,-0.194886401295662,501.746734619141,11.9989995956421,0.357879757881165,45.5733604431152,0.0,0.134900838136673,1.32220387458801,0.5495,0.0,2.65669870376587,4.69194936752319,0.0,0.0,0.0,112.745277404785,1.0,0.0,0.0,7.00743913650513,135.913970947266,0.0851185470819473,0.0,19.131965637207,11.2655029296875,3.27271676063538,0.0,3.0,0.209531024098396,1.98977029323578,0.0,0.0,0.0,303.470794677734,0.198431700468063,0.966812252998352,0.0,-365.832763671875,0.441877275705338,0.153724387288094,0.51867014169693,-34.3078575134277,0.255696803331375,0.00487203989177942,0.0892033651471138,14.0,0.0,0.0,0.0,0.0338578522205353,0.0,126.309410095215,165.15,0.286354571580887,0.143301486968994,14.0,-152.265472412109,1.30748271942139,0.0,0.976000010967255,3.0,0.914881467819214,4.90689039230347,-14.2794818878174,8.0,0.0,0.0,172.0,0.0,0.0,0.0,-0.215013846755028,7.0,0.0,44.263,62.0,0.0,0.0,11.8449354171753,0.0,8.0,6.9135913848877
-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%29,23.9040203094482,0.0,24.9178695678711,39.6431121826172,17.9319324493408,0.0,14.3518753051758,0.0,0.140352264046669,13.0747861862183,0.0,11.8503341674805,216.126693725586,1438.87707519531,11.154465675354,0.0,712.612988471985,7.91806697845459,24.0,6.58596801757812,22.0,6.05255746841431,2.0,0.0,0.434786379337311,2.26886677742004,210.751251220703,-1.65266108512878,0.0,0.0969458445906639,2.0,0.0,-0.068244993686676,47.9925193786621,0.236363636363636,0.0,0.37337201833725,0.0760462805628777,24.0,6.0,0.0,0.0323152802884579,0.0,0.100000001490116,1.0,0.389584600925446,3.0,0.0,0.0,0.0,0.0,6099.14013671875,0.565213620662689,23.0,3.0,2.14842653274536,24.0,0.0,3.1363000869751,0.0,0.0489621721208096,0.0,1.0,0.0,2.0,794.029296875,0.0,3.99000000953674,11608.0,3018.1748046875,0.0900731310248375,6.0,68.7835540771484,85.0,6.0,0.0,42.1487617492676,0.0403154604136944,0.0,18.2975158691406,4.0,11.5200004577637,0.78441995382309,6.21711492538452,0.0,0.0,0.866025388240814,0.5,7.0,1.63237142562866,4.0,406.751861572266,10.0,0.433012694120407,77.0734558105469,272.0,42.1487603305785,84.0140609741211,18.2975156226185,11.0,102.307243347168,1.0,11.52,0.0714285746216774,10.0041255950928,3.0,102.32585144043,4438.853515625,4.0,6.44281196594238,0.0,13.6474103927612,99.3236923217773,24.0,0.0,2.87610626220703,17.6677513122559,0.0,5192.74267578125,0.0,55.0,0.2813720703125,0.0,51.0,7390.044921875,89.0,0.0,7795.8310546875,194.729995727539,0.0,974.504150390625,7518.0634765625,0.0,0.0,0.0,0.0,0.773475348949432,64.9298629760742,0.416666656732559,31.97438621521,-0.462437689304352,0.104948818683624,8.0,0.483413755893707,-0.0123328743502498,154.589599609375,0.0143486065790057,4505.259765625,11.9989995956421,0.293121427297592,138.920440673828,0.0,0.221416085958481,1.19619297981262,7.0693,0.0,3.39011836051941,0.0,0.0,0.0,16.0,669.922485351562,1.0,0.0,0.0,29.2396697998047,2546.43408203125,0.177810832858086,0.0,108.576133728027,58.0326805114746,18.4021816253662,0.0,0.0,3.99150061607361,14.3043632507324,0.0,2.0,0.0,515.332885742188,4.81934833526611,10.0005569458008,0.0,-1958.82556152344,0.513486921787262,5.37068271636963,6.83288860321045,-80.8877563476562,4.77353096008301,9.83637809753418,2.81403040885925,55.0,9.47722816467285,0.0,1.0,1.98990857601166,0.0,610.801147460938,204.42,0.315474957227707,0.077561654150486,55.0,-2321.70849609375,3.57077932357788,0.0,0.791000008583069,2.0,0.822189152240753,6.67242527008057,-95.8726501464844,13.0,0.0,3.0,1827.0,0.143186122179031,0.182125136256218,4.0,-0.302091628313065,21.0,0.0,191.9459,272.0,0.0,6.0,36.9761161804199,0.0,13.0,24.0613613128662
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,1.92166829109192,0.0,1.80762159824371,3.52318787574768,1.39384686946869,0.0,0.288675129413605,0.0,0.0,10.7745018005371,0.0,0.0,35.636100769043,8.62317657470703,1.01218211650848,0.0,231.293996810913,0.0,0.0,0.0,4.0,6.09799766540527,0.0,0.0,0.665242314338684,0.566946685314178,0.0,-0.298972636461258,0.5,0.0,0.0,0.0,-0.0988162085413933,2.0,0.4,0.0,0.0,0.3819200694561,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.346866458654404,0.0,0.0,0.0,0.0,0.0,70.0299987792969,0.334757685661316,0.0,0.0,0.150446519255638,0.0,0.0,2.49469995498657,0.0,0.0170025993138552,0.0,1.0,0.0,0.0,28.2427234649658,0.0,1.46000003814697,31.0,12.6928215026855,0.199644237756729,2.0,1.43446946144104,4.0,0.0,0.0,6.0,21.4370918273926,0.0,3.20000004768372,6.0,3.0,0.64533132314682,0.288675129413605,0.0,0.0,0.0,0.5,0.0,0.0,2.0,3.81304740905762,0.0,0.0,100.228935241699,20.0,6.0,18.2570877075195,3.2,0.0,23.9097633361816,0.0,3.0,0.0,0.577350258827209,0.0,73.4994583129883,433.149627685547,0.0,0.0,0.0,0.288675129413605,19.6369514465332,0.0,0.0,0.0,0.0,0.0,403.634490966797,0.0,5.0,0.287291556596756,0.0,6.0,368.651885986328,11.0,0.0,222.678283691406,0.0,0.0,290.461120605469,43.3590660095215,0.0,1.0,0.0,0.0,0.116667233407497,8.46603488922119,0.0,78.91943359375,-0.0204532295465469,-0.0550944581627846,0.0,0.0,-0.00328892027027905,-95.992935180664,0.0205029882490635,130.538787841797,11.9988794326782,0.308224409818649,33.6408615112305,0.0,0.134798154234886,1.24349868297577,2.3836,3.0,0.0,0.0,0.0,0.0,0.0,97.2340927124023,1.0,0.0,0.0,7.05337905883789,43.6988639831543,0.0,0.0,16.8939647674561,4.93859386444092,4.14090394973755,0.0,0.0,1.75631833076477,3.15693640708923,0.0,0.0,0.0,193.227020263672,1.26254642009735,3.37808275222778,0.0,-86.8399276733398,0.588407874107361,0.0,0.642857134342194,-28.7022666931152,0.0,6.2235279083252,0.0,5.0,0.0,0.0,0.0,0.0,0.0,56.1249389648438,0.0,0.102133847773075,0.173232227563858,5.0,-25.2236232757568,0.703384160995483,0.0,3.0550000667572,3.0,1.0,3.58496260643005,-8.33689212799072,2.0,0.0,0.0,29.0,0.0,0.0,0.0,-0.191176891326904,3.0,2.0,37.229,20.0,0.0,0.0,4.99156379699707,0.0,2.0,2.80806040763855
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,3.71515321731567,0.0,2.22881960868835,5.03128910064697,3.04611206054688,0.0,2.14388990402222,0.0,0.542976200580597,7.20128965377808,0.0,1.59341299533844,33.8841018676758,16.0971851348877,2.08734512329102,0.0,136.069997787476,0.745812296867371,0.0,0.353553384542465,6.0,3.22278666496277,0.0,0.0,0.291933476924896,0.200000002980232,0.0,-0.168391302227974,3.53277564048767,0.0,0.0,0.0,-0.0378645360469818,0.0,0.2,0.0,0.0,0.254487782716751,0.0,0.0,0.0,0.0,0.0,0.5,1.0,0.382645189762115,0.0,0.0,0.0,0.0,0.0,234.059997558594,0.708066523075104,3.0,0.0,0.408422619104385,0.0,0.0,-0.486900001764297,0.0,0.0288972090929747,0.0,0.0,0.0,2.0,84.8503189086914,0.0,1.24000000953674,121.0,48.9428443908691,0.142135426402092,2.0,3.46286296844482,11.0,2.0,0.0,8.10000038146973,0.854462385177612,0.0,4.0,2.0,2.28571438789368,0.51672500371933,0.40824830532074,0.0,0.0,0.0,0.5,6.0,0.0,4.0,7.73891067504883,6.0,0.0,12.9888906478882,44.0,8.1,12.4916486740112,4.0,2.0,14.4640312194824,0.0,2.28571428571429,0.0,0.932625710964203,0.0,13.7130851745605,367.281616210938,0.0,0.0,0.0,1.22850155830383,9.46347427368164,0.0,0.25,0.0,1.35230541229248,0.0,400.615081787109,2.30940103530884,10.0,0.414872825145721,0.0,10.0,482.839569091797,18.0,,379.424194335938,65.3399963378906,0.0,346.170227050781,185.4072265625,0.0,0.0,0.0,0.0,0.127787634730339,11.9816560745239,0.0833333358168602,16.0168724060059,-0.0815860629081726,0.107379138469696,0.0,0.117851130664349,-0.100789979100227,144.052856445312,0.0290541704744101,199.675796508789,11.9989995956421,0.503776252269745,23.1109275817871,2.0,0.0822438150644302,1.36044299602509,0.1902,0.0,0.16666667163372,0.0,0.0,0.0,0.0,245.111541748047,1.0,0.0,0.0,5.43377828598022,141.383743286133,0.0,1.0,18.3783435821533,10.0033531188965,3.03005933761597,0.0,0.0,0.312513738870621,2.11838674545288,0.0,0.0,0.0,101.05867767334,0.360740959644318,1.38988673686981,0.0,-58.2920532226562,0.474021583795547,0.32061642408371,0.898887276649475,-13.1075754165649,0.543834984302521,0.237071603536606,0.159938678145409,10.0,0.0,0.0,0.0,0.0480618439614773,0.0,34.9835052490234,65.34,0.1746636480093,0.170945376157761,10.0,-20.1789722442627,0.715124428272247,0.0,-0.017000000923872,0.0,1.0,4.32192802429199,-4.53745222091675,2.0,0.0,0.0,90.0,0.0500000007450581,0.0447213612496853,0.0,-0.274756222963333,5.0,,30.0464,44.0,0.0,0.0,7.39734125137329,0.0,2.0,4.86370325088501
-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,8.01701831817627,0.0,7.90473079681396,11.051664352417,7.26169109344482,0.0,6.58201360702515,0.0,3.87766671180725,10.1118154525757,0.0,5.23861265182495,70.934196472168,35.9274368286133,3.14692997932434,0.0,232.149993896484,3.45582246780396,12.0,2.42318892478943,7.0,5.49807024002075,0.0,0.0,0.456344544887543,0.500499069690704,159.161376953125,-0.718478739261627,4.81319952011108,0.0,0.0,0.0,-0.0922693833708763,16.0331611633301,0.0,0.0,0.123337551951408,0.22842188179493,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.22936287522316,0.0,0.0,0.0,0.0,0.0,478.040008544922,0.543655455112457,18.0,2.0,0.855942964553833,12.0,0.0,0.370599985122681,0.0,0.0513700172305107,0.0,0.0,0.0,0.0,130.789855957031,0.0,2.55999994277954,512.0,205.918380737305,3.42347561854695e-07,0.0,12.3583364486694,35.0,2.0,2.0,13.0050001144409,8.20955753326416,0.0,4.83555555343628,0.0,1.98347103595734,0.794486939907074,1.35069239139557,0.0,0.0,0.0,0.428571432828903,4.0,0.533291578292847,0.0,24.8756771087646,4.0,0.0,21.0978755950928,100.0,13.005,21.3283672332764,4.83555555555556,2.0,32.6567344665527,2.0,1.98347107438017,0.0,3.76783084869385,0.0,39.6492881774902,1189.06872558594,2.0,0.0,0.0,7.07157707214355,38.8624114990234,12.0,0.0,0.0,11.0662279129028,0.0,1456.04833984375,0.0,20.0,0.284747153520584,0.0,18.0,2170.16137695312,26.0,0.0,2336.44018554688,74.5999984741211,0.0,331.322967529297,1853.97216796875,0.0,0.0,0.0,0.0,0.366812855005264,10.6616563796997,0.17311979830265,15.9979286193848,-0.0878835543990135,0.021934911608696,6.0,0.462436646223068,-0.104478187859058,42.8246459960938,-0.156254231929779,772.229187011719,11.8999996185303,0.535361468791962,70.452880859375,0.0,0.286439388990402,1.30670952796936,1.8732,0.0,1.25397157669067,0.0,0.0,0.0,6.0,266.654479980469,0.75,0.0,0.0,9.17502498626709,419.826629638672,0.324498385190964,0.0,33.1823425292969,25.1961898803711,5.34349584579468,0.0,0.0,1.15068924427032,4.05764627456665,0.0,2.0,0.0,223.829849243164,1.68299055099487,3.02830338478088,0.0,-352.402587890625,0.541985213756561,2.10549235343933,2.20604062080383,-45.2566871643066,1.50037264823914,0.137344360351562,0.82978481054306,20.0,14.3172817230225,0.0,0.0,0.478003054857254,0.0,109.785034179688,74.6,0.252414166927338,0.138346612453461,20.0,-172.847946166992,3.78351046492753e-06,0.0,0.206000000238419,0.0,0.675501644611359,5.16992521286011,-22.197696685791,0.0,0.0,2.0,224.0,0.0637375190854073,0.116054050624371,0.0,-0.360632389783859,6.0,0.0,63.0786,100.0,0.0,4.0,12.861442565918,0.0,0.0,8.6090612411499
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.70710676908493,0.0,1.27676117420197,1.89190638065338,0.0,0.0,0.0,0.0,9.8094720840454,3.85553574562073,0.0,0.0,10.1890001296997,2.67729997634888,0.615145206451416,0.0,43.019998550415,0.0,0.0,0.0,2.0,2.7268283367157,0.0,0.0,0.407641172409058,0.0,56.9698371887207,-0.116575188934803,0.0,0.0,0.0,0.0,-0.0552340820431709,0.0,0.0,0.0,0.0,0.752966582775116,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.566980123519897,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.592358827590942,2.0,0.0,0.169399827718735,0.0,0.0,0.543099999427795,0.0,0.0413756333291531,0.0,0.0,0.0,0.0,57.5866889953613,2.0,1.57000005245209,4.0,16.468355178833,2.35348296406812e-10,0.0,4.02236890792847,0.0,0.0,0.0,3.0,42.8963813781738,0.0,2.0,3.0,0.0,0.554946601390839,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.785393536090851,0.0,0.0,4.50204420089722,6.0,3.0,2.58178520202637,2.0,0.0,1.58178508281708,0.0,0.0,0.0,0.0,0.0,0.0,36.8776245117188,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,25.1212348937988,0.0,2.0,0.325145691633224,0.0,3.0,10.5563592910767,6.0,0.0,0.0,0.0,0.0,254.824783325195,0.0,0.0,0.0,0.0,0.0,0.0702685862779617,4.48262119293213,0.0,19.0001316070557,-0.0280794370919466,-0.00705485558137298,0.0,0.0,0.0,57.5939674377441,0.0,89.1654739379883,11.9978256225586,0.655269145965576,30.1223907470703,0.0,0.256140738725662,2.02424478530884,1.0994,1.0,0.0,0.0,0.0,0.0,0.0,184.694290161133,1.0,0.0,0.0,1.66242146492004,52.8179550170898,0.182715907692909,0.0,6.07737922668457,12.9007005691528,0.626466155052185,0.0,0.0,0.0,0.154303357005119,0.0,0.0,0.0,127.100326538086,0.0,0.0,0.0,-36.3475189208984,0.801995575428009,0.0,0.0,-17.2216892242432,0.0,0.294957607984543,0.0,2.0,0.0,0.0,0.0,0.0,0.0,39.6291999816895,0.0,0.116314359009266,0.329684108495712,2.0,-11.3329610824585,4.45256942427363e-10,0.0,1.08800005912781,2.0,0.817284107208252,2.58496260643005,-5.36963033676147,0.0,0.0,0.0,6.0,0.0,0.0,1.0,-0.25181770324707,1.0,0.0,11.305,6.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,3.07651543617249,0.0,3.80900716781616,5.6313362121582,2.56349611282349,0.0,1.82872819900513,0.0,1.88756012916565,8.04600524902344,0.0,0.664557635784149,29.0034008026123,14.6738138198853,1.53829169273376,0.0,102.071997642517,0.25,0.0,0.0833333358168602,4.0,4.43168687820435,0.0,0.0,0.325116664171219,0.155836820602417,53.8742980957031,-0.208119839429855,3.30192732810974,0.0,0.0,0.0,-0.0481550022959709,2.37841415405273,0.125,0.0,0.0263523142784834,0.437356561422348,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.361160188913345,0.0,0.0,0.0,0.0,0.0,233.020004272461,0.674883306026459,5.0,0.0,0.432019084692001,0.0,0.0,-0.689899981021881,0.0,0.0323790870606899,0.0,0.0,0.0,1.0,76.3458709716797,3.0,1.89999997615814,61.0,48.8719673156738,0.0504387579858303,1.0,3.66286969184875,7.0,1.0,0.0,6.125,18.9945125579834,0.0,2.51999998092651,2.0,1.25,0.919003367424011,0.402368932962418,0.0,0.0,0.0,0.5,2.0,0.117851130664349,3.0,7.37819766998291,2.0,0.0,9.13445663452148,36.0,6.125,8.83064746856689,2.52,2.0,11.3841133117676,0.0,1.25,0.0,1.06903564929962,0.0,7.99627590179443,352.418762207031,0.0,1.51967132091522,0.0,1.40829122066498,3.33209204673767,0.0,0.0,0.333333343267441,0.735702276229858,1.0,379.096984863281,0.0,8.0,0.273166358470917,0.0,8.0,461.468231201172,17.0,0.0,261.143829345703,20.3099994659424,0.0,282.465637207031,96.5602569580078,0.0,0.0,0.117851130664349,0.0,0.183382913470268,12.7768630981445,0.201184466481209,16.0059261322021,-0.108138963580132,0.0549030713737011,0.0,0.16666667163372,-0.0361551567912102,117.640495300293,-0.00230040540918708,215.304290771484,11.9886980056763,0.503626346588135,27.0868301391602,0.0,0.257296174764633,1.37969207763672,0.6902,0.0,0.0,0.0,0.0,0.0,0.0,226.990219116211,1.0,0.0,0.0,4.76123905181885,145.305267333984,0.160178110003471,1.0,18.4631366729736,10.8903799057007,2.76395916938782,0.0,0.0,0.35947185754776,1.87326037883759,0.0,1.0,0.0,109.349716186523,0.430451571941376,1.33039021492004,0.0,-69.9990081787109,0.514905512332916,0.176353126764297,0.862038493156433,-16.1964511871338,0.266030073165894,0.47596201300621,0.0831836238503456,8.0,0.0,0.0,0.0,0.0131761571392417,0.0,36.7786750793457,20.31,0.284700840711594,0.322690218687057,8.0,-23.5434627532959,0.284037590026855,0.0,0.282999992370605,2.0,0.839821875095367,4.0,-5.44751310348511,1.0,0.079056940972805,0.0,51.0,0.0779184103012085,0.0509087592363358,1.0,-0.358079642057419,3.0,0.0,28.9242,36.0,0.0,0.0,5.98312759399414,0.0,1.0,3.84253525733948
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,4.38119268417358,0.0,5.0206618309021,7.10426092147827,3.47673320770264,0.0,3.03493571281433,0.0,3.86572766304016,11.6328220367432,0.0,2.23297476768494,52.7841987609863,21.6750888824463,1.67641198635101,1.0,162.218000411987,1.11094164848328,6.0,0.679283082485199,5.0,7.1883978843689,0.0,0.0,0.436210960149765,0.723287105560303,7.56927490234375,-0.314193397760391,3.96540641784668,0.0,0.0,0.0,-0.0454225800931454,5.24148273468018,0.0,0.0,0.0510310381650925,0.370110929012299,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.168784245848656,0.0,0.0,0.0,0.0,0.0,234.029998779297,0.563789069652557,7.0,0.0,0.406085163354874,10.0,0.0,1.90939998626709,0.0,0.0445819497108459,0.0,1.0,0.0,0.0,85.191276550293,0.0,1.89999997615814,108.0,61.3614540100098,0.0573158785700798,0.0,6.73655033111572,11.0,0.0,0.0,6.69421482086182,2.80147123336792,0.0,2.55999994277954,0.0,1.24099719524384,0.888860642910004,0.622008442878723,0.0,0.0,0.0,0.400000005960464,2.0,0.0833333358168602,0.0,11.1436586380005,3.0,0.0,22.6154937744141,52.0,6.69421487603306,16.3417263031006,2.56,1.0,29.0266227722168,1.0,1.2409972299169,0.0,1.23289024829865,0.0,18.011510848999,866.390319824219,1.0,0.0,0.0,2.06390786170959,11.1755409240723,6.0,0.0,0.0,2.40370297431946,0.0,995.009033203125,0.0,11.0,0.235972762107849,0.0,10.0,1327.99682617188,17.0,0.0,900.668579101562,79.9300003051758,0.0,381.15283203125,452.048797607422,0.0,0.0,0.096225045621395,0.0,0.0788777470588684,12.8724489212036,0.315641134977341,31.9733581542969,-0.0670983344316483,0.0322421565651894,2.0,0.398271471261978,-0.00359984207898378,49.5924301147461,-0.000906560278963298,279.988220214844,11.9985752105713,0.435548156499863,34.9867515563965,0.0,0.280033528804779,1.16466879844666,2.585,0.0,0.0,0.0,0.0,0.0,4.0,219.157272338867,0.666666686534882,0.0,0.0,6.95313692092896,157.854293823242,0.0194722004234791,1.0,23.8875503540039,17.3299903869629,4.46010112762451,0.0,0.0,1.08230459690094,4.12341165542603,0.0,0.0,1.0,169.564849853516,1.64560723304749,2.80100440979004,0.0,-122.133926391602,0.560336410999298,1.70644152164459,2.28867197036743,-17.6567611694336,1.49891066551208,3.64580845832825,0.654291927814484,11.0,1.88988161087036,0.0,0.0,0.352175980806351,0.0,65.9136047363281,79.93,0.147934168577194,0.180335879325867,11.0,-47.4761581420898,0.407186955213547,0.0,1.20200002193451,0.0,0.980527818202972,4.32192802429199,-6.86357402801514,0.0,0.0883883461356163,1.0,87.0,0.248425260186195,0.27322855591774,0.0,-0.266621947288513,4.0,0.0,46.872,52.0,1.0,0.0,6.97469139099121,0.0,0.0,4.86017322540283
-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%2C1-6H2,7.47059869766235,3.0,6.42967462539673,12.6449241638184,5.80852508544922,0.0,4.07282114028931,0.0,1.1590428352356,8.77903747558594,0.0,2.79787707328796,83.1691970825195,105.539916992188,4.69910144805908,0.0,415.786991119385,1.20710682868958,0.0,1.0,8.0,4.36599159240723,1.0,0.0,0.546764373779297,0.5362189412117,37.1278495788574,-1.13517570495605,3.1143274307251,0.0186432246118784,0.0,0.0,-0.0965700522065163,6.15591335296631,0.631578947368421,0.0,0.0,0.133162572979927,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.404011219739914,0.0,0.0,0.0,0.0,0.0,776.109985351562,0.453235626220703,5.0,0.0,0.940994143486023,0.0,0.0,4.28550004959106,0.0,0.0308011323213577,0.0,3.0,0.0,0.0,272.181854248047,0.0,1.24000000953674,826.0,565.095703125,0.119901716709137,6.0,18.4970207214355,27.0,1.0,0.0,20.0,0.0682617425918579,0.0,10.6875,20.0,7.55555534362793,0.827492594718933,1.5391491651535,0.0,1.5,0.176776692271233,0.5,4.0,0.0,6.0,47.0865631103516,4.0,0.0,75.0248107910156,86.0,20.0,41.4477081298828,10.6875,4.0,47.0863075256348,0.0,7.55555555555556,0.0,2.70314264297485,0.0,68.7642059326172,1034.09533691406,0.0,0.0,0.0,4.35466432571411,98.7882614135742,0.0,0.0,0.0,5.61238050460815,0.0,1085.41638183594,0.0,19.0,0.371619582176208,0.0,20.0,1299.50927734375,35.0,0.0,1399.67517089844,54.5699996948242,0.0,737.811218261719,1496.80285644531,0.0,6.0,0.0,0.0,0.877433478832245,33.1041069030762,0.0,34.9739608764648,-0.591778993606567,0.283053666353226,0.0,0.0,0.154575809836388,-72.4790802001953,-1.01828718185425,1608.90515136719,11.9985370635986,0.441572368144989,98.7049102783203,0.0,0.131359025835991,1.36988532543182,4.6829,6.0,0.0,1.5,0.0,1.0,0.0,351.22998046875,1.0,0.0,0.0,15.0822010040283,729.213134765625,0.0479106679558754,0.0,45.759895324707,23.8690013885498,9.06329250335693,0.0,0.0,1.27636277675629,5.78922080993652,0.0,0.0,0.0,423.709075927734,1.742511510849,4.35024881362915,0.0,-879.692016601562,0.524301707744598,1.5740704536438,2.80833506584167,-74.8359069824219,1.24844062328339,18.3655109405518,0.582466661930084,19.0,0.75,0.0,0.0,0.507346272468567,0.0,328.348724365234,54.57,0.455063730478287,0.21916376054287,19.0,-681.707702636719,1.51614809036255,0.0,4.01100015640259,3.0,0.952089309692383,5.32192802429199,-57.9932670593262,12.0,0.0,0.0,237.0,0.0,0.0,0.0,-0.277468144893646,7.0,0.0,86.5455,86.0,0.0,0.0,15.5960121154785,0.0,12.0,9.47753524780273
-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%2C1-3H3,12.180609703064,3.0,40.9159660339355,45.9553070068359,8.27256107330322,0.0,5.68509960174561,0.0,0.0548088029026985,8.73419570922852,0.0,4.08136224746704,106.715103149414,442.529357910156,3.8638002872467,0.0,420.290988922119,2.70396375656128,0.0,1.92675793170929,20.0,4.43016862869263,2.0,0.0,0.19054539501667,0.294627815485001,121.894508361816,-0.515349984169006,0.0,0.0,3.0,0.0,-0.0370439067482948,14.6694717407227,0.8125,0.0,0.0,0.11566773802042,0.0,0.0,0.0,0.0,0.0,0.0,19.0,0.400945723056793,0.0,0.0,0.0,0.0,0.0,5668.06005859375,0.809454619884491,3.0,0.0,2.18925476074219,0.0,0.0,-4.3621997833252,0.0,0.0258431695401669,0.0,1.0,0.0,0.0,739.187377929688,3.0,3.76999998092651,4270.0,1999.20971679688,0.0255800783634186,5.0,23.5997714996338,35.0,3.0,0.0,33.0,0.751051545143127,0.0,25.1036739349365,33.0,23.5102043151855,0.957238674163818,1.07014954090118,0.0,0.908560276031494,0.0,0.5,6.0,0.0,20.0,210.731552124023,6.0,0.0,37.6468124389648,134.0,33.0,34.988826751709,25.1036734693878,6.0,40.6443252563477,0.0,23.5102040816327,0.155218034982681,1.59381365776062,0.0,40.2019500732422,1573.60046386719,0.0,6.56653165817261,0.0,1.94752335548401,41.423755645752,0.0,0.0,1.19216275215149,2.35234761238098,0.0,1601.96435546875,0.0,32.0,0.0840773433446884,0.0,33.0,1722.99694824219,83.0,0.0,1733.95104980469,78.9000015258789,0.0,833.716247558594,1771.13940429688,0.0,0.0,0.0,0.0,0.829734861850739,63.2823486328125,0.0,15.9999551773071,-0.474552631378174,0.0470855385065079,0.0,0.0,0.157544001936913,591.436279296875,-0.254329353570938,2584.54931640625,11.8900003433228,0.441489934921265,60.0955657958984,0.0,0.417756944894791,1.31396579742432,7.06610000000001,0.0,0.409913837909698,2.3459746837616,18.0,0.0,0.0,773.523498535156,1.0,0.0,0.0,21.6689758300781,2092.07543945312,0.127556651830673,0.0,85.6716537475586,24.6960105895996,13.5362749099731,0.0,0.0,0.39750462770462,8.970534324646,0.0,3.0,0.0,182.087219238281,0.44918504357338,5.61190223693848,0.0,-492.473968505859,0.471530139446259,0.460019141435623,3.49576735496521,-35.3995552062988,2.15243649482727,19.0287895202637,1.26703691482544,32.0,1.60789358615875,0.0,0.0,0.712800562381744,0.0,174.004501342773,78.9,0.263991564512253,0.0968223810195923,32.0,-470.613433837891,1.17554044723511,0.0,9.63399982452393,8.0,0.872443318367004,6.04439401626587,-33.8281936645508,26.0,0.0,0.0,940.0,0.0,0.0,0.0,-0.31383553147316,19.0,0.0,131.926,134.0,0.0,0.0,24.5728569030762,0.0,26.0,16.0276050567627
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,6.48749780654907,0.0,9.76798725128174,12.8361959457397,4.93752384185791,0.0,3.60103964805603,0.0,3.37860989570618,9.25030708312988,2.0,3.21497464179993,71.1719970703125,67.1517562866211,1.83836734294891,0.0,184.156995773315,1.65425360202789,12.0,1.06531405448914,10.0,5.58554124832153,0.0,0.0,0.337637603282928,0.428152352571487,44.2375526428223,-0.370650857686996,11.8767204284668,0.0,0.0,0.0,-0.0388259999454021,14.3116302490234,0.125,0.0,0.0,0.275504916906357,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.396458148956299,0.0,0.0,0.0,0.0,0.0,690.02001953125,0.662362396717072,7.0,0.0,0.727126359939575,12.0,0.0,0.478399991989136,0.0,0.0515776611864567,0.0,0.0,0.0,0.0,146.993240356445,0.0,2.67000007629395,404.0,161.365829467773,0.0958103984594345,0.0,11.446252822876,18.0,0.0,0.0,11.484375,5.73680257797241,0.0,5.36507940292358,0.0,3.5,0.712593555450439,0.98559856414795,0.0,0.0,0.0,0.5,2.0,0.0,1.0,32.2311210632324,2.0,0.0,15.7199764251709,74.0,11.484375,16.3323707580566,5.36507936507936,2.0,21.6647415161133,2.0,3.5,0.0,1.62954914569855,0.0,18.6647415161133,912.585571289062,0.0,0.0,0.0,1.96420383453369,12.3323707580566,12.0,0.0,0.0,2.76322031021118,0.0,1017.81768798828,0.0,16.0,0.143217459321022,0.0,15.0,1303.4326171875,29.0,0.0,1125.32653808594,52.0400009155273,0.0,426.849151611328,773.603576660156,0.0,0.0,0.0,0.0,0.0341497547924519,13.9848976135254,0.16666667163372,14.0040874481201,-0.0120241148397326,-0.00719576934352517,4.0,0.284517794847488,0.00160848628729582,152.973541259766,0.0099826417863369,517.148254394531,11.8500003814697,0.503461003303528,42.587963104248,0.0,0.320729106664658,1.43612575531006,2.4418,0.0,0.0,0.0,0.0,0.0,8.0,312.030120849609,1.0,0.0,0.0,8.48060989379883,342.53955078125,0.0939053297042847,0.0,34.4151000976562,24.297550201416,4.92719125747681,0.100000001490116,0.0,0.612238883972168,3.65994000434875,0.0,0.0,0.0,159.056579589844,0.662076830863953,2.36768674850464,0.0,-174.608688354492,0.536206662654877,0.765955209732056,1.50667929649353,-18.290412902832,1.10662662982941,0.228866562247276,0.493450403213501,16.0,1.53261888027191,0.0,0.0,0.27498596906662,0.0,74.9294357299805,52.04,0.0998508855700493,0.113046564161777,16.0,-82.2558288574219,1.22984099388123,0.0,0.924000024795532,0.0,0.906094670295715,4.90689039230347,-8.61637020111084,2.0,0.0,2.0,240.0,0.0555555559694767,0.0713587254285812,0.0,-0.303443014621735,9.0,0.0,64.5148,74.0,0.0,2.0,10.6733617782593,0.0,2.0,7.23718357086182
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,3.69249796867371,0.0,3.86028623580933,6.59277439117432,2.0790114402771,0.0,1.56355690956116,0.0,2.98965644836426,7.72725963592529,0.0,0.891010880470276,40.089900970459,24.9638538360596,1.87326395511627,0.0,132.077997207642,0.235702261328697,0.0,0.0,6.0,3.35624957084656,0.0,0.0,0.358593553304672,0.28257417678833,42.6862983703613,-0.32009956240654,1.65096366405487,0.0,1.0,0.0,-0.0589089319109917,1.31037068367004,0.555555555555556,0.0,0.0,0.438446432352066,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.471704751253128,0.0,0.0,0.0,0.0,0.0,351.040008544922,0.64140647649765,3.0,1.0,0.572553336620331,0.0,0.0,0.157499998807907,0.0,0.0343212746083736,0.0,1.0,0.0,1.0,106.61058807373,1.0,1.67999994754791,134.0,95.1662521362305,0.130328178405762,3.0,5.7046685218811,9.0,1.0,0.0,10.0,13.1482391357422,0.0,5.76000022888184,10.0,5.53086423873901,0.585128366947174,0.61237245798111,0.0,0.0,0.0,0.5,4.0,0.0,2.0,12.1577405929565,4.0,0.0,12.2689142227173,38.0,10.0,10.5779161453247,5.76,2.0,11.8823909759521,1.0,5.53086419753086,0.16666667163372,0.702015101909637,0.0,10.8823909759521,375.952972412109,1.0,2.2941734790802,0.0,1.05889523029327,10.8821125030518,0.0,0.0,0.894427180290222,1.03240871429443,1.0,375.259613037109,1.0,9.0,0.284138917922974,0.0,10.0,399.824768066406,22.0,,337.65576171875,52.9000015258789,0.0,365.006927490234,283.071472167969,0.0,0.0,0.0,0.0,0.149139165878296,14.7364835739136,0.0,16.0168724060059,-0.0523344874382019,-0.013336262665689,0.0,0.0,0.0171087086200714,115.300910949707,-0.0517173931002617,363.928558349609,11.9989995956421,0.442533016204834,38.0093231201172,1.0,0.189149662852287,1.44311141967773,0.5366,0.0,0.200000002980232,0.0,0.0,0.0,0.0,261.4970703125,1.0,1.0,0.0,6.02590990066528,233.426116943359,0.10470200330019,0.0,22.3655166625977,13.9925508499146,3.07532382011414,0.0,0.0,0.237944543361664,2.09094405174255,0.0,0.0,0.0,146.196166992188,0.299103409051895,0.930291533470154,0.0,-130.502426147461,0.528873682022095,0.196648836135864,0.595223367214203,-24.016773223877,0.232384234666824,0.0248062498867512,0.0762748569250107,9.0,0.0,0.0,0.0,0.0,0.0,59.6031875610352,52.9,0.174011617898941,0.235442072153091,9.0,-53.2049598693848,0.859224319458008,0.0,0.090999998152256,3.0,0.89529800415039,4.32192802429199,-9.79147624969482,5.0,0.0,1.0,81.0,0.0,0.0,1.0,-0.391404420137405,5.0,,39.2458,38.0,0.0,0.0,7.98312759399414,0.0,5.0,4.70190715789795
-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%2C1-3H3,11.6210718154907,0.0,10.2428436279297,14.3700456619263,10.7686910629272,0.0,8.68899250030518,2.0,3.61694765090942,12.7642297744751,0.0,7.21958541870117,91.8352966308594,102.571647644043,2.48004007339478,0.0,300.2279920578,5.57715749740601,0.0,4.24999094009399,10.0,4.88134479522705,1.0,3.0,0.192057088017464,2.53617095947266,127.917037963867,-0.312774837017059,9.88078212738037,0.298970133066177,3.0,0.0,-0.0515284948050976,19.1567497253418,0.0,0.0,1.37572276592255,0.239043235778809,1.0,0.0,9.02748012542725,0.432612061500549,0.0,0.0,8.0,0.444926708936691,0.0,0.0,0.0,0.0,0.0,2929.03002929688,0.807942926883698,5.0,2.0,1.3157764673233,0.0,0.0,0.760399997234344,0.0,0.0400695316493511,0.0,4.0,0.0,0.0,253.009552001953,1.0,3.44000005722046,1160.0,412.039031982422,0.114624671638012,3.0,12.5478849411011,53.0,1.0,0.0,17.4156379699707,3.3017246723175,0.0,5.49728393554688,1.0,2.26420140266418,0.850848376750946,3.19566488265991,0.0,0.0,0.396689891815186,0.5,3.0,1.86344802379608,8.0,46.3593101501465,3.0,0.694335222244263,26.3234062194824,144.0,17.4156378600823,27.9962768554688,5.49728395061728,3.0,46.9925537109375,2.0,2.26420138115393,0.598408460617065,8.50955963134766,0.0,55.988826751709,2203.70703125,2.0,6.54774618148804,0.0,13.2270736694336,44.7670211791992,0.0,0.0,4.32477903366089,18.9637851715088,0.0,2778.27416992188,0.0,27.0,0.172584012150764,3.62324571609497,24.0,4504.02587890625,56.0,0.0,4898.6611328125,57.5299987792969,0.0,431.683502197266,3811.51879882812,0.0,0.0,0.0721687823534012,1.10520946979523,0.252665162086487,35.9406242370605,0.453541606664658,15.9969301223755,-0.0690822303295135,-0.0144480392336845,0.0,1.1479287147522,-0.082124724984169,344.650024414062,0.0417371690273285,911.338195800781,11.8900003433228,0.462250262498856,51.2583045959473,0.0,0.284593492746353,1.40109586715698,4.401,0.0,0.407162636518478,0.0,12.0,0.0,0.0,452.125274658203,1.0,2.0,0.0,15.3462810516357,736.309204101562,0.228586345911026,0.0,60.7033767700195,22.4229316711426,9.81630516052246,0.0,0.0,6.81848001480103,9.88401985168457,0.0,2.0,0.0,107.475250244141,10.7337303161621,9.14449596405029,0.0,-175.028961181641,0.49391895532608,14.9092149734497,7.37056446075439,-28.8353729248047,5.9267578125,0.578208148479462,4.55968570709229,27.0,5.68821859359741,0.0,0.0,3.38091492652893,6.01918745040894,60.1432075500488,57.53,0.160987168550491,0.133360251784325,27.0,-97.9462966918945,1.64716172218323,0.0,5.11899995803833,0.0,0.771413683891296,5.58496236801147,-16.1362895965576,0.0,0.0721687823534012,2.0,408.0,0.401619553565979,0.942852556705475,1.0,-0.389397293329239,9.0,0.0,93.4526,144.0,0.0,1.0,17.3280620574951,5.0,0.0,11.2271289825439
-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%29,9.27861309051514,0.0,10.3965167999268,15.8449373245239,6.80193853378296,0.0,5.34840679168701,0.0,1.18048477172852,11.4962892532349,0.0,4.09283113479614,87.6377029418945,136.610946655273,4.06395721435547,1.0,309.692995071411,2.72409915924072,6.0,1.88826680183411,11.0,4.30402994155884,0.0,0.0,0.401718527078629,0.885725677013397,130.064315795898,-0.774269700050354,2.64142823219299,0.0,2.0,0.0,-0.0629709586501122,10.0409135818481,0.181818181818182,0.0,0.104443646967411,0.171673163771629,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.441428363323212,0.0,0.0,0.0,0.0,0.0,1180.06994628906,0.598281443119049,9.0,1.0,1.15312385559082,12.0,0.0,2.52049994468689,0.0,0.0429532080888748,0.0,2.0,0.0,0.0,231.081390380859,2.0,2.23000001907349,996.0,445.384765625,0.087375819683075,4.0,16.5903301239014,29.0,1.0,0.0,17.3553714752197,2.81120753288269,0.0,8.0222225189209,5.0,5.28979587554932,0.794741094112396,1.69999074935913,0.0,0.0,0.0,0.454545468091965,4.0,0.232307806611061,2.0,62.2710075378418,5.0,0.0,37.469409942627,104.0,17.3553719008264,28.9526023864746,8.02222222222222,5.0,43.2802772521973,1.0,5.28979591836735,0.333333343267441,2.97171974182129,1.0,43.0176963806152,1548.83410644531,2.0,2.35995244979858,0.0,4.24176168441772,42.5695838928223,6.0,1.19055080413818,3.82938742637634,5.58577871322632,0.0,1760.39465332031,0.0,22.0,0.256482988595963,0.0,21.0,2330.14379882812,39.0,0.0,2270.53857421875,99.0199966430664,0.0,491.419342041016,1917.17565917969,0.0,1.0,0.0,0.0,0.461895674467087,25.9757251739502,0.136082768440247,34.9688529968262,-0.270260214805603,0.112469278275967,3.0,0.348461717367172,-0.148052766919136,122.160652160645,0.0131403030827641,1197.84350585938,11.8900003433228,0.48500195145607,65.8301391601562,1.0,0.242105886340141,1.53234457969666,1.7543,1.0,0.5,0.0,0.0,0.0,3.0,371.822143554688,0.833333313465118,0.0,0.0,13.4622783660889,716.647583007812,0.209280341863632,1.0,46.6262741088867,26.6947174072266,8.07812786102295,0.0,0.0,1.56612730026245,6.46521902084351,0.0,2.0,2.0,249.661499023438,2.05324554443359,4.48858690261841,0.0,-481.195953369141,0.605914235115051,2.3294997215271,3.10524916648865,-39.1354217529297,2.03520154953003,6.3529200553894,1.23654365539551,22.0,6.06963872909546,0.0,0.0,0.73370498418808,0.0,155.160537719727,106.47,0.269032299518585,0.139542371034622,22.0,-299.055419921875,1.38446450233459,0.0,1.17999994754791,2.0,0.79071968793869,5.39231729507446,-24.3220252990723,4.0,0.0,3.0,372.0,0.0535190440714359,0.141539007425308,0.0,-0.330977261066437,10.0,0.0,81.1542,104.0,0.0,2.0,15.4054126739502,0.0,4.0,9.95239734649658
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,5.58542203903198,0.0,6.55890464782715,10.0246257781982,4.43265295028687,0.0,3.42303419113159,0.0,1.80966019630432,8.66844177246094,0.0,2.70790815353394,67.1669998168945,54.8798408508301,2.00843954086304,0.0,172.14599609375,1.28445708751678,12.0,0.870790839195251,9.0,6.54538106918335,0.0,0.0,0.390579998493195,0.16666667163372,27.0962371826172,-0.38309982419014,12.7378730773926,0.0,0.0,0.0,-0.0324918106198311,7.16293048858643,0.2,0.0,0.0,0.226301282644272,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.488373965024948,0.0,0.0,0.0,0.0,0.0,547.02001953125,0.609420001506805,14.0,0.0,0.597748756408691,12.0,0.0,1.07239997386932,0.0,0.0423827916383743,0.0,0.0,0.0,0.0,115.277900695801,0.0,2.55999994277954,343.0,113.070159912109,0.145370215177536,0.0,8.01712989807129,15.0,0.0,0.0,10.5155553817749,3.0726215839386,0.0,5.77777767181396,2.0,3.59183669090271,0.343169569969177,0.40824830532074,0.0,0.0,0.0,0.444444447755814,2.0,0.0,0.0,25.6582012176514,2.0,0.0,14.7199764251709,66.0,10.5155555555556,15.6923589706421,5.77777777777778,2.0,18.9971122741699,2.0,3.59183673469388,0.0,0.866025388240814,0.0,16.3294811248779,777.114624023438,2.0,0.0,0.0,1.18728744983673,10.9971113204956,12.0,1.0,0.0,1.33742988109589,0.0,848.119384765625,0.0,15.0,0.200350567698479,0.0,14.0,1019.50439453125,26.0,0.0,855.850769042969,24.0599994659424,0.0,407.829071044922,586.114501953125,0.0,0.0,0.0,0.0,0.0307658463716507,13.118483543396,0.20412415266037,14.0040864944458,2.0498780941125e-05,-0.0190107207745314,2.0,0.144337564706802,-0.00110895384568721,95.1790618896484,0.00349704502150416,426.595855712891,11.8500003814697,0.535768985748291,32.5648574829102,0.0,0.240709409117699,1.6448655128479,3.1256,0.0,0.0,0.0,0.0,0.0,10.0,265.052185058594,0.800000011920929,0.0,0.0,7.77350282669067,259.976043701172,0.0623008981347084,0.0,31.3215160369873,18.4333477020264,4.57136726379395,0.0,0.0,0.27578341960907,2.98205089569092,0.0,0.0,2.0,169.873107910156,0.304558366537094,1.89875328540802,0.0,-166.61979675293,0.620722591876984,0.280080646276474,1.18730998039246,-14.1315097808838,0.758903026580811,1.15004181861877,0.264043152332306,15.0,0.333333343267441,0.0,0.0,0.143186122179031,0.0,73.8821105957031,24.06,0.098812185227871,0.15037402510643,15.0,-72.4671630859375,1.45728206634521,0.0,2.37599992752075,0.0,0.93769907951355,4.80735492706299,-6.14615106582642,3.0,0.0,2.0,212.0,0.0641500279307365,0.0320750139653683,0.0,-0.222967281937599,8.0,0.0,60.1294,66.0,0.0,0.0,9.63998222351074,0.0,3.0,6.94948959350586
-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%2C1H3,6.93020248413086,0.0,6.72555208206177,11.3584270477295,6.21336984634399,0.0,5.64660453796387,0.0,2.9744713306427,10.4951543807983,1.0,4.87830018997192,74.5651016235352,56.0563659667969,4.21731758117676,0.0,196.167995452881,3.37217712402344,13.0,2.42337965965271,7.0,5.90457057952881,0.0,0.0,0.292746007442474,0.448718994855881,43.0300025939941,-0.273438453674316,8.96037006378174,0.0,1.0,0.0,-0.0378850884735584,16.0852966308594,0.0555555555555556,0.0,0.103744678199291,0.323779463768005,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.294898450374603,0.0,0.0,0.0,4.0,0.0,784.02001953125,0.707253992557526,14.0,0.0,0.660608291625977,15.0,0.0,0.691200017929077,0.0,0.040356770157814,0.0,0.0,0.0,0.0,143.311126708984,0.0,2.77999997138977,385.0,133.859283447266,0.0365857742726803,2.0,8.17750644683838,27.0,0.0,0.0,11.1111106872559,12.1585178375244,0.0,4.34911251068115,2.0,1.76454293727875,0.82245922088623,0.969088971614838,0.0,0.0,0.0,0.428571432828903,1.0,0.277777791023254,1.0,32.9111747741699,2.0,0.0,16.7199764251709,88.0,11.1111111111111,18.6647415161133,4.3491124260355,2.0,27.1632976531982,1.0,1.76454293628809,0.0,2.62204074859619,0.0,27.9971122741699,1193.11608886719,0.0,2.02218580245972,0.0,4.89045429229736,23.6647415161133,15.0,0.0,1.29320466518402,7.40815782546997,0.0,1444.09790039062,0.0,18.0,0.37129420042038,0.0,16.0,2139.73315429688,30.0,0.0,2088.39868164062,,0.0,407.114807128906,1584.32751464844,0.0,0.0,0.0641500279307365,0.0,0.0798927396535873,16.6248989105225,0.378179311752319,14.0040884017944,-0.0383247584104538,-0.00582101196050644,1.0,0.731359124183655,0.00149461149703711,186.588607788086,-0.0138339251279831,420.456268310547,11.8500003814697,0.531545341014862,35.2201652526855,0.0,0.194090023636818,1.30310344696045,3.3966,0.0,0.0,0.0,0.0,0.0,7.0,318.36669921875,0.75,0.0,1.0,9.27312278747559,297.369384765625,0.095591463148594,1.0,36.1751022338867,18.166389465332,5.57460737228394,0.0,0.0,1.10366296768188,4.03799438476562,0.0,0.0,0.0,131.778091430664,1.78581929206848,3.11265015602112,0.200000002980232,-123.086898803711,0.476659595966339,2.25187015533447,2.41198134422302,-17.0537757873535,1.72691679000854,0.477757453918457,0.989876449108124,18.0,5.29611921310425,0.0,0.0,0.592015862464905,0.0,59.3192253112793,30.95,0.148732721805573,0.132862970232964,18.0,-55.4069290161133,0.415556818246841,0.0,2.05100011825562,2.0,0.904408514499664,5.0,-7.67666864395142,1.0,0.0279508493840694,1.0,190.0,0.136147990822792,0.220315843820572,0.0,-0.302486836910248,6.0,0.0,69.5304,88.0,0.0,2.0,11.1209554672241,0.0,1.0,7.80886173248291
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,1.76776695251465,1.0,1.65290999412537,3.30574440956116,1.25,0.0,0.883883476257324,0.0,3.45930123329163,5.7985143661499,0.0,0.0,16.86669921875,7.53748512268066,1.16940593719482,0.0,64.0429983139038,0.0,0.0,0.0,2.0,4.99268484115601,0.0,0.0,0.169517010450363,0.0,26.2290344238281,-0.0738108232617378,4.24264049530029,0.0,0.0,0.0,-0.0354896299540997,0.0,0.0,0.0,0.0,0.874144494533539,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.618470847606659,0.0,0.0,0.0,0.0,0.0,149.009994506836,0.830483019351959,0.0,0.0,0.361607581377029,0.0,0.0,-0.706900000572205,0.0,0.0361311547458172,0.0,0.0,0.0,0.0,74.9232482910156,0.0,1.78999996185303,15.0,32.6229629516602,0.146238893270493,2.0,3.25962543487549,0.0,0.0,0.0,3.20000004768372,22.9279670715332,0.0,1.44000005722046,0.0,0.639999985694885,0.294995725154877,0.0,0.0,0.0,0.0,0.0,1.0,0.0,4.0,3.29731059074402,1.0,0.0,5.77446889877319,20.0,3.2,5.66418409347534,1.44,1.0,5.66418409347534,0.0,0.64,0.0,0.0,0.0,0.0,150.798736572266,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,150.494125366211,0.0,5.0,0.353749662637711,0.0,5.0,150.034713745117,13.0,0.0,0.0,9.22999954223633,0.0,274.131561279297,0.0,0.0,0.0,0.176776692271233,0.0,0.168022021651268,10.6616563796997,0.0,15.9974174499512,-0.0895852074027061,0.00557419145479798,0.0,0.0,0.0,198.528121948242,0.0,130.782531738281,11.9969358444214,0.81501841545105,21.5120601654053,0.0,0.125008568167686,2.15596199035645,0.7968,0.0,0.0,0.0,0.0,0.0,0.0,249.444351196289,0.0,0.0,0.0,3.23667550086975,108.612663269043,0.0873251557350159,1.0,13.1763439178467,10.8523740768433,2.0773503780365,0.0,0.0,0.0,1.31947922706604,0.0,0.0,0.0,50.9162254333496,0.0,0.82735025882721,0.0,-22.1698627471924,0.722472667694092,0.0,0.510310351848602,-10.6596851348877,0.0,0.499707609415054,0.0,5.0,0.0,0.0,0.0,0.0,0.0,15.2932271957397,9.23,0.0694901272654533,0.129341155290604,5.0,-6.6589527130127,0.483428418636322,0.0,0.526000022888184,0.0,0.912674844264984,3.32192802429199,-3.20174932479858,0.0,0.102062076330185,0.0,20.0,0.0,0.0,0.0,-0.402844548225403,1.0,0.0,20.053,20.0,0.0,0.0,3.5355339050293,0.0,0.0,2.5
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,1.80209517478943,0.0,2.26486611366272,3.99808120727539,0.81649661064148,0.0,0.0,0.0,25.0206451416016,6.18975353240967,0.0,0.0,19.729700088501,9.18087005615234,1.47151434421539,0.0,66.0389986038208,0.0,0.0,0.0,3.0,3.64514303207397,0.0,0.0,0.426865786314011,0.223606795072556,95.7750854492188,-0.197060629725456,0.0,0.0,2.0,0.0,-0.0608818046748638,0.0,0.0,0.0,0.0,0.577779710292816,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333286941051483,0.0,0.0,0.0,0.0,0.0,101.019996643066,0.573134243488312,3.0,1.0,0.26458477973938,0.0,0.0,-0.202099993824959,0.0,0.0445359461009502,0.0,0.0,0.0,0.0,77.6196823120117,0.0,1.57000005245209,18.0,35.8327674865723,0.0654565915465355,2.0,6.03151178359985,2.0,0.0,0.0,5.0,28.3675765991211,0.0,2.25,5.0,4.0,0.625977337360382,0.40824830532074,0.0,0.0,0.0,0.333333343267441,2.0,0.0,0.0,4.31059646606445,2.0,0.0,6.13445711135864,16.0,5.0,4.719651222229,2.25,0.0,4.66446256637573,1.0,4.0,0.5,0.40824830532074,0.0,2.66418385505676,127.862686157227,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,111.025901794434,0.0,4.0,0.368055135011673,0.0,5.0,99.3422317504883,12.0,0.0,37.0827751159668,32.5900001525879,0.0,272.233337402344,0.0,0.0,0.0,0.0,0.0,0.0244477801024914,7.65244913101196,0.0,16.0009727478027,0.00615544570609927,-0.012196091003716,0.0,0.0,-0.00618324382230639,53.8280143737793,0.0,169.889404296875,11.9989995956421,0.594328939914703,38.794620513916,1.0,0.174866214394569,1.42081999778748,0.8564,0.0,0.0,0.0,0.0,0.0,0.0,210.918212890625,0.5,0.0,0.0,3.39442729949951,97.3694305419922,0.260252416133881,0.0,11.8495512008667,16.3896026611328,1.4236067533493,0.0,0.0,0.100000001490116,1.04721355438232,0.0,1.0,0.0,157.090209960938,0.0,0.200000002980232,0.0,-72.5199737548828,0.493204116821289,0.0,0.0,-22.4050159454346,0.0,0.0408444106578827,0.0,4.0,0.0,0.0,0.0,0.0,0.0,57.8105163574219,32.59,0.0393531024456024,0.53603196144104,4.0,-26.6879596710205,0.2617007791996,0.0,0.428000003099442,3.0,0.739747583866119,3.32192802429199,-8.24523448944092,0.0,0.0,1.0,19.0,0.0,0.0,0.0,-0.331930011510849,2.0,0.0,20.5695,16.0,0.0,0.0,4.28445720672607,0.0,0.0,2.27005553245544
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,1.80209517478943,0.0,1.68861174583435,2.72460842132568,0.81649661064148,0.0,0.0,0.0,6.02753782272339,,1.0,0.0,11.4048004150391,5.1643533706665,0.625489830970764,0.0,72.0229988098145,0.0,0.0,0.0,3.0,,0.0,0.0,0.419749796390533,0.0527046285569668,18.4961261749268,-0.239306852221489,0.0,0.0,0.0,0.0,-0.0659582242369652,0.0,0.25,0.0,0.0,0.540284216403961,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.306355834007263,0.0,0.0,0.0,0.0,0.0,44.0400009155273,0.580250203609467,2.0,0.0,0.330810993909836,0.0,1.0,-1.90120005607605,0.0,0.0547648668289185,0.0,0.0,0.0,0.0,51.8398666381836,0.0,1.12999999523163,18.0,29.5548343658447,0.150666356086731,0.0,4.89272308349609,2.0,2.0,0.0,5.0,9.99316501617432,0.0,2.25,5.0,4.0,0.668206810951233,0.40824830532074,0.0,0.0,0.0,0.333333343267441,2.0,0.0,1.0,2.00616383552551,0.0,0.0,7.26891422271729,16.0,5.0,5.43930244445801,2.25,1.0,5.79864120483398,1.0,4.0,0.0,0.40824830532074,0.0,3.10693192481995,72.651496887207,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.7831077575684,0.0,4.0,0.229570537805557,0.0,5.0,51.8413887023926,9.0,0.0,22.8864154815674,60.1599998474121,0.0,280.402740478516,0.0,0.0,0.0,0.0,0.0,0.137647420167923,4.96882820129395,0.0,,-0.026994975283742,-0.0670321434736252,0.0,0.0,0.0252034142613411,47.9733963012695,0.0,170.407592773438,,0.414162814617157,36.0839958190918,0.0,0.214822322130203,1.31345057487488,-1.0143,0.0,0.5,0.0,0.0,0.0,0.0,173.436141967773,0.5,0.0,0.0,2.54816722869873,98.8790435791016,0.0618808828294277,0.0,8.23117160797119,16.3691577911377,1.08962440490723,0.0,1.0,0.0304290316998959,0.515308678150177,0.0,0.0,0.0,125.462745666504,0.0,0.149071201682091,0.5,-71.5285491943359,0.592931926250458,0.0,0.0,-19.7148380279541,0.0,3.61456155776978,0.0,4.0,0.0,0.0,0.0,0.0,0.0,37.5006713867188,73.46,,0.258305698633194,4.0,-21.3798027038574,0.410506784915924,0.0,-0.968999981880188,0.0,0.938119113445282,3.32192802429199,-5.89274311065674,1.0,0.0,1.0,19.0,0.0,0.0,0.0,,2.0,0.0,19.0511,16.0,0.0,0.0,4.28445720672607,0.0,1.0,2.27005553245544
-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%29,4.78362226486206,0.0,12.5625677108765,15.4462060928345,3.52060294151306,0.0,2.30933880805969,0.0,0.518180668354034,8.13677787780762,0.0,1.34757030010223,49.8160018920898,77.9585113525391,1.81689822673798,0.0,182.11799621582,0.892228543758392,0.0,0.319035589694977,10.0,3.45978689193726,0.0,0.0,0.224445521831512,0.115432038903236,60.8974075317383,-0.251000851392746,4.72176742553711,0.0,2.0,0.0,-0.0351501293480396,2.0800838470459,0.615384615384615,0.0,0.0141421351581812,0.298944383859634,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.3816998898983,0.0,0.0,0.0,0.0,0.0,842.049987792969,0.775554478168488,6.0,1.0,0.867314398288727,0.0,0.0,-0.92739999294281,0.0,0.0321900434792042,0.0,0.0,0.0,1.0,213.370056152344,0.0,1.89999997615814,364.0,238.614990234375,0.0690616369247437,4.0,8.85610485076904,15.0,1.0,0.0,14.0,6.66614627838135,0.0,9.55102062225342,14.0,7.03999996185303,0.67383223772049,0.402368932962418,0.0,0.0,0.0,0.5,5.0,0.117851130664349,6.0,38.1640625,5.0,0.0,16.6289024353027,54.0,14.0,14.9102869033813,9.55102040816327,3.0,16.6851272583008,1.0,7.04,0.100000001490116,1.06903564929962,0.0,18.0727481842041,588.924133300781,1.0,3.15561699867249,0.0,1.40829122066498,17.3213233947754,0.0,0.333333343267441,0.400000005960464,1.32914566993713,0.0,594.647888183594,1.41421353816986,13.0,0.11762747913599,0.0,14.0,638.262268066406,33.0,0.0,631.818481445312,65.2600021362305,0.0,463.620819091797,554.420349121094,0.0,0.0,0.0,0.0,0.207670852541924,23.7089328765869,0.0,16.0168743133545,-0.169192403554916,0.149410620331764,0.0,0.0,-0.123417653143406,289.066680908203,0.0534450300037861,586.576721191406,11.9989995956421,0.429101705551147,35.3211479187012,2.0,0.359983175992966,1.36633062362671,2.484,0.0,0.25,0.0,4.0,0.0,0.0,406.792449951172,1.0,1.0,0.0,8.93974304199219,454.922210693359,0.116101607680321,0.0,33.4130668640137,16.8842658996582,5.10006380081177,0.0,0.0,0.225358620285988,3.09361910820007,0.0,1.0,0.0,117.725769042969,0.238058820366859,1.81778657436371,0.0,-131.654525756836,0.555528998374939,0.22695592045784,0.904014766216278,-18.4368839263916,0.505094707012177,0.860070765018463,0.270228981971741,13.0,0.0,0.0,1.0,0.107621699571609,0.0,61.7493133544922,65.26,0.236313298344612,0.211244091391563,13.0,-69.0551986694336,1.06674015522003,0.0,2.3529999256134,4.0,0.883898377418518,4.80735492706299,-9.67048168182373,8.0,0.0,1.0,189.0,0.0,0.0,0.0,-0.334361284971237,9.0,0.0,57.2478,54.0,0.0,0.0,10.8115549087524,0.0,8.0,6.75674867630005
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,4.7717170715332,0.0,4.11607360839844,6.60418796539307,3.58154726028442,0.0,2.19468545913696,0.0,5.25972652435303,7.84440183639526,1.0,1.74405467510223,9.67249965667725,16.9369258880615,2.48090744018555,0.0,148.076996803284,0.978095650672913,6.0,0.336287319660187,6.0,3.57342195510864,0.0,0.0,0.540097057819366,0.259686440229416,72.5088729858398,-0.529533803462982,1.65096366405487,0.0,0.0,0.0,-0.0819321423768997,5.85380077362061,0.0909090909090909,0.0,0.0339391753077507,0.365949690341949,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.228187695145607,0.0,0.0,0.0,0.0,0.0,179.050003051758,0.459902912378311,11.0,1.0,0.450908094644547,6.0,1.0,-1.25680005550385,0.0,0.0502905771136284,0.0,0.0,0.0,0.0,57.4854049682617,0.0,1.57000005245209,152.0,56.3611030578613,0.00109127466566861,0.0,6.28605365753174,14.0,2.0,1.0,9.09090900421143,10.3384571075439,0.0,3.59999990463257,2.0,2.21453285217285,0.588638544082642,0.971404492855072,0.0,0.0,0.0,0.5,4.0,0.333333343267441,0.0,10.2591419219971,2.0,0.0,14.0433835983276,52.0,9.09090909090909,12.7713947296143,3.6,1.0,17.767578125,2.0,2.21453287197232,0.0,2.12630128860474,0.0,17.2107582092285,444.094177246094,1.0,0.0,0.0,2.02068448066711,10.3528184890747,6.0,0.0,0.0,2.72215032577515,0.0,494.47607421875,0.0,11.0,0.375656694173813,0.0,11.0,636.739379882812,17.0,0.0,535.416198730469,80.3899993896484,0.0,281.036956787109,258.149932861328,0.0,0.0,0.0,0.0,0.135392814874649,7.15524196624756,0.0680413842201233,15.996922492981,-0.0101671973243356,-0.0268464889377356,3.0,0.175366476178169,0.00350089464336634,-28.3523082733154,-0.0597781948745251,346.631134033203,11.8500003814697,0.562793791294098,46.7467918395996,0.0,0.217439025640488,1.3136123418808,1.4058,0.0,0.721124768257141,0.0,0.0,0.0,3.0,162.596755981445,1.0,0.0,0.0,5.52032470703125,159.41667175293,0.205090448260307,0.0,19.1667575836182,17.7800235748291,2.83907103538513,0.0,1.0,0.42304253578186,2.00022840499878,0.0,0.0,0.0,190.949066162109,0.36538901925087,1.22193264961243,0.25,-187.214462280273,0.52263081073761,0.359964996576309,0.655478417873383,-28.9667682647705,0.391900688409805,1.57954621315002,0.137391626834869,11.0,1.65096366405487,0.0,0.0,0.0325636155903339,0.0,67.5092468261719,92.07,0.256013810634613,0.222205117344856,11.0,-66.1888961791992,0.00720698293298483,0.0,1.11899995803833,0.0,0.794909536838531,4.45943164825439,-10.2410802841187,1.0,0.0,2.0,99.0,0.0240562614053488,0.0354054644703865,0.0,-0.383991569280624,5.0,0.0,41.3412,52.0,0.0,0.0,8.43072128295898,0.0,1.0,5.10906076431274
-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%2C1H3,8.94760608673096,0.0,9.52537822723389,12.7697277069092,7.82905960083008,0.0,7.05717468261719,0.0,0.427533090114594,10.7168750762939,0.0,5.87548542022705,19.0799007415771,54.6776008605957,2.88152194023132,0.0,258.167993545532,3.91169095039368,12.0,2.71424865722656,8.0,4.09287118911743,0.0,0.0,0.457701236009598,0.618575513362885,69.2890777587891,-0.555842339992523,5.15518665313721,0.0,1.0,0.0,-0.0644991025328636,15.9953508377075,0.0454545454545455,0.0,0.151394695043564,0.236823976039886,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.346931368112564,0.0,0.0,0.0,0.0,0.0,581.049987792969,0.542298793792725,19.0,0.0,0.658579409122467,12.0,1.0,0.0678000003099442,0.0,0.0350137427449226,0.0,0.0,0.0,0.0,159.926239013672,0.0,2.55999994277954,691.0,194.217895507812,0.0284130647778511,1.0,10.3257026672363,39.0,4.0,0.0,14.9173555374146,9.55692577362061,0.0,5.65289258956909,2.0,2.390625,0.733690202236176,1.58440625667572,0.0,0.0,0.0,0.5,4.0,0.627484321594238,0.0,31.949146270752,2.0,0.0,23.4578647613525,110.0,14.9173553719008,23.9373016357422,5.65289256198347,2.0,36.0993919372559,0.0,2.390625,0.0,4.21336126327515,0.0,43.649845123291,1326.71350097656,0.0,1.22054314613342,0.0,7.70416402816772,45.0296783447266,12.0,0.0,2.41710042953491,12.2583503723145,0.0,1627.68225097656,0.0,22.0,0.225652575492859,0.0,20.0,2438.22290039062,29.0,0.0,2680.447265625,68.2799987792969,0.0,473.761840820312,2227.60888671875,0.0,0.0,0.0,0.0,0.309093177318573,13.0108633041382,0.175925925374031,15.9979314804077,-0.0666496306657791,0.0117470845580101,6.0,0.422030478715897,-0.0187786258757114,45.9407768249512,-0.213257566094398,659.492797851562,11.8500003814697,0.507135510444641,54.0405387878418,0.0,0.309450775384903,1.40796947479248,3.2018,0.0,1.31556057929993,0.0,0.0,0.0,6.0,294.495849609375,1.0,0.0,0.0,10.5443086624146,357.642150878906,0.127592235803604,0.0,36.7091369628906,19.0142440795898,5.98503732681274,0.0,1.0,1.39562058448792,4.61456966400146,0.0,2.0,0.0,248.555068969727,2.01969695091248,3.45024061203003,0.0,-301.850677490234,0.553902566432953,2.57593584060669,2.50855207443237,-35.026294708252,1.74504494667053,0.00459684012457728,0.994504392147064,22.0,13.8563365936279,0.0,0.0,0.587092876434326,0.0,134.978057861328,79.96,0.228846684098244,0.161840945482254,22.0,-163.920288085938,0.362827092409134,0.0,3.65100002288818,0.0,0.872407793998718,5.32192802429199,-19.0210609436035,1.0,0.0,0.0,267.0,0.0642361119389534,0.12639494240284,0.0,-0.298709064722061,7.0,0.0,73.308,110.0,0.0,5.0,14.438793182373,0.0,1.0,9.51974487304688
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,7.73495864868164,0.0,9.28728675842285,13.08376121521,6.1361083984375,0.0,4.3415265083313,0.0,0.150622010231018,11.7693071365356,2.0,3.3709614276886,76.3081970214844,85.4107513427734,1.90240871906281,0.0,236.210996627808,2.40543627738953,12.0,1.08662402629852,10.0,5.74297857284546,0.0,0.0,0.411352932453156,0.803003132343292,133.616638183594,-0.567344605922699,8.69190216064453,0.0361295826733112,0.0,0.0,-0.0685773268342018,12.3619976043701,0.111111111111111,0.0,0.166171491146088,0.219285652041435,12.0,2.0,0.0,0.0240863878279924,0.0,0.0,0.0,0.523560285568237,1.0,0.0,0.0,0.0,0.0,628.049987792969,0.588647067546844,17.0,0.0,0.811871588230133,12.0,0.0,-0.905399978160858,0.0,0.0496137179434299,0.0,0.0,0.0,0.0,182.63298034668,0.0,2.23000001907349,516.0,251.890380859375,0.144764602184296,0.0,15.3930969238281,26.0,2.0,0.0,13.4320983886719,5.20554733276367,0.0,5.32544374465942,2.0,3.0625,0.494865238666534,1.77670896053314,0.0,0.0,0.16666667163372,0.5,4.0,0.622008442878723,0.0,38.862232208252,4.0,0.16666667163372,25.3966674804688,88.0,13.4320987654321,26.784740447998,5.32544378698225,4.0,35.446720123291,2.0,3.0625,0.0,3.72806739807129,0.0,36.000617980957,1333.55053710938,0.0,0.0,0.0,4.81010866165161,26.3286762237549,12.0,0.0,0.0,5.96599149703979,0.0,1542.65600585938,0.0,18.0,0.145402282476425,0.0,17.0,2164.1015625,29.0,0.0,2088.74853515625,94.5599975585938,0.0,423.392242431641,1553.0087890625,0.0,0.0,0.0,0.0,0.185845866799355,18.2744846343994,0.16666667163372,31.9720726013184,-0.058704674243927,-0.00752085261046886,4.0,0.25,0.00279146619141102,98.754409790039,-0.00862005166709423,768.235656738281,11.8500003814697,0.382966190576553,65.8334655761719,0.0,0.282374829053879,1.49002909660339,2.7646,0.0,0.5,0.0,0.0,0.0,8.0,327.881652832031,1.0,0.0,0.0,9.45710945129395,452.219696044922,0.239882409572601,0.0,35.8255157470703,27.6352806091309,5.79518699645996,0.100000001490116,0.0,1.5121237039566,4.73720693588257,0.0,0.0,0.0,229.127227783203,1.69651734828949,3.38425254821777,0.0,-316.015991210938,0.583502650260925,1.86147832870483,2.13867735862732,-38.1981811523438,1.49246180057526,0.819749176502228,0.86309826374054,18.0,1.53261888027191,0.0,0.0,0.415875256061554,0.0,127.625900268555,94.56,0.206726923584938,0.149826481938362,18.0,-176.023712158203,1.89406549930573,0.0,-0.99099999666214,0.0,0.760117590427399,5.08746290206909,-21.276725769043,2.0,0.0,2.0,262.0,0.0555555559694767,0.0802477896213531,0.0,-0.30344232916832,9.0,0.0,67.2048,88.0,0.0,0.0,12.4662551879883,0.0,2.0,7.99803733825684
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,3.0,0.0,1.44344675540924,3.64448189735413,0.0,0.0,0.0,0.0,14.3056344985962,6.86031246185303,0.0,0.0,22.0650997161865,9.58509635925293,1.38360607624054,0.0,64.0429983139038,0.0,0.0,0.0,2.0,4.57643604278564,0.0,1.0,0.249161750078201,1.17082035541534,63.9107513427734,-0.12456389516592,0.0,0.223606795072556,3.0,0.0,-0.0390196107327938,0.0,0.0,0.0,0.0,0.780284762382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.337282091379166,0.0,0.0,0.0,0.0,0.0,176.009994506836,0.750838220119476,0.0,1.0,0.375367969274521,0.0,0.0,0.573300004005432,0.0,0.0376673489809036,0.0,0.0,0.0,0.0,94.030029296875,0.0,1.78999996185303,16.0,47.0086059570312,0.224292248487473,3.0,4.71721076965332,0.0,0.0,0.0,5.0,23.3549251556396,0.0,1.0,5.0,,0.981486797332764,2.0,0.0,0.0,0.5,0.5,1.0,0.0,0.0,4.30807685852051,1.0,0.0,5.77446889877319,20.0,5.0,4.33209180831909,1.0,1.0,6.99627590179443,1.0,0.0,1.5,0.0,0.0,0.0,154.24462890625,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,141.682571411133,0.0,4.0,0.379644095897675,3.0,5.0,159.966644287109,15.0,0.0,0.0,20.2299995422363,0.0,289.972564697266,0.0,0.0,0.0,0.0,0.0,0.0706992447376251,10.9320697784424,0.0,15.9979419708252,-0.0160443913191557,-0.0193052291870117,0.0,0.0,0.0,177.534942626953,0.0,176.917541503906,11.9964618682861,0.466667264699936,27.1382369995117,0.0,0.0470477379858494,1.28265225887299,0.7772,0.0,0.0,0.0,0.0,0.0,0.0,265.709136962891,1.0,1.0,0.0,3.94721364974976,132.836456298828,0.180598378181458,0.0,14.5099296569824,13.3298473358154,1.72360682487488,0.0,0.0,0.0,2.17082047462463,0.0,0.0,0.0,88.174186706543,0.0,0.0,0.0,-44.0810852050781,0.478702872991562,0.0,0.0,-13.8083896636963,0.0,0.328672885894775,0.0,4.0,0.0,0.0,0.0,0.0,0.0,31.2033748626709,20.23,0.0826524198055267,0.421008199453354,4.0,-15.5995607376099,0.817429065704346,0.0,0.800999999046326,3.0,0.819401621818542,3.32192802429199,-4.886559009552,0.0,0.0,1.0,12.0,0.0,0.0,0.0,-0.415690958499908,1.0,0.0,21.9718,20.0,0.0,0.0,4.5,1.0,0.0,2.0
-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%29,6.25553274154663,0.0,7.47677373886108,9.78932094573975,4.85859775543213,0.0,3.76564860343933,0.0,1.43376398086548,10.7115049362183,0.0,2.46063017845154,27.4755992889404,35.1845932006836,1.77339732646942,1.0,208.157998085022,1.74958980083466,5.0,0.952015101909637,8.0,3.43675518035889,0.0,0.0,0.573525965213776,0.487883627414703,80.7446823120117,-0.77714991569519,1.0,0.0,0.0,0.0,-0.0811360105872154,3.69772696495056,0.133333333333333,1.0,0.0504507720470428,0.213544145226479,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.375893115997314,0.0,0.0,0.0,0.0,1.0,259.079986572266,0.426474064588547,8.0,0.0,0.577888906002045,10.0,1.0,0.143500000238419,0.0,0.0544358529150486,0.0,1.0,0.0,0.0,76.0571823120117,1.0,1.24000000953674,310.0,103.060432434082,0.0550753362476826,1.0,9.70806407928467,16.0,2.0,0.0,10.5155553817749,1.52645528316498,0.0,4.24489784240723,2.0,2.34319519996643,0.614595472812653,1.12200844287872,0.0,0.0,0.0,0.5,4.0,0.25,0.0,18.2465209960938,4.0,0.0,23.89111328125,72.0,10.5155555555556,21.1354160308838,4.24489795918367,3.0,33.0233001708984,2.0,2.34319526627219,0.0,2.28916168212891,0.0,24.183687210083,806.787658691406,2.0,0.0,0.0,2.90863704681396,20.3844223022461,5.0,1.0,0.0,3.23302745819092,0.0,940.199157714844,0.365148365497589,15.0,0.181156307458878,0.0,14.0,1273.8134765625,20.0,0.0,884.077758789062,,0.0,341.557983398438,739.492919921875,0.0,0.0,0.235702261328697,0.0,0.307073175907135,12.0112419128418,0.321975260972977,31.9720726013184,-0.137584418058395,-0.0876747146248817,2.0,0.435857951641083,0.171102777123451,-62.1004028320312,-0.111493550240993,572.236450195312,11.9989995956421,0.39013347029686,57.2523574829102,0.0,0.322826266288757,1.32499885559082,1.6421,0.0,0.5,0.666666686534882,0.0,0.0,2.0,180.101119995117,1.0,0.0,0.0,7.62875413894653,244.044006347656,0.191200986504555,2.0,24.2667579650879,22.9884052276611,4.55451631546021,0.0,1.0,0.843146443367004,3.64481949806213,0.81649661064148,1.0,2.0,242.201522827148,1.00929236412048,2.52707648277283,0.142857149243355,-328.192474365234,0.558972299098969,0.88441014289856,1.73256599903107,-34.2639541625977,0.890213429927826,0.0205922499299049,0.497245490550995,15.0,2.52506470680237,0.0,0.0,0.238484591245651,0.0,102.282348632812,139.73,0.277925908565521,0.173348411917686,15.0,-138.596542358398,0.539150178432465,0.0,1.38399994373322,0.0,0.808799028396606,4.80735492706299,-14.4697580337524,2.0,0.122409038245678,3.0,181.0,0.123244717717171,0.120738692581654,0.0,-0.332243740558624,7.0,0.0,48.8434,72.0,0.0,0.0,10.1293916702271,0.0,2.0,6.66470384597778
-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%29,11.0239744186401,1.0,9.31446266174316,16.1848487854004,9.1226167678833,0.0,7.65443181991577,0.0,0.465511530637741,11.3762178421021,0.0,6.51950645446777,101.468200683594,141.321426391602,5.85855674743652,0.0,341.664991378784,4.59121513366699,12.0,3.35522675514221,12.0,4.19433736801147,0.0,0.0,0.426429718732834,0.929905354976654,148.525299072266,-0.807413280010223,7.02961397171021,0.0,2.0,0.0,-0.0780474096536636,21.5080966949463,0.185185185185185,0.0,0.192534267902374,0.184134274721146,10.0,0.0,0.0,0.0,0.0,0.0,2.0,0.350686579942703,0.0,0.0,0.0,0.0,0.0,1425.06005859375,0.573570311069489,16.0,1.0,1.08601319789886,16.0,0.0,0.693899989128113,0.0,0.0345903858542442,0.0,2.0,0.0,1.0,240.45849609375,2.0,2.89000010490417,1424.0,455.290496826172,0.0625170171260834,1.0,14.5013647079468,42.0,2.0,0.0,19.7530860900879,3.57636380195618,0.0,8.34714031219482,4.0,4.13527965545654,0.817961990833282,1.97197377681732,0.0,0.0,0.0,0.5,3.0,0.459564566612244,1.0,69.9218063354492,5.0,0.0,36.1706161499023,132.0,19.7530864197531,31.1107521057129,8.34714003944773,4.0,46.7227973937988,0.0,4.13527945888216,0.142857149243355,4.39021587371826,1.0,49.3911361694336,1792.0908203125,1.0,3.0236599445343,0.0,7.28361701965332,47.6015815734863,12.0,0.0,4.29891729354858,11.1981191635132,0.0,2154.64208984375,0.0,27.0,0.361977875232697,0.0,25.0,3158.1435546875,43.0,0.0,3278.57299804688,68.5299987792969,0.0,498.955261230469,2973.23803710938,0.0,1.0,0.0641500279307365,0.0,0.554041504859924,25.909725189209,0.38864454627037,34.9688529968262,-0.299468994140625,0.0724994912743568,5.0,0.748911738395691,-0.00458543980494142,95.2706604003906,-0.069588765501976,1225.95690917969,11.8500003814697,0.338915318250656,72.9307861328125,0.0,0.181628838181496,1.13014805316925,2.5926,1.0,0.650697648525238,0.428571432828903,0.0,0.0,7.0,371.375610351562,1.0,0.0,0.0,14.6563243865967,703.172424316406,0.22938959300518,1.0,51.9302749633789,22.3966026306152,8.28714847564697,0.0,0.0,1.99710655212402,6.48818922042847,0.0,2.0,0.0,276.104949951172,2.86123204231262,4.83977222442627,0.0,-522.784423828125,0.440546125173569,3.70902037620544,3.45567035675049,-50.5341835021973,2.49237656593323,0.481497198343277,1.44768738746643,27.0,11.2252759933472,0.0,0.0,0.871181309223175,0.0,178.772598266602,71.36,0.259658724069595,0.137058079242706,27.0,-338.492767333984,1.01182842254639,0.0,1.4539999961853,2.0,0.770610392093658,5.64385604858398,-32.7199020385742,5.0,0.0372678004205227,1.0,476.0,0.177121207118034,0.298699021339417,0.0,-0.348774999380112,11.0,0.0,93.805,132.0,0.0,2.0,18.1374645233154,1.0,5.0,11.9179229736328
-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%2C1-2H3,7.5029935836792,0.0,11.0376119613647,14.8662185668945,6.08022594451904,0.0,4.21766519546509,0.0,1.72000348567963,9.64327716827393,2.0,3.41826200485229,79.7360000610352,94.9470291137695,2.63718581199646,0.0,208.178995132446,2.09337735176086,12.0,1.29687428474426,10.0,5.90482807159424,0.0,0.0,0.325517416000366,0.6910440325737,66.0323486328125,-0.372555047273636,7.25204372406006,0.0,2.0,0.0,-0.0454530566930771,15.8385400772095,0.111111111111111,0.0,0.096225045621395,0.264067322015762,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.360948979854584,0.0,0.0,0.0,0.0,0.0,1024.02001953125,0.674482583999634,7.0,0.0,0.77194607257843,12.0,0.0,1.37119996547699,0.0,0.0392009504139423,0.0,0.0,0.0,0.0,202.72639465332,0.0,2.89000010490417,552.0,232.020584106445,0.0801427885890007,2.0,11.7824649810791,24.0,0.0,0.0,13.4320983886719,8.04185676574707,0.0,5.76000022888184,0.0,3.48444437980652,0.719557583332062,1.35105729103088,0.0,0.0,0.0,0.5,2.0,0.333333343267441,1.0,45.4006652832031,2.0,0.0,17.7199764251709,86.0,13.4320987654321,18.3323707580566,5.76,2.0,25.6647415161133,2.0,3.48444444444444,0.125,2.9750542640686,0.0,24.9971122741699,1123.56884765625,0.0,3.31046652793884,0.0,3.38035488128662,16.3323707580566,12.0,0.0,3.48040437698364,4.61595249176025,0.0,1271.74096679688,0.0,18.0,0.177394539117813,0.0,17.0,1699.71752929688,35.0,0.0,1572.37121582031,52.0400009155273,0.0,482.206451416016,1096.75024414062,0.0,0.0,0.0,0.0,0.0351389832794666,18.3577251434326,0.136082768440247,14.0040893554688,-0.0147955995053053,0.000489473110064864,6.0,0.368390560150146,-0.00644512753933668,191.316253662109,0.0137159964069724,627.4599609375,11.8500003814697,0.552252054214478,46.4106101989746,0.0,0.306847006082535,1.51390206813812,3.0586,0.0,0.0,0.0,0.0,0.0,6.0,369.777526855469,1.0,0.0,0.0,10.3259086608887,423.210815429688,0.120444498956203,0.0,40.6022758483887,21.4914817810059,5.76052474975586,0.100000001490116,0.0,1.20857262611389,4.5586576461792,0.0,0.0,0.0,178.461273193359,1.27220189571381,3.07667112350464,0.0,-204.249130249023,0.600701093673706,1.43869602680206,1.9312196969986,-24.9191284179688,1.28267228603363,1.88018941879272,0.714368581771851,18.0,4.50854015350342,0.0,0.0,0.364484459161758,0.0,97.8394012451172,52.04,0.107152797281742,0.108438834547997,18.0,-111.97730255127,1.19142019748688,0.0,1.28600001335144,0.0,0.879555523395538,5.08746290206909,-13.6616334915161,2.0,0.0,2.0,274.0,0.0481125228106976,0.109910994768143,0.0,-0.303225368261337,9.0,0.0,73.9888,86.0,0.0,4.0,12.4138488769531,0.0,2.0,8.05855083465576
-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%29,13.1580781936646,0.0,10.3977508544922,18.3246765136719,9.7177906036377,0.0,7.34221315383911,0.0,1.69099855422974,9.86855220794678,1.0,5.82828140258789,120.499198913574,237.279174804688,5.89482498168945,1.0,386.330993652344,3.81750249862671,11.0,2.32700228691101,19.0,5.59582328796387,0.0,1.0,0.252751559019089,1.51366364955902,97.9889755249023,-0.631903052330017,8.37185859680176,0.144337564706802,3.0,0.0,-0.0418804474174976,15.060097694397,0.258064516129032,0.0,0.16423474252224,0.150902643799782,7.0,0.0,1.34428107738495,0.0340206921100616,0.0,0.0,1.0,0.43720668554306,0.0,1.0,0.0,0.0,1.0,3032.080078125,0.747248411178589,6.0,1.0,1.8681925535202,17.0,0.0,-1.17610001564026,0.0,0.0395916476845741,0.0,2.0,0.0,0.0,427.469512939453,1.0,2.89000010490417,2977.0,1068.71472167969,0.110894240438938,8.0,22.6487236022949,39.0,0.0,1.0,23.6586894989014,3.42083883285522,0.0,11.0394811630249,5.0,7.57119989395142,0.767956435680389,2.81377935409546,0.0,0.0,0.288675129413605,0.473684221506119,5.0,0.550863802433014,5.0,94.4010848999023,6.0,0.144337564706802,38.4766311645508,148.0,23.6586888657648,36.8315124511719,11.0394808004327,6.0,51.1291275024414,3.0,7.5712,0.334407120943069,4.43899011611938,0.0,49.3816108703613,1964.28356933594,2.0,3.69611144065857,0.0,5.49454689025879,41.2761383056641,11.0,1.65096366405487,2.71982383728027,6.98404932022095,0.0,2209.41479492188,0.0,31.0,0.321687817573547,1.14471423625946,29.0,2916.77709960938,60.0,0.0,2653.54077148438,,0.0,658.356262207031,2277.40795898438,0.0,0.0,0.117851130664349,0.0,0.532957494258881,41.3854179382324,0.293633610010147,31.9720726013184,-0.293794274330139,0.0812971889972687,4.0,0.5838942527771,-0.0776382759213448,374.010345458984,0.0369256027042866,1890.93530273438,11.9961462020874,0.492241084575653,61.6210289001465,1.0,0.175563469529152,1.42804658412933,2.3136,0.0,0.0,0.100000001490116,0.0,0.0,5.0,565.177795410156,0.899999976158142,0.0,0.0,18.1289691925049,1412.99853515625,0.129555881023407,3.0,67.6345825195312,29.944953918457,11.0680208206177,0.0,0.0,1.85451698303223,9.11783981323242,0.342918395996094,1.0,2.0,191.167434692383,1.98510313034058,5.73979234695435,0.0,-477.936859130859,0.498598873615265,2.1931836605072,3.77323794364929,-31.6760749816895,2.68252015113831,1.38321125507355,1.66494679450989,31.0,3.83851146697998,0.0,0.0,1.03576147556305,0.995789110660553,144.588577270508,140.24,0.150195389986038,0.084744468331337,31.0,-361.485260009766,2.03210115432739,0.0,0.456000000238419,2.0,0.870444118976593,5.85798120498657,-23.9580478668213,8.0,0.0340206921100616,4.0,907.0,0.0920459628105164,0.169249266386032,0.0,-0.400770843029022,18.0,0.0,115.3806,148.0,0.0,1.0,20.8551597595215,2.0,8.0,13.8086814880371
-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%29,6.83538341522217,0.0,4.37147617340088,8.63502311706543,5.74842691421509,0.0,5.47612047195435,0.0,3.69207167625427,10.7663288116455,0.0,4.23943901062012,61.1085014343262,46.7051734924316,3.09447908401489,0.0,186.152996063232,3.06746768951416,6.0,2.06396985054016,7.0,5.6653847694397,0.0,0.0,0.316425800323486,0.624633312225342,58.0212898254395,-0.362520009279251,4.28426074981689,0.0,1.0,0.0,-0.0455573536455631,10.8581981658936,0.0,1.0,0.133967250585556,0.255763560533524,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.325287699699402,0.0,0.0,0.0,0.0,0.0,814.030029296875,0.683574199676514,7.0,0.0,0.783151507377625,15.0,0.0,-0.456800013780594,0.0,0.0430203080177307,0.0,3.0,0.0,0.0,154.791030883789,1.0,2.45000004768372,324.0,177.33967590332,0.135386794805527,1.0,9.74167442321777,24.0,0.0,0.0,10.1730108261108,9.0620288848877,0.0,3.78559994697571,0.0,1.6457142829895,0.583987653255463,1.10490465164185,0.0,0.0,0.0,0.428571432828903,1.0,0.247525274753571,1.0,22.2556495666504,1.0,0.0,16.079963684082,84.0,10.1730103806228,17.8309268951416,3.7856,3.0,26.6894702911377,3.0,1.64571428571429,0.0,2.48997497558594,0.0,25.3294811248779,1100.22790527344,3.0,1.05421149730682,0.0,4.83013200759888,21.7170867919922,6.0,0.25,2.44948983192444,6.76416397094727,0.0,1331.48156738281,0.0,17.0,0.358363717794418,0.0,15.0,1964.38366699219,30.0,0.0,1803.90026855469,,0.0,417.839630126953,1333.04040527344,0.0,0.0,0.078567422926426,0.0,0.134582966566086,17.7181053161621,0.350916475057602,14.0050926208496,-0.0549320131540298,0.000202594863367267,2.0,0.691662490367889,-0.0541762560606003,174.71159362793,0.0489830821752548,545.180358886719,11.8999996185303,0.515999555587769,42.1506462097168,0.0,0.129687115550041,1.3016402721405,2.4371,0.0,0.0,0.0,0.0,0.0,4.0,325.286254882812,0.75,0.0,0.0,8.74855899810791,372.671203613281,0.121929086744785,2.0,34.4218940734863,20.4716835021973,5.44919443130493,0.0,0.0,1.37471485137939,4.47955465316772,0.70710676908493,1.0,2.0,150.574676513672,2.31747794151306,3.45891118049622,0.0,-172.50910949707,0.460353046655655,2.80166482925415,2.86462330818176,-21.6789646148682,1.92973959445953,0.208666235208511,1.16914987564087,17.0,7.79327058792114,0.0,0.0,0.652275443077087,0.0,71.6526031494141,55.43,0.0990799516439438,0.164105772972107,17.0,-82.090347290039,1.16906809806824,0.0,0.953999996185303,0.0,0.878070890903473,4.90689039230347,-10.3161725997925,0.0,0.0416666679084301,3.0,182.0,0.163430035114288,0.286269396543503,0.0,-0.293199598789215,6.0,0.0,60.7471,84.0,0.0,1.0,10.4138488769531,1.0,0.0,7.25402021408081
-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%2C1-4H3,8.69686985015869,0.0,17.1296977996826,20.99827003479,7.00575113296509,0.0,5.05976009368896,0.0,3.29188060760498,10.0454006195068,0.0,3.68780708312988,93.3126983642578,147.788436889648,2.56922292709351,0.0,246.20799446106,2.66021800041199,12.0,2.01539397239685,12.0,6.01162242889404,0.0,0.0,0.274470686912537,0.8254514336586,42.4409523010254,-0.349185079336166,8.69190216064453,0.0,4.0,0.0,-0.028406385332346,15.6241292953491,0.19047619047619,1.0,0.19073785841465,0.235096111893654,11.0,0.0,0.0,0.0,0.0,0.100000001490116,0.0,0.447552919387817,0.0,0.0,0.0,0.0,0.0,1384.03002929688,0.725529313087463,16.0,0.0,0.923027634620667,12.0,0.0,1.85199999809265,0.0,0.0390396527945995,0.0,0.0,0.0,2.0,258.502349853516,0.0,3.0,899.0,328.869964599609,0.0618788823485374,0.0,13.9096260070801,30.0,0.0,0.0,16.3718814849854,6.54332399368286,0.0,7.31985712051392,3.0,4.25,0.862822711467743,1.52578341960907,0.0,0.0,0.0,0.5,3.0,0.52578341960907,0.0,69.6057891845703,3.0,0.0,21.079963684082,100.0,16.3718820861678,22.1632976531982,7.31985731272295,3.0,29.9971122741699,1.0,4.25,0.908560276031494,3.62239933013916,0.0,31.3294811248779,1349.19128417969,1.0,5.90230369567871,0.0,4.27267599105835,24.9971122741699,12.0,0.0,3.77033662796021,4.8503532409668,0.0,1531.79089355469,0.0,21.0,0.122354030609131,0.0,20.0,2054.35205078125,41.0,0.0,2036.25830078125,30.3299999237061,0.0,554.463439941406,1593.89318847656,0.0,0.0,0.0,0.0,0.196440890431404,26.9173469543457,0.16666667163372,14.0095205307007,-0.121314816176891,0.0172865353524685,4.0,0.19245009124279,0.0107605876401067,269.238861083984,-0.00618466874584556,759.389343261719,11.9933195114136,0.37319353222847,40.2588348388672,0.0,0.361825317144394,1.41841232776642,3.2348,0.0,0.0,0.0,0.0,0.0,8.0,433.071624755859,1.0,0.0,0.0,12.5132293701172,550.959228515625,0.0711017623543739,0.0,47.2226524353027,23.3029384613037,6.62880229949951,0.0,0.0,1.4901270866394,5.25760221481323,0.0,1.0,0.0,163.832748413086,1.38528668880463,3.34475517272949,0.333333343267441,-208.430099487305,0.597665905952454,1.30079197883606,2.01914501190186,-16.9558944702148,1.24741947650909,3.42990398406982,0.748991012573242,21.0,3.34162521362305,0.0,0.0,0.458151817321777,0.0,97.79248046875,30.33,0.0691192895174026,0.147186368703842,21.0,-124.412841796875,1.29934942722321,0.0,2.47399997711182,0.0,0.928898215293884,5.32192802429199,-10.1210479736328,4.0,0.0,1.0,377.0,0.0555555559694767,0.0526229776442051,0.0,-0.319642126560211,11.0,0.0,87.4687,100.0,0.0,2.0,14.6983060836792,0.0,4.0,9.48607063293457
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,3.14296913146973,0.0,3.48513650894165,5.32903718948364,1.57069683074951,0.0,0.971404492855072,0.0,0.828280091285706,6.81451082229614,0.0,0.333333343267441,29.6861991882324,15.5626087188721,0.955361783504486,0.0,108.055997848511,0.0,0.0,0.0,5.0,3.08642506599426,0.0,0.0,0.314561277627945,0.285758912563324,45.8224945068359,-0.186016589403152,0.0,0.0,2.0,0.0,-0.0617048442363739,1.0,0.428571428571429,0.0,0.0,0.503872752189636,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.448893219232559,,0.0,0.0,0.0,0.0,169.039993286133,0.685438752174377,3.0,0.0,0.405335903167725,0.0,0.0,-0.467200011014938,0.0,0.0258055254817009,0.0,0.0,0.0,1.0,71.0564956665039,0.0,1.46000003814697,71.0,42.0194358825684,0.166735380887985,2.0,2.67514824867249,6.0,2.0,0.0,8.0,23.0887050628662,0.0,3.9375,8.0,5.0,0.736330568790436,0.696923434734344,0.0,0.0,0.0,0.400000005960464,4.0,0.0,1.0,7.27512216567993,4.0,0.0,10.2689142227173,30.0,8.0,8.5779161453247,3.9375,2.0,9.71620559692383,0.0,5.0,0.25,0.6910440325737,0.0,7.55002069473267,232.83464050293,0.0,1.0,0.0,0.902368903160095,6.38383531570435,0.0,0.0,1.15470051765442,0.666666686534882,0.0,226.687774658203,1.0,7.0,0.17927473783493,0.0,8.0,239.3955078125,16.0,,161.451797485352,49.7400016784668,0.0,276.149108886719,111.816459655762,0.0,,0.0,0.0,0.198614105582237,11.3216562271118,0.0,16.0168704986572,-0.0550663843750954,-0.0354104600846767,0.0,0.0,0.0175745915621519,119.412010192871,-0.0552095547318459,190.398712158203,11.9989995956421,0.353248715400696,28.1758556365967,1.0,0.240492403507233,1.40030026435852,0.1886,0.0,0.200000002980232,0.0,0.0,0.0,0.0,220.691818237305,0.666666686534882,0.0,0.0,4.91803073883057,130.506652832031,0.142318427562714,0.0,16.1783447265625,8.3086462020874,2.203693151474,0.0,0.0,0.192995429039001,1.59942781925201,0.0,1.0,0.0,101.279800415039,0.221862941980362,0.590872824192047,0.0,-59.8920631408691,0.598158299922943,0.0813052505254745,0.35110929608345,-19.867208480835,0.0406526252627373,0.218275845050812,0.0,7.0,0.0,0.0,0.0,0.0,0.0,32.6092224121094,49.74,0.173635452985764,0.246145218610764,7.0,-19.2835445404053,0.888539016246796,0.0,-0.628000020980835,3.0,0.857681572437286,4.0,-6.39667701721191,3.0,0.0,0.0,54.0,0.0,0.0,0.0,-0.297991544008255,4.0,,29.106,30.0,0.0,0.0,6.56891393661499,0.0,3.0,3.66390252113342
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,4.39026069641113,0.0,4.2694673538208,8.03574275970459,3.34344482421875,0.0,2.35571956634521,0.0,2.86201763153076,8.74811363220215,1.0,1.30466866493225,47.3516006469727,28.0930595397949,3.55389213562012,0.0,122.105997085571,0.69780433177948,6.0,0.111111111938953,5.0,6.11449337005615,0.0,0.0,0.21108216047287,0.527510583400726,16.4050045013428,-0.13567815721035,0.5,0.0,3.0,0.0,-0.0215322505682707,5.11154460906982,0.0,0.0,0.0833333358168602,0.469850182533264,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.279978841543198,0.0,0.0,0.0,0.0,0.0,439.010009765625,0.78891783952713,7.0,0.0,0.507095992565155,6.0,0.0,1.54589998722076,0.0,0.0328813493251801,0.0,0.0,0.0,0.0,96.5155563354492,0.0,2.33999991416931,110.0,62.0377006530762,0.0264298282563686,3.0,4.02267694473267,13.0,0.0,0.0,8.10000038146973,7.70789432525635,0.0,2.93877553939819,0.0,1.75,0.470836490392685,0.952529728412628,0.0,0.0,0.0,0.400000005960464,1.0,0.272165536880493,0.0,16.8347759246826,1.0,0.0,10.3599882125854,48.0,8.1,10.1661853790283,2.93877551020408,1.0,14.3323707580566,1.0,1.75,0.75,2.00613451004028,0.0,13.664740562439,577.388061523438,0.0,2.38110160827637,0.0,2.69851565361023,7.16618537902832,6.0,0.0,5.4989185333252,3.27736973762512,0.0,635.339721679688,0.0,10.0,0.442260563373566,0.0,10.0,836.310852050781,23.0,0.0,706.945068359375,26.0200004577637,0.0,333.365173339844,323.829498291016,0.0,0.0,0.0,0.0,0.0178787317126989,13.5516910552979,0.0555555559694767,14.0030784606934,-0.00826219841837883,0.00457697361707687,4.0,0.222222223877907,-0.00885003712028265,202.109680175781,0.00672930618748069,224.823211669922,11.8500003814697,0.490345537662506,19.0322532653809,0.0,0.148482203483582,1.26851058006287,2.194,0.0,0.0,0.0,0.0,0.0,2.0,275.939910888672,0.666666686534882,0.0,0.0,6.73205089569092,177.367050170898,0.0469022393226624,0.0,25.6083087921143,11.5009145736694,3.44337558746338,0.0,0.0,0.849679350852966,2.8123927116394,0.0,0.0,0.0,73.8302383422852,1.12373566627502,1.73803389072418,0.0,-47.456169128418,0.49818617105484,1.08678770065308,1.19118571281433,-7.53133916854858,0.484116762876511,2.38980674743652,0.262891709804535,10.0,3.53277564048767,0.0,0.0,0.0240562614053488,0.0,25.823616027832,26.02,0.106902748346329,0.193095520138741,10.0,-16.5987529754639,0.212383285164833,0.0,1.28900003433228,0.0,0.953097760677338,4.32192802429199,-2.63423776626587,0.0,0.0,1.0,76.0,0.020833333954215,0.0745281279087067,0.0,-0.302037864923477,4.0,0.0,45.0654,48.0,0.0,3.0,7.72361469268799,0.0,0.0,4.60906076431274
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,2.38962864875793,0.0,2.3121657371521,3.74318742752075,1.64384686946869,0.0,1.12993609905243,0.0,8.46734428405762,6.59975957870483,0.0,0.288675129413605,18.7336006164551,7.99413061141968,1.19247436523438,0.0,80.0499992370605,0.0,0.0,0.0,3.0,4.82612133026123,0.0,0.0,0.321297466754913,0.0625,85.9421920776367,-0.309116214513779,0.0,0.0,0.0,0.0,-0.0819663405418396,0.5,0.0,1.0,0.0,0.288775503635406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.335337728261948,0.0,0.0,0.0,0.0,0.0,114.040000915527,0.678702533245087,5.0,0.0,0.652971088886261,5.0,0.0,-0.884400010108948,0.0,0.09063059091568,0.0,0.0,0.0,0.0,68.8678894042969,0.0,1.24000000953674,26.0,66.2569198608398,0.0637283846735954,0.0,9.1962776184082,2.0,0.0,0.0,4.16666650772095,16.4829616546631,0.0,1.63265311717987,0.0,0.979591846466064,0.610322535037994,0.288675129413605,0.0,0.0,0.0,0.333333343267441,2.0,0.0,1.0,3.59322094917297,2.0,0.0,7.43995237350464,26.0,4.16666666666667,7.19091415405273,1.63265306122449,4.0,8.77232265472412,3.0,0.979591836734694,0.0,0.40824830532074,0.0,2.52617335319519,212.850067138672,3.0,0.0,0.0,0.433012694120407,0.0,0.0,1.88988161087036,0.0,0.0,0.0,221.123748779297,0.0,6.0,0.318571895360947,0.0,6.0,248.555191040039,12.0,0.0,56.8419914245605,59.939998626709,0.0,232.601226806641,0.0,0.0,0.0,0.144337564706802,0.0,0.143685355782509,7.21924209594727,0.144337564706802,14.1031160354614,-0.117957346141338,0.0580769814550877,0.0,0.0,-0.0119623141363263,113.849029541016,0.0,306.466583251953,11.9989995956421,0.485329538583755,54.9796142578125,0.0,0.213274791836739,1.28642296791077,-0.7827,0.0,0.0,0.0,0.0,0.0,0.0,216.196228027344,0.5,0.0,0.0,3.20710682868958,207.999649047852,0.269797414541245,1.0,11.9207582473755,28.8697776794434,1.70710682868958,0.0,0.0,0.0754441767930984,1.03033006191254,1.31037068367004,1.0,3.0,102.347198486328,0.0662912577390671,0.566941738128662,0.0,-98.466941833496,0.465755730867386,0.0,0.309359222650528,-26.1098384857178,0.0441941730678082,0.782163381576538,0.0,6.0,0.0,0.0,0.0,0.0,0.0,32.6020278930664,68.32,0.159928798675537,0.196890890598297,6.0,-31.3659954071045,0.238547280430794,0.0,0.347000002861023,0.0,0.730202555656433,3.58496260643005,-8.31711673736572,0.0,0.0441941730678082,4.0,29.0,0.0220970865339041,0.0,0.0,-0.319627285003662,2.0,0.0,18.7931,26.0,0.0,0.0,4.40577745437622,0.0,0.0,2.8938467502594
-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%2C7H2,7.18517684936523,0.0,8.43703651428223,10.9659442901611,6.14791107177734,0.0,5.24543619155884,0.0,1.13272154331207,9.97271347045898,0.0,4.38310384750366,7.48680019378662,33.7729644775391,2.46571087837219,0.0,202.147994995117,3.07494831085205,12.0,2.45021033287048,8.0,3.68860149383545,0.0,0.0,0.467419594526291,0.460265100002289,0.0,-0.325609862804413,9.72837352752686,0.0,0.0,0.0,-0.0381616204977036,17.1613941192627,0.0555555555555556,0.0,0.092181496322155,0.181901723146439,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0800120308995247,0.0,0.0,0.0,0.0,0.0,489.029998779297,0.532580375671387,15.0,0.0,0.371001601219177,12.0,1.0,0.409599989652634,0.0,0.0312545485794544,0.0,0.0,0.0,0.0,108.254112243652,0.0,2.55999994277954,414.0,75.4110565185547,0.00576302548870444,0.0,6.35290622711182,25.0,2.0,0.0,11.1111106872559,8.14869785308838,0.0,4.34911251068115,3.0,1.96604943275452,0.93446034193039,1.10549890995026,0.0,0.0,0.0,0.5,2.0,0.358304977416992,1.0,21.4923133850098,0.0,0.0,17.9089260101318,88.0,11.1111111111111,19.2731170654297,4.3491124260355,0.0,27.7710227966309,0.0,1.96604938271605,0.0,2.78042793273926,0.0,26.660737991333,1014.55444335938,0.0,0.0,0.0,4.23468589782715,20.660737991333,12.0,0.0,0.0,5.81259679794312,0.0,1227.71899414062,0.0,18.0,0.224851667881012,0.0,16.0,1790.99194335938,25.0,0.0,1619.95275878906,34.1399993896484,0.0,450.847442626953,1134.72314453125,0.0,0.0,0.078567422926426,0.0,0.0602665618062019,11.0948629379272,0.37359693646431,15.995922088623,-0.0017831166042015,-0.0184863768517971,5.0,0.619346439838409,-0.00601186463609338,29.3775806427002,0.00415763026103377,314.065490722656,11.8500003814697,0.545353293418884,31.2961025238037,0.0,0.32703897356987,1.13022935390472,3.6892,0.0,0.5,0.0,0.0,0.0,7.0,240.112518310547,1.0,0.0,0.0,8.51226902008057,167.26513671875,0.0,0.0,31.5851364135742,14.0910329818726,5.11124610900879,0.0,1.0,1.04035484790802,3.93248343467712,0.0,0.0,0.0,210.734939575195,1.51259577274323,2.98808217048645,0.0,-146.800369262695,0.504864096641541,1.74993205070496,2.24509572982788,-17.2050685882568,1.57348430156708,0.16777215898037,0.91714358329773,18.0,5.14592981338501,0.0,0.0,0.584113776683807,0.0,95.0093078613281,45.82,0.250080108642578,0.181909739971161,18.0,-66.1845703125,0.0631970167160034,0.0,5.86100006103516,0.0,1.0,5.0,-7.75686168670654,1.0,0.0441941730678082,0.0,220.0,0.153896108269691,0.218667790293694,0.0,-0.132697179913521,7.0,0.0,63.506,88.0,0.0,4.0,11.1209554672241,0.0,1.0,7.75402021408081
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,3.0,0.0,0.813501119613647,2.44040417671204,0.0,0.0,0.0,0.0,73.3382568359375,10.4394407272339,0.0,0.0,26.8490009307861,4.96389150619507,0.813473224639893,0.0,153.822996139526,0.0,0.0,0.0,2.0,6.91758489608765,0.0,1.0,0.84728217124939,2.91572594642639,73.3382568359375,-0.317527711391449,0.0,0.826530635356903,0.0,0.0,-0.0793819278478622,0.0,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.427129507064819,0.0,0.0,0.0,0.0,0.0,4.03999996185303,0.152717858552933,0.0,0.0,0.0572325848042965,0.0,0.0,3.58459997177124,0.0,0.0572325848042965,0.0,0.0,0.0,0.0,35.2185401916504,0.0,1.12999999523163,16.0,13.1985101699829,0.333317667245865,0.0,13.1985101699829,0.0,0.0,0.0,5.0,23.1472549438477,0.0,1.0,4.0,,0.632967114448547,2.0,0.0,0.0,0.5,0.5,0.0,0.0,0.0,1.98519086837769,0.0,0.0,35.8510131835938,20.0,5.0,11.8069496154785,1.0,0.0,52.2765197753906,0.0,0.0,0.0,0.0,0.0,0.0,300.538757324219,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,288.931091308594,0.0,4.0,0.333335429430008,0.0,5.0,287.442962646484,5.0,0.0,0.0,0.0,0.0,406.88232421875,0.0,0.0,4.0,0.0,0.0,0.175556600093842,1.67999994754791,0.0,34.9720077514648,-0.140445277094841,0.0526669770479202,0.0,0.0,0.0,-333.544067382812,0.0,179.96760559082,11.999472618103,0.355824142694473,65.6051025390625,0.0,1.01611385616707e-05,1.16383755207062,2.5529,4.0,0.0,0.0,0.0,0.0,0.0,73.3382568359375,1.0,0.0,0.0,5.03557348251343,27.4842662811279,0.152717858552933,0.0,10.4799995422363,27.4842662811279,2.26778674125671,0.0,0.0,0.0,3.85714292526245,0.0,0.0,0.0,406.88232421875,0.0,0.0,0.0,-152.483337402344,0.38088396191597,0.0,0.0,-38.1208343505859,0.0,12.8493576049805,0.0,4.0,0.0,0.0,0.0,0.0,0.0,195.393264770508,0.0,0.399312883615494,1.0,4.0,-73.2256393432617,0.813429832458496,0.0,2.86400008201599,0.0,0.84728217124939,3.32192802429199,-18.3064098358154,0.0,0.0,0.0,12.0,0.0,0.0,0.0,-0.118298806250095,1.0,0.0,26.143,20.0,0.0,0.0,4.5,0.0,0.0,2.0
-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%29,7.57924890518188,1.0,5.43136072158813,9.40996551513672,4.55672597885132,0.0,3.49988985061646,0.0,1.16986417770386,,0.0,2.24338936805725,33.9707984924316,52.3631210327148,2.78842687606812,0.0,241.054996490479,1.40198934078217,5.0,0.878304839134216,8.0,,0.0,0.0,0.458486378192902,0.483709126710892,164.658706665039,-0.885036289691925,1.31037068367004,0.0223718676716089,1.0,0.0,-0.0943244770169258,2.94168281555176,0.3125,0.0,0.0653902590274811,0.162312388420105,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.42047107219696,0.0,0.0,0.0,0.0,0.0,489.100006103516,0.541513621807098,8.0,2.0,1.04530739784241,5.0,1.0,-0.354999989271164,0.0,0.0516897328197956,1.0,0.0,0.0,0.0,100.37606048584,3.0,1.01999998092651,470.0,193.760284423828,0.126480609178543,3.0,9.58131313323975,19.0,3.0,0.0,14.0625,0.80312305688858,0.0,5.55765581130981,7.0,4.42361116409302,0.555700182914734,2.4018611907959,0.0,0.0,0.353553384542465,0.5,5.0,0.287863373756409,2.0,24.9279651641846,6.0,0.0,27.3771915435791,78.0,14.0625,28.1771411895752,5.55765595463138,6.0,32.7134857177734,0.0,4.42361111111111,0.0,2.69407677650452,2.0,24.7582416534424,560.570556640625,2.0,0.908560276031494,0.0,3.66799902915955,23.6017208099365,5.0,0.0,1.15470051765442,3.89992117881775,0.0,639.597473144531,0.81649661064148,16.0,0.296326994895935,0.0,16.0,857.09912109375,27.0,0.0,715.7509765625,,0.0,265.878204345703,539.75537109375,0.0,0.0,0.096225045621395,0.0,0.675445020198822,26.275276184082,0.219821989536285,,-0.517523109912872,0.146850258111954,2.0,0.322104275226593,0.208081766963005,35.7462844848633,-0.295440196990967,831.084167480469,,0.434514939785004,62.8645057678223,0.0,0.182894289493561,1.38173151016235,1.6086,0.0,2.17637634277344,1.61098504066467,0.0,1.0,1.0,233.141586303711,1.0,0.0,1.0,8.53178119659424,450.043395996094,0.382449716329575,1.0,29.6367225646973,22.254337310791,4.55964946746826,0.0,1.0,0.720089793205261,3.20646286010742,0.0,0.0,0.0,197.395309448242,0.86339420080185,1.92536985874176,0.0,-381.040771484375,0.526745498180389,0.69110518693924,1.20938873291016,-40.6101684570312,0.58836030960083,0.126025006175041,0.298830062150955,16.0,0.5,0.0,0.0,0.16577160358429,0.0,84.9859619140625,145.87,,0.232512667775154,16.0,-164.052124023438,1.19017815589905,0.0,-1.21200001239777,2.0,0.617550313472748,5.0,-17.4841766357422,5.0,0.0288675129413605,3.0,205.0,0.0621898733079433,0.0674257501959801,0.0,,7.0,0.0,50.7175,78.0,0.0,0.0,12.3449354171753,0.0,5.0,7.31034898757935
-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%2C1-3H3,7.73997592926025,0.0,20.050479888916,22.7443618774414,5.86238193511963,0.0,4.43689298629761,0.0,0.525920450687408,8.86253929138184,0.0,3.34738922119141,78.4681015014648,84.8156356811523,2.54338264465332,0.0,222.185995101929,2.17926859855652,12.0,1.33718800544739,11.0,5.97079133987427,0.0,0.0,0.350150495767593,0.613880276679993,6.89186906814575,-0.357219725847244,7.7704873085022,0.0,3.0,0.0,-0.0207577552646399,11.0019655227661,0.157894736842105,0.0,0.0745356008410454,0.275143414735794,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.148418560624123,0.0,0.0,0.0,0.0,0.0,990.030029296875,0.649849534034729,15.0,0.0,0.662969410419464,12.0,0.0,2.13059997558594,0.0,0.0312876030802727,0.0,0.0,0.0,1.0,243.25569152832,0.0,2.77999997138977,707.0,248.16682434082,0.00661699660122395,1.0,11.7117691040039,23.0,0.0,0.0,14.4099721908569,1.89625239372253,0.0,6.96320009231567,2.0,4.56599283218384,0.817265093326569,1.1969233751297,0.0,0.0,0.0,0.454545468091965,3.0,0.16666667163372,0.0,54.3964042663574,3.0,0.0,19.079963684082,88.0,14.409972299169,20.1909141540527,6.9632,3.0,26.3294811248779,0.0,4.56599286563615,0.481411129236221,2.25076985359192,0.0,24.6618518829346,1048.99096679688,0.0,4.52331876754761,0.0,2.73353981971741,18.3294811248779,12.0,1.0,2.57754731178284,3.01615953445435,0.0,1162.8515625,0.365148365497589,19.0,0.111824750900269,0.0,18.0,1484.81274414062,35.0,0.0,1336.53442382812,27.9599990844727,0.0,604.93017578125,973.847045898438,0.0,0.0,0.0,0.0,0.149966642260551,21.8845195770264,0.16666667163372,14.0095186233521,-0.0553979463875294,-0.0299194399267435,4.0,0.249296993017197,-0.00216462020762265,183.362457275391,-0.0186564419418573,624.174194335938,11.9933423995972,0.561232268810272,31.8424968719482,2.0,0.411168694496155,1.36559653282166,4.4764,0.0,0.0,0.0,0.0,0.0,8.0,397.592254638672,0.833333313465118,0.0,0.0,10.9604425430298,405.619293212891,0.0112644992768764,0.0,41.0354804992676,19.1424446105957,5.90798187255859,0.0,0.0,0.905928671360016,4.44982862472534,0.0,0.0,0.0,214.229782104492,0.858890056610107,2.64870357513428,0.0,-218.554901123047,0.655945658683777,0.758893072605133,1.62308263778687,-12.7000522613525,0.970275282859802,4.53945636749268,0.481195777654648,19.0,1.48674774169922,0.0,0.0,0.215426847338676,0.0,131.070495605469,27.96,0.0874139219522476,0.0844603478908539,19.0,-133.716705322266,0.150499358773232,0.0,3.51500010490417,0.0,0.988735496997833,5.16992521286011,-7.77017164230347,3.0,0.0,0.0,326.0,0.0555555559694767,0.0650455802679062,0.0,-0.319618612527847,10.0,0.0,76.124,88.0,0.0,1.0,12.9578189849854,0.0,3.0,8.64786720275879
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,5.70230436325073,,4.81990528106689,7.38752269744873,4.09772968292236,,2.92551803588867,0.0,0.604231178760529,8.25090026855469,0.0,2.08057975769043,11.273699760437,22.1194076538086,2.3988471031189,,176.086996078491,1.45856332778931,6.0,0.481853455305099,6.0,3.59882807731628,0.0,0.0,0.609168946743011,0.357958495616913,0.0,-0.396213889122009,1.65096366405487,0.0,1.0,0.0,-0.0620265901088715,5.85380077362061,0.153846153846154,0.0,0.0604486875236034,0.194819450378418,5.0,0.0,0.0,0.0,0.0,0.25,0.0,0.219182327389717,,,0.0,0.0,,205.059997558594,0.390831053256989,12.0,,0.254203170537949,6.0,,0.548799991607666,,0.0192850716412067,,0.0,0.0,,60.8918228149414,0.0,1.57000005245209,240.0,39.6050796508789,0.0228453148156404,1.0,3.00463151931763,18.0,,0.0,11.0769233703613,8.66079711914062,0.0,4.48148155212402,2.0,2.72108840942383,0.547506332397461,1.20511829853058,,0.0,0.0,0.5,4.0,0.398974478244781,0.0,12.7805261611938,0.0,0.0,16.8178520202637,62.0,11.0769230769231,15.5462341308594,4.48148148148148,0.0,21.5420475006104,0.0,2.72108843537415,0.0,2.49942326545715,0.0,21.4876613616943,520.869018554688,0.0,1.14471423625946,,3.04623436927795,18.0132789611816,6.0,0.0,1.5,3.673011302948,0.0,590.211669921875,0.0,13.0,0.324716061353683,0.0,13.0,780.119567871094,19.0,,712.9287109375,68.2799987792969,0.0,394.716217041016,442.694610595703,0.0,,0.0,0.0,0.115718580782413,9.0712423324585,0.0680413842201233,16.0169982910156,0.00488941185176373,-0.00726375402882695,3.0,0.146608799695969,-0.00685753207653761,-86.181510925293,-0.0708917006850243,256.730163574219,11.9989995956421,0.509990632534027,32.0950317382812,,0.239328980445862,1.25049960613251,2.8578,0.0,1.44224953651428,0.0,0.0,,3.0,154.267349243164,1.0,0.0,,6.75947093963623,100.338119506836,0.0,0.0,21.7287578582764,7.61213064193726,3.41554427146912,0.0,2.0,0.642356038093567,2.48500919342041,0.0,0.0,,240.448867797852,0.643627762794495,1.60023438930511,0.0,-156.392044067383,0.52132660150528,0.635187149047852,0.908044517040253,-24.4829006195068,0.545857548713684,0.301181435585022,0.23871710896492,13.0,1.65096366405487,0.0,0.0,0.0595029816031456,0.0,94.909065246582,91.64,0.175847336649895,0.202244848012924,13.0,-61.7304763793945,0.168770268559456,0.0,2.68199992179871,0.0,1.0,4.70043992996216,-9.66379737854004,2.0,0.0,0.0,123.0,0.0240562614053488,0.0455728359520435,0.0,-0.275286048650742,5.0,,48.823,62.0,,1.0,10.0080718994141,0.0,2.0,6.01974439620972
-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%2C1-3H3,7.7953634262085,0.0,11.5071039199829,14.9368190765381,5.0818305015564,0.0,3.43394470214844,0.0,4.39359664916992,9.4623556137085,0.0,2.80642437934875,70.8731002807617,88.9266891479492,2.13959622383118,0.0,218.146994590759,1.71861755847931,6.0,0.870686531066895,9.0,4.50109481811523,0.0,1.0,0.260613620281219,1.60412395000458,157.726821899414,-0.453277051448822,3.61939930915833,0.25,3.0,0.0,-0.0628852024674416,10.3251247406006,0.294117647058824,0.0,0.0567813441157341,0.224789306521416,4.0,0.0,1.08274495601654,0.0,0.0,0.0,1.0,0.436760097742081,0.0,0.0,0.0,0.0,0.0,1172.0400390625,0.739386379718781,7.0,3.0,1.28599143028259,6.0,0.0,0.114500001072884,0.0,0.0535632893443108,0.0,1.0,0.0,0.0,227.683639526367,0.0,2.45000004768372,560.0,396.002990722656,0.0863717272877693,5.0,16.4940624237061,22.0,0.0,1.0,15.0588235855103,8.30946350097656,0.0,6.25,8.0,5.01760005950928,0.839939534664154,2.36539793014526,0.0,0.0,0.353553384542465,0.444444447755814,3.0,0.235702261328697,2.0,42.2264251708984,3.0,0.0,19.6833953857422,82.0,15.0588235294118,18.3286457061768,6.25,3.0,26.3252010345459,4.0,5.0176,1.5,2.79600358009338,0.0,25.0442943572998,964.824157714844,3.0,2.62886881828308,0.0,3.27134704589844,21.0993919372559,6.0,0.0,2.07432460784912,4.18043899536133,0.0,1071.47607421875,0.0,17.0,0.143243089318275,3.0,17.0,1407.26867675781,38.0,0.0,1259.94689941406,72.7200012207031,0.0,397.192932128906,1005.865234375,0.0,0.0,0.0,0.0,0.298204928636551,23.6173477172852,0.0680413842201233,15.9987077713013,-0.107393138110638,-0.064794696867466,3.0,0.155437618494034,0.0168394390493631,265.680480957031,0.0889349058270454,965.154479980469,11.9962062835693,0.494044095277786,64.6195678710938,0.0,0.327788889408112,1.53403997421265,0.279800000000001,0.0,0.57235711812973,0.0,0.0,0.0,3.0,410.300109863281,0.800000011920929,2.0,0.0,10.5652551651001,713.6220703125,0.284233570098877,0.0,40.3886528015137,29.7233276367188,5.69009733200073,0.0,0.0,1.21754837036133,5.19296216964722,0.0,0.0,1.0,144.619644165039,1.20295643806458,2.48441076278687,0.0,-251.53239440918,0.603235721588135,1.21035265922546,1.46005833148956,-34.8962440490723,0.999377191066742,0.0131102502346039,0.522112369537354,17.0,2.94168281555176,0.0,1.0,0.244164258241653,0.844213604927063,80.2522964477539,77.3,0.0966725125908852,0.1252251714468,17.0,-139.580291748047,1.290118932724,0.0,0.46900001168251,3.0,0.715766429901123,5.08746290206909,-19.3646144866943,5.0,0.0,4.0,238.0,0.0240562614053488,0.0416575223207474,0.0,-0.415864884853363,8.0,0.0,67.6688,82.0,0.0,2.0,13.0520420074463,1.0,5.0,7.83151721954346
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,1.85162401199341,1.0,2.01980304718018,3.1481077671051,0.98559856414795,0.0,0.40824830532074,0.0,4.80307102203369,6.50379991531372,0.0,0.0,20.056999206543,6.37020587921143,0.641275227069855,0.0,87.4849977493286,0.0,0.0,0.0,3.0,4.68374300003052,0.0,0.0,0.36253747344017,0.117851130664349,46.9901275634766,-0.196223005652428,0.5,0.0,0.0,0.0,-0.089519277215004,2.0,0.2,0.0,0.0,0.684822261333466,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.340825229883194,0.0,0.0,0.0,0.0,0.0,80.0199966430664,0.637462496757507,0.0,0.0,0.34502586722374,0.0,0.0,0.563000023365021,0.0,0.0430130176246166,0.0,1.0,0.0,0.0,73.566780090332,0.0,1.57000005245209,17.0,39.8179359436035,0.154705494642258,2.0,4.96394538879395,2.0,0.0,0.0,3.20000004768372,32.1798858642578,0.0,1.0,1.0,0.639999985694885,0.647429823875427,0.20412415266037,0.0,0.0,0.0,0.333333343267441,1.0,0.0,2.0,2.59127330780029,1.0,0.0,13.4872226715088,22.0,3.2,7.61592149734497,1.0,1.0,5.28382921218872,0.0,0.326530612244898,0.0,0.20412415266037,0.0,6.88372325897217,152.66291809082,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,156.481292724609,0.0,5.0,0.203701794147491,0.0,5.0,94.0075912475586,10.0,0.0,48.2994079589844,12.5299997329712,0.288675129413605,292.723937988281,0.0,0.20412415266037,1.0,0.0,0.0,0.232009291648865,7.80203485488892,0.0,34.9693794250488,-0.0882729589939117,-0.055318146944046,0.0,0.0,0.0275864638388157,93.3959045410156,0.0,183.869857788086,11.9986352920532,0.337862491607666,45.0230865478516,0.0,0.231194525957108,1.29209446907043,0.624,1.0,0.0,0.0,0.0,0.0,0.0,216.554992675781,0.5,0.0,0.0,3.53370547294617,117.210136413574,0.138322576880455,1.0,11.595965385437,14.6121282577515,2.14265775680542,0.0,0.0,0.133630618453026,1.41825187206268,0.0,0.0,0.0,123.159088134766,0.0,0.752011358737946,0.0,-66.6597137451172,0.613406717777252,0.0,0.267261236906052,-30.4109573364258,0.0,0.316969007253647,0.0,5.0,0.0,0.16666667163372,0.0,0.0,0.0,41.8388748168945,12.53,0.119368709623814,0.18534879386425,5.0,-22.64524269104,0.487029552459717,0.117851130664349,0.611999988555908,0.0,0.861677408218384,3.32192802429199,-10.3310308456421,1.0,0.0,0.0,25.0,0.0,0.0,0.0,-0.370669096708298,2.0,0.0,20.46,22.0,0.0,0.0,3.69867062568665,0.0,1.0,2.4318516254425
-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%29,40.5711517333984,3.0,,,34.3945922851562,0.0,28.6150321960449,0.0,,12.0862922668457,1.0,20.5615653991699,289.450012207031,,,0.0,1168.74997329712,14.6721992492676,6.0,10.8804445266724,28.0,5.48221683502197,2.0,0.0,,4.58362340927124,,,4.63965225219727,0.0,16.0,0.0,,0.0,0.0833333333333333,0.0,1.07882487773895,,1.0,0.0,0.0,0.0,0.0,1.38262724876404,21.0,,0.0,0.0,0.0,0.0,0.0,27334.279296875,,11.0,4.0,,15.0,0.0,-5.45800018310547,0.0,,0.0,19.0,0.0,6.0,,12.0,5.19999980926514,45378.0,,,16.0,,178.0,9.0,0.0,77.353515625,,0.0,33.2376556396484,3.0,17.3600959777832,,8.23192310333252,0.0,0.311184942722321,0.0,0.5,27.0,3.13955426216125,8.0,,28.0,0.0,106.711364746094,480.0,77.353515625,107.129119873047,33.2376543209877,27.0,165.036468505859,5.0,17.3600968847432,9.61655712127686,20.6087322235107,0.0,208.834686279297,7102.40185546875,4.0,13.488748550415,0.0,33.425163269043,244.418197631836,6.0,1.59200274944305,0.0,47.9801139831543,0.0,8488.927734375,2.99563217163086,96.0,,0.0,90.0,12341.1025390625,182.0,0.0,14470.1533203125,,0.0,,15882.845703125,0.0,0.0,0.235702261328697,0.0,2.85620522499084,132.105041503906,0.420313686132431,16.010555267334,-1.46926975250244,-0.313572555780411,4.0,0.987238585948944,1.33364951610565,,-1.87802696228027,,11.9960718154907,,,4.0,,,2.05439999999999,0.0,6.71020030975342,4.41647577285767,8.0,0.0,2.0,,1.0,4.0,0.0,54.5185317993164,,,5.0,196.496963500977,,31.0723571777344,0.0,0.0,8.82629776000977,26.2502517700195,0.794748783111572,13.0,1.0,,11.7920074462891,18.2296810150146,0.469940841197968,,,13.9089660644531,13.0202074050903,,7.98028755187988,29.7897644042969,5.26745414733887,96.0,0.0,0.0,0.0,3.26006364822388,0.0,,373.94,0.281885534524918,,96.0,,,0.0,1.51999998092651,0.0,,7.4918532371521,,8.0,0.182574182748795,6.0,4148.0,0.252492874860764,0.409390330314636,0.0,-0.371609270572662,27.0,0.0,313.7822,480.0,0.0,0.0,66.9766311645508,8.0,8.0,42.1016311645508
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,2.8205931186676,0.0,2.60864472389221,5.02952909469604,1.99156379699707,0.0,1.23148417472839,0.0,0.0,7.48750448226929,0.0,0.0,23.8108997344971,16.1620388031006,1.5713324546814,0.0,106.059997558594,0.0,0.0,0.0,4.0,3.46347570419312,0.0,0.0,0.348727017641068,0.172132596373558,0.0,-0.156112030148506,0.5,0.0,2.0,0.0,-0.0397222749888897,2.0,0.428571428571429,0.0,0.0215165745466948,0.295080929994583,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.572025835514069,0.0,0.0,0.0,0.0,0.0,268.029998779297,0.651273012161255,2.0,0.0,0.291550546884537,0.0,1.0,-0.682500004768372,0.0,0.017613872885704,0.0,1.0,0.0,0.0,69.0770874023438,0.0,1.67999994754791,67.0,30.9232273101807,0.168912813067436,2.0,1.86821043491364,8.0,2.0,0.0,8.0,13.7146253585815,0.0,3.9375,8.0,2.8125,0.605591475963593,0.5,0.0,0.0,0.0,0.5,2.0,0.16666667163372,2.0,7.65015554428101,0.0,0.0,9.90892601013184,30.0,8.0,8.27311706542969,3.9375,0.0,9.77102375030518,0.0,2.8125,0.25,1.13807117938995,0.0,9.660737991333,253.120635986328,0.0,2.30940103530884,0.0,1.30473780632019,6.32836771011353,0.0,0.0,1.0,0.333333343267441,0.0,247.869186401367,0.0,7.0,0.312421411275864,0.0,8.0,259.322479248047,19.0,0.0,219.282913208008,34.1399993896484,0.0,325.67578125,100.646934509277,0.0,0.0,0.0,0.0,0.0652778372168541,13.2812767028809,0.0,16.0168704986572,0.00702095637097955,-0.0229397993534803,0.0,0.0,-0.0154998060315847,98.5318984985352,-0.00122026947792619,145.792861938477,11.9989995956421,0.419396609067917,18.6729946136475,0.0,0.138999342918396,1.51148092746735,1.9749,0.0,0.5,0.0,2.0,0.0,0.0,212.10383605957,1.0,0.0,0.0,5.25527381896973,94.9509582519531,0.0,0.0,18.8387222290039,5.73641204833984,2.85405731201172,0.0,1.0,0.424466192722321,1.75567424297333,0.0,0.0,0.0,113.57194519043,0.400776028633118,1.24064099788666,0.0,-50.841911315918,0.520058512687683,0.0430331490933895,0.586817502975464,-12.9365835189819,0.0,0.465806245803833,0.0,7.0,0.0,0.0,0.0,0.0,0.0,36.9876327514648,45.82,0.170788168907166,0.245166033506393,7.0,-16.5579795837402,0.849551916122437,0.0,1.442999958992,5.0,1.0,4.0,-4.21313190460205,3.0,0.0,0.0,43.0,0.0,0.0,0.0,-0.277734935283661,3.0,0.0,33.532,30.0,0.0,0.0,6.56891393661499,0.0,3.0,3.71874403953552
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,2.53607535362244,1.0,2.87437987327576,4.70428705215454,1.13502776622772,0.0,0.61237245798111,0.0,3.86287760734558,6.83800363540649,0.0,0.40824830532074,25.7915000915527,12.5525560379028,1.32611453533173,0.0,94.0489978790283,0.0,0.0,0.0,5.0,2.50732326507568,0.0,0.0,0.318513929843903,0.40824830532074,18.8814868927002,-0.151305109262466,0.0,0.0,2.0,0.0,-0.0412551201879978,1.0,0.5,0.0,0.0,0.455862015485764,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.340765416622162,0.0,0.0,0.0,0.0,0.0,183.029998779297,0.681486070156097,3.0,0.0,0.323729395866394,0.0,0.0,-1.46490001678467,0.0,0.0258414056152105,0.0,1.0,0.0,0.0,65.1298522949219,0.0,1.57000005245209,52.0,30.9389305114746,0.107092209160328,3.0,2.46967196464539,4.0,1.0,0.0,7.0,8.60735321044922,0.0,4.16666650772095,7.0,6.0,0.807543456554413,0.40824830532074,0.0,0.0,0.0,0.400000005960464,3.0,0.0,1.0,5.92793464660645,1.0,0.0,8.90892601013184,24.0,7.0,7.43902397155762,4.16666666666667,0.0,7.27274608612061,0.0,6.0,0.5,0.288675129413605,0.0,5.16246128082275,183.268737792969,0.0,1.0,0.0,0.20412415266037,3.66446256637573,0.0,0.0,2.0,0.20412415266037,0.0,170.179931640625,0.0,6.0,0.28189492225647,0.0,7.0,160.31867980957,16.0,0.0,91.6969985961914,38.6599998474121,0.0,290.263031005859,56.0203437805176,0.0,0.0,0.0,0.0,0.0988028720021248,11.3928632736206,0.0,16.0168704986572,-0.0633709132671356,0.0365481041371822,0.0,0.0,-0.0186936315149069,112.21085357666,-0.00326011050492525,146.85432434082,11.9989995956421,0.447820574045181,20.7425231933594,1.0,0.208259657025337,1.16171479225159,1.3404,0.0,0.0,0.5,2.0,0.0,0.0,210.677688598633,0.666666686534882,0.0,0.0,4.54816722869873,100.079177856445,0.061076570302248,0.0,15.7451372146606,7.98872900009155,2.21677231788635,0.0,0.0,0.16666667163372,1.76414859294891,0.0,0.0,0.0,98.4668426513672,0.0745356008410454,0.460573554039001,0.0,-46.775146484375,0.373128801584244,0.0304290316998959,0.179500222206116,-12.753794670105,0.0608580633997917,2.14593195915222,0.0,6.0,0.0,0.0,0.0,0.0,0.0,30.4404850006104,38.66,0.229499146342278,0.215010657906532,6.0,-14.4602813720703,0.503792464733124,0.0,1.92999994754791,3.0,0.938923418521881,3.80735492706299,-3.94276571273804,3.0,0.0,0.0,47.0,0.0,0.0,0.0,-0.244230672717094,4.0,0.0,26.585,24.0,0.0,0.0,5.69867038726807,1.0,3.0,3.27005553245544
-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%2C1-2H3,8.06062984466553,0.0,19.8962821960449,22.8580856323242,6.72542476654053,0.0,4.99284839630127,0.0,0.835965931415558,9.4963960647583,0.0,3.82047343254089,78.1986999511719,110.202110290527,2.39372944831848,0.0,252.191994667053,2.31810832023621,6.0,1.55042791366577,13.0,4.17220067977905,0.0,0.0,0.29264622926712,0.453261315822601,4.74184131622314,-0.356488287448883,10.7678203582764,0.0,2.0,0.0,-0.0283535048365593,10.000599861145,0.238095238095238,0.0,0.0372678004205227,0.22601293027401,9.0,0.0,0.0,0.0,0.0,0.100000001490116,0.0,0.439451217651367,0.0,0.0,0.0,0.0,0.0,1220.05004882812,0.70735377073288,15.0,0.0,0.861666083335876,12.0,0.0,0.0366000011563301,0.0,0.0339535363018513,0.0,0.0,0.0,1.0,261.947692871094,1.0,2.55999994277954,970.0,319.092712402344,0.0248522479087114,5.0,12.573694229126,27.0,1.0,0.0,16.3718814849854,1.07171750068665,0.0,8.44444465637207,5.0,5.05785131454468,0.788548409938812,1.03025674819946,0.0,0.0,0.0,0.461538463830948,4.0,0.0833333358168602,3.0,60.2887115478516,4.0,0.0,22.2144203186035,96.0,16.3718820861678,23.0767517089844,8.44444444444444,3.0,29.6584072113037,0.0,5.05785123966942,0.25,2.31471371650696,0.0,29.4922218322754,1176.29858398438,0.0,3.84444212913513,0.0,3.08560180664062,22.6891918182373,6.0,1.0,1.10064244270325,3.46993780136108,0.0,1308.44689941406,0.80820620059967,21.0,0.10472134500742,0.0,20.0,1665.51416015625,39.0,0.0,1599.36486816406,51.0200004577637,0.0,603.797912597656,1221.36694335938,0.0,0.0,0.0,0.0,0.241781741380692,25.6889324188232,0.16666667163372,15.9949207305908,-0.0492496341466904,-0.0547646768391132,2.0,0.249296993017197,-0.0683171004056931,252.366012573242,-0.0550956577062607,741.295349121094,11.8999996185303,0.592878818511963,37.9163093566895,2.0,0.402819812297821,1.63344085216522,3.5816,0.0,0.0,0.0,0.0,0.0,4.0,430.452880859375,0.857142865657806,0.0,0.0,12.1197681427002,524.358032226562,0.00779216410592198,1.0,44.271068572998,20.6620769500732,7.25471210479736,0.0,0.0,0.928735315799713,4.86818742752075,0.0,1.0,0.0,178.086868286133,1.12750947475433,3.4487361907959,0.0,-216.937301635742,0.601110756397247,0.975715219974518,2.21510124206543,-17.2542343139648,1.29802227020264,0.00133956002537161,0.558498919010162,21.0,0.793700516223907,0.0,0.0,0.313258796930313,0.0,108.372932434082,53.42,0.138562694191933,0.0705091059207916,21.0,-132.01496887207,0.568074822425842,0.0,3.03699994087219,2.0,0.992207825183868,5.32192802429199,-10.4998874664307,5.0,0.0,0.0,416.0,0.0758903026580811,0.0660036280751228,3.0,-0.275400876998901,12.0,0.0,81.715,96.0,0.0,0.0,14.3720331192017,0.0,5.0,9.723876953125
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,4.72284078598022,1.0,4.53553819656372,6.76997232437134,3.80187177658081,0.0,3.1080687046051,0.0,11.7894926071167,8.57438373565674,0.0,2.60960268974304,44.7696990966797,19.4072151184082,2.0094199180603,0.0,140.096996307373,1.43704426288605,6.0,0.811929047107697,6.0,4.12385606765747,0.0,0.0,0.34992054104805,0.219913199543953,105.138633728027,-0.27420175075531,6.63197565078735,0.0,0.0,0.0,-0.0601150915026665,8.44211196899414,0.0,0.0,0.0240562614053488,0.354353904724121,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.129105433821678,0.0,0.0,0.0,0.0,0.0,290.019989013672,0.650079429149628,9.0,0.0,0.509409725666046,11.0,0.0,0.767099976539612,0.0,0.0534730888903141,0.0,0.0,0.0,0.0,85.0329666137695,1.0,2.23000001907349,144.0,66.6328048706055,0.0332370921969414,0.0,6.99449157714844,14.0,1.0,0.0,7.63888883590698,7.23567485809326,0.0,3.1640625,0.0,1.60000002384186,0.860635697841644,0.622008442878723,0.0,0.0,0.0,0.5,1.0,0.0833333358168602,2.0,10.5865087509155,2.0,0.0,12.5489377975464,56.0,7.63888888888889,12.9962759017944,3.1640625,1.0,18.1028366088867,0.0,1.6,0.0,1.29197371006012,0.0,15.6604595184326,552.516235351562,0.0,0.0,0.0,1.95425176620483,8.99627590179443,6.0,0.0,0.0,2.71106457710266,0.0,629.067138671875,0.0,12.0,0.296813607215881,0.0,11.0,830.081115722656,19.0,0.0,700.335083007812,26.2999992370605,0.0,256.529663085938,352.019012451172,0.0,0.0,0.0,0.0,0.244870468974113,11.6196556091309,0.151374712586403,15.9977855682373,-0.141916289925575,0.0529459789395332,2.0,0.282117545604706,-0.0294161457568407,108.557960510254,-0.00431009288877249,283.407409667969,11.9967565536499,0.522722363471985,41.081241607666,0.0,0.252461969852448,1.22188186645508,1.793,0.0,0.0,0.5,0.0,0.0,4.0,235.113128662109,1.0,0.0,0.0,6.04011106491089,184.237335205078,0.29070457816124,1.0,22.7783432006836,19.3395214080811,3.64682960510254,0.0,0.0,0.441986858844757,2.58179330825806,0.0,1.0,0.0,126.555168151855,0.569400668144226,1.79486393928528,0.0,-99.1700744628906,0.570054054260254,0.627074122428894,1.22033607959747,-21.7417221069336,0.839010834693909,0.588442385196686,0.366250514984131,12.0,1.65096366405487,0.0,0.0,0.177149802446365,0.0,45.7709922790527,30.21,0.266850382089615,0.340491086244583,12.0,-35.8666725158691,0.225014179944992,0.0,0.76800000667572,0.0,0.709295392036438,4.45943164825439,-7.86329174041748,0.0,0.0,0.0,108.0,0.0532932952046394,0.0708615332841873,0.0,-0.303208827972412,5.0,0.0,42.484,56.0,0.0,1.0,7.68179845809937,0.0,0.0,5.36017322540283
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,5.154700756073,,3.22787666320801,5.86912631988525,4.97606754302979,,2.87293410301208,0.0,6.47083139419556,11.1922044754028,0.0,1.65868926048279,56.1422996520996,14.3947553634644,2.64124965667725,,265.329993247986,0.829344630241394,6.0,0.222222223877907,5.0,6.18343162536621,0.0,0.0,0.823987007141113,0.764585077762604,57.0122413635254,-0.809848010540009,0.0,0.0,0.0,0.0,-0.12006713449955,0.0,0.0,,0.384815126657486,0.362385421991348,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.23921149969101,,,0.0,0.0,,37.060001373291,0.176012992858887,7.0,,0.172992751002312,6.0,,2.68379998207092,,0.0293107107281685,,0.0,0.0,,25.611234664917,0.0,1.46000003814697,174.0,25.1717643737793,8.14897749279453e-09,0.0,4.26493215560913,21.0,,1.0,10.0833330154419,10.0623168945312,0.0,3.3950617313385,0.0,1.5625,0.395747035741806,1.15470051765442,,0.0,0.0,0.200000002980232,1.0,0.666666686534882,0.0,8.5256290435791,1.0,0.0,51.3382377624512,60.0,10.0833333333333,22.0907783508301,3.39506172839506,0.0,38.1815567016602,1.0,1.5625,0.0,3.64273452758789,0.0,77.8965454101562,991.575927734375,1.0,0.0,,4.97606754302979,58.8057632446289,6.0,0.0,0.0,7.01965713500977,0.0,1146.26867675781,0.0,12.0,0.450024336576462,0.0,12.0,1599.27185058594,13.0,,1551.85754394531,20.2299995422363,0.0,324.4423828125,752.326538085938,0.0,,0.0,0.0,0.226349651813507,3.19320702552795,0.0370370373129845,34.9729766845703,-0.00179769203532487,-0.111216224730015,6.0,0.222222223877907,-0.0553342513740063,-247.17268371582,-4.31625630881172e-06,374.909149169922,11.9985628128052,0.430033683776855,56.9808692932129,,0.162481740117073,1.15893375873566,4.6592,5.0,0.0,0.0,0.0,,0.0,67.1409759521484,0.25,0.0,,9.11668109893799,65.988883972168,0.149460092186928,0.0,22.9287929534912,11.1807069778442,4.55834054946899,0.0,0.0,2.30384564399719,3.80834031105042,0.0,0.0,,314.313659667969,2.87501883506775,3.44343066215515,0.0,-308.920257568359,0.489688515663147,3.63859963417053,1.72171533107758,-45.800163269043,0.860857665538788,7.20278263092041,0.383553832769394,12.0,9.1254653930664,0.0,0.0,0.0962037816643715,0.0,119.89640045166,20.23,0.171827271580696,0.221260190010071,12.0,-117.839065551758,4.78273811665986e-08,0.0,3.61999988555908,0.0,0.850539922714233,4.58496236801147,-17.4706840515137,0.0,0.0,1.0,102.0,0.015625,0.0955731347203255,0.0,-0.356198877096176,4.0,,53.1568,60.0,,0.0,9.46410179138184,0.0,0.0,5.46410179138184
-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,9.12849235534668,0.0,9.8522081375122,13.6580944061279,8.62400817871094,0.0,8.1390266418457,0.0,1.52656733989716,11.6682014465332,0.0,7.58610868453979,93.4252014160156,51.1544876098633,3.80588531494141,0.0,240.219993591309,5.71068239212036,20.0,4.73219299316406,9.0,7.21006488800049,1.0,0.0,0.480871766805649,0.602670907974243,0.0,-0.359364986419678,17.6548461914062,0.0,0.0,0.0,-0.0216154493391514,31.8787746429443,0.0,0.0,0.141056790947914,0.0818469971418381,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.43348902463913,0.0,0.0,0.0,8.0,0.0,916.0,0.519128203392029,20.0,0.0,0.38795480132103,24.0,0.0,3.11319994926453,0.0,0.0322993583977222,0.0,0.0,0.0,0.0,155.661880493164,0.0,3.66000008583069,680.0,116.329208374023,2.47956446486342e-08,0.0,9.68504333496094,40.0,0.0,0.0,12.534722328186,1.12740218639374,0.0,4.75,0.0,1.82082641124725,0.859646201133728,1.16105437278748,0.0,0.0,0.0,0.444444447755814,0.0,0.372661560773849,0.0,37.4963798522949,0.0,0.0,20.0,120.0,12.5347222222222,24.0,4.75,0.0,36.0,0.0,1.82082644628099,0.0,3.45332527160645,0.0,40.0,1749.96716308594,0.0,0.0,0.0,6.6857852935791,35.0,24.0,0.0,0.0,11.0974588394165,0.0,2190.57788085938,0.0,24.0,0.278654187917709,0.0,20.0,3363.40087890625,32.0,0.0,3642.68139648438,0.0,0.0,547.587890625,2989.47094726562,0.0,0.0,0.0,0.0,0.0,13.118483543396,0.307846754789352,12.1502704620361,0.0,0.0,0.0,0.675262272357941,0.0,20.9487609863281,0.0,409.223266601562,11.8500003814697,0.511210978031158,29.5230960845947,0.0,0.291009336709976,1.45891082286835,5.7372,0.0,0.0,0.0,0.0,0.0,12.0,284.268310546875,0.800000011920929,0.0,0.0,10.9282035827637,212.439346313477,0.0,0.0,43.2015151977539,17.6867370605469,6.97008466720581,0.0,0.0,1.51496601104736,5.45373868942261,0.0,0.0,0.0,263.319549560547,2.47072172164917,4.37090396881104,0.0,-196.783920288086,0.514210760593414,3.4527952671051,3.48949384689331,-11.8363580703735,2.74007701873779,9.69201469421387,1.73870468139648,24.0,13.0823335647583,0.0,0.0,1.209477186203,0.0,144.19059753418,0.0,0.148047715425491,0.0842571407556534,24.0,-107.756484985352,3.38661266141571e-07,0.0,5.95599985122681,0.0,1.0,5.32192802429199,-6.48144578933716,0.0,0.0,0.0,318.0,0.111542902886868,0.208587795495987,0.0,-0.152164399623871,8.0,0.0,87.652,120.0,0.0,8.0,13.1040830612183,0.0,0.0,9.91581630706787
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,4.60324668884277,0.0,3.77268624305725,7.06296443939209,3.48151588439941,,3.08074188232422,0.0,0.0,12.0112361907959,0.0,1.3610360622406,49.611499786377,31.6776943206787,2.03236889839172,2.0,180.213000297546,0.993793487548828,0.0,0.157134845852852,6.0,4.00485706329346,0.0,0.0,0.329079359769821,1.56514763832092,0.0,-0.210824877023697,0.0,0.0,3.0,0.0,-0.0381635911762714,0.0,0.0909090909090909,0.0,0.163299322128296,0.214725717902184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.380264759063721,,0.0,0.0,0.0,0.0,419.049987792969,0.670920670032501,3.0,0.0,0.429825693368912,0.0,0.0,2.48729991912842,0.0,0.0215375293046236,0.0,3.0,0.0,1.0,88.9565353393555,0.0,1.57000005245209,146.0,56.9900550842285,0.178099319338799,6.0,2.8556342124939,15.0,1.0,0.0,9.09090900421143,0.0,0.0,3.59999990463257,1.0,1.9753086566925,0.54679000377655,0.896162390708923,0.0,0.0,0.0,0.5,5.0,0.19245009124279,0.0,14.9697227478027,5.0,0.0,24.7499504089355,52.0,9.09090909090909,18.9249649047852,3.6,1.0,33.2520294189453,0.0,1.97530864197531,0.75,1.81169605255127,0.0,23.7292385101318,931.032897949219,0.0,0.0,0.0,3.20645904541016,20.4489231109619,0.0,0.0,4.32674884796143,3.24168944358826,0.0,1045.99731445312,1.0,11.0,0.287750124931335,0.0,11.0,1350.36865234375,23.0,,1178.23229980469,83.2699966430664,0.0,364.127380371094,626.098388671875,0.0,,0.0,0.0,0.105320245027542,19.2964839935303,0.0555555559694767,31.9733581542969,-0.0814521536231041,0.0874128341674805,0.0,0.205950379371643,-0.0600733235478401,124.473777770996,0.0164319053292274,233.278411865234,11.9985847473145,0.525136947631836,21.7388134002686,1.0,0.150612905621529,1.40511679649353,2.4257,0.0,0.0,0.0,0.0,0.0,0.0,244.300582885742,1.0,0.0,0.0,8.48421573638916,156.511306762695,0.0,1.0,27.3635158538818,7.84240436553955,5.45944976806641,0.0,0.0,2.33698868751526,6.12146329879761,0.0,0.0,0.0,119.826805114746,4.39554738998413,4.26949596405029,0.0,-76.7671127319336,0.499715000391006,4.83120584487915,4.23922872543335,-13.8964080810547,2.20354986190796,6.18666124343872,1.53787672519684,11.0,1.5,0.0,0.0,0.162610501050949,0.0,43.6322212219238,83.27,0.0962210297584534,0.124115839600563,11.0,-27.9530086517334,1.25790917873383,0.0,1.8289999961853,0.0,1.0,4.45943164825439,-5.06006288528442,1.0,0.0,0.0,91.0,0.129099443554878,0.445033371448517,0.0,-0.171533659100533,5.0,,48.9822,52.0,0.0,0.0,8.43072128295898,0.0,1.0,5.14706563949585
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,4.26396894454956,0.0,4.67671537399292,7.33376693725586,3.00332260131836,0.0,1.95252978801727,0.0,2.17325949668884,9.49406814575195,0.0,1.44913530349731,46.0152015686035,29.760763168335,1.38572752475739,0.0,120.109996795654,0.919957399368286,0.0,0.19245009124279,6.0,6.18956470489502,0.0,0.0,0.161540284752846,0.55258584022522,0.0,-0.0877121835947037,3.30192732810974,0.0,2.0,0.0,-0.010155183263123,7.06555128097534,0.1,0.0,0.102062076330185,0.183134391903877,1.0,0.0,0.0,0.0,0.0,0.0,3.0,0.388966888189316,0.0,0.0,0.0,0.0,0.0,586.0,0.838459730148315,2.0,0.0,0.45526185631752,0.0,0.0,2.14240002632141,0.0,0.0277295187115669,0.0,1.0,0.0,0.0,132.765838623047,1.0,2.55999994277954,120.0,72.0884017944336,0.173352167010307,2.0,4.39082860946655,11.0,0.0,0.0,8.10000038146973,2.7299222946167,0.0,3.40828394889832,2.0,2.28571438789368,0.641677379608154,0.788675129413605,0.0,0.0,0.0,0.5,0.0,0.16666667163372,3.0,14.1879835128784,0.0,0.0,10.0,46.0,8.1,10.0,3.40828402366864,0.0,13.0,0.0,2.28571428571429,0.721124768257141,1.44868838787079,0.0,11.0,613.598327636719,0.0,3.88832259178162,0.0,1.40419375896454,6.0,0.0,0.0,3.86777687072754,1.49826681613922,1.0,660.84912109375,0.0,10.0,0.188951656222343,0.0,10.0,821.058654785156,26.0,0.0,659.888305664062,0.0,0.0,397.92578125,328.919525146484,0.0,0.0,0.0,0.0,0.00875798985362053,17.4913120269775,0.0833333358168602,12.1101551055908,-0.00237844698131084,-0.00438785087317228,0.0,0.131445854902267,0.001416519517079,269.363677978516,0.00249123969115317,216.063369750977,11.8900003433228,0.462338775396347,15.0752992630005,0.0,0.228272125124931,1.30798077583313,3.3089,0.0,0.0,0.0,1.0,0.0,0.0,333.644744873047,1.0,0.0,0.0,6.98312759399414,181.160430908203,0.0,0.0,28.2686882019043,11.0342903137207,4.009202003479,0.0,0.0,1.00914525985718,3.36813020706177,0.0,2.0,0.0,64.2810440063477,0.922237157821655,2.33489084243774,0.0,-34.9029388427734,0.456675142049789,0.911621332168579,1.41284239292145,-4.04100894927979,0.977168560028076,4.58987760543823,0.542827665805817,10.0,1.31037068367004,0.0,0.0,0.100592233240604,0.0,25.5790843963623,0.0,0.0513339079916477,0.105294242501259,10.0,-13.8887786865234,1.27132439613342,0.0,3.72900009155273,0.0,1.0,4.32192802429199,-1.60802173614502,1.0,0.0,0.0,88.0,0.0589255653321743,0.0883883461356163,1.0,-0.171237230300903,5.0,0.0,45.912,46.0,0.0,2.0,7.56047773361206,1.0,1.0,4.69837713241577
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,5.13052225112915,0.0,21.4351749420166,23.3504981994629,3.49740028381348,0.0,2.00758361816406,0.0,1.12189602851868,7.58069324493408,0.0,1.29457592964172,51.1691017150879,84.859977722168,1.03124237060547,0.0,188.144995689392,0.827015101909637,0.0,0.522287964820862,13.0,3.14548277854919,2.0,0.0,0.0995438173413277,0.141421362757683,0.0,-0.0823148936033249,15.159595489502,0.0,2.0,0.0,-0.0120089016854763,0.0,0.785714285714286,0.0,0.0,0.200716927647591,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.404615521430969,0.0,0.0,0.0,0.0,0.0,1390.03002929688,0.900456190109253,3.0,0.0,0.744606256484985,0.0,0.0,-2.54060006141663,0.0,0.0260920207947493,0.0,0.0,0.0,1.0,268.815032958984,0.0,2.45000004768372,538.0,222.288833618164,0.0378613322973251,2.0,7.78930425643921,13.0,1.0,0.0,15.0,0.780331432819366,0.0,12.0714282989502,15.0,11.928994178772,0.897811472415924,0.288675129413605,0.0,0.0,0.0,0.461538463830948,3.0,0.0,10.0,41.9669952392578,3.0,0.0,16.4944458007812,56.0,15.0,15.2458248138428,12.0714285714286,1.0,15.0520219802856,0.0,11.9289940828402,0.0833333358168602,0.492799282073975,0.0,13.9965543746948,673.723327636719,0.0,3.91727495193481,0.0,0.348461717367172,11.6644620895386,0.0,0.0,0.0,0.246399641036987,0.0,658.997741699219,1.0,14.0,0.0441636145114899,0.0,15.0,647.329223632812,41.0,0.0,587.957580566406,32.6699981689453,0.0,546.380859375,516.498352050781,0.0,0.0,0.0,0.0,0.0618683211505413,30.0413818359375,0.0,16.0168190002441,-0.0366798937320709,0.0339780114591122,0.0,0.0,-0.0256960652768612,437.603179931641,-0.00233474373817444,451.813903808594,11.9989995956421,0.393722355365753,20.8176155090332,1.0,0.43848130106926,1.3824235200882,4.1304,0.0,0.0,0.0,9.0,0.0,0.0,491.992034912109,0.857142865657806,0.0,0.0,10.373743057251,406.838623046875,0.0,0.0,41.4586181640625,14.2561807632446,6.35312223434448,0.0,0.0,0.157735019922256,4.29133272171021,0.0,0.0,0.0,54.3888397216797,0.111535504460335,2.72465872764587,0.0,-44.9752807617188,0.584085583686829,0.0788675099611282,1.69211292266846,-6.56143426895142,1.07150459289551,6.45464849472046,0.669279813766479,14.0,0.0,0.0,0.0,0.410752266645432,0.0,29.7170219421387,32.67,0.173600748181343,0.0543557703495026,14.0,-24.5736331939697,0.88408100605011,0.0,5.05800008773804,11.0,1.0,4.90689039230347,-3.58504223823547,11.0,0.0,0.0,277.0,0.0,0.0,0.0,-0.27530500292778,12.0,0.0,65.652,56.0,0.0,0.0,11.3555250167847,0.0,11.0,7.30806064605713
-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%29,14.2640657424927,0.0,13.5649604797363,21.4691276550293,10.2818078994751,0.0,8.28354358673096,0.0,0.0969738811254501,12.1747999191284,0.0,6.58676433563232,113.425003051758,219.617645263672,7.01410436630249,0.0,420.338994026184,5.09797668457031,12.0,3.55273675918579,12.0,6.09752416610718,0.0,0.0,0.498519420623779,1.50568604469299,182.144088745117,-1.23495543003082,4.83511972427368,0.0646305605769157,2.0,0.0,-0.0836723670363426,18.0072765350342,0.129032258064516,0.0,0.262235879898071,0.11506275087595,12.0,4.0,0.0,0.0201003775000572,0.0,0.0,0.0,0.356749832630157,2.0,0.0,0.0,0.0,0.0,1397.10998535156,0.501480579376221,27.0,2.0,1.24229085445404,12.0,0.0,0.563000023365021,0.0,0.0516949519515038,0.0,0.0,0.0,0.0,281.671325683594,0.0,2.23000001907349,2164.0,697.769226074219,0.0414577387273312,2.0,29.0359897613525,50.0,5.0,0.0,23.6586894989014,3.62420320510864,0.0,8.859375,3.0,5.43751811981201,0.766165435314178,4.316565990448,0.0,0.0,0.577350258827209,0.5,7.0,1.17462301254272,0.0,113.462684631348,9.0,0.262188702821732,47.3967666625977,158.0,23.6586888657648,50.7024192810059,8.859375,9.0,62.9798011779785,1.0,5.43751795461074,0.25,6.76257133483887,2.0,66.1001434326172,2413.10473632812,3.0,2.67619299888611,0.0,9.71960639953613,63.9806175231934,12.0,1.0,3.74841165542603,13.3368320465088,0.0,2863.34814453125,0.0,31.0,0.326706558465958,0.0,29.0,4242.75634765625,45.0,0.0,4421.0595703125,166.960006713867,0.0,567.308654785156,3953.25854492188,0.0,0.0,0.0,0.0,0.606836438179016,32.0613136291504,0.181443691253662,31.9730739593506,-0.224177345633507,-0.0077856439165771,6.0,0.469878643751144,-0.146365493535995,2.2192325592041,0.0883002504706383,1856.5791015625,11.8500003814697,0.393119364976883,101.45140838623,1.0,0.223876774311066,1.26786363124847,3.6541,0.0,4.17361879348755,0.0,0.0,0.0,6.0,375.835998535156,1.0,0.0,0.0,16.1585540771484,931.038330078125,0.24303612112999,0.0,55.9626884460449,38.7429237365723,9.76341724395752,0.0,0.0,2.41072583198547,8.00751972198486,0.0,3.0,1.0,373.616760253906,2.79015517234802,5.21145153045654,0.0,-925.540771484375,0.517994403839111,3.30403399467468,3.4562087059021,-62.7084884643555,2.37260508537292,0.316969007253647,1.50258469581604,31.0,10.6923065185547,0.0,0.0,0.851229310035706,0.0,280.008117675781,172.62,0.299098193645477,0.120577126741409,31.0,-693.649047851562,0.890061438083649,0.0,-0.305999994277954,0.0,0.756963908672333,5.85798120498657,-46.9970474243164,4.0,0.0,3.0,585.0,0.0661547183990479,0.158829405903816,1.0,-0.285488307476044,11.0,0.0,103.2505,158.0,0.0,4.0,21.5601139068604,0.0,4.0,13.3750476837158
-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%2C1-4H3,12.5191698074341,3.0,10.9940843582153,16.1647758483887,10.6857433319092,0.0,7.0704460144043,0.0,0.0,10.1155023574829,0.0,5.40114450454712,93.2130966186523,141.943099975586,3.55328369140625,0.0,354.20899105072,4.1686577796936,0.0,2.86160159111023,10.0,5.12828254699707,0.0,2.0,0.271192967891693,1.63951623439789,146.731338500977,-0.724200248718262,4.48785066604614,0.106216385960579,4.0,0.0,-0.0694898292422295,12.1310176849365,0.0,0.0,0.414033830165863,0.141917109489441,2.0,0.0,2.73541784286499,0.0633462816476822,0.0,0.0,4.0,0.449717581272125,0.0,0.0,0.0,0.0,0.0,2434.080078125,0.728807032108307,4.0,1.0,1.94622385501862,0.0,0.0,-1.01660001277924,0.0,0.0333026312291622,0.0,3.0,0.0,1.0,248.616714477539,2.0,2.67000007629395,1588.0,663.912048339844,0.100057549774647,6.0,11.3604698181152,52.0,3.0,0.0,21.7027339935303,2.25119256973267,0.0,8.02469158172607,0.0,4.30221223831177,0.795646727085114,3.06601619720459,0.0,0.669432938098907,0.25,0.400000005960464,7.0,1.42416501045227,5.0,62.5941276550293,7.0,0.294627815485001,32.7812728881836,148.0,21.7027348394768,32.8194770812988,8.02469135802469,8.0,48.8626899719238,2.0,4.02472453641494,0.928317785263062,7.56715869903564,0.0,62.8465538024902,1818.70434570312,2.0,4.66380786895752,0.0,9.09138202667236,60.2984199523926,0.0,0.0,6.38911533355713,11.4861421585083,0.0,2156.92553710938,0.0,29.0,0.219816461205482,2.43803572654724,27.0,2943.72680664062,54.0,0.0,3462.85815429688,105.669998168945,0.20412415266037,437.33056640625,3465.81958007812,0.466312855482101,0.0,0.262188702821732,0.333333343267441,1.05591678619385,40.1185874938965,0.457630306482315,16.006893157959,-0.484693378210068,-0.128749445080757,0.0,0.705784499645233,0.249525681138039,267.274932861328,-0.158426403999329,1559.69299316406,11.9884271621704,0.489637047052383,60.0371589660645,0.0,0.260094493627548,1.49605989456177,0.372800000000001,0.0,1.09913980960846,2.92363142967224,1.0,0.0,0.0,425.668426513672,0.666666686534882,1.0,0.0,16.1888523101807,1136.71520996094,0.251225650310516,3.0,58.1574096679688,19.450798034668,9.27935314178467,0.0,0.0,3.17508316040039,8.01687812805176,0.0,4.0,0.0,158.393493652344,3.21128344535828,5.83583927154541,0.0,-422.977783203125,0.556705296039581,3.64859914779663,3.40282011032104,-40.5863609313965,2.35314273834229,1.03347551822662,1.4930340051651,29.0,6.5189266204834,0.117851130664349,1.0,0.878778457641602,5.24915361404419,92.511604309082,106.87,0.297695606946945,0.111287288367748,29.0,-247.045211791992,1.61740791797638,0.260110020637512,0.0799999982118607,0.0,0.748774349689484,5.75488758087158,-23.704948425293,0.0,0.142258897423744,1.0,454.0,0.182282716035843,0.24728998541832,1.0,-0.379133671522141,9.0,0.0,92.4687,148.0,0.0,1.0,19.9827632904053,3.0,0.0,12.5750589370728
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,3.20102000236511,0.0,5.11983489990234,7.20175361633301,2.12665247917175,0.0,1.37965285778046,0.0,0.668387711048126,7.84538078308105,0.0,0.537457466125488,30.1527004241943,23.4612293243408,1.45141518115997,0.0,118.070997238159,0.0,0.0,0.0,5.0,3.63411474227905,0.0,0.0,0.285243034362793,0.12855489552021,0.0,-0.136301383376122,1.65096366405487,0.0,2.0,0.0,-0.0319415740668774,2.38110160827637,0.375,0.0,0.0152145158499479,0.265893131494522,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.477585881948471,0.0,0.0,0.0,0.0,0.0,289.029998779297,0.714756965637207,5.0,0.0,0.341541588306427,0.0,1.0,-0.499000012874603,0.0,0.0218971818685532,0.0,0.0,0.0,0.0,101.351440429688,0.0,1.78999996185303,96.0,48.4300765991211,0.0875485837459564,2.0,3.10498690605164,9.0,2.0,0.0,9.0,10.8284378051758,0.0,4.83950614929199,9.0,3.55555558204651,0.785702764987946,0.5,0.0,0.0,0.0,0.400000005960464,2.0,0.16666667163372,2.0,11.5742015838623,0.0,0.0,10.9089260101318,34.0,9.0,9.27311706542969,4.83950617283951,0.0,10.7710237503052,0.0,3.55555555555556,0.200000002980232,1.08925569057465,0.0,10.660737991333,325.473388671875,0.0,2.80396580696106,0.0,1.20710682868958,8.494553565979,0.0,0.0,0.81649661064148,0.804737865924835,0.0,321.606689453125,0.0,8.0,0.201536357402802,0.0,9.0,337.726470947266,20.0,0.0,301.876861572266,34.1399993896484,0.0,376.561370849609,191.92448425293,0.0,0.0,0.0,0.0,0.0521444082260132,13.2812767028809,0.0,16.0168704986572,-0.00174343504477292,-0.00744068343192339,0.0,0.0,-0.0075646466575563,161.738357543945,-0.00805394724011421,179.937210083008,11.9989995956421,0.399003863334656,20.2735958099365,0.0,0.283186286687851,1.45221078395844,2.4902,0.0,0.5,0.0,2.0,0.0,0.0,269.149871826172,0.666666686534882,0.0,0.0,5.75527381896973,128.611373901367,0.0,0.0,20.5987224578857,8.24563312530518,3.05344557762146,0.0,1.0,0.27824130654335,1.71437311172485,0.0,1.0,0.0,107.411514282227,0.297906488180161,1.0364955663681,0.0,-51.3258361816406,0.575621008872986,0.158441662788391,0.583597242832184,-12.0279626846313,0.218873172998428,0.249000996351242,0.0,8.0,0.0,0.0,0.0,0.0,0.0,40.4470252990723,45.82,0.190624639391899,0.208365708589554,8.0,-19.3273277282715,0.630503296852112,0.0,2.0699999332428,6.0,1.0,4.16992521286011,-4.52926635742188,3.0,0.0,0.0,63.0,0.0,0.0,1.0,-0.265907466411591,4.0,0.0,37.827,34.0,0.0,0.0,7.27602100372314,0.0,3.0,4.21874380111694
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,5.36768674850464,1.0,4.74391841888428,7.19719362258911,5.13947534561157,0.0,3.43868207931519,0.0,0.632631838321686,11.2708101272583,0.0,1.98532402515411,61.1803016662598,21.515172958374,2.24550294876099,0.0,277.340992927551,1.01792728900909,6.0,0.34362655878067,6.0,5.45521450042725,0.0,0.0,0.709831357002258,0.759714424610138,14.4672632217407,-0.690738379955292,0.0,0.0,1.0,0.0,-0.096609227359295,0.0,0.0769230769230769,0.0,0.379292339086533,0.354042232036591,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.315469592809677,0.0,0.0,0.0,0.0,0.0,100.059997558594,0.290168613195419,7.0,0.0,0.282363682985306,6.0,0.0,2.74830007553101,0.0,0.0230124220252037,0.0,0.0,0.0,0.0,53.7495727539062,0.0,1.57000005245209,220.0,52.3038177490234,0.028868492692709,0.0,4.26272106170654,23.0,0.0,0.0,11.0769233703613,5.12202215194702,0.0,4.02216053009033,2.0,1.77514791488647,0.70567911863327,1.09833323955536,0.0,0.0,0.0,0.333333343267441,1.0,0.601579308509827,0.0,12.1046905517578,1.0,0.0,52.3382377624512,64.0,11.0769230769231,23.4228706359863,4.02216066481994,0.0,39.1815567016602,0.0,1.77514792899408,0.0,3.48826050758362,0.0,79.8965454101562,1081.01147460938,0.0,0.0,0.0,5.19171476364136,66.7092361450195,6.0,0.0,1.78549027442932,7.23896408081055,0.0,1252.58203125,0.0,13.0,0.311997026205063,0.0,13.0,1754.67395019531,16.0,0.0,1777.88549804688,9.22999954223633,0.0,415.9228515625,1010.91735839844,0.0,5.0,0.0,0.0,0.315867394208908,7.29562091827393,0.0370370373129845,34.9729766845703,-0.0824853256344795,-0.122935317456722,6.0,0.211374327540398,-0.00238782679662108,-180.618698120117,0.0232048593461514,418.813507080078,11.9985513687134,0.379630118608475,51.4839744567871,0.0,0.244350865483284,1.22273707389832,4.9622,5.0,0.0,0.0,0.0,0.0,0.0,124.885704040527,0.5,0.0,0.0,10.0777149200439,121.52653503418,0.0336143039166927,0.0,26.0223789215088,9.90431880950928,4.947105884552,0.0,0.0,2.32791471481323,3.99298191070557,0.0,0.0,0.0,305.50439453125,3.11297369003296,3.61572241783142,0.0,-297.286956787109,0.527637362480164,3.9619312286377,2.03931617736816,-41.5796585083008,1.01965808868408,7.5531530380249,0.462954044342041,13.0,9.1254653930664,0.0,0.0,0.136512726545334,0.0,131.486068725586,9.23,0.172318279743195,0.135009005665779,13.0,-127.949371337891,0.207772135734558,0.0,3.94099998474121,0.0,0.96638572216034,4.70043992996216,-17.8954734802246,1.0,0.0,0.0,117.0,0.015625,0.0949643030762672,0.0,-0.344554662704468,5.0,0.0,58.044,64.0,0.0,0.0,10.1712083816528,0.0,1.0,6.00210618972778
-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%2C1-6H2,7.96694564819336,3.0,8.17937183380127,13.8131542205811,5.81284093856812,0.0,2.77195644378662,0.0,7.93828630447388,10.6298980712891,0.0,2.52378296852112,101.070198059082,112.581420898438,4.29848098754883,0.0,682.492992401123,1.60339784622192,0.0,0.732962906360626,10.0,4.27224493026733,2.0,0.0,0.585301399230957,1.88350570201874,89.5310897827148,-1.11145639419556,3.18856120109558,0.0186432246118784,0.0,0.0,-0.0891425535082817,5.5027928352356,0.631578947368421,0.0,0.0,0.148298472166061,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.37373360991478,0.0,0.0,0.0,0.0,0.0,776.109985351562,0.414698600769043,5.0,0.0,0.787490725517273,0.0,0.0,5.15250015258789,0.0,0.0414962396025658,0.0,3.0,0.0,0.0,216.092178344727,0.0,1.24000000953674,910.0,410.347595214844,0.0966688245534897,6.0,21.6229629516602,24.0,1.0,0.0,20.0,0.806664049625397,0.0,10.6875,20.0,9.5625,0.750188767910004,1.79280209541321,0.0,1.5,0.176776692271233,0.5,4.0,0.0,6.0,51.8205680847168,4.0,0.0,288.296844482422,86.0,20.0,63.6533355712891,10.6875,4.0,85.2536849975586,0.0,9.5625,0.0,2.914057970047,0.0,203.039840698242,1392.84375,0.0,0.0,0.0,2.76260256767273,100.779823303223,0.0,0.0,0.0,3.4160749912262,0.0,1414.1875,0.0,19.0,0.311187505722046,0.0,20.0,1564.35595703125,35.0,0.0,1445.25231933594,54.5699996948242,0.0,632.329345703125,1380.51721191406,0.0,0.0,0.0,0.0,0.775110244750977,38.324104309082,0.0,78.9233703613281,-0.584031879901886,0.415919959545135,0.0,0.0,-0.225339785218239,-123.151397705078,-0.120746485888958,1370.77465820312,11.9988422393799,0.465655654668808,94.3029708862305,0.0,0.194107741117477,1.31813824176788,5.6195,6.0,0.0,1.5,0.0,1.0,0.0,299.354522705078,1.0,0.0,0.0,20.0626068115234,568.458374023438,0.124028250575066,0.0,50.9798965454102,29.9544925689697,11.9793787002563,0.0,0.0,4.32536792755127,9.83447360992432,0.0,0.0,0.0,422.505920410156,2.17406964302063,8.80783653259277,0.0,-802.316345214844,0.478748917579651,2.11522603034973,2.1695032119751,-64.3484802246094,1.75757551193237,26.5482559204102,1.14420306682587,19.0,0.5,0.0,0.0,0.567844867706299,0.0,304.990295410156,54.57,0.454091250896454,0.239105775952339,19.0,-579.160400390625,1.33530139923096,0.0,5.55000019073486,3.0,0.875971734523773,5.32192802429199,-46.4506187438965,12.0,0.0,0.0,287.0,0.0,0.0,0.0,-0.282610952854156,9.0,6.0,104.9895,86.0,0.0,0.0,15.5960121154785,0.0,12.0,9.36352062225342
-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%29,3.92647814750671,0.0,5.03701019287109,7.5625467300415,2.76934242248535,0.0,2.0799458026886,0.0,3.86503767967224,10.0264415740967,0.0,1.27880835533142,41.6189994812012,29.1120910644531,1.62636971473694,1.0,150.14199924469,0.587764322757721,0.0,0.343443363904953,7.0,4.01960706710815,0.0,0.0,0.307574391365051,0.380900830030441,67.922119140625,-0.362215399742126,0.200000002980232,0.0,1.0,0.0,-0.0673612132668495,1.70914804935455,0.2,0.0,0.0,0.296838998794556,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.372832238674164,0.0,0.0,0.0,0.0,0.0,351.049987792969,0.692425608634949,4.0,1.0,0.815435945987701,5.0,0.0,0.330199986696243,0.0,0.0562052540481091,0.0,2.0,0.0,0.0,89.2944030761719,0.0,1.46000003814697,132.0,105.157669067383,0.11889735609293,2.0,7.24816370010376,8.0,0.0,0.0,8.10000038146973,11.7336492538452,0.0,4.0,4.0,2.65088748931885,0.640210807323456,0.492799282073975,0.0,0.0,0.0,0.428571432828903,4.0,0.0,1.0,14.1835317611694,5.0,0.0,17.9821853637695,44.0,8.1,14.6963911056519,4.0,4.0,19.4749088287354,2.0,2.6508875739645,0.0,0.777317047119141,0.0,13.02907371521,588.935607910156,2.0,0.577350258827209,0.0,1.12671315670013,8.66661834716797,0.0,1.65096366405487,1.15470051765442,0.93434089422226,0.0,638.714233398438,0.0,10.0,0.215055823326111,0.0,10.0,774.402770996094,21.0,0.0,452.337249755859,85.75,0.0,291.186279296875,295.539489746094,0.0,0.0,0.117851130664349,0.0,0.235454559326172,15.6252765655518,0.201184466481209,31.9720706939697,-0.169594138860703,0.023172764107585,0.0,0.142258897423744,0.104608587920666,138.203308105469,-0.140871405601501,422.904479980469,11.9964008331299,0.462881475687027,44.3737525939941,1.0,0.249535113573074,1.37010085582733,1.3647,0.0,0.0,0.0,0.0,0.0,0.0,248.655853271484,0.75,1.0,0.0,6.55832958221436,292.829895019531,0.189140990376472,1.0,23.1367225646973,20.1837768554688,4.16476058959961,0.0,0.0,0.6739701628685,3.29282760620117,0.0,0.0,2.0,110.452537536621,0.957695484161377,2.46558475494385,0.0,-130.074584960938,0.534387230873108,0.576429069042206,1.81204295158386,-24.189977645874,0.849077880382538,0.109032042324543,0.241588354110718,10.0,0.5,0.0,0.0,0.107628911733627,0.0,39.6644325256348,85.75,0.163906037807465,0.185866251587868,10.0,-46.7108726501465,0.899166882038116,0.0,1.39199995994568,0.0,0.810859024524689,4.32192802429199,-8.68682384490967,2.0,0.144337564706802,3.0,106.0,0.216506347060204,0.104443646967411,1.0,-0.37316232919693,6.0,0.0,41.5945,44.0,0.0,0.0,7.39734125137329,0.0,2.0,4.8256983757019
-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%2C1-2H3,10.0593738555908,0.0,8.70143127441406,12.4572820663452,9.40202808380127,0.0,7.73521757125854,2.0,3.16159248352051,12.4560422897339,0.0,6.53445720672607,82.4268035888672,77.5894546508789,2.30412435531616,0.0,260.206993103027,4.87597322463989,0.0,3.67226314544678,10.0,5.22660779953003,0.0,2.0,0.215203508734703,1.92971622943878,90.5478515625,-0.274557024240494,10.5026302337646,0.20412415266037,2.0,0.0,-0.0503737442195415,19.4902648925781,0.0,0.0,0.758997678756714,0.307637065649033,2.0,0.0,6.72457647323608,0.154462784528732,0.0,0.0,9.0,0.509810149669647,0.0,0.0,0.0,0.0,0.0,2284.02001953125,0.784796476364136,2.0,1.0,1.00124490261078,0.0,0.0,0.174999997019768,0.0,0.0309232398867607,0.0,4.0,0.0,0.0,219.181365966797,0.0,3.32999992370605,802.0,279.632019042969,0.116536408662796,2.0,8.63637638092041,44.0,1.0,0.0,14.5833330154419,9.79497051239014,0.0,4.74687719345093,0.0,1.92627823352814,0.857107758522034,2.39445400238037,0.0,0.0,0.235702261328697,0.5,2.0,1.08504247665405,8.0,36.0262413024902,2.0,0.23848395049572,22.5489387512207,126.0,14.5833333333333,24.6641845703125,4.74687705456936,2.0,40.328369140625,1.0,1.92627824019025,0.16666667163372,6.45369958877563,0.0,45.9925537109375,1894.33947753906,1.0,4.76332139968872,0.0,10.4766407012939,35.328369140625,0.0,0.0,3.49827003479004,14.9557294845581,0.0,2376.10424804688,0.0,24.0,0.184962049126625,1.78885436058044,21.0,3779.72119140625,49.0,0.0,3986.35327148438,37.2999992370605,0.0,437.925750732422,3019.96655273438,0.0,0.0,0.0833333358168602,0.25,0.201166540384293,31.5677967071533,0.428855359554291,16.0060291290283,-0.0481378734111786,-0.05238301679492,0.0,0.974374115467072,0.00141182879451662,301.014862060547,0.0124663915485144,674.227600097656,11.9884271621704,0.525724649429321,42.9633102416992,0.0,0.273876160383224,1.56733179092407,3.8792,0.0,0.100000001490116,0.0,9.0,0.0,0.0,414.744232177734,1.0,1.0,0.0,13.3990678787231,529.131469726562,0.171338453888893,0.0,53.7142028808594,16.3421154022217,8.85871887207031,0.0,0.0,4.98863506317139,8.57398891448975,0.0,2.0,0.0,113.729370117188,8.20141792297363,7.78690433502197,0.0,-145.096145629883,0.531796932220459,11.168438911438,6.41274881362915,-26.6211929321289,5.09541463851929,0.0306250005960464,3.68565773963928,24.0,5.02609777450562,0.0,0.0,2.63753008842468,5.28213405609131,60.1029663085938,37.3,0.223419904708862,0.164839565753937,24.0,-76.6794815063477,1.45172691345215,0.0,3.03500008583069,0.0,0.828661561012268,5.39231729507446,-14.0685977935791,0.0,0.0721687823534012,1.0,349.0,0.327493518590927,0.701946496963501,1.0,-0.392563283443451,9.0,0.0,82.7168,126.0,0.0,1.0,14.8280630111694,3.0,0.0,9.9491605758667
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,3.87279200553894,0.0,4.55708456039429,6.89271402359009,2.86036610603333,0.0,1.81676292419434,0.0,3.17649531364441,8.23973178863525,2.0,1.33160018920898,42.3373985290527,18.746639251709,2.23833036422729,0.0,112.090997695923,0.504473328590393,6.0,0.0680413842201233,5.0,5.62202215194702,0.0,0.0,0.26639387011528,0.323895931243896,40.1731147766113,-0.213674604892731,1.65096366405487,0.0,1.0,0.0,-0.042376447468996,5.85380077362061,0.0,0.0,0.0481125228106976,0.377007991075516,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.143591016530991,0.0,0.0,0.0,0.0,0.0,289.019989013672,0.733606100082397,8.0,0.0,0.588425695896149,6.0,0.0,-0.543600022792816,0.0,0.0537040792405605,0.0,0.0,0.0,0.0,81.6754837036133,0.0,2.00999999046326,84.0,65.5119323730469,0.014116233214736,1.0,5.97910308837891,10.0,0.0,0.0,7.11111116409302,7.97252988815308,0.0,2.72222232818604,0.0,1.70414197444916,0.531940639019012,0.760079681873322,0.0,0.0,0.0,0.400000005960464,2.0,0.16666667163372,0.0,10.8614482879639,2.0,0.0,9.7199764251709,42.0,7.11111111111111,9.33237075805664,2.72222222222222,2.0,12.664740562439,2.0,1.70414201183432,0.0,1.47827804088593,0.0,10.8309259414673,464.611755371094,0.0,1.14471423625946,0.0,1.55802857875824,4.69235849380493,6.0,0.0,1.5,2.07593297958374,0.0,502.644897460938,0.0,9.0,0.324738591909409,0.0,9.0,632.385803222656,19.0,0.0,483.969482421875,52.0400009155273,0.0,293.494750976562,168.950820922852,0.0,0.0,0.0,0.0,0.0318416431546211,9.61207008361816,0.0680413842201233,14.0092802047729,-0.00993948988616467,0.000478020549053326,3.0,0.20412415266037,-0.0151079334318638,155.893707275391,0.0118729267269373,267.635101318359,11.9935121536255,0.481038510799408,32.0589828491211,0.0,0.245858877897263,1.16080796718597,1.1594,0.0,0.0,0.0,0.0,0.0,3.0,244.780792236328,0.666666686534882,0.0,0.0,5.38675117492676,196.338745117188,0.120398513972759,0.0,21.1879291534424,17.9193248748779,2.81538414955139,0.25,0.0,0.526780605316162,2.11602544784546,0.0,0.0,0.0,88.887077331543,0.428561210632324,1.30329406261444,0.0,-71.2963485717773,0.536178410053253,0.475100815296173,0.658956468105316,-14.1396589279175,0.423842519521713,0.295500963926315,0.117556966841221,9.0,1.65096366405487,0.0,0.0,0.0138888889923692,0.0,29.6587619781494,52.04,0.0511917434632778,0.154730126261711,9.0,-23.7893009185791,0.0972991585731506,0.0,0.0130000002682209,0.0,0.87960147857666,4.16992521286011,-4.71794986724854,0.0,0.0,2.0,67.0,0.0240562614053488,0.0518340393900871,0.0,-0.336456805467606,4.0,0.0,40.0038,42.0,0.0,1.0,6.85337114334106,0.0,0.0,4.19837713241577
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,2.12132024765015,2.0,1.9295392036438,3.58813309669495,1.5,0.0,1.06066012382507,0.0,0.283450722694397,5.4162769317627,0.0,0.75,22.0869998931885,8.65217113494873,1.05634951591492,0.0,80.0419979095459,0.0,0.0,0.0,3.0,5.14009809494019,0.0,0.0,0.182889580726624,0.0,45.6516189575195,-0.13752119243145,3.30192732810974,0.0,0.0,0.0,-0.0687605962157249,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.314686894416809,0.0,0.0,0.0,0.0,0.0,166.020004272461,0.817110419273376,0.0,0.0,0.614414393901825,0.0,0.0,-0.261799991130829,0.0,0.0484885014593601,0.0,0.0,0.0,0.0,50.9114151000977,0.0,1.67999994754791,27.0,38.2821044921875,0.167843416333199,4.0,3.02115654945374,3.0,0.0,0.0,4.16666650772095,11.4912214279175,0.0,2.22222232818604,0.0,1.33333337306976,0.394083887338638,0.0,0.0,0.333333343267441,0.0,0.0,2.0,0.0,4.0,3.83650279045105,2.0,0.0,7.54893827438354,24.0,4.16666666666667,7.32836771011353,2.22222222222222,2.0,7.32836771011353,0.0,1.33333333333333,0.0,0.0,0.0,3.77446913719177,169.214233398438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,169.141845703125,0.0,6.0,0.294400840997696,0.0,6.0,169.141845703125,14.0,0.0,84.6071166992188,18.4599990844727,0.0,203.961395263672,0.0,0.0,0.0,0.0,0.0,0.363465756177902,12.5776557922363,0.125,15.9977836608887,-0.181732878088951,-0.181732878088951,0.0,0.0,0.181732878088951,158.309768676758,0.0,187.692901611328,11.9969358444214,0.687700510025024,29.2668991088867,0.0,0.153316795825958,1.67101049423218,0.0332,0.0,0.0,0.0,0.0,0.0,0.0,203.961395263672,0.0,0.0,0.0,3.6449236869812,153.365829467773,0.182889580726624,1.0,13.978343963623,12.1033611297607,2.15470051765442,0.0,0.0,0.0,1.22474491596222,0.0,0.0,0.0,45.6516189575195,0.0,0.744016945362091,0.0,-34.327075958252,0.668623089790344,0.0,0.439826399087906,-17.163537979126,0.25,0.0685392394661903,0.0,6.0,0.0,0.0,0.0,0.0,0.0,11.3952379226685,18.46,0.0921870470046997,0.093886747956276,6.0,-8.56848526000977,0.60224449634552,0.0,-0.379999995231628,0.0,0.817110419273376,3.58496260643005,-4.28424263000488,0.0,0.0,0.0,36.0,0.0416666679084301,0.0,0.0,-0.39736932516098,2.0,0.0,21.638,24.0,0.0,0.0,4.24264049530029,0.0,0.0,3.0
-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%29,7.43030643463135,0.0,12.4873104095459,14.8663663864136,5.42332935333252,0.0,4.31927299499512,0.0,5.39348411560059,9.6463279724121,0.0,3.48821902275085,72.8276977539062,60.7102241516113,1.65708076953888,0.0,217.157994270325,2.15834188461304,12.0,1.5127124786377,11.0,4.0443320274353,0.0,0.0,0.385465443134308,0.404196351766586,124.62752532959,-0.443079560995102,9.90748405456543,0.0,1.0,0.0,-0.0585377141833305,14.960919380188,0.111111111111111,0.0,0.0277777779847383,0.302912414073944,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.34959414601326,0.0,0.0,0.0,0.0,0.0,628.030029296875,0.614534556865692,15.0,1.0,0.706386804580688,12.0,0.0,1.80690002441406,0.0,0.0444400645792484,0.0,0.0,0.0,0.0,144.240997314453,1.0,2.67000007629395,578.0,165.800170898438,0.0485643744468689,1.0,10.4307870864868,22.0,0.0,0.0,13.4320983886719,10.1707630157471,0.0,6.25,4.0,4.0,0.879303455352783,1.23438096046448,0.0,0.0,0.0,0.454545468091965,2.0,0.0833333358168602,0.0,30.9043884277344,2.0,0.0,19.6365013122559,84.0,13.4320987654321,19.2462482452393,6.25,2.0,26.5476837158203,1.0,4.0,0.0,1.99328589439392,0.0,23.8280334472656,958.198059082031,1.0,1.29867160320282,1.0,2.82330298423767,19.4121551513672,12.0,0.0,1.19921183586121,3.48612022399902,0.0,1084.14855957031,0.0,18.0,0.111465081572533,0.0,17.0,1422.65295410156,29.0,0.0,1320.46655273438,32.5900001525879,0.0,359.847290039062,1015.91485595703,0.0,0.0,0.0,0.0,0.194471120834351,15.6414842605591,0.16666667163372,18.998405456543,-0.0950567200779915,0.00272941775619984,4.0,0.23848395049572,-0.00164225057233125,110.978210449219,-0.00254982989281416,556.887512207031,11.8500003814697,0.510279357433319,49.8901405334473,1.0,0.379977911710739,1.41634094715118,4.1006,1.0,0.0,0.0,0.0,0.0,8.0,297.726501464844,0.833333313465118,1.0,0.0,9.39119338989258,342.226623535156,0.257242530584335,0.0,35.1005172729492,21.5300903320312,5.2525372505188,0.0,0.0,0.63097357749939,3.71278405189514,0.0,1.0,0.0,186.748306274414,0.765062570571899,2.33576250076294,0.0,-214.660888671875,0.556467473506927,0.775111854076385,1.55758905410767,-28.3600482940674,1.02642393112183,3.26488757133484,0.497108727693558,18.0,2.66940569877625,0.0,0.0,0.293966561555862,0.0,90.4748458862305,32.59,0.137534394860268,0.190622225403786,18.0,-103.99779510498,0.721975803375244,0.0,1.80499994754791,2.0,0.742757439613342,5.08746290206909,-13.7397289276123,2.0,0.0,1.0,294.0,0.0555555559694767,0.0506993904709816,0.0,-0.348239928483963,10.0,0.0,67.2338,84.0,0.0,2.0,12.2507123947144,0.0,2.0,8.14786720275879
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,3.78362226486206,0.0,4.7943811416626,6.86582660675049,3.09851837158203,0.0,2.03653573989868,0.0,1.89099407196045,8.39863109588623,0.0,1.41711032390594,44.6372985839844,20.186056137085,1.73418998718262,0.0,128.089997291565,0.569035589694977,6.0,0.319035589694977,6.0,3.33191919326782,0.0,0.0,0.338604807853699,0.174535602331161,0.0,-0.179927855730057,6.08364343643188,0.0,1.0,0.0,-0.0300070662051439,3.04182171821594,0.2,0.0,0.0333333350718021,0.254208505153656,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.31945264339447,0.0,0.0,0.0,0.0,0.0,234.029998779297,0.661395192146301,9.0,0.0,0.351452231407166,6.0,0.0,0.945100009441376,0.0,0.0340115241706371,0.0,0.0,0.0,1.0,71.2665176391602,0.0,1.89999997615814,121.0,37.8696098327637,0.049120869487524,0.0,3.66480255126953,11.0,1.0,0.0,8.10000038146973,0.801115274429321,0.0,4.0,4.0,2.28571438789368,0.861083626747131,0.402368932962418,0.0,0.0,0.0,0.5,3.0,0.117851130664349,0.0,10.5161638259888,3.0,0.0,11.4944448471069,44.0,8.1,11.2458248138428,4.0,1.0,13.218207359314,0.0,2.28571428571429,0.0,1.08925569057465,0.0,12.3289251327515,439.830200195312,0.0,1.34123075008392,0.0,1.33925569057465,8.16273975372314,6.0,0.0,0.5,1.37377345561981,0.0,473.59814453125,1.0,10.0,0.252582848072052,0.0,10.0,565.819396972656,18.0,0.0,463.092803955078,32.6699981689453,0.0,328.255676269531,245.802047729492,0.0,0.0,0.0,0.0,0.0515683069825172,10.3636560440063,0.102062076330185,15.9949178695679,-0.0287696048617363,0.0263822972774506,1.0,0.0589255653321743,-0.0200254693627357,105.957778930664,-0.00309283542446792,174.428527832031,11.8500003814697,0.528448641300201,21.0144653320312,1.0,0.273722231388092,1.43737018108368,1.8042,0.0,0.0,0.0,0.0,0.0,5.0,217.106735229492,1.0,0.0,0.0,5.6894268989563,115.366195678711,0.0,0.0,20.656343460083,11.164475440979,2.9640781879425,0.0,0.0,0.350230097770691,1.94080567359924,0.0,0.0,0.0,111.148948669434,0.326507300138474,1.25233697891235,0.0,-59.0623397827148,0.589468955993652,0.262808501720428,0.690872430801392,-9.84998989105225,0.393913358449936,0.893213987350464,0.116314873099327,10.0,0.0,0.0,0.0,0.050590954720974,0.0,36.4852752685547,32.67,0.0992481783032417,0.119887880980968,10.0,-19.3875484466553,0.337255388498306,0.0,0.620999991893768,0.0,1.0,4.32192802429199,-3.23331522941589,2.0,0.0,0.0,90.0,0.0320750139653683,0.0143443830311298,0.0,-0.20147505402565,5.0,0.0,40.64,44.0,0.0,0.0,7.39734125137329,0.0,2.0,4.8425350189209
-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%29,7.57446479797363,0.0,8.26538372039795,11.2657842636108,5.75431346893311,0.0,4.50595331192017,0.0,1.41923952102661,8.25598335266113,0.0,2.8917977809906,32.3368988037109,52.6179351806641,2.18144369125366,0.0,232.110995292664,1.75651609897614,5.0,1.01843369007111,10.0,3.3716356754303,0.0,0.0,0.522581934928894,0.340259999036789,132.474212646484,-0.857251584529877,2.10257887840271,0.0,0.0,0.0,-0.093597561120987,5.89347696304321,0.166666666666667,0.0,0.0216940492391586,0.211434304714203,3.0,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.385034829378128,0.0,0.0,0.0,0.0,1.0,304.089996337891,0.477418094873428,16.0,1.0,0.783164143562317,5.0,1.0,-1.28090000152588,0.0,0.0559378191828728,0.0,0.0,0.0,1.0,100.739128112793,3.0,1.35000002384186,580.0,165.254043579102,0.0726941972970963,1.0,11.803337097168,20.0,3.0,0.0,13.4320983886719,7.44848299026489,0.0,5.76000022888184,2.0,3.48444437980652,0.615985691547394,1.39516818523407,0.0,0.0,0.0,0.5,7.0,0.284517794847488,1.0,26.5859718322754,6.0,0.0,22.3122978210449,86.0,13.4320987654321,21.7924003601074,5.76,5.0,31.5041694641113,1.0,3.48444444444444,0.0,2.72668361663818,0.0,26.0607109069824,708.919311523438,1.0,0.0,0.0,3.53570580482483,20.3727874755859,5.0,0.333333343267441,0.0,3.72042369842529,0.0,812.459045410156,1.33748066425323,18.0,0.193634435534477,0.0,17.0,1088.00964355469,23.0,0.0,810.793273925781,124.220001220703,0.0,326.882049560547,655.753112792969,0.0,0.0,0.214076176285744,0.0,0.577361583709717,13.9892416000366,0.411866188049316,15.9989347457886,-0.307927548885345,-0.0456277653574944,2.0,0.523541152477264,0.116700418293476,-20.7462844848633,0.053083460777998,753.535217285156,11.8999996185303,0.381498217582703,68.6900177001953,2.0,0.300253540277481,1.34446310997009,0.8105,0.0,0.946721136569977,0.907166600227356,0.0,0.0,2.0,219.304992675781,1.0,1.0,0.0,8.30821895599365,359.751373291016,0.28839099407196,2.0,26.490758895874,25.6953868865967,4.42289352416992,0.0,1.0,0.511464953422546,3.04593586921692,0.0,2.0,0.0,240.051284790039,0.549318671226501,1.85359787940979,0.0,-393.783874511719,0.57793003320694,0.385653704404831,1.13159239292145,-42.99462890625,0.524005591869354,1.64070475101471,0.238036543130875,18.0,1.55034387111664,0.0,0.0,0.114852920174599,0.0,110.269058227539,124.22,0.34438556432724,0.209901332855225,18.0,-180.887100219727,0.818957149982452,0.0,0.880999982357025,0.0,0.71160900592804,5.08746290206909,-19.7498512268066,3.0,0.069376029074192,1.0,280.0,0.0809129029512405,0.0591005310416222,1.0,-0.346941888332367,9.0,0.0,52.2612,86.0,0.0,0.0,12.4138488769531,0.0,3.0,8.05855083465576
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,5.18884658813477,0.0,3.49287271499634,8.34197425842285,3.50498390197754,0.0,2.86602544784546,0.0,0.0,11.133002281189,0.0,1.41421353816986,50.7221984863281,46.5673980712891,3.49237489700317,0.0,177.128000259399,0.5,0.0,0.0,4.0,6.42700004577637,0.0,0.0,0.160219207406044,2.00590062141418,6.71515417098999,-0.123329132795334,4.94815444946289,0.146969377994537,0.0,0.0,-0.00660373084247112,0.0,0.230769230769231,0.0,1.16590058803558,0.326152205467224,0.0,0.0,0.0,0.220454081892967,0.0,1.5,0.0,0.377397239208221,0.0,0.0,0.0,0.0,0.0,515.049987792969,0.839780807495117,5.0,0.0,0.64642333984375,0.0,0.0,-0.761099994182587,0.0,0.0341254360973835,0.0,0.0,0.0,3.0,133.651321411133,0.0,1.57000005245209,139.0,102.878433227539,0.162638619542122,6.0,5.43107128143311,18.0,0.0,0.0,6.50887584686279,0.749266088008881,0.0,1.83673465251923,1.0,0.87791496515274,0.756511092185974,1.02923774719238,1.0,0.0,0.096225045621395,0.5,4.0,0.644337594509125,3.0,21.6754951477051,4.0,0.144337564706802,23.8581314086914,68.0,6.50887573964497,25.9042739868164,1.83673469387755,3.0,28.8933944702148,0.0,0.587695133149679,0.0,2.75547456741333,0.0,30.0129337310791,640.454650878906,0.0,0.0,0.0,3.98138046264648,12.0,0.0,0.0,0.0,4.25974035263062,0.0,812.268615722656,0.0,13.0,0.418650835752487,0.0,11.0,825.699401855469,23.0,0.0,937.596557617188,50.9300003051758,0.866025388240814,392.221221923828,512.161071777344,0.433012694120407,0.0,0.0,0.0,0.229506134986877,25.3984832763672,0.70710676908493,31.9720726013184,-0.193208903074265,0.241666406393051,0.0,2.00969266891479,-0.274789959192276,271.101837158203,0.111579388380051,307.082275390625,11.8999996185303,0.510857462882996,16.2483463287354,0.0,0.0640329048037529,1.39912950992584,0.622,0.0,0.0,0.0,0.0,1.0,0.0,335.019104003906,1.0,0.0,0.0,8.15066719055176,257.881805419922,0.0168326441198587,3.0,28.3915157318115,13.6138782501221,6.84053421020508,0.0,0.0,5.20491981506348,7.56757068634033,0.0,0.0,0.0,63.9172744750977,6.78556060791016,7.19453144073486,0.0,-49.2004776000977,0.51087474822998,7.15731143951416,5.42447853088379,-2.63446855545044,2.27683997154236,0.579273223876953,0.804984450340271,13.0,0.0,0.670820415019989,0.0,0.0,0.0,25.4989261627197,50.93,0.121969997882843,0.157511442899704,13.0,-19.6278610229492,1.35672724246979,0.899999976158142,0.759999990463257,0.0,0.983167350292206,4.45943164825439,-1.05098533630371,3.0,0.0,0.0,86.0,1.13841998577118,3.33132171630859,0.0,-0.252056479454041,3.0,0.0,42.5706,68.0,0.0,0.0,7.47469139099121,0.0,3.0,5.31551504135132
-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%29,7.64593553543091,0.0,16.5340576171875,18.2342166900635,5.50974941253662,0.0,4.50890254974365,0.0,1.2476292848587,10.5850076675415,0.0,2.92683410644531,26.1991996765137,48.2304306030273,1.63435792922974,0.0,248.178997039795,2.2708842754364,5.0,1.42817711830139,10.0,3.45917582511902,0.0,0.0,0.541943907737732,0.508303105831146,85.9633026123047,-0.809716582298279,1.0,0.0,1.0,0.0,-0.0751079097390175,3.71151256561279,0.166666666666667,0.0,0.0410589650273323,0.233011990785599,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0833497941493988,0.0,0.0,0.0,0.0,1.0,353.089996337891,0.458056092262268,16.0,1.0,0.684380114078522,10.0,1.0,0.318199992179871,0.0,0.0399569198489189,0.0,0.0,0.0,0.0,104.525352478027,3.0,1.35000002384186,564.0,156.170974731445,0.00360869779251516,1.0,9.1179027557373,20.0,2.0,0.0,13.4320983886719,5.55426263809204,0.0,5.76000022888184,4.0,3.48444437980652,0.971990525722504,1.44570577144623,0.0,0.0,0.0,0.5,6.0,0.25,0.0,28.2180824279785,6.0,0.0,27.6655807495117,86.0,13.4320987654321,24.6336917877197,5.76,4.0,38.0750465393066,1.0,3.48444444444444,0.0,2.53411293029785,0.0,30.351749420166,957.189086914062,1.0,0.267261236906052,0.0,3.46912670135498,31.4964447021484,5.0,1.65096366405487,1.34123075008392,3.8432080745697,0.0,1110.88330078125,0.504717230796814,18.0,0.0896313712000847,0.0,17.0,1506.63659667969,24.0,0.0,1155.16088867188,145.570007324219,0.0,391.732574462891,1085.38171386719,0.0,0.0,0.235702261328697,0.0,0.401251345872879,15.0844488143921,0.287457466125488,31.9720726013184,-0.198841705918312,-0.0529475137591362,2.0,0.464041620492935,0.153337508440018,-40.0728569030762,-0.142097905278206,713.723815917969,11.9962921142578,0.452932268381119,54.965991973877,2.0,0.430069953203201,1.15377998352051,2.8374,0.0,0.512992799282074,0.75394743680954,0.0,0.0,2.0,218.811508178711,1.0,1.0,0.0,9.34025859832764,326.925537109375,0.179954037070274,2.0,29.2555503845215,19.0872554779053,5.20046615600586,0.0,1.0,0.790458083152771,3.89977025985718,0.0,3.0,1.0,258.884368896484,1.01033639907837,2.48601484298706,0.0,-386.798278808594,0.61749792098999,0.884591519832611,1.76368987560272,-35.878734588623,0.914164245128632,0.101251237094402,0.570729970932007,18.0,3.38654565811157,0.0,0.0,0.303587049245834,0.0,123.667984008789,145.57,0.277969568967819,0.157428368926048,18.0,-184.771926879883,0.065801776945591,0.0,1.28699994087219,2.0,0.820045948028564,5.08746290206909,-17.139123916626,3.0,0.0952579379081726,2.0,270.0,0.0902296081185341,0.106034249067307,0.0,-0.372283726930618,9.0,0.0,61.8308,86.0,0.0,0.0,12.4138488769531,0.0,3.0,8.05855083465576
-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%2C17H2,7.69137239456177,1.0,18.9829730987549,21.8156585693359,6.15531015396118,0.0,4.77952146530151,0.0,1.46307039260864,9.11202049255371,1.0,3.41786193847656,84.3436965942383,79.4421768188477,2.76288533210754,0.0,238.180994033813,1.73710739612579,12.0,1.12476408481598,12.0,4.8484673500061,0.0,0.0,0.37700891494751,0.293393820524216,62.7233123779297,-0.57148951292038,15.8097629547119,0.0,0.0,0.0,-0.0435385294258595,12.5101585388184,0.25,0.0,0.0360843911767006,0.202907934784889,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.101082734763622,0.0,0.0,0.0,0.0,0.0,883.030029296875,0.62299108505249,10.0,0.0,0.944361984729767,12.0,0.0,1.60720002651215,0.0,0.046318493783474,0.0,0.0,0.0,0.0,189.658569335938,1.0,2.89000010490417,850.0,287.494232177734,0.00319955265149474,1.0,14.1008424758911,24.0,1.0,0.0,15.3900003433228,1.62378311157227,0.0,8.32320022583008,6.0,5.11999988555908,0.827004849910736,0.811611413955688,0.0,0.0,0.0,0.5,3.0,0.19245009124279,1.0,53.9656448364258,3.0,0.0,20.9089260101318,90.0,15.39,21.1624603271484,8.3232,3.0,27.1031150817871,1.0,5.12,0.0,1.9326856136322,0.0,26.4911079406738,1051.7412109375,0.0,0.0,0.0,2.90577626228333,22.2656688690186,12.0,0.0,0.0,3.3189857006073,0.0,1156.28894042969,0.0,20.0,0.126646891236305,0.0,19.0,1424.09289550781,34.0,0.0,1304.24255371094,52.3199996948242,0.0,489.030456542969,973.392944335938,0.0,0.0,0.0,0.0,0.295175641775131,18.6121044158936,0.185395404696465,15.9959239959717,-0.192517504096031,0.101118817925453,3.0,0.203614637255669,-0.101462237536907,135.721603393555,0.0606726258993149,836.376770019531,11.8500003814697,0.528586685657501,49.5789527893066,0.0,0.402615159749985,1.23880040645599,3.139,0.0,0.0,0.5,0.0,0.0,9.0,343.737701416016,1.0,0.0,0.0,10.4518070220947,521.055297851562,0.113679900765419,0.0,40.865894317627,25.5564041137695,6.0038890838623,0.0,0.0,0.562836349010468,3.99876475334167,0.0,1.0,0.0,208.016082763672,0.646886765956879,2.60123014450073,0.0,-315.321502685547,0.609130918979645,0.592703223228455,1.63279724121094,-24.0225467681885,0.984897911548615,2.58309173583984,0.393091142177582,20.0,2.19251728057861,0.0,0.0,0.202849388122559,0.0,114.773658752441,52.32,0.295127302408218,0.194654867053032,20.0,-173.979827880859,0.0698003470897675,0.0,3.10800004005432,3.0,0.886320114135742,5.24792766571045,-13.2545309066772,5.0,0.0,1.0,380.0,0.0598527938127518,0.0484449155628681,2.0,-0.307794183492661,11.0,0.0,76.6129,90.0,0.0,2.0,13.5017890930176,0.0,5.0,9.2708568572998
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,4.36065673828125,1.0,3.99640727043152,6.91675806045532,3.34855341911316,0.0,2.62088251113892,0.0,0.493825614452362,7.89644336700439,0.0,1.79927670955658,10.2016000747681,21.490255355835,2.70563793182373,0.0,146.080996513367,0.702221035957336,6.0,0.34432190656662,5.0,3.60853624343872,0.0,0.0,0.44476717710495,0.160743087530136,10.3947858810425,-0.345402747392654,3.96540641784668,0.0,1.0,0.0,-0.0517691858112812,4.29827976226807,0.181818181818182,0.0,0.0259728021919727,0.445908278226852,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.216244518756866,0.0,0.0,0.0,0.0,0.0,214.039993286133,0.55523282289505,10.0,0.0,0.431189507246017,6.0,1.0,-0.0983999967575073,0.0,0.0333363898098469,0.0,0.0,0.0,0.0,66.5367736816406,0.0,1.78999996185303,150.0,51.6719436645508,0.0310423951596022,0.0,3.99489331245422,14.0,2.0,0.0,9.09090900421143,4.63512086868286,0.0,4.13265323638916,2.0,2.21453285217285,0.82075822353363,0.636082768440247,0.0,0.0,0.0,0.400000005960464,3.0,0.20412415266037,0.0,12.2518453598022,1.0,0.0,13.6833953857422,50.0,9.09090909090909,12.9373016357422,4.13265306122449,0.0,16.4352073669434,0.0,2.21453287197232,0.0,1.48758697509766,0.0,16.8783874511719,433.404205322266,0.0,1.01626551151276,0.0,2.22699189186096,14.5417680740356,6.0,0.0,0.81649661064148,2.58764219284058,0.0,477.553131103516,0.0,11.0,0.391171395778656,0.0,11.0,597.202575683594,18.0,0.0,534.106994628906,43.3699989318848,0.0,335.7783203125,316.810821533203,0.0,0.0,0.0,0.0,0.21725906431675,10.8244485855103,0.0833333358168602,16.0169315338135,-0.0755610838532448,-0.0506919026374817,2.0,0.107038088142872,-0.027259599417448,38.2402267456055,0.091019794344902,268.835357666016,11.9989995956421,0.427006334066391,29.4612617492676,0.0,0.183339655399323,1.14394283294678,2.1266,0.0,0.5,0.5,0.0,0.0,4.0,192.206665039062,0.666666686534882,0.0,0.0,5.98135948181152,149.266204833984,0.0300277099013329,0.0,20.4935512542725,11.5401611328125,3.02847790718079,0.0,1.0,0.347062289714813,1.92895865440369,0.0,0.0,0.0,153.966430664062,0.409329682588577,1.28186655044556,0.0,-119.569137573242,0.500692009925842,0.345112711191177,0.780607521533966,-17.9211006164551,0.431488394737244,0.00968256033957005,0.127702206373215,11.0,1.0,0.0,0.0,0.0480379872024059,0.0,53.2990379333496,55.05,0.189124897122383,0.201315388083458,11.0,-41.3916206359863,0.214712738990784,0.0,2.23900008201599,0.0,0.96997231245041,4.45943164825439,-6.20380306243896,2.0,0.0,0.0,89.0,0.0277777779847383,0.0237628296017647,0.0,-0.371313691139221,4.0,0.0,41.816,50.0,0.0,0.0,8.26758480072021,0.0,2.0,5.25321865081787
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,4.40548419952393,0.0,4.95838022232056,7.04542303085327,3.509202003479,0.0,2.18823194503784,0.0,1.55224478244781,8.38725566864014,0.0,1.62847018241882,44.7650985717773,18.4490776062012,1.99841690063477,0.0,147.087996482849,0.95981514453888,6.0,0.396574229001999,7.0,3.33049559593201,0.0,0.0,0.438044458627701,0.237529680132866,47.2271690368652,-0.262320280075073,3.30192732810974,0.0,1.0,0.0,-0.0533590167760849,5.65685415267944,0.181818181818182,0.0,0.0333333350718021,0.344434589147568,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.111107930541039,0.0,0.0,0.0,0.0,0.0,214.039993286133,0.561955571174622,9.0,0.0,0.336523681879044,6.0,0.0,0.854900002479553,0.0,0.0296655111014843,0.0,0.0,0.0,1.0,63.7599868774414,0.0,1.78999996185303,160.0,38.1822853088379,0.0125792678445578,0.0,3.36587595939636,13.0,1.0,0.0,9.09090900421143,16.2666702270508,0.0,4.13265323638916,4.0,2.5,0.816325902938843,0.6910440325737,0.0,0.0,0.0,0.428571432828903,3.0,0.117851130664349,0.0,10.525465965271,3.0,0.0,13.9964895248413,50.0,9.09090909090909,12.8276100158691,4.13265306122449,1.0,16.3817768096924,0.0,2.5,0.0,1.49750399589539,0.0,15.4924955368042,452.202880859375,0.0,1.15470051765442,1.0,1.6887115240097,9.7445249557495,6.0,0.0,0.63245552778244,1.85322630405426,0.0,495.525665283203,1.0,11.0,0.283647537231445,0.0,11.0,615.223083496094,18.0,0.0,517.897277832031,32.6699981689453,0.0,289.612426757812,277.186370849609,0.0,0.0,0.0,0.0,0.115254864096642,10.4734487533569,0.0833333358168602,18.998405456543,-0.0475583486258984,0.0221574641764164,2.0,0.131445854902267,-0.023359015583992,41.7381591796875,-0.023189190775156,201.71435546875,11.8500003814697,0.564076840877533,27.9659481048584,1.0,0.277829885482788,1.24304437637329,1.9433,1.0,0.0,0.0,0.0,0.0,4.0,189.288879394531,0.75,0.0,0.0,5.99004125595093,113.354499816895,0.140206709504128,0.0,20.5465507507324,9.9925184249878,3.06374406814575,0.0,0.0,0.422969400882721,2.08167314529419,0.0,0.0,0.0,147.550720214844,0.37721773982048,1.32276964187622,0.0,-88.3598556518555,0.567859649658203,0.314856290817261,0.703969180583954,-17.9734306335449,0.409326761960983,0.730854034423828,0.162500277161598,11.0,0.333333343267441,0.0,0.0,0.048956498503685,0.0,49.7009239196777,32.67,0.123638525605202,0.205658629536629,11.0,-29.7630977630615,0.0886262655258179,0.0,0.526000022888184,0.0,0.859793305397034,4.45943164825439,-6.05416297912598,2.0,0.0,0.0,113.0,0.0277777779847383,0.0229216124862432,0.0,-0.206320092082024,6.0,0.0,40.598,50.0,0.0,0.0,8.26758480072021,0.0,2.0,5.23638200759888
-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%29,27.8768310546875,0.0,75.650016784668,80.4299926757812,20.5421104431152,0.0,17.1729431152344,0.0,0.011480906046927,12.9101572036743,2.0,14.6905727386475,214.381393432617,661.707824707031,4.07704019546509,0.0,820.647989273071,10.4820117950439,24.0,8.99185466766357,27.0,6.27501201629639,2.0,0.0,0.582355678081512,2.72568845748901,317.021514892578,-3.03012275695801,14.0841579437256,0.129261121153831,0.0,0.0,-0.104413613677025,38.9521408081055,0.147540983606557,0.0,0.50225442647934,0.0580011978745461,26.0,8.0,0.0,0.0402007550001144,0.0,0.0,0.0,0.309356987476349,4.0,0.0,0.0,0.0,0.0,4145.240234375,0.417644292116165,56.0,4.0,2.17309355735779,24.0,0.0,-3.44420003890991,0.0,0.0501553639769554,0.0,0.0,0.0,0.0,607.118530273438,0.0,2.33999991416931,16298.0,3158.96899414062,0.00873977039009333,0.0,72.9095306396484,104.0,10.0,0.0,45.5253982543945,1.14283680915833,0.0,17.40234375,3.0,10.3834991455078,0.907531678676605,8.41408634185791,0.0,0.0,1.15470051765442,0.481481492519379,16.0,2.30637145042419,0.0,364.471466064453,20.0,0.524377405643463,93.5135040283203,314.0,45.5253963988175,100.737205505371,17.40234375,20.0,126.62434387207,4.0,10.3834990593926,0.0,13.3479280471802,4.0,136.310974121094,4985.09033203125,6.0,0.0,0.0,19.8298664093018,149.746063232422,24.0,1.29482793807983,0.0,29.8652935028076,0.0,5991.9560546875,0.0,61.0,0.050690546631813,0.0,56.0,9014.8896484375,80.0,0.0,9727.431640625,385.959991455078,0.0,888.662353515625,9141.396484375,0.0,0.0,0.0,0.0,1.23233139514923,54.0569686889648,0.368499606847763,31.9753112792969,-0.46342945098877,0.0164154507219791,12.0,0.840221405029297,-0.176460549235344,-198.589874267578,-0.164927661418915,6273.43408203125,11.9989995956421,0.382613986730576,186.361328125,2.0,0.455427259206772,1.26985156536102,5.75040000000001,0.0,8.25507259368896,0.0,0.0,0.0,12.0,503.546997070312,0.928571403026581,0.0,0.0,29.471809387207,2620.06396484375,0.262939184904099,0.0,101.751029968262,60.4715118408203,18.3541851043701,0.0476190485060215,0.0,4.51727199554443,14.9883308410645,0.868474066257477,6.0,2.0,702.136901855469,5.56634616851807,10.0272760391235,0.0,-3653.3701171875,0.577880620956421,6.85058641433716,6.92884492874146,-125.889808654785,4.94587659835815,11.8625135421753,3.09932851791382,61.0,22.3068714141846,0.0,0.0,2.0746283531189,0.0,846.555114746094,397.28,0.315759271383286,0.0571013428270817,61.0,-4404.8095703125,0.702939689159393,0.0,-2.98799991607666,0.0,0.737060844898224,6.80735492706299,-151.783309936523,9.0,0.0,8.0,2568.0,0.133306607604027,0.261664479970932,2.0,-0.302792757749557,26.0,0.0,195.8148,314.0,0.0,6.0,41.1202278137207,0.0,9.0,25.9287281036377
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,1.73205077648163,0.0,2.05198359489441,3.09703397750854,0.0,0.0,0.0,0.0,11.1671447753906,7.54611110687256,1.0,0.0,17.391300201416,5.27983713150024,1.03287589550018,0.0,72.0920009613037,0.0,0.0,0.0,2.0,5.29424524307251,0.0,0.0,0.427677810192108,0.193649172782898,56.3719520568848,-0.28995943069458,0.0,0.0,0.0,0.0,-0.0839777737855911,0.0,0.0,1.0,0.0,0.418331414461136,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.287396043539047,0.0,0.0,0.0,0.0,0.0,37.0299987792969,0.572322189807892,3.0,0.0,0.388026267290115,0.0,0.0,0.552799999713898,0.0,0.0801860615611076,0.0,0.0,0.0,0.0,41.0550003051758,0.0,1.24000000953674,9.0,27.8347015380859,0.00393096031621099,0.0,5.75207233428955,0.0,0.0,0.0,4.0,14.6741647720337,0.0,1.33333337306976,4.0,,0.850706696510315,0.577350258827209,0.0,0.0,0.0,0.5,3.0,0.0,0.0,2.15700054168701,3.0,0.0,10.847728729248,12.0,4.0,5.00215578079224,1.33333333333333,2.0,7.58691644668579,3.0,0.0,0.0,0.0,0.0,0.0,154.223831176758,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,128.027679443359,0.0,3.0,0.333504885435104,0.0,4.0,97.3420104980469,8.0,0.0,0.0,88.6699981689453,0.0,211.460205078125,0.0,0.0,0.0,0.0,0.0,0.0638763979077339,5.99282789230347,0.0,31.972677230835,-0.043231438845396,0.0112932361662388,0.0,0.0,0.0,38.7404174804688,0.0,181.586380004883,11.9993934631348,0.593294978141785,43.9683532714844,0.0,0.246923118829727,1.49249172210693,-0.1903,0.0,0.0,0.0,0.0,0.0,0.0,153.286285400391,1.0,0.0,0.0,2.91899108886719,103.925910949707,0.210474923253059,0.0,9.52717208862305,21.4764060974121,1.20949554443359,0.5,0.0,0.0,0.867046117782593,0.0,1.0,0.0,114.545867919922,0.0,0.0,0.0,-77.6604614257812,0.611800789833069,0.0,0.0,-22.4919490814209,0.0,0.305587828159332,0.0,3.0,0.0,0.0,1.0,0.0,0.0,30.6790676116943,88.67,0.169874057173729,0.278585582971573,3.0,-20.7999687194824,0.0121743176132441,0.0,0.0670000016689301,0.0,0.789525091648102,3.0,-6.02406740188599,0.0,0.0,2.0,9.0,0.0,0.0,0.0,-0.284092932939529,1.0,0.0,20.9001,12.0,1.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163
-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%29,20.5013065338135,1.0,22.6819629669189,30.2816772460938,18.2210941314697,0.0,16.7177753448486,0.0,0.0,12.2737798690796,0.0,14.5919456481934,162.10270690918,516.587951660156,4.88744592666626,0.0,614.28598690033,11.1564846038818,14.0,8.49704551696777,16.0,5.73564863204956,0.0,2.0,0.324302464723587,2.64480781555176,121.929382324219,-1.14149117469788,7.6308388710022,0.0499225407838821,5.0,0.0,-0.0490759201347828,28.9527835845947,0.102040816326531,0.0,0.67340749502182,0.0998104065656662,7.0,0.0,3.72748470306396,0.04542126506567,0.0,0.522757947444916,6.0,0.30135914683342,0.0,0.0,0.0,4.0,0.0,5590.10986328125,0.675697505474091,18.0,2.0,2.3783438205719,10.0,0.0,-1.78890001773834,0.0,0.0316364467144012,0.0,5.0,0.0,2.0,522.303527832031,4.0,3.76999998092651,5950.0,1838.42224121094,0.089568018913269,7.0,24.4544715881348,92.0,2.0,0.0,31.5918369293213,2.2285099029541,0.0,11.3126106262207,4.0,4.74542760848999,0.937373518943787,4.4553074836731,0.0,0.0,0.201184466481209,0.5,8.0,1.82215714454651,4.0,185.632537841797,8.0,0.218842089176178,91.9303741455078,256.0,31.5918367346939,58.8056373596191,11.3126101586284,9.0,100.655982971191,4.0,4.74542758279783,1.52091085910797,11.4404754638672,0.0,121.302955627441,3885.44921875,4.0,6.61270570755005,0.0,20.5324516296387,128.101608276367,16.0,0.125,11.9409484863281,33.6445198059082,0.0,4889.06689453125,1.01408660411835,49.0,0.161399438977242,2.26899552345276,43.0,7785.2255859375,80.0,0.0,8649.98828125,,0.0,757.265808105469,8510.697265625,0.0,0.0,0.255344122648239,0.5,0.999346673488617,53.4906578063965,0.824619114398956,78.9183349609375,-0.656767308712006,0.185972929000854,3.0,1.92423570156097,0.133059337735176,308.944854736328,-0.373438566923141,3094.6220703125,11.9942388534546,0.46204349398613,70.9619216918945,1.0,0.311774402856827,1.23570513725281,4.06100000000001,1.0,1.11716175079346,1.20855021476746,5.0,0.0,6.0,594.070007324219,1.0,2.0,1.0,26.8111610412598,2091.02856445312,0.138682946562767,5.0,93.5513381958008,27.8146114349365,16.4820861816406,0.0,0.0,5.40085411071777,14.5164222717285,0.0,3.0,1.0,285.125183105469,8.13368034362793,10.773530960083,0.0,-1003.59356689453,0.472302496433258,11.3020391464233,8.57826042175293,-43.1473121643066,6.48230361938477,3.20016312599182,4.60460233688354,49.0,21.7924346923828,0.0,1.0,3.04523873329163,6.97863531112671,250.680679321289,122.9,0.285049259662628,0.0746941119432449,49.0,-882.354675292969,2.71226978302002,0.0,3.38199996948242,3.0,0.861317038536072,6.42626476287842,-37.9349098205566,5.0,0.150193259119987,3.0,1223.0,0.379350036382675,0.698858499526978,0.0,-0.351846218109131,15.0,1.0,160.3826,256.0,0.0,5.0,30.5846939086914,2.0,5.0,20.3685703277588
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,5.62176561355591,0.0,6.11728429794312,8.36440563201904,4.52305269241333,0.0,3.51516914367676,0.0,1.87587070465088,9.28291416168213,0.0,2.05578207969666,12.2983999252319,30.906587600708,1.28646373748779,1.0,192.154997825623,1.59731233119965,5.0,0.848921060562134,7.0,3.41803908348083,0.0,0.0,0.477977842092514,0.213447719812393,32.8594245910645,-0.48556250333786,2.14426136016846,0.0,0.0,0.0,-0.0654273629188538,5.8319354057312,0.142857142857143,0.0,0.0239986199885607,0.29363676905632,3.0,0.0,0.0,0.0,0.0,0.0,1.0,0.406623691320419,0.0,0.0,0.0,0.0,1.0,328.059997558594,0.522022187709808,8.0,0.0,0.530305743217468,10.0,1.0,0.389899998903275,0.0,0.0364881902933121,0.0,1.0,0.0,0.0,87.2044143676758,1.0,1.57000005245209,250.0,88.5881958007812,0.114850655198097,1.0,6.0953950881958,14.0,2.0,0.0,9.55102062225342,3.51986503601074,0.0,4.02216053009033,3.0,2.08333325386047,0.906242251396179,0.833333313465118,0.0,0.0,0.0,0.428571432828903,3.0,0.25,2.0,14.9821300506592,3.0,0.0,22.1711368560791,66.0,9.55102040816327,19.6092414855957,4.02216066481994,1.0,26.2702007293701,0.0,2.08333333333333,0.0,1.93999695777893,0.0,19.2670211791992,692.462463378906,0.0,0.0,0.0,2.45438528060913,19.3852005004883,5.0,0.0,0.0,2.66758871078491,0.0,791.564575195312,0.200000002980232,14.0,0.153802171349525,0.0,13.0,1050.73413085938,21.0,0.0,698.206665039062,100.089996337891,0.0,375.859527587891,632.132629394531,0.0,0.0,0.262188702821732,0.0,0.292477875947952,14.8576555252075,0.219416096806526,31.9720726013184,-0.1414924710989,-0.0745581761002541,2.0,0.389442652463913,0.140568628907204,18.0017509460449,-0.0615615732967854,415.20458984375,11.9885187149048,0.453599065542221,41.6548156738281,0.0,0.298510372638702,1.35987997055054,2.8345,0.0,0.5,0.666666686534882,0.0,0.0,2.0,213.3603515625,0.75,0.0,0.0,7.15331792831421,216.746002197266,0.0803961306810379,2.0,25.160343170166,14.9134149551392,4.34238147735596,0.0,1.0,0.440346926450729,2.9873628616333,0.0,0.0,1.0,195.358596801758,0.597615480422974,2.04299592971802,0.0,-198.458587646484,0.499657303094864,0.494655221700668,1.43887102603912,-26.7414016723633,0.649422585964203,0.152022004127502,0.391107171773911,14.0,1.65096366405487,0.0,0.0,0.201531767845154,0.0,79.8467636108398,100.09,0.277896583080292,0.231196448206902,14.0,-81.1137847900391,0.9606574177742,0.0,1.74300003051758,0.0,0.919603884220123,4.70043992996216,-10.9297180175781,2.0,0.125307783484459,1.0,152.0,0.0778684094548225,0.0824442580342293,0.0,-0.332719027996063,6.0,0.0,48.638,66.0,0.0,0.0,9.25914859771729,0.0,2.0,6.2708568572998
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,3.72218799591064,0.0,2.66390061378479,4.33285188674927,2.80838751792908,0.0,2.24152088165283,0.0,14.5519676208496,6.86338949203491,0.0,1.13403356075287,26.4381008148193,9.53060245513916,1.53529667854309,0.0,126.05099773407,0.300349175930023,0.0,0.0680413842201233,5.0,3.16333985328674,0.0,0.0,0.482072830200195,0.182246178388596,151.115341186523,-0.468877822160721,0.0,0.0,0.0,0.0,-0.106661461293697,1.41421353816986,0.111111111111111,0.0,0.0129099441692233,0.356599539518356,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.16734117269516,0.0,0.0,0.0,0.0,0.0,72.0599975585938,0.517927169799805,8.0,1.0,0.503750801086426,0.0,0.0,-0.648500025272369,0.0,0.0730818659067154,0.0,0.0,0.0,1.0,61.6391792297363,1.0,1.12999999523163,85.0,59.9520301818848,0.0308467857539654,1.0,8.69756698608398,9.0,2.0,0.0,7.11111116409302,13.3748598098755,0.0,2.72222232818604,2.0,1.4693877696991,0.488107442855835,0.6910440325737,0.0,0.0,0.0,0.400000005960464,6.0,0.117851130664349,1.0,4.65111970901489,6.0,0.0,12.4033708572388,42.0,7.11111111111111,11.2423791885376,2.72222222222222,4.0,15.5706853866577,1.0,1.46938775510204,0.0,1.35015892982483,0.0,12.2935647964478,277.480987548828,1.0,0.0,0.0,2.03815960884094,7.98796224594116,0.0,0.333333343267441,0.0,1.85018289089203,0.0,309.458099365234,1.41421353816986,9.0,0.354338616132736,0.0,9.0,400.168212890625,12.0,,231.914138793945,82.3300018310547,0.0,193.864791870117,91.9251861572266,0.0,0.0,0.096225045621395,0.0,0.343413174152374,7.17562103271484,0.260491460561752,16.0061416625977,-0.219208955764771,0.187467262148857,0.0,0.300349175930023,-0.225979670882225,12.3690395355225,0.0636641085147858,335.537536621094,11.9888429641724,0.48362872004509,62.0078735351562,2.0,0.211110949516296,1.13353335857391,-0.5666,0.0,0.696238338947296,0.0,0.0,0.0,0.0,178.674575805664,0.666666686534882,1.0,0.0,4.31245756149292,173.78401184082,0.43804070353508,1.0,12.9863786697388,25.2117900848389,2.15090656280518,0.0,0.0,0.259228616952896,1.44990408420563,0.0,2.0,0.0,166.305541992188,0.261830419301987,0.835255920886993,0.0,-161.753524780273,0.482563495635986,0.138123199343681,0.468852669000626,-36.796085357666,0.151495426893234,0.420552253723145,0.0234473999589682,9.0,0.5,0.0,0.0,0.00263523147441447,0.0,57.3721046447754,82.33,0.413482546806335,0.356762915849686,9.0,-55.8017501831055,0.133654549717903,0.0,-0.976999998092651,0.0,0.561959266662598,4.16992521286011,-12.6939182281494,1.0,0.0353553406894207,1.0,66.0,0.0460565350949764,0.0264359842985868,0.0,-0.346874892711639,4.0,,22.9322,42.0,0.0,0.0,6.85337114334106,0.0,1.0,4.23638200759888
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,3.61939096450806,0.0,2.25648140907288,5.56206846237183,2.80209517478943,0.0,1.94894134998322,0.0,1.51315593719482,7.60989952087402,0.0,1.35517168045044,32.6394996643066,21.2640895843506,2.10051965713501,0.0,128.089997291565,0.942031562328339,0.0,0.654647946357727,6.0,3.34996628761292,0.0,0.0,0.138475462794304,0.100000001490116,0.0,-0.0729067549109459,10.324803352356,0.0,0.0,0.0,-0.0169452726840973,0.0,0.1,0.0,0.0,0.309441804885864,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.518154442310333,0.0,0.0,0.0,0.0,0.0,486.029998779297,0.861524522304535,3.0,0.0,0.453589081764221,0.0,0.0,-1.53059995174408,0.0,0.02741370908916,0.0,0.0,0.0,1.0,111.728912353516,0.0,1.89999997615814,121.0,58.8248100280762,0.216658115386963,2.0,3.55521368980408,12.0,1.0,0.0,8.10000038146973,0.10936576128006,0.0,4.76033067703247,2.0,3.11111116409302,0.399571418762207,0.20412415266037,0.0,0.0,0.0,0.333333343267441,3.0,0.0,7.0,9.9902629852295,3.0,0.0,11.4944448471069,42.0,8.1,11.2458248138428,4.7603305785124,1.0,12.218207359314,0.0,3.11111111111111,0.0,0.492799282073975,0.0,13.3289251327515,463.296020507812,0.0,0.0,0.0,0.594861328601837,9.16273975372314,0.0,0.0,0.0,0.492799282073975,0.0,481.966888427734,1.0,10.0,0.377650827169418,0.0,10.0,527.062805175781,24.0,,549.447387695312,32.6699981689453,0.0,360.121429443359,335.505828857422,0.0,0.0,0.0,0.0,0.0583857260644436,16.9228973388672,0.0,15.9949178695679,-0.0322740711271763,0.0289620198309422,0.0,0.0,-0.0211227033287287,260.385467529297,-0.00434265425428748,189.602432250977,11.8999996185303,0.519878208637238,15.9746198654175,1.0,0.0542682893574238,1.56097555160522,1.8718,0.0,0.0,0.0,3.0,0.0,0.0,310.253448486328,0.5,0.0,0.0,6.25242280960083,163.347152709961,0.0,1.0,24.6571025848389,9.87226390838623,4.01502990722656,0.0,0.0,0.182246178388596,2.80307960510254,0.0,0.0,0.0,49.8679809570312,0.207735031843185,1.94792556762695,0.0,-26.2552852630615,0.522942900657654,0.182246178388596,1.31241810321808,-6.10235595703125,0.882076680660248,2.34273624420166,0.591235756874084,10.0,0.0,0.0,0.0,0.39509528875351,0.0,17.9585285186768,32.67,0.097317636013031,0.0853937044739723,10.0,-9.45509052276611,1.20506715774536,0.0,1.74500000476837,0.0,1.0,4.32192802429199,-2.19758915901184,1.0,0.0,0.0,92.0,0.0,0.0,0.0,-0.1629988104105,5.0,,38.2332,42.0,0.0,0.0,7.23420429229736,0.0,1.0,4.93185186386108
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,2.91421365737915,0.0,1.33511650562286,2.37712454795837,1.06066012382507,0.0,0.0,0.0,0.0,3.64201831817627,0.0,0.0,12.0193004608154,4.39995002746582,0.551929354667664,0.0,100.013996124268,0.0,0.0,0.0,3.0,2.44442057609558,0.0,1.0,0.694538116455078,0.178520336747169,44.4199600219727,-0.517055988311768,0.0,0.0190900880843401,0.0,0.0,-0.129508286714554,0.0,0.2,0.0,0.0,0.322975814342499,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.485581278800964,0.0,0.0,0.0,0.0,0.0,19.0400009155273,0.305461883544922,0.0,0.0,0.227404221892357,0.0,0.0,1.58940005302429,0.0,0.0334696136415005,0.0,0.0,0.0,0.0,19.2368125915527,0.0,1.24000000953674,28.0,14.3210420608521,0.20616452395916,2.0,2.10778737068176,3.0,0.0,0.0,6.0,14.3465728759766,0.0,1.63265311717987,6.0,5.33333349227905,0.503897547721863,1.56066012382507,0.0,0.0,0.353553384542465,0.333333343267441,0.0,0.0,1.0,1.66169106960297,0.0,0.0,12.0081768035889,24.0,6.0,7.32714033126831,1.63265306122449,0.0,13.83327293396,0.0,5.33333333333333,0.0,1.06066012382507,0.0,7.50613260269165,50.2172050476074,0.0,0.0,4.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,48.1998252868652,0.0,5.0,0.232183590531349,0.0,6.0,53.7982864379883,8.0,0.0,18.4236164093018,0.0,0.0,206.530532836914,0.0,0.0,0.0,0.0,0.0,0.407212108373642,6.99841403961182,0.0,19.0020332336426,-0.154796242713928,-0.161664739251137,0.0,0.0,0.112854935228825,-97.6388702392578,0.0,186.822662353516,11.9978256225586,0.541836142539978,40.8993835449219,0.0,0.171238914132118,1.92807650566101,1.5182,4.0,0.0,0.0,0.0,0.0,0.0,76.6558074951172,0.5,0.0,0.0,2.71896457672119,57.0671997070312,0.177006870508194,0.0,7.08158588409424,8.39921569824219,1.1877613067627,0.0,0.0,0.0572702661156654,0.748808205127716,0.0,0.0,0.0,174.294677734375,0.00721537554636598,0.151522874832153,0.0,-129.755447387695,0.900659024715424,0.0,0.0,-32.5001678466797,0.0,2.52619242668152,0.0,5.0,0.0,0.0,0.0,0.0,0.0,43.7393341064453,0.0,0.436948537826538,0.560049712657928,5.0,-32.5621948242188,0.490078747272491,0.0,2.26300001144409,2.0,0.822993159294128,3.58496260643005,-8.15593242645264,1.0,0.0,0.0,24.0,0.0,0.0,0.0,-0.240485608577728,2.0,0.0,12.03,24.0,0.0,0.0,5.207106590271,0.0,1.0,2.56066012382507
-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%2C1-2H3,7.71898174285889,2.0,8.28893184661865,13.7844562530518,6.43131732940674,0.0,4.75330495834351,0.0,2.62247085571289,9.92890167236328,1.0,3.89058780670166,86.6268005371094,121.005378723145,3.70234704017639,0.0,238.180994033813,2.49775695800781,12.0,1.51360106468201,11.0,4.87375020980835,0.0,0.0,0.227620288729668,0.402750372886658,49.398853302002,-0.319540560245514,10.7442169189453,0.0,2.0,0.0,-0.0338082909584045,15.9827899932861,0.2,0.0,0.0196418557316065,0.248343825340271,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.450294077396393,0.0,0.0,0.0,0.0,0.0,1027.03002929688,0.772379696369171,17.0,0.0,1.08429110050201,12.0,0.0,0.689499974250793,0.0,0.0509343855082989,0.0,0.0,0.0,0.0,257.214691162109,0.0,2.89000010490417,774.0,361.086120605469,0.130086913704872,0.0,16.9619579315186,26.0,0.0,0.0,15.3900003433228,4.73153591156006,0.0,7.69526624679565,2.0,4.5,0.679705321788788,1.03025674819946,0.0,0.200000002980232,0.0,0.454545468091965,3.0,0.0833333358168602,0.0,52.190990447998,3.0,0.0,20.9089260101318,92.0,15.39,21.4945526123047,7.69526627218935,1.0,27.660737991333,1.0,4.5,0.142857149243355,2.27757239341736,0.0,27.9928302764893,1146.36572265625,0.0,3.31477332115173,0.0,3.03219175338745,21.4945526123047,12.0,0.0,2.15939807891846,3.80089616775513,0.0,1287.86193847656,0.0,20.0,0.268588542938232,0.0,19.0,1671.85388183594,36.0,0.0,1610.79870605469,44.4799995422363,0.0,527.676391601562,1227.54162597656,0.0,0.0,0.0,0.0,0.316135227680206,21.756519317627,0.151374712586403,15.9959239959717,-0.174412310123444,0.00921253487467766,5.0,0.286596477031708,-0.00545046851038933,314.3671875,-0.0432386286556721,810.116516113281,11.8500003814697,0.375478267669678,48.9029006958008,0.0,0.200993403792381,1.30713403224945,3.4564,0.0,0.0,0.0,0.0,0.0,7.0,445.721221923828,0.833333313465118,0.0,0.0,11.0899991989136,625.717529296875,0.0856020972132683,0.0,42.1994819641113,29.392972946167,5.98350477218628,0.0,0.0,0.752023577690125,4.10788059234619,0.0,0.0,0.0,131.354034423828,0.850901424884796,2.82867765426636,0.0,-184.398956298828,0.481361627578735,0.858596801757812,1.76278209686279,-19.5099277496338,1.17620265483856,0.475410252809525,0.594694674015045,20.0,2.779865026474,0.0,0.0,0.31417578458786,0.0,75.8011627197266,44.48,0.102096647024155,0.0884008780121803,20.0,-106.412071228027,1.793177485466,0.0,2.06800007820129,2.0,0.914397895336151,5.24792766571045,-11.258695602417,4.0,0.0,1.0,339.0,0.0518340393900871,0.0656057596206665,2.0,-0.349384069442749,10.0,0.0,79.3284,92.0,0.0,2.0,13.6649255752563,0.0,4.0,9.223876953125
-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%2C1H3,7.98535537719727,0.0,9.7742338180542,12.7824401855469,7.46243953704834,0.0,6.25888252258301,0.0,0.829330027103424,10.663480758667,1.0,5.26281070709229,75.5550003051758,48.3023948669434,2.80586338043213,0.0,226.169994354248,3.4858717918396,12.0,2.42994666099548,8.0,5.59734344482422,0.0,0.0,0.40111842751503,0.597574770450592,94.4687042236328,-0.512269198894501,5.15518665313721,0.0,1.0,0.0,-0.0684338063001633,15.9953508377075,0.0,0.0,0.155536323785782,0.236165687441826,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.282237976789474,0.0,0.0,0.0,0.0,0.0,655.030029296875,0.598881602287292,17.0,0.0,0.764833033084869,12.0,0.0,0.746500015258789,0.0,0.0367095209658146,0.0,0.0,0.0,0.0,137.15608215332,0.0,2.77999997138977,519.0,175.162353515625,0.0158297754824162,1.0,8.40722846984863,35.0,2.0,0.0,13.0050001144409,6.94869804382324,0.0,4.83555555343628,0.0,1.98347103595734,0.765784978866577,1.33241188526154,0.0,0.0,0.0,0.5,3.0,0.601001560688019,0.0,29.9706611633301,3.0,0.0,19.9089260101318,100.0,13.005,20.8303699493408,4.83555555555556,3.0,31.660737991333,1.0,1.98347107438017,0.0,3.985595703125,0.0,38.321475982666,1291.48315429688,0.0,1.22054314613342,0.0,6.73738718032837,34.3729400634766,12.0,0.0,2.41710042953491,10.8864765167236,0.0,1571.24890136719,0.0,20.0,0.219509214162827,0.0,18.0,2338.84375,29.0,0.0,2515.92114257812,60.1599998474121,0.0,384.092041015625,1942.91186523438,0.0,0.0,0.0,0.0,0.26698899269104,13.2812767028809,0.175925925374031,15.9959230422974,-0.0760945007205009,0.00300748273730278,6.0,0.445511013269424,-0.0419346615672112,94.6416931152344,-0.118898771703243,611.171020507812,11.9933423995972,0.516142010688782,50.3174667358398,0.0,0.323495775461197,1.34799027442932,2.3526,0.0,0.200000002980232,0.0,0.0,0.0,6.0,286.601226806641,1.0,0.0,0.0,9.85794830322266,366.01904296875,0.197401702404022,0.0,36.4387245178223,17.5677356719971,5.68495750427246,0.0,0.0,1.38155233860016,4.42252826690674,0.0,2.0,0.0,191.959518432617,1.8607474565506,3.35151839256287,0.0,-245.151931762695,0.549610257148743,2.42774963378906,2.3164176940918,-32.7497329711914,1.65098083019257,0.557262241840363,0.93836784362793,20.0,13.8563365936279,0.0,0.0,0.546919941902161,0.0,91.8642959594727,60.16,0.19644983112812,0.153319329023361,20.0,-117.320091247559,0.20234315097332,0.0,0.479000002145767,0.0,0.802598297595978,5.16992521286011,-15.6727361679077,0.0,0.0,1.0,237.0,0.0642361119389534,0.129106134176254,0.0,-0.33505579829216,7.0,0.0,68.8984,100.0,0.0,5.0,12.861442565918,0.0,0.0,8.6090612411499
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,6.06371450424194,0.0,7.40092277526855,9.83478164672852,4.62058019638062,0.0,3.81836342811584,0.0,0.570759534835815,10.1340761184692,0.0,3.00894069671631,68.9038009643555,27.8478412628174,2.43384695053101,0.0,215.037994384766,1.68282890319824,12.0,1.07964336872101,7.0,6.30665922164917,0.0,0.0,0.613397419452667,0.544631123542786,0.0,-0.400785267353058,9.63434886932373,0.0,0.0,0.0,-0.0554409734904766,13.6529321670532,0.0666666666666667,0.0,0.0277777779847383,0.199553295969963,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.530432462692261,0.0,0.0,0.0,0.0,0.0,347.019989013672,0.386602580547333,12.0,0.0,0.252600699663162,12.0,0.0,3.15300011634827,0.0,0.0247192140668631,0.0,0.0,0.0,0.0,71.4530715942383,0.0,2.55999994277954,301.0,46.6864356994629,1.26604425076948e-06,0.0,4.56868076324463,18.0,0.0,0.0,10.5155553817749,14.2301387786865,0.0,4.67999982833862,0.0,2.75,0.726386487483978,0.910683631896973,0.0,0.0,0.0,0.428571432828903,0.0,0.0833333358168602,0.0,18.0128364562988,0.0,0.0,29.4255065917969,70.0,10.5155555555556,18.9034748077393,4.68,0.0,27.8069496154785,0.0,2.75,0.0,1.64113855361938,0.0,25.8069496154785,974.025573730469,0.0,0.0,0.0,2.49206042289734,21.8069496154785,12.0,0.0,0.0,3.3854022026062,0.0,1103.66284179688,0.0,15.0,0.247473403811455,0.0,14.0,1437.95703125,22.0,0.0,1291.89636230469,0.0,0.0,429.910522460938,955.37353515625,0.0,2.0,0.0,0.0,0.0506796278059483,9.58565616607666,0.16666667163372,34.970157623291,-0.0164571460336447,-0.0081827798858285,4.0,0.262891709804535,-2.13390758290188e-05,-97.5014877319336,0.00299776485189795,280.897521972656,11.9985237121582,0.534995496273041,34.4617080688477,0.0,0.314393997192383,1.6270512342453,4.6604,2.0,0.0,0.0,0.0,0.0,8.0,166.204513549805,0.75,0.0,0.0,8.88658905029297,108.595703125,0.0,0.0,30.8143444061279,10.6270503997803,5.02662801742554,0.0,0.0,0.779208600521088,3.89356637001038,0.0,0.0,0.0,263.705993652344,0.995973110198975,2.45276260375977,0.0,-172.301803588867,0.561623275279999,1.15062117576599,1.7166610956192,-23.8346576690674,1.14081823825836,9.94140911102295,0.560696184635162,15.0,2.52506470680237,0.0,0.0,0.304798096418381,0.0,113.369987487793,0.0,0.121443696320057,0.11203046143055,15.0,-74.0743637084961,1.24512689581024e-05,0.0,2.96199989318848,0.0,1.0,4.80735492706299,-10.2467699050903,1.0,0.0,0.0,166.0,0.0555555559694767,0.0907718539237976,0.0,-0.178489103913307,6.0,0.0,61.898,70.0,0.0,2.0,9.96625518798828,0.0,1.0,6.75402021408081
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,2.8205931186676,0.0,3.00322437286377,5.62014770507812,1.99156379699707,0.0,1.23148417472839,0.0,1.19242298603058,8.0707540512085,0.0,0.0,32.8469009399414,19.3915576934814,1.79344749450684,0.0,102.071997642517,0.0,0.0,0.0,4.0,4.32838153839111,0.0,0.0,0.171168550848961,0.203090488910675,42.9093627929688,-0.107925593852997,0.5,0.0,3.0,0.0,-0.0379617661237717,1.0,0.428571428571429,0.0,0.0456435456871986,0.445871531963348,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.562934100627899,0.0,0.0,0.0,0.0,0.0,344.019989013672,0.828831434249878,3.0,0.0,0.522596776485443,0.0,0.0,0.0804999992251396,0.0,0.026158208027482,0.0,0.0,0.0,1.0,91.5005874633789,1.0,1.89999997615814,67.0,57.6931610107422,0.146522060036659,5.0,2.88779020309448,8.0,1.0,0.0,8.0,16.9390182495117,0.0,3.9375,8.0,2.8125,0.788647055625916,0.5,0.0,0.0,0.0,0.5,2.0,0.16666667163372,2.0,9.33606719970703,2.0,0.0,9.13445663452148,30.0,8.0,7.83064794540405,3.9375,2.0,9.38411331176758,0.0,2.8125,0.75,1.13807117938995,0.0,8.66418361663818,315.930816650391,0.0,2.88449907302856,0.0,1.30473780632019,5.66418409347534,0.0,0.0,1.44224953651428,0.333333343267441,0.0,309.743591308594,0.0,7.0,0.31911039352417,0.0,8.0,333.918701171875,21.0,0.0,285.646087646484,20.3099994659424,0.0,289.351226806641,135.735977172852,0.0,0.0,0.0,0.0,0.195098370313644,17.1496906280518,0.0,16.0059261322021,-0.119906604290009,0.0476569049060345,0.0,0.0,-0.0183780789375305,218.51545715332,-0.00692140683531761,209.49772644043,11.9886980056763,0.449117839336395,21.3045406341553,0.0,0.150775671005249,1.51829218864441,0.8747,0.0,0.0,0.0,0.0,0.0,0.0,275.388031005859,1.0,0.0,0.0,5.76967525482178,173.638305664062,0.129143700003624,0.0,21.1303081512451,8.69134140014648,2.97440004348755,0.0,0.0,0.51015317440033,1.6913081407547,0.0,1.0,0.0,56.8725624084473,0.55579674243927,1.20876860618591,0.0,-35.8594207763672,0.50624030828476,0.0912870913743973,0.668933987617493,-12.6131992340088,0.0,0.00648025004193187,0.0,7.0,0.0,0.0,0.0,0.0,0.0,18.8965110778809,20.31,0.278118669986725,0.315970867872238,7.0,-11.9146718978882,0.823475539684296,0.0,0.698000013828278,2.0,0.870856285095215,4.0,-4.19086885452271,3.0,0.0,0.0,43.0,0.0,0.0,0.0,-0.359999865293503,3.0,0.0,33.602,30.0,0.0,0.0,6.56891393661499,0.0,3.0,3.71874403953552
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,1.35355341434479,0.0,2.79467725753784,3.56348252296448,0.70710676908493,0.0,0.353553384542465,0.0,14.4515542984009,5.54275465011597,0.0,0.0,18.0569000244141,5.71204471588135,0.768805027008057,0.0,68.0309982299805,0.0,0.0,0.0,4.0,3.27396249771118,0.0,0.0,0.297832548618317,0.0,126.978248596191,-0.198418349027634,2.38110160827637,0.0,0.0,0.0,-0.0975498482584953,0.0,0.25,0.0,0.0,0.552758157253265,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.414571613073349,0.0,0.0,0.0,0.0,0.0,44.0200004577637,0.702167451381683,5.0,1.0,0.4677894115448,0.0,0.0,-0.468600004911423,0.0,0.0816201269626617,0.0,0.0,0.0,0.0,54.0675354003906,2.0,1.57000005245209,20.0,36.0202140808105,2.66947997040745e-09,0.0,6.28482437133789,2.0,1.0,0.0,5.0,19.220890045166,0.0,4.0,5.0,4.0,0.699970722198486,0.0,0.0,0.0,0.0,0.5,2.0,0.0,0.0,2.14856219291687,2.0,0.0,6.54893827438354,14.0,5.0,4.66418409347534,4.0,2.0,3.66418385505676,1.0,4.0,0.0,0.0,0.0,2.66418385505676,104.984329223633,1.0,0.0,0.0,0.0,1.77446901798248,0.0,0.0,0.0,0.0,0.0,89.8929061889648,0.0,4.0,0.215745434165001,0.0,5.0,63.8594093322754,9.0,0.0,35.127815246582,37.2999992370605,0.0,150.512130737305,12.6999979019165,0.0,0.0,0.0,0.0,0.203314870595932,5.33082818984985,0.0,16.0060234069824,-0.0672179237008095,0.00201055174693465,0.0,0.0,-0.0898998230695724,112.19905090332,0.0534497611224651,184.866256713867,11.9888439178467,0.411154180765152,49.717945098877,0.0,0.338190913200378,1.37498533725739,0.257,0.0,0.25,0.0,0.0,0.0,0.0,194.844711303711,1.0,1.0,0.0,2.58751273155212,129.807067871094,0.457595139741898,0.0,9.55117225646973,22.6488018035889,1.16056776046753,0.0,0.0,0.0,0.477604061365128,0.0,0.0,0.0,82.6456680297852,0.0,0.164633721113205,0.0,-55.0591850280762,0.549259543418884,0.0,0.0351364202797413,-27.0691452026367,0.0,0.219585955142975,0.0,4.0,0.0,0.0,0.0,0.0,0.0,22.9333782196045,37.3,0.228288814425468,0.325980395078659,4.0,-15.2783937454224,9.51264489401638e-09,0.0,-0.0439999997615814,3.0,0.542404890060425,3.32192802429199,-7.51142740249634,1.0,0.0,1.0,24.0,0.0,0.0,3.0,-0.381784737110138,3.0,0.0,17.8328,14.0,0.0,0.0,4.12132024765015,0.0,1.0,2.41421365737915
-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%2C6H2,5.1611762046814,0.0,5.46761083602905,8.10972595214844,4.49757766723633,0.0,3.75531578063965,0.0,1.24293756484985,9.53282070159912,0.0,2.58075833320618,48.7565994262695,33.3596038818359,1.59444856643677,0.0,166.118996620178,1.39961671829224,6.0,0.870627224445343,7.0,3.50734829902649,0.0,0.0,0.248340055346489,0.26916179060936,27.1256885528564,-0.179670393466949,7.57547664642334,0.0,0.0,0.0,-0.0344273746013641,6.88320255279541,0.142857142857143,0.0,0.0592965446412563,0.364450335502625,2.0,0.0,0.0,0.0,0.0,0.0,3.0,0.46156433224678,0.0,1.0,0.0,0.0,0.0,469.040008544922,0.75165992975235,6.0,0.0,0.543814957141876,6.0,0.0,-1.20560002326965,0.0,0.03273855894804,0.0,1.0,0.0,1.0,138.523864746094,2.0,2.00999999046326,241.0,100.219985961914,0.129186406731606,1.0,6.03340864181519,16.0,1.0,0.0,9.55102062225342,9.88596630096436,0.0,4.48148155212402,2.0,2.08333325386047,0.795017421245575,0.469416111707687,0.0,0.0,0.0,0.428571432828903,4.0,0.136082768440247,3.0,16.1165065765381,4.0,0.0,14.8544330596924,64.0,9.55102040816327,15.5781946182251,4.48148148148148,2.0,19.7167625427246,0.0,2.08333333333333,0.0,1.42949759960175,0.0,17.8274803161621,693.5087890625,0.0,0.0,0.0,2.47093868255615,16.0210056304932,6.0,0.200000002980232,0.0,2.85722470283508,0.0,796.62646484375,1.0,14.0,0.196609422564507,0.0,13.0,1050.01794433594,24.0,0.0,853.867431640625,45.560001373291,0.0,402.165130615234,659.459533691406,0.0,0.0,0.117851130664349,0.0,0.138038620352745,14.9632768630981,0.253436774015427,15.9949188232422,-0.0739396959543228,0.0434379726648331,1.0,0.286596477031708,-0.054858572781086,216.070602416992,0.0428104661405087,310.585632324219,11.9884614944458,0.420169621706009,28.83371925354,1.0,0.255653113126755,1.38668215274811,1.8378,0.0,0.0,0.0,0.0,0.0,4.0,322.680694580078,0.75,0.0,0.0,7.2579607963562,233.454772949219,0.0631872117519379,2.0,27.2767238616943,14.0543622970581,4.41433906555176,0.0,0.0,0.674624979496002,3.18910694122314,0.0,0.0,0.0,106.61009979248,0.988320231437683,2.39860916137695,0.0,-77.1308517456055,0.504948198795319,0.893050968647003,1.76104366779327,-14.7793560028076,0.931074023246765,1.45347130298615,0.457889795303345,14.0,1.0,0.0,0.0,0.234466820955276,0.0,45.7667350769043,45.56,0.0949476137757301,0.115846320986748,14.0,-33.1115646362305,1.04766643047333,0.0,0.165000006556511,0.0,0.936812818050385,4.70043992996216,-6.34464168548584,2.0,0.0912870913743973,0.0,150.0,0.111313574016094,0.10412809252739,0.0,-0.326466113328934,6.0,0.0,46.4932,64.0,0.0,1.0,9.09601211547852,0.0,2.0,6.41501474380493
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,3.99236512184143,0.0,2.6410391330719,5.17509174346924,2.45854473114014,0.0,1.37824678421021,0.0,0.218485131859779,7.2362585067749,0.0,0.560840666294098,14.2807998657227,17.3461761474609,1.58434104919434,0.0,142.053997993469,0.19245009124279,0.0,0.0,6.0,3.15979909896851,0.0,0.0,0.473658055067062,0.193169504404068,30.9839572906494,-0.397176384925842,0.0,0.0,1.0,0.0,-0.0693794786930084,0.0,0.444444444444444,1.0,0.025000000372529,0.328821033239365,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.470403611660004,0.0,0.0,0.0,0.0,0.0,106.080001831055,0.52634197473526,9.0,0.0,0.441353410482407,0.0,1.0,-0.913600027561188,0.0,0.0370988547801971,0.0,0.0,0.0,1.0,66.0284042358398,0.0,0.800000011920929,130.0,55.3667831420898,0.183515906333923,0.0,4.65396738052368,10.0,3.0,0.0,10.0,10.1881771087646,0.0,4.76033067703247,10.0,4.48000001907349,0.658083200454712,0.879652798175812,0.0,0.0,0.0,0.5,7.0,0.16666667163372,0.0,8.19719886779785,5.0,0.0,14.1233472824097,40.0,10.0,12.0451154708862,4.7603305785124,3.0,15.0133867263794,2.0,4.48,0.0,1.41222512722015,0.0,13.1006908416748,273.602447509766,2.0,0.0,0.0,1.54151904582977,11.8469696044922,0.0,0.333333343267441,0.5,1.48079812526703,0.0,281.453369140625,2.37841415405273,9.0,0.306147426366806,0.0,10.0,319.592895507812,15.0,0.0,262.471405029297,102.690002441406,0.0,323.202056884766,163.687026977539,0.0,0.0,0.0,0.0,0.157858401536942,7.68003511428833,0.0,16.0169334411621,-0.0916610360145569,0.103301033377647,0.0,0.0,-0.145895257592201,18.6599063873291,0.080022431910038,296.995513916016,11.9989995956421,0.432414561510086,37.7131385803223,1.0,0.132752493023872,1.3908269405365,-0.1611,0.0,0.721124768257141,0.0,0.0,0.0,0.0,186.422958374023,1.0,0.0,0.0,5.0663857460022,156.321197509766,0.0874793380498886,0.0,14.7599649429321,13.1398954391479,2.14214968681335,0.0,1.0,0.265360414981842,1.32277643680573,0.81649661064148,1.0,1.0,167.763046264648,0.147634759545326,0.643270075321198,0.81649661064148,-140.67431640625,0.488008797168732,0.0991049334406853,0.199653878808022,-24.5732421875,0.0682109594345093,0.834664940834045,0.00745355989784002,9.0,0.0,0.0,2.0,0.0,0.0,59.4193267822266,114.37,0.237160116434097,0.231578692793846,9.0,-49.8248748779297,0.949711680412292,0.0,-0.790000021457672,0.0,0.91252064704895,4.32192802429199,-8.70349884033203,4.0,0.0,2.0,81.0,0.0,0.0,0.0,-0.275765091180801,5.0,0.0,33.5824,40.0,0.0,0.0,8.14626407623291,0.0,4.0,4.57458591461182
-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%29,6.28625202178955,0.0,6.03944873809814,9.0932445526123,5.43360376358032,0.0,4.78612565994263,0.0,6.06188249588013,10.0911874771118,0.0,4.15251350402832,45.557300567627,40.9762992858887,2.17667031288147,0.0,176.137996673584,2.7225456237793,0.0,1.9376163482666,7.0,5.55966711044312,0.0,0.0,0.149986207485199,0.47747141122818,47.771842956543,-0.18904335796833,5.41658639907837,0.0,0.0,0.0,-0.0321142487227917,8.9062271118164,0.0,1.0,0.0940491408109665,0.234623789787292,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.41141602396965,0.0,0.0,0.0,0.0,0.0,974.039978027344,0.850013792514801,3.0,0.0,1.07136154174805,15.0,0.0,-1.77540004253387,0.0,0.0502603240311146,0.0,3.0,0.0,1.0,173.394760131836,1.0,2.11999988555908,272.0,218.547592163086,0.0964590460062027,3.0,10.2526292800903,21.0,0.0,0.0,9.2421875,1.8588547706604,0.0,3.53875231742859,0.0,1.546875,0.632970452308655,0.894173979759216,0.0,0.0,0.0,0.428571432828903,2.0,0.191638320684433,6.0,20.3524570465088,3.0,0.0,15.4399518966675,78.0,9.2421875,17.3294811248779,3.53875236294896,4.0,25.5756320953369,2.0,1.546875,0.0,2.1363730430603,0.0,23.1880264282227,984.851196289062,2.0,0.0,0.0,3.67258810997009,16.3570995330811,0.0,0.333333343267441,0.0,5.36710071563721,0.0,1181.72888183594,1.0,16.0,0.239372238516808,0.0,14.0,1709.78369140625,32.0,0.0,1499.60827636719,53.7000007629395,0.0,403.881256103516,1006.52691650391,0.0,0.0,0.078567422926426,0.0,0.229221642017365,22.977725982666,0.37359693646431,14.0089263916016,-0.166599407792091,0.0858691334724426,0.0,0.648104131221771,-0.0481136068701744,316.169616699219,0.00713324500247836,569.265747070312,11.9944229125977,0.532084286212921,37.2047309875488,0.0,0.248126536607742,1.5227313041687,1.2951,0.0,0.0,0.0,0.0,0.0,0.0,383.911346435547,0.75,0.0,0.0,8.42190551757812,483.883758544922,0.105771094560623,3.0,34.0022735595703,22.7002296447754,5.70203447341919,0.0,0.0,1.14936113357544,4.62896919250488,0.63245552778244,1.0,2.0,67.7417373657227,1.88137233257294,3.7165515422821,0.25,-85.3820190429688,0.579231023788452,2.49494576454163,3.01035833358765,-14.5045003890991,2.3822820186615,3.15204524993896,1.39094066619873,16.0,2.80396580696106,0.0,0.0,0.935019969940186,0.0,30.5957660675049,56.94,0.109640255570412,0.149167090654373,16.0,-38.5630531311035,0.877125680446625,0.0,0.861999988555908,0.0,0.894228875637054,4.80735492706299,-6.55100250244141,0.0,0.0430331490933895,3.0,166.0,0.219020053744316,0.315344512462616,0.0,-0.296101897954941,6.0,0.0,52.9034,78.0,0.0,0.0,9.54360580444336,0.0,0.0,6.84333658218384
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,3.3650438785553,,3.38403940200806,5.24591398239136,2.30453038215637,,1.4267463684082,0.0,6.30231332778931,8.33563137054443,1.0,1.30473780632019,39.2218017578125,11.6173505783081,1.85316288471222,,121.525997161865,0.333333343267441,6.0,0.0,5.0,5.52943229675293,0.0,0.0,0.416303128004074,0.285207271575928,21.2941074371338,-0.245179027318954,3.30192732810974,0.0,0.0,0.0,-0.050767607986927,5.65685415267944,0.0,0.0,0.0,0.51353257894516,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.278969526290894,,,0.0,0.0,,140.020004272461,0.583696901798248,7.0,,0.34376448392868,6.0,,0.575399994850159,,0.0468066595494747,0.0,0.0,0.0,,71.5897369384766,0.0,1.89999997615814,62.0,42.1623115539551,0.00166071439161897,0.0,5.74078178405762,7.0,,0.0,6.125,10.9352178573608,0.0,2.51999998092651,0.0,1.79999995231628,0.606096148490906,0.577350258827209,,0.0,0.0,0.400000005960464,1.0,0.0,0.0,6.31680250167847,1.0,0.0,16.0727424621582,36.0,6.125,10.1179227828979,2.52,1.0,14.2358455657959,1.0,1.8,0.0,0.81649661064148,0.0,11.2358455657959,411.37646484375,0.0,0.0,,0.760079681873322,4.11792278289795,6.0,0.0,0.0,1.13807117938995,0.0,436.046875,0.0,8.0,0.353258341550827,0.0,8.0,513.993774414062,14.0,,341.955291748047,26.0200004577637,0.0,328.918426513672,91.2741775512695,0.0,,0.0,0.0,0.0410009883344173,6.31924200057983,0.0833333358168602,34.9688529968262,-0.0123502882197499,-0.00201437715440989,2.0,0.16666667163372,-0.0010634494246915,58.6233940124512,-0.0180799681693316,206.255401611328,11.8500003814697,0.495234131813049,34.1717338562012,,0.23381070792675,1.25117433071136,1.9222,1.0,0.0,0.0,0.0,,4.0,204.41796875,0.666666686534882,0.0,,5.0206446647644,120.390640258789,0.0608033835887909,0.0,17.8407573699951,16.3922786712646,2.67698907852173,0.0,0.0,0.329329013824463,1.98798704147339,0.0,0.0,0.0,145.794570922852,0.259733587503433,1.12198138237,0.0,-85.8647689819336,0.476970613002777,0.316126346588135,0.588768482208252,-17.7794532775879,0.440440118312836,0.33108514547348,0.095069095492363,8.0,0.333333343267441,0.0,0.0,0.0,0.0,51.0590896606445,26.02,0.111129604279995,0.210716232657433,8.0,-30.0709190368652,0.00871196575462818,0.0,0.901000022888184,0.0,0.939196586608887,4.0,-6.22658777236938,0.0,0.0,1.0,58.0,0.0277777779847383,0.0475345477461815,0.0,-0.302465289831161,4.0,,35.8644,36.0,,0.0,5.98312759399414,0.0,0.0,3.78769373893738
-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%2C1-3H3,11.5511894226074,1.0,22.2874908447266,27.5448474884033,9.24487113952637,0.0,7.76180648803711,0.0,0.264865815639496,12.8652935028076,0.0,6.39319515228271,132.098602294922,288.150451660156,3.4951331615448,0.0,342.291991233826,4.03773736953735,18.0,3.02909231185913,14.0,5.54172658920288,1.0,0.0,0.239439532160759,0.78515750169754,15.3023872375488,-0.386977314949036,28.786205291748,0.0,3.0,0.0,-0.0170372109860182,29.4478054046631,0.266666666666667,0.0,0.0932265371084213,0.212925404310226,15.0,0.0,0.0,0.0,0.0,0.0,1.0,0.459863603115082,0.0,0.0,0.0,0.0,0.0,2725.02001953125,0.76056045293808,21.0,0.0,1.22920250892639,18.0,0.0,3.6470000743866,0.0,0.0381019562482834,0.0,0.0,0.0,1.0,417.144104003906,0.0,4.09999990463257,2141.0,674.179870605469,0.0639764741063118,3.0,20.8977546691895,41.0,0.0,0.0,22.6800003051758,2.09810042381287,0.0,12.0,6.0,6.76000022888184,0.967082679271698,1.35956633090973,0.0,0.0,0.0,0.5,1.0,0.224513411521912,3.0,123.332458496094,1.0,0.0,29.1344566345215,138.0,22.68,31.1627388000488,12.0,1.0,40.1624603271484,1.0,6.76,0.454280138015747,2.9704258441925,0.0,42.2176513671875,2078.65356445312,1.0,6.99716281890869,0.0,5.04136896133423,44.1624603271484,18.0,0.0,2.81658959388733,7.260573387146,0.0,2396.72265625,0.0,30.0,0.126888826489449,0.0,28.0,3232.0029296875,57.0,0.0,3515.61865234375,12.4700002670288,0.0,725.284790039062,3506.79736328125,0.0,0.0,0.0,0.0,0.246040821075439,35.5990028381348,0.287457466125488,15.9949216842651,-0.140002518892288,-0.0517990402877331,4.0,0.22488921880722,0.134300261735916,385.935485839844,-0.0798024237155914,1196.92199707031,11.9932527542114,0.292304009199142,40.8353614807129,0.0,0.356851041316986,1.24837327003479,4.579,0.0,0.0,0.0,1.0,0.0,14.0,563.261291503906,1.0,0.0,0.0,17.0596866607666,910.33154296875,0.0206625070422888,0.0,66.9990005493164,28.2178192138672,9.9068489074707,0.0,0.0,1.40484130382538,7.11527252197266,0.0,2.0,0.0,177.325836181641,1.96607422828674,4.7902660369873,0.0,-286.590423583984,0.496205627918243,2.39179992675781,3.34842014312744,-12.6175403594971,2.30556273460388,13.3006086349487,1.23510336875916,30.0,6.53404712677002,0.0,1.0,0.767329394817352,0.0,131.325241088867,13.67,0.0761179253458977,0.0467898212373257,30.0,-212.245193481445,1.76222217082977,0.0,6.34200000762939,4.0,0.979337513446808,5.80735492706299,-9.34438800811768,8.0,0.0,0.0,644.0,0.0919278040528297,0.0573041327297688,0.0,-0.344497978687286,13.0,0.0,120.8397,138.0,0.0,5.0,19.7693748474121,0.0,8.0,13.6858720779419
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,5.16289377212524,0.0,5.72619199752808,7.48550462722778,3.70211458206177,0.0,2.47831320762634,0.0,3.91009569168091,8.03500938415527,0.0,1.65307700634003,10.1050996780396,17.5598526000977,1.75929725170135,0.0,162.079996109009,1.18122553825378,6.0,0.829344630241394,7.0,3.52197456359863,0.0,0.0,0.548040986061096,0.240780279040337,122.709053039551,-0.545695245265961,3.30192732810974,0.0,0.0,0.0,-0.0876743793487549,7.06555128097534,0.166666666666667,0.0,0.0276371147483587,0.329093456268311,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.270067512989044,0.0,0.0,0.0,0.0,0.0,157.050003051758,0.451959013938904,12.0,1.0,0.450024515390396,6.0,1.0,-0.286399990320206,0.0,0.0529701076447964,0.0,0.0,0.0,0.0,67.437385559082,1.0,1.67999994754791,206.0,67.1487350463867,2.08967730941367e-06,0.0,7.90373754501343,15.0,3.0,0.0,10.0833330154419,9.19413566589355,0.0,4.296875,3.0,2.77777767181396,0.726398885250092,1.0,0.0,0.0,0.0,0.428571432828903,3.0,0.333333343267441,0.0,10.0741910934448,2.0,0.0,15.4578638076782,56.0,10.0833333333333,13.9373016357422,4.296875,2.0,19.2096767425537,0.0,2.77777777777778,0.0,2.0808801651001,1.0,17.989107131958,466.31787109375,1.0,0.0,0.0,2.0483078956604,12.8229207992554,6.0,0.0,0.0,1.94267082214355,0.0,519.428588867188,0.0,12.0,0.235027208924294,0.0,12.0,659.110595703125,17.0,0.0,567.530517578125,71.4400024414062,0.0,263.569702148438,319.958770751953,0.0,0.0,0.0,0.0,0.253664493560791,7.68003511428833,0.0833333358168602,16.016996383667,-0.106612525880337,0.00391872506588697,2.0,0.096225045621395,0.0082709826529026,-37.1144332885742,0.0267272628843784,384.625396728516,11.9989995956421,0.50737726688385,54.3279800415039,0.0,0.323728024959564,1.27194249629974,0.4815,0.0,1.30139529705048,0.0,0.0,0.0,4.0,174.582168579102,0.75,0.0,0.0,5.92857313156128,173.834915161133,0.317669689655304,0.0,19.9619655609131,20.4612274169922,3.08785343170166,0.0,1.0,0.410175681114197,2.10913634300232,0.0,1.0,0.0,211.696594238281,0.351632565259933,1.32507383823395,0.0,-210.790481567383,0.494497716426849,0.284123659133911,0.725723266601562,-33.8667526245117,0.427226692438126,0.0820249617099762,0.191228032112122,12.0,1.31037068367004,0.0,0.0,0.0700797289609909,0.0,81.7739028930664,85.95,0.266848087310791,0.291860789060593,12.0,-81.4238891601562,1.5642288417439e-05,0.0,1.91999995708466,0.0,0.682330310344696,4.58496236801147,-13.0820064544678,2.0,0.0,1.0,126.0,0.0277777779847383,0.0263114888221025,0.0,-0.331090569496155,6.0,0.0,40.281,56.0,0.0,1.0,9.13782787322998,0.0,2.0,5.60906076431274
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,1.80209517478943,0.0,2.8782742023468,3.87519717216492,0.81649661064148,0.0,0.0,0.0,6.83621644973755,5.97241115570068,0.0,0.0,18.5485000610352,6.74471426010132,0.996897459030151,0.0,66.0389986038208,0.0,0.0,0.0,3.0,4.28852653503418,0.0,0.0,0.426812797784805,0.0645497217774391,88.9972381591797,-0.315205067396164,0.0,0.0,0.0,0.0,-0.0757789760828018,1.0,0.25,1.0,0.0,0.467325210571289,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.601507782936096,0.0,0.0,0.0,0.0,0.0,61.0200004577637,0.573187172412872,5.0,1.0,0.423303842544556,0.0,0.0,0.519200026988983,0.0,0.0685824230313301,0.0,0.0,0.0,0.0,54.8246955871582,2.0,1.57000005245209,18.0,40.488525390625,6.61328476780909e-06,0.0,6.55983018875122,2.0,0.0,0.0,5.0,13.056022644043,0.0,2.25,5.0,4.0,0.63344931602478,0.40824830532074,0.0,0.0,0.0,0.333333343267441,2.0,0.0,0.0,2.86944341659546,2.0,0.0,6.13445711135864,16.0,5.0,4.49827718734741,2.25,2.0,5.0517430305481,2.0,4.0,0.0,0.40824830532074,0.0,2.49827718734741,132.293151855469,2.0,1.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,1.0,115.714317321777,0.0,4.0,0.257250756025314,0.0,5.0,99.756103515625,10.0,0.0,42.8644485473633,44.0800018310547,0.0,220.27424621582,0.0,0.0,0.0,0.0,0.0,0.0985980704426765,5.46603488922119,0.0,15.9979419708252,-0.054764349013567,0.00663221720606089,0.0,0.0,-0.00116690469440073,45.2694244384766,0.0,228.39973449707,11.9965486526489,0.524428069591522,44.6468620300293,0.0,0.307056963443756,1.7097544670105,0.7077,0.0,0.0,0.0,0.0,0.0,0.0,177.270446777344,0.5,1.0,0.0,2.73167061805725,130.915802001953,0.287764132022858,0.0,10.515965461731,21.2105884552002,1.17053020000458,0.0,0.0,0.0456435456871986,0.589364528656006,0.0,1.0,0.0,132.001022338867,0.0,0.193349167704582,0.0,-97.4839324951172,0.58381861448288,0.0,0.0,-23.4362754821777,0.0,0.269568651914597,0.0,4.0,0.0,0.0,0.0,0.0,0.0,40.8241539001465,44.08,0.179498732089996,0.297137260437012,4.0,-30.1490001678467,2.56277835433139e-05,0.0,0.617999970912933,3.0,0.712235867977142,3.32192802429199,-7.24817132949829,1.0,0.0,2.0,19.0,0.0,0.0,1.0,-0.368199169635773,2.0,0.0,20.5525,16.0,0.0,0.0,4.28445720672607,0.0,1.0,2.27005553245544
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,3.43006896972656,0.0,3.0344352722168,5.42541933059692,2.81349611282349,,1.99955224990845,0.0,1.4801971912384,8.08025741577148,0.0,1.20977282524109,31.4006996154785,17.6006679534912,1.65343189239502,,116.078997612,0.469913214445114,0.0,0.176776692271233,5.0,3.34796524047852,0.0,0.0,0.147624477744102,0.264223843812943,0.0,-0.0682013854384422,3.96540641784668,0.0,1.0,0.0,-0.0173224881291389,2.14913988113403,0.111111111111111,0.0,0.0577350258827209,0.346630871295929,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.433074533939362,,0.0,0.0,0.0,,369.029998779297,0.852375507354736,3.0,0.0,0.393790990114212,0.0,0.0,-0.965300023555756,0.0,0.0258718300610781,0.0,1.0,0.0,1.0,102.298400878906,0.0,1.78999996185303,86.0,47.2610816955566,0.135943800210953,2.0,3.10502457618713,10.0,1.0,0.0,7.11111116409302,1.53136825561523,0.0,3.23966932296753,1.0,1.70414197444916,0.526622474193573,0.402368932962418,,0.0,0.0,0.400000005960464,3.0,0.117851130664349,4.0,8.474778175354,3.0,0.0,10.4944448471069,40.0,7.11111111111111,10.2458248138428,3.2396694214876,1.0,12.3843927383423,0.0,1.70414201183432,0.0,1.06903564929962,0.0,11.3289251327515,398.915283203125,0.0,1.3731781244278,,1.40829122066498,6.16246128082275,0.0,0.0,1.0,1.30473780632019,0.0,430.057098388672,1.0,9.0,0.30475652217865,0.0,9.0,518.270385742188,21.0,,402.396820068359,32.6699981689453,0.0,346.432739257812,145.331512451172,0.0,,0.0,0.0,0.0560911558568478,14.7364835739136,0.0833333358168602,16.0168170928955,-0.0289624854922295,0.0252738296985626,0.0,0.142258897423744,-0.0169413592666388,244.148834228516,-0.00701768137514591,160.049285888672,11.9989995956421,0.486694008111954,14.9639263153076,1.0,0.169474750757217,1.44745016098022,1.4801,0.0,0.0,0.0,1.0,,0.0,295.290802001953,0.666666686534882,0.0,0.0,5.7084527015686,136.422103881836,0.0,1.0,21.5635166168213,8.96284961700439,3.44259929656982,0.0,0.0,0.570301592350006,2.58952522277832,0.0,0.0,0.0,51.1419525146484,0.625612914562225,1.87278091907501,0.0,-23.6271934509277,0.527681648731232,0.617442071437836,1.20425724983215,-6.00107717514038,0.766185581684113,0.931804060935974,0.223913550376892,9.0,0.0,0.0,0.0,0.0524377413094044,0.0,17.7172470092773,32.67,0.173909738659859,0.104547642171383,9.0,-8.1852331161499,0.737552106380463,0.0,1.27799999713898,0.0,1.0,4.16992521286011,-2.07896971702576,1.0,0.0,0.0,67.0,0.0645497217774391,0.0934172347187996,0.0,-0.275120794773102,4.0,,33.5942,40.0,,0.0,6.69023466110229,0.0,1.0,4.3425350189209
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,1.35355341434479,0.0,3.30618715286255,4.19776010513306,0.70710676908493,0.0,0.353553384542465,0.0,21.0792255401611,5.93626642227173,0.0,0.0,22.2698993682861,7.60560369491577,0.74888801574707,0.0,64.0429983139038,0.0,0.0,0.0,4.0,3.37411117553711,0.0,0.0,0.329015552997589,0.0,54.1952781677246,-0.149857968091965,2.38110160827637,0.0,1.0,0.0,-0.0552502349019051,0.0,0.25,0.0,0.0,0.654359757900238,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.181818515062332,0.0,0.0,0.0,0.0,0.0,80.0100021362305,0.670984447002411,4.0,0.0,0.305615842342377,0.0,0.0,0.608200013637543,0.0,0.0501265600323677,0.0,0.0,0.0,0.0,83.303581237793,1.0,1.78999996185303,20.0,37.9425964355469,0.0339906886219978,1.0,6.22327661514282,2.0,1.0,0.0,5.0,35.4632110595703,0.0,4.0,5.0,4.0,0.717680096626282,0.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,3.05456137657166,1.0,0.0,5.77446889877319,14.0,5.0,4.33209180831909,4.0,1.0,3.33209204673767,0.0,4.0,0.0,0.0,0.0,2.33209204673767,131.091705322266,0.0,1.65096366405487,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,110.655799865723,0.0,4.0,0.178401812911034,0.0,5.0,79.1377639770508,11.0,0.0,44.8993453979492,17.0699996948242,0.0,298.155792236328,17.0717945098877,0.0,0.0,0.0,0.0,0.138594746589661,7.51724195480347,0.0,16.0059242248535,-0.0584019608795643,-0.0156823098659515,0.0,0.0,0.0135728493332863,120.493110656738,-0.00878595560789108,160.486679077148,11.988787651062,0.433073997497559,37.1296272277832,0.0,0.340705633163452,1.20112073421478,0.7614,0.0,0.0,0.0,0.0,0.0,0.0,236.422088623047,1.0,0.0,0.0,3.14029908180237,107.684074401855,0.153810456395149,0.0,11.8427581787109,17.6621475219727,1.4797191619873,0.0,0.0,0.0,0.661866188049316,0.0,0.0,0.0,115.928985595703,0.0,0.271017521619797,0.0,-52.8026161193848,0.58622819185257,0.0,0.078567422926426,-19.4674797058105,0.0,0.369907230138779,0.0,4.0,0.0,0.0,0.0,0.0,0.0,40.8477020263672,17.07,0.22631847858429,0.312191158533096,4.0,-18.6050586700439,0.142684757709503,0.0,0.816999971866608,4.0,0.846189558506012,3.32192802429199,-6.85938739776611,1.0,0.0,0.0,24.0,0.0,0.0,3.0,-0.382151693105698,3.0,0.0,20.878,14.0,0.0,0.0,4.12132024765015,0.0,1.0,2.41421365737915
-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%29,8.69318008422852,1.0,6.79336595535278,14.3803806304932,7.49593687057495,0.0,6.51443958282471,0.0,2.28941249847412,11.4243593215942,0.0,5.20581722259521,80.3808975219727,139.161056518555,6.02802038192749,0.0,266.198994636536,3.68484306335449,6.0,2.71211409568787,10.0,4.85898208618164,0.0,0.0,0.256283342838287,0.510628163814545,69.0292282104492,-0.510866403579712,9.47962951660156,0.0,1.0,0.0,-0.040891420096159,13.6788063049316,0.217391304347826,1.0,0.126998826861382,0.191077455878258,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.278059601783752,0.0,0.0,0.0,0.0,0.0,1696.06005859375,0.743716657161713,6.0,0.0,1.48249936103821,16.0,0.0,-0.399100005626678,0.0,0.0491730161011219,0.0,3.0,0.0,1.0,284.262756347656,0.0,2.45000004768372,890.0,566.6396484375,0.108411200344563,4.0,18.7948703765869,32.0,0.0,0.0,15.8790168762207,2.34535932540894,0.0,7.51300716400146,5.0,3.50459718704224,0.738762736320496,0.946699976921082,0.0,0.0,0.0,0.5,4.0,0.330933094024658,4.0,60.9390144348145,5.0,0.0,23.5744094848633,108.0,15.8790170132325,25.3536548614502,7.51300728407908,6.0,34.6274223327637,2.0,3.50459707950243,0.0,2.72936582565308,0.0,35.0462913513184,1481.61572265625,2.0,1.62232732772827,0.0,4.92220067977905,35.5445671081543,6.0,1.04004192352295,0.791184723377228,7.37294006347656,0.0,1754.67114257812,1.88988161087036,23.0,0.419183641672134,0.0,21.0,2478.02001953125,44.0,0.0,2536.02905273438,,0.0,549.209533691406,2326.89965820312,0.0,0.0,0.117851130664349,0.0,0.397951990365982,29.6997604370117,0.283505767583847,15.9949207305908,-0.272665917873383,0.121181190013885,1.0,0.469534516334534,-0.0286766160279512,301.350189208984,-0.144483238458633,1232.3759765625,11.8500003814697,0.37979194521904,55.6813278198242,0.0,0.104303866624832,1.03218340873718,1.7829,0.0,0.0,0.0,0.0,0.0,5.0,459.794464111328,1.0,0.0,0.0,12.3026914596558,916.538513183594,0.11165463924408,2.0,48.0382385253906,30.4006652832031,7.54860019683838,0.0,0.0,1.31613075733185,5.38460636138916,1.04004192352295,1.0,3.0,158.444290161133,2.08294653892517,4.1639347076416,0.5,-315.83740234375,0.374331831932068,2.62883520126343,3.17136979103088,-25.2806606292725,2.19632315635681,0.159280806779861,1.35950696468353,23.0,5.45069169998169,0.0,0.0,0.851256906986237,0.0,97.956398010254,79.06,0.163799896836281,0.0950322076678276,23.0,-195.262924194336,1.55899429321289,0.0,1.74800002574921,2.0,0.88834536075592,5.39231729507446,-15.6294841766357,5.0,0.0456435456871986,4.0,344.0,0.102765679359436,0.146612524986267,0.0,-0.380959630012512,9.0,0.0,78.8254,108.0,0.0,1.0,14.6564893722534,1.0,5.0,10.3088617324829
-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%2C1-2H3,7.51555156707764,0.0,6.7708592414856,12.5446939468384,5.54213190078735,0.0,4.37320184707642,0.0,0.276937752962112,11.0121641159058,0.0,3.15977072715759,83.9619979858398,97.659568786621,4.43998908996582,0.0,242.241996765137,2.00300645828247,11.0,1.48198068141937,8.0,5.79819917678833,0.0,0.0,0.309605836868286,0.735766172409058,17.7892684936523,-0.367592692375183,12.4890584945679,0.0,2.0,0.0,-0.0241999309509993,7.41553068161011,0.315789473684211,0.0,0.0288675129413605,0.259100258350372,6.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.492794930934906,0.0,1.0,0.0,0.0,0.0,1138.0400390625,0.690394163131714,7.0,0.0,0.819699823856354,11.0,0.0,0.0872000008821487,0.0,0.0362689346075058,0.0,0.0,0.0,2.0,212.971710205078,3.0,2.55999994277954,637.0,252.859725952148,0.10632748156786,3.0,11.1881847381592,20.0,0.0,0.0,14.4099721908569,2.18250370025635,0.0,7.55555534362793,7.0,4.89795923233032,0.704057514667511,0.945705771446228,0.0,0.0,0.0,0.5,2.0,0.0833333358168602,3.0,45.0160865783691,3.0,0.0,25.2077178955078,86.0,14.409972299169,23.6690521240234,7.55555555555556,3.0,30.366455078125,1.0,4.89795918367347,0.5,1.6163843870163,0.0,23.4705638885498,1278.12426757812,1.0,3.55669260025024,0.0,2.26718401908875,24.8352375030518,11.0,0.0,0.730296730995178,2.79239320755005,0.0,1425.08203125,0.63245552778244,19.0,0.35393363237381,0.0,18.0,1805.14111328125,37.0,0.0,1563.89599609375,,0.0,537.619079589844,1536.18835449219,0.0,0.0,0.144337564706802,0.0,0.261262387037277,28.3309326171875,0.20412415266037,31.9720726013184,-0.186852395534515,0.0463999025523663,2.0,0.117851130664349,0.0686743706464767,211.493026733398,-0.135964602231979,659.432189941406,11.9883604049683,0.332402288913727,33.5849113464355,0.0,0.154804155230522,1.31640708446503,1.2942,0.0,0.0,0.0,0.0,0.0,7.0,383.45068359375,1.0,0.0,0.0,11.7291574478149,455.268127441406,0.0320291705429554,2.0,43.5090675354004,20.1440696716309,6.96557235717773,0.0,0.0,1.02191007137299,5.5243763923645,0.0,0.0,0.0,171.957656860352,1.19538700580597,3.57835388183594,0.0,-204.164047241211,0.491209864616394,1.25268280506134,2.44621133804321,-13.4408435821533,1.49072480201721,0.00760383997112513,0.856203496456146,19.0,0.333333343267441,0.0,1.0,0.592931568622589,0.0,95.506721496582,48.81,0.109193965792656,0.0917294695973396,19.0,-113.394416809082,1.33384573459625,0.0,1.11800003051758,2.0,0.967970848083496,5.16992521286011,-7.46515655517578,6.0,0.117851130664349,0.0,242.0,0.108178533613682,0.04837891086936,0.0,-0.310521334409714,7.0,0.0,79.4177,86.0,0.0,0.0,12.7946825027466,0.0,6.0,8.75401973724365
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,3.20102000236511,0.0,2.83480095863342,4.76327848434448,2.12665247917175,0.0,1.37965285778046,0.0,3.20555686950684,7.05300521850586,0.0,0.537457466125488,27.4314994812012,13.0390672683716,1.40838980674744,0.0,129.049997329712,0.0,0.0,0.0,5.0,3.18545818328857,0.0,0.0,0.427709370851517,0.120710678398609,124.137870788574,-0.457501322031021,1.0,0.0,0.0,0.0,-0.102128274738789,0.81649661064148,0.5,1.0,0.0158113874495029,0.312691181898117,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.404115289449692,0.0,0.0,0.0,0.0,0.0,124.059997558594,0.572290599346161,6.0,1.0,0.612153291702271,0.0,0.0,0.82590001821518,0.0,0.0537765324115753,0.0,0.0,0.0,1.0,71.2327728271484,0.0,1.12999999523163,96.0,76.1944732666016,0.109186917543411,2.0,6.69354248046875,9.0,1.0,0.0,9.0,11.7190980911255,0.0,4.83950614929199,9.0,3.55555558204651,0.729268014431,0.5,0.0,0.0,0.0,0.400000005960464,5.0,0.16666667163372,2.0,6.19933605194092,5.0,0.0,13.1309461593628,34.0,9.0,10.3258867263794,4.83950617283951,3.0,12.1007270812988,2.0,3.55555555555556,0.0,1.08925569057465,0.0,12.0867547988892,241.743118286133,2.0,0.0,1.0,1.20710682868958,10.5847434997559,0.0,0.0,0.0,0.804737865924835,0.0,245.457412719727,1.0,8.0,0.295676589012146,0.0,9.0,265.988586425781,15.0,,222.952270507812,76.75,0.0,228.664596557617,127.536903381348,0.0,0.0,0.0,0.0,0.266876935958862,9.3802423477173,0.0,18.998405456543,-0.13503660261631,0.0543853454291821,0.0,0.0,-0.0157875139266253,51.008617401123,-0.126832947134972,377.376800537109,11.9989995956421,0.38401797413826,55.0036010742188,1.0,0.196352377533913,1.23221814632416,0.4321,1.0,0.25,0.0,0.0,0.0,0.0,201.905548095703,0.666666686534882,1.0,0.0,4.54206705093384,215.969207763672,0.351862251758575,0.0,14.7417583465576,18.9724941253662,2.16327667236328,0.0,0.0,0.203561648726463,1.21738076210022,0.333333343267441,1.0,0.0,150.896926879883,0.148143723607063,0.639367640018463,0.5,-161.407608032227,0.444084852933884,0.0527002476155758,0.26545050740242,-36.0311088562012,0.0554574131965637,0.682110786437988,0.0,8.0,0.0,0.0,1.0,0.0,0.0,53.2368087768555,76.75,0.233528703451157,0.218265235424042,8.0,-56.9449996948242,0.520087659358978,0.0,0.479000002145767,2.0,0.648137748241425,4.16992521286011,-12.7118644714355,4.0,0.0,2.0,63.0,0.0,0.0,0.0,-0.334512084722519,4.0,,28.8315,34.0,0.0,0.0,7.27602100372314,0.0,4.0,4.21874380111694
-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,8.93171310424805,0.0,6.83420276641846,10.776068687439,6.13676261901855,0.0,5.08907318115234,0.0,0.0,13.3603820800781,0.0,4.08747339248657,93.4157028198242,67.5369262695312,2.25025057792664,0.0,345.418991088867,2.3177433013916,12.0,1.95164883136749,10.0,6.19721698760986,0.0,1.0,0.628135502338409,2.48497605323792,0.0,-0.658474028110504,8.69190216064453,0.420848786830902,0.0,0.0,-0.0630123019218445,15.6241292953491,0.15,0.0,0.326477825641632,0.124397866427898,10.0,0.0,2.30940103530884,0.105212196707726,0.0,0.0,0.0,0.441266179084778,0.0,0.0,0.0,0.0,0.0,499.049987792969,0.371864497661591,6.0,0.0,0.389825314283371,12.0,0.0,4.80690002441406,0.0,0.0244131200015545,0.0,1.0,0.0,0.0,155.484619140625,0.0,2.45000004768372,678.0,162.994430541992,0.156978890299797,1.0,10.2076559066772,28.0,0.0,0.0,15.3900003433228,8.82912158966064,0.0,6.18549346923828,5.0,3.98615908622742,0.674894511699677,2.37293410301208,0.0,0.0,0.288675129413605,0.5,0.0,0.38490018248558,0.0,30.7460689544678,0.0,0.096225045621395,57.5637664794922,98.0,15.39,29.7586860656738,6.18549346016647,0.0,65.800422668457,0.0,3.98615916955017,0.0,3.20785856246948,0.0,47.5173721313477,1673.93530273438,0.0,0.0,0.0,5.42788887023926,55.3243217468262,12.0,0.0,0.0,7.53105354309082,0.0,1946.03723144531,0.0,20.0,0.20881924033165,0.0,19.0,2693.67822265625,28.0,0.0,2666.55395507812,0.0,0.0,646.623291015625,2458.00244140625,0.0,5.0,0.0,0.0,0.181655734777451,11.9388628005981,0.16666667163372,34.9729804992676,-0.0869998782873154,-0.0154476864263415,4.0,0.262891709804535,0.012772997841239,-165.710800170898,0.0449863858520985,677.854797363281,11.9985179901123,0.495589077472687,56.5313148498535,0.0,0.225651398301125,1.42560839653015,6.4955,5.0,0.0,0.0,0.0,0.0,8.0,240.456253051758,1.0,0.0,0.0,13.3656196594238,252.07014465332,0.0,0.0,41.5411376953125,15.7860927581787,7.34349346160889,0.0,0.0,2.37673115730286,7.31953859329224,0.0,0.0,0.0,406.167053222656,3.64608716964722,3.8926100730896,0.0,-425.78466796875,0.488753169775009,4.33341360092163,2.88878059387207,-40.7452239990234,1.95020616054535,23.1062870025635,1.02205514907837,20.0,3.34162521362305,0.0,0.0,0.878574252128601,1.99053585529327,262.637084960938,0.0,0.306619226932526,0.265073329210281,20.0,-275.322296142578,1.69161534309387,0.0,4.05600023269653,2.0,1.0,5.24792766571045,-26.3468112945557,3.0,0.0,0.0,290.0,0.0555555559694767,0.095069095492363,0.0,-0.144389227032661,9.0,0.0,85.037,98.0,0.0,2.0,14.0436058044434,1.0,3.0,8.8760290145874
-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%29,8.4978551864624,0.0,7.43704175949097,11.0651187896729,5.77702951431274,0.0,5.39387178421021,0.0,0.799082517623901,8.95776844024658,0.0,3.32986688613892,62.8157997131348,64.0737686157227,2.26785445213318,0.0,252.144994735718,2.39103484153748,0.0,1.06531405448914,10.0,4.39067077636719,0.0,0.0,0.425545006990433,0.586748540401459,245.31657409668,-0.94312483072281,7.38071346282959,0.0,0.0,0.0,-0.11734727025032,7.64750289916992,0.2,0.0,0.0,0.156540989875793,0.0,0.0,0.0,0.0,0.0,0.25,1.0,0.437188893556595,0.0,0.0,0.0,0.0,0.0,954.080017089844,0.574454963207245,5.0,2.0,1.27315032482147,0.0,0.0,-2.74819993972778,0.0,0.0521292798221111,0.0,0.0,0.0,2.0,161.834243774414,4.0,1.78999996185303,808.0,358.669219970703,0.12292892485857,6.0,14.6857509613037,24.0,2.0,0.0,15.3900003433228,5.04212188720703,0.0,7.13580226898193,3.0,5.11999988555908,0.751900434494019,1.56294882297516,0.0,0.0,0.0,0.5,6.0,0.0,7.0,30.066951751709,6.0,0.0,23.5378284454346,94.0,15.39,22.9902210235596,7.1358024691358,8.0,32.2040863037109,4.0,5.12,0.0,2.09341287612915,0.0,28.5945777893066,983.791687011719,4.0,0.0,0.0,3.94405841827393,25.8980331420898,0.0,0.100000001490116,0.0,4.2277512550354,0.0,1103.51428222656,0.872871577739716,20.0,0.204955264925957,0.0,19.0,1424.59582519531,35.0,0.0,1278.39721679688,,0.0,285.454467773438,1029.44421386719,0.0,0.0,0.0,0.0,0.753251075744629,26.0073127746582,0.136082768440247,15.9979333877563,-0.441086739301682,-0.143017560243607,0.0,0.368390560150146,0.321773022413254,79.0370941162109,0.0094056436792016,1176.33459472656,11.994402885437,0.436175614595413,89.9532470703125,2.0,0.254086852073669,1.41949903964996,-1.8507,0.0,0.814325273036957,0.0,0.0,0.0,0.0,304.904052734375,1.0,2.0,0.0,10.4495258331299,675.751281738281,0.462189078330994,2.0,37.6366882324219,27.6687126159668,6.06146907806396,0.0,0.0,0.796075522899628,4.61840295791626,0.0,4.0,0.0,225.866973876953,1.12242066860199,2.9039888381958,0.0,-500.583343505859,0.546134531497955,1.01459801197052,2.15783953666687,-62.2845344543457,1.25642240047455,7.55260324478149,0.727217972278595,20.0,1.19055080413818,0.0,2.0,0.359160959720612,0.0,119.883644104004,108.2,0.283178865909576,0.118181943893433,20.0,-265.695129394531,1.36022317409515,0.0,-1.40199995040894,3.0,0.537810921669006,5.24792766571045,-33.0588264465332,4.0,0.0,2.0,328.0,0.0500000007450581,0.0781284347176552,0.0,-0.347937911748886,9.0,0.0,59.5068,94.0,0.0,0.0,13.8280630111694,0.0,4.0,9.02487754821777
-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%2C1-2H3,7.35102558135986,1.0,10.5846652984619,13.850531578064,5.33598804473877,0.0,3.35594153404236,0.0,0.339358627796173,11.0185842514038,0.0,2.34169769287109,68.3355026245117,72.727783203125,2.38664484024048,0.0,244.186996459961,1.8101714849472,6.0,0.813965380191803,11.0,3.18716621398926,0.0,0.0,0.36912876367569,0.728383183479309,8.89737510681152,-0.455126613378525,5.03405094146729,0.0294996798038483,2.0,0.0,-0.0462913662195206,5.67068290710449,0.352941176470588,0.0,0.0722591653466225,0.21465077996254,5.0,2.0,0.0,0.00983322691172361,0.0,0.0,0.0,0.314500361680984,1.0,0.0,0.0,0.0,0.0,689.070007324219,0.63087123632431,10.0,0.0,0.777848601341248,6.0,0.0,1.02190005779266,0.0,0.0284624453634024,0.0,0.0,0.0,1.0,163.208450317383,0.0,1.78999996185303,584.0,201.231979370117,0.0634792968630791,3.0,7.36332750320435,22.0,3.0,0.0,15.0588235855103,1.60772180557251,0.0,6.80529308319092,10.0,5.01760005950928,0.684820175170898,1.77216470241547,0.0,0.0,0.20412415266037,0.454545468091965,6.0,0.348461717367172,2.0,36.6664962768555,6.0,0.102062076330185,26.9456043243408,80.0,15.0588235294118,27.9169006347656,6.80529300567108,4.0,32.7131538391113,0.0,5.0176,0.100000001490116,3.02018260955811,0.0,31.0499267578125,1035.41735839844,0.0,2.80282783508301,0.0,3.46236133575439,24.6576347351074,6.0,0.0,1.0433896780014,3.5672926902771,0.0,1144.435546875,1.0,17.0,0.172314301133156,0.0,17.0,1516.41015625,31.0,,1388.28503417969,84.4199981689453,0.0,499.7314453125,1052.51599121094,0.0,0.0,0.0,0.0,0.343363165855408,25.3148975372314,0.0833333358168602,31.9720726013184,-0.219436481595039,0.107933767139912,2.0,0.125,-0.00254242424853146,133.129776000977,-0.132783845067024,627.126708984375,11.9989995956421,0.491323292255402,38.0219421386719,1.0,0.323154807090759,1.39807915687561,2.3943,0.0,0.650697648525238,1.10520946979523,0.0,0.0,4.0,320.879302978516,0.833333313465118,0.0,0.0,10.1181449890137,395.63623046875,0.0174928642809391,0.0,35.2431030273438,14.4768199920654,5.75160121917725,0.0,0.0,1.08828043937683,4.45986843109131,0.0,0.0,0.0,187.749526977539,1.03033792972565,2.84788918495178,0.0,-231.490509033203,0.592255473136902,1.02750933170319,1.59837079048157,-23.5451240539551,1.08890414237976,1.0442795753479,0.694599032402039,17.0,0.333333343267441,0.0,0.0,0.265854060649872,0.0,95.4948196411133,84.42,0.297354847192764,0.241118758916855,17.0,-117.742744445801,0.879221975803375,0.0,-0.549000024795532,2.0,0.982507109642029,5.08746290206909,-11.9757280349731,6.0,0.0,0.0,278.0,0.0277777779847383,0.0518641658127308,0.0,-0.275285065174103,10.0,,62.786,80.0,0.0,1.0,12.8889055252075,0.0,6.0,7.95352554321289
-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%29,14.1755037307739,0.0,19.2341766357422,24.6554737091064,10.2921543121338,0.0,8.5538911819458,0.0,0.0243045594543219,12.5949869155884,0.0,6.80223226547241,113.349899291992,163.085418701172,5.08963918685913,0.0,420.338994026184,5.13764667510986,12.0,3.03216218948364,12.0,5.8050422668457,0.0,0.0,0.520677864551544,1.46147859096527,124.07453918457,-1.27277863025665,5.14318466186523,0.0646305605769157,2.0,0.0,-0.0829184278845787,16.8899765014648,0.129032258064516,0.0,0.331916570663452,0.11695221811533,12.0,4.0,0.0,0.0186572354286909,0.0,0.0,0.0,0.179504752159119,2.0,0.0,0.0,0.0,0.0,1397.10998535156,0.479322135448456,27.0,2.0,1.17168605327606,12.0,0.0,0.456299990415573,0.0,0.0390867739915848,0.0,0.0,0.0,0.0,222.236602783203,0.0,2.23000001907349,2232.0,543.24951171875,0.0134517187252641,2.0,18.1224937438965,51.0,5.0,0.0,23.6586894989014,2.40474104881287,0.0,8.859375,3.0,5.25777769088745,0.917129874229431,4.23710632324219,0.0,0.0,0.577350258827209,0.5,7.0,1.18675184249878,0.0,105.962226867676,9.0,0.235702261328697,47.3967666625977,158.0,23.6586888657648,50.7024192810059,8.859375,9.0,62.9798011779785,1.0,5.25777777777778,0.25,6.72638320922852,2.0,68.0492248535156,2422.23681640625,3.0,2.21480870246887,0.0,10.4341831207275,68.7629470825195,12.0,1.0,4.14073944091797,14.8453550338745,0.0,2872.21655273438,0.0,31.0,0.206430405378342,0.0,29.0,4249.3583984375,45.0,0.0,4401.701171875,166.960006713867,0.0,556.84228515625,3871.34228515625,0.0,0.0,0.0,0.0,0.590812921524048,32.0613136291504,0.184249803423882,31.9735279083252,-0.255143344402313,-0.0102330073714256,6.0,0.438664078712463,0.0686078891158104,-28.1598300933838,-0.16289696097374,1664.47705078125,11.9989995956421,0.487982630729675,83.0753936767578,1.0,0.335088402032852,1.28430545330048,3.9196,0.0,3.48670125007629,0.0,0.0,0.0,6.0,326.378479003906,1.0,0.0,0.0,16.1585540771484,797.820678710938,0.182216882705688,0.0,55.9626884460449,26.6148414611816,9.76940059661865,0.0,0.0,2.60013604164124,7.93718481063843,0.0,3.0,1.0,354.538330078125,3.38812446594238,5.3738808631897,0.0,-866.656372070312,0.616818010807037,4.02681016921997,3.76346349716187,-56.4605484008789,2.45148634910583,0.208209693431854,1.44286894798279,31.0,10.5928373336792,0.0,0.0,0.678451597690582,0.0,241.411102294922,172.62,0.315589606761932,0.120880961418152,31.0,-590.120910644531,0.331658512353897,0.0,-0.305999994277954,0.0,0.817783117294312,5.85798120498657,-38.444938659668,4.0,0.0,3.0,595.0,0.0666533038020134,0.149838209152222,1.0,-0.302008241415024,11.0,0.0,103.472,158.0,0.0,4.0,21.5601139068604,0.0,4.0,13.3918838500977
-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%2C1-6H3,18.8552913665771,7.0,11.5853471755981,24.4361095428467,17.5771636962891,0.0,15.3319873809814,0.0,0.117485038936138,11.7665977478027,0.0,13.3397436141968,164.028198242188,543.541076660156,9.87043857574463,0.0,568.367985725403,10.1862277984619,12.0,8.09396457672119,20.0,4.87895727157593,0.0,0.0,0.199548572301865,1.58789002895355,144.066299438477,-0.753136873245239,8.723801612854,0.0,6.0,0.0,-0.0462669841945171,35.1200637817383,0.204081632653061,0.0,0.381899982690811,0.099928416311741,10.0,0.0,0.0,0.0,0.0,0.0,7.0,0.368728578090668,0.0,0.0,0.0,0.0,0.0,6389.10986328125,0.800451397895813,12.0,0.0,3.02106618881226,16.0,0.0,-1.58270001411438,0.0,0.0404082536697388,0.0,8.0,0.0,1.0,761.768859863281,2.0,3.88000011444092,6905.0,2875.0703125,0.121963925659657,2.0,38.4554862976074,86.0,2.0,0.0,33.8842163085938,1.00458431243896,0.0,14.6319446563721,4.0,6.43681001663208,0.817197859287262,2.90588569641113,0.0,2.85762429237366,0.0,0.5,9.0,0.862055361270905,5.0,178.297637939453,9.0,0.0,51.6901969909668,242.0,33.884214910454,55.1443977355957,14.6319444444444,7.0,80.19189453125,2.0,6.43681025275899,1.42058408260345,8.21538829803467,0.0,97.4848098754883,3337.4853515625,2.0,6.86201000213623,0.0,14.295521736145,100.837020874023,12.0,0.0,13.6887922286987,21.8372764587402,0.0,4110.49462890625,0.333333343267441,49.0,0.403928399085999,0.0,44.0,6235.69482421875,86.0,0.0,7023.44287109375,0.0,0.0,831.471496582031,6674.39990234375,0.0,0.0,0.078567422926426,0.0,1.4899822473526,63.8826942443848,0.492096543312073,16.0029983520508,-0.841692209243774,0.0111943371593952,7.0,1.11555051803589,0.250449061393738,586.203430175781,-0.383525460958481,3681.8779296875,11.8999996185303,0.489380896091461,84.5549774169922,0.0,0.105580762028694,1.44174265861511,4.3232,0.0,0.142857149243355,2.34948968887329,1.0,0.0,5.0,780.870666503906,1.0,0.0,0.0,26.1625347137451,2947.16430664062,0.147678852081299,3.0,95.503303527832,39.4197807312012,15.1527910232544,0.0,0.0,4.12657165527344,12.0831289291382,0.0,2.0,1.0,194.667190551758,6.64595460891724,10.2356986999512,0.0,-734.713500976562,0.583633184432983,9.32569599151611,8.27141380310059,-45.135196685791,6.66730976104736,2.50493931770325,4.74426651000977,49.0,28.4149227142334,0.0,1.0,3.51129913330078,0.0,189.905197143555,118.98,0.293956637382507,0.0778286159038544,49.0,-716.740783691406,2.98032379150391,0.0,2.32800006866455,0.0,0.852321147918701,6.45943164825439,-44.0310897827148,10.0,0.0416666679084301,1.0,1423.0,0.277948379516602,0.577194035053253,0.0,-0.377371728420258,19.0,0.0,159.4301,242.0,0.0,2.0,31.1202278137207,4.0,10.0,21.3451309204102
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,5.54716634750366,0.0,4.5206937789917,7.60284948348999,4.48649168014526,0.0,3.81595873832703,0.0,0.969427943229675,9.18885517120361,0.0,3.07484126091003,2.88579988479614,23.4809036254883,2.96328997612,0.0,168.110996246338,1.70910620689392,10.0,1.1527236700058,6.0,3.77670311927795,0.0,0.0,0.493363291025162,0.241052553057671,15.1974544525146,-0.365817219018936,6.28816270828247,0.0,0.0,0.0,-0.0510029308497906,8.30252838134766,0.0714285714285714,0.0,0.0438259430229664,0.341547966003418,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.105263248085976,0.0,1.0,0.0,2.0,0.0,244.039993286133,0.506636738777161,13.0,0.0,0.375659137964249,11.0,1.0,-0.0465999990701675,0.0,0.0325846336781979,0.0,0.0,0.0,0.0,83.0005111694336,1.0,2.00999999046326,226.0,61.5429153442383,0.015634348616004,0.0,5.33822584152222,19.0,2.0,0.0,9.55102062225342,5.19065952301025,0.0,4.02216053009033,3.0,1.91999995708466,0.84527325630188,0.772165536880493,0.0,0.0,0.0,0.5,3.0,0.259679704904556,0.0,14.2857160568237,1.0,0.0,15.2689142227173,66.0,9.55102040816327,15.6054878234863,4.02216066481994,1.0,21.2695789337158,0.0,1.92,0.0,1.88458144664764,0.0,21.5192813873291,666.318420410156,0.0,0.0,0.0,3.02254009246826,18.100040435791,11.0,0.0,0.0,4.2090048789978,0.0,774.993591308594,0.333333343267441,14.0,0.389760434627533,0.0,13.0,1048.83264160156,19.0,0.0,976.756591796875,58.7099990844727,0.0,389.557403564453,624.944458007812,0.0,0.0,0.0,0.0,0.142294719815254,9.1352424621582,0.151374712586403,15.9959211349487,-0.0293789822608232,-0.048154354095459,1.0,0.24254684150219,-0.031903263181448,5.372483253479,0.0678850933909416,300.116149902344,11.8500003814697,0.54395717382431,33.8324737548828,0.0,0.195953905582428,1.23423993587494,2.6662,0.0,0.5,0.0,0.0,0.0,6.0,205.063659667969,1.0,0.0,0.0,6.67502546310425,152.049850463867,0.037547305226326,1.0,23.6447582244873,13.1887884140015,3.76991963386536,0.0,1.0,0.520524203777313,2.60936951637268,0.0,0.0,0.0,199.691177368164,0.691280603408813,1.8081157207489,0.0,-148.066284179688,0.585019469261169,0.74322247505188,1.23543560504913,-20.643684387207,0.799857139587402,0.00217155995778739,0.350372791290283,14.0,2.38110160827637,0.0,0.0,0.180684030056,0.0,80.8259735107422,58.71,0.210926845669746,0.205504924058914,14.0,-59.9305458068848,0.118865594267845,0.0,2.7039999961853,0.0,0.962452709674835,4.70043992996216,-8.35563087463379,1.0,0.0,0.0,130.0,0.0455728359520435,0.0585863515734673,0.0,-0.223802909255028,5.0,0.0,50.565,66.0,0.0,1.0,9.25914859771729,0.0,1.0,6.2876935005188
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,6.42602014541626,0.0,5.16751575469971,9.37943172454834,5.63028907775879,0.0,3.88811731338501,0.0,0.0,10.1422567367554,0.0,2.60127210617065,56.2779998779297,55.1493263244629,2.84279704093933,0.0,216.115996360779,1.55459427833557,0.0,0.682538628578186,8.0,3.36930584907532,0.0,0.0,0.298611283302307,0.599820077419281,31.4525699615479,-0.406055897474289,0.0,0.0,3.0,0.0,-0.0471607260406017,1.31037068367004,0.3125,0.0,0.139883130788803,0.209897622466087,0.0,0.0,0.0,0.0,0.0,0.908560276031494,1.0,0.530500710010529,0.0,0.0,0.0,0.0,0.0,660.090026855469,0.701388716697693,5.0,0.0,0.953758358955383,5.0,0.0,-0.470800012350082,0.0,0.0320463664829731,0.0,2.0,0.0,3.0,145.879653930664,1.0,1.24000000953674,421.0,198.369232177734,0.145970344543457,1.0,6.66522455215454,24.0,3.0,0.0,14.0625,1.4774968624115,0.0,6.07438039779663,6.0,3.02972650527954,0.654807567596436,1.14675068855286,0.0,0.0,0.0,0.5,8.0,0.420386165380478,1.0,25.6572685241699,9.0,0.0,20.4833354949951,76.0,14.0625,19.6546669006348,6.07438016528926,5.0,26.2081336975098,0.0,3.02972651605232,0.56462162733078,3.12885117530823,0.0,29.5089302062988,808.434020996094,0.0,0.877205312252045,0.0,4.68413591384888,29.5326690673828,0.0,0.669432938098907,3.22147059440613,6.26792860031128,0.0,934.981872558594,3.39886260032654,16.0,0.303088426589966,0.0,16.0,1293.40844726562,30.0,0.0,1214.99877929688,100.230003356934,0.0,424.603210449219,1040.77014160156,0.0,0.0,0.096225045621395,0.0,0.419948488473892,22.1388988494873,0.207336157560349,16.0169353485107,-0.250089645385742,0.109493851661682,0.0,0.325655966997147,-0.0859729424118996,183.68896484375,0.0367477238178253,620.151184082031,11.9989995956421,0.484957128763199,36.1228561401367,2.0,0.163205921649933,1.50566267967224,0.2911,0.0,0.520020961761475,0.0,0.0,0.0,0.0,319.872375488281,1.0,0.0,0.0,9.3226203918457,434.967010498047,0.0689664930105209,1.0,30.6611022949219,14.6149320602417,4.63138246536255,0.0,0.0,1.22196280956268,3.60772609710693,0.0,1.0,1.0,136.183410644531,1.53326094150543,2.54956436157227,0.0,-185.184143066406,0.490204840898514,1.70128285884857,1.63103926181793,-21.5079231262207,0.963005125522614,0.221652641892433,0.418779164552689,16.0,2.38110160827637,0.0,0.0,0.126004993915558,0.0,62.107234954834,100.23,0.244878560304642,0.180019900202751,16.0,-84.4542999267578,1.3691189289093,0.0,-0.568000018596649,0.0,0.931033492088318,5.0,-9.80881309509277,5.0,0.0527046285569668,1.0,187.0,0.102627165615559,0.118362203240395,0.0,-0.285696804523468,7.0,0.0,55.2945,76.0,0.0,0.0,12.2925291061401,0.0,5.0,7.52327442169189
-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%29,8.1076192855835,0.0,13.7606554031372,16.12744140625,6.64392232894897,0.0,6.02679395675659,0.0,6.65463542938232,10.1677846908569,0.0,4.98770570755005,75.6056976318359,58.9746704101562,2.02247476577759,0.0,226.169994354248,3.41338419914246,12.0,2.67926692962646,9.0,4.79007482528687,0.0,0.0,0.379420399665833,0.514241755008698,121.484420776367,-0.461262226104736,7.31527996063232,0.0,1.0,0.0,-0.0570744909346104,17.4995098114014,0.05,0.0,0.0919627845287323,0.286408632993698,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.136382028460503,0.0,0.0,0.0,0.0,0.0,655.030029296875,0.620579600334167,17.0,1.0,0.754440009593964,12.0,0.0,1.24210000038147,0.0,0.0459195524454117,0.0,0.0,0.0,0.0,171.691421508789,1.0,2.77999997138977,581.0,208.725631713867,0.0213493481278419,1.0,12.7042417526245,29.0,1.0,0.0,13.0050001144409,7.26752424240112,0.0,5.17479181289673,4.0,2.40000009536743,0.840208649635315,1.34915363788605,0.0,0.0,0.0,0.444444447755814,3.0,0.323801517486572,0.0,33.2648735046387,3.0,0.0,19.9089260101318,98.0,13.005,20.9965553283691,5.17479191438763,3.0,31.0482978820801,1.0,2.4,0.0,2.95542764663696,0.0,30.9928302764893,1200.4599609375,1.0,1.10296475887299,0.0,5.34781932830811,27.3249225616455,12.0,0.0,1.63417851924896,7.73912763595581,0.0,1445.34655761719,0.0,20.0,0.125405818223953,0.0,18.0,2117.51586914062,29.0,0.0,2029.86047363281,49.6599998474121,0.0,404.503234863281,1577.84594726562,0.0,0.0,0.0641500279307365,0.0,0.255344897508621,14.303277015686,0.396968424320221,15.9959230422974,-0.113865196704865,0.00148114003241062,5.0,0.71921294927597,0.000485346652567387,126.84676361084,-0.0565390512347221,639.4443359375,11.8500003814697,0.406343549489975,54.1735954284668,1.0,0.389933615922928,1.0860161781311,3.5059,0.0,0.142857149243355,0.0,0.0,0.0,7.0,326.417205810547,0.800000011920929,1.0,0.0,9.8441276550293,396.826110839844,0.230964407324791,0.0,36.4387245178223,24.1531181335449,5.69032859802246,0.0,0.0,1.0362104177475,4.26361179351807,0.0,2.0,0.0,199.570449829102,1.56660902500153,3.00054216384888,0.0,-242.618225097656,0.543290555477142,1.84317934513092,2.27241086959839,-30.0204772949219,1.55821192264557,1.5428124666214,0.882829666137695,20.0,8.90736103057861,0.0,0.0,0.563910663127899,0.0,104.971588134766,49.66,0.19425031542778,0.180236428976059,20.0,-127.614196777344,0.344310343265533,0.0,1.26800000667572,2.0,0.769035577774048,5.16992521286011,-15.7904005050659,1.0,0.03125,1.0,274.0,0.136760577559471,0.194826200604439,0.0,-0.348250716924667,8.0,0.0,70.7083,98.0,0.0,4.0,12.6983060836792,0.0,1.0,8.66470336914062
-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%29,10.5157642364502,0.0,12.3809719085693,18.3979549407959,7.40738010406494,0.0,5.95100212097168,0.0,2.73508024215698,11.9145402908325,0.0,4.35023355484009,95.6656036376953,189.00129699707,4.37547540664673,0.0,316.252994537354,2.929039478302,12.0,2.15078997612,14.0,4.76491069793701,0.0,0.0,0.392829418182373,0.959624290466309,223.729598999023,-0.744229316711426,8.69190216064453,0.0361295826733112,2.0,0.0,-0.0764376819133759,14.4929752349854,0.166666666666667,0.0,0.166171491146088,0.183785229921341,12.0,2.0,0.0,0.0240863878279924,0.0,0.0,0.0,0.445662260055542,1.0,0.0,0.0,0.0,0.0,1094.06994628906,0.607170581817627,21.0,2.0,1.150306224823,12.0,0.0,0.45100000500679,0.0,0.040033396333456,0.0,0.0,0.0,0.0,271.738830566406,2.0,2.45000004768372,1336.0,514.818908691406,0.0892223417758942,2.0,17.9169254302979,34.0,2.0,0.0,19.3263893127441,6.53725910186768,0.0,8.39273357391357,4.0,5.5,0.444009989500046,2.42410349845886,0.0,0.0,0.16666667163372,0.5,6.0,0.622008442878723,0.0,81.6784896850586,6.0,0.16666667163372,32.9456062316895,116.0,19.3263888888889,33.7812957763672,8.39273356401384,6.0,45.5502052307129,2.0,5.5,0.0714285746216774,4.1960277557373,0.0,44.6648025512695,1667.73034667969,2.0,2.45641565322876,0.0,6.05889081954956,39.6570434570312,12.0,0.100000001490116,2.29208898544312,7.19888210296631,0.0,1921.26965332031,0.0,24.0,0.237823992967606,0.0,23.0,2679.2119140625,39.0,0.0,2684.82641601562,107.699996948242,0.0,445.261749267578,2304.10888671875,0.0,0.0,0.0,0.0,0.417150765657425,26.6073112487793,0.16666667163372,31.9720726013184,-0.197988972067833,0.0268295016139746,4.0,0.201184466481209,0.00239838822744787,143.392364501953,-0.0291982628405094,1267.42785644531,11.9961776733398,0.519747376441956,77.9181442260742,2.0,0.254715234041214,1.53277575969696,4.816,0.0,0.86079204082489,0.0,0.0,0.0,8.0,406.191864013672,1.0,2.0,0.0,13.0912628173828,769.544921875,0.334428250789642,0.0,47.1366882324219,26.7819976806641,7.55947732925415,0.0,0.0,1.63656973838806,5.90497207641602,0.0,2.0,0.0,262.799499511719,1.96641826629639,3.87930035591125,0.0,-497.882965087891,0.567366063594818,2.05671525001526,2.61803865432739,-51.1361465454102,1.72007620334625,0.203400999307632,1.01465225219727,24.0,3.07406187057495,0.0,0.0,0.659902155399323,0.0,175.810592651367,107.7,0.206789791584015,0.115655697882175,24.0,-333.079406738281,1.64150857925415,0.0,-0.245000004768372,2.0,0.665571749210358,5.52356195449829,-34.2096405029297,4.0,0.0,2.0,492.0,0.0555555559694767,0.0730179771780968,0.0,-0.37200939655304,13.0,0.0,89.1756,116.0,0.0,0.0,17.0351696014404,0.0,4.0,10.7857303619385
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,6.1911826133728,0.0,18.3869972229004,23.0691928863525,4.24740028381348,0.0,2.53791379928589,0.0,0.928344547748566,7.62167835235596,0.0,1.66957592964172,59.9039001464844,181.76399230957,3.65859222412109,0.0,224.177994728088,1.09218013286591,0.0,0.709787964820862,16.0,3.14575481414795,2.0,0.0,0.106442339718342,0.141421362757683,0.0,-0.105002574622631,21.215217590332,0.0,2.0,0.0,-0.0113704362884164,0.0,0.823529411764706,0.0,0.0,0.168252915143967,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.420026063919067,0.0,0.0,0.0,0.0,0.0,2095.03002929688,0.893557667732239,3.0,0.0,0.881471157073975,0.0,0.0,-3.40459990501404,0.0,0.0256403107196093,0.0,0.0,0.0,1.0,354.9619140625,0.0,2.77999997138977,941.0,350.160583496094,0.0443710125982761,2.0,10.1855020523071,16.0,1.0,0.0,18.0,0.649164915084839,0.0,15.0588235855103,18.0,15.0,0.843794882297516,0.288675129413605,0.0,0.0,0.0,0.5,3.0,0.0,13.0,89.8364639282227,3.0,0.0,19.4944458007812,68.0,18.0,18.2458248138428,15.0588235294118,1.0,18.0520210266113,0.0,15.0,0.0666666701436043,0.492799282073975,0.0,16.9965553283691,848.897766113281,0.0,4.14462566375732,0.0,0.348461717367172,14.6644620895386,0.0,0.0,0.0,0.246399641036987,0.0,834.167785644531,1.0,17.0,0.158592119812965,0.0,18.0,822.486511230469,50.0,0.0,763.073791503906,32.6699981689453,0.0,630.274291992188,691.538146972656,0.0,0.0,0.0,0.0,0.0618683211505413,36.6006240844727,0.0,16.0168190002441,-0.0366798937320709,0.0339780114591122,0.0,0.0,-0.0256960652768612,496.098541259766,-0.00233474373817444,621.7490234375,11.9989995956421,0.43272653222084,23.3269214630127,1.0,0.347777634859085,1.38907015323639,5.3007,0.0,0.0,0.0,12.0,0.0,0.0,563.186401367188,1.0,0.0,0.0,12.4950637817383,555.568603515625,0.0,0.0,50.7393760681152,16.1604270935059,7.85312223434448,0.0,0.0,0.157735019922256,5.35199308395386,0.0,0.0,0.0,67.0878677368164,0.111535504460335,3.47465872764587,0.0,-66.180419921875,0.536317586898804,0.0788675099611282,2.22244310379028,-7.16649341583252,1.44650459289551,11.5913009643555,0.934444844722748,17.0,0.0,0.0,0.0,0.598252296447754,0.0,42.2837562561035,32.67,0.173629969358444,0.0455642491579056,17.0,-41.7118148803711,1.02360343933105,0.0,6.7649998664856,14.0,1.0,5.16992521286011,-4.51685619354248,14.0,0.0,0.0,413.0,0.0,0.0,0.0,-0.275305777788162,15.0,0.0,79.503,68.0,0.0,0.0,13.4768447875977,0.0,14.0,8.80806064605713
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,3.20102000236511,0.0,2.96300196647644,4.99741125106812,2.12665247917175,0.0,1.37965285778046,0.0,2.68160247802734,7.19338083267212,0.0,0.537457466125488,29.1236000061035,14.3238401412964,1.46708202362061,0.0,126.05099773407,0.0,0.0,0.0,5.0,3.2210738658905,0.0,0.0,0.380809158086777,0.120710678398609,134.647064208984,-0.462925553321838,1.0,0.0,0.0,0.0,-0.09743931889534,0.81649661064148,0.5,1.0,0.0158113874495029,0.324373096227646,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.380357980728149,0.0,0.0,0.0,0.0,0.0,153.059997558594,0.619190871715546,6.0,2.0,0.752711057662964,0.0,0.0,-0.114100001752377,0.0,0.065675713121891,0.0,0.0,0.0,1.0,79.41552734375,0.0,1.12999999523163,96.0,96.540428161621,0.11352426558733,2.0,8.42336654663086,9.0,1.0,0.0,9.0,5.41333723068237,0.0,4.83950614929199,9.0,3.55555558204651,0.612038195133209,0.5,0.0,0.0,0.0,0.400000005960464,6.0,0.16666667163372,2.0,6.86027526855469,6.0,0.0,12.4033708572388,34.0,9.0,10.0761938095093,4.83950617283951,4.0,11.8510341644287,3.0,3.55555555555556,0.0,1.08925569057465,0.0,11.7955665588379,261.248962402344,3.0,0.0,0.0,1.20710682868958,10.0438623428345,0.0,0.0,0.0,0.804737865924835,0.0,263.628570556641,1.0,8.0,0.293568402528763,0.0,9.0,284.332672119141,16.0,,241.509704589844,96.9800033569336,0.0,223.48274230957,144.633926391602,0.0,0.0,0.0,0.0,0.255220711231232,9.27044868469238,0.0,16.0169315338135,-0.131692856550217,0.0570121109485626,0.0,0.0,-0.0194794684648514,85.3715896606445,-0.117917880415916,435.355682373047,11.9989995956421,0.442008435726166,58.4163551330566,1.0,0.194680511951447,1.26799869537354,-0.5451,0.0,0.646330416202545,0.0,0.0,0.0,0.0,221.750686645508,0.666666686534882,2.0,0.0,4.61131620407104,269.568267822266,0.375972777605057,0.0,15.6535511016846,23.5204296112061,2.21224331855774,0.0,0.0,0.203561648726463,1.25200533866882,0.333333343267441,1.0,0.0,136.379104614258,0.151606187224388,0.654852211475372,0.5,-165.78742980957,0.445632249116898,0.0591247007250786,0.280117720365524,-34.895923614502,0.065618097782135,0.0130188101902604,0.0,8.0,0.0,0.0,1.0,0.0,0.0,48.841423034668,96.98,0.233517661690712,0.192047834396362,8.0,-59.373420715332,0.567327439785004,0.0,-0.857999980449677,2.0,0.624027192592621,4.16992521286011,-12.4972705841064,4.0,0.0,3.0,63.0,0.0,0.0,0.0,-0.394356518983841,4.0,,29.9423,34.0,0.0,0.0,7.27602100372314,0.0,4.0,4.21874380111694
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,2.74318218231201,,3.45492386817932,5.28810548782349,1.89384686946869,,1.30671286582947,0.0,3.38641929626465,7.50088262557983,,0.901047587394714,35.2378005981445,12.4270544052124,1.72858834266663,,84.076997756958,0.20412415266037,6.0,0.0,4.0,5.76818132400513,0.0,0.0,0.320923089981079,0.16666667163372,0.0,-0.125991493463516,6.08364343643188,0.0,1.0,0.0,-0.0188615377992392,3.04182171821594,0.0,,0.0,0.157267838716507,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.133333265781403,,,0.0,0.0,,183.0,0.679076910018921,6.0,,0.26659944653511,6.0,,1.84979999065399,,0.0329872071743011,,0.0,0.0,,61.8618011474609,0.0,2.23000001907349,42.0,24.2863807678223,0.0197789892554283,1.0,3.00503206253052,5.0,,0.0,5.14285707473755,5.38604307174683,0.0,2.34375,0.0,1.5,0.517741560935974,0.288675129413605,,0.0,0.0,0.25,0.0,0.0,0.0,6.51430225372314,0.0,0.0,7.0,30.0,5.14285714285714,7.0,2.34375,0.0,8.0,0.0,1.5,0.0,0.40824830532074,0.0,5.0,310.962677001953,0.0,1.85053586959839,,0.433012694120407,1.0,6.0,0.0,1.0,0.40824830532074,0.0,320.438293457031,0.0,7.0,0.3268823325634,0.0,7.0,355.858245849609,15.0,,213.793838500977,0.0,0.0,301.822631835938,36.9196434020996,0.0,,0.0,0.0,0.00145821506157517,8.74565601348877,0.102062076330185,12.1500682830811,-0.000488055811729282,-0.000225165713345632,1.0,0.102062076330185,-1.5397899915115e-05,108.098930358887,-4.88075784232933e-07,118.492820739746,11.8500003814697,0.468260794878006,15.6491241455078,,0.240004003047943,1.16963672637939,1.995,0.0,0.0,0.0,0.0,,5.0,204.96076965332,0.333333343267441,0.0,,4.38675117492676,80.4657363891602,0.0,0.0,17.6543445587158,9.95628547668457,2.41068363189697,0.0,0.0,0.19245009124279,1.65470051765442,0.0,0.0,,96.8618469238281,0.16666667163372,0.940455734729767,0.0,-38.0270805358887,0.568042695522308,0.128300055861473,0.534377872943878,-5.6928391456604,0.303561210632324,3.42176008224487,0.0641500279307365,7.0,0.0,0.0,0.0,0.0,0.0,29.2350959777832,0.0,0.0899037942290306,0.157976180315018,7.0,-11.4774332046509,0.104593388736248,0.0,2.47399997711182,0.0,1.0,3.80735492706299,-1.71822762489319,0.0,0.0,0.0,45.0,0.0320750139653683,0.0320750139653683,0.0,-0.210179626941681,3.0,,31.179,30.0,,1.0,5.11288404464722,0.0,0.0,3.3938467502594
-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%2C1-4H3,11.456976890564,2.0,8.77920532226562,14.1613359451294,9.71830940246582,0.0,6.34292984008789,0.0,0.183986112475395,10.1582145690918,0.0,4.81333684921265,94.714599609375,126.716384887695,3.44204235076904,0.0,338.209991455078,3.73782420158386,0.0,2.56253910064697,10.0,5.13697290420532,0.0,1.0,0.298738658428192,1.30723750591278,142.962188720703,-0.720235109329224,5.49202013015747,0.0645497217774391,4.0,0.0,-0.0645220354199409,14.7560434341431,0.0,0.0,0.350518107414246,0.157188579440117,3.0,0.0,1.53874456882477,0.0564018338918686,0.0,0.0,3.0,0.513776421546936,0.0,0.0,0.0,0.0,0.0,2266.07006835938,0.701261341571808,5.0,1.0,1.6906852722168,0.0,0.0,0.391999989748001,0.0,0.0300017949193716,0.0,2.0,0.0,1.0,253.051849365234,2.0,2.77999997138977,1467.0,610.087890625,0.136998936533928,6.0,10.8262205123901,49.0,3.0,0.0,22.2908096313477,3.55885887145996,0.0,9.46745586395264,2.0,5.51770114898682,0.864997386932373,2.53575944900513,0.0,0.200000002980232,0.16666667163372,0.400000005960464,6.0,1.18995404243469,5.0,53.9286956787109,6.0,0.235702261328697,31.0068016052246,132.0,22.2908093278464,30.1552925109863,9.46745562130178,7.0,44.8664131164551,2.0,5.51770095793419,0.928317785263062,6.38302421569824,0.0,57.9655265808105,1783.03979492188,2.0,5.73597860336304,0.0,7.42681550979614,56.3021469116211,0.0,0.0,6.37799167633057,9.33353137969971,0.0,2045.14758300781,0.0,27.0,0.243059158325195,1.33748066425323,26.0,2795.91064453125,53.0,0.0,3322.1025390625,93.1399993896484,0.0,457.747741699219,3302.05419921875,0.0,0.0,0.0,0.0,0.870891332626343,38.2025871276855,0.0,16.0066528320312,-0.450433939695358,0.0119366915896535,0.0,0.0,0.0978848561644554,241.799377441406,-0.145314767956734,1448.26379394531,11.9884271621704,0.399491846561432,56.7814064025879,0.0,0.214956417679787,1.41816961765289,1.1616,0.0,1.09913980960846,2.11227893829346,1.0,0.0,0.0,421.254638671875,0.666666686534882,1.0,0.0,15.7806034088135,1015.61145019531,0.237988710403442,2.0,57.355411529541,18.0223770141602,8.83952713012695,0.0,0.0,2.59340453147888,7.18122243881226,0.0,5.0,0.0,179.455276489258,2.49055099487305,5.14895248413086,0.0,-432.652404785156,0.50490128993988,2.71952247619629,2.91905474662781,-38.7590293884277,1.97462999820709,0.153663992881775,1.23979723453522,27.0,7.17539262771606,0.0,1.0,0.749907076358795,2.47687101364136,107.800575256348,94.34,0.294287651777267,0.121882624924183,27.0,-259.898590087891,1.94008803367615,0.0,1.02699995040894,2.0,0.762011289596558,5.70043992996216,-23.2829322814941,0.0,0.0,1.0,423.0,0.0,0.0,2.0,-0.379093617200851,9.0,0.0,92.9477,132.0,0.0,2.0,19.4827632904053,2.0,0.0,12.1619396209717
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,0.0,3.4681339263916,4.32079601287842,,0.0,,0.0,7.76150417327881,5.12611818313599,0.0,,14.775899887085,8.00431823730469,0.56485778093338,0.0,68.0349988937378,,0.0,,3.0,3.32837200164795,0.0,0.0,0.246300488710403,,0.0,-0.103483006358147,0.0,,2.0,0.0,-0.0374488011002541,0.0,0.0,0.0,,0.427681505680084,0.0,0.0,0.0,,0.0,0.0,0.0,0.363614022731781,0.0,0.0,0.0,0.0,0.0,80.0299987792969,0.753699541091919,3.0,0.0,0.316666394472122,0.0,0.0,-1.0025999546051,0.0,0.0404347293078899,0.0,0.0,0.0,0.0,91.1007843017578,0.0,1.35000002384186,18.0,38.2759437561035,0.0666090250015259,0.0,4.88740634918213,2.0,1.0,0.0,5.0,12.1176023483276,0.0,2.25,5.0,4.0,0.643978536128998,,0.0,0.0,,0.333333343267441,2.0,,0.0,3.11971354484558,2.0,,6.49444532394409,16.0,5.0,5.24582433700562,2.25,1.0,5.21792840957642,0.0,4.0,0.333333343267441,,0.0,2.33209204673767,,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,,0.0,,1.0,4.0,0.130730032920837,0.0,5.0,,11.0,0.0,,29.4300003051758,,347.665771484375,,,0.0,,0.0,0.125866964459419,8.17724227905273,,15.9949159622192,-0.0210136231034994,-0.0511213056743145,0.0,,0.00920144189149141,176.4052734375,0.0,146.071578979492,11.9938325881958,0.3325355052948,27.0774402618408,1.0,0.351995706558228,1.41094601154327,0.7317,0.0,0.0,0.0,0.0,0.0,0.0,262.035522460938,0.5,0.0,0.0,,110.094078063965,0.0,0.0,10.5227575302124,14.0577716827393,,0.0,0.0,,,0.0,0.0,0.0,85.6302490234375,,,0.0,-35.9775009155273,0.714796543121338,,,-13.0196676254272,,1.00520670413971,,4.0,0.0,,0.0,,0.0,29.7707080841064,41.11,0.125091403722763,0.163119152188301,4.0,-12.5081453323364,0.28780397772789,,0.23199999332428,0.0,1.0,3.32192802429199,-4.52649307250977,0.0,,0.0,19.0,,,0.0,-0.17974004149437,2.0,0.0,20.071,16.0,0.0,0.0,,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%29,7.44298601150513,0.0,14.3766031265259,17.5770587921143,5.2708568572998,0.0,4.12040996551514,0.0,4.87021493911743,10.3081569671631,0.0,3.07757043838501,81.5868988037109,92.4592056274414,2.42676877975464,0.0,285.064992904663,2.05220913887024,6.0,1.27523279190063,12.0,3.77535319328308,0.0,0.0,0.432191401720047,0.36873984336853,151.705368041992,-0.661027073860168,15.6577882766724,0.0,0.0,0.0,-0.0850832238793373,10.6466913223267,0.473684210526316,0.0,0.0372678004205227,0.216754674911499,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.487584680318832,0.0,0.0,0.0,0.0,0.0,1102.05004882812,0.567808628082275,7.0,1.0,0.868450582027435,6.0,0.0,1.87860000133514,0.0,0.044395063072443,0.0,0.0,0.0,1.0,212.370315551758,1.0,2.45000004768372,846.0,324.815643310547,0.0440168380737305,4.0,16.6045265197754,23.0,1.0,0.0,17.0526313781738,10.6297807693481,0.0,9.83364868164062,7.0,6.81656789779663,0.825741112232208,0.945705771446228,0.0,0.0,0.0,0.5,2.0,0.0833333358168602,7.0,47.8892364501953,3.0,0.0,36.3344345092773,84.0,17.0526315789474,24.0662136077881,9.8336483931947,3.0,29.0068683624268,0.0,6.81656804733728,0.0,1.66449689865112,1.0,28.8810997009277,1153.22277832031,1.0,0.0,0.0,2.31749081611633,30.6373195648193,6.0,0.0,0.0,2.72201633453369,0.0,1251.40393066406,0.0,19.0,0.138064563274384,0.0,19.0,1534.23889160156,38.0,0.0,1555.71618652344,40.5400009155273,0.0,459.8642578125,1372.50964355469,0.0,2.0,0.0,0.0,0.373131155967712,24.5489330291748,0.0833333358168602,34.970157623291,-0.168569728732109,-0.0904469639062881,2.0,0.107038088142872,0.125722497701645,82.9393615722656,-0.0274673625826836,935.382080078125,11.9985179901123,0.488723665475845,79.1849899291992,0.0,0.363438963890076,1.57925724983215,2.0432,2.0,0.5,0.0,0.0,0.0,4.0,347.254516601562,1.0,0.0,0.0,12.329610824585,531.117980957031,0.248059034347534,0.0,44.3730659484863,27.1506729125977,7.41583490371704,0.0,0.0,0.743748545646667,5.03468084335327,0.0,1.0,0.0,264.315155029297,1.05117642879486,3.20450973510742,0.0,-404.264099121094,0.60294896364212,1.15451741218567,2.29928851127625,-52.0343170166016,1.51010203361511,3.52913784980774,0.877377927303314,19.0,0.685006737709045,0.0,0.0,0.436116397380829,0.0,161.647109985352,43.37,0.258930623531342,0.169248566031456,19.0,-247.235656738281,0.773686528205872,0.0,3.21099996566772,4.0,0.751940965652466,5.24792766571045,-31.8226089477539,9.0,0.0,1.0,343.0,0.0277777779847383,0.0320644564926624,0.0,-0.331600069999695,11.0,0.0,78.7265,84.0,0.0,1.0,14.0875759124756,0.0,9.0,9.16823387145996
-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%29,6.74056482315063,0.0,13.125093460083,15.2342662811279,5.65913534164429,0.0,4.21049928665161,0.0,0.702658832073212,10.8606195449829,0.0,3.02671766281128,30.6247997283936,52.370548248291,1.72009789943695,0.0,228.191997528076,1.99130082130432,0.0,1.46201717853546,9.0,3.32342195510864,0.0,0.0,0.433631271123886,0.508522272109985,51.793285369873,-0.53211784362793,3.96540641784668,0.0,1.0,2.0,-0.0485964566469193,5.61932992935181,0.176470588235294,0.0,0.0656435489654541,0.272187381982803,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.226089552044868,0.0,0.0,0.0,0.0,0.0,436.070007324219,0.566368699073792,15.0,1.0,0.695002675056458,10.0,0.0,1.01590001583099,0.0,0.0385173857212067,0.0,0.0,0.0,1.0,140.051986694336,0.0,1.67999994754791,463.0,171.860656738281,0.0255394876003265,0.0,9.52460193634033,21.0,1.0,0.0,12.4567470550537,8.16242218017578,0.0,5.55765581130981,7.0,3.02972650527954,0.953749358654022,1.00886201858521,0.0,0.0,0.0,0.444444447755814,6.0,0.25,0.0,28.3523445129395,7.0,0.0,25.1166439056396,80.0,12.4567474048443,22.5822277069092,5.55765595463138,4.0,33.6116142272949,1.0,3.02972651605232,0.0,2.42963314056396,0.0,29.4144744873047,1036.65856933594,1.0,0.534522473812103,0.0,3.2659478187561,25.2457790374756,0.0,0.965489387512207,0.970983564853668,3.75915741920471,0.0,1202.75439453125,1.5,17.0,0.11290979385376,0.0,16.0,1630.3662109375,25.0,0.0,1345.96911621094,106.389999389648,0.0,445.479858398438,1000.39855957031,0.0,0.0,0.096225045621395,0.0,0.232532426714897,15.7168626785278,0.287457466125488,31.9720726013184,-0.187744572758675,0.168596476316452,0.0,0.397697448730469,-0.151890367269516,66.0067672729492,0.0579595826566219,610.214050292969,11.9962682723999,0.459334760904312,43.3193740844727,2.0,0.396163046360016,1.31253051757812,2.455,0.0,0.25,0.0,0.0,0.0,0.0,281.639953613281,0.800000011920929,1.0,0.0,9.17846202850342,345.606140136719,0.104154601693153,1.0,30.7451362609863,19.1536617279053,5.22352361679077,0.0,0.0,0.958498179912567,3.99032306671143,0.0,2.0,1.0,215.633178710938,1.17843973636627,2.8204391002655,0.0,-264.60791015625,0.627106249332428,1.17527985572815,1.93513536453247,-24.1657123565674,1.23141872882843,1.03205275535583,0.668068289756775,17.0,2.67269611358643,0.0,1.0,0.395653486251831,0.0,107.228591918945,106.39,0.259288936853409,0.197726115584373,17.0,-131.582397460938,0.389075338840485,0.0,1.67499995231628,0.0,0.895845413208008,5.0,-12.0169591903687,3.0,0.0684653222560883,2.0,238.0,0.137453347444534,0.165573254227638,4.0,-0.354671210050583,8.0,0.0,62.9018,80.0,0.0,0.0,11.5436058044434,0.0,3.0,7.70270872116089
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,2.88547134399414,0.0,2.33713912963867,5.04720401763916,2.29033637046814,0.0,1.33083724975586,0.0,2.96723175048828,9.49644947052002,0.0,0.471404522657394,33.3986015319824,15.0339136123657,2.21613001823425,0.0,108.125,0.117851130664349,0.0,0.0,3.0,6.20124530792236,0.0,0.0,0.284387171268463,0.355779260396957,16.9351482391357,-0.207095995545387,1.0,0.0,1.0,0.0,-0.0456862635910511,1.0,0.0,0.0,0.122474484145641,0.40080863237381,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.358767777681351,0.0,0.0,0.0,0.0,0.0,247.029998779297,0.715612828731537,0.0,0.0,0.521122515201569,5.0,0.0,0.947700023651123,0.0,0.0407960750162601,0.0,1.0,0.0,1.0,75.8211059570312,0.0,1.57000005245209,40.0,55.2143325805664,0.097863033413887,2.0,4.32245397567749,5.0,0.0,0.0,5.14285707473755,5.44200754165649,0.0,1.85185182094574,0.0,0.959999978542328,0.648057460784912,0.471404522657394,0.0,0.0,0.0,0.333333343267441,2.0,0.16666667163372,2.0,7.42842197418213,3.0,0.0,13.847728729248,32.0,5.14285714285714,9.50071144104004,1.85185185185185,2.0,13.9192867279053,1.0,0.96,0.0,1.13807117938995,0.0,10.1755409240723,412.799987792969,1.0,0.81649661064148,0.0,1.04044008255005,0.0,0.0,0.0,0.5,0.471404522657394,0.0,440.550811767578,0.5,7.0,0.439080744981766,0.0,7.0,535.55712890625,17.0,0.0,237.837112426758,56.6199989318848,0.0,308.568603515625,0.0,0.0,0.0,0.117851130664349,0.0,0.166126951575279,15.8520698547363,0.235702261328697,31.972677230835,-0.149864181876183,0.0878226011991501,0.0,0.117851130664349,-0.0210218951106071,140.365570068359,0.0,237.037857055664,11.9985370635986,0.368759423494339,28.1503257751465,0.0,0.0972921550273895,1.21645212173462,0.7088,0.0,0.0,0.0,0.0,0.0,0.0,232.934661865234,0.5,0.0,0.0,5.28041839599609,169.627334594727,0.0520275048911572,1.0,18.8079299926758,13.2792749404907,2.93846535682678,0.0,0.0,0.883489549160004,2.29753971099854,0.0,0.0,1.0,92.569091796875,0.749136328697205,1.78574120998383,0.0,-67.4105224609375,0.488924950361252,0.346410155296326,0.892693340778351,-14.8710508346558,0.302304536104202,0.898135304450989,0.0866025388240814,7.0,0.0,0.0,0.0,0.0,0.0,30.1315860748291,56.62,0.14726722240448,0.170866325497627,7.0,-21.9423770904541,0.493934690952301,0.0,-0.0450000017881393,0.0,0.947972476482391,3.80735492706299,-4.84058284759521,0.0,0.0645497217774391,1.0,36.0,0.151152268052101,0.0866025388240814,0.0,-0.291982769966125,2.0,0.0,30.46,32.0,1.0,0.0,5.27602100372314,0.0,0.0,3.30453038215637
-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%29,6.14849710464478,1.0,7.24847888946533,11.0552406311035,5.12524175643921,,4.04780149459839,0.0,0.82706218957901,9.70891571044922,0.0,3.36411070823669,63.7247009277344,59.2510185241699,2.96409726142883,,190.136995315552,2.09264492988586,10.0,1.38631558418274,8.0,4.77080821990967,0.0,0.0,0.374451279640198,0.255252510309219,85.4902267456055,-0.459829568862915,8.73702907562256,0.0,1.0,0.0,-0.0554392449557781,11.1401453018188,0.125,0.0,0.0410666055977345,0.264996498823166,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.356583535671234,,0.0,0.0,2.0,0.0,519.030029296875,0.625548720359802,14.0,1.0,0.768179535865784,11.0,0.0,1.73619997501373,0.0,0.0428197979927063,0.0,0.0,0.0,0.0,127.551002502441,0.0,2.45000004768372,362.0,156.6337890625,0.0762230679392815,0.0,8.7310676574707,21.0,0.0,0.0,11.484375,11.4635887145996,0.0,5.36507940292358,5.0,2.76543211936951,0.699252307415009,0.75809121131897,,0.0,0.0,0.5,3.0,0.136082768440247,0.0,30.0909690856934,3.0,0.0,16.9089260101318,74.0,11.484375,17.3286457061768,5.36507936507936,2.0,23.5455856323242,1.0,2.76543209876543,0.0,1.81439781188965,0.0,23.1587371826172,846.215026855469,1.0,1.07576775550842,0.0,2.83498930931091,18.9928302764893,11.0,0.0,1.01626551151276,3.97108125686646,0.0,968.264526367188,0.0,16.0,0.26811695098877,0.0,15.0,1294.69812011719,26.0,,1243.97448730469,41.8199996948242,0.0,366.065521240234,913.325561523438,0.0,,0.0,0.0,0.27905410528183,15.2612771987915,0.151374712586403,15.995922088623,-0.258491635322571,0.199997544288635,1.0,0.251375645399094,-0.0879223123192787,113.384498596191,0.00060497474623844,554.514526367188,11.8500003814697,0.397872269153595,44.3694343566895,1.0,0.241744995117188,1.32138526439667,2.7624,0.0,0.0,0.5,0.0,,7.0,282.470123291016,1.0,1.0,0.0,8.3441276550293,346.875885009766,0.189323753118515,0.0,31.1587238311768,19.3355255126953,4.62404251098633,0.0,0.0,0.570337891578674,3.08552765846252,0.0,1.0,0.0,169.08561706543,0.765579283237457,2.14216327667236,0.0,-207.638687133789,0.566929399967194,0.857429087162018,1.42868208885193,-25.0339088439941,0.969816863536835,3.01439046859741,0.464180260896683,16.0,3.14734530448914,0.0,0.0,0.250395506620407,0.0,76.3515853881836,41.82,0.283342331647873,0.230691328644753,16.0,-93.7604370117188,0.842664301395416,0.0,2.29200005531311,0.0,0.810676217079163,4.90689039230347,-11.3042058944702,2.0,0.0,1.0,194.0,0.0518340393900871,0.0675251036882401,0.0,-0.325481712818146,7.0,,60.5638,74.0,,2.0,10.6733617782593,0.0,2.0,7.30886173248291
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,4.36928701400757,2.0,4.45887613296509,6.34335374832153,3.55187177658081,0.0,2.93724489212036,0.0,8.03401374816895,7.54720163345337,0.0,2.07214522361755,38.6888008117676,15.7514982223511,1.78105938434601,0.0,132.073996543884,1.23621129989624,6.0,0.668470025062561,5.0,4.73680686950684,0.0,0.0,0.31705766916275,0.192386731505394,123.976257324219,-0.331977516412735,2.44948983192444,0.0,0.0,0.0,-0.0826235190033913,6.89817905426025,0.0,0.0,0.0138888889923692,0.344112575054169,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125000014901161,0.0,0.0,0.0,0.0,0.0,199.029998779297,0.68294233083725,9.0,1.0,0.715079665184021,6.0,0.0,-0.356000006198883,0.0,0.0701298788189888,0.0,0.0,0.0,0.0,85.6336135864258,0.0,1.89999997615814,108.0,89.6632843017578,0.016303401440382,0.0,8.79353141784668,11.0,0.0,1.0,6.69421482086182,12.1323194503784,0.0,2.55999994277954,0.0,1.24099719524384,0.73182600736618,0.622008442878723,0.0,0.5,0.0,0.400000005960464,3.0,0.0833333358168602,1.0,8.58684635162354,3.0,0.0,12.3234071731567,52.0,6.69421487603306,12.6604595184326,2.56,0.0,17.7670211791992,1.0,1.2409972299169,0.0,1.29197371006012,0.0,12.9925518035889,427.274810791016,1.0,0.0,0.0,1.95425176620483,7.77074480056763,6.0,0.0,0.0,2.23966002464294,0.0,490.998901367188,0.0,11.0,0.280775666236877,0.0,10.0,658.041564941406,16.0,0.0,461.595001220703,38.689998626709,0.0,230.127166748047,220.76725769043,0.0,0.0,0.117851130664349,0.0,0.358482718467712,10.3912420272827,0.234708055853844,15.996919631958,-0.242228090763092,0.0846905708312988,3.0,0.330230087041855,-0.0559304244816303,129.561004638672,0.0349875167012215,370.766510009766,11.8500003814697,0.438888520002365,54.0904998779297,0.0,0.277190685272217,1.10679316520691,1.1209,0.0,0.0,0.447213590145111,0.0,0.0,3.0,241.832214355469,0.666666686534882,0.0,0.0,5.20286798477173,253.212158203125,0.350113123655319,1.0,18.7267570495605,24.8332290649414,2.94723916053772,0.0,0.0,0.343271672725677,2.03756427764893,0.0,0.0,0.0,112.271202087402,0.418364018201828,1.35615253448486,0.0,-117.55436706543,0.542904615402222,0.357420712709427,0.885225236415863,-29.2572708129883,0.499630033969879,0.126736000180244,0.21403905749321,11.0,1.65096366405487,0.0,0.0,0.0907282754778862,0.0,39.755615234375,38.69,0.215978667140007,0.207999840378761,11.0,-41.6264038085938,0.103418245911598,0.0,1.14199995994568,0.0,0.649886846542358,4.32192802429199,-10.3600997924805,0.0,0.0294627826660872,1.0,86.0,0.0580769516527653,0.058547168970108,0.0,-0.3603635430336,4.0,0.0,34.2298,52.0,0.0,0.0,6.97469139099121,0.0,0.0,4.86017322540283
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.74318218231201,,2.29559659957886,4.33075428009033,1.89384686946869,,1.30671286582947,0.0,0.920625567436218,8.19937992095947,0.0,0.901047587394714,35.6720008850098,9.00265502929688,2.0351574420929,,107.518997192383,0.20412415266037,6.0,0.0,4.0,5.88618183135986,0.0,0.0,0.511838614940643,0.188982233405113,0.0,-0.198028191924095,6.08364343643188,0.0,0.0,0.0,-0.0465525686740875,3.04182171821594,0.0,0.0,0.0,0.337058454751968,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.352950394153595,,,0.0,0.0,,102.01000213623,0.488161414861679,6.0,,0.188867583870888,6.0,,1.77209997177124,,0.0308095030486584,,0.0,0.0,,38.7326316833496,0.0,2.00999999046326,42.0,14.9854917526245,2.66106003898869e-09,0.0,2.44454622268677,5.0,,0.0,5.14285707473755,23.8549060821533,0.0,2.34375,0.0,1.5,0.436286270618439,0.288675129413605,,0.0,0.0,0.25,0.0,0.0,0.0,4.67190074920654,0.0,0.0,14.7127532958984,30.0,5.14285714285714,8.95173740386963,2.34375,0.0,11.9034748077393,0.0,1.5,0.0,0.40824830532074,0.0,8.90347480773926,338.915740966797,0.0,0.0,,0.433012694120407,2.95173740386963,6.0,0.0,0.0,0.40824830532074,0.0,351.276214599609,0.0,7.0,0.469931423664093,0.0,7.0,386.591156005859,12.0,,229.686569213867,0.0,0.0,281.680511474609,38.188850402832,0.0,,0.0,0.0,0.0253398139029741,5.88603496551514,0.102062076330185,34.9688529968262,-0.00822960771620274,-0.0041178073734045,1.0,0.102062076330185,-0.000310150673612952,-6.66940498352051,-1.23409672596608e-05,108.980995178223,11.8500003814697,0.524328827857971,21.7913875579834,,0.14755143225193,1.32158041000366,2.34,1.0,0.0,0.0,0.0,,5.0,137.505554199219,0.333333343267441,0.0,,4.5206446647644,53.2003173828125,0.0,0.0,16.0739650726318,8.67843627929688,2.4776303768158,0.0,0.0,0.218217894434929,1.73200392723083,0.0,0.0,,144.174957275391,0.188982233405113,0.985086858272552,0.0,-55.7806816101074,0.444301098585129,0.145478591322899,0.560145676136017,-13.1129503250122,0.31843826174736,3.14033842086792,0.0727392956614494,7.0,0.0,0.0,0.0,0.0,0.0,40.611270904541,0.0,0.101906009018421,0.187653392553329,7.0,-15.712329864502,1.15243965481682e-08,0.0,1.60399997234344,0.0,1.0,3.80735492706299,-3.69366240501404,0.0,0.0,0.0,45.0,0.0320750139653683,0.0363696478307247,0.0,-0.199085682630539,3.0,,31.452,30.0,,0.0,5.11288404464722,0.0,0.0,3.3938467502594
-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%29,8.48093032836914,0.0,6.96677589416504,12.4966592788696,6.18097400665283,0.0,4.98884916305542,0.0,0.338226616382599,10.9036626815796,2.0,2.96899318695068,83.9918975830078,99.2592697143555,4.02593755722046,3.0,316.356000900269,1.96641004085541,0.0,1.34123980998993,13.0,5.40211343765259,1.0,0.0,0.306292772293091,0.57284140586853,101.169097900391,-0.747397303581238,2.40685200691223,0.0,0.0,0.0,-0.0661073327064514,5.34212827682495,0.380952380952381,1.0,0.0240562614053488,0.128129065036774,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.462965428829193,0.0,0.0,0.0,0.0,0.0,1469.10998535156,0.693707227706909,4.0,0.0,1.69274306297302,10.0,0.0,-0.150399997830391,0.0,0.0537061728537083,0.0,4.0,0.0,0.0,244.8310546875,0.0,1.24000000953674,1053.0,597.422119140625,0.120347782969475,6.0,18.9545936584473,21.0,0.0,0.0,16.3718814849854,1.64911234378815,0.0,8.44444465637207,5.0,5.731529712677,0.588171660900116,1.21886551380157,0.0,0.0,0.0,0.461538463830948,9.0,0.117851130664349,4.0,44.5802459716797,11.0,0.0,41.2631645202637,96.0,16.3718820861678,33.7341079711914,8.44444444444444,8.0,43.2590675354004,5.0,5.7315296566077,0.0,2.04248833656311,0.0,36.5402870178223,1633.17199707031,3.0,0.0,0.0,2.99949240684509,36.0811233520508,0.0,2.01364183425903,0.0,2.52201461791992,0.0,1805.58056640625,0.0,21.0,0.322161138057709,0.0,20.0,2270.97607421875,42.0,0.0,1727.99755859375,220.399993896484,0.0,492.911163330078,1537.13537597656,0.0,0.0,0.235702261328697,0.0,0.400347799062729,32.8705558776855,0.367851138114929,31.9742660522461,-0.288302630186081,0.0832501947879791,0.0,0.308222562074661,0.00632217526435852,230.155303955078,0.0171732269227505,1449.63928222656,11.9985609054565,0.525991201400757,71.178840637207,0.0,0.168118312954903,1.5994393825531,1.2275,0.0,0.0,0.0,0.0,0.0,0.0,412.117797851562,0.857142865657806,0.0,0.0,13.4667634963989,1005.62524414062,0.170295342803001,2.0,48.0094451904297,31.9057788848877,9.38737010955811,0.430674374103546,0.0,1.25884675979614,7.46866369247437,2.58941793441772,1.0,5.0,181.962493896484,2.01977753639221,5.88221168518066,0.0,-444.014007568359,0.610482752323151,1.70295691490173,4.74275922775269,-39.273063659668,2.94334697723389,0.0226201601326466,2.08979415893555,21.0,2.12515473365784,0.0,2.0,1.42625081539154,0.0,108.100326538086,220.4,0.14423705637455,0.0776097401976585,21.0,-263.779968261719,1.50394523143768,0.0,-0.250999987125397,2.0,0.829704642295837,5.32192802429199,-23.3313522338867,8.0,0.246399641036987,8.0,434.0,0.284187465906143,0.277662605047226,0.0,-0.312852382659912,12.0,0.0,86.6239,96.0,0.0,0.0,14.3720331192017,0.0,8.0,9.6478672027588
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,3.71708273887634,0.0,5.38091993331909,7.96854066848755,2.40109062194824,0.0,1.0496461391449,0.0,0.707525014877319,9.13381862640381,1.0,0.607710719108582,40.1720008850098,31.3991317749023,1.72283661365509,1.0,150.137998580933,0.394337564706802,0.0,0.16666667163372,7.0,4.083909034729,0.0,0.0,0.371608406305313,0.170555755496025,109.588241577148,-0.432908773422241,1.65096366405487,0.0,1.0,0.0,-0.0824940875172615,2.40685200691223,0.555555555555556,0.0,0.0215165745466948,0.283540487289429,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.572534441947937,0.0,0.0,0.0,0.0,0.0,394.040008544922,0.628391563892365,3.0,1.0,0.732050776481628,0.0,0.0,-0.479900002479553,0.0,0.0430341176688671,0.0,1.0,0.0,0.0,93.5935592651367,1.0,1.67999994754791,143.0,109.032707214355,0.108524732291698,3.0,6.40956449508667,9.0,1.0,0.0,10.0,8.59170532226562,0.0,5.76000022888184,10.0,5.53086423873901,0.784647762775421,0.569035589694977,0.0,0.0,0.0,0.428571432828903,2.0,0.235702261328697,3.0,15.4136590957642,3.0,0.0,18.036678314209,38.0,10.0,13.169939994812,5.76,3.0,15.1105937957764,1.0,5.53086419753086,0.0,1.20710682868958,1.0,12.6070861816406,506.337524414062,1.0,1.31037068367004,0.0,0.617851138114929,10.4474334716797,0.0,0.0,0.365148365497589,0.603553414344788,0.0,495.255218505859,0.0,9.0,0.216204792261124,0.0,10.0,499.298583984375,23.0,0.0,425.739562988281,88.620002746582,0.0,276.341094970703,297.954071044922,0.0,0.0,0.0,0.0,0.267620921134949,16.7896919250488,0.0,31.9720706939697,-0.100243918597698,-0.0597582273185253,0.0,0.0,0.0223692487925291,99.1001663208008,-0.0409503616392612,449.592071533203,11.9963550567627,0.367802113294601,48.4450187683105,0.0,0.256452858448029,1.54468381404877,-1.51,0.0,0.5,0.0,0.0,0.0,0.0,242.514755249023,0.75,0.0,0.0,6.85622787475586,282.519866943359,0.283959329128265,0.0,24.8323097229004,16.6081295013428,4.39714527130127,0.0,0.0,0.251847326755524,3.32417607307434,0.0,1.0,0.0,143.414581298828,0.199702873826027,2.02714014053345,0.0,-167.072189331055,0.604347229003906,0.206968367099762,1.18738877773285,-31.8368892669678,0.670563280582428,0.230304002761841,0.376270294189453,9.0,1.0,0.0,0.0,0.106932736933231,0.0,55.3478965759277,93.07,0.295259267091751,0.236818790435791,9.0,-64.4780654907227,0.864783704280853,0.0,-1.49500000476837,4.0,0.716040670871735,4.32192802429199,-12.286789894104,5.0,0.0,2.0,98.0,0.0,0.0,0.0,-0.349697142839432,6.0,0.0,42.1196,38.0,0.0,0.0,7.98312759399414,0.0,5.0,4.680739402771
-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%29,24.2530994415283,0.0,71.6888656616211,78.2580261230469,19.0266170501709,0.0,15.8087511062622,0.0,0.0831419602036476,12.9514112472534,3.0,13.1508207321167,203.248397827148,674.460144042969,6.29541301727295,0.0,710.563988685608,9.19588184356689,30.0,7.29618787765503,27.0,5.68001699447632,2.0,0.0,0.491827338933945,1.86473214626312,211.869384765625,-2.12027263641357,19.4880809783936,0.0646305605769157,0.0,0.0,-0.0743575394153595,39.8838005065918,0.157894736842105,0.0,0.31756791472435,0.0701452046632767,30.0,4.0,0.0,0.0186572354286909,0.0,0.0,0.0,0.222470730543137,2.0,0.0,0.0,0.0,0.0,4404.18017578125,0.508172631263733,52.0,2.0,2.19073748588562,30.0,0.0,-1.88810002803802,0.0,0.0511205568909645,0.0,0.0,0.0,0.0,716.687927246094,0.0,3.22000002861023,12962.0,3089.64892578125,0.00349796004593372,0.0,72.0965347290039,90.0,5.0,0.0,41.6288070678711,1.43583297729492,0.0,18.0697269439697,3.0,10.5024003982544,0.945736169815063,5.53934621810913,0.0,0.0,0.577350258827209,0.481481492519379,14.0,1.34550678730011,0.0,472.658721923828,16.0,0.235702261328697,72.9166793823242,282.0,41.6288088642659,78.585693359375,18.0697278911565,16.0,101.971138000488,4.0,10.5024005486968,0.0,9.75463104248047,2.0,112.312637329102,4169.2626953125,3.0,0.0,0.0,15.1041641235352,117.219635009766,30.0,2.27475023269653,0.0,22.2847156524658,0.0,4957.83544921875,0.0,57.0,0.0804443135857582,0.0,52.0,7233.2666015625,79.0,0.0,7801.00830078125,294.459991455078,0.0,975.701110839844,7354.96240234375,0.0,0.0,0.0,0.0,0.799734055995941,44.7465896606445,0.427491962909698,31.9730758666992,-0.212200790643692,-0.092287115752697,13.0,0.787201344966888,-0.193650022149086,19.4111976623535,-0.0661605224013329,5119.62841796875,11.8500003814697,0.390039324760437,149.014083862305,5.0,0.437043309211731,1.1603661775589,8.5472,0.0,4.25197792053223,0.0,0.0,0.0,17.0,603.490844726562,0.928571403026581,0.0,0.0,27.5303115844727,2601.65502929688,0.178405731916428,0.0,99.1574096679688,60.7092628479004,16.5666046142578,0.275444269180298,0.0,3.23224592208862,12.7015790939331,1.95848047733307,3.0,1.0,584.079650878906,4.06293201446533,8.55436515808105,0.0,-2517.97314453125,0.547856092453003,4.86144018173218,5.8026647567749,-88.304817199707,3.99051833152771,3.56492161750793,2.29762935638428,57.0,18.88157081604,0.0,0.0,1.47760057449341,0.0,693.6357421875,300.12,0.298490583896637,0.0689190328121185,57.0,-2990.27075195312,0.273743450641632,0.0,1.7610000371933,0.0,0.821594297885895,6.70043992996216,-104.868202209473,9.0,0.0,6.0,2337.0,0.147771224379539,0.211281001567841,1.0,-0.303004264831543,26.0,0.0,193.9072,282.0,0.0,4.0,37.2081680297852,0.0,9.0,24.6847095489502
-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%29,10.7594470977783,1.0,9.0245475769043,17.211483001709,8.69339942932129,0.0,6.99975633621216,0.0,0.0,9.4650993347168,0.0,5.34483909606934,99.2518005371094,179.544357299805,6.91005849838257,0.0,330.241992950439,3.19776630401611,6.0,2.0722393989563,17.0,4.3419451713562,0.0,0.0,0.20018270611763,0.607871890068054,70.4997100830078,-0.46196374297142,19.8612461090088,0.0,1.0,0.0,-0.0360625497996807,11.4403142929077,0.285714285714286,0.0,0.025000000372529,0.17017275094986,5.0,0.0,0.0,0.0,0.0,0.090909093618393,4.0,0.413876354694366,0.0,0.0,0.0,0.0,0.0,2831.07006835938,0.799817323684692,7.0,1.0,1.84574687480927,11.0,0.0,-1.80219995975494,0.0,0.0422254353761673,0.0,1.0,0.0,2.0,385.025787353516,0.0,2.77999997138977,2141.0,888.528137207031,0.0741874650120735,7.0,20.3269939422607,33.0,0.0,0.0,20.7270412445068,3.59597444534302,0.0,11.1111106872559,5.0,6.84297513961792,0.803520321846008,1.21886551380157,0.0,0.0,0.0,0.470588237047195,4.0,0.117851130664349,10.0,82.7066802978516,5.0,0.0,29.3488788604736,128.0,20.7270408163265,31.0181159973145,11.1111111111111,6.0,40.263988494873,3.0,6.84297520661157,0.0,2.60092878341675,0.0,37.1250495910645,1564.6083984375,3.0,1.55316507816315,0.0,3.91007947921753,31.1003189086914,6.0,1.31037068367004,0.854574024677277,4.62159204483032,0.0,1754.20861816406,1.4633172750473,28.0,0.401479572057724,0.0,26.0,2248.57763671875,57.0,0.0,2008.92224121094,72.3600006103516,0.0,623.324584960938,1681.29248046875,0.0,0.0,0.096225045621395,0.0,0.561092436313629,41.0854187011719,0.417703211307526,15.9959297180176,-0.313222765922546,0.0247021354734898,2.0,0.490369111299515,-0.06329395622015,416.041076660156,0.0447469837963581,1601.14575195312,11.8999996185303,0.539239346981049,54.3181076049805,1.0,0.143249735236168,1.48331964015961,1.7483,0.0,0.0,0.111111111938953,1.0,0.0,4.0,554.932678222656,0.888888895511627,1.0,0.0,15.6549215316772,1280.6240234375,0.101610317826271,2.0,61.2145843505859,29.2970333099365,9.60249137878418,0.0,0.0,1.05574464797974,6.95916938781738,0.0,1.0,2.0,138.891632080078,1.45271718502045,4.73915815353394,0.0,-320.521697998047,0.530203938484192,1.51280200481415,3.36687994003296,-25.0210762023926,2.27283525466919,3.2479248046875,1.10146379470825,28.0,1.20342600345612,0.0,1.0,0.64728307723999,0.0,96.3663864135742,79.87,0.165755107998848,0.090940110385418,28.0,-222.3857421875,1.27687621116638,0.0,1.05599999427795,3.0,0.89838969707489,5.70043992996216,-17.3602313995361,8.0,0.0322748608887196,3.0,736.0,0.176365107297897,0.154757931828499,0.0,-0.392804265022278,16.0,0.0,98.3364,128.0,0.0,1.0,18.192024230957,0.0,8.0,12.7415151596069
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,6.1151123046875,2.0,7.89940643310547,10.7181806564331,4.88443088531494,0.0,3.84427785873413,0.0,2.16446590423584,13.1162538528442,0.0,2.94460463523865,67.0607986450195,49.0246734619141,1.8383641242981,1.0,232.244998931885,1.40857458114624,0.0,0.946699976921082,9.0,5.98605394363403,0.0,0.0,0.288850516080856,0.721074879169464,46.1364898681641,-0.376970142126083,7.8177809715271,0.0,0.0,0.0,-0.0413456633687019,2.74635624885559,0.1875,0.0,0.167705103754997,0.28964227437973,0.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.442739814519882,0.0,0.0,0.0,0.0,0.0,814.059997558594,0.711149454116821,3.0,0.0,0.928099870681763,0.0,0.0,1.17110002040863,0.0,0.0405623838305473,0.0,0.0,0.0,2.0,163.714660644531,0.0,1.78999996185303,394.0,213.659088134766,0.0914716795086861,8.0,9.33791923522949,18.0,0.0,0.0,11.484375,6.50821113586426,0.0,5.91499996185303,3.0,3.5,0.971194088459015,0.606493055820465,1.0,0.111111111938953,0.0,0.444444447755814,6.0,0.117851130664349,8.0,24.0689926147461,6.0,0.0,29.5244197845459,72.0,11.484375,23.6123294830322,5.915,4.0,35.8535461425781,0.0,3.5,0.0,1.39616239070892,0.0,31.5990962982178,1196.32421875,0.0,0.0,0.0,1.9997581243515,27.5719432830811,0.0,0.0,0.0,2.49206042289734,0.0,1334.7373046875,0.0,16.0,0.171518296003342,0.0,15.0,1663.29089355469,31.0,0.0,1519.1923828125,82.3300018310547,0.0,433.666931152344,1155.04479980469,0.0,0.0,0.0,0.0,0.516918659210205,28.703311920166,0.20412415266037,31.973072052002,-0.282930165529251,-0.218888372182846,0.0,0.131094351410866,0.335050463676453,202.620483398438,-0.121891334652901,626.177062988281,11.8999996185303,0.44514411687851,39.2997589111328,0.0,0.302757531404495,1.48485803604126,0.4597,0.0,0.0,0.0,0.0,0.0,0.0,341.211944580078,0.800000011920929,0.0,0.0,10.3172674179077,445.305480957031,0.0961570665240288,2.0,36.1126861572266,19.4619693756104,6.41568565368652,0.0,0.0,1.58054578304291,5.22879409790039,0.0,1.0,0.0,138.591461181641,2.04629731178284,3.9660632610321,0.0,-180.871566772461,0.59697413444519,2.25974726676941,2.90135836601257,-19.8377914428711,1.93110454082489,1.37147521972656,0.97795855998993,16.0,0.0,0.0,0.0,0.599136173725128,0.0,66.4966583251953,82.33,0.148180171847343,0.0859243348240852,16.0,-86.7827911376953,0.980409979820251,0.0,0.188999995589256,0.0,0.90384292602539,4.90689039230347,-9.51823997497559,3.0,0.0,0.0,223.0,0.0912870913743973,0.0787234753370285,0.0,-0.37898325920105,8.0,0.0,60.5334,72.0,0.0,0.0,10.5102252960205,0.0,3.0,7.36017322540283
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,1.80209517478943,0.0,2.55132627487183,4.31229257583618,0.81649661064148,0.0,0.0,0.0,4.66200256347656,7.23342752456665,0.0,0.0,24.5764007568359,9.50950813293457,1.64002048969269,0.0,60.0549983978271,0.0,0.0,0.0,3.0,5.24886846542358,0.0,0.0,0.360846072435379,0.20412415266037,0.0,-0.129575490951538,0.0,0.0,1.0,0.0,-0.0284754894673824,1.0,0.25,0.0,0.0,0.274197518825531,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.153854951262474,0.0,0.0,0.0,0.0,0.0,124.0,0.639153897762299,4.0,0.0,0.229512482881546,0.0,0.0,1.8614000082016,0.0,0.0301230512559414,0.0,0.0,0.0,0.0,82.9270706176758,2.0,2.00999999046326,18.0,29.778112411499,0.0280466750264168,1.0,3.90831732749939,2.0,0.0,0.0,5.0,6.08793878555298,0.0,2.25,5.0,4.0,0.597601294517517,0.40824830532074,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,4.69115209579468,0.0,0.0,5.0,16.0,5.0,4.0,2.25,0.0,4.0,0.0,4.0,1.14471423625946,0.40824830532074,0.0,2.0,186.856338500977,0.0,1.88988161087036,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,2.0,163.763259887695,0.0,4.0,0.380312919616699,0.0,5.0,144.089981079102,13.0,0.0,59.185001373291,0.0,0.0,360.201446533203,0.0,0.0,0.0,0.0,0.0,0.00146101729478687,8.74565601348877,0.0,12.1100559234619,-0.000482969044242054,-0.000239547895034775,0.0,0.0,-7.99172357801581e-06,100.246879577637,0.0,129.343994140625,11.8900003433228,0.577608168125153,21.1072788238525,0.0,0.193730294704437,1.21733927726746,1.7485,0.0,0.0,0.0,0.0,0.0,0.0,230.224151611328,0.5,0.0,0.0,3.49156379699707,82.6707229614258,0.0,0.0,14.1343441009521,10.8503665924072,1.55047678947449,0.0,0.0,0.144337564706802,1.05047678947449,0.0,1.0,0.0,129.977279663086,0.0,0.348461717367172,0.0,-46.6732749938965,0.485876083374023,0.0,0.0,-10.2569122314453,0.0,3.46480989456177,0.0,4.0,0.0,0.0,0.0,0.0,0.0,46.818000793457,0.0,0.0612239465117455,0.171055272221565,4.0,-16.8117809295654,0.12094546854496,0.0,2.34800004959106,4.0,1.0,3.32192802429199,-3.69455432891846,1.0,0.0,0.0,19.0,0.0,0.0,1.0,-0.159536510705948,2.0,0.0,25.011,16.0,0.0,1.0,4.28445720672607,0.0,1.0,2.27005553245544
-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%2C1-3H3,10.9357242584229,2.0,7.25241994857788,11.8857650756836,9.97908401489258,0.0,6.97664308547974,0.0,0.0696630403399467,10.6528272628784,0.0,4.65696096420288,78.9782028198242,87.6981353759766,2.81884908676147,0.0,302.176992416382,3.45383548736572,0.0,2.65693283081055,8.0,5.16755723953247,0.0,2.0,0.261363714933395,1.50612664222717,121.093811035156,-0.629778444766998,4.13085174560547,0.120451420545578,3.0,0.0,-0.0636641383171082,9.94646644592285,0.0,0.0,0.706518411636353,0.159876197576523,1.0,0.0,1.87071561813354,0.188876554369926,0.0,0.0,3.0,0.478553026914597,0.0,0.0,0.0,0.0,0.0,1798.06994628906,0.738636314868927,3.0,2.0,1.7798079252243,0.0,0.0,-0.567399978637695,0.0,0.0355360470712185,0.0,3.0,0.0,1.0,204.060852050781,2.0,2.45000004768372,993.0,491.702239990234,0.15266127884388,6.0,9.81743907928467,46.0,2.0,0.0,17.8111991882324,3.53775310516357,0.0,6.06374979019165,0.0,2.80612254142761,0.749145269393921,2.87230467796326,0.0,0.200000002980232,0.288675129413605,0.375,6.0,2.18678307533264,4.0,38.7177581787109,6.0,0.807403862476349,28.0068016052246,130.0,17.8112,28.1552925109863,6.06375,7.0,46.530876159668,3.0,2.80612244897959,0.908560276031494,8.25269508361816,0.0,55.6848983764648,1618.41186523438,3.0,2.3812210559845,0.0,11.2403783798218,53.1272735595703,0.0,0.0,4.92707490921021,14.3357944488525,0.0,1959.95495605469,0.0,25.0,0.237161755561829,3.53277564048767,23.0,2959.74145507812,46.0,0.0,3046.30200195312,96.3000030517578,0.0,404.517303466797,2827.59301757812,0.0,0.0,0.19245009124279,1.0,0.828177630901337,32.8717613220215,0.383276641368866,16.0008010864258,-0.375443369150162,-0.013576808385551,0.0,0.594116032123566,-0.0446508452296257,250.859771728516,-0.0186759848147631,1266.50537109375,11.9961776733398,0.5180544257164,52.1407165527344,0.0,0.207632720470428,1.57068061828613,-0.240499999999999,0.0,1.48674774169922,2.16654777526855,1.0,0.0,0.0,388.235443115234,0.600000023841858,2.0,0.0,13.6124620437622,935.48681640625,0.230386704206467,3.0,49.4082374572754,18.6781425476074,7.91417598724365,0.0,0.0,3.62115693092346,7.00038242340088,0.0,3.0,0.0,137.375671386719,4.28412199020386,5.6314845085144,0.0,-331.018524169922,0.574073255062103,4.32974195480347,3.52458190917969,-33.4625778198242,2.02473974227905,0.321942746639252,1.29426538944244,25.0,5.68821859359741,0.0,1.0,0.875118315219879,4.27395868301392,72.2061767578125,97.5,0.296647399663925,0.123063117265701,25.0,-173.987014770508,1.81449615955353,0.0,0.0179999992251396,0.0,0.769613325595856,5.52356195449829,-17.5883026123047,0.0,0.127240225672722,2.0,330.0,0.225366085767746,0.301487296819687,1.0,-0.408540487289429,7.0,0.0,78.0545,130.0,0.0,1.0,16.9911994934082,3.0,0.0,10.6587209701538
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,4.380539894104,0.0,5.19848012924194,8.08380031585693,3.42994904518127,0.0,2.10210156440735,0.0,4.01597547531128,8.58035278320312,1.0,1.57683420181274,47.3516006469727,26.5895080566406,2.673748254776,0.0,122.105997085571,0.601579308509827,6.0,0.111111111938953,5.0,5.95733261108398,0.0,0.0,0.208208575844765,0.516346037387848,18.3194122314453,-0.133517205715179,0.333333343267441,0.0,3.0,0.0,-0.0221154987812042,5.65685415267944,0.0,0.0,0.131445854902267,0.471282511949539,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.27522200345993,0.0,0.0,0.0,0.0,0.0,439.010009765625,0.791791439056396,7.0,0.0,0.507749378681183,6.0,0.0,1.54589998722076,0.0,0.0379340387880802,0.0,0.0,0.0,0.0,103.142654418945,0.0,2.33999991416931,111.0,66.1419372558594,0.0261723920702934,3.0,4.94147491455078,13.0,0.0,0.0,8.10000038146973,8.63361835479736,0.0,2.93877553939819,0.0,1.75,0.509430050849915,0.942809045314789,0.0,0.0,0.0,0.400000005960464,1.0,0.333333343267441,0.0,15.5649728775024,1.0,0.0,10.3599882125854,48.0,8.1,10.1661853790283,2.93877551020408,1.0,14.3323707580566,1.0,1.75,0.766309440135956,2.15380668640137,0.0,13.498556137085,575.280090332031,0.0,2.44948983192444,0.0,2.17273211479187,6.33237028121948,6.0,0.0,5.42161178588867,3.37359476089478,0.0,632.276123046875,0.0,10.0,0.330753862857819,0.0,10.0,832.702697753906,23.0,0.0,699.80517578125,26.0200004577637,0.0,342.602905273438,288.913543701172,0.0,0.0,0.0,0.0,0.0189050417393446,13.5516910552979,0.0555555559694767,14.0030784606934,-0.00777870789170265,-0.00169519090559334,4.0,0.222222223877907,0.000671955232974142,210.628082275391,0.0014538960531354,231.447448730469,11.8900003433228,0.584207713603973,21.6732196807861,0.0,0.232305318117142,1.51859033107758,2.194,0.0,0.0,0.0,0.0,0.0,2.0,285.775207519531,0.666666686534882,0.0,0.0,6.73205089569092,183.258102416992,0.0507572144269943,0.0,25.6083087921143,13.6912422180176,3.44337558746338,0.0,0.0,1.01162731647491,2.79305505752563,0.0,0.0,0.0,75.1471252441406,0.882540822029114,1.88237142562866,0.0,-48.1893424987793,0.659160614013672,1.17420744895935,0.982852399349213,-7.98197746276855,0.630813658237457,2.38980674743652,0.205973982810974,10.0,3.30192732810974,0.0,0.0,0.0328614637255669,0.0,27.1222763061523,26.02,0.0673320740461349,0.19353649020195,10.0,-17.3926105499268,0.211572408676147,0.0,1.5,0.0,0.949242770671844,4.32192802429199,-2.88087391853333,0.0,0.0,1.0,80.0,0.020833333954215,0.0745281279087067,0.0,-0.302248537540436,4.0,0.0,45.0654,48.0,0.0,3.0,7.72361469268799,0.0,0.0,4.60906076431274
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,2.18252205848694,1.0,4.55308198928833,5.53560066223145,0.866025388240814,0.0,0.577350258827209,0.0,3.30432319641113,5.5402684211731,0.0,0.0,21.1049995422363,10.6288242340088,0.851444602012634,0.0,80.0419979095459,0.0,0.0,0.0,4.0,3.58210253715515,0.0,0.0,0.29079258441925,0.0833333358168602,67.0442123413086,-0.182536885142326,0.0,0.0,1.0,0.0,-0.0593830123543739,0.5,0.4,0.0,0.0,0.456663727760315,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.16668339073658,0.0,0.0,0.0,0.0,0.0,91.0199966430664,0.70920741558075,5.0,0.0,0.44518506526947,0.0,0.0,0.10530000180006,0.0,0.0399412661790848,0.0,0.0,0.0,0.0,68.5082321166992,3.0,1.67999994754791,32.0,43.0041236877441,0.0236783586442471,1.0,3.85825872421265,3.0,1.0,0.0,6.0,8.4144058227539,0.0,3.20000004768372,6.0,5.33333349227905,0.983563959598541,0.40824830532074,0.0,0.0,0.0,0.5,2.0,0.0,0.0,4.58508968353271,2.0,0.0,7.54893827438354,20.0,6.0,5.99627590179443,3.2,2.0,6.77074480056763,0.0,5.33333333333333,0.25,0.288675129413605,0.0,3.33209204673767,146.111511230469,0.0,1.15470051765442,0.0,0.288675129413605,2.33209204673767,0.0,0.0,1.15470051765442,0.0,1.0,129.773406982422,0.0,5.0,0.153812497854233,0.0,6.0,118.43172454834,12.0,0.0,70.2119369506836,26.2999992370605,0.0,243.75846862793,38.9798126220703,0.0,0.0,0.0,0.0,0.249892115592957,9.43324184417725,0.0,16.0060234069824,-0.149724051356316,0.0409824810922146,0.0,0.0,-0.0115832202136517,130.044448852539,-0.00462126126512885,195.097671508789,11.988787651062,0.413991302251816,30.8702507019043,0.0,0.366881847381592,1.20471274852753,0.693,0.0,0.0,0.5,0.0,0.0,0.0,220.423568725586,1.0,0.0,0.0,3.60095357894897,138.364715576172,0.215713113546371,0.0,12.6447582244873,12.4138526916504,1.55219888687134,0.0,0.0,0.0481125228106976,0.776099443435669,0.0,1.0,0.0,90.3791122436523,0.0340206921100616,0.249296993017197,0.0,-56.7329559326172,0.624037981033325,0.0,0.117354027926922,-18.4563980102539,0.0,0.0110880900174379,0.0,5.0,0.0,0.0,0.0,0.0,0.0,28.0900707244873,26.3,0.336067348718643,0.418607264757156,5.0,-17.6327533721924,0.13107393682003,0.0,0.694000005722046,2.0,0.784286856651306,3.58496260643005,-5.73629808425903,2.0,0.0,0.0,31.0,0.0,0.0,1.0,-0.339034646749496,3.0,0.0,21.963,20.0,0.0,0.0,4.99156379699707,0.0,2.0,2.77005553245544
-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%29,5.75467252731323,0.0,3.68723630905151,6.481360912323,2.41421365737915,0.0,2.28867506980896,0.0,1.67609882354736,8.50413036346436,0.0,1.15470051765442,38.2419013977051,23.919677734375,2.05235648155212,0.0,182.066995620728,1.15470051765442,0.0,0.0,6.0,3.88559365272522,0.0,0.0,0.562045335769653,0.351763039827347,272.979553222656,-1.15785777568817,1.5,0.0,0.0,0.0,-0.166261330246925,4.32674884796143,0.5,0.0,0.0,0.160442620515823,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.394854605197906,0.0,0.0,0.0,0.0,0.0,285.070007324219,0.437954634428024,3.0,3.0,0.902221083641052,0.0,0.0,-1.31159996986389,0.0,0.0542982667684555,0.0,0.0,0.0,1.0,61.8316879272461,3.0,1.35000002384186,270.0,127.378150939941,0.114446349442005,3.0,7.66598463058472,12.0,3.0,0.0,13.0,5.24546909332275,0.0,6.45333337783813,13.0,8.33333301544189,0.758642256259918,1.42886900901794,0.0,0.0,0.0,0.5,3.0,0.0,3.0,11.8249702453613,6.0,0.0,18.0068016052246,54.0,13.0,14.4911079406738,6.45333333333333,7.0,19.8145141601562,1.0,8.33333333333333,0.0,1.06066012382507,3.0,15.3207960128784,444.532653808594,4.0,0.0,0.0,1.9112309217453,18.9851036071777,0.0,0.0,0.0,1.74740028381348,0.0,467.885620117188,0.0,12.0,0.316655158996582,0.0,13.0,549.9990234375,22.0,0.0,473.473083496094,115.139999389648,0.0,102.763526916504,470.404693603516,0.0,0.0,0.0,0.0,0.722767889499664,14.6928634643555,0.0,16.0007858276367,-0.352232396602631,-0.24138905107975,0.0,0.0,0.63241720199585,-46.6262245178223,-0.122904643416405,774.060363769531,11.9963550567627,0.472626358270645,82.8737411499023,0.0,0.176673859357834,1.33310616016388,-6.879,0.0,3.1143274307251,0.0,0.0,0.0,0.0,164.55842590332,1.0,0.0,0.0,6.6349196434021,339.003326416016,0.726505875587463,0.0,22.4731369018555,20.4021968841553,3.29253625869751,0.0,0.0,0.323773354291916,2.32637763023376,0.0,3.0,0.0,211.184646606445,0.44395050406456,1.07660162448883,0.0,-435.057037353516,0.465625196695328,0.307429105043411,0.741566359996796,-62.4715423583984,0.286930650472641,1.72029459476471,0.122729115188122,12.0,0.75,0.0,1.0,0.0,0.0,79.3511657714844,124.83,0.292727530002594,0.132578030228615,12.0,-163.469665527344,0.74176812171936,0.0,-1.79100000858307,2.0,0.273494124412537,4.70043992996216,-23.4732494354248,6.0,0.0,3.0,114.0,0.0,0.0,0.0,-0.35003873705864,5.0,0.0,34.7782,54.0,0.0,0.0,10.430721282959,0.0,6.0,5.9135913848877
-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%29,6.81375741958618,0.0,5.91988849639893,8.98590278625488,5.91291666030884,0.0,5.11854648590088,0.0,3.32958483695984,10.248104095459,0.0,4.41153478622437,52.7211990356445,43.2131652832031,1.69682800769806,0.0,188.148996353149,3.02995777130127,0.0,2.10218954086304,7.0,5.57931518554688,0.0,0.0,0.132180988788605,0.696422219276428,45.1211242675781,-0.172875717282295,3.50243234634399,0.0,1.0,0.0,-0.0328132398426533,9.28120708465576,0.0,1.0,0.139915004372597,0.225942447781563,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.49455514550209,0.0,0.0,0.0,0.0,0.0,1159.0400390625,0.867819011211395,3.0,0.0,1.13499569892883,15.0,0.0,-0.810400009155273,0.0,0.0475518777966499,0.0,4.0,0.0,1.0,147.833129882812,1.0,2.23000001907349,327.0,193.346725463867,0.152370512485504,4.0,8.10047149658203,24.0,0.0,0.0,10.1730108261108,0.798546552658081,0.0,3.78559994697571,0.0,1.6457142829895,0.83293479681015,1.09929239749908,0.0,0.0,0.0,0.428571432828903,2.0,0.275377541780472,5.0,20.4737396240234,3.0,0.0,16.4399528503418,84.0,10.1730103806228,18.3294811248779,3.7856,4.0,27.5756320953369,2.0,1.64571428571429,0.0,2.64564681053162,0.0,26.5203971862793,1100.97204589844,2.0,1.34123075008392,0.0,4.39823865890503,19.3570995330811,0.0,0.333333343267441,1.74706780910492,6.58242130279541,0.0,1327.65844726562,1.0,17.0,0.188832223415375,0.0,15.0,1949.24035644531,35.0,0.0,1782.12927246094,53.7000007629395,0.0,367.613891601562,1265.52514648438,0.0,0.0,0.078567422926426,0.0,0.229020684957504,25.1641407012939,0.348110347986221,14.0089273452759,-0.166849657893181,0.0874186158180237,0.0,0.713029801845551,-0.0502743944525719,303.623565673828,0.00845868326723576,539.804321289062,11.994402885437,0.456547528505325,33.1694984436035,0.0,0.244097948074341,1.41732001304626,1.6035,0.0,0.0,0.0,0.0,0.0,0.0,358.179290771484,0.75,0.0,0.0,9.29214859008789,468.452453613281,0.109322257339954,3.0,37.0958595275879,19.6263256072998,6.112717628479,0.0,0.0,1.55711317062378,5.18173933029175,0.63245552778244,1.0,2.0,54.555721282959,2.4375958442688,4.12279510498047,0.25,-71.3518676757812,0.466217368841171,3.32194495201111,3.3086109161377,-13.543173789978,2.57244825363159,0.656748175621033,1.60819208621979,17.0,4.32963848114014,0.0,0.0,1.0239018201828,0.0,22.5170555114746,56.94,0.109662301838398,0.143753379583359,17.0,-29.4494132995605,1.36918663978577,0.0,1.15900003910065,0.0,0.890677750110626,4.90689039230347,-5.58974170684814,0.0,0.0430331490933895,3.0,179.0,0.20159113407135,0.365496009588242,0.0,-0.295905470848083,6.0,0.0,57.6404,84.0,0.0,0.0,10.4138488769531,1.0,0.0,7.25402021408081
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,4.44730615615845,0.0,3.19627785682678,5.26505661010742,2.05574822425842,0.0,1.44337570667267,0.0,0.0,6.82825613021851,0.0,0.866025388240814,29.7943992614746,16.0284652709961,1.31855082511902,0.0,149.050995826721,0.0,0.0,0.0,5.0,3.09465622901917,0.0,1.0,0.519272208213806,0.278520345687866,0.0,-0.437660694122314,0.5,0.0190900880843401,1.0,0.0,-0.0744750201702118,0.0,0.444444444444444,0.0,0.0,0.200959533452988,0.0,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.46793258190155,,0.0,0.0,0.0,0.0,166.059997558594,0.480727761983871,3.0,0.0,0.405174076557159,0.0,0.0,1.34860002994537,0.0,0.0164309050887823,0.0,0.0,0.0,1.0,60.8343696594238,0.0,1.24000000953674,126.0,51.273323059082,0.142491936683655,4.0,2.07927203178406,9.0,1.0,0.0,10.0,7.53839874267578,0.0,4.0,10.0,5.53086423873901,0.601679384708405,1.76478433609009,0.0,0.0,0.353553384542465,0.400000005960464,3.0,0.0,2.0,7.6016058921814,3.0,0.0,16.0005779266357,42.0,10.0,11.9911794662476,4.0,1.0,19.4696941375732,0.0,5.53086419753086,0.0,1.12268280982971,0.0,12.530517578125,236.260955810547,0.0,1.15470051765442,3.0,1.78458404541016,13.9435024261475,0.0,0.0,0.0,2.07325911521912,0.0,240.695129394531,1.0,9.0,0.250434309244156,0.25,10.0,275.309051513672,17.0,,212.915939331055,32.6699981689453,0.0,355.733612060547,159.336212158203,0.0,,0.0,0.0,0.343220502138138,12.879448890686,0.0,19.0004081726074,-0.170959129929543,-0.0284761376678944,0.0,0.0,0.0863198786973953,-13.7115631103516,-0.113425940275192,299.824676513672,11.9989995956421,0.32849195599556,32.3382911682129,1.0,0.205305323004723,1.32854306697845,1.552,3.0,0.0,0.0,0.0,0.0,0.0,171.011032104492,0.666666686534882,0.0,0.0,5.35078239440918,144.134048461914,0.0,0.0,16.3805503845215,5.84502506256104,2.64263653755188,0.0,0.0,0.258587926626205,1.67761838436127,0.0,0.0,0.0,184.722595214844,0.254689574241638,0.842296600341797,0.0,-155.690628051758,0.532118618488312,0.171411111950874,0.405357450246811,-26.4932670593262,0.159505814313889,1.81872200965881,0.0,9.0,0.0,0.0,0.0,0.0,0.0,65.7120361328125,32.67,0.40356320142746,0.47878760099411,9.0,-55.3843879699707,0.750228106975555,0.0,1.57299995422363,2.0,1.0,4.32192802429199,-9.42454624176025,4.0,0.0,0.0,72.0,0.0,0.0,0.0,-0.275115489959717,4.0,,29.097,42.0,0.0,0.0,8.19867038726807,0.0,4.0,4.49251174926758
-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%29,4.7059178352356,0.0,6.84238338470459,8.88774013519287,2.11058974266052,0.0,1.54044008255005,0.0,0.878527581691742,7.38347673416138,0.0,0.872779250144958,39.0854988098145,30.8934116363525,1.17897021770477,0.0,148.076996803284,0.272165536880493,0.0,0.272165536880493,7.0,3.73891568183899,0.0,0.0,0.294144928455353,0.335260391235352,130.16552734375,-0.390440493822098,1.0,0.0,2.0,0.0,-0.0855309218168259,2.82842707633972,0.4,0.0,0.0,0.261501520872116,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.586774408817291,0.0,0.0,0.0,0.0,0.0,374.049987792969,0.705855071544647,4.0,2.0,0.936934113502502,0.0,0.0,-0.034000001847744,0.0,0.0430146716535091,0.0,0.0,0.0,1.0,98.6019821166992,2.0,1.57000005245209,184.0,130.881759643555,0.0974810943007469,0.0,6.00878524780273,9.0,1.0,0.0,11.0,8.8548002243042,0.0,5.625,11.0,7.90123462677002,0.826529085636139,1.10517168045044,0.0,0.0,0.0,0.428571432828903,4.0,0.0,2.0,15.0165605545044,5.0,0.0,14.0433835983276,44.0,11.0,11.8548192977905,5.625,5.0,14.9889516830444,1.0,7.90123456790123,0.5,0.89516818523407,1.0,10.8821125030518,397.461730957031,2.0,0.894427180290222,0.0,1.13807117938995,10.9928302764893,0.0,0.0,0.942809045314789,1.10848152637482,0.0,398.048126220703,1.0,10.0,0.132651284337044,0.0,11.0,438.204193115234,23.0,0.0,345.830230712891,73.129997253418,0.0,243.587768554688,306.242279052734,0.0,0.0,0.0,0.0,0.359595775604248,16.0564842224121,0.0,15.9987049102783,-0.144698187708855,-0.0191472489386797,0.0,0.0,0.0491924658417702,153.878036499023,-0.226598292589188,496.110656738281,11.9963550567627,0.557713389396667,48.0443420410156,1.0,0.327400714159012,1.73705303668976,-1.0504,0.0,0.814325273036957,0.0,0.0,0.0,0.0,263.815673828125,0.75,1.0,0.0,6.61131620407104,350.182220458984,0.348265916109085,0.0,23.167516708374,16.0768756866455,3.17647862434387,0.0,0.0,0.227266326546669,2.25717997550964,0.0,2.0,0.0,109.937637329102,0.248860046267509,0.877904295921326,0.0,-145.928436279297,0.592565298080444,0.179323434829712,0.499600201845169,-31.9674663543701,0.220643550157547,0.00115599995478988,0.0713865458965302,10.0,0.333333343267441,0.0,0.0,0.0427730940282345,0.0,41.0895538330078,75.96,0.279163718223572,0.195351764559746,10.0,-54.5412330627441,0.866386651992798,0.0,-0.247999995946884,4.0,0.651734113693237,4.45943164825439,-11.9479465484619,4.0,0.0,2.0,109.0,0.0,0.0,0.0,-0.351490080356598,6.0,0.0,38.6783,44.0,0.0,0.0,8.85337162017822,0.0,4.0,5.01974439620972
-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%29,9.66361618041992,0.0,8.95618915557861,13.9979791641235,5.41651582717896,0.0,4.00667381286621,0.0,0.0,8.80393695831299,0.0,2.9625608921051,64.0654983520508,114.132606506348,3.43346071243286,0.0,289.155993461609,1.67722547054291,0.0,1.36354494094849,14.0,3.13346838951111,0.0,1.0,0.399609208106995,0.504339337348938,169.820938110352,-0.959479987621307,6.35985279083252,0.0190900880843401,0.0,0.0,-0.0906391590833664,5.5662636756897,0.428571428571429,2.0,0.0,0.14510703086853,0.0,0.0,1.138267993927,0.0,0.0,0.0,4.0,0.401924192905426,0.0,0.0,0.0,0.0,0.0,1180.09997558594,0.600390791893005,7.0,1.0,1.44156575202942,5.0,0.0,-0.522899985313416,0.0,0.0552629381418228,0.0,0.0,0.0,1.0,228.203689575195,2.0,1.57000005245209,1197.0,547.927490234375,0.114897198975086,4.0,21.0049953460693,21.0,0.0,0.0,19.0476188659668,3.52914094924927,0.0,9.20918369293213,9.0,9.58579921722412,0.540166974067688,2.66583180427551,0.0,0.0,0.353553384542465,0.5,5.0,0.0,7.0,50.6773529052734,6.0,0.0,28.4405288696289,98.0,19.047619047619,24.9331035614014,9.20918367346939,7.0,38.0726661682129,5.0,9.58579881656805,0.0,2.19603204727173,0.0,25.7217102050781,964.361877441406,5.0,0.0,3.0,2.64943552017212,25.2930908203125,0.0,1.19055080413818,0.0,3.03774213790894,0.0,1051.25830078125,1.21644043922424,21.0,0.245282605290413,0.0,21.0,1306.33959960938,40.0,0.0,1065.79455566406,107.589996337891,0.0,446.695007324219,1032.16345214844,0.0,0.0,0.117851130664349,0.0,0.617892742156982,27.6799335479736,0.16666667163372,19.001256942749,-0.349193751811981,0.0281930826604366,0.0,0.165963649749756,0.115501619875431,123.785049438477,-0.260361552238464,1480.28295898438,11.9974336624146,0.412127763032913,89.9509735107422,1.0,0.229865148663521,1.40301299095154,1.5092,3.0,0.0,0.0,1.0,0.0,0.0,370.150482177734,1.0,1.0,0.0,11.4252815246582,888.748229980469,0.275452613830566,1.0,41.1020660400391,34.070484161377,6.50804281234741,0.090909093618393,0.0,0.543943524360657,4.6284875869751,1.27060055732727,3.0,2.0,246.365447998047,0.640296638011932,2.70034766197205,0.365148365497589,-591.53466796875,0.588961064815521,0.551119387149811,1.7373263835907,-55.880485534668,1.01635885238647,0.273424416780472,0.560745537281036,21.0,0.598408460617065,0.0,2.0,0.362473607063293,0.531329274177551,151.888229370117,113.04,0.422291845083237,0.167336493730545,21.0,-364.690582275391,1.60832858085632,0.0,1.34500002861023,5.0,0.724547386169434,5.39231729507446,-34.4512100219727,9.0,0.0559016987681389,5.0,444.0,0.0645284727215767,0.0581285208463669,0.0,-0.348503947257996,13.0,0.0,70.3366,98.0,0.0,0.0,15.8804693222046,0.0,9.0,9.75983905792236
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.39026069641113,,3.06358480453491,5.35391902923584,3.34344482421875,,2.35571956634521,0.0,11.4762105941772,9.41702556610107,0.0,1.30466866493225,46.7098999023438,12.3705520629883,2.29033398628235,,194.423995018005,0.69780433177948,6.0,0.111111111938953,5.0,5.6944317817688,0.0,0.0,0.666126132011414,0.572210788726807,68.1937942504883,-0.507108092308044,0.5,0.0,0.0,0.0,-0.0950843840837479,5.11154460906982,0.0,0.0,0.0731925070285797,0.46854367852211,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.413528382778168,,,0.0,0.0,,79.0400009155273,0.333873897790909,7.0,,0.254171311855316,6.0,,1.94640004634857,,0.0427938438951969,,0.0,0.0,,50.5295372009277,0.0,1.67999994754791,110.0,38.467098236084,1.15544263046274e-09,0.0,6.4765567779541,13.0,,1.0,8.10000038146973,13.1701259613037,0.0,2.93877553939819,0.0,1.75,0.565333485603333,0.952529728412628,,0.0,0.0,0.400000005960464,1.0,0.272165536880493,0.0,7.01663303375244,1.0,0.0,33.9127311706543,48.0,8.1,16.1873035430908,2.93877551020408,0.0,26.3746089935303,1.0,1.75,0.0,2.00613451004028,0.0,31.2385787963867,646.325500488281,1.0,0.0,,2.69851565361023,36.3255653381348,6.0,0.0,0.0,3.27736973762512,0.0,719.2841796875,0.0,10.0,0.427786469459534,0.0,10.0,932.21142578125,13.0,,777.693481445312,20.2299995422363,0.0,320.834716796875,346.188537597656,0.0,,0.0,0.0,0.150273352861404,4.53962087631226,0.0555555559694767,34.9710578918457,-0.0175785459578037,-0.0557856149971485,4.0,0.222222223877907,-0.0263081453740597,-129.255584716797,0.000335392367560416,296.159393310547,11.9985628128052,0.438623189926147,53.6385612487793,,0.17916014790535,1.32296979427338,3.3524,3.0,0.0,0.0,0.0,,2.0,129.886459350586,0.666666686534882,0.0,,7.00359439849854,98.8798904418945,0.175292521715164,0.0,19.9023780822754,16.6480255126953,3.57914757728577,0.0,0.0,0.854016959667206,2.9688777923584,0.0,0.0,,259.142059326172,1.26715743541718,1.77611458301544,0.0,-197.279510498047,0.470818251371384,1.17672204971313,1.35156226158142,-36.990535736084,0.493614852428436,3.78847289085388,0.306730449199677,10.0,3.53277564048767,0.0,0.0,0.0211288556456566,0.0,100.81364440918,20.23,0.150100141763687,0.286295801401138,10.0,-76.7473526000977,6.18614626191061e-09,0.0,2.46600008010864,0.0,0.824707448482513,4.32192802429199,-14.3903732299805,0.0,0.0,1.0,76.0,0.020833333954215,0.0801852867007256,0.0,-0.356718212366104,4.0,,43.1368,48.0,,0.0,7.72361469268799,0.0,0.0,4.60906076431274
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,2.03607535362244,1.0,1.37958300113678,2.57296586036682,1.39384686946869,0.0,0.40824830532074,0.0,21.6102066040039,5.23300647735596,0.0,0.0,15.5530996322632,4.92744493484497,0.838484525680542,0.0,68.0309982299805,0.0,0.0,0.0,3.0,3.26224732398987,0.0,0.0,0.278877586126328,0.0589255653321743,138.173080444336,-0.1619543582201,1.0,0.0,0.0,0.0,-0.0793200433254242,1.41421353816986,0.0,0.0,0.0,0.542436063289642,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.44437164068222,0.0,0.0,0.0,0.0,0.0,61.0200004577637,0.721122443675995,3.0,0.0,0.41878205537796,0.0,0.0,-0.0447000004351139,0.0,0.0698486790060997,0.0,0.0,0.0,0.0,76.0947113037109,1.0,1.57000005245209,16.0,44.1909713745117,0.137933522462845,1.0,7.37061405181885,1.0,1.0,0.0,3.20000004768372,18.6456928253174,0.0,1.0,0.0,0.444444447755814,0.536478757858276,0.288675129413605,0.0,0.0,0.0,0.333333343267441,2.0,0.0,2.0,1.94394731521606,2.0,0.0,6.54893827438354,22.0,3.2,5.99627590179443,1.0,2.0,5.43865299224854,0.0,0.444444444444444,0.0,0.40824830532074,0.0,1.33209192752838,102.42520904541,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,106.721130371094,0.0,5.0,0.325882494449615,0.0,5.0,77.1804733276367,9.0,0.0,15.5250473022461,26.2999992370605,0.0,186.669342041016,0.0,0.20412415266037,0.0,0.20412415266037,0.0,0.279180258512497,7.24682807922363,0.0,15.9977836608887,-0.147235631942749,0.0507485680282116,0.0,0.0,-0.0431030578911304,143.659881591797,0.0,188.647827148438,11.9970207214355,0.519117474555969,48.4563255310059,0.0,0.152137994766235,1.37436151504517,-0.0667,0.0,0.0,0.5,0.0,0.0,0.0,234.251159667969,0.5,0.0,0.0,2.73071002960205,136.038177490234,0.425354152917862,1.0,9.55117225646973,22.6898136138916,1.55047678947449,0.0,0.0,0.0833333358168602,0.970470190048218,0.0,1.0,0.0,90.5912704467773,0.0,0.569235920906067,0.0,-52.6096496582031,0.410872399806976,0.0,0.0833333358168602,-25.7665138244629,0.0,0.00199808995239437,0.0,5.0,0.0,0.0,0.0,0.0,0.0,29.4278869628906,26.3,0.263769000768661,0.454169511795044,5.0,-17.0898456573486,0.35489821434021,0.102062076330185,-0.138999998569489,0.0,0.574645817279816,3.32192802429199,-8.37005710601807,0.0,0.0416666679084301,0.0,23.0,0.0,0.0,0.0,-0.339681208133698,2.0,0.0,15.576,22.0,0.0,0.0,3.69867062568665,0.0,0.0,2.3938467502594
-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%29,6.79400014877319,0.0,5.2353253364563,8.62560367584229,6.01870203018188,0.0,5.01561307907104,0.0,3.55673575401306,10.4352607727051,0.0,4.33038425445557,61.2617988586426,43.1561470031738,2.12194681167603,0.0,186.152996063232,3.0003650188446,6.0,2.17685413360596,7.0,5.82257175445557,0.0,0.0,0.290859013795853,0.632979512214661,65.5611114501953,-0.337766021490097,4.50879764556885,0.0,1.0,0.0,-0.0509702488780022,10.8201303482056,0.0,1.0,0.1385707706213,0.252102106809616,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.409951001405716,0.0,0.0,0.0,0.0,0.0,814.030029296875,0.709140956401825,7.0,0.0,0.823504567146301,15.0,0.0,0.0472999997437,0.0,0.0464366190135479,0.0,3.0,0.0,0.0,134.021865844727,1.0,2.45000004768372,330.0,155.635650634766,0.147042647004128,2.0,8.77614212036133,24.0,0.0,0.0,10.1730108261108,12.526008605957,0.0,3.78559994697571,0.0,1.6457142829895,0.846901714801788,1.07690334320068,0.0,0.0,0.0,0.428571432828903,1.0,0.358304977416992,1.0,20.4405422210693,1.0,0.0,16.079963684082,84.0,10.1730103806228,17.8309268951416,3.7856,3.0,26.7170867919922,3.0,1.64571428571429,0.0,2.82085967063904,0.0,25.8280372619629,1085.28540039062,3.0,1.04397451877594,0.0,4.25422382354736,18.1909141540527,6.0,0.5,2.14426136016846,6.35921239852905,0.0,1308.25805664062,0.0,17.0,0.246005609631538,0.0,15.0,1919.77612304688,30.0,0.0,1743.04187011719,,0.0,369.170806884766,1192.01025390625,0.0,0.0,0.078567422926426,0.0,0.128570348024368,17.7181053161621,0.361111104488373,14.0050926208496,-0.0837952494621277,0.0525456219911575,2.0,0.667927622795105,-0.041881013661623,181.840515136719,0.0148289557546377,504.841400146484,11.8500003814697,0.529376745223999,42.345874786377,0.0,0.20521380007267,1.38679361343384,2.4371,0.0,0.0,0.0,0.0,0.0,4.0,308.286224365234,0.75,0.0,0.0,8.74855899810791,358.003723144531,0.15080814063549,2.0,34.4218940734863,20.1874809265137,5.45923089981079,0.0,0.0,1.39522325992584,4.51051473617554,0.70710676908493,1.0,2.0,126.445701599121,1.92890560626984,3.4849259853363,0.0,-146.837677001953,0.447465807199478,2.49486064910889,2.60773539543152,-22.1583957672119,1.95710909366608,0.00223728991113603,1.14622843265533,17.0,7.24288654327393,0.0,0.0,0.696501433849335,0.0,54.9699821472168,55.43,0.110833071172237,0.161911249160767,17.0,-63.8350257873535,1.26833164691925,0.0,1.28199994564056,0.0,0.849191844463348,4.90689039230347,-9.63296127319336,0.0,0.0416666679084301,3.0,186.0,0.160207107663155,0.256880134344101,0.0,-0.29286715388298,6.0,0.0,60.7471,84.0,0.0,1.0,10.4138488769531,2.0,0.0,7.25402021408081
-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%29,8.91777420043945,0.0,11.068229675293,14.1423749923706,7.64322423934937,0.0,5.76789236068726,1.0,3.66659784317017,10.5556564331055,0.0,4.83702182769775,75.1922988891602,66.0442810058594,2.47584867477417,0.0,242.172994613647,3.29300928115845,12.0,2.22371411323547,10.0,4.56927442550659,0.0,1.0,0.43255278468132,1.14233660697937,138.551712036133,-0.633592903614044,3.76916909217834,0.125,2.0,0.0,-0.0759102329611778,11.6942844390869,0.0476190476190476,0.0,0.284488052129745,0.237119242548943,7.0,0.0,1.34123075008392,0.0610843934118748,0.0,0.0,0.0,0.191295549273491,0.0,2.0,0.0,0.0,0.0,814.049987792969,0.567447245121002,16.0,2.0,0.831183075904846,6.0,0.0,1.46519994735718,0.0,0.0402729772031307,0.0,0.0,0.0,0.0,151.239410400391,2.0,2.45000004768372,683.0,221.531845092773,0.0423052199184895,2.0,10.7337923049927,32.0,0.0,0.0,13.9591836929321,8.52889633178711,0.0,5.080078125,0.0,2.49215793609619,0.90923273563385,2.02133393287659,0.0,0.0,0.16666667163372,0.5,5.0,0.836019217967987,0.0,35.5066337585449,5.0,0.185892507433891,21.6289024353027,106.0,13.9591836734694,22.6889133453369,5.080078125,4.0,35.1005973815918,2.0,2.49215792320173,0.5,4.78787231445312,0.0,35.7095947265625,1257.82116699219,2.0,2.08794903755188,0.0,6.47844696044922,23.8272018432617,12.0,0.863054394721985,3.40380263328552,8.81505870819092,0.0,1511.96179199219,0.0,21.0,0.175065979361534,2.0,19.0,2244.71923828125,32.0,0.0,2122.68774414062,77.5400009155273,0.0,377.709777832031,1499.576171875,0.0,0.0,0.0680413842201233,0.0,0.263081818819046,16.8516902923584,0.451723903417587,15.995924949646,-0.12129382789135,-0.0056201908737421,5.0,0.84148120880127,0.0194474253803492,69.6408157348633,-0.00104729842860252,756.207458496094,11.9989995956421,0.397567510604858,59.9809150695801,1.0,0.336971610784531,1.07092809677124,1.327,0.0,0.100000001490116,0.0,0.0,0.0,5.0,292.951171875,1.0,2.0,0.0,10.6228189468384,429.107818603516,0.268375068902969,2.0,38.2123107910156,20.7913875579834,5.94035816192627,0.0,0.0,1.94040560722351,5.06911087036133,0.0,1.0,0.0,223.310348510742,2.21842908859253,3.40149879455566,0.0,-327.099609375,0.482065081596375,2.43403148651123,2.14695405960083,-39.1895294189453,1.47218537330627,2.14681100845337,0.81442254781723,21.0,4.84204006195068,0.0,0.0,0.46329864859581,2.55426740646362,115.28653717041,77.54,0.186427906155586,0.149858996272087,21.0,-168.868942260742,0.598296284675598,0.0,1.80200004577637,0.0,0.731624960899353,5.24792766571045,-20.2320461273193,1.0,0.0279508493840694,2.0,318.0,0.14139948785305,0.20923838019371,0.0,-0.34759721159935,9.0,0.0,66.6002,106.0,0.0,2.0,13.6209554672241,0.0,1.0,8.98120021820068
-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%2C1-2H3,12.3200855255127,0.0,9.26127624511719,13.7600154876709,11.5402040481567,0.0,9.71610736846924,2.0,1.12876236438751,12.7961540222168,0.0,7.8193325996399,97.1956024169922,106.362754821777,2.55839395523071,0.0,332.225991249084,5.81146240234375,0.0,4.43084764480591,12.0,4.53787565231323,0.0,3.0,0.352949559688568,2.16621994972229,214.108856201172,-0.786539018154144,9.15236949920654,0.224923878908157,2.0,0.0,-0.0941168069839478,20.1967220306396,0.0689655172413793,0.0,1.0276038646698,0.176106959581375,5.0,0.0,8.84229755401611,0.272967100143433,0.0,0.0,6.0,0.451712191104889,0.0,0.0,0.0,0.0,0.0,2599.05004882812,0.647050440311432,6.0,3.0,1.44193518161774,0.0,0.0,-0.857699990272522,0.0,0.0431670360267162,0.0,4.0,0.0,0.0,243.507369995117,0.0,3.22000002861023,1425.0,542.64990234375,0.141013249754906,3.0,16.2452430725098,59.0,2.0,0.0,19.3222351074219,3.45054459571838,0.0,6.25,4.0,2.48601984977722,0.857958197593689,3.17036509513855,0.0,0.0,0.321975260972977,0.5,5.0,1.78144609928131,6.0,46.6282272338867,5.0,0.55756676197052,29.8723449707031,154.0,19.3222354340071,30.6604595184326,6.25,5.0,51.3209190368652,3.0,2.48601989116157,0.16666667163372,8.85081577301025,0.0,64.8661346435547,2335.2333984375,3.0,4.4391918182373,0.0,15.5307750701904,60.4200325012207,0.0,0.0,3.99719643592834,23.1628379821777,0.0,2967.90405273438,0.0,29.0,0.185929581522942,2.31898379325867,26.0,4843.1376953125,54.0,0.0,5443.4951171875,94.8300018310547,0.0,399.352203369141,4626.8662109375,0.0,0.0,0.0721687823534012,1.10520946979523,0.522666752338409,32.5257949829102,0.42502373456955,15.9989414215088,-0.116196513175964,-0.193211480975151,0.0,1.11664521694183,0.0700110420584679,180.419418334961,0.0207771603018045,1367.08215332031,11.8999996185303,0.505244076251984,84.2182922363281,0.0,0.254792869091034,1.45723700523376,1.5576,0.0,1.6427845954895,0.0,6.0,0.0,0.0,396.940246582031,1.0,3.0,0.0,15.4422302246094,884.571105957031,0.349017858505249,0.0,59.6402053833008,26.481294631958,9.66062450408936,0.0,0.0,5.72290229797363,9.19195461273193,0.0,3.0,0.0,216.520812988281,9.73078632354736,8.25270652770996,0.0,-482.511047363281,0.500280737876892,13.3864507675171,6.91933345794678,-57.7369956970215,5.22617816925049,0.735649287700653,3.84146618843079,29.0,6.86643552780151,0.0,0.0,2.76368594169617,8.00386810302734,132.827072143555,94.83,0.19003514945507,0.0948407351970673,29.0,-296.001739501953,1.94034457206726,0.0,1.02100002765656,2.0,0.650982141494751,5.70043992996216,-35.4193992614746,2.0,0.0721687823534012,3.0,496.0,0.33823236823082,0.772049725055695,3.0,-0.39275997877121,11.0,0.0,95.0484,154.0,0.0,1.0,18.9054126739502,4.0,2.0,12.1705045700073
-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%29,8.49438858032227,0.0,13.1510953903198,15.8533267974854,7.10202932357788,0.0,5.88682413101196,0.0,6.80670213699341,11.491304397583,0.0,4.59363174438477,25.6646995544434,56.5025901794434,2.56118726730347,0.0,266.216996192932,3.30791139602661,10.0,2.19343996047974,10.0,4.10147190093994,0.0,0.0,0.50331711769104,0.658393144607544,119.918235778809,-0.674242377281189,4.70643424987793,0.0,0.0,0.0,-0.0728664919734001,11.3806419372559,0.0952380952380952,0.0,0.107262946665287,0.256904035806656,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.143599316477776,0.0,2.0,0.0,2.0,0.0,499.070007324219,0.49668288230896,18.0,1.0,0.665355145931244,11.0,1.0,-0.380899995565414,0.0,0.0484735853970051,0.0,0.0,0.0,0.0,159.028625488281,3.0,2.00999999046326,701.0,213.03434753418,0.00889682862907648,0.0,15.5203409194946,29.0,2.0,0.0,13.9591836929321,11.5085954666138,0.0,5.78000020980835,2.0,2.88000011444092,0.952752768993378,1.3717850446701,0.0,0.0,0.0,0.5,5.0,0.414266437292099,1.0,35.8985481262207,4.0,0.0,28.5311241149902,102.0,13.9591836734694,26.6095199584961,5.78,2.0,40.8041305541992,2.0,2.88,0.0,3.28471231460571,0.0,41.4958534240723,1356.65380859375,2.0,0.0,0.0,4.77707195281982,32.5471611022949,11.0,0.5,0.0,6.46119165420532,0.0,1621.06530761719,0.400000005960464,21.0,0.16155518591404,0.0,19.0,2288.08251953125,27.0,0.0,2099.146484375,118.680000305176,0.0,445.927520751953,1744.9150390625,0.0,0.0,0.117851130664349,0.0,0.281095534563065,14.9216556549072,0.274971663951874,31.9720726013184,-0.155013367533684,0.0737217962741852,2.0,0.544827580451965,-0.0291728228330612,-3.75395774841309,-0.0663832873106003,758.005554199219,11.9962186813354,0.489204436540604,68.6597671508789,0.0,0.372160971164703,1.20565688610077,3.182,0.0,0.595275402069092,0.0,0.0,0.0,4.0,281.0458984375,1.0,1.0,0.0,10.424334526062,376.488372802734,0.211927428841591,2.0,35.0603446960449,27.4285736083984,6.33429670333862,0.0,1.0,1.38852727413177,5.07208108901978,0.0,2.0,0.0,284.799865722656,1.71969139575958,3.86295175552368,0.0,-381.517181396484,0.572853147983551,1.83527803421021,2.70886492729187,-41.2311935424805,1.7320464849472,0.14508481323719,1.03120076656342,21.0,6.07259321212769,0.0,0.0,0.591856837272644,0.0,161.152786254883,118.68,0.209605023264885,0.163838446140289,21.0,-215.879867553711,0.141044348478317,0.0,3.32699990272522,0.0,0.78807258605957,5.24792766571045,-23.3304958343506,2.0,0.102062076330185,1.0,318.0,0.148484319448471,0.181132480502129,1.0,-0.371133744716644,9.0,0.0,68.9229,102.0,0.0,1.0,13.4054126739502,0.0,2.0,9.14786720275879
-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%2C7-10H2,10.5790491104126,1.0,11.5518245697021,18.232141494751,9.07678031921387,0.0,7.6777491569519,0.0,1.08602857589722,11.6405582427979,0.0,6.41850185394287,34.0452003479004,135.737518310547,6.15851545333862,0.0,328.267994880676,4.60254621505737,10.0,3.43117141723633,11.0,4.11079978942871,0.0,0.0,0.401812672615051,0.720680296421051,47.3038177490234,-0.666546702384949,10.957688331604,0.0,0.0,0.0,-0.0500796735286713,16.6691360473633,0.111111111111111,0.0,0.11977531015873,0.227870553731918,7.0,0.0,0.0,0.0,0.0,0.142857149243355,1.0,0.226626381278038,0.0,2.0,0.0,2.0,0.0,1212.07995605469,0.598187327384949,18.0,0.0,0.992302656173706,16.0,1.0,0.449499994516373,0.0,0.0358420684933662,0.0,0.0,0.0,1.0,261.219573974609,3.0,2.33999991416931,1290.0,433.323913574219,0.0286198407411575,4.0,15.6517019271851,38.0,2.0,0.0,17.4156379699707,4.88658952713013,0.0,7.70914125442505,3.0,3.75887584686279,0.804021954536438,1.43883216381073,0.0,0.0,0.0,0.454545468091965,6.0,0.441638320684433,5.0,80.3833618164062,5.0,0.0,33.89111328125,130.0,17.4156378600823,33.4401702880859,7.70914127423823,4.0,49.4412994384766,0.0,3.75887573964497,0.0,3.68395328521729,0.0,50.8839721679688,1802.4521484375,0.0,0.0,0.0,5.64471054077148,43.5204277038574,11.0,0.5,0.0,8.19163990020752,0.0,2171.34350585938,1.06365919113159,27.0,0.337783455848694,0.0,24.0,3101.12280273438,39.0,0.0,3071.43969726562,112.309997558594,0.0,613.517822265625,2867.53491210938,0.0,0.0,0.117851130664349,0.0,0.477977275848389,26.4701042175293,0.377033710479736,31.9720726013184,-0.262556284666061,-0.0298000331968069,2.0,0.580272614955902,0.108117580413818,129.768615722656,-0.129957720637321,1096.20349121094,11.9943323135376,0.460145354270935,56.7789459228516,0.0,0.225197523832321,1.16961514949799,3.6913,0.0,0.5,0.181818187236786,0.0,0.0,4.0,395.295104980469,0.833333313465118,0.0,0.0,13.530873298645,655.735046386719,0.0715833380818367,3.0,47.8678932189941,23.6852149963379,8.37937355041504,0.0,1.0,1.58810973167419,6.44461059570312,0.0,2.0,0.0,265.526489257812,2.07134246826172,4.9187331199646,0.0,-440.468475341797,0.482843458652496,2.33332943916321,3.48682379722595,-33.0937309265137,2.30371904373169,0.202050253748894,1.33746612071991,27.0,6.07259321212769,0.0,0.0,0.84205812215805,0.0,175.46565246582,112.31,0.209620893001556,0.101270936429501,27.0,-291.071105957031,0.521800935268402,0.0,3.39000010490417,0.0,0.928416669368744,5.58496236801147,-21.8690528869629,3.0,0.102062076330185,0.0,454.0,0.182595908641815,0.181140303611755,1.0,-0.378096610307693,10.0,0.0,91.5052,130.0,0.0,1.0,16.5182971954346,0.0,3.0,11.7203464508057
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,1.80209517478943,0.0,2.15740942955017,3.22413992881775,0.81649661064148,0.0,0.0,0.0,10.6788215637207,5.35575437545776,1.0,0.0,16.0034008026123,6.22886562347412,0.781792879104614,0.0,70.0269985198975,0.0,0.0,0.0,3.0,3.3654956817627,0.0,0.0,0.326460838317871,0.0645497217774391,163.415954589844,-0.299369126558304,0.0,0.0,0.0,0.0,-0.0967748314142227,1.0,0.25,0.0,0.0,0.360448062419891,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.234574869275093,0.0,0.0,0.0,0.0,0.0,61.0299987792969,0.673539161682129,3.0,1.0,0.617644727230072,0.0,0.0,-1.19149994850159,0.0,0.0942802876234055,0.0,0.0,0.0,0.0,60.8480758666992,1.0,1.35000002384186,18.0,55.7985305786133,0.0883763134479523,1.0,8.51735782623291,2.0,1.0,0.0,5.0,10.747612953186,0.0,2.25,5.0,4.0,0.468703866004944,0.40824830532074,0.0,0.0,0.0,0.333333343267441,1.0,0.0,1.0,2.52413654327393,2.0,0.0,6.90892601013184,16.0,5.0,4.8303689956665,2.25,3.0,5.60483837127686,1.0,4.0,0.0,0.40824830532074,1.0,3.10693192481995,96.9404983520508,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,84.3220977783203,0.0,4.0,0.24248106777668,0.0,5.0,72.0672760009766,10.0,0.0,30.919132232666,63.3199996948242,0.0,137.15153503418,0.0,0.0,0.0,0.0,0.0,0.25019508600235,5.76403522491455,0.0,15.9982576370239,-0.089219331741333,-0.0849447548389435,0.0,0.0,0.049066536128521,104.320457458496,0.0,275.624542236328,11.9966878890991,0.516043961048126,57.4249572753906,0.0,0.251856952905655,1.31499075889587,-3.0218,0.0,0.5,0.0,0.0,0.0,0.0,202.443969726562,0.5,0.0,0.0,2.63991904258728,185.643936157227,0.543691396713257,0.0,9.5579652786255,28.3375873565674,1.18953263759613,0.0,0.0,0.0372678004205227,0.597862660884857,0.0,1.0,0.0,98.1235122680664,0.0,0.174620419740677,0.0,-89.9806289672852,0.564371883869171,0.0,0.0,-29.0873680114746,0.0,1.41967225074768,0.0,4.0,0.0,0.0,0.0,0.0,0.0,29.4927387237549,67.77,0.292110592126846,0.297341287136078,4.0,-27.0452499389648,0.284937620162964,0.0,-3.34999990463257,2.0,0.456308603286743,3.32192802429199,-8.74271678924561,1.0,0.0,2.0,19.0,0.0,0.0,0.0,-0.350001335144043,2.0,0.0,15.5826,16.0,0.0,0.0,4.28445720672607,0.0,1.0,2.27005553245544
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,4.32162237167358,0.0,3.71914076805115,6.1987509727478,3.38456106185913,0.0,2.34356737136841,0.0,1.59854209423065,8.0243616104126,0.0,1.16404354572296,55.7243003845215,17.6460781097412,2.27206873893738,0.0,134.073997497559,0.566452920436859,5.0,0.111111111938953,5.0,3.56071877479553,0.0,0.0,0.338658332824707,0.306806236505508,21.0533828735352,-0.282291799783707,0.0,0.0,2.0,0.0,-0.0465005114674568,1.41421353816986,0.1,0.0,0.0884900167584419,0.382344335317612,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.205306932330132,0.0,0.0,0.0,0.0,0.0,234.050003051758,0.661341667175293,8.0,0.0,0.551267504692078,5.0,1.0,0.0841000005602837,0.0,0.0381659530103207,1.0,0.0,0.0,0.0,70.5574645996094,3.0,1.46000003814697,112.0,58.8138313293457,0.0334812104701996,1.0,4.07186317443848,12.0,2.0,0.0,8.10000038146973,2.16210627555847,0.0,2.93877553939819,2.0,1.55017304420471,0.815289437770844,0.897568464279175,0.0,0.0,0.0,0.400000005960464,3.0,0.350732952356339,0.0,9.6935691833496,2.0,0.0,12.6289024353027,48.0,8.1,12.1040439605713,2.93877551020408,2.0,16.9895553588867,0.0,1.55017301038062,0.333333343267441,2.12537145614624,0.0,14.62965965271,393.573913574219,0.0,0.666666686534882,0.0,2.80400538444519,9.60148525238037,5.0,0.0,2.14913988113403,2.82290863990784,0.0,440.985931396484,0.81649661064148,10.0,0.366536527872086,0.0,10.0,589.127807617188,18.0,0.0,414.143920898438,63.6399993896484,0.0,305.578460693359,175.712432861328,0.0,0.0,0.096225045621395,0.0,0.240893259644508,12.641655921936,0.248005643486977,15.9959201812744,-0.136895745992661,-0.0305178519338369,2.0,0.318447262048721,0.0779091194272041,105.398658752441,-0.0146015724167228,272.267028808594,11.993597984314,0.488535165786743,27.654764175415,0.0,0.199986681342125,1.16471445560455,1.1599,0.0,0.5,0.0,0.0,0.0,1.0,216.015258789062,0.666666686534882,0.0,1.0,5.73548746109009,180.0615234375,0.0644560009241104,1.0,19.0383434295654,12.4662160873413,2.7536633014679,0.0,1.0,0.681834280490875,1.97973811626434,0.0,0.0,0.0,110.616600036621,0.65086829662323,1.38297247886658,0.0,-92.2054901123047,0.470872312784195,0.472391486167908,0.65975022315979,-15.1885480880737,0.252809941768646,0.0070728100836277,0.0864295363426208,10.0,0.5,0.0,0.0,0.0105409258976579,0.0,36.1309051513672,63.64,0.23879100382328,0.249167785048485,10.0,-30.1172504425049,0.207541689276695,0.0,0.834999978542328,0.0,0.935544013977051,4.32192802429199,-4.96106338500977,1.0,0.0288675129413605,1.0,75.0,0.0706449747085571,0.0652283281087875,0.0,-0.293507546186447,4.0,0.0,36.767,48.0,0.0,0.0,7.72361469268799,0.0,1.0,4.6258978843689
-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,11.7900638580322,0.0,2.9576621055603,6.72227001190186,13.9834394454956,0.0,12.7873115539551,0.0,0.0,17.1881408691406,0.0,11.3360023498535,88.0130996704102,31.6741523742676,2.10979866981506,0.0,510.092987060547,8.92353630065918,0.0,6.01158380508423,6.0,9.5758123397827,1.0,9.0,0.852740228176117,5.49936676025391,12.7996015548706,-1.40846920013428,0.0,0.850397050380707,0.0,0.0,-0.127754911780357,0.0,0.0,0.0,7.32742929458618,0.097042717039585,0.0,0.0,0.0,3.20014452934265,0.0,0.0,2.0,0.374512135982513,0.0,0.0,0.0,0.0,0.0,256.109985351562,0.147259771823883,0.0,0.0,0.243228659033775,0.0,0.0,5.35629987716675,0.0,0.0200243052095175,0.0,1.0,0.0,0.0,62.7554817199707,0.0,1.35000002384186,612.0,103.653099060059,0.246168226003647,0.0,8.53345680236816,70.0,0.0,0.0,13.4399995803833,5.79819583892822,0.0,2.22222232818604,0.0,0.473372787237167,0.686536431312561,4.779700756073,0.0,0.0,0.716506361961365,0.5,0.0,5.76606512069702,0.0,14.6257524490356,0.0,2.41790843009949,105.840286254883,164.0,13.44,46.4691123962402,2.22222222222222,0.0,125.025894165039,0.0,0.473372781065089,0.0,17.9416656494141,0.0,277.422973632812,3737.89013671875,0.0,0.0,0.0,37.7298583984375,257.476348876953,0.0,0.0,0.0,74.986930847168,0.0,5521.00732421875,0.0,25.0,0.31385213136673,0.0,21.0,10761.94140625,22.0,0.0,11185.0244140625,0.0,0.0,640.005859375,5540.1494140625,0.134668782353401,11.0,0.875347077846527,20.1674957275391,0.537679433822632,5.71320676803589,3.41489005088806,34.9789161682129,0.0640422403812408,-0.113140396773815,0.0,10.5035638809204,-0.516125321388245,-460.541473388672,0.098790593445301,1078.23742675781,11.9985313415527,0.395254999399185,96.471076965332,0.0,0.0799847394227982,1.17986857891083,5.8616,11.0,0.0,0.0,0.0,0.0,0.0,96.131980895996,1.0,0.0,0.0,17.550178527832,158.780990600586,0.0196070689707994,0.0,42.2467918395996,13.0719757080078,9.85243892669678,0.0,0.0,21.6349868774414,13.0620403289795,0.0,0.0,0.0,556.673461914062,46.4662895202637,15.9948968887329,0.0,-919.456420898438,0.410101443529129,95.3409118652344,14.6378126144409,-83.3991088867188,13.1021499633789,28.6899490356445,10.4271688461304,25.0,0.0,0.0,0.0,7.06581735610962,5.41988611221313,363.399475097656,0.0,0.226789236068726,0.136416077613831,25.0,-600.226135253906,1.65480923652649,0.134668782353401,5.97900009155273,0.0,0.980392932891846,5.39231729507446,-54.4433898925781,0.0,0.937809228897095,0.0,218.0,3.85983943939209,12.4850835800171,0.0,-0.189911141991615,5.0,0.0,92.452,164.0,0.0,0.0,16.0773506164551,8.0,0.0,9.1160249710083
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,1.80209517478943,0.0,1.84650695323944,3.29497289657593,0.81649661064148,0.0,0.0,0.0,4.37461805343628,5.63900327682495,0.0,0.0,20.050500869751,6.92853164672852,1.15738928318024,0.0,68.0349988937378,0.0,0.0,0.0,3.0,2.82572150230408,0.0,0.0,0.196308359503746,0.200000002980232,0.0,-0.0586995594203472,0.0,0.0,2.0,0.0,-0.0265947785228491,0.0,0.25,0.0,0.0,0.565301597118378,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.344836950302124,0.0,0.0,0.0,0.0,0.0,80.0299987792969,0.803691625595093,3.0,0.0,0.240317568182945,0.0,0.0,0.0908000022172928,0.0,0.0281533822417259,0.0,0.0,0.0,1.0,63.2653656005859,0.0,1.35000002384186,18.0,18.9174270629883,0.0883395969867706,0.0,2.21619081497192,2.0,1.0,0.0,5.0,4.37881994247437,0.0,2.25,5.0,4.0,0.953506112098694,0.40824830532074,0.0,0.0,0.0,0.333333343267441,3.0,0.0,0.0,3.01149106025696,3.0,0.0,6.49444532394409,16.0,5.0,5.24582433700562,2.25,1.0,4.88583660125732,0.0,4.0,0.5,0.40824830532074,0.0,2.66418385505676,103.42862701416,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,89.8000946044922,1.0,4.0,0.351259112358093,0.0,5.0,79.2500381469727,11.0,,27.2843933105469,32.6699981689453,0.0,280.568084716797,0.0,0.0,0.0,0.0,0.0,0.0653609186410904,8.17724227905273,0.0,16.0168151855469,-0.041026946157217,0.0393256060779095,0.0,0.0,-0.0309791192412376,170.412368774414,0.0,83.8946685791016,11.9989995956421,0.437115848064423,15.3605871200562,1.0,0.170300960540771,1.42717027664185,0.2294,0.0,0.0,0.0,0.0,0.0,0.0,225.490234375,0.5,0.0,0.0,3.30267548561096,67.4254379272461,0.0,0.0,10.5227575302124,7.8989405632019,1.27700138092041,0.0,0.0,0.0816496610641479,0.928863227367401,0.0,0.0,0.0,55.0778617858887,0.0,0.163299322128296,0.0,-16.4692249298096,0.645217478275299,0.0,0.0,-7.46164655685425,0.0,0.0082446401938796,0.0,4.0,0.0,0.0,0.0,0.0,0.0,15.4530906677246,32.67,0.173324480652809,0.138189539313316,4.0,-4.6207389831543,0.291076570749283,0.0,-0.275000005960464,0.0,1.0,3.32192802429199,-2.09349989891052,1.0,0.0,0.0,19.0,0.0,0.0,0.0,-0.275394976139069,2.0,,19.482,16.0,0.0,0.0,4.28445720672607,0.0,1.0,2.27005553245544
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,4.83012723922729,0.0,3.31089448928833,8.20553302764893,3.73205089569092,0.0,2.0,0.0,0.121493719518185,8.6635046005249,0.0,0.0,48.6383018493652,48.4974822998047,3.08139991760254,0.0,161.059998512268,0.0,0.0,0.0,4.0,4.56174325942993,0.0,0.0,0.15451654791832,1.12487936019897,24.1935367584229,-0.153149902820587,0.0,0.0245071537792683,6.0,0.0,-0.0161021202802658,0.0,0.3,0.0,0.508888065814972,0.265562266111374,0.0,0.0,0.0,0.0735214650630951,0.0,1.5,0.0,0.612871825695038,0.0,0.0,0.0,0.0,0.0,674.049987792969,0.845483481884003,5.0,0.0,0.838005483150482,0.0,0.0,-1.11600005626678,0.0,0.0339817889034748,0.0,0.0,0.0,3.0,131.853652954102,0.0,1.57000005245209,142.0,130.687454223633,0.220977559685707,0.0,5.29948043823242,18.0,1.0,0.0,11.0,5.83856773376465,0.0,3.59999990463257,11.0,1.9753086566925,0.801928579807281,1.46225047111511,0.0,0.0,0.096225045621395,0.5,4.0,1.28867518901825,0.0,21.7929458618164,4.0,0.288675129413605,18.504846572876,50.0,11.0,19.4545764923096,3.6,4.0,27.213399887085,0.0,1.97530864197531,4.30761861801147,4.44337558746338,0.0,21.9867744445801,448.139801025391,0.0,0.0,0.0,5.73205089569092,12.0,0.0,0.0,0.0,3.65470051765442,0.0,479.096496582031,0.0,10.0,0.375527083873749,0.0,11.0,650.635986328125,29.0,0.0,650.445617675781,36.5999984741211,0.0,370.712280273438,379.755004882812,0.0,0.0,0.0,0.0,0.330312192440033,34.0557250976562,0.0,30.973762512207,-0.364858984947205,0.480397492647171,0.0,0.0,-0.39861935377121,272.866851806641,0.117924742400646,391.413024902344,11.9935503005981,0.485556960105896,19.7784271240234,0.0,0.0526215173304081,1.59144532680511,0.7793,0.0,0.0,0.0,0.0,1.0,0.0,333.886352539062,1.0,0.0,0.0,8.42104530334473,330.933227539062,0.0612640641629696,0.0,30.2942733764648,13.4196062088013,3.85773015022278,0.0,0.0,2.19077062606812,3.91284251213074,0.0,0.0,0.0,61.0194816589355,3.13577365875244,2.34598922729492,0.0,-60.4797859191895,0.493016570806503,1.7806499004364,1.61077451705933,-6.35882091522217,0.0,1.2454559803009,0.0,10.0,0.0,0.0,0.0,0.0,0.0,24.0969486236572,36.6,0.273273646831512,0.275679409503937,10.0,-23.8838195800781,1.81323862075806,0.0,-0.560999989509583,0.0,0.938735961914062,4.45943164825439,-2.51113533973694,3.0,0.0,0.0,62.0,0.0,0.0,0.0,-0.278349429368973,3.0,0.0,48.6675,50.0,0.0,0.0,9.23205089569092,0.0,3.0,4.83012723922729
-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%29,5.57005214691162,0.0,6.08072710037231,9.5874195098877,3.68898367881775,0.0,2.84900808334351,0.0,0.527428686618805,8.86913108825684,1.0,1.74382984638214,43.4147987365723,49.2647552490234,2.44768190383911,0.0,172.106997489929,1.07013893127441,0.0,0.634585499763489,7.0,4.4594988822937,0.0,0.0,0.195306822657585,0.425910323858261,70.2957534790039,-0.304660618305206,0.0,0.0,2.0,0.0,-0.0492612607777119,1.31037068367004,0.230769230769231,0.0,0.0382757559418678,0.186314940452576,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.453500300645828,0.0,0.0,0.0,0.0,0.0,573.070007324219,0.804693162441254,3.0,0.0,1.25524711608887,5.0,0.0,-1.93599998950958,0.0,0.0529831349849701,0.0,2.0,0.0,1.0,146.105316162109,1.0,1.35000002384186,262.0,227.91081237793,0.110458329319954,1.0,9.61996173858643,14.0,1.0,0.0,11.0769233703613,2.43093061447144,0.0,5.02422142028809,5.0,3.32409977912903,0.967833578586578,1.04433107376099,0.0,0.0,0.0,0.428571432828903,6.0,0.20412415266037,1.0,23.9153594970703,6.0,0.0,15.9343976974487,60.0,11.0769230769231,15.3815498352051,5.0242214532872,7.0,20.2950038909912,2.0,3.32409972299169,0.5,1.72744655609131,0.0,17.2950038909912,606.211242675781,1.0,0.333333343267441,0.0,2.33629703521729,16.5437164306641,0.0,2.62074136734009,1.21644043922424,2.44317555427551,0.0,666.310424804688,1.59054148197174,13.0,0.255301415920258,0.0,13.0,847.530395507812,27.0,0.0,654.327941894531,17.0699996948242,0.0,355.810424804688,554.610595703125,0.0,0.0,0.117851130664349,0.0,0.41605669260025,18.9028987884521,0.151374712586403,16.0059280395508,-0.17573007941246,-0.0160318668931723,0.0,0.243120849132538,-0.118189662694931,259.663299560547,0.0720535889267921,664.686340332031,11.988697052002,0.36996927857399,43.5669708251953,2.0,0.225680187344551,1.38249683380127,0.0689000000000001,0.0,0.0,0.0,0.0,0.0,0.0,342.884735107422,0.75,0.0,0.0,7.68904685974121,534.868591308594,0.164972379803658,1.0,27.2971019744873,22.5764408111572,3.95189094543457,0.0,0.0,0.543313920497894,2.96202850341797,1.01626551151276,1.0,2.0,83.2214431762695,0.594139099121094,1.61036562919617,0.16666667163372,-129.817779541016,0.559027254581451,0.425063639879227,1.02552545070648,-20.9905281066895,0.456179112195969,3.74809598922729,0.225328728556633,13.0,2.38110160827637,0.0,0.0,0.0981440246105194,0.0,35.4611740112305,99.73,0.29493373632431,0.139759227633476,13.0,-55.3161582946777,1.05901026725769,0.0,-1.98099994659424,0.0,0.835027635097504,4.70043992996216,-8.94419384002686,3.0,0.0589255653321743,3.0,143.0,0.0558150969445705,0.0539997443556786,0.0,-0.355769038200378,6.0,0.0,45.3086,60.0,0.0,0.0,9.8449354171753,0.0,3.0,6.10906076431274
-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%2C1-2H3,19.643497467041,1.0,12.7140026092529,21.9137420654297,17.206615447998,0.0,14.3236303329468,2.0,0.324310541152954,12.8068265914917,0.0,11.5602998733521,175.290298461914,400.616821289062,6.03979110717773,0.0,601.291984558105,8.4569091796875,6.0,6.21558332443237,24.0,4.55031681060791,1.0,3.0,0.40368464589119,2.52933573722839,189.730667114258,-1.35138094425201,0.0,0.224923878908157,2.0,0.0,-0.0828668028116226,31.6506214141846,0.270833333333333,0.0,1.06487166881561,0.117232657968998,10.0,0.0,9.53602313995361,0.272967100143433,0.0,0.0,9.0,0.426843464374542,0.0,0.0,0.0,0.0,0.0,6757.08984375,0.596315324306488,7.0,2.0,1.99623429775238,6.0,0.0,1.6298999786377,0.0,0.0355586633086205,0.0,4.0,0.0,1.0,473.876495361328,1.0,4.32000017166138,8301.0,1586.35620117188,0.144199371337891,7.0,28.2575588226318,85.0,3.0,0.0,35.3107643127441,1.43562078475952,0.0,14.6319446563721,9.0,6.95155715942383,0.8490149974823,3.996497631073,0.0,0.0,0.321975260972977,0.5,7.0,1.86477935314178,13.0,136.050933837891,7.0,0.55756676197052,64.4323120117188,240.0,35.3107638888889,54.7266731262207,14.6319444444444,7.0,81.3277893066406,2.0,6.95155709342561,0.16666667163372,10.575098991394,0.0,97.0793228149414,3620.32958984375,2.0,5.09344291687012,0.0,17.9087390899658,96.721534729004,6.0,0.0,4.04143524169922,26.2441005706787,0.0,4396.54541015625,0.0,48.0,0.275616616010666,2.31898379325867,44.0,6668.5380859375,89.0,0.0,7427.69482421875,104.139999389648,0.0,701.714416503906,6595.490234375,0.0,2.0,0.0721687823534012,1.10520946979523,0.882859885692596,56.804313659668,0.508357048034668,34.969856262207,-0.334104150533676,-0.211837515234947,2.0,1.22368335723877,0.226067692041397,171.719680786133,-0.0621835589408875,2984.21508789062,11.8999996185303,0.422364264726639,105.569801330566,0.0,0.185138016939163,1.35964107513428,5.41540000000001,2.0,1.43938672542572,1.09162104129791,6.0,0.0,4.0,531.582397460938,1.0,2.0,0.0,27.2856616973877,1779.53332519531,0.21283495426178,0.0,101.877685546875,31.6985969543457,17.0294246673584,0.0,0.0,6.50152826309204,14.3354663848877,0.0,4.0,0.0,359.862701416016,10.8333721160889,11.668119430542,0.0,-1204.68188476562,0.510433375835419,14.6406936645508,9.41854858398438,-73.871208190918,6.94144344329834,2.656574010849,4.91856336593628,48.0,8.10690975189209,0.0,0.0,3.38395380973816,7.92202663421631,320.7978515625,104.14,0.261738836765289,0.078124113380909,48.0,-1073.90771484375,3.15994763374329,0.0,4.6230001449585,4.0,0.78716504573822,6.45943164825439,-65.8521270751953,13.0,0.0721687823534012,2.0,1757.0,0.366010159254074,0.80411422252655,3.0,-0.392644286155701,23.0,0.0,171.9546,240.0,0.0,2.0,31.7000961303711,4.0,13.0,20.9625301361084
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,5.58067274093628,0.0,3.97607922554016,6.87158155441284,5.30288314819336,0.0,4.02093982696533,0.0,7.10807609558105,11.1184196472168,0.0,2.23224329948425,59.7775993347168,18.3843269348145,2.8955020904541,0.0,265.913993835449,1.30823826789856,6.0,0.438459068536758,6.0,4.90178108215332,0.0,0.0,0.769979119300842,0.691946685314178,110.652786254883,-0.784656941890717,0.25,0.0,0.0,0.0,-0.128369942307472,5.24148273468018,0.0,0.0,0.302450954914093,0.25131094455719,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.404746919870377,0.0,0.0,2.0,0.0,0.0,14.0600004196167,0.230020895600319,10.0,0.0,0.234405711293221,6.0,0.0,2.55640006065369,2.0,0.0321134552359581,0.0,0.0,2.0,0.0,49.7043724060059,0.0,1.67999994754791,272.0,50.6518669128418,2.90133805869175e-10,0.0,6.9392786026001,25.0,0.0,0.0,12.0714282989502,13.900426864624,0.0,4.67999982833862,2.0,2.02040815353394,0.576616287231445,1.04196584224701,0.0,0.0,0.0,0.333333343267441,2.0,0.536491930484772,0.0,11.5127458572388,2.0,0.0,45.5709915161133,68.0,12.0714285714286,22.1393203735352,4.68,2.0,35.9462699890137,0.0,2.02040816326531,0.0,3.33378648757935,0.0,64.5110931396484,1059.82678222656,0.0,0.0,0.0,5.4429349899292,65.2825164794922,6.0,0.0,0.0,7.34114503860474,0.0,1238.884765625,0.0,14.0,0.42137348651886,0.0,14.0,1739.90417480469,14.0,0.0,1806.13317871094,47.5800018310547,0.0,354.198089599609,1119.21826171875,0.0,4.0,0.0,0.0,0.327585756778717,3.0,0.0370370373129845,34.9720077514648,-0.0217668302357197,-0.0224696286022663,6.0,0.200526431202888,-0.168950691819191,-251.000030517578,0.0194336883723736,473.712158203125,11.9985437393188,0.488394886255264,74.6008453369141,0.0,0.183969885110855,1.37211358547211,4.04356,4.0,0.0,0.0,0.0,0.0,0.0,106.925415039062,0.5,0.0,0.0,9.4300012588501,108.96369934082,0.238039314746857,0.0,25.0,14.9279670715332,4.71500062942505,0.16666667163372,0.0,1.95765221118927,3.74139356613159,0.0,0.0,0.0,357.925445556641,2.62753510475159,3.1923041343689,0.0,-364.748443603516,0.478971779346466,3.17249298095703,1.89992594718933,-59.6728782653809,0.88941341638565,6.53518104553223,0.434356480836868,14.0,9.1254653930664,0.0,0.0,0.11242251843214,0.0,166.381958007812,47.58,0.162714838981628,0.15365169942379,14.0,-169.553634643555,1.99367811148932e-09,0.0,2.40599989891052,0.0,0.761960685253143,4.80735492706299,-27.7389888763428,0.0,0.0,0.0,132.0,0.015625,0.0864933356642723,0.0,-0.257101595401764,5.0,0.0,55.912,68.0,0.0,2.0,10.8783149719238,0.0,0.0,6.54011106491089
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,4.533371925354,0.0,5.47596216201782,7.98462295532227,2.18682599067688,0.0,1.76289176940918,0.0,4.00872182846069,7.76051044464111,0.0,1.05156683921814,41.8039016723633,30.8290882110596,1.66304457187653,0.0,148.076996803284,0.38490018248558,0.0,0.0,6.0,3.36466026306152,0.0,0.0,0.255994826555252,0.465148359537125,75.9758834838867,-0.293341994285583,0.5,0.0,2.0,0.0,-0.058307196944952,2.30940103530884,0.5,0.0,0.0,0.341551572084427,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.552456736564636,0.0,0.0,0.0,0.0,0.0,466.049987792969,0.744005143642426,3.0,2.0,0.85254830121994,0.0,0.0,-1.00940001010895,0.0,0.043189886957407,0.0,2.0,0.0,1.0,101.638542175293,0.0,1.57000005245209,172.0,116.466621398926,0.105905622243881,4.0,5.90016984939575,10.0,1.0,0.0,11.0,3.72544145584106,0.0,5.625,11.0,6.40000009536743,0.649043023586273,1.0206207036972,0.0,0.0,0.0,0.5,5.0,0.0,2.0,15.1436309814453,5.0,0.0,14.0433835983276,44.0,11.0,11.910008430481,5.625,3.0,14.5465745925903,2.0,6.4,0.16666667163372,0.9112309217453,0.0,12.4358568191528,407.586578369141,2.0,1.41421353816986,0.0,1.44181478023529,13.7676706314087,0.0,0.0,1.78885436058044,1.50505578517914,0.0,416.618988037109,1.0,10.0,0.2082809060812,0.0,11.0,466.690612792969,25.0,,382.606018066406,73.129997253418,0.0,293.632019042969,350.302978515625,0.0,0.0,0.0,0.0,0.231049239635468,16.9228973388672,0.0,16.0169315338135,-0.0617987066507339,-0.0687946006655693,0.0,0.0,0.0711429193615913,180.372467041016,-0.0753641799092293,423.530120849609,11.9989995956421,0.415782511234283,37.5141220092773,1.0,0.264360100030899,1.53250336647034,-0.2686,0.0,0.56462162733078,0.0,0.0,0.0,0.0,274.990173339844,1.0,2.0,0.0,6.76601696014404,315.108581542969,0.205558061599731,0.0,24.5011024475098,15.9633226394653,3.50262451171875,0.0,0.0,0.319594204425812,2.65129017829895,0.0,0.0,0.0,94.6177139282227,0.436083346605301,1.0654159784317,0.0,-108.421516418457,0.564264178276062,0.312823891639709,0.751200199127197,-21.5508003234863,0.31221878528595,1.01888835430145,0.156109392642975,10.0,0.25,0.0,0.0,0.0,0.0,34.9714508056641,73.13,0.173882409930229,0.183410257101059,10.0,-40.0734481811523,0.845616459846497,0.0,-0.773000001907349,3.0,0.794441938400269,4.45943164825439,-7.96534585952759,5.0,0.0,2.0,92.0,0.0,0.0,0.0,-0.392380654811859,5.0,,40.7296,44.0,0.0,0.0,8.85337162017822,0.0,5.0,5.05774927139282
-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%2C4-5H2,6.75483989715576,0.0,4.75321769714355,8.54248905181885,5.88070917129517,0.0,5.32672452926636,0.0,1.18878972530365,10.2320804595947,0.0,4.28990125656128,12.6166000366211,33.8962364196777,3.41562128067017,0.0,190.136995315552,3.15757918357849,6.0,2.24770522117615,6.0,3.88489055633545,0.0,0.0,0.367126077413559,0.440610438585281,0.0,-0.242753475904465,7.9133334159851,0.0,0.0,0.0,-0.0327486097812653,15.7143325805664,0.0588235294117647,0.0,0.0984654203057289,0.1916214376688,5.0,0.0,0.0,0.0,0.0,0.0,3.0,0.320906192064285,0.0,0.0,0.0,0.0,0.0,574.030029296875,0.632873892784119,9.0,0.0,0.418472975492477,11.0,1.0,0.0781999975442886,0.0,0.0282470490783453,0.0,1.0,0.0,0.0,134.501892089844,0.0,2.45000004768372,317.0,88.9362030029297,0.0437401346862316,0.0,6.00322008132935,25.0,2.0,0.0,10.1730108261108,7.41628170013428,0.0,3.78559994697571,3.0,1.55555558204651,0.723794162273407,1.04994332790375,0.0,0.0,0.0,0.5,2.0,0.348110347986221,3.0,19.2874755859375,0.0,0.0,16.9089260101318,84.0,10.1730103806228,18.2731170654297,3.7856,0.0,26.7710227966309,0.0,1.55555555555556,0.0,2.71277952194214,0.0,26.8269233703613,967.853759765625,0.0,0.0,0.0,4.74967050552368,23.4911079406738,6.0,0.0,0.0,6.65723514556885,0.0,1185.08459472656,0.0,17.0,0.399839133024216,0.0,15.0,1754.79528808594,26.0,0.0,1629.07995605469,34.1399993896484,0.0,461.004943847656,1168.42150878906,0.0,0.0,0.096225045621395,0.0,0.0636431500315666,13.2812767028809,0.315235257148743,15.995922088623,-0.00506223505362868,-0.0196422412991524,4.0,0.563661098480225,-0.00350326765328646,122.511070251465,-0.00234738457947969,304.828674316406,11.8500003814697,0.492005884647369,28.1192989349365,0.0,0.167315542697906,1.3062025308609,3.3698,0.0,0.5,0.0,0.0,0.0,2.0,291.757995605469,1.0,0.0,0.0,8.06467533111572,192.918106079102,0.0,0.0,31.1587238311768,13.0220289230347,4.95056247711182,0.0,1.0,1.08164691925049,3.84061884880066,0.0,0.0,0.0,169.246932983398,1.71307837963104,3.05057907104492,0.0,-111.910552978516,0.493290424346924,2.01303863525391,2.39064002037048,-15.0972709655762,1.63413548469543,0.00611524004489183,0.999377191066742,17.0,6.08364343643188,0.0,0.0,0.612310349941254,0.0,78.0236740112305,45.82,0.162112727761269,0.196880087256432,17.0,-51.5913162231445,0.373649597167969,0.0,4.86499977111816,0.0,1.0,4.90689039230347,-6.95991659164429,1.0,0.0625,0.0,164.0,0.148308381438255,0.219811335206032,2.0,-0.156266584992409,5.0,0.0,60.178,84.0,0.0,3.0,10.4138488769531,1.0,1.0,7.2708568572998
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,4.07651567459106,0.0,5.85579395294189,8.30791091918945,3.00160050392151,0.0,2.02360343933105,0.0,0.352993845939636,7.78720188140869,0.0,1.17846834659576,43.9767990112305,32.8969497680664,1.33121955394745,0.0,185.525996208191,0.392258912324905,0.0,0.201184466481209,8.0,3.394291639328,0.0,0.0,0.430080145597458,0.115432038903236,116.661209106445,-0.588695764541626,2.06597971916199,0.0,0.0,0.0,-0.0967609733343124,1.63299322128296,0.545454545454545,0.0,0.0141421351581812,0.288075983524323,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.352390587329865,0.0,0.0,0.0,0.0,0.0,309.070007324219,0.569919884204865,6.0,2.0,0.780109047889709,0.0,0.0,0.429199993610382,0.0,0.0501025542616844,0.0,0.0,0.0,1.0,99.1096420288086,0.0,1.24000000953674,226.0,135.661758422852,0.134919300675392,4.0,8.71288394927979,13.0,1.0,0.0,12.0,9.61517810821533,0.0,7.63888883590698,12.0,5.32544374465942,0.578574657440186,0.402368932962418,0.0,0.0,0.0,0.5,6.0,0.117851130664349,4.0,15.8512535095215,6.0,0.0,23.1161251068115,46.0,12.0,15.1941165924072,7.63888888888889,4.0,16.9689559936523,2.0,5.32544378698225,0.0,1.06903564929962,0.0,18.7361164093018,456.827606201172,2.0,0.0,0.0,1.44280898571014,17.660062789917,0.0,0.333333343267441,0.0,1.40829122066498,0.0,463.085052490234,1.41421353816986,11.0,0.160235166549683,0.0,12.0,498.934692382812,22.0,0.0,484.420928955078,85.4899978637695,0.0,300.353179931641,398.725006103516,0.0,1.0,0.0,0.0,0.361013442277908,14.2900695800781,0.0,34.9693794250488,-0.197442963719368,0.0642147287726402,0.0,0.0,3.78514705516864e-05,58.315185546875,-0.174739584326744,570.811340332031,11.9985771179199,0.359306335449219,61.2442054748535,2.0,0.278634160757065,1.2374392747879,0.1149,1.0,0.646330416202545,0.0,0.0,0.0,0.0,237.664794921875,1.0,2.0,0.0,7.1066370010376,325.316711425781,0.279753446578979,0.0,23.3539295196533,20.8934860229492,3.80386161804199,0.0,0.0,0.225358620285988,2.1770658493042,0.0,1.0,0.0,179.349609375,0.225064158439636,1.14799833297729,0.0,-245.494613647461,0.525742292404175,0.178404599428177,0.580456912517548,-40.3507194519043,0.282349407672882,0.184212639927864,0.11538390815258,11.0,0.0,0.0,1.0,0.0498786605894566,0.0,74.7913665771484,85.49,0.236419677734375,0.172683864831924,11.0,-102.374786376953,1.1208975315094,0.0,-0.291000008583069,2.0,0.720246553421021,4.58496236801147,-16.8268299102783,6.0,0.0,2.0,129.0,0.0,0.0,0.0,-0.394364327192307,7.0,0.0,45.2376,46.0,0.0,0.0,9.39734077453613,0.0,6.0,5.75674867630005
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,2.18252205848694,1.0,2.58346724510193,4.08517837524414,0.866025388240814,0.0,0.577350258827209,0.0,2.21769237518311,5.3898344039917,0.0,0.0,19.8181991577148,9.81912231445312,0.96607220172882,0.0,82.0379981994629,0.0,0.0,0.0,4.0,3.96614265441895,0.0,0.0,0.374754905700684,0.0456435456871986,114.704429626465,-0.349754273891449,0.0,0.0,1.0,0.0,-0.0872375518083572,0.5,0.4,1.0,0.0,0.349160969257355,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.378064930438995,0.0,0.0,0.0,0.0,0.0,114.029998779297,0.625245094299316,4.0,1.0,0.583533763885498,0.0,0.0,0.821900010108948,0.0,0.049074936658144,0.0,0.0,0.0,0.0,57.805850982666,0.0,1.46000003814697,32.0,53.9495086669922,0.131117656826973,2.0,4.5371298789978,3.0,0.0,0.0,6.0,13.4438934326172,0.0,3.20000004768372,6.0,5.33333349227905,0.56314617395401,0.40824830532074,0.0,0.0,0.0,0.5,3.0,0.0,1.0,4.39708757400513,3.0,0.0,7.90892601013184,20.0,6.0,6.16246128082275,3.2,3.0,7.21349287033081,2.0,5.33333333333333,0.0,0.288675129413605,0.0,3.49827718734741,139.028106689453,2.0,1.0,0.0,0.288675129413605,2.49827718734741,0.0,0.0,0.333333343267441,0.0,0.0,124.140464782715,0.0,5.0,0.236482247710228,0.0,6.0,112.48445892334,13.0,0.0,67.5381774902344,53.310001373291,0.0,189.356582641602,37.2463722229004,0.0,0.0,0.0,0.0,0.251423269510269,9.56844902038574,0.0,15.9982585906982,-0.215733915567398,0.121631443500519,0.0,0.0,-0.0234279092401266,76.164306640625,-0.00818125810474157,283.776519775391,11.9965486526489,0.42555296421051,41.4473152160645,0.0,0.224300056695938,1.36654365062714,0.5157,0.0,0.0,0.5,0.0,0.0,0.0,190.112655639648,1.0,1.0,0.0,3.56256866455078,177.429870605469,0.377241492271423,0.0,12.6515512466431,14.9217748641968,1.67351281642914,0.0,0.0,0.0322748608887196,0.738165259361267,0.0,1.0,0.0,113.948356628418,0.0322748608887196,0.281056076288223,0.0,-106.346641540527,0.562925755977631,0.0,0.136718511581421,-26.5255393981934,0.0,0.675519585609436,0.0,5.0,0.0,0.0,0.0,0.0,0.0,34.6472511291504,53.31,0.294877767562866,0.295053899288177,5.0,-32.335865020752,0.535639047622681,0.0,0.9200000166893,2.0,0.622758507728577,3.58496260643005,-8.0653829574585,2.0,0.0,2.0,31.0,0.0,0.0,0.0,-0.345390141010284,3.0,0.0,21.9815,20.0,0.0,0.0,4.99156379699707,0.0,2.0,2.77005553245544
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,1.85162401199341,1.0,2.564213514328,3.83916735649109,0.98559856414795,0.0,0.40824830532074,0.0,3.10931634902954,5.83927726745605,0.0,0.0,18.5394992828369,8.55392169952393,0.666065752506256,0.0,64.0429983139038,0.0,0.0,0.0,3.0,4.48481035232544,0.0,0.0,0.153021097183228,0.117851130664349,38.6458206176758,-0.0707859173417091,0.5,0.0,1.0,0.0,-0.0481134876608849,2.0,0.2,0.0,0.0,0.805164992809296,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.353775322437286,0.0,0.0,0.0,0.0,0.0,149.009994506836,0.846978902816772,0.0,0.0,0.391803354024887,0.0,0.0,-0.42960000038147,0.0,0.0385689251124859,0.0,1.0,0.0,0.0,80.9069290161133,0.0,1.78999996185303,17.0,37.4266777038574,0.158598974347115,2.0,3.68426322937012,2.0,0.0,0.0,3.20000004768372,31.1162624359131,0.0,1.0,2.0,0.639999985694885,0.524813115596771,0.20412415266037,0.0,0.0,0.0,0.333333343267441,1.0,0.0,2.0,3.67481303215027,1.0,0.0,5.77446889877319,22.0,3.2,5.66418409347534,1.0,1.0,3.33209204673767,0.0,0.326530612244898,0.0,0.20412415266037,0.0,2.33209204673767,135.374816894531,0.0,1.15470051765442,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,138.872116088867,0.0,5.0,0.173492237925529,0.0,5.0,82.7509536743164,13.0,0.0,45.460277557373,12.5299997329712,0.288675129413605,270.423980712891,0.0,0.20412415266037,0.0,0.0,0.0,0.174689188599586,10.6616563796997,0.0,15.9974174499512,-0.0814744234085083,-0.00539234094321728,0.0,0.0,-0.000477831112220883,214.481399536133,0.0,142.972366333008,11.9969358444214,0.418726414442062,26.7909145355225,0.0,0.250931590795517,1.36482834815979,0.7952,0.0,0.0,0.0,1.0,0.0,0.0,261.775604248047,0.5,0.0,0.0,3.3998122215271,121.094581604004,0.125039130449295,1.0,13.1763439178467,11.9204893112183,2.04798078536987,0.0,0.0,0.117851130664349,1.36359012126923,0.0,0.0,0.0,47.2941970825195,0.0,0.6910440325737,0.0,-21.8777885437012,0.592326581478119,0.0,0.235702261328697,-14.8704261779785,0.0,0.184556156396866,0.0,5.0,0.0,0.16666667163372,0.0,0.0,0.0,14.617208480835,12.53,0.0952931940555573,0.17561212182045,5.0,-6.76176357269287,0.60888797044754,0.117851130664349,0.628000020980835,2.0,0.874960839748383,3.32192802429199,-4.59599924087524,1.0,0.0,0.0,25.0,0.0,0.0,0.0,-0.393849730491638,2.0,0.0,20.031,22.0,0.0,0.0,3.69867062568665,0.0,1.0,2.4318516254425
-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%29,10.6500368118286,2.0,17.4890804290771,22.8616485595703,9.04504299163818,0.0,7.21736097335815,0.0,0.408800065517426,10.8731727600098,0.0,5.20992040634155,94.3161010742188,200.764068603516,4.3221583366394,0.0,363.114991188049,3.62571668624878,6.0,2.42630624771118,12.0,5.00184106826782,0.0,0.0,0.347248166799545,0.902124762535095,77.7823791503906,-0.710533201694489,7.87924528121948,0.0,1.0,0.0,-0.0575366355478764,17.9404563903809,0.185185185185185,0.0,0.148626267910004,0.169092744588852,6.0,0.0,0.0,0.0,0.0,0.0,7.0,0.3954136967659,0.0,0.0,0.0,0.0,0.0,1801.06994628906,0.652751803398132,12.0,0.0,1.33564949035645,12.0,0.0,-1.19219994544983,0.0,0.0320889465510845,0.0,3.0,0.0,0.0,346.866882324219,1.0,2.67000007629395,1567.0,709.753051757812,0.0459463857114315,2.0,17.0517997741699,37.0,1.0,0.0,19.7530860900879,1.40614628791809,0.0,9.27392292022705,3.0,5.04166650772095,0.818280816078186,1.54731369018555,0.0,0.333333343267441,0.0,0.5,4.0,0.393634557723999,6.0,98.501319885254,4.0,0.0,43.4688911437988,128.0,19.7530864197531,33.2286758422852,9.27392257121987,3.0,48.5159873962402,1.0,5.04166666666667,0.0,3.80492401123047,0.0,55.266788482666,1696.92907714844,1.0,1.52930331230164,0.0,5.63974189758301,53.2008895874023,6.0,0.25,1.52181828022003,7.31143283843994,0.0,1962.47912597656,0.0,27.0,0.189057171344757,0.0,25.0,2656.654296875,47.0,0.0,2578.22412109375,59.9199981689453,0.0,651.183776855469,2272.59008789062,0.0,2.0,0.144337564706802,0.0,0.675301373004913,31.6605548858643,0.23814482986927,34.970157623291,-0.313986122608185,-0.14299750328064,3.0,0.378629595041275,0.271440804004669,222.70182800293,-0.275226891040802,1491.59802246094,11.9985103607178,0.39225235581398,65.3340148925781,1.0,0.323747336864471,1.3966988325119,4.3926,2.0,0.0,0.365148365497589,2.0,0.0,3.0,475.834014892578,1.0,0.0,0.0,15.6464872360229,973.643310546875,0.106702320277691,1.0,55.3154449462891,23.3917560577393,9.4183282852173,0.0,0.0,1.75221383571625,7.37874698638916,0.0,2.0,1.0,253.132171630859,2.43548846244812,5.28177499771118,0.0,-517.954650878906,0.609032809734344,2.45727324485779,3.83609008789062,-41.9422607421875,1.99297702312469,1.42134082317352,1.20165264606476,27.0,8.46354866027832,0.0,0.0,0.592748403549194,0.0,184.524795532227,63.68,0.277164787054062,0.1354059278965,27.0,-377.571441650391,1.05041015148163,0.0,2.28600001335144,0.0,0.893297672271729,5.64385604858398,-30.5744895935059,5.0,0.144337564706802,1.0,506.0,0.124648496508598,0.174257785081863,0.0,-0.346215307712555,11.0,0.0,96.5842,128.0,0.0,1.0,17.8111896514893,0.0,5.0,12.0797185897827
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,3.70324802398682,0.0,4.75322484970093,6.52469873428345,3.12102699279785,0.0,2.04798078536987,0.0,12.9552049636841,7.68526124954224,0.0,1.47140455245972,36.918701171875,15.1950235366821,1.74658298492432,0.0,132.077997207642,0.902368903160095,6.0,0.402368932962418,7.0,3.33899903297424,0.0,0.0,0.536074280738831,0.157868936657906,78.3528747558594,-0.430002331733704,3.30192732810974,0.0,0.0,0.0,-0.0634680390357971,5.65685415267944,0.2,0.0,0.0,0.38794732093811,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.203239262104034,0.0,0.0,0.0,0.0,0.0,166.039993286133,0.463925719261169,10.0,1.0,0.372129678726196,6.0,0.0,-0.394199997186661,0.0,0.0570387244224548,0.0,0.0,0.0,0.0,70.8141326904297,0.0,1.67999994754791,125.0,56.8022842407227,0.00381482602097094,0.0,8.70645427703857,11.0,1.0,0.0,8.10000038146973,13.4126348495483,0.0,4.0,2.0,2.28571438789368,0.81072610616684,0.40824830532074,0.0,0.0,0.0,0.428571432828903,4.0,0.0,0.0,8.46368598937988,4.0,0.0,12.2689142227173,44.0,8.1,11.439302444458,4.0,0.0,13.3289251327515,2.0,2.28571428571429,0.0,0.98559856414795,0.0,12.9931087493896,401.396759033203,2.0,0.0,0.0,1.1148077249527,7.66073846817017,6.0,0.200000002980232,0.0,1.04044008255005,0.0,435.878631591797,0.0,10.0,0.267687916755676,0.0,10.0,523.676513671875,16.0,0.0,417.347869873047,61.689998626709,0.0,312.340240478516,187.634796142578,0.0,0.0,0.0,0.0,0.0554909333586693,6.85724210739136,0.0833333358168602,16.0168724060059,0.01047417614609,-0.0189683251082897,2.0,0.117851130664349,-0.00091782386880368,-28.1879405975342,-0.0146265085786581,313.387451171875,11.9989995956421,0.478749722242355,47.0811614990234,1.0,0.296372950077057,1.16065096855164,1.8856,0.0,0.142857149243355,0.0,0.0,0.0,4.0,181.252578735352,0.75,0.0,0.0,5.11207675933838,145.38850402832,0.200548395514488,0.0,18.3647575378418,22.2846374511719,2.70115494728088,0.0,0.0,0.249988168478012,1.74996447563171,0.0,0.0,1.0,209.440521240234,0.221938207745552,1.1018134355545,0.0,-167.998947143555,0.478661984205246,0.187363892793655,0.596823811531067,-24.7965259552002,0.362776964902878,0.155393645167351,0.123588941991329,10.0,0.333333343267441,0.0,0.0,0.0293697491288185,0.0,81.8269729614258,61.69,0.130157008767128,0.295919209718704,10.0,-65.6360321044922,0.0248905885964632,0.0,0.319999992847443,0.0,0.799451589584351,4.32192802429199,-9.6878318786621,2.0,0.0,2.0,100.0,0.0277777779847383,0.0263114888221025,0.0,-0.311220824718475,6.0,0.0,37.3062,44.0,0.0,0.0,7.39734125137329,0.0,2.0,4.86370325088501
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,2.91228413581848,1.0,2.72719717025757,4.57959890365601,2.30209517478943,0.0,1.59538793563843,0.0,0.446101635694504,6.59802532196045,0.0,1.10517168045044,30.0191993713379,11.1099710464478,1.60529434680939,0.0,108.055997848511,0.348461717367172,0.0,0.144337564706802,5.0,3.03827881813049,0.0,0.0,0.351857006549835,0.0577350258827209,20.789571762085,-0.197435602545738,3.96540641784668,0.0,0.0,0.0,-0.0443564839661121,0.0,0.125,0.0,0.0,0.481271296739578,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.30777508020401,0.0,0.0,0.0,0.0,0.0,140.039993286133,0.648142993450165,4.0,0.0,0.363688945770264,0.0,0.0,0.223100006580353,0.0,0.0374321974813938,0.0,0.0,0.0,1.0,70.8645477294922,0.0,1.46000003814697,64.0,39.7638359069824,0.053958348929882,2.0,4.09263944625854,7.0,1.0,0.0,6.125,10.0054235458374,0.0,3.11111116409302,2.0,1.79999995231628,0.566416203975677,0.20412415266037,0.0,0.0,0.0,0.400000005960464,4.0,0.0,2.0,5.44854593276978,4.0,0.0,10.2689142227173,34.0,6.125,9.96519756317139,3.11111111111111,0.0,11.2696714401245,0.0,1.8,0.0,0.492799282073975,0.0,8.9372091293335,265.990264892578,0.0,0.0,0.0,0.594861328601837,3.83036923408508,0.0,0.0,0.0,0.492799282073975,0.0,278.521118164062,1.0,8.0,0.35053163766861,0.0,8.0,310.947265625,14.0,0.0,212.722015380859,41.9000015258789,0.0,309.868469238281,67.0353469848633,0.0,0.0,0.0,0.0,0.147481873631477,8.77324199676514,0.102062076330185,15.9977855682373,-0.055682860314846,-0.0484479926526546,0.0,0.0721687823534012,0.0549362823367119,97.969337463379,-0.0238798297941685,185.540344238281,11.9969358444214,0.597689390182495,27.0440845489502,1.0,0.196632519364357,1.40998005867004,0.4091,0.0,0.0,0.333333343267441,0.0,0.0,0.0,214.313690185547,0.666666686534882,0.0,0.0,4.27983808517456,120.256675720215,0.0628733262419701,1.0,14.8447580337524,12.3772573471069,2.31988120079041,0.0,0.0,0.0977283865213394,1.38356494903564,0.0,0.0,0.0,116.344352722168,0.0966604053974152,0.839112281799316,0.0,-65.2836685180664,0.504515588283539,0.0719123482704163,0.471429884433746,-14.6668281555176,0.268005818128586,0.0497736111283302,0.0486815720796585,8.0,0.0,0.0,0.0,0.0111111113801599,0.0,38.4701957702637,41.9,0.115471802651882,0.159382924437523,8.0,-21.5865707397461,0.247107610106468,0.0,0.449000000953674,0.0,0.937126696109772,4.0,-4.84970474243164,1.0,0.0,0.0,60.0,0.0304290316998959,0.0136082759127021,2.0,-0.296010166406631,4.0,0.0,25.3732,34.0,0.0,0.0,5.81999111175537,0.0,1.0,3.9318516254425
-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%2C1H3,9.64627647399902,0.0,12.5903072357178,16.3092613220215,9.15354824066162,0.0,8.4356336593628,0.0,1.02728688716888,11.2950410842896,0.0,7.48173332214355,97.119400024414,69.3340606689453,3.59190154075623,0.0,252.230993270874,5.74008941650391,18.0,4.6350245475769,10.0,6.62159824371338,1.0,0.0,0.369623750448227,0.76678729057312,0.0,-0.284759610891342,14.7317943572998,0.0,1.0,0.0,-0.0157827027142048,31.6515140533447,0.0,0.0,0.20729698240757,0.0793948397040367,9.0,0.0,0.0,0.0,0.0,0.0,2.0,0.162165001034737,0.0,0.0,0.0,6.0,0.0,1261.0,0.630376279354095,18.0,0.0,0.485644400119781,21.0,0.0,3.21659994125366,0.0,0.0296193268150091,0.0,0.0,0.0,0.0,195.600006103516,0.0,3.76999998092651,804.0,150.691024780273,0.0077901566401124,1.0,9.19060707092285,41.0,0.0,0.0,13.4399995803833,1.10361242294312,0.0,5.0,0.0,1.92627823352814,0.969595849514008,1.36056053638458,0.0,0.0,0.0,0.5,0.0,0.477210491895676,2.0,47.2791213989258,0.0,0.0,21.0,126.0,13.44,25.0,5.0,0.0,38.0,0.0,1.92627824019025,0.0,4.01954030990601,0.0,41.0,1844.74450683594,0.0,2.06503129005432,0.0,7.39984464645386,36.0,21.0,0.0,2.37477493286133,11.6416597366333,0.0,2306.74072265625,0.0,25.0,0.220236927270889,0.0,21.0,3559.85278320312,37.0,0.0,3717.02465820312,0.0,0.0,557.03759765625,3124.2216796875,0.0,0.0,0.096225045621395,0.0,0.00472608953714371,17.4913120269775,0.406472027301788,12.1502876281738,-5.5544118367834e-05,-0.00281117693521082,3.0,0.912756025791168,0.000320661813020706,145.248947143555,0.00028612109599635,429.144012451172,11.8500003814697,0.540683507919312,25.2906379699707,0.0,0.328979671001434,1.2350766658783,5.5532,0.0,0.0,0.0,0.0,0.0,9.0,351.143280029297,1.0,0.0,0.0,12.1103658676147,270.522186279297,0.0,0.0,47.6286888122559,16.4990787506104,7.68317461013794,0.0,0.0,1.97703003883362,6.19606637954712,0.0,0.0,0.0,205.894317626953,3.1658251285553,5.10177755355835,0.0,-158.621810913086,0.532228171825409,4.2437629699707,4.08301877975464,-8.79155921936035,3.06801581382751,10.3465156555176,2.0545871257782,25.0,14.6705207824707,0.0,0.0,1.42765092849731,0.0,114.690879821777,0.0,0.127383857965469,0.0817557126283646,25.0,-88.3583145141602,0.127051696181297,0.0,6.13399982452393,0.0,1.0,5.39231729507446,-4.89722919464111,0.0,0.0625,0.0,364.0,0.181236639618874,0.351989060640335,0.0,-0.173958510160446,9.0,0.0,91.105,126.0,0.0,9.0,13.9743270874023,0.0,0.0,10.3264999389648
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,4.57458591461182,0.0,5.88386583328247,7.9127631187439,3.91745018959045,0.0,2.49884915351868,0.0,1.22106635570526,8.51525688171387,0.0,1.73876953125,45.407901763916,21.5324649810791,1.90032386779785,0.0,158.095996856689,1.1175240278244,6.0,0.706875443458557,8.0,3.34645557403564,0.0,0.0,0.487722098827362,0.249071195721626,0.0,-0.283786356449127,3.30192732810974,0.0,1.0,0.0,-0.0453850664198399,5.65685415267944,0.25,0.0,0.0333333350718021,0.247514575719833,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.141570433974266,0.0,0.0,0.0,0.0,0.0,229.050003051758,0.512277901172638,11.0,0.0,0.298074424266815,6.0,0.0,0.474999994039536,0.0,0.0264249332249165,0.0,0.0,0.0,1.0,64.6725082397461,0.0,1.67999994754791,210.0,37.6303939819336,0.0162488631904125,0.0,3.33601474761963,15.0,2.0,0.0,10.0833330154419,12.3920269012451,0.0,4.88888883590698,4.0,2.77777767181396,0.826484978199005,0.606493055820465,0.0,0.0,0.0,0.5,5.0,0.117851130664349,0.0,12.1820907592773,5.0,0.0,14.6289024353027,54.0,10.0833333333333,13.9654760360718,4.88888888888889,1.0,16.8826694488525,0.0,2.77777777777778,0.0,1.58205497264862,0.0,17.3254795074463,511.828674316406,0.0,1.15470051765442,0.0,1.86607563495636,11.9931087493896,6.0,0.16666667163372,0.63245552778244,1.84254634380341,0.0,564.584716796875,0.894427180290222,12.0,0.240159332752228,0.0,12.0,705.663391113281,19.0,0.0,620.398010253906,62.0999984741211,0.0,355.309692382812,358.952758789062,0.0,0.0,0.0,0.0,0.08992038667202,10.2284488677979,0.0833333358168602,16.0168724060059,-0.021353542804718,0.0137566467747092,2.0,0.107038088142872,-0.0244550108909607,8.7249231338501,-0.0171169266104698,206.740753173828,11.9989995956421,0.550411939620972,25.5147876739502,2.0,0.307693868875504,1.22186589241028,2.2021,0.0,0.125,0.0,0.0,0.0,4.0,182.017303466797,1.0,0.0,0.0,6.46753835678101,105.908721923828,0.0,0.0,21.8915500640869,9.38903427124023,3.28094267845154,0.0,0.0,0.466725438833237,2.21294140815735,0.0,0.0,0.0,173.292373657227,0.422864824533463,1.45126187801361,0.0,-100.832038879395,0.529883503913879,0.346078842878342,0.776368796825409,-16.12575340271,0.451580822467804,0.225624993443489,0.204993769526482,12.0,0.333333343267441,0.0,0.0,0.0797359496355057,0.0,61.5724601745605,62.1,0.130207613110542,0.184891924262047,12.0,-35.8265991210938,0.128573402762413,0.0,0.275000005960464,0.0,1.0,4.58496236801147,-5.72963619232178,3.0,0.0,0.0,138.0,0.0277777779847383,0.0248451996594667,0.0,-0.304970294237137,7.0,0.0,46.095,54.0,0.0,0.0,8.97469139099121,0.0,3.0,5.77438688278198
-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%2C1-6H2,7.90294790267944,0.0,8.47246170043945,12.2888669967651,5.72209024429321,0.0,5.15855836868286,0.0,0.706829309463501,10.7106351852417,0.0,4.21790742874146,66.2043991088867,57.0655555725098,3.43388652801514,0.0,218.150995254517,2.47045612335205,0.0,1.45665061473846,7.0,5.47773933410645,0.0,0.0,0.19577531516552,0.621719896793365,102.073455810547,-0.269387245178223,5.13504266738892,0.0,0.0,0.0,-0.0547777079045773,11.8415718078613,0.15,0.0,0.138439759612083,0.208648279309273,6.0,0.0,0.0,0.0,0.0,0.766309440135956,0.0,0.470327079296112,0.0,0.0,0.0,0.0,0.0,817.049987792969,0.804224669933319,11.0,0.0,1.10661470890045,0.0,0.0,-0.929899990558624,0.0,0.0424340628087521,0.0,0.0,0.0,3.0,199.779144287109,0.0,2.23000001907349,461.0,274.896514892578,0.0311272870749235,6.0,10.5411348342896,29.0,2.0,0.0,10.8800001144409,7.53453969955444,0.0,3.74609780311584,0.0,1.86555624008179,0.605513274669647,1.28645730018616,0.0,0.0,0.0,0.428571432828903,5.0,0.437474399805069,3.0,33.647876739502,5.0,0.0,19.6289024353027,102.0,10.88,22.1598510742188,3.74609781477627,5.0,24.3254795074463,0.0,1.41964689904934,0.0,2.898118019104,0.0,33.3458671569824,1128.74523925781,0.0,0.0,0.0,5.16036033630371,36.8404197692871,0.0,0.0,0.0,8.11326122283936,0.0,1425.11242675781,0.0,20.0,0.279430687427521,0.0,17.0,1714.06115722656,30.0,0.0,2004.92431640625,43.1699981689453,0.866025388240814,396.336120605469,1800.02136230469,0.5,0.0,0.0,0.0,0.514885008335114,22.0676918029785,0.803452134132385,15.9959239959717,-0.217502370476723,-0.178406208753586,0.0,1.49169266223907,0.191740557551384,303.256988525391,0.00221714284271002,685.812561035156,11.8999996185303,0.481321901082993,48.4512786865234,0.0,0.267081528902054,1.50922775268555,-1.0058,0.0,0.200000002980232,0.0,0.0,0.0,0.0,400.833282470703,0.75,0.0,0.0,9.47812843322754,551.547424316406,0.204798340797424,3.0,34.692310333252,21.149543762207,6.05378532409668,0.0,0.0,1.08203196525574,4.88131093978882,0.0,5.0,0.0,97.5762939453125,1.5310800075531,2.81718921661377,0.0,-134.265182495117,0.557578802108765,1.96647226810455,2.12561440467834,-27.3017349243164,1.43304240703583,0.864714026451111,0.812445163726807,20.0,6.08364343643188,0.670820415019989,0.0,0.452179193496704,0.0,48.6329612731934,43.17,0.216424211859703,0.157172471284866,20.0,-66.9190521240234,0.382519096136093,0.335410207509995,0.744000017642975,0.0,0.795201659202576,5.08746290206909,-13.6074466705322,3.0,0.0,0.0,217.0,0.312860637903214,0.475481152534485,1.0,-0.287609100341797,6.0,0.0,53.1826,102.0,0.0,0.0,11.568549156189,0.0,3.0,8.25401973724365
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,3.87694931030273,1.0,6.24768972396851,8.27938938140869,1.9242502450943,0.0,1.47517478466034,0.0,1.02826404571533,7.50366020202637,0.0,0.667497277259827,39.9681015014648,27.8115882873535,1.31312370300293,0.0,128.085996627808,0.25,0.0,0.16666667163372,7.0,4.29299449920654,0.0,0.0,0.267310976982117,0.467173844575882,53.6195411682129,-0.242044553160667,1.31037068367004,0.0,2.0,0.0,-0.0459427200257778,2.70160007476807,0.555555555555556,0.0,0.0,0.343967795372009,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.455249458551407,0.0,0.0,0.0,0.0,0.0,439.019989013672,0.732689023017883,3.0,0.0,0.663434684276581,0.0,0.0,1.23570001125336,0.0,0.0313056372106075,0.0,1.0,0.0,0.0,119.657600402832,2.0,2.11999988555908,142.0,108.347473144531,0.0867909416556358,3.0,5.11261606216431,8.0,1.0,0.0,10.0,3.75179624557495,0.0,5.76000022888184,10.0,7.0,0.709622085094452,0.696923434734344,0.0,0.0,0.0,0.428571432828903,2.0,0.0,2.0,13.6370086669922,2.0,0.0,11.5489377975464,38.0,10.0,9.99627590179443,5.76,2.0,11.7707452774048,0.0,7.0,0.650697648525238,0.606493055820465,0.0,9.32836818695068,383.222290039062,0.0,2.80534768104553,0.0,0.997890949249268,9.66045951843262,0.0,0.0,2.44948983192444,0.747890949249268,1.0,372.921264648438,0.0,9.0,0.158601507544518,0.0,10.0,387.230529785156,24.0,0.0,304.986999511719,26.2999992370605,0.0,350.500427246094,274.275939941406,0.0,0.0,0.0,0.0,0.273057341575623,18.178897857666,0.0,15.9959182739258,-0.176942571997643,0.0732554718852043,0.0,0.0,-0.0329196527600288,188.068542480469,-0.000557592196855694,365.922241210938,11.8900003433228,0.445628792047501,31.2176036834717,0.0,0.31595566868782,1.37772583961487,1.7617,0.0,0.0,0.5,3.0,0.0,0.0,296.094268798828,0.75,0.0,0.0,6.59251737594604,268.107208251953,0.132682234048843,0.0,25.0191020965576,12.6512336730957,3.42992234230042,0.0,0.0,0.279811501502991,2.5696587562561,0.0,1.0,0.0,108.02571105957,0.282820582389832,0.937087059020996,0.0,-97.815040588379,0.476847529411316,0.171958014369011,0.544130742549896,-18.566370010376,0.217594742774963,1.52695453166962,0.0920976400375366,9.0,0.5,0.0,0.0,0.0481125228106976,0.0,43.655345916748,26.3,0.262033939361572,0.289350479841232,9.0,-39.5290107727051,0.718576014041901,0.0,2.18600010871887,4.0,0.867317736148834,4.32192802429199,-7.50304126739502,5.0,0.0,0.0,96.0,0.0,0.0,1.0,-0.311501413583755,6.0,0.0,40.611,38.0,0.0,0.0,7.98312759399414,1.0,5.0,4.66390228271484
-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%29,9.51916122436523,0.0,,,6.87029600143433,0.0,4.6957893371582,0.0,,10.1799783706665,0.0,3.31979608535767,27.209400177002,,,0.0,303.17699432373,2.4961793422699,10.0,1.60859644412994,11.0,3.3925347328186,0.0,1.0,,0.520062506198883,,,1.31037068367004,0.0134987309575081,0.0,0.0,,5.87101554870605,0.19047619047619,0.0,0.0454271920025349,,0.0,0.0,0.458566069602966,0.00269974628463387,0.0,0.0,4.0,,0.0,1.0,0.0,0.0,1.0,245.110000610352,,16.0,1.0,,10.0,1.0,1.40639996528625,0.0,,0.0,0.0,0.0,0.0,,1.0,1.24000000953674,894.0,,,3.0,,26.0,2.0,0.0,16.3718814849854,,0.0,6.40582704544067,7.0,4.25,,2.60760712623596,0.0,0.0,0.288675129413605,0.454545468091965,5.0,0.86237245798111,0.0,,5.0,0.20412415266037,34.8117256164551,104.0,16.3718820861678,29.0190601348877,6.40582726326743,3.0,48.0468826293945,1.0,4.25,0.0,4.50703191757202,0.0,39.6226654052734,990.612731933594,1.0,0.0,3.0,4.44344043731689,36.2425765991211,10.0,0.5,0.0,5.24973821640015,0.0,1159.65246582031,0.338061690330505,21.0,,0.0,20.0,1606.17761230469,24.0,0.0,1282.30590820312,132.679992675781,0.0,,1200.443359375,0.0,0.0,0.235702261328697,0.0,0.809455096721649,16.0738277435303,0.287457466125488,31.9720726013184,-0.431308269500732,-0.133136212825775,4.0,0.464041620492935,0.298081129789352,,-0.279452115297318,,11.9974594116211,,,1.0,,,3.9848,3.0,0.512992799282074,0.75394743680954,0.0,0.0,3.0,,0.833333313465118,1.0,0.0,10.1042881011963,,,2.0,29.5861721038818,,5.70082187652588,0.0,1.0,0.806065320968628,4.18003606796265,0.0,1.0,0.0,,0.953585743904114,2.70586347579956,0.0,,,0.902746856212616,1.82236266136169,,1.01451373100281,1.97796094417572,0.604545474052429,21.0,3.38654565811157,0.0,0.0,0.34177154302597,1.34123075008392,,132.68,0.475094169378281,,21.0,,,0.0,2.45199990272522,2.0,,5.32192802429199,,4.0,0.113077633082867,1.0,353.0,0.107108667492867,0.111772589385509,0.0,-0.341592609882355,10.0,0.0,64.4168,104.0,0.0,0.0,14.9138488769531,0.0,4.0,9.26987552642822
-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%2C3-4H2,7.7590389251709,0.0,5.0778284072876,8.4715747833252,5.42431783676147,0.0,4.68657207489014,0.0,0.0,13.2399339675903,0.0,3.92355966567993,68.1818008422852,42.9556312561035,1.89935302734375,1.0,292.5299949646,2.06961703300476,0.0,1.42892241477966,7.0,5.94171857833862,0.0,1.0,0.511453926563263,3.56898164749146,80.4631881713867,-0.61838698387146,3.96540641784668,0.892755091190338,0.0,0.0,-0.0751584395766258,6.87156677246094,0.117647058823529,0.0,0.149249538779259,0.230439200997353,2.0,0.0,0.730296730995178,0.0,0.0,0.0,2.0,0.456610709428787,0.0,0.0,0.0,0.0,0.0,385.070007324219,0.488546073436737,5.0,0.0,0.590689599514008,0.0,0.0,3.23449993133545,0.0,0.026368111371994,0.0,2.0,0.0,1.0,100.702865600586,2.0,1.67999994754791,405.0,121.757476806641,0.176400944590569,0.0,5.43519735336304,24.0,2.0,0.0,12.4567470550537,6.87109088897705,0.0,4.34911251068115,5.0,2.48828125,0.860360383987427,2.35380864143372,0.0,0.0,0.353553384542465,0.428571432828903,4.0,0.36982524394989,2.0,20.0712451934814,4.0,0.0,47.1749382019043,86.0,12.4567474048443,27.6350154876709,4.3491124260355,3.0,75.3890151977539,0.0,2.48828125,0.0,3.06982517242432,0.0,42.1041107177734,1417.59130859375,0.0,0.0,0.0,5.29395484924316,39.1493873596191,0.0,0.0,0.0,8.15641498565674,0.0,1673.32006835938,0.0,17.0,0.224203065037727,0.0,16.0,2364.078125,24.0,0.0,2060.90991210938,62.6800003051758,0.0,373.549652099609,1696.76635742188,0.0,3.0,0.0641500279307365,0.0,0.43500217795372,16.1816558837891,0.347716152667999,34.9710578918457,-0.228622242808342,0.0984530672430992,0.0,0.615596115589142,-0.0228299684822559,-10.4004716873169,-0.199142158031464,548.936340332031,11.9985370635986,0.513789713382721,46.0943565368652,0.0,0.199546992778778,1.34790503978729,2.8514,3.0,0.25,0.0,0.0,0.0,0.0,221.806198120117,0.75,0.0,0.0,11.1137495040894,268.180694580078,0.177226677536964,1.0,33.3183441162109,11.9714612960815,6.59340715408325,0.0,0.0,2.3341372013092,7.77732419967651,0.0,2.0,0.0,232.206665039062,3.6075336933136,4.03246784210205,0.0,-280.755645751953,0.377504646778107,4.68471479415894,3.24216198921204,-34.1228981018066,2.48183035850525,10.4619903564453,1.46552443504333,17.0,4.24264049530029,0.0,0.0,0.995282053947449,1.15470051765442,105.424812316895,62.68,0.356682658195496,0.273214757442474,17.0,-127.466674804688,1.49439382553101,0.0,2.26799988746643,0.0,0.822773337364197,5.0,-15.4922342300415,2.0,0.0372678004205227,0.0,183.0,0.184332758188248,0.278502225875854,2.0,-0.27961865067482,6.0,0.0,62.8682,86.0,0.0,0.0,11.9222850799561,2.0,2.0,7.39966535568237
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.70710676908493,0.0,1.57857382297516,2.42795610427856,0.0,0.0,0.0,0.0,13.0652303695679,4.35178089141846,0.0,0.0,12.555100440979,4.21947765350342,0.499340623617172,0.0,40.0209989547729,0.0,0.0,0.0,2.0,3.31247305870056,0.0,0.0,0.277060925960541,0.0,63.0459403991699,-0.121301703155041,0.0,0.0,1.0,0.0,-0.0539859533309937,0.0,0.0,0.0,0.0,0.904455125331879,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.444410175085068,0.0,0.0,0.0,0.0,0.0,58.0099983215332,0.722939074039459,0.0,1.0,0.316514283418655,0.0,0.0,-0.107600003480911,0.0,0.0416025817394257,0.0,0.0,0.0,0.0,64.544075012207,0.0,1.57000005245209,4.0,28.2584266662598,0.144171357154846,2.0,3.71428275108337,0.0,0.0,0.0,3.0,32.3518676757812,0.0,2.0,3.0,0.0,0.850923895835876,0.0,0.0,0.0,0.0,0.5,1.0,0.0,1.0,1.51560270786285,1.0,0.0,3.77446913719177,6.0,3.0,2.33209204673767,2.0,1.0,1.33209192752838,1.0,0.0,0.0,0.0,0.0,0.0,46.7352104187012,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.2418594360352,0.0,2.0,0.205662950873375,0.0,3.0,13.6452150344849,9.0,0.0,0.0,20.2299995422363,0.0,235.751815795898,0.0,0.0,0.0,0.0,0.0,0.0836360454559326,6.559241771698,0.0,15.9979410171509,-0.0332380123436451,-0.00858001224696636,0.0,0.0,0.0,133.227386474609,0.0,130.818435668945,11.9966878890991,0.737510800361633,28.5616397857666,0.0,0.237624272704124,1.76772332191467,-0.00140000000000001,0.0,0.0,0.0,0.0,0.0,0.0,216.012573242188,1.0,1.0,0.0,2.15432047843933,94.5737533569336,0.210998699069023,0.0,8.32275772094727,12.4307584762573,1.02333450317383,0.0,0.0,0.0,0.31622776389122,0.0,0.0,0.0,82.7851867675781,0.0,0.0,0.0,-36.2446784973145,0.585802316665649,0.0,0.0,-16.1308822631836,0.0,0.0115777598693967,0.0,2.0,0.0,0.0,0.0,0.0,0.0,24.7360286712646,20.23,0.0669408664107323,0.478992462158203,2.0,-10.8298282623291,0.350041717290878,0.0,-0.0759999975562096,2.0,0.789001286029816,2.58496260643005,-4.81987142562866,0.0,0.0,1.0,6.0,0.0,0.0,0.0,-0.422125220298767,1.0,0.0,12.7598,6.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986
-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%2C1H3,10.8681240081787,2.0,7.43877744674683,13.3968467712402,10.0932712554932,0.0,7.70803689956665,0.0,0.0222661718726158,10.6020040512085,0.0,5.21671295166016,88.9273986816406,126.296607971191,3.84390258789062,0.0,326.198991775513,3.9629693031311,0.0,2.98981118202209,9.0,4.92150735855103,0.0,1.0,0.289336502552032,1.03051054477692,155.826354980469,-0.736905813217163,6.79064464569092,0.0395284704864025,1.0,0.0,-0.064047634601593,17.0301761627197,0.037037037037037,0.0,0.255121737718582,0.153866082429886,2.0,0.0,2.16097092628479,0.0263523142784834,0.0,0.0,4.0,0.473892062902451,0.0,0.0,0.0,0.0,0.0,1900.06994628906,0.710663497447968,5.0,2.0,1.80997562408447,0.0,0.0,0.235100001096725,0.0,0.0426961779594421,0.0,2.0,0.0,1.0,280.176177978516,3.0,2.67000007629395,1297.0,713.575500488281,0.157810792326927,5.0,16.8327941894531,46.0,2.0,0.0,19.7530860900879,4.66237497329712,0.0,7.93499994277954,2.0,3.70408153533936,0.67370331287384,2.11449432373047,0.0,0.200000002980232,0.117851130664349,0.333333343267441,6.0,0.97556185722351,6.0,52.4474067687988,6.0,0.16666667163372,30.0068016052246,134.0,19.7530864197531,30.1552925109863,7.935,7.0,45.8666915893555,3.0,3.70408163265306,0.200000002980232,6.14030265808105,0.0,55.0207138061523,1778.20104980469,3.0,3.2093026638031,0.0,9.12922191619873,53.9104270935059,0.0,0.0,3.49456715583801,10.1778497695923,1.0,2116.36743164062,0.0,27.0,0.286925911903381,0.63245552778244,25.0,3054.9130859375,48.0,0.0,3172.7265625,96.3000030517578,0.0,472.063690185547,3077.3896484375,0.0,0.0,0.19245009124279,0.0,0.852550268173218,32.8717613220215,0.383276641368866,16.0066509246826,-0.433201193809509,-0.023308115079999,0.0,0.594116032123566,0.0416607372462749,264.547027587891,0.0394603759050369,1599.16149902344,11.9884386062622,0.436899334192276,67.0233840942383,0.0,0.166447475552559,1.4491982460022,0.2374,0.0,1.28049027919769,1.90000247955322,0.0,0.0,0.0,446.218536376953,0.5,2.0,0.0,14.2337827682495,1136.46569824219,0.248174592852592,3.0,52.9282379150391,26.8085060119629,8.3823356628418,0.0,0.0,2.33882617950439,6.64001226425171,0.0,5.0,0.0,181.671524047852,3.05313563346863,5.20849990844727,0.0,-462.695831298828,0.538406848907471,3.0152735710144,3.59655332565308,-40.2148742675781,2.1889111995697,0.0552720092236996,1.39405238628387,27.0,7.17539262771606,0.0,1.0,0.880340337753296,2.47687101364136,114.06974029541,97.5,0.360632508993149,0.11800279468298,27.0,-290.522094726562,2.11416697502136,0.0,0.137999996542931,2.0,0.751825392246246,5.64385604858398,-25.2505207061768,1.0,0.127240225672722,2.0,396.0,0.225366085767746,0.301487296819687,2.0,-0.392007738351822,8.0,0.0,87.1925,134.0,0.0,3.0,18.1898708343506,1.0,1.0,11.9012327194214
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,6.03990364074707,0.0,10.7134466171265,12.7161264419556,4.7876935005188,0.0,3.51453518867493,0.0,3.51963901519775,9.60494995117188,2.0,3.00613451004028,66.5709991455078,40.5194969177246,1.68013167381287,0.0,172.14599609375,1.83991479873657,12.0,1.04034233093262,9.0,5.60770702362061,0.0,0.0,0.327383369207382,0.359116762876511,43.5601463317871,-0.336055725812912,9.90748405456543,0.0,0.0,0.0,-0.040885329246521,14.0599384307861,0.0666666666666667,0.0,0.0277777779847383,0.294637829065323,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.54299122095108,0.0,0.0,0.0,0.0,0.0,547.02001953125,0.672616600990295,14.0,0.0,0.690434217453003,12.0,0.0,0.0221999995410442,0.0,0.0547609366476536,0.0,0.0,0.0,0.0,126.474960327148,0.0,2.55999994277954,315.0,129.825271606445,0.0253652185201645,0.0,10.2969312667847,18.0,0.0,0.0,10.5155553817749,6.49099445343018,0.0,4.67999982833862,0.0,2.75,0.760548710823059,0.910683631896973,0.0,0.0,0.0,0.444444447755814,2.0,0.0833333358168602,0.0,21.9975185394287,2.0,0.0,14.7199764251709,70.0,10.5155555555556,15.3323707580566,4.68,2.0,20.6647415161133,2.0,2.75,0.0,1.75930559635162,0.0,18.6647415161133,862.495239257812,0.0,0.0,0.0,2.1989119052887,12.3323707580566,12.0,0.0,0.0,2.88035488128662,0.0,973.666687011719,0.0,15.0,0.132126063108444,0.0,14.0,1273.98278808594,26.0,0.0,1134.39038085938,52.0400009155273,0.0,390.069000244141,750.532104492188,0.0,0.0,0.0,0.0,0.0307658463716507,11.7984838485718,0.16666667163372,14.0040864944458,-0.0100592700764537,-0.0049479310400784,4.0,0.262891709804535,-0.000353586976416409,149.703201293945,0.00011701703624567,445.115966796875,11.8500003814697,0.533065438270569,41.4750099182129,0.0,0.381881535053253,1.60902011394501,2.518,0.0,0.0,0.0,0.0,0.0,8.0,291.666168212891,0.800000011920929,0.0,0.0,7.77350282669067,299.392395019531,0.100454837083817,0.0,31.3215160369873,23.7459373474121,4.47008466720581,0.111111111938953,0.0,0.607122421264648,3.24401688575745,0.0,0.0,0.0,141.962982177734,0.66037505865097,2.15470051765442,0.0,-145.723571777344,0.532963514328003,0.709639012813568,1.35113930702209,-17.7290706634521,0.940455734729767,0.000492840015795082,0.453038930892944,15.0,1.89484846591949,0.0,0.0,0.220227867364883,0.0,61.5592842102051,52.04,0.102058783173561,0.120897382497787,15.0,-63.1899871826172,0.322547316551208,0.0,0.824000000953674,0.0,0.899545192718506,4.80735492706299,-7.68784236907959,1.0,0.0,2.0,200.0,0.0555555559694767,0.0598527938127518,0.0,-0.303442746400833,8.0,0.0,60.7028,70.0,0.0,2.0,9.96625518798828,0.0,1.0,6.75402021408081
-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%29,28.9362106323242,0.0,22.2780017852783,31.857816696167,21.4594135284424,0.0,17.9481086730957,0.0,0.0518466047942638,12.9253206253052,2.0,15.1876564025879,217.592407226562,685.941467285156,6.79308223724365,0.0,852.645988464355,10.9210119247437,24.0,9.35339832305908,27.0,5.71229553222656,2.0,0.0,0.623442113399506,2.83245873451233,307.000854492188,-3.59164881706238,9.36526298522949,0.129261121153831,0.0,0.0,-0.124972902238369,37.7282447814941,0.142857142857143,0.0,0.539522230625153,0.0622641332447529,26.0,8.0,0.0,0.0402007550001144,0.0,0.0,0.0,0.49057748913765,4.0,0.0,0.0,0.0,0.0,4263.259765625,0.376557916402817,58.0,6.0,2.16934943199158,24.0,0.0,-4.57040023803711,0.0,0.0441787131130695,0.0,0.0,0.0,0.0,402.465423583984,0.0,2.11999988555908,17325.0,2318.6025390625,0.0874740928411484,0.0,47.2182502746582,110.0,10.0,2.0,47.478458404541,1.57106566429138,0.0,17.8752002716064,3.0,10.52734375,0.917803466320038,8.81057643890381,0.0,0.0,1.15470051765442,0.481481492519379,18.0,2.54207372665405,0.0,232.349670410156,22.0,0.524377405643463,97.0624465942383,326.0,47.4784580498866,103.401390075684,17.8752,20.0,131.952713012695,6.0,10.52734375,0.0,14.4179229736328,4.0,144.746276855469,5111.92529296875,8.0,0.0,0.0,21.3481788635254,158.181365966797,24.0,1.29482793807983,0.0,32.1558609008789,0.0,6165.72900390625,0.0,63.0,0.21323125064373,0.0,58.0,9326.4580078125,82.0,0.0,10151.154296875,426.420013427734,0.0,726.827453613281,9572.197265625,0.0,0.0,0.0,0.0,1.35550630092621,54.0569686889648,0.33791571855545,31.9753131866455,-0.485535621643066,-0.0484974086284637,14.0,0.937020421028137,-0.193183839321136,-255.235855102539,-0.0436845421791077,5955.8828125,11.9989995956421,0.572437822818756,174.873718261719,2.0,0.27447098493576,1.59657227993011,5.1616,0.0,10.797119140625,0.0,0.0,0.0,10.0,389.296203613281,0.928571403026581,0.0,0.0,30.2115345001221,2242.73486328125,0.29695537686348,0.0,103.355033874512,45.6732063293457,18.6347312927246,0.0476190485060215,0.0,4.7367959022522,15.2974863052368,0.868474066257477,6.0,2.0,644.532043457031,5.80765914916992,10.2356443405151,0.0,-3713.14819335938,0.533556938171387,7.16057634353638,7.05727195739746,-129.20051574707,5.0102219581604,20.8885555267334,3.15249872207642,63.0,0.0,0.0,0.0,2.10343360900879,0.0,666.335510253906,437.74,0.315780818462372,0.0515727698802948,63.0,-3838.75756835938,2.78673362731934,0.0,-2.71399998664856,0.0,0.703044652938843,6.85798120498657,-133.571151733398,9.0,0.0,10.0,2634.0,0.125863581895828,0.275738030672073,2.0,-0.359703570604324,26.0,0.0,199.1444,326.0,0.0,6.0,42.8607139587402,0.0,9.0,26.7500953674316
-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%2C21-22H2,9.63720607757568,0.0,7.92058801651001,16.2142658233643,7.81453371047974,0.0,6.16699028015137,0.0,4.93016767501831,12.5848503112793,2.0,5.49236536026001,101.539497375488,159.786590576172,7.05643320083618,0.0,270.22999382019,3.44690561294556,12.0,2.60947561264038,10.0,5.68897008895874,0.0,0.0,0.364592224359512,0.58828341960907,95.9854736328125,-0.554938614368439,17.5260677337646,0.0,0.0,0.0,-0.0565594993531704,27.5189113616943,0.0833333333333333,1.0,0.0625,0.198703557252884,15.0,0.0,0.0,0.0,0.0,0.0,0.0,0.354671537876129,0.0,0.0,0.0,0.0,0.0,1219.03002929688,0.635407745838165,22.0,0.0,0.967141628265381,12.0,0.0,0.715399980545044,0.0,0.0560946017503738,0.0,0.0,0.0,0.0,238.798004150391,0.0,3.22000002861023,1026.0,363.4697265625,0.0763059481978416,0.0,21.0813884735107,33.0,0.0,0.0,16.84375,4.30144262313843,0.0,7.71349859237671,0.0,4.30839014053345,0.840456485748291,1.47713649272919,0.0,0.0,0.0,0.5,3.0,0.16666667163372,0.0,74.4213409423828,3.0,0.0,23.079963684082,114.0,16.84375,24.498556137085,7.71349862258953,3.0,33.9971122741699,3.0,4.30839002267574,0.0,2.98060655593872,0.0,33.9971122741699,1723.1337890625,1.0,0.0,0.0,4.43136072158813,30.498556137085,12.0,0.0,0.0,6.58400583267212,0.0,2014.00524902344,0.0,24.0,0.435199052095413,0.0,22.0,2779.34350585938,39.0,0.0,2867.443359375,75.8899993896484,0.0,517.054931640625,2584.720703125,0.0,0.0,0.0,0.0,0.0644989758729935,17.264518737793,0.25,14.0051031112671,-0.0209264773875475,-0.0105001097545028,4.0,0.394337564706802,-0.000790099904406816,166.020874023438,6.42779696136131e-06,933.0966796875,11.8500003814697,0.400884121656418,69.0615081787109,0.0,0.116371244192123,1.22373473644257,3.7987,0.0,0.0,0.0,0.0,0.0,8.0,389.530609130859,1.0,0.0,0.0,12.0829038619995,592.896850585938,0.156572833657265,0.0,48.0754814147949,34.388256072998,7.04145193099976,0.300000011920929,0.0,1.07362878322601,5.19636726379395,0.0,3.0,0.0,223.509750366211,1.43117260932922,3.57229280471802,0.0,-340.199798583984,0.468179106712341,1.76343166828156,2.43646693229675,-34.6732559204102,1.76880323886871,0.511797189712524,0.912832200527191,24.0,6.25644588470459,0.0,0.0,0.575890302658081,0.0,137.0205078125,75.89,0.102252848446369,0.122992366552353,24.0,-208.556198120117,1.23724496364594,0.0,1.83599996566772,0.0,0.843427181243896,5.45943164825439,-21.2561054229736,2.0,0.0,3.0,360.0,0.0833333358168602,0.087630569934845,4.0,-0.303442746400833,9.0,0.0,93.7375,114.0,0.0,4.0,15.5267333984375,0.0,2.0,10.6310300827026
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,2.55873084068298,0.0,3.06847643852234,4.93355846405029,2.05209517478943,0.0,1.41861128807068,0.0,21.6774501800537,7.25375986099243,0.0,0.492799282073975,23.8024997711182,13.0553913116455,1.46169865131378,0.0,90.0609979629517,0.20412415266037,0.0,0.0,4.0,3.92024755477905,0.0,0.0,0.2638278901577,0.111803397536278,77.7733917236328,-0.140312388539314,4.24264049530029,0.0,0.0,0.0,-0.0392029099166393,2.82842707633972,0.0,0.0,0.0,0.501497268676758,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.397158414125443,0.0,0.0,0.0,0.0,0.0,214.020004272461,0.736172080039978,3.0,1.0,0.391520619392395,0.0,0.0,-0.728299975395203,0.0,0.0513172373175621,0.0,0.0,0.0,0.0,88.7461700439453,0.0,1.78999996185303,43.0,47.1981391906738,0.0817631185054779,0.0,6.18633604049683,4.0,0.0,0.0,5.14285707473755,15.6388702392578,0.0,2.34375,2.0,1.1851851940155,0.90359079837799,0.20412415266037,0.0,0.0,0.0,0.5,2.0,0.0,4.0,6.312584400177,2.0,0.0,8.13445663452148,30.0,5.14285714285714,7.719651222229,2.34375,0.0,8.66446208953857,1.0,1.18518518518519,0.0,0.492799282073975,0.0,4.99655437469482,275.244934082031,1.0,0.0,0.0,0.594861328601837,2.66418385505676,0.0,0.0,0.0,0.20412415266037,0.0,290.658325195312,0.0,7.0,0.296276777982712,0.0,7.0,332.517974853516,16.0,0.0,123.924812316895,32.5900001525879,0.0,269.430938720703,50.3468284606934,0.0,0.0,0.144337564706802,0.0,0.0232773516327143,9.83886337280273,0.102062076330185,15.9949159622192,0.00596684031188488,-0.00998873449862003,0.0,0.102062076330185,-0.00680893799290061,163.999954223633,-0.000807843811344355,184.654724121094,11.8999996185303,0.555311441421509,31.4289855957031,1.0,0.216470077633858,1.33753287792206,1.3906,0.0,0.0,0.0,2.0,0.0,0.0,255.602142333984,1.0,0.0,0.0,4.22285413742065,135.937652587891,0.22399890422821,0.0,16.7031364440918,17.8175659179688,2.63071346282959,0.0,0.0,0.208113878965378,1.87333452701569,0.0,1.0,0.0,91.6021881103516,0.238415777683258,1.32213497161865,0.0,-48.7170677185059,0.385062992572784,0.0500000007450581,0.883113861083984,-13.6114196777344,0.182514071464539,0.530420899391174,0.0500000007450581,7.0,0.0,0.0,0.0,0.0,0.0,31.8046779632568,32.59,0.0718577355146408,0.46529084444046,7.0,-16.9147758483887,0.403383105993271,0.0,0.593999981880188,0.0,0.77600109577179,3.80735492706299,-4.72594404220581,0.0,0.125,1.0,44.0,0.0559016987681389,0.025000000372529,0.0,-0.26673823595047,3.0,0.0,27.6895,30.0,0.0,0.0,5.11288404464722,0.0,0.0,3.4318516254425
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,6.48749780654907,1.0,11.3319778442383,13.6130218505859,4.93752384185791,0.0,3.60103964805603,0.0,3.06204009056091,8.46330738067627,2.0,3.21497464179993,69.2856979370117,54.1117820739746,1.4764096736908,0.0,188.144995689392,1.65425360202789,12.0,1.06531405448914,10.0,5.53635358810425,0.0,0.0,0.331167280673981,0.328532844781876,58.2038764953613,-0.397570431232452,8.69190216064453,0.0,0.0,0.0,-0.0467860288918018,12.3619976043701,0.125,0.0,0.0,0.258128225803375,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.506589293479919,0.0,0.0,0.0,0.0,0.0,574.030029296875,0.668832719326019,15.0,0.0,0.802942037582397,12.0,0.0,-0.634299993515015,0.0,0.0552628003060818,0.0,0.0,0.0,0.0,135.442825317383,0.0,2.45000004768372,404.0,162.600814819336,0.0591076985001564,0.0,11.1910648345947,18.0,0.0,0.0,11.484375,3.51387310028076,0.0,5.36507940292358,0.0,3.5,0.856149554252625,0.98559856414795,0.0,0.0,0.0,0.5,3.0,0.0,0.0,27.0367107391357,3.0,0.0,16.4944458007812,74.0,11.484375,16.9965553283691,5.36507936507936,2.0,22.9931087493896,2.0,3.5,0.0,1.62954914569855,0.0,19.9931087493896,824.628967285156,0.0,0.0,0.0,1.96420383453369,12.9965543746948,12.0,0.0,0.0,2.76322031021118,0.0,916.785034179688,0.0,16.0,0.108455687761307,0.0,15.0,1170.47814941406,27.0,,1003.67889404297,61.2700004577637,0.0,391.803100585938,689.641540527344,0.0,0.0,0.0,0.0,0.147786676883698,13.7144842147827,0.16666667163372,15.9949188232422,-0.058946006000042,-0.0125560788437724,4.0,0.284517794847488,-0.00412372127175331,151.951812744141,-0.0540310516953468,540.239013671875,11.8500003814697,0.515524923801422,45.9226875305176,0.0,0.374327450990677,1.58615863323212,2.6433,0.0,0.0,0.0,0.0,0.0,8.0,300.979400634766,1.0,0.0,0.0,8.1817512512207,361.329528808594,0.129339948296547,0.0,32.1235160827637,24.8686466217041,4.62833309173584,0.100000001490116,0.0,0.447398453950882,3.24013328552246,0.0,0.0,0.0,149.027587890625,0.456324309110641,1.99590170383453,0.0,-178.909469604492,0.564044415950775,0.496450453996658,1.20782077312469,-21.0540409088135,0.82675552368164,0.402336478233337,0.312006711959839,16.0,1.53261888027191,0.0,0.0,0.158763229846954,0.0,67.0634536743164,61.27,0.114693038165569,0.103372484445572,16.0,-80.5105133056641,0.804634392261505,0.0,0.757000029087067,0.0,0.870660066604614,4.90689039230347,-9.47446537017822,2.0,0.0,2.0,240.0,0.0555555559694767,0.054755475372076,0.0,-0.310138016939163,9.0,,61.7828,74.0,0.0,0.0,10.6733617782593,0.0,2.0,7.23718357086182
-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%2C1H3,6.98504400253296,1.0,9.22805118560791,12.5016279220581,6.30737686157227,0.0,5.46507549285889,0.0,2.04772019386292,9.85238933563232,1.0,4.4603009223938,69.9392013549805,44.8760299682617,3.20756363868713,0.0,202.147994995117,3.25279593467712,13.0,2.38261365890503,8.0,4.99670886993408,0.0,0.0,0.333909809589386,0.404447585344315,55.6958465576172,-0.396897256374359,5.49776697158813,0.0,1.0,0.0,-0.0470640100538731,13.9315013885498,0.0555555555555556,0.0,0.0744958817958832,0.291956543922424,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0846427902579308,0.0,0.0,0.0,4.0,1.0,601.030029296875,0.666090190410614,15.0,0.0,0.791738867759705,15.0,0.0,-0.327399998903275,0.0,0.0455171428620815,0.0,0.0,0.0,0.0,133.760925292969,0.0,2.55999994277954,401.0,158.993057250977,0.00528029957786202,0.0,9.1405258178711,26.0,0.0,0.0,11.1111106872559,3.44224071502686,0.0,4.34911251068115,2.0,1.86121261119843,0.934919834136963,1.00786781311035,0.0,0.200000002980232,0.0,0.5,2.0,0.309489458799362,0.0,30.420467376709,3.0,0.0,17.9089260101318,88.0,11.1111111111111,19.4945526123047,4.3491124260355,1.0,28.3249225616455,1.0,1.86121256391527,0.0,2.76078176498413,0.0,28.8783874511719,1019.83160400391,0.0,1.08738040924072,0.0,4.59651517868042,22.214204788208,15.0,0.0,1.53261888027191,6.3794322013855,0.0,1224.87390136719,0.0,18.0,0.256571680307388,0.0,16.0,1790.53271484375,27.0,0.0,1682.60229492188,48.3899993896484,0.0,392.428039550781,1219.46826171875,0.0,0.0,0.078567422926426,0.0,0.288147062063217,15.1972770690918,0.361111104488373,15.995922088623,-0.134993702173233,-0.0304486118257046,2.0,0.651655793190002,0.0094079002737999,148.857955932617,-0.0273710153996944,532.65625,11.8500003814697,0.575518250465393,41.4878273010254,0.0,0.303611010313034,1.24536156654358,3.1768,0.0,0.0,0.0,0.0,0.0,6.0,298.490936279297,1.0,0.0,0.0,8.85794830322266,354.797119140625,0.124286718666553,1.0,32.9187240600586,20.3973197937012,5.04134654998779,0.0,0.0,0.905117690563202,3.6885392665863,0.0,0.0,0.0,149.632965087891,1.25446748733521,2.72906351089478,0.0,-177.859146118164,0.585200548171997,1.41781961917877,1.9439845085144,-21.0905075073242,1.31831133365631,0.107190757989883,0.753535509109497,18.0,7.24288654327393,0.0,0.0,0.449220389127731,0.0,67.0541076660156,48.39,0.135807350277901,0.104474797844887,18.0,-79.7029342651367,0.0660123378038406,0.0,1.4539999961853,0.0,0.875713288784027,5.0,-9.45116138458252,1.0,0.0255155190825462,1.0,213.0,0.107536673545837,0.147457033395767,0.0,-0.347107261419296,7.0,0.0,64.6844,88.0,0.0,2.0,11.1209554672241,0.0,1.0,7.79202508926392
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,5.86828327178955,0.0,7.39955043792725,10.3624401092529,4.98206186294556,0.0,4.17620515823364,0.0,0.895648956298828,9.43640327453613,0.0,3.17931270599365,69.2240982055664,49.6102905273438,1.84505558013916,0.0,188.144995689392,1.574538230896,12.0,1.08278274536133,8.0,3.80658984184265,0.0,0.0,0.372076988220215,0.199071198701859,0.0,-0.283426940441132,13.9952611923218,0.0,0.0,0.0,-0.0275515876710415,8.07939052581787,0.1875,0.0,0.0333333350718021,0.169691041111946,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.327751100063324,0.0,0.0,0.0,0.0,0.0,466.029998779297,0.627923011779785,15.0,0.0,0.478315800428391,12.0,0.0,1.79939997196198,0.0,0.0367798395454884,0.0,0.0,0.0,1.0,137.10481262207,0.0,2.45000004768372,364.0,104.438598632812,0.107873678207397,0.0,8.0307502746582,20.0,1.0,0.0,11.484375,7.60169219970703,0.0,5.91499996185303,3.0,2.98224854469299,0.843312919139862,0.469416111707687,0.0,0.0,0.0,0.5,3.0,0.136082768440247,0.0,23.9865207672119,2.0,0.0,16.4944458007812,72.0,11.484375,17.2458248138428,5.915,1.0,21.5505771636963,0.0,2.98224852071006,0.0,1.42053985595703,0.0,21.9936656951904,844.418395996094,0.0,0.0,0.0,2.54259777069092,20.3254795074463,12.0,0.0,0.0,3.22885179519653,0.0,954.659423828125,1.0,16.0,0.178052231669426,0.0,15.0,1222.12902832031,25.0,0.0,1162.16528320312,32.6699981689453,0.0,467.275665283203,921.910705566406,0.0,0.0,0.0,0.0,0.0370816253125668,12.55006980896,0.20412415266037,15.9949188232422,-0.0179251134395599,0.0172471832484007,2.0,0.117851130664349,-0.0115553196519613,119.55061340332,-0.00586541788652539,355.94384765625,11.8500003814697,0.375112742185593,30.060510635376,1.0,0.285555571317673,1.25398218631744,3.5061,0.0,0.0,0.0,0.0,0.0,10.0,293.413146972656,1.0,0.0,0.0,8.07617855072021,223.505325317383,0.0,0.0,30.7899303436279,17.1863231658936,4.6511549949646,0.0,0.0,0.449217319488525,3.06455135345459,0.0,0.0,0.0,173.862518310547,0.605874180793762,2.08317589759827,0.0,-132.438522338867,0.55111837387085,0.635085582733154,1.38174486160278,-12.8741865158081,0.873893022537231,3.23784041404724,0.332010537385941,16.0,0.5,0.0,0.0,0.187248215079308,0.0,81.2417221069336,32.67,0.0995872169733047,0.0836502313613892,16.0,-61.8852958679199,1.11783456802368,0.0,1.51699995994568,0.0,1.0,4.90689039230347,-6.015793800354,3.0,0.0,0.0,194.0,0.0641500279307365,0.0286887660622597,0.0,-0.201267302036285,7.0,0.0,60.818,72.0,0.0,0.0,10.5102252960205,0.0,3.0,7.41501474380493
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,5.14408445358276,0.0,4.82208347320557,8.11459350585938,4.40559387207031,0.0,3.62037038803101,0.0,4.05284881591797,9.69633007049561,2.0,2.80134654045105,56.2523994445801,24.2371730804443,3.27963590621948,0.0,148.123996734619,1.53337299823761,10.0,1.00923633575439,5.0,6.12990617752075,0.0,0.0,0.326712608337402,0.311004221439362,41.7929992675781,-0.299256801605225,6.12046384811401,0.0,0.0,0.0,-0.0460745841264725,11.106315612793,0.0,0.0,0.0689458549022675,0.329637408256531,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.191642731428146,0.0,0.0,0.0,2.0,0.0,397.019989013672,0.673287391662598,12.0,0.0,0.616706669330597,11.0,0.0,-0.445600003004074,0.0,0.0535787306725979,0.0,0.0,0.0,0.0,87.1168746948242,0.0,2.33999991416931,176.0,79.7958755493164,0.00158653117250651,0.0,6.93256902694702,18.0,0.0,0.0,8.59171581268311,6.80574464797974,0.0,3.3950617313385,0.0,1.5625,0.71962559223175,0.743570029735565,0.0,0.0,0.0,0.400000005960464,2.0,0.248005643486977,0.0,15.9189805984497,2.0,0.0,12.7199764251709,62.0,8.59171597633136,13.3323707580566,3.39506172839506,2.0,18.6647415161133,2.0,1.5625,0.0,1.94548285007477,0.0,18.9971122741699,763.947143554688,0.0,0.0,0.0,3.09814167022705,12.9971113204956,11.0,0.0,0.0,4.32624292373657,0.0,884.426574707031,0.0,13.0,0.404165148735046,0.0,12.0,1210.79284667969,22.0,0.0,1122.134765625,52.0400009155273,0.0,317.915649414062,653.528442382812,0.0,0.0,0.0,0.0,0.030766174197197,9.61207008361816,0.136082768440247,14.0040845870972,-0.00985705945640802,-0.00288031622767448,2.0,0.310875236988068,0.00240391958504915,124.665954589844,-0.012502770870924,329.480010986328,11.8500003814697,0.543777883052826,35.8461608886719,0.0,0.195686236023903,1.28850972652435,2.0042,0.0,0.0,0.0,0.0,0.0,6.0,242.187301635742,0.666666686534882,0.0,0.0,6.61880207061768,221.834732055664,0.116185694932938,0.0,26.4679298400879,19.2727336883545,3.81538414955139,0.200000002980232,0.0,0.681285560131073,2.78960061073303,0.0,0.0,0.0,117.521354675293,0.897791862487793,1.98952960968018,0.0,-107.645263671875,0.553089141845703,1.00145995616913,1.35858237743378,-16.5734272003174,0.871011316776276,0.198559358716011,0.386894524097443,13.0,3.96540641784668,0.0,0.0,0.200391709804535,0.0,42.2734489440918,52.04,0.126750335097313,0.135505944490433,13.0,-38.7209358215332,0.0128740556538105,0.0,0.129999995231628,0.0,0.883814334869385,4.58496236801147,-5.96160554885864,0.0,0.0,2.0,108.0,0.0481125228106976,0.0796118155121803,0.0,-0.302935808897018,4.0,0.0,52.7728,62.0,0.0,2.0,8.55204200744629,0.0,0.0,5.7876935005188
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.92166829109192,0.0,2.93358016014099,4.81955718994141,1.39384686946869,0.0,0.288675129413605,0.0,13.5438785552979,6.81850528717041,0.0,0.0,24.7532005310059,13.2963457107544,1.31818008422852,0.0,78.0499982833862,0.0,0.0,0.0,4.0,3.80328798294067,0.0,0.0,0.284452795982361,0.15811388194561,58.5010185241699,-0.145669505000114,0.0,0.0,2.0,0.0,-0.0404007509350777,1.0,0.2,0.0,0.0,0.520833790302277,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.430042058229446,0.0,0.0,0.0,0.0,0.0,166.020004272461,0.715547204017639,3.0,1.0,0.366434782743454,0.0,0.0,-0.125900000333786,0.0,0.0388669446110725,0.0,0.0,0.0,0.0,74.1012802124023,0.0,1.67999994754791,31.0,37.947582244873,0.117811068892479,2.0,4.02501821517944,4.0,0.0,0.0,6.0,15.8710479736328,0.0,3.20000004768372,6.0,3.0,0.743645429611206,0.288675129413605,0.0,0.0,0.0,0.5,2.0,0.0,1.0,6.28112411499023,2.0,0.0,7.13445711135864,20.0,6.0,5.719651222229,3.2,0.0,5.66446256637573,1.0,3.0,0.333333343267441,0.577350258827209,0.0,4.8303689956665,184.655426025391,1.0,1.41421353816986,0.0,0.288675129413605,1.33209192752838,0.0,0.0,1.41421353816986,0.0,0.0,168.299468994141,0.0,5.0,0.273506462574005,0.0,6.0,157.388046264648,15.0,0.0,99.636474609375,32.5900001525879,0.0,263.304656982422,19.2929401397705,0.0,0.0,0.0,0.0,0.0238622296601534,9.83886337280273,0.0,16.0009727478027,0.00603731954470277,-0.0113967172801495,0.0,0.0,-0.00616778479889035,138.728622436523,-0.000403932470362633,164.798065185547,11.9989995956421,0.546538829803467,25.5087947845459,1.0,0.206511855125427,1.51107048988342,1.2465,0.0,0.0,0.0,1.0,0.0,0.0,230.267150878906,1.0,0.0,0.0,4.10153388977051,117.920791625977,0.181789889931679,0.0,14.9431371688843,12.5076036453247,1.98426699638367,0.0,0.0,0.228824555873871,1.18882751464844,0.0,1.0,0.0,91.5385360717773,0.0707106813788414,0.682377934455872,0.0,-46.8772735595703,0.534489631652832,0.0,0.0707106813788414,-13.0011920928955,0.0,0.0158508103340864,0.0,5.0,0.0,0.0,0.0,0.0,0.0,29.4576206207275,32.59,0.0421749949455261,0.483215779066086,5.0,-15.0853729248047,0.567797183990479,0.0,0.680999994277954,4.0,0.818210124969482,3.58496260643005,-4.18385744094849,1.0,0.0,1.0,29.0,0.0,0.0,0.0,-0.331851780414581,3.0,0.0,25.1865,20.0,0.0,0.0,4.99156379699707,0.0,1.0,2.80806040763855
-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%2C1-4H3,8.69686985015869,0.0,18.5458488464355,21.7766780853271,7.00575113296509,0.0,5.05976009368896,0.0,0.464356660842896,9.6077947616577,0.0,3.68780708312988,92.0556030273438,126.835800170898,2.16321969032288,0.0,248.199994087219,2.66021800041199,12.0,2.01539397239685,12.0,5.53189325332642,0.0,0.0,0.313491523265839,0.813982486724854,53.2194213867188,-0.393021494150162,8.69190216064453,0.0,4.0,0.0,-0.032338734716177,15.6241292953491,0.19047619047619,0.0,0.183091893792152,0.229445099830627,11.0,0.0,0.0,0.0,0.0,0.100000001490116,0.0,0.543254375457764,0.0,0.0,0.0,0.0,0.0,1301.03002929688,0.686508476734161,16.0,0.0,0.860669434070587,12.0,0.0,1.69379997253418,0.0,0.0326766520738602,0.0,0.0,0.0,2.0,261.242980957031,0.0,3.0,899.0,327.517974853516,0.0490253753960133,0.0,12.4347286224365,30.0,1.0,0.0,16.3718814849854,9.29835987091064,0.0,7.31985712051392,3.0,4.25,0.84688013792038,1.52578341960907,0.0,0.0,0.0,0.5,3.0,0.52578341960907,0.0,62.2279510498047,3.0,0.0,21.4944458007812,100.0,16.3718820861678,22.3292026519775,7.31985731272295,3.0,30.3289241790771,0.0,4.25,0.908560276031494,3.62239933013916,0.0,31.9931087493896,1285.783203125,0.0,5.90230369567871,0.0,4.27267599105835,25.660737991333,12.0,0.0,3.77033662796021,4.8503532409668,0.0,1458.62084960938,0.0,21.0,0.0993365347385406,0.0,20.0,1950.19226074219,40.0,0.0,1920.34289550781,23.5499992370605,0.0,563.65869140625,1499.51171875,0.0,0.0,0.0,0.0,0.287030309438705,26.7821407318115,0.16666667163372,15.9949197769165,-0.150323867797852,0.00506332656368613,4.0,0.19245009124279,0.0119398981332779,230.105987548828,-0.0134408306330442,773.37451171875,11.9933195114136,0.418625235557556,40.1065711975098,0.0,0.388728559017181,1.56860399246216,3.0496,0.0,0.0,0.0,0.0,0.0,8.0,423.492065429688,1.0,0.0,0.0,12.4214773178101,530.928161621094,0.0862721800804138,0.0,46.2578582763672,20.1575126647949,6.58292675018311,0.0,0.0,1.44834876060486,5.21172666549683,0.0,1.0,0.0,193.38606262207,1.33704519271851,3.29178237915039,0.0,-242.446350097656,0.606724381446838,1.24900186061859,1.98856115341187,-19.9490566253662,1.23212742805481,2.86895847320557,0.733323395252228,21.0,3.34162521362305,0.0,0.0,0.439376950263977,0.0,119.295631408691,23.55,0.192921474575996,0.153807818889618,21.0,-149.559844970703,1.0676097869873,0.0,2.06800007820129,0.0,0.913727819919586,5.32192802429199,-12.3061370849609,4.0,0.0,0.0,377.0,0.0555555559694767,0.0526229776442051,0.0,-0.319636195898056,11.0,0.0,84.9705,100.0,0.0,2.0,14.6983060836792,0.0,4.0,9.48607063293457
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.70710676908493,0.0,1.2199832201004,1.95184636116028,0.0,0.0,0.0,0.0,11.0958242416382,4.01851272583008,0.0,0.0,11.7182998657227,3.09731125831604,0.507774353027344,0.0,40.0209989547729,0.0,0.0,0.0,2.0,2.80404543876648,0.0,0.0,0.373507589101791,0.0,58.0968856811523,-0.11652796715498,0.0,0.0,1.0,0.0,-0.0622591376304626,0.0,0.0,0.0,0.0,0.971684873104095,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.285714238882065,0.0,0.0,0.0,0.0,0.0,30.0100002288818,0.626492381095886,1.0,0.0,0.195454880595207,0.0,0.0,-0.182500004768372,0.0,0.0354246012866497,0.0,0.0,0.0,0.0,52.6911010742188,1.0,1.57000005245209,4.0,16.4387187957764,0.11480862647295,1.0,2.97938346862793,0.0,1.0,0.0,3.0,56.4518661499023,0.0,2.0,3.0,0.0,0.439991652965546,0.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,1.00664734840393,1.0,0.0,3.77446913719177,6.0,3.0,2.33209204673767,2.0,1.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,0.0,39.1578178405762,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.5063018798828,0.0,2.0,0.260150790214539,0.0,3.0,11.4356460571289,7.0,0.0,0.0,17.0699996948242,0.0,231.91162109375,0.0,0.0,0.0,0.0,0.0,0.133489936590195,5.33082818984985,0.0,16.0059242248535,-0.0432371459901333,-0.0235078223049641,0.0,0.0,0.0,73.3677368164062,0.0,90.4776763916016,11.9889106750488,0.546671807765961,28.3291149139404,0.0,0.218780443072319,1.6243782043457,0.2052,0.0,0.0,0.0,0.0,0.0,0.0,181.688125610352,1.0,0.0,0.0,1.98559856414795,56.6835784912109,0.200328215956688,0.0,6.98917198181152,10.2734346389771,0.813052535057068,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.0,108.320381164551,0.0,0.0,0.0,-33.7941017150879,0.791992127895355,0.0,0.0,-18.0556793212891,0.0,0.033306248486042,0.0,2.0,0.0,0.0,0.0,0.0,0.0,31.4138317108154,17.07,0.203633710741997,0.373753756284714,2.0,-9.80057621002197,0.224088802933693,0.0,0.333999991416931,2.0,0.799671769142151,2.58496260643005,-5.23630046844482,0.0,0.0,0.0,6.0,0.0,0.0,1.0,-0.390170723199844,1.0,0.0,11.738,6.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,3.0,0.0,1.31601071357727,2.60344624519348,0.0,0.0,0.0,0.0,31.4740562438965,7.69613599777222,0.0,0.0,21.3824996948242,5.24709320068359,0.710480451583862,0.0,113.925996780396,0.0,0.0,0.0,2.0,4.52524709701538,0.0,1.0,0.577633440494537,1.31440567970276,41.7638092041016,-0.23373506963253,0.0,0.242977157235146,1.0,0.0,-0.0742559060454369,0.0,0.0,0.0,0.0,0.477623552083969,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.396730363368988,0.0,0.0,0.0,0.0,0.0,29.0300006866455,0.422366559505463,0.0,0.0,0.170907467603683,0.0,0.0,1.83259999752045,0.0,0.0464550741016865,0.0,0.0,0.0,0.0,47.1116485595703,0.0,1.35000002384186,16.0,19.0633773803711,0.22161203622818,2.0,5.18169593811035,0.0,0.0,0.0,5.0,24.0553379058838,0.0,1.0,5.0,,0.706081092357635,2.0,0.0,0.0,0.5,0.5,0.0,0.0,0.0,2.10419416427612,0.0,0.0,21.9275512695312,20.0,5.0,8.48526000976562,1.0,0.0,25.5360412597656,0.0,0.0,0.0,0.0,0.0,0.0,174.607330322266,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,164.597854614258,0.0,4.0,0.272899985313416,1.0,5.0,171.307083129883,8.0,0.0,0.0,0.0,0.0,292.215362548828,0.0,0.0,2.0,0.0,0.0,0.165931820869446,5.32262086868286,0.0,34.9701538085938,-0.0996491611003876,0.0166832506656647,0.0,0.0,0.0,-51.8559150695801,0.0,135.142181396484,11.998706817627,0.41687223315239,40.3149528503418,0.0,0.129115968942642,1.67167222499847,2.1072,3.0,0.0,0.0,0.0,0.0,0.0,141.061630249023,1.0,0.0,0.0,4.14575147628784,57.0795364379883,0.125049144029617,0.0,10.4373788833618,15.5150270462036,1.82287561893463,0.0,0.0,0.0,2.3943042755127,0.0,0.0,0.0,192.917541503906,0.0,0.0,0.0,-78.0626449584961,0.858069598674774,0.0,0.0,-24.7999248504639,0.0,3.35842275619507,0.0,4.0,0.0,0.0,0.0,0.0,0.0,64.4304428100586,0.0,0.332567781209946,0.753620386123657,4.0,-26.0712985992432,0.576955020427704,0.0,2.33200001716614,2.0,0.874950885772705,3.32192802429199,-8.28265857696533,0.0,0.0,0.0,12.0,0.0,0.0,0.0,-0.193294256925583,1.0,0.0,21.219,20.0,0.0,0.0,4.5,0.0,0.0,2.0
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,3.91228413581848,0.0,6.08661556243896,9.23110103607178,2.759202003479,0.0,1.72839784622192,0.0,6.26743412017822,7.86904382705688,0.0,1.12993609905243,42.9034004211426,44.2829475402832,2.04816937446594,0.0,156.099996566772,0.696923434734344,0.0,0.297430664300919,9.0,3.39210867881775,0.0,0.0,0.22734896838665,0.100000001490116,54.6510314941406,-0.207341611385345,7.87963724136353,0.0,1.0,0.0,-0.0414358265697956,0.0,0.727272727272727,0.0,0.0,0.43388843536377,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.42313089966774,0.0,0.0,0.0,0.0,0.0,709.039978027344,0.772651016712189,3.0,1.0,0.704655528068542,0.0,0.0,-1.63999998569489,0.0,0.0359838716685772,0.0,0.0,0.0,1.0,155.974945068359,0.0,1.89999997615814,246.0,142.24870300293,0.118763282895088,4.0,7.26405906677246,11.0,1.0,0.0,12.0,11.8870973587036,0.0,9.09090900421143,12.0,7.43801641464233,0.718582808971405,0.20412415266037,0.0,0.0,0.0,0.444444447755814,4.0,0.0,7.0,21.3847141265869,4.0,0.0,14.2689142227173,44.0,12.0,12.5779161453247,9.09090909090909,2.0,12.5502986907959,1.0,7.43801652892562,0.0,0.492799282073975,0.0,12.6610174179077,479.172729492188,1.0,1.8757506608963,0.0,0.594861328601837,11.6610174179077,0.0,0.0,0.0,0.522692561149597,0.0,474.752380371094,1.0,11.0,0.221877053380013,0.0,12.0,480.580535888672,30.0,,450.038970947266,52.9000015258789,0.0,394.648254394531,384.436340332031,0.0,0.0,0.0,0.0,0.142045959830284,21.295726776123,0.0,16.0168724060059,-0.0646494701504707,0.0279550813138485,0.0,0.0,-0.0127619644626975,245.003814697266,-0.047811146825552,409.759674072266,11.9989995956421,0.566969990730286,34.7846145629883,1.0,0.244519755244255,1.512127161026,1.5424,0.0,0.142857149243355,0.0,2.0,0.0,0.0,347.151550292969,0.800000011920929,1.0,0.0,7.69963645935059,316.601226806641,0.121636144816875,0.0,29.8862743377686,16.1675281524658,4.53836441040039,0.0,0.0,0.182246178388596,2.81957983970642,0.0,0.0,0.0,102.147727966309,0.207735031843185,1.70959281921387,0.0,-93.1584396362305,0.522026300430298,0.196890845894814,0.940201878547668,-18.6170864105225,0.577419936656952,2.68959999084473,0.29785630106926,11.0,0.0,0.0,0.0,0.129558876156807,0.0,45.8949012756348,52.9,0.173760071396828,0.229960754513741,11.0,-41.8560180664062,1.09631586074829,0.0,1.08200001716614,4.0,0.878363847732544,4.58496236801147,-8.36464405059814,8.0,0.0,1.0,146.0,0.0,0.0,0.0,-0.395733773708344,8.0,,48.5958,44.0,0.0,0.0,9.23420429229736,0.0,8.0,5.84606504440308
-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%29,6.52986717224121,0.0,11.4048042297363,14.2798109054565,4.50526475906372,0.0,3.4747622013092,0.0,0.0892242938280106,9.11466121673584,0.0,2.44781398773193,68.1613006591797,72.2875137329102,1.62033987045288,0.0,202.151995658875,1.56547617912292,6.0,0.94933795928955,11.0,4.97613048553467,0.0,0.0,0.238825067877769,0.540890634059906,70.8211364746094,-0.330834537744522,4.88359355926514,0.0,3.0,0.0,-0.0413993895053864,8.42557334899902,0.375,0.0,0.0170103460550308,0.198432177305222,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.346943765878677,0.0,0.0,0.0,0.0,0.0,985.039978027344,0.761174917221069,9.0,0.0,1.05442428588867,6.0,0.0,-0.297300010919571,0.0,0.0426576733589172,0.0,1.0,0.0,0.0,195.124847412109,1.0,2.33999991416931,511.0,270.298400878906,0.0878630131483078,3.0,10.9351634979248,19.0,1.0,0.0,14.0625,8.98528575897217,0.0,7.34999990463257,6.0,5.26446294784546,0.871346116065979,1.01474142074585,0.0,0.0,0.0,0.454545468091965,4.0,0.117851130664349,1.0,34.8218803405762,4.0,0.0,17.8544330596924,72.0,14.0625,17.3568210601807,7.35,4.0,21.8826694488525,3.0,5.26446280991736,0.481411129236221,1.65835106372833,0.0,20.8272018432617,874.340515136719,3.0,2.71033310890198,0.0,2.33684420585632,19.3254795074463,6.0,0.784136950969696,3.01495409011841,2.66977548599243,0.0,946.996643066406,0.0,16.0,0.113470673561096,0.0,16.0,1167.48107910156,35.0,,1087.93786621094,53.1599998474121,0.0,435.485992431641,894.109619140625,0.0,0.0,0.0,0.0,0.240192621946335,22.3889331817627,0.0833333358168602,15.9949188232422,-0.121795050799847,0.00243305042386055,2.0,0.107038088142872,0.006625821813941,264.469451904297,-0.000146942562423646,701.366455078125,11.8900003433228,0.473351210355759,42.5586929321289,0.0,0.348999738693237,1.39373087882996,1.0488,0.0,0.0,0.0,0.0,0.0,4.0,385.388305664062,0.833333313465118,0.0,0.0,10.0021066665649,533.862548828125,0.139877811074257,0.0,37.8910675048828,21.5978851318359,5.42597389221191,0.0,0.0,0.599646627902985,3.92863917350769,0.0,1.0,3.0,120.918838500977,0.650233328342438,2.10518312454224,0.0,-167.503890991211,0.573435842990875,0.666209399700165,1.30994391441345,-20.9608058929443,0.852125883102417,0.0883872881531715,0.436431765556335,16.0,2.18224716186523,0.0,0.0,0.211846768856049,0.0,61.2220726013184,53.16,0.231248423457146,0.16689071059227,16.0,-84.8084106445312,1.25466728210449,0.0,1.24899995326996,0.0,0.860122203826904,5.0,-10.612606048584,6.0,0.0,3.0,258.0,0.0277777779847383,0.0335307456552982,0.0,-0.275052219629288,10.0,,64.9436,72.0,0.0,2.0,11.9662551879883,0.0,6.0,7.63022899627686
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,3.6421070098877,,4.67110824584961,6.98044300079346,2.59263896942139,,1.80083346366882,0.0,1.45146632194519,8.59088039398193,0.0,1.25044357776642,44.5749015808105,19.8101291656494,2.14112162590027,,110.094997406006,0.451184451580048,6.0,0.235702261328697,5.0,5.90784358978271,0.0,0.0,0.267757564783096,0.298142403364182,6.68570184707642,-0.152196243405342,6.08364343643188,0.0,2.0,0.0,-0.0171237401664257,3.04182171821594,0.111111111111111,,0.0745356008410454,0.493833303451538,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.177477791905403,,,0.0,0.0,,328.010009765625,0.732242405414581,7.0,,0.416214346885681,6.0,,1.17439997196198,,0.0363763459026814,,0.0,0.0,,79.0576477050781,0.0,2.23000001907349,88.0,44.9372024536133,0.024097790941596,0.0,3.92742609977722,9.0,,0.0,7.11111116409302,3.30162215232849,0.0,3.23966932296753,3.0,2.0,0.835449159145355,0.5,,0.0,0.0,0.400000005960464,1.0,0.16666667163372,0.0,11.1473169326782,1.0,0.0,9.35998821258545,40.0,7.11111111111111,9.49855613708496,3.2396694214876,1.0,11.3323707580566,0.0,2.0,0.5,1.04044008255005,0.0,9.33237075805664,452.774993896484,0.0,2.68246150016785,,1.05473780632019,5.16618537902832,6.0,0.0,1.0,1.04044008255005,0.0,480.069946289062,0.0,9.0,0.30673149228096,0.0,9.0,570.351928710938,20.0,,441.315216064453,3.24000000953674,0.0,321.896850585938,213.384414672852,0.0,,0.0,0.0,0.0815154314041138,14.0052766799927,0.102062076330185,14.0030784606934,-0.055240448564291,0.010354689322412,1.0,0.0589255653321743,0.00376169686205685,152.621612548828,0.000354172429069877,186.769805908203,11.8500003814697,0.609067320823669,17.579195022583,,0.251878052949905,1.36928570270538,1.7526,0.0,0.0,0.0,0.0,,5.0,240.602081298828,0.666666686534882,0.0,,5.83396482467651,136.760772705078,0.0203470997512341,0.0,22.5147228240967,11.9526319503784,3.02871751785278,0.0,0.0,0.493336379528046,2.22997641563416,0.0,0.0,,87.98046875,0.395739376544952,1.27259135246277,0.0,-50.0090293884277,0.582740604877472,0.328890919685364,0.72613650560379,-5.62656211853027,0.414273083209991,1.37921535968781,0.128069564700127,9.0,0.0,0.0,0.0,0.0573775321245193,0.0,28.9088459014893,3.24,0.098161906003952,0.11196544021368,9.0,-16.4320945739746,0.16821326315403,0.0,1.56099998950958,0.0,0.979652881622314,4.16992521286011,-1.84879016876221,1.0,0.0,0.0,69.0,0.0320750139653683,0.0143443830311298,0.0,-0.280728697776794,4.0,,40.769,40.0,,0.0,6.69023466110229,0.0,1.0,4.30453062057495
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,7.00480175018311,3.0,6.51408386230469,10.5745487213135,6.20495128631592,0.0,5.53831052780151,0.0,1.02484738826752,9.33120918273926,0.0,4.54519033432007,60.3039016723633,47.692699432373,3.67404389381409,0.0,208.127994537354,3.19207620620728,6.0,2.23402881622314,7.0,4.2405104637146,0.0,0.0,0.254676550626755,0.416142821311951,97.8758544921875,-0.335816949605942,3.68599390983582,0.0,1.0,0.0,-0.0621789209544659,11.7452392578125,0.0555555555555556,0.0,0.0625,0.260506629943848,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.361199080944061,0.0,0.0,0.0,0.0,0.0,660.039978027344,0.745323479175568,11.0,0.0,0.982784867286682,15.0,0.0,-0.260800004005432,0.0,0.0384018421173096,0.0,0.0,0.0,0.0,150.685104370117,1.0,2.33999991416931,387.0,198.693664550781,0.0365425199270248,1.0,7.76385831832886,26.0,1.0,0.0,11.1111106872559,4.77779293060303,0.0,4.34911251068115,2.0,1.86121261119843,0.677079498767853,1.03025674819946,0.0,0.908560276031494,0.0,0.428571432828903,2.0,0.247193872928619,4.0,27.8699340820312,4.0,0.0,19.0978755950928,88.0,11.1111111111111,20.3246440887451,4.3491124260355,1.0,29.7632961273193,0.0,1.86121256391527,0.0,2.62204074859619,0.0,30.5377655029297,933.873901367188,0.0,0.964192509651184,0.0,4.64096927642822,27.4274806976318,6.0,0.0,1.78549027442932,6.89129686355591,0.0,1125.89111328125,0.0,18.0,0.347442150115967,0.0,16.0,1645.30615234375,28.0,0.0,1579.75500488281,48.6699981689453,0.0,351.761901855469,1239.99609375,0.0,0.0,0.117851130664349,0.0,0.55374538898468,19.82448387146,0.264777004718781,15.9989681243896,-0.298381477594376,-0.050967238843441,5.0,0.499433964490891,0.19925431907177,220.613372802734,-0.149390771985054,592.893188476562,11.996711730957,0.417128831148148,45.2249069213867,0.0,0.212011486291885,1.29739737510681,2.5478,0.0,0.0,0.766309440135956,0.0,0.0,1.0,335.125579833984,0.75,0.0,0.0,9.03877067565918,441.897186279297,0.217677116394043,2.0,32.329517364502,17.266918182373,5.35555458068848,0.0,0.0,0.932045221328735,3.95884323120117,0.0,1.0,0.0,114.512191772461,1.40094065666199,2.98050475120544,0.0,-150.995986938477,0.519069492816925,1.71089196205139,2.22775840759277,-27.9579906463623,1.54572355747223,0.0680166408419609,0.91522341966629,18.0,7.27411651611328,0.0,0.0,0.555288434028625,0.0,51.4890022277832,52.58,0.266964972019196,0.202409699559212,18.0,-67.8934936523438,0.386420637369156,0.0,0.837999999523163,0.0,0.782322883605957,5.0,-12.5709686279297,1.0,0.0510310381650925,0.0,192.0,0.0985360145568848,0.138155624270439,0.0,-0.344024062156677,6.0,0.0,58.808,88.0,0.0,2.0,11.1209554672241,0.0,1.0,7.79202508926392
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,3.20102000236511,0.0,3.34906458854675,5.87806606292725,2.12665247917175,0.0,1.37965285778046,0.0,1.94012594223022,7.47450828552246,0.0,0.537457466125488,31.9939994812012,20.2268371582031,1.76167345046997,0.0,122.062997817993,0.0,0.0,0.0,5.0,3.31612133979797,0.0,0.0,0.385706603527069,0.120710678398609,105.084823608398,-0.384249776601791,1.0,0.0,0.0,0.0,-0.0729054287075996,0.81649661064148,0.5,1.0,0.0158113874495029,0.335732817649841,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.52701461315155,0.0,0.0,0.0,0.0,0.0,153.050003051758,0.614293396472931,6.0,1.0,0.611973166465759,0.0,0.0,1.04209995269775,0.0,0.0637188777327538,0.0,0.0,0.0,1.0,79.5445022583008,1.0,1.35000002384186,96.0,79.2440567016602,0.13054084777832,1.0,8.25092124938965,9.0,1.0,0.0,9.0,9.436993598938,0.0,4.83950614929199,9.0,3.55555558204651,0.36834591627121,0.5,0.0,0.0,0.0,0.400000005960464,5.0,0.16666667163372,1.0,9.82156944274902,5.0,0.0,11.6289024353027,34.0,9.0,9.74410152435303,4.83950617283951,3.0,11.5189418792725,2.0,3.55555555555556,0.0,1.08925569057465,0.0,11.4082860946655,299.018615722656,2.0,1.41421353816986,0.0,1.20710682868958,9.32448959350586,0.0,0.0,0.25,0.804737865924835,1.0,298.062164306641,1.0,8.0,0.299702912569046,0.0,9.0,318.690551757812,16.0,,274.158325195312,76.75,0.0,254.761581420898,172.440216064453,0.0,0.0,0.0,0.0,0.163310885429382,9.27044868469238,0.0,15.9982604980469,-0.115903973579407,0.100237868726254,0.0,0.0,-0.10156112164259,82.2561264038086,0.0342602729797363,358.487243652344,11.9964609146118,0.391615480184555,49.1637649536133,1.0,0.177317172288895,1.52117896080017,0.6486,0.0,0.25,0.0,0.0,0.0,0.0,221.05126953125,0.666666686534882,1.0,0.0,4.74145269393921,220.216339111328,0.292026907205582,0.0,16.61155128479,22.9290103912354,2.21251201629639,0.0,0.0,0.19438648223877,1.27604103088379,0.333333343267441,1.0,0.0,138.795135498047,0.141088843345642,0.645085036754608,0.5,-138.270904541016,0.602548837661743,0.0691462531685829,0.280756294727325,-26.2347564697266,0.084712602198124,1.08597242832184,0.0,8.0,0.0,0.0,1.0,0.0,0.0,49.9449310302734,76.75,0.254269123077393,0.23456983268261,8.0,-49.7562866210938,0.767327725887299,0.0,0.465999990701675,3.0,0.707973122596741,4.16992521286011,-9.44048309326172,4.0,0.0,2.0,63.0,0.0,0.0,1.0,-0.355038344860077,4.0,,33.0535,34.0,0.0,0.0,7.27602100372314,0.0,4.0,4.21874380111694
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,3.34253525733948,1.0,7.33109903335571,9.03783702850342,2.59750962257385,0.0,1.78445708751678,0.0,2.93302989006042,7.13556909561157,0.0,0.471404522657394,34.9309005737305,26.9433975219727,1.13774597644806,0.0,136.065997123718,0.235702261328697,0.0,0.0,6.0,3.20642113685608,0.0,0.0,0.2624651491642,0.107978478074074,40.853630065918,-0.220415741205215,0.25,0.0,2.0,0.0,-0.0419789515435696,1.0,0.555555555555556,0.0,0.0117851132526994,0.359111726284027,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.449353188276291,0.0,0.0,0.0,0.0,0.0,271.049987792969,0.737534821033478,6.0,0.0,0.619374752044678,0.0,0.0,1.01890003681183,0.0,0.0314545221626759,0.0,0.0,0.0,1.0,94.5599822998047,0.0,1.46000003814697,130.0,79.4105758666992,0.0629566982388496,4.0,4.03281164169312,11.0,2.0,0.0,10.0,2.26018786430359,0.0,5.76000022888184,10.0,3.70247936248779,0.917276680469513,0.402368932962418,0.0,0.0,0.0,0.5,5.0,0.117851130664349,2.0,13.1596364974976,5.0,0.0,13.0433835983276,38.0,10.0,11.2421007156372,5.76,3.0,13.2655143737793,0.0,3.70247933884298,0.16666667163372,1.11785113811493,0.0,14.0997619628906,304.970703125,0.0,1.78885436058044,0.0,1.55473780632019,12.2096767425537,0.0,0.0,0.666666686534882,1.04044008255005,0.0,304.520385742188,1.0,9.0,0.125886961817741,0.0,10.0,329.330139160156,20.0,,312.490753173828,58.9700012207031,0.0,317.211822509766,220.754776000977,0.0,0.0,0.0,0.0,0.334340661764145,15.4240703582764,0.0,16.0169315338135,-0.266960173845291,0.214348167181015,0.0,0.0,-0.165701419115067,170.106048583984,0.0661273673176765,300.699951171875,11.9989995956421,0.343002915382385,26.2939891815186,1.0,0.358367264270782,1.42114341259003,1.1462,0.0,0.25,0.70710676908493,0.0,0.0,0.0,264.085754394531,1.0,0.0,0.0,6.03338575363159,221.77668762207,0.11409542709589,0.0,20.0739307403564,11.2627773284912,3.03354573249817,0.0,0.0,0.226684510707855,1.49633288383484,0.0,1.0,0.0,93.9797058105469,0.220512956380844,0.8766570687294,0.0,-78.9232635498047,0.628787338733673,0.12795202434063,0.418154150247574,-15.0312118530273,0.131939724087715,1.03815722465515,0.0574286580085754,9.0,0.0,0.0,0.0,0.0,0.0,33.6508865356445,58.97,0.362631142139435,0.431778222322464,9.0,-28.259693145752,0.568992376327515,0.0,0.732999980449677,2.0,0.885904550552368,4.32192802429199,-5.38215780258179,5.0,0.0,0.0,81.0,0.0,0.0,0.0,-0.30162039399147,5.0,,35.197,38.0,0.0,0.0,7.98312759399414,0.0,5.0,4.75674867630005
-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%29,7.98758363723755,0.0,,,5.85727643966675,0.0,4.45938396453857,0.0,,10.3927278518677,0.0,3.16453075408936,33.0503005981445,,,0.0,256.201996803284,2.37397837638855,10.0,1.44624304771423,11.0,3.43521189689636,0.0,0.0,,0.573985159397125,,,1.31037068367004,0.0,2.0,0.0,,5.67444372177124,0.210526315789474,0.0,0.0239986199885607,,1.0,0.0,0.0,0.0,0.0,0.0,4.0,,0.0,1.0,0.0,0.0,1.0,535.080017089844,,16.0,0.0,,10.0,1.0,-0.116300001740456,0.0,,0.0,0.0,0.0,0.0,,0.0,1.67999994754791,685.0,,,4.0,,21.0,2.0,0.0,14.4099721908569,,0.0,6.43787002563477,5.0,3.99583768844604,,1.44570577144623,0.0,0.0,0.0,0.454545468091965,5.0,0.25,0.0,,5.0,0.0,27.89111328125,90.0,14.409972299169,25.3016014099121,6.43786982248521,3.0,36.4083938598633,1.0,3.99583766909469,0.5,2.61357235908508,0.0,29.4052143096924,1056.15759277344,1.0,0.793700516223907,0.0,3.18411183357239,28.7197265625,10.0,1.65096366405487,2.31254196166992,3.75722193717957,0.0,1204.80419921875,0.458566069602966,19.0,,0.0,18.0,1611.65637207031,28.0,0.0,1254.4375,,0.0,,1196.91369628906,0.0,0.0,0.235702261328697,0.0,0.411807656288147,18.364070892334,0.287457466125488,31.9720726013184,-0.187900200486183,-0.101531505584717,4.0,0.474854648113251,0.211335301399231,,-0.14911450445652,,11.8900003433228,,,1.0,,,3.6422,0.0,0.5,0.666666686534882,0.0,0.0,3.0,,0.833333313465118,0.0,0.0,10.5231809616089,,,2.0,33.9739303588867,,5.91026878356934,0.0,1.0,0.755916893482208,4.46181535720825,0.0,1.0,1.0,,0.893760621547699,2.65048861503601,0.0,,,0.871450424194336,1.80287110805511,,1.06484937667847,0.0135256899520755,0.626069307327271,19.0,3.08133912086487,0.0,0.0,0.344009906053543,0.0,,124.48,0.277918189764023,,19.0,,,0.0,3.02099990844727,3.0,,5.16992521286011,,4.0,0.113077633082867,1.0,313.0,0.111281804740429,0.113859154284,0.0,-0.332738220691681,10.0,0.0,71.0437,90.0,0.0,0.0,13.1209554672241,0.0,4.0,8.55855083465576
-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%29,12.4878435134888,1.0,11.2229919433594,17.1638317108154,9.9665355682373,0.0,8.4501428604126,0.0,0.547617316246033,10.5890645980835,0.0,6.88363075256348,107.690498352051,178.874588012695,3.99421238899231,0.0,385.673990249634,4.27321147918701,12.0,2.85468578338623,14.0,4.46844434738159,0.0,0.0,0.484017461538315,0.962798416614532,245.163833618164,-1.28535509109497,7.50630474090576,0.0,1.0,0.0,-0.104479141533375,17.8811626434326,0.166666666666667,0.0,0.151590794324875,0.135113060474396,8.0,0.0,0.0,0.0,0.0,0.0,4.0,0.445442676544189,0.0,0.0,0.0,0.0,0.0,1548.07995605469,0.515982508659363,13.0,3.0,1.37024140357971,12.0,0.0,1.38610005378723,0.0,0.0402486957609653,0.0,2.0,0.0,0.0,217.964080810547,3.0,2.77999997138977,2061.0,578.824584960938,0.113414518535137,1.0,17.002067565918,47.0,2.0,1.0,22.6800003051758,2.96670508384705,0.0,9.87128162384033,8.0,5.38903045654297,0.853264927864075,2.27563285827637,0.0,0.0,0.0,0.5,6.0,0.625762522220612,2.0,74.4492492675781,7.0,0.0,40.719554901123,146.0,22.68,34.6087532043457,9.87128177393186,6.0,52.4932632446289,2.0,5.3890306122449,0.0,4.99356889724731,1.0,59.1099891662598,1849.86596679688,3.0,0.91525650024414,0.0,7.97306680679321,62.662036895752,12.0,0.0,2.30004644393921,12.3901224136353,0.0,2181.7900390625,0.0,30.0,0.232710987329483,0.0,28.0,3080.41528320312,46.0,0.0,3280.7109375,116.419998168945,0.0,404.778717041016,2949.25024414062,0.0,1.0,0.0,0.0,0.726965606212616,25.2497253417969,0.202978551387787,34.9688529968262,-0.352679580450058,0.0549180395901203,6.0,0.422605067491531,-0.0242920722812414,20.7754592895508,-0.11285687237978,1725.98498535156,11.9966526031494,0.421881139278412,94.0647811889648,1.0,0.24040587246418,1.46143531799316,1.8128,1.0,1.87071561813354,0.957248628139496,0.0,0.0,6.0,335.359008789062,1.0,1.0,0.0,15.6805086135864,890.578125,0.377208471298218,1.0,55.2942733764648,26.1593399047852,8.94531059265137,0.0,0.0,1.79032766819,6.93182516098022,0.0,3.0,0.0,314.583526611328,2.40507578849792,4.77017259597778,0.0,-835.406921386719,0.594111561775208,3.11953163146973,3.36330151557922,-67.9054412841797,2.37065768241882,1.92127323150635,1.20155489444733,30.0,16.7636432647705,0.0,0.0,0.686477243900299,0.0,204.461212158203,119.25,0.312695205211639,0.11162219196558,30.0,-542.966491699219,1.94662773609161,0.0,2.51600003242493,3.0,0.622791528701782,5.80735492706299,-44.1346321105957,5.0,0.0,3.0,634.0,0.0709505453705788,0.132178902626038,0.0,-0.35898420214653,13.0,0.0,100.4916,146.0,0.0,4.0,20.4219207763672,0.0,5.0,13.2737646102905
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,3.26254224777222,0.0,3.5729546546936,5.78846263885498,2.19858479499817,0.0,1.02022004127502,0.0,3.80770587921143,7.00639247894287,0.0,0.569035589694977,32.3053016662598,19.1657161712646,1.28899610042572,0.0,124.054997444153,0.117851130664349,0.0,0.0,6.0,3.11078596115112,0.0,0.0,0.339697539806366,0.270520806312561,102.249702453613,-0.365222424268723,0.5,0.0,1.0,0.0,-0.0859099105000496,2.0,0.5,0.0,0.0,0.365571349859238,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.501562595367432,,0.0,0.0,0.0,0.0,252.050003051758,0.660302460193634,3.0,2.0,0.709917604923248,0.0,0.0,-0.959299981594086,0.0,0.0507542937994003,0.0,1.0,0.0,1.0,81.8307113647461,0.0,1.35000002384186,100.0,87.979476928711,0.160061806440353,2.0,6.28993606567383,8.0,1.0,0.0,9.0,9.8384485244751,0.0,4.83950614929199,9.0,4.5,0.597753524780273,0.577350258827209,0.0,0.0,0.0,0.5,5.0,0.0,2.0,9.11017990112305,5.0,0.0,12.0433835983276,34.0,9.0,9.91000843048096,4.83950617283951,3.0,11.0482978820801,2.0,4.5,0.0,0.910683631896973,0.0,10.6565818786621,274.317718505859,2.0,0.70710676908493,0.0,0.902368903160095,7.93730115890503,0.0,0.0,0.333333343267441,0.922589004039764,0.0,274.027954101562,1.0,8.0,0.222683668136597,0.0,9.0,291.339630126953,19.0,,225.49836730957,73.129997253418,0.0,249.785995483398,153.703948974609,0.0,,0.0,0.0,0.253093600273132,12.55006980896,0.0,16.0169315338135,-0.0632299184799194,-0.078432209789753,0.0,0.0,0.0158358979970217,112.864372253418,0.00314717483706772,378.487670898438,11.9989995956421,0.443004578351974,48.1106796264648,1.0,0.212940886616707,1.53649663925171,-1.0472,0.0,0.669432938098907,0.0,0.0,0.0,0.0,232.450042724609,1.0,2.0,0.0,5.18866634368896,249.91633605957,0.290452659130096,0.0,18.3139305114746,17.8673248291016,2.53693866729736,0.0,0.0,0.254854738712311,1.75827062129974,0.0,0.0,0.0,119.585662841797,0.236957997083664,0.825106739997864,0.0,-128.571334838867,0.59192943572998,0.138024941086769,0.396067321300507,-30.2433567047119,0.122032262384892,0.920256495475769,0.0105409258976579,8.0,0.0,0.0,0.0,0.0,0.0,42.0984230041504,73.13,0.173623979091644,0.195593938231468,8.0,-45.2616996765137,0.926511824131012,0.0,-1.65600001811981,3.0,0.709547340869904,4.16992521286011,-10.6467418670654,4.0,0.0,2.0,72.0,0.0,0.0,0.0,-0.393272459506989,5.0,,31.5176,34.0,0.0,0.0,7.27602100372314,0.0,4.0,4.20190715789795
-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%29,7.31932067871094,0.0,9.35381507873535,12.4804430007935,6.49783277511597,0.0,5.37681531906128,0.0,6.00970888137817,10.1326465606689,0.0,4.59739637374878,64.7283020019531,46.3864364624023,2.97535800933838,0.0,202.155996322632,3.23006272315979,10.0,2.27184391021729,7.0,5.75795888900757,0.0,0.0,0.287875652313232,0.544305682182312,81.8777618408203,-0.380762189626694,1.31037068367004,0.0,2.0,0.0,-0.0468650870025158,6.98857831954956,0.0,1.0,0.104772321879864,0.210286468267441,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.127458423376083,0.0,2.0,0.0,2.0,0.0,601.049987792969,0.712124347686768,14.0,0.0,0.941899836063385,15.0,0.0,-0.32039999961853,0.0,0.0539907924830914,0.0,0.0,0.0,1.0,156.449264526367,1.0,2.11999988555908,390.0,206.929504394531,0.0121206091716886,1.0,11.861439704895,27.0,0.0,0.0,11.1111106872559,6.32351016998291,0.0,4.03292179107666,0.0,1.76454293727875,0.771183669567108,1.29174244403839,0.0,0.0,0.0,0.428571432828903,3.0,0.393802672624588,0.0,29.695987701416,4.0,0.0,17.7999401092529,90.0,11.1111111111111,19.6618518829346,4.03292181069959,5.0,29.9080028533936,2.0,1.76454293628809,0.142857149243355,3.26379370689392,0.0,29.8803844451904,1084.53771972656,2.0,1.44903707504272,0.0,5.12007713317871,22.0494575500488,11.0,0.908560276031494,3.57098054885864,7.59804582595825,0.0,1310.79309082031,0.877205312252045,18.0,0.238401621580124,0.0,16.0,1947.7099609375,27.0,0.0,1839.71667480469,64.9000015258789,0.0,386.837219238281,1317.435546875,0.0,0.0,0.078567422926426,0.0,0.300049245357513,17.3052768707275,0.381648242473602,14.0147838592529,-0.193178653717041,-0.0100867655128241,3.0,0.715386986732483,0.0310797151178122,198.851715087891,0.032345786690712,619.951538085938,11.9884147644043,0.448520958423615,47.2726631164551,0.0,0.312108337879181,1.14303302764893,1.2375,0.0,0.0,0.0,0.0,0.0,3.0,333.783355712891,0.75,0.0,0.0,9.07369136810303,441.482574462891,0.174685597419739,2.0,32.1947212219238,25.3062934875488,5.02280521392822,0.0,0.0,1.09627652168274,3.87142848968506,0.766309440135956,1.0,1.0,134.931640625,1.42181015014648,2.75342798233032,0.5,-178.468948364258,0.567053616046906,1.67777323722839,1.88050019741058,-21.9663677215576,1.29223620891571,0.102656163275242,0.734294235706329,18.0,6.63197565078735,0.0,0.0,0.419887095689774,0.0,63.2444801330566,70.35,0.164086848497391,0.143205851316452,18.0,-83.6510696411133,0.15127058327198,0.0,1.47300004959106,0.0,0.825314402580261,5.0,-10.2959661483765,0.0,0.0279508493840694,2.0,197.0,0.107306219637394,0.158119574189186,0.0,-0.302408397197723,6.0,0.0,60.9574,90.0,0.0,0.0,11.2840929031372,0.0,0.0,7.66470384597778
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,2.91421365737915,0.0,1.83917653560638,4.72608804702759,3.0,0.0,1.5,1.0,5.13741302490234,11.2255029678345,0.0,0.0,43.7966995239258,15.7818927764893,1.68767786026001,0.0,251.860996246338,0.0,0.0,0.0,4.0,5.10343742370605,0.0,1.0,0.480742543935776,0.70710676908493,98.9245147705078,-0.516712665557861,3.0,0.125,0.0,0.0,-0.107477635145187,0.0,0.5,0.0,0.0,0.367468804121017,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.52456659078598,0.0,0.0,0.0,0.0,0.0,252.039993286133,0.519257485866547,0.0,2.0,0.55810934305191,0.0,0.0,0.533599972724915,0.0,0.041961282491684,0.0,0.0,0.0,0.0,79.5120010375977,0.0,1.57000005245209,88.0,85.4612503051758,0.253747582435608,4.0,6.42537784576416,12.0,0.0,0.0,9.0,11.5848588943481,0.0,3.92000007629395,9.0,2.0,0.924266219139099,0.70710676908493,0.0,0.0,0.125,0.5,2.0,0.0,4.0,7.33345937728882,2.0,0.0,97.0651168823242,36.0,9.0,19.9695358276367,3.92,2.0,21.9695358276367,2.0,2.0,0.0,2.12132024765015,0.0,47.9086036682129,602.619079589844,2.0,0.0,0.0,2.62132024765015,81.4804611206055,0.0,0.0,0.0,0.0,0.0,622.653137207031,0.0,8.0,0.357098281383514,0.0,9.0,749.134826660156,19.0,0.0,653.450317382812,40.4599990844727,0.0,292.389099121094,225.708770751953,0.0,0.0,0.0,0.0,0.238225370645523,13.5120697021484,0.0,78.91943359375,-0.0544596798717976,0.0673163533210754,0.0,0.0,-0.313291847705841,15.0714139938354,0.181322500109673,420.592498779297,11.9988565444946,0.549701929092407,58.4774856567383,0.0,0.0418655835092068,1.60846745967865,0.7472,2.0,0.25,0.0,0.0,0.0,0.0,203.192520141602,1.0,2.0,0.0,8.15077590942383,218.395782470703,0.252801090478897,0.0,23.1719303131104,16.4200210571289,4.82412958145142,0.0,0.0,2.5574369430542,3.20495796203613,0.0,0.0,0.0,188.121109008789,3.27932834625244,3.6167619228363,0.0,-202.196701049805,0.534198999404907,0.0,1.89259576797485,-42.0574645996094,0.0,0.284728974103928,0.0,8.0,0.0,0.0,0.0,0.0,0.0,73.6143493652344,40.46,0.0948595255613327,0.195151627063751,8.0,-79.1223220825195,1.19923341274261,0.0,1.20200002193451,3.0,0.747198879718781,4.16992521286011,-16.4576587677002,4.0,0.0,2.0,48.0,0.0,0.0,0.0,-0.395963549613953,3.0,2.0,44.1926,36.0,0.0,0.0,7.3284273147583,0.0,4.0,4.24264049530029
-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%2C7-10H2,10.5183887481689,0.0,11.5334072113037,17.7936401367188,8.74588203430176,0.0,7.4295015335083,0.0,2.6514892578125,11.6569814682007,0.0,6.05354070663452,37.5553016662598,170.54296875,4.96614551544189,0.0,344.266994476318,4.52721548080444,10.0,3.21356129646301,11.0,4.09605979919434,0.0,0.0,0.427394717931747,0.720680296421051,132.198608398438,-0.876731276512146,10.7901973724365,0.0,0.0,0.0,-0.0715872123837471,16.6691360473633,0.259259259259259,0.0,0.11977531015873,0.192262098193169,7.0,0.0,0.0,0.0,0.0,0.142857149243355,1.0,0.260335952043533,0.0,2.0,0.0,2.0,0.0,1336.08996582031,0.57260525226593,18.0,2.0,1.1746072769165,16.0,1.0,-0.31700000166893,0.0,0.046517550945282,0.0,0.0,0.0,1.0,242.931091308594,3.0,2.23000001907349,1453.0,498.333923339844,0.0727275162935257,4.0,19.7353401184082,39.0,2.0,0.0,19.7530860900879,6.44455289840698,0.0,9.27392292022705,7.0,4.646399974823,0.889707863330841,1.43883216381073,0.0,0.0,0.0,0.454545468091965,7.0,0.441638320684433,5.0,78.6284408569336,6.0,0.0,35.6655807495117,128.0,19.7530864197531,33.4401702880859,9.27392257121987,5.0,48.4412994384766,2.0,4.6464,0.0,3.68395328521729,0.0,52.4374351501465,1819.88635253906,2.0,0.0,0.0,5.71374607086182,48.5167007446289,11.0,0.5,0.0,8.25113487243652,0.0,2170.0224609375,1.06365919113159,27.0,0.279096662998199,0.0,25.0,3062.677734375,42.0,0.0,3129.35107421875,143.539993286133,0.0,519.150573730469,3038.03564453125,0.0,0.0,0.117851130664349,0.0,0.480923444032669,26.7405185699463,0.274971663951874,31.9720726013184,-0.236131325364113,-0.0289346762001514,2.0,0.521347045898438,0.124416038393974,94.5827713012695,-0.133937880396843,1336.1376953125,11.9989995956421,0.383644044399261,76.9274444580078,0.0,0.236131876707077,1.03256583213806,2.5807,0.0,0.801725924015045,0.0,0.0,0.0,4.0,372.965972900391,0.833333313465118,2.0,0.0,14.0170516967773,765.079528808594,0.202961176633835,2.0,50.0034828186035,30.2991695404053,8.43447875976562,0.0,1.0,1.58810973167419,6.27945184707642,0.0,2.0,0.0,278.383209228516,2.07750344276428,4.64748382568359,0.0,-571.058227539062,0.388585835695267,2.29982614517212,3.2766969203949,-46.6282730102539,2.07356119155884,0.100488997995853,1.25968253612518,27.0,6.07259321212769,0.0,0.0,0.75514817237854,0.0,181.324691772461,143.54,0.209699988365173,0.10226733237505,27.0,-371.958312988281,1.29408717155457,0.0,2.37199997901917,2.0,0.797038793563843,5.64385604858398,-30.3712882995605,7.0,0.102062076330185,2.0,454.0,0.136952355504036,0.158318534493446,1.0,-0.395408242940903,10.0,0.0,98.0576,128.0,0.0,1.0,17.8111896514893,0.0,7.0,12.134560585022
-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%29,6.25553274154663,1.0,,,4.85859775543213,0.0,3.76564860343933,0.0,,8.17551708221436,0.0,2.46063017845154,21.0323009490967,,,0.0,192.089996337891,1.74958980083466,5.0,0.952015101909637,8.0,3.3565993309021,0.0,0.0,,0.267970412969589,,,1.0,0.0,0.0,0.0,,3.69772696495056,0.133333333333333,1.0,0.0226729940623045,,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,0.0,0.0,0.0,1.0,259.079986572266,,8.0,0.0,,10.0,1.0,-0.414700001478195,0.0,,0.0,1.0,0.0,0.0,,0.0,1.24000000953674,310.0,,,2.0,,16.0,2.0,0.0,10.5155553817749,,0.0,4.24489784240723,2.0,2.34319519996643,,1.12200844287872,0.0,0.333333343267441,0.0,0.5,4.0,0.25,0.0,,4.0,0.0,18.5378284454346,72.0,10.5155555555556,18.4600296020508,4.24489795918367,4.0,27.0056133270264,2.0,2.34319526627219,0.0,2.28916168212891,0.0,21.0640640258789,575.035888671875,2.0,0.0,0.0,2.90863704681396,17.7090358734131,5.0,1.0,0.0,3.23302745819092,0.0,667.781494140625,0.365148365497589,15.0,,0.0,14.0,914.364440917969,20.0,0.0,651.739013671875,,0.0,,553.567321777344,0.0,0.0,0.235702261328697,0.0,0.493952929973602,11.6472415924072,0.321975260972977,16.0169982910156,-0.286350935697556,-0.0646698474884033,2.0,0.435857951641083,0.292658805847168,,-0.247293889522552,,11.9989995956421,,,0.0,,,1.1736,0.0,0.5,0.942809045314789,0.0,0.0,2.0,,1.0,0.0,0.0,6.81225776672363,,,2.0,22.168758392334,,3.67486381530762,0.0,1.0,0.443629264831543,2.52946448326111,0.81649661064148,1.0,2.0,,0.506465673446655,1.60345101356506,0.142857149243355,,,0.414641737937927,1.0183277130127,,0.504290342330933,0.171976089477539,0.264328092336655,15.0,2.52506470680237,0.0,0.0,0.114575482904911,0.0,,124.63,0.277996480464935,,15.0,,,0.0,1.59899997711182,0.0,,4.80735492706299,,2.0,0.0634834766387939,3.0,181.0,0.0643191561102867,0.060931321233511,0.0,-0.33057489991188,7.0,0.0,43.2324,72.0,0.0,0.0,10.1293916702271,0.0,2.0,6.66470384597778
-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%29,6.92879199981689,0.0,7.20703744888306,11.8794393539429,5.50942230224609,0.0,4.08218955993652,0.0,,8.27485656738281,0.0,2.47233748435974,32.2709999084473,77.4554672241211,3.58947730064392,0.0,216.111995697021,1.69861924648285,5.0,0.947890520095825,9.0,3.3496081829071,0.0,0.0,,0.273445844650269,,,3.19322633743286,0.0,0.0,0.0,,5.47991371154785,0.176470588235294,0.0,0.0229262411594391,,0.0,0.0,0.0,0.0,0.0,0.16666667163372,3.0,0.376787781715393,0.0,0.0,0.0,0.0,1.0,385.079986572266,,14.0,1.0,,5.0,1.0,-0.510399997234344,0.0,,0.0,0.0,0.0,1.0,,1.0,1.46000003814697,491.0,,0.0911595746874809,3.0,,18.0,2.0,0.0,12.4567470550537,,0.0,5.55765581130981,2.0,3.25,,1.10649311542511,0.0,0.0,0.0,0.444444447755814,6.0,0.284517794847488,2.0,37.5613098144531,5.0,0.0,20.5378284454346,80.0,12.4567474048443,20.4603080749512,5.55765595463138,4.0,28.6186122894287,1.0,3.25,0.0,2.44556045532227,0.0,23.1751518249512,685.599182128906,1.0,0.0,0.0,2.89950346946716,17.0448513031006,5.0,0.333333343267441,0.0,2.66218137741089,0.0,779.334838867188,1.33748066425323,17.0,0.302158802747726,0.0,16.0,1023.40362548828,24.0,0.0,745.325378417969,107.150001525879,0.0,,600.862182617188,0.0,0.0,0.235702261328697,0.0,0.509424567222595,15.2176561355591,0.352559179067612,16.0170001983643,-0.263898819684982,-0.0846107676625252,2.0,0.385379761457443,0.205719798803329,,-0.041251003742218,,11.9989995956421,0.37735390663147,,2.0,0.205011203885078,1.33689796924591,0.648,0.0,0.550321221351624,0.793700516223907,0.0,0.0,2.0,,0.800000011920929,1.0,0.0,8.10707759857178,,,2.0,27.0223445892334,,4.45783710479736,0.0,1.0,0.477594941854477,2.9825439453125,0.0,1.0,0.0,,0.515789449214935,1.91279399394989,0.0,,0.582756280899048,0.321066826581955,1.17203521728516,,0.501133918762207,0.260508149862289,0.250138759613037,17.0,0.825481832027435,0.0,1.0,0.120307706296444,0.0,,107.15,0.278241068124771,,17.0,,1.08292472362518,0.0,1.52999997138977,0.0,,5.0,,3.0,0.0840206891298294,1.0,244.0,0.0795777291059494,0.0529007539153099,1.0,-0.334582448005676,8.0,0.0,51.7322,80.0,0.0,0.0,11.5436058044434,0.0,3.0,7.66470384597778
-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%2C2-5H3,12.7393999099731,3.0,7.5445761680603,14.3962593078613,10.2777090072632,0.0,7.54815816879272,0.0,0.184346780180931,11.1713848114014,0.0,5.65636825561523,103.52619934082,154.066360473633,4.62590265274048,0.0,378.230990409851,3.95794034004211,0.0,2.83674836158752,11.0,4.2905216217041,0.0,1.0,0.316319644451141,1.30777072906494,145.21125793457,-0.84398090839386,5.49202013015747,0.0589255653321743,4.0,0.0,-0.0682295933365822,15.4479932785034,0.1,0.0,0.29123842716217,0.115610256791115,4.0,0.0,1.53874456882477,0.0438416190445423,0.0,0.0,2.0,0.425319999456406,0.0,0.0,0.0,0.0,0.0,2437.080078125,0.683680355548859,7.0,0.0,1.82414591312408,0.0,0.0,0.717899978160858,0.0,0.0306891612708569,0.0,2.0,0.0,1.0,258.799072265625,4.0,2.89000010490417,1982.0,690.5087890625,0.154608279466629,6.0,11.6170177459717,54.0,4.0,0.0,25.2622222900391,0.253518551588058,0.0,11.0394811630249,4.0,6.49108362197876,0.861206769943237,2.7260901927948,0.0,0.669432938098907,0.117851130664349,0.363636374473572,7.0,1.00134527683258,4.0,61.9892921447754,7.0,0.16666667163372,34.7812728881836,146.0,25.2622222222222,33.8194770812988,11.0394808004327,8.0,50.3050651550293,1.0,6.49108367626886,1.54588067531586,6.31597709655762,0.0,63.2976188659668,1997.90466308594,1.0,6.53862380981445,0.0,8.83666515350342,67.9626083374023,0.0,0.0,8.72923469543457,11.7669038772583,1.0,2302.00048828125,0.0,30.0,0.321326702833176,1.67081260681152,29.0,3175.60766601562,56.0,0.0,3828.041015625,,0.0,470.043273925781,3968.08642578125,0.0,0.0,0.0,0.0,1.06188428401947,41.076587677002,0.0,16.0068950653076,-0.586754024028778,0.0344698429107666,0.0,0.0,0.22231836616993,226.02033996582,-0.341304391622543,1641.5771484375,11.9884052276611,0.451351463794708,60.8602104187012,0.0,0.143048763275146,1.47233235836029,1.5084,0.0,0.922707974910736,2.91478443145752,1.0,0.0,0.0,420.637420654297,0.571428596973419,0.0,0.0,17.227237701416,1122.31396484375,0.236018195748329,2.0,61.6774101257324,18.8816452026367,9.41939735412598,0.0,0.0,2.51704263687134,7.43011665344238,0.0,6.0,0.0,194.617095947266,2.78579568862915,5.15448951721191,0.0,-519.263061523438,0.595660865306854,3.02801132202148,3.12662506103516,-41.9785652160645,2.01743268966675,0.515380382537842,1.19772231578827,30.0,8.32371044158936,0.0,1.0,0.755622088909149,2.95573782920837,119.739044189453,100.41,0.295939773321152,0.110600642859936,30.0,-319.478973388672,2.22578096389771,0.0,1.22800004482269,2.0,0.763981819152832,5.85798120498657,-25.8275012969971,3.0,0.0,0.0,512.0,0.0,0.0,3.0,-0.369394540786743,10.0,0.0,102.4009,146.0,0.0,2.0,21.767219543457,2.0,3.0,13.578441619873
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,1.0,0.0,2.00380396842957,2.71386790275574,0.5,0.0,0.0,0.0,28.2096347808838,5.33800506591797,0.0,0.0,16.2707004547119,4.13669729232788,0.710064113140106,0.0,50.0399990081787,0.0,0.0,0.0,3.0,3.51580190658569,0.0,0.0,0.34395158290863,0.0,62.7042274475098,-0.118722483515739,1.0,0.0,0.0,0.0,-0.0631359368562698,0.0,0.0,0.0,0.0,0.745722830295563,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.644644141197205,0.0,0.0,1.0,0.0,0.0,24.0100002288818,0.65604841709137,4.0,0.0,0.226449608802795,0.0,0.0,0.635500013828278,1.0,0.0525647662580013,0.0,0.0,1.0,0.0,68.3764343261719,1.0,1.67999994754791,10.0,23.6016368865967,1.69992700471688e-10,0.0,5.47854566574097,1.0,0.0,0.0,4.0,46.7599716186523,0.0,3.0,4.0,4.0,0.749796628952026,0.0,0.0,0.0,0.0,0.333333343267441,1.0,0.0,0.0,1.42282915115356,1.0,0.0,4.35998821258545,10.0,4.0,3.16618514060974,3.0,1.0,2.16618514060974,0.0,4.0,0.0,0.0,0.0,1.16618525981903,80.1797943115234,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,62.993824005127,0.0,3.0,0.261642813682556,0.0,4.0,38.3469696044922,7.0,0.0,15.285120010376,23.7900009155273,0.0,260.134246826172,0.0,0.0,0.0,0.0,0.0,0.097551591694355,3.93962097167969,0.0,14.0499544143677,-0.0246754568070173,-0.0208298843353987,0.0,0.0,-0.00327045749872923,100.756866455078,0.0,111.434829711914,11.9530916213989,0.359905958175659,37.3526382446289,0.0,0.303767889738083,1.48414981365204,0.69598,0.0,0.0,0.0,0.0,0.0,0.0,211.797668457031,0.5,0.0,0.0,2.23167061805725,73.1066436767578,0.194227859377861,0.0,8.38037872314453,16.9699287414551,0.920530200004578,0.0,0.0,0.0,0.333223581314087,0.0,0.0,0.0,111.040802001953,0.0,0.0912870913743973,0.0,-38.3281860351562,0.47959977388382,0.0,0.0,-20.3827095031738,0.0,0.403860241174698,0.0,3.0,0.0,0.0,0.0,0.0,0.0,35.8482437133789,23.79,0.312460422515869,0.416630834341049,3.0,-12.3738126754761,4.61337745782942e-10,0.0,0.319999992847443,3.0,0.805772125720978,3.0,-6.58032274246216,0.0,0.0,0.0,14.0,0.0,0.0,1.0,-0.426043748855591,2.0,0.0,15.81,10.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.80209517478943,0.0,3.09285259246826,4.11467885971069,0.81649661064148,0.0,0.0,0.0,3.2416455745697,7.92974948883057,0.0,0.0,25.0105991363525,7.27513980865479,1.02180147171021,0.0,83.496997833252,0.0,0.0,0.0,3.0,5.42349481582642,0.0,0.0,0.483124136924744,0.231455028057098,0.0,-0.167652815580368,0.0,0.0,0.0,0.0,-0.0443260036408901,1.0,0.25,0.0,0.0,0.377663969993591,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.497195899486542,0.0,0.0,0.0,0.0,0.0,61.0099983215332,0.516875863075256,4.0,0.0,0.179365277290344,0.0,0.0,1.78369998931885,0.0,0.0294718872755766,0.0,0.0,0.0,0.0,65.1835556030273,2.0,1.78999996185303,18.0,22.619873046875,5.99460736339097e-06,0.0,3.71671915054321,2.0,0.0,0.0,5.0,24.2228965759277,0.0,2.25,5.0,4.0,0.605433464050293,0.40824830532074,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,3.16038298606873,0.0,0.0,12.7127532958984,16.0,5.0,5.95173740386963,2.25,0.0,7.90347480773926,0.0,4.0,0.333333343267441,0.40824830532074,0.0,3.95173740386963,209.404479980469,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,2.0,185.763259887695,0.0,4.0,0.248330801725388,0.0,5.0,159.014999389648,10.0,0.0,63.688159942627,0.0,0.0,355.120635986328,0.0,0.0,1.0,0.0,0.0,0.025400809943676,5.88603496551514,0.0,34.9693794250488,-0.0081307040527463,-0.00440725963562727,0.0,0.0,-0.000162440846906975,11.9859285354614,0.0,123.233283996582,11.9985990524292,0.385848432779312,26.2071533203125,0.0,0.313747406005859,1.4552800655365,1.9249,1.0,0.0,0.0,0.0,0.0,0.0,183.553283691406,0.5,0.0,0.0,3.62545728683472,63.6963081359863,0.0,0.0,12.5539646148682,10.4660749435425,1.61742353439331,0.0,0.0,0.163663417100906,1.13646697998047,0.0,1.0,0.0,171.567352294922,0.0,0.375792592763901,0.0,-59.5369720458984,0.572235703468323,0.0,0.0,-15.74107837677,0.0,3.18158578872681,0.0,4.0,0.0,0.0,0.0,0.0,0.0,60.9271049499512,0.0,0.114273779094219,0.187073335051537,4.0,-21.1428070068359,2.46658837568248e-05,0.0,1.68900001049042,4.0,1.0,3.32192802429199,-5.58998155593872,1.0,0.0,0.0,19.0,0.0,0.0,1.0,-0.180390506982803,2.0,0.0,25.19,16.0,0.0,0.0,4.28445720672607,0.0,1.0,2.27005553245544
-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%29,6.25553274154663,0.0,,,4.85859775543213,0.0,3.76564860343933,0.0,,9.9207592010498,0.0,2.46063017845154,29.1082000732422,,,1.0,206.161997795105,1.74958980083466,5.0,0.952015101909637,8.0,3.41176962852478,0.0,0.0,,0.413168996572495,,,1.31037068367004,0.0,0.0,0.0,,5.69378614425659,0.133333333333333,1.0,0.0328403674066067,,0.0,0.0,0.0,0.0,0.0,0.0,4.0,,0.0,0.0,0.0,0.0,1.0,302.070007324219,,8.0,0.0,,10.0,1.0,0.392899990081787,0.0,,0.0,1.0,0.0,0.0,,0.0,1.46000003814697,310.0,,,2.0,,16.0,2.0,0.0,10.5155553817749,,0.0,4.24489784240723,2.0,2.34319519996643,,1.12200844287872,0.0,0.0,0.0,0.5,3.0,0.25,1.0,,3.0,0.0,23.5311241149902,72.0,10.5155555555556,20.775426864624,4.24489795918367,2.0,30.74365234375,2.0,2.34319526627219,0.0,2.28916168212891,0.0,21.5993919372559,801.843811035156,2.0,0.0,0.0,2.90863704681396,20.5513858795166,5.0,0.0,0.0,3.23302745819092,0.0,928.041931152344,0.200000002980232,15.0,,0.0,14.0,1258.33752441406,21.0,0.0,872.698608398438,,0.0,,741.372985839844,0.0,0.0,0.235702261328697,0.0,0.354995012283325,13.7644491195679,0.321975260972977,31.9720726013184,-0.179683208465576,-0.0371492840349674,2.0,0.435857951641083,0.132507562637329,,-0.112590871751308,,11.9989995956421,,,0.0,,,2.2471,0.0,0.5,0.666666686534882,0.0,0.0,2.0,,1.0,0.0,0.0,7.83586072921753,,,2.0,25.5935516357422,,4.8716835975647,0.0,1.0,0.765248000621796,3.80042028427124,0.5,1.0,1.0,,1.03887152671814,2.74217414855957,0.142857149243355,,,0.891359627246857,1.9956511259079,,1.02717709541321,0.154370412230492,0.581731975078583,15.0,2.52506470680237,0.0,0.0,0.307600766420364,0.0,,126.84,0.277895539999008,,15.0,,,0.0,1.60199999809265,0.0,,4.80735492706299,,2.0,0.159020692110062,2.0,181.0,0.159856364130974,0.137766435742378,0.0,-0.333191871643066,7.0,0.0,51.0484,72.0,0.0,0.0,10.1293916702271,0.0,2.0,6.66470384597778
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,3.43006896972656,1.0,4.05699443817139,6.68824291229248,2.81349611282349,0.0,1.99955224990845,0.0,3.83784985542297,7.8891978263855,1.0,1.20977282524109,41.1491012573242,18.6366386413574,2.53178691864014,0.0,114.082997322083,0.469913214445114,6.0,0.176776692271233,5.0,4.79683923721313,0.0,0.0,0.253498077392578,0.142258897423744,33.0334854125977,-0.212664976716042,3.96540641784668,0.0,1.0,0.0,-0.0384144969284534,4.29827976226807,0.111111111111111,0.0,0.0196418557316065,0.413690388202667,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.124328434467316,0.0,0.0,0.0,0.0,0.0,252.020004272461,0.746501922607422,8.0,0.0,0.626256465911865,6.0,0.0,-0.291900008916855,0.0,0.0539235919713974,0.0,0.0,0.0,0.0,87.290771484375,0.0,2.00999999046326,86.0,73.2301025390625,0.0148711642250419,0.0,6.3054518699646,10.0,0.0,0.0,7.11111116409302,5.13670444488525,0.0,3.23966932296753,2.0,1.70414197444916,0.819215834140778,0.402368932962418,0.0,0.0,0.0,0.400000005960464,2.0,0.117851130664349,0.0,10.9267778396606,2.0,0.0,10.1344566345215,40.0,7.11111111111111,9.8303689956665,3.2396694214876,1.0,11.9965543746948,1.0,1.70414201183432,0.0,1.06903564929962,0.0,11.5500202178955,405.733917236328,0.0,1.01626551151276,0.0,1.40829122066498,5.66446256637573,6.0,0.0,0.81649661064148,1.30473780632019,0.0,434.580871582031,0.0,9.0,0.378542900085449,0.0,9.0,524.978576660156,18.0,0.0,423.533020019531,35.25,0.0,308.921325683594,171.696548461914,0.0,0.0,0.0,0.0,0.170042678713799,11.0948629379272,0.0833333358168602,15.9949169158936,-0.089079923927784,-0.0266305580735207,2.0,0.142258897423744,0.0456021428108215,168.585021972656,-0.0151315554976463,286.873229980469,11.9935121536255,0.441985070705414,31.5754528045654,0.0,0.20493945479393,1.08293700218201,1.2774,0.0,0.0,0.0,0.0,0.0,4.0,255.269912719727,0.666666686534882,0.0,0.0,5.29499959945679,214.151412963867,0.0966019108891487,0.0,20.2231369018555,18.439432144165,2.72839784622192,0.0,0.0,0.291233360767365,1.74195027351379,0.0,0.0,0.0,86.6848831176758,0.317625373601913,1.13892531394958,0.0,-72.721809387207,0.516623556613922,0.233439296483994,0.666426181793213,-13.136022567749,0.342146188020706,0.0852056071162224,0.0970777943730354,9.0,1.0,0.0,0.0,0.0292277447879314,0.0,29.64231300354,35.25,0.092901661992073,0.148024991154671,9.0,-24.8675727844238,0.0994619578123093,0.0,0.564000010490417,0.0,0.903398096561432,4.16992521286011,-4.49192571640015,1.0,0.0,1.0,67.0,0.0277777779847383,0.027377737686038,0.0,-0.347105711698532,4.0,0.0,37.4064,40.0,0.0,0.0,6.69023466110229,0.0,1.0,4.3425350189209
-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%2C1-6H2,7.71707439422607,0.0,6.83980464935303,13.8398056030273,6.96276092529297,0.0,5.47600698471069,0.0,0.445618450641632,9.36915683746338,0.0,3.37944531440735,66.2901000976562,92.7588119506836,6.37935352325439,0.0,288.134994506836,2.75789952278137,6.0,2.01971244812012,8.0,4.46432781219482,2.0,0.0,0.361738532781601,0.469574272632599,323.977813720703,-1.23915207386017,3.1143274307251,0.0,0.0,0.0,-0.131662681698799,5.66964483261108,0.428571428571429,0.0,0.0670820400118828,0.110938206315041,0.0,0.0,0.0,0.0,0.0,0.75,0.0,0.467023015022278,0.0,3.0,0.0,0.0,0.0,1101.11999511719,0.638261437416077,9.0,6.0,2.18639421463013,6.0,0.0,-4.54199981689453,0.0,0.0794408470392227,0.0,0.0,0.0,3.0,219.548217773438,0.0,1.12999999523163,900.0,752.072570800781,0.0448451042175293,0.0,27.3259429931641,33.0,0.0,0.0,19.0476188659668,3.20994448661804,0.0,9.90397834777832,5.0,5.0,0.620600700378418,1.0,0.0,0.0,0.0,0.375,12.0,0.25,6.0,51.8379669189453,12.0,0.0,27.8067417144775,96.0,19.047619047619,25.485330581665,9.9039780521262,12.0,33.5606880187988,6.0,5.0,0.0,2.99156379699707,0.0,40.4749946594238,1059.05322265625,6.0,0.0,0.0,4.75431346893311,44.124927520752,6.0,1.5,0.0,5.24791097640991,0.0,1208.64697265625,3.57165241241455,21.0,0.460942417383194,0.0,21.0,1604.90612792969,39.0,0.0,1774.32666015625,169.770004272461,0.0,262.518981933594,1661.34313964844,0.0,0.0,0.0,0.0,0.991718888282776,29.5777263641357,0.0680413842201233,16.000804901123,-0.926437079906464,1.17777860164642,3.0,0.117851130664349,-1.50678479671478,162.179809570312,1.42716073989868,2009.07189941406,11.9962682723999,0.537278354167938,123.811546325684,0.0,0.120659358799458,1.55538105964661,-4.0104,0.0,2.15380930900574,0.0,0.0,0.0,0.0,374.338317871094,0.600000023841858,6.0,0.0,11.1092042922974,1282.31323242188,0.552394866943359,1.0,39.2542724609375,46.5918006896973,5.80719423294067,0.0,0.0,0.923900723457336,3.70344209671021,0.0,0.0,0.0,212.158493041992,0.913540661334991,2.47279214859009,0.0,-726.758728027344,0.551079750061035,0.838237881660461,1.28122961521149,-77.2197418212891,0.703374028205872,20.6297645568848,0.443738043308258,21.0,1.5,0.0,0.0,0.247279226779938,0.0,124.430274963379,169.77,0.215169817209244,0.0621478781104088,21.0,-426.241668701172,0.620647549629211,0.0,-3.11100006103516,0.0,0.447605133056641,5.39231729507446,-45.2891311645508,9.0,0.0,6.0,267.0,0.0111803403124213,0.0149999996647239,0.0,-0.403920739889145,7.0,0.0,69.7788,96.0,0.0,0.0,15.8280630111694,0.0,9.0,10.1416206359863
-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%29,8.74923896789551,0.0,11.4685297012329,15.8957777023315,6.34143400192261,0.0,4.92477178573608,0.0,4.76974534988403,9.48136520385742,0.0,4.02929449081421,83.5300979614258,109.195175170898,3.43408131599426,0.0,254.183994293213,2.28259062767029,6.0,1.55467653274536,12.0,4.72460412979126,0.0,0.0,0.315765827894211,0.548010885715485,118.884399414062,-0.496426999568939,5.61419296264648,0.0,2.0,0.0,-0.0503717251121998,12.8350505828857,0.142857142857143,0.0,0.0152145158499479,0.221474170684814,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.305124133825302,0.0,0.0,0.0,0.0,0.0,916.049987792969,0.684234142303467,18.0,1.0,1.07570958137512,6.0,0.0,0.81690001487732,0.0,0.0498022437095642,0.0,0.0,0.0,0.0,235.744323730469,1.0,2.55999994277954,951.0,370.622283935547,0.0624799281358719,2.0,17.1587409973145,26.0,1.0,0.0,16.3718814849854,4.03038549423218,0.0,7.85204076766968,4.0,5.37890625,0.747806251049042,1.50754058361053,0.0,0.0,0.0,0.5,5.0,0.117851130664349,0.0,54.184642791748,5.0,0.0,22.6289024353027,98.0,16.3718820861678,22.6889133453369,7.85204081632653,5.0,31.04541015625,2.0,5.37890625,0.0833333358168602,2.44462609291077,0.0,29.2115936279297,1182.14709472656,2.0,2.57361125946045,0.0,3.30553245544434,23.8792247772217,6.0,0.965489387512207,2.53430151939392,4.32414865493774,0.0,1322.13305664062,0.0,21.0,0.216037333011627,0.0,20.0,1709.84033203125,35.0,0.0,1574.400390625,74.0500030517578,0.0,468.088775634766,1222.34228515625,0.0,0.0,0.0,0.0,0.322217762470245,19.3361053466797,0.151374712586403,16.0060291290283,-0.109046876430511,-0.0912425741553307,2.0,0.302046418190002,0.0260024257004261,216.281021118164,0.0210224129259586,922.801940917969,11.9884796142578,0.505952417850494,58.7994346618652,2.0,0.291112065315247,1.29984271526337,3.1476,0.0,0.090909093618393,0.0,0.0,0.0,4.0,401.627105712891,1.0,1.0,0.0,11.2913408279419,631.412658691406,0.202538058161736,0.0,41.3058967590332,29.2325820922852,6.13155937194824,0.0,0.0,0.708948850631714,4.40067672729492,0.0,4.0,1.0,185.346069335938,0.785671353340149,2.57810139656067,0.0,-291.389343261719,0.488766133785248,0.817220211029053,1.63689124584198,-29.5668506622314,1.06548058986664,0.667325615882874,0.456870913505554,21.0,3.53414916992188,0.0,0.0,0.234230920672417,0.0,108.793167114258,74.05,0.282760590314865,0.139373287558556,21.0,-171.037719726562,0.993167042732239,0.0,1.78699994087219,2.0,0.797461926937103,5.32192802429199,-17.3549480438232,3.0,0.0,2.0,391.0,0.0518340393900871,0.0709469616413116,3.0,-0.36407682299614,11.0,0.0,80.8015,98.0,0.0,1.0,14.5351696014404,0.0,3.0,9.5417137145996
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,5.48407554626465,0.0,9.46860885620117,15.363787651062,3.74740028381348,0.0,2.18436026573181,0.0,0.588624238967896,7.60018920898438,0.0,1.41957592964172,54.0806999206543,114.486488342285,5.08107614517212,0.0,200.155995368958,0.915403425693512,0.0,0.584787964820862,14.0,3.14563846588135,2.0,0.0,0.143660083413124,0.141421362757683,0.0,-0.12643601000309,17.1586456298828,0.0,2.0,0.0,-0.0153031218796968,0.0,0.8,0.0,0.0,0.188587740063667,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.513013303279877,0.0,0.0,0.0,0.0,0.0,1609.03002929688,0.856339931488037,3.0,0.0,0.753669321537018,0.0,0.0,-2.82859992980957,0.0,0.0246545020490885,0.0,0.0,0.0,1.0,296.448333740234,0.0,2.55999994277954,656.0,260.90576171875,0.0529883876442909,2.0,8.534912109375,14.0,1.0,0.0,16.0,0.994231760501862,0.0,13.0666666030884,16.0,13.0,0.523960411548615,0.288675129413605,0.0,0.0,0.0,0.5,3.0,0.0,11.0,59.9556541442871,3.0,0.0,17.4944458007812,60.0,16.0,16.2458248138428,13.0666666666667,1.0,16.0520210266113,0.0,13.0,0.0769230797886848,0.492799282073975,0.0,14.9965543746948,732.109069824219,0.0,4.00271654129028,0.0,0.348461717367172,12.6644620895386,0.0,0.0,0.0,0.246399641036987,0.0,717.381164550781,1.0,15.0,0.33071768283844,0.0,16.0,705.705749511719,44.0,0.0,646.311584472656,32.6699981689453,0.0,588.371215820312,574.810729980469,0.0,0.0,0.0,0.0,0.0618683211505413,32.2277946472168,0.0,16.0168190002441,-0.0366798937320709,0.0339780114591122,0.0,0.0,-0.0256960652768612,419.320281982422,-0.00233474373817444,517.828674316406,11.9989995956421,0.525084257125854,23.5099143981934,1.0,0.212220445275307,1.5772659778595,4.5205,0.0,0.0,0.0,10.0,0.0,0.0,503.845764160156,1.0,0.0,0.0,11.080849647522,443.437347412109,0.0,0.0,44.5522041320801,14.5059986114502,6.85312223434448,0.0,0.0,0.157735019922256,4.6448860168457,0.0,0.0,0.0,84.5254592895508,0.111535504460335,2.97465872764587,0.0,-74.3913116455078,0.539168477058411,0.0788675099611282,1.8688896894455,-9.00391674041748,1.19650459289551,8.00097751617432,0.757668137550354,15.0,0.0,0.0,0.0,0.473252266645432,0.0,49.7323455810547,32.67,0.173610404133797,0.0510710850358009,15.0,-43.769702911377,0.814102292060852,0.0,5.6269998550415,12.0,1.0,5.0,-5.2976450920105,12.0,0.0,0.0,319.0,0.0,0.0,0.0,-0.275305271148682,13.0,0.0,70.269,60.0,0.0,0.0,12.0626316070557,0.0,12.0,7.80806064605713
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.0,0.0,1.37453126907349,2.48567771911621,0.5,0.0,0.0,0.0,0.298971027135849,6.81075191497803,0.0,0.0,20.6555995941162,4.68489646911621,0.715868830680847,0.0,94.9279975891113,0.0,0.0,0.0,3.0,5.09803342819214,0.0,0.0,0.609490990638733,0.0,0.0,-0.209224656224251,1.0,0.0,0.0,0.0,-0.104612328112125,0.0,0.333333333333333,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.500000357627869,0.0,0.0,0.0,0.0,0.0,37.0200004577637,0.390509039163589,0.0,0.0,0.134053036570549,0.0,0.0,1.51180005073547,0.0,0.0204432867467403,0.0,0.0,0.0,0.0,22.1324520111084,0.0,1.46000003814697,10.0,7.59757661819458,0.159022018313408,2.0,1.15864169597626,1.0,0.0,0.0,4.0,36.3754539489746,0.0,3.0,4.0,4.0,0.602510631084442,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,2.0,1.81027221679688,0.0,0.0,19.4255065917969,10.0,4.0,6.90347480773926,3.0,0.0,5.90347480773926,0.0,4.0,0.0,0.0,0.0,8.71275329589844,144.702377319336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,115.754745483398,0.0,3.0,0.287997454404831,0.0,4.0,69.4671401977539,8.0,0.0,26.0635776519775,0.0,0.0,238.067016601562,0.0,0.0,2.0,0.0,0.0,0.0995760634541512,5.21282815933228,0.0,34.9701538085938,-0.0248940158635378,-0.0497880317270756,0.0,0.0,0.0248940158635378,-52.1323738098145,0.0,81.7230911254883,11.998706817627,0.805223643779755,29.7716159820557,0.0,0.164735391736031,1.81992161273956,1.464,2.0,0.0,0.0,0.0,0.0,0.0,92.9673156738281,0.5,0.0,0.0,3.68200039863586,31.9136066436768,0.0,0.0,10.5471715927124,4.86687231063843,2.10356736183167,0.0,0.0,0.0,1.13389337062836,0.0,0.0,0.0,145.099685668945,0.0,0.642857134342194,0.0,-49.8094863891602,0.51469761133194,0.0,0.0,-24.9047431945801,0.0,2.28553915023804,0.0,3.0,0.0,0.0,0.0,0.0,0.0,34.5434494018555,0.0,0.110870480537415,0.198054999113083,3.0,-11.8579959869385,0.395277500152588,0.0,1.74000000953674,2.0,1.0,3.0,-5.92899799346924,1.0,0.0,0.0,14.0,0.0,0.0,0.0,-0.214484810829163,2.0,0.0,21.44,10.0,0.0,0.0,3.41421365737915,0.0,1.0,1.91421353816986
-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%2C1-3H3,8.05367279052734,1.0,6.9424991607666,10.8284091949463,7.05027866363525,0.0,5.84164619445801,0.0,1.07771444320679,11.2730703353882,0.0,4.27511739730835,63.5586013793945,61.3759956359863,2.84158515930176,0.0,236.137993812561,2.70922517776489,0.0,1.80700981616974,8.0,5.10836315155029,0.0,0.0,0.343340933322906,0.7866490483284,200.797088623047,-0.602982759475708,0.0,0.0,3.0,0.0,-0.0900825709104538,3.63971734046936,0.0,0.0,0.244888201355934,0.198576733469963,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.327013581991196,0.0,0.0,0.0,0.0,0.0,783.049987792969,0.656659066677094,13.0,2.0,1.15323889255524,0.0,0.0,-0.0286999996751547,0.0,0.0490205548703671,0.0,2.0,0.0,0.0,189.500610351562,2.0,2.33999991416931,526.0,332.805084228516,0.0964430198073387,3.0,14.1464958190918,35.0,2.0,0.0,14.4099721908569,3.17824482917786,0.0,5.17479181289673,2.0,2.28435444831848,0.723755717277527,1.69714093208313,0.0,0.0,0.0,0.5,5.0,0.738833427429199,0.0,29.9454612731934,5.0,0.0,21.8723449707031,96.0,14.409972299169,20.9925518035889,5.17479191438763,5.0,32.763298034668,2.0,2.28435455086258,0.766309440135956,4.52908420562744,0.0,39.9813804626465,1243.77893066406,2.0,0.825481832027435,0.0,7.65756464004517,39.9677352905273,0.0,0.0,8.84905338287354,11.6955518722534,0.0,1501.87438964844,0.0,19.0,0.262419462203979,0.0,18.0,2234.20458984375,32.0,0.0,2443.60107421875,,0.0,336.402069091797,1904.44226074219,0.0,0.0,0.0,0.0,0.534853518009186,19.1368980407715,0.0925925895571709,15.9989309310913,-0.163181290030479,0.0398467965424061,0.0,0.35532808303833,-0.401315569877625,168.314254760742,0.380061894655228,943.440795898438,11.8900003433228,0.476851344108582,74.7260818481445,0.0,0.230853140354156,1.2646244764328,1.721,0.0,1.6836930513382,0.737787961959839,1.0,0.0,0.0,352.756713867188,1.0,2.0,0.0,10.3512229919434,619.518981933594,0.373785197734833,1.0,36.2251014709473,26.3338012695312,5.64225053787231,0.0,0.0,1.85788643360138,4.55693292617798,0.0,7.0,0.0,184.442459106445,2.5028281211853,3.51713538169861,0.0,-323.921844482422,0.460759550333023,3.23729252815247,2.30671811103821,-48.3922805786133,1.48100566864014,0.000823689973913133,0.76691722869873,19.0,16.5081443786621,0.0,0.0,0.430223941802979,0.0,99.0823287963867,83.83,0.203970283269882,0.125235885381699,19.0,-174.010543823242,1.04432439804077,0.0,2.54999995231628,0.0,0.626214802265167,5.16992521286011,-25.9962921142578,0.0,0.0,2.0,217.0,0.0352668538689613,0.113163016736507,1.0,-0.348990678787231,7.0,0.0,62.7916,96.0,0.0,4.0,13.6103658676147,1.0,0.0,8.35794830322266
-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,8.53448677062988,0.0,8.71981239318848,11.8617744445801,7.78956651687622,0.0,6.83024263381958,0.0,0.831648468971252,10.2746238708496,0.0,5.66599321365356,72.5397033691406,39.2609519958496,3.14190125465393,0.0,248.148993492126,3.65047097206116,12.0,2.53844237327576,8.0,5.21570014953613,0.0,0.0,0.449281543493271,0.556400775909424,212.083557128906,-0.841252148151398,3.81983685493469,0.0,0.0,0.0,-0.118575140833855,14.0497217178345,0.0,0.0,0.135983243584633,0.192016020417213,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.403791189193726,0.0,0.0,0.0,0.0,0.0,499.049987792969,0.550718486309052,19.0,3.0,1.03118658065796,12.0,0.0,-0.192499995231628,0.0,0.0580223686993122,0.0,0.0,0.0,0.0,118.732788085938,0.0,2.45000004768372,592.0,222.319885253906,5.12134920427343e-06,0.0,12.5094003677368,38.0,2.0,3.0,13.9591836929321,6.44724178314209,0.0,5.080078125,0.0,2.08601188659668,0.851939380168915,1.54314255714417,0.0,0.0,0.0,0.5,5.0,0.656827688217163,0.0,27.3975105285645,5.0,0.0,22.8723449707031,106.0,13.9591836734694,22.6604595184326,5.080078125,2.0,35.3209190368652,3.0,2.08601177003169,0.0,4.3491005897522,0.0,44.0879402160645,1242.82580566406,3.0,0.0,0.0,7.69994640350342,43.3010635375977,12.0,0.0,0.0,12.7544097900391,0.0,1529.08776855469,0.0,21.0,0.264876157045364,0.0,19.0,2303.86108398438,27.0,0.0,2518.5166015625,94.8300018310547,0.0,252.239776611328,2031.42248535156,0.0,0.0,0.0,0.0,0.436901986598969,10.6616563796997,0.16573129594326,15.9999971389771,-0.0839909091591835,0.00445620203390718,7.0,0.453905135393143,-0.101228602230549,47.0995330810547,-0.2495988458395,869.417053222656,11.9961957931519,0.50324285030365,81.9983444213867,0.0,0.301339030265808,1.42489743232727,1.5788,0.0,2.20988535881042,0.0,0.0,0.0,5.0,255.711441040039,1.0,0.0,0.0,9.54488849639893,478.804016113281,0.456758350133896,0.0,33.9843444824219,26.94114112854,5.48376941680908,0.0,0.0,1.24713397026062,4.21725702285767,0.0,2.0,0.0,208.611907958984,1.77001464366913,3.12944197654724,0.0,-390.613006591797,0.51786345243454,2.27784895896912,2.24394965171814,-55.0572052001953,1.55480360984802,0.0370562486350536,0.855168044567108,21.0,17.2629127502441,0.0,0.0,0.491572797298431,0.0,96.863380432129,94.83,0.198165521025658,0.116388998925686,21.0,-181.370742797852,6.07482870691456e-05,0.0,0.976000010967255,0.0,0.543241679668427,5.24792766571045,-25.5643463134766,0.0,0.0,3.0,250.0,0.0614449754357338,0.116451077163219,0.0,-0.381653249263763,7.0,0.0,64.7434,106.0,0.0,4.0,13.7316865921021,0.0,0.0,9.01974487304688
-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%29,6.68555355072021,0.0,7.52376842498779,10.4910106658936,6.15541410446167,0.0,5.16485643386841,0.0,4.21814680099487,10.1422071456909,0.0,4.26659250259399,62.4096984863281,35.2202224731445,2.86892008781433,0.0,188.148996353149,2.91870903968811,10.0,2.08540463447571,7.0,5.75915718078613,0.0,0.0,0.330725699663162,0.431473314762115,70.862548828125,-0.381428778171539,4.20685720443726,0.0,1.0,0.0,-0.0465104840695858,9.65257549285889,0.0,1.0,0.113039240241051,0.241165667772293,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0760359391570091,0.0,1.0,0.0,2.0,0.0,519.039978027344,0.669274270534515,14.0,0.0,0.77187979221344,15.0,0.0,-0.172900006175041,0.0,0.0484327897429466,0.0,0.0,0.0,1.0,131.599700927734,1.0,2.23000001907349,324.0,151.775054931641,0.00937202572822571,0.0,9.52336025238037,25.0,0.0,0.0,10.1730108261108,7.40123796463013,0.0,3.78559994697571,0.0,1.55555558204651,0.793193876743317,1.00306725502014,0.0,0.0,0.0,0.428571432828903,2.0,0.393802672624588,0.0,22.6069221496582,3.0,0.0,16.4399528503418,84.0,10.1730103806228,18.3294811248779,3.7856,4.0,27.2432613372803,2.0,1.55555555555556,0.0,2.9106605052948,0.0,26.9942226409912,1030.96740722656,2.0,1.04397451877594,0.0,4.71656513214111,19.5232849121094,11.0,0.25,1.67081260681152,6.74198770523071,0.0,1246.34375,0.63245552778244,17.0,0.273464620113373,0.0,15.0,1836.91455078125,25.0,0.0,1711.94055175781,52.0099983215332,0.0,372.567749023438,1171.33422851562,0.0,0.0,0.078567422926426,0.0,0.212104231119156,14.8920698165894,0.39694020152092,14.0060968399048,-0.165794491767883,0.0952870771288872,2.0,0.666987478733063,-0.0541943870484829,150.122711181641,0.0285146664828062,511.411956787109,11.8500003814697,0.492169857025146,42.1007232666016,0.0,0.287872523069382,1.10381150245667,1.5341,0.0,0.0,0.0,0.0,0.0,5.0,296.776519775391,0.75,0.0,0.0,8.28117847442627,342.274871826172,0.15980538725853,2.0,30.4279308319092,21.4765663146973,4.74225807189941,0.0,0.0,1.03717517852783,3.56240057945251,0.577350258827209,1.0,1.0,146.653793334961,1.38907468318939,2.7032482624054,0.5,-169.137084960938,0.535605728626251,1.59772276878357,1.87449431419373,-20.6241588592529,1.25759768486023,0.0298944097012281,0.696886301040649,17.0,5.29611921310425,0.0,0.0,0.403339833021164,0.0,65.0307388305664,57.46,0.158499091863632,0.164234414696693,17.0,-75.0005111694336,0.09832201898098,0.0,1.74300003051758,0.0,0.840194642543793,4.90689039230347,-9.14537715911865,0.0,0.0279508493840694,2.0,182.0,0.114389039576054,0.155846387147903,0.0,-0.278246968984604,6.0,0.0,58.4254,84.0,0.0,1.0,10.4138488769531,0.0,0.0,7.2708568572998
-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%2C1-3H3,8.66006851196289,1.0,10.2536363601685,16.2092418670654,6.61106395721436,0.0,5.00257158279419,0.0,0.432468146085739,10.583517074585,0.0,4.16076517105103,93.3411026000977,148.074264526367,4.58284187316895,0.0,262.206994056702,2.60735750198364,12.0,1.81965374946594,11.0,4.75959014892578,0.0,0.0,0.204030156135559,0.67165869474411,36.5636558532715,-0.308586955070496,15.0166501998901,0.0,3.0,0.0,-0.0237909313291311,11.0710687637329,0.318181818181818,0.0,0.0288675129413605,0.230522707104683,8.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.448133260011673,0.0,1.0,0.0,0.0,0.0,1605.0400390625,0.795969843864441,7.0,0.0,1.20387053489685,12.0,0.0,0.238000005483627,0.0,0.0421650223433971,0.0,0.0,0.0,2.0,293.661346435547,2.0,2.89000010490417,1004.0,444.150329589844,0.0846901908516884,3.0,15.5561647415161,27.0,0.0,0.0,17.3553714752197,4.28039646148682,0.0,9.20918369293213,7.0,5.9504132270813,0.833942949771881,1.14982986450195,0.0,0.0,0.0,0.454545468091965,3.0,0.0833333358168602,3.0,67.3577728271484,3.0,0.0,22.8544330596924,100.0,17.3553719008264,23.9936656951904,9.20918367346939,3.0,30.0212841033936,1.0,5.9504132231405,0.481411129236221,2.10918354988098,0.0,29.1874694824219,1287.078125,1.0,5.57715082168579,0.0,2.78713035583496,25.8277587890625,12.0,0.0,1.59398782253265,3.64454054832458,0.0,1434.05639648438,0.63245552778244,22.0,0.28273019194603,0.0,21.0,1836.19482421875,44.0,0.0,1812.16625976562,,0.0,570.836791992188,1623.35498046875,0.0,0.0,0.0,0.0,0.400459736585617,32.3397598266602,0.185395404696465,15.9949207305908,-0.269580870866776,0.0625398606061935,3.0,0.176776692271233,0.0527611821889877,359.544403076172,-0.10362783819437,918.667358398438,11.9883184432983,0.408792316913605,40.0616760253906,0.0,0.224434718489647,1.26611304283142,1.2413,0.0,0.0,0.0,0.0,0.0,8.0,483.472412109375,0.833333313465118,0.0,0.0,12.99001121521,731.231506347656,0.0601969510316849,1.0,49.3582382202148,25.6110534667969,7.1244912147522,0.0,0.0,0.956827700138092,5.26084232330322,0.0,0.0,0.0,123.928009033203,1.01747334003448,3.32289505004883,0.0,-187.435852050781,0.409187465906143,1.16747057437897,2.08745241165161,-14.4506225585938,1.49697196483612,0.0566440001130104,0.818955838680267,22.0,0.793700516223907,0.0,1.0,0.490683525800705,0.0,75.27392578125,29.8,0.109253264963627,0.0719977170228958,22.0,-113.848609924316,1.37276375293732,0.0,1.04499995708466,2.0,0.939803063869476,5.39231729507446,-8.77731418609619,7.0,0.0,0.0,377.0,0.0526229776442051,0.0420931950211525,0.0,-0.348741561174393,10.0,0.0,88.0927,100.0,0.0,1.0,15.0791397094727,0.0,7.0,10.1858720779419
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,7.11872529983521,0.0,7.65751695632935,10.1148319244385,5.54565334320068,0.0,4.6497368812561,0.0,0.216680318117142,11.2343273162842,0.0,3.41102242469788,78.3361968994141,41.8011360168457,1.38065207004547,0.0,285.943992614746,2.17979550361633,12.0,1.25863134860992,9.0,6.36515235900879,0.0,0.0,0.689757466316223,0.849628865718842,0.0,-0.494647353887558,4.93842363357544,0.0,0.0,0.0,-0.0767369121313095,14.9440269470215,0.0588235294117647,0.0,0.115324452519417,0.181747555732727,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.529919445514679,0.0,0.0,0.0,0.0,0.0,289.040008544922,0.310242503881454,12.0,0.0,0.222484916448593,12.0,0.0,3.89039993286133,0.0,0.0201664734631777,0.0,0.0,0.0,0.0,63.0662994384766,0.0,2.33999991416931,426.0,45.226879119873,0.106443993747234,0.0,4.09945392608643,24.0,0.0,0.0,12.4567470550537,12.7533378601074,0.0,5.10416650772095,0.0,2.83111119270325,0.752122461795807,1.32092034816742,0.0,0.0,0.0,0.444444447755814,0.0,0.248005643486977,0.0,20.3034286499023,0.0,0.0,46.8510131835938,82.0,12.4567474048443,24.8069496154785,5.10416666666667,0.0,39.613899230957,0.0,2.83111111111111,0.0,2.625896692276,0.0,43.5173721313477,1299.10607910156,0.0,0.0,0.0,4.19573211669922,51.0394058227539,12.0,0.0,0.0,5.75650215148926,0.0,1502.29272460938,0.0,17.0,0.136497780680656,0.0,16.0,2054.67749023438,22.0,0.0,1999.25866699219,0.0,0.0,450.866546630859,1526.74694824219,0.0,4.0,0.0,0.0,0.103662103414536,8.23924160003662,0.136082768440247,34.9720077514648,-0.0264039076864719,-0.00393617665395141,6.0,0.350732952356339,-0.0354336723685265,-171.110610961914,0.0132399303838611,323.330963134766,11.9985237121582,0.528802871704102,43.6904983520508,0.0,0.317793667316437,1.56054675579071,5.9672,4.0,0.0,0.0,0.0,0.0,6.0,139.877975463867,0.800000011920929,0.0,0.0,10.9996757507324,100.311012268066,0.0,0.0,33.8407592773438,9.09238815307617,5.99385452270508,0.0,0.0,1.40934145450592,4.93560838699341,0.0,0.0,0.0,310.988586425781,2.02224636077881,3.24804782867432,0.0,-223.019943237305,0.501824378967285,2.41060519218445,2.43640160560608,-34.5981101989746,1.46829330921173,15.1352119445801,0.845043420791626,17.0,5.8963303565979,0.0,0.0,0.419675558805466,0.0,140.21435546875,0.0,0.129345774650574,0.114832863211632,17.0,-100.552238464355,1.07666301727295,0.0,3.69400000572205,0.0,1.0,5.0,-15.5991296768188,1.0,0.0,0.0,226.0,0.0481125228106976,0.133165210485458,0.0,-0.176467657089233,8.0,0.0,71.918,82.0,0.0,2.0,11.7067422866821,0.0,1.0,7.57538747787476
-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%2C1-2H3,10.8681240081787,2.0,7.99757719039917,13.7805948257446,10.0932712554932,0.0,7.70803689956665,0.0,0.0,10.5963487625122,0.0,5.21671295166016,88.6892013549805,131.346755981445,3.5508143901825,0.0,326.198991775513,3.9629693031311,0.0,2.98981118202209,9.0,4.87631988525391,0.0,1.0,0.264148861169815,1.14418661594391,155.154037475586,-0.660906434059143,6.79064464569092,0.0456435456871986,2.0,0.0,-0.0621770769357681,17.0301761627197,0.037037037037037,0.0,0.329530596733093,0.156761556863785,2.0,0.0,2.16097092628479,0.0398821197450161,0.0,0.0,4.0,0.510540723800659,0.0,0.0,0.0,0.0,0.0,2104.07006835938,0.735851168632507,5.0,2.0,1.84111618995667,0.0,0.0,-0.278400003910065,0.0,0.0414062514901161,0.0,3.0,0.0,1.0,284.545593261719,2.0,2.67000007629395,1297.0,711.939514160156,0.161981612443924,6.0,16.0113468170166,46.0,2.0,0.0,19.7530860900879,4.8036847114563,0.0,7.93499994277954,2.0,3.70408153533936,0.653993666172028,2.11449432373047,0.0,0.200000002980232,0.117851130664349,0.333333343267441,6.0,0.97556185722351,6.0,54.1762657165527,6.0,0.16666667163372,30.0068016052246,134.0,19.7530864197531,30.1552925109863,7.935,7.0,45.8666915893555,3.0,3.70408163265306,0.200000002980232,6.14030265808105,0.0,55.0207138061523,1758.13452148438,3.0,3.2093026638031,0.0,9.12922191619873,53.9104270935059,0.0,0.0,3.49456715583801,10.1778497695923,0.0,2092.56127929688,0.0,27.0,0.257667720317841,0.63245552778244,25.0,3021.44165039062,50.0,0.0,3135.76635742188,96.3000030517578,0.0,466.689239501953,3042.1279296875,0.0,0.0,0.19245009124279,0.0,0.842974901199341,35.0581741333008,0.383276641368866,16.0066509246826,-0.427885949611664,-0.00616595475003123,0.0,0.594116032123566,0.0275149717926979,293.324890136719,0.0242754928767681,1555.86596679688,11.9884386062622,0.403474777936935,64.41259765625,0.0,0.185263007879257,1.46465218067169,0.317300000000001,0.0,1.28049027919769,1.90000247955322,1.0,0.0,0.0,457.584106445312,0.5,2.0,0.0,14.6040258407593,1144.8857421875,0.249506652355194,3.0,54.2618255615234,25.7482013702393,8.69950199127197,0.0,0.0,2.67461323738098,7.0288348197937,0.0,4.0,0.0,164.259201049805,3.43654584884644,5.58913707733154,0.0,-410.980224609375,0.550636649131775,3.42996501922607,3.85256600379944,-38.6643981933594,2.34076189994812,0.0775065571069717,1.45734167098999,27.0,7.17539262771606,0.0,1.0,0.92769855260849,2.47687101364136,102.143478393555,97.5,0.360350370407104,0.118500828742981,27.0,-255.565292358398,2.23220276832581,0.0,0.5,2.0,0.750493347644806,5.64385604858398,-24.0431957244873,1.0,0.127240225672722,2.0,396.0,0.225366085767746,0.301487296819687,2.0,-0.392358839511871,8.0,0.0,87.2165,134.0,0.0,2.0,18.1898708343506,2.0,1.0,11.9012327194214
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,2.91228413581848,0.0,2.02467250823975,4.52715253829956,2.30209517478943,,1.59538793563843,0.0,3.46371960639954,7.15014934539795,0.0,1.10517168045044,31.3117008209229,13.0763788223267,1.89484667778015,,104.067997932434,0.348461717367172,0.0,0.144337564706802,5.0,3.23502898216248,0.0,0.0,0.310822695493698,0.100000001490116,0.0,-0.145062834024429,6.08364343643188,0.0,0.0,0.0,-0.0295089390128851,0.0,0.125,0.0,0.0,0.340375989675522,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.370724767446518,,0.0,0.0,0.0,0.0,200.029998779297,0.689177334308624,3.0,0.0,0.321643203496933,0.0,0.0,0.089199997484684,0.0,0.0293733384460211,0.0,0.0,0.0,1.0,88.9780654907227,0.0,1.67999994754791,64.0,41.5265998840332,0.134219765663147,2.0,3.79232287406921,7.0,1.0,0.0,6.125,1.91475605964661,0.0,3.11111116409302,2.0,1.79999995231628,0.376152127981186,0.20412415266037,0.0,0.0,0.0,0.400000005960464,3.0,0.0,3.0,6.21807479858398,3.0,0.0,9.49444484710693,34.0,6.125,9.24582481384277,3.11111111111111,1.0,10.218207359314,0.0,1.8,0.0,0.492799282073975,0.0,8.16273975372314,319.698303222656,0.0,0.0,0.0,0.594861328601837,3.83036923408508,0.0,0.0,0.0,0.492799282073975,0.0,336.064819335938,1.0,8.0,0.418551534414291,0.0,8.0,376.606994628906,16.0,,254.740447998047,32.6699981689453,0.0,359.315521240234,77.1227722167969,0.0,,0.0,0.0,0.0660639554262161,10.3636560440063,0.102062076330185,15.9949169158936,-0.0370451211929321,0.0262137614190578,0.0,0.0721687823534012,-0.0205103885382414,135.948684692383,-0.00529392994940281,167.694732666016,11.8999996185303,0.553003787994385,21.1573181152344,1.0,0.0854215323925018,1.37305247783661,0.8676,0.0,0.0,0.0,0.0,0.0,0.0,247.632110595703,0.666666686534882,0.0,0.0,4.57869625091553,115.571403503418,0.0,1.0,17.136344909668,10.5542964935303,2.66485953330994,0.0,0.0,0.169270530343056,1.75435984134674,0.0,0.0,0.0,111.68342590332,0.167420729994774,1.15217506885529,0.0,-52.1233291625977,0.449323922395706,0.124555848538876,0.703065752983093,-10.6030206680298,0.425709664821625,0.00795663986355066,0.0743570029735565,8.0,0.0,0.0,0.0,0.0192450098693371,0.0,40.1295890808105,32.67,0.0997780188918114,0.125258550047874,8.0,-18.7287216186523,0.607633352279663,0.0,0.501999974250793,0.0,1.0,4.0,-3.80982995033264,1.0,0.0,0.0,60.0,0.0527046285569668,0.0235702265053988,2.0,-0.158929213881493,4.0,,28.9052,34.0,0.0,0.0,5.81999111175537,0.0,1.0,3.9318516254425
-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%2C1-3H3,9.30275917053223,2.0,13.8121376037598,17.6151885986328,7.37979888916016,0.0,5.11881542205811,0.0,0.0376733429729939,9.79938983917236,0.0,3.89253330230713,90.8908004760742,121.17407989502,2.31457352638245,0.0,287.636992454529,2.48553776741028,12.0,1.7287585735321,13.0,4.57387161254883,0.0,1.0,0.37376195192337,1.12360525131226,39.2047348022461,-0.549494504928589,9.90748405456543,0.102062076330185,3.0,0.0,-0.0414692535996437,14.4015293121338,0.227272727272727,0.0,0.103465132415295,0.223976761102676,10.0,0.0,1.57125854492188,0.0170103460550308,0.0,0.0,0.0,0.419225573539734,0.0,0.0,0.0,0.0,0.0,1101.0400390625,0.62623804807663,13.0,0.0,0.920677840709686,12.0,0.0,2.78870010375977,0.0,0.031130239367485,0.0,0.0,0.0,0.0,217.319107055664,1.0,2.89000010490417,1040.0,319.496551513672,0.0844996646046638,2.0,10.8029146194458,31.0,1.0,0.0,17.3553714752197,1.21193480491638,0.0,7.51300716400146,8.0,4.73338222503662,0.953983008861542,2.08073353767395,0.0,0.333333343267441,0.20412415266037,0.461538463830948,3.0,0.576132595539093,0.0,55.9734497070312,3.0,0.144337564706802,31.0361614227295,106.0,17.3553719008264,25.6121978759766,7.51300728407908,2.0,38.0025863647461,0.0,4.73338203067933,0.94494080543518,4.12805366516113,0.0,38.7770576477051,1299.17041015625,0.0,3.53533577919006,0.0,5.11439657211304,28.2801055908203,12.0,0.0,2.88494110107422,5.82603883743286,0.0,1477.47668457031,0.0,22.0,0.13139645755291,2.0800838470459,21.0,1996.11413574219,38.0,0.0,1908.12280273438,35.5299987792969,0.0,549.882019042969,1540.85986328125,0.0,1.0,0.0,0.0,0.454747587442398,23.7945194244385,0.16666667163372,34.9688529968262,-0.245654344558716,-0.0653489530086517,4.0,0.23848395049572,0.163060948252678,148.730316162109,-0.078241765499115,866.059020996094,11.8500003814697,0.339116960763931,42.7673988342285,0.0,0.338077902793884,1.29557704925537,4.3374,1.0,0.0,0.81649661064148,0.0,0.0,8.0,368.908508300781,0.857142865657806,0.0,0.0,12.9774408340454,542.359069824219,0.0665517225861549,0.0,45.841480255127,18.3384113311768,6.93442583084106,0.0,0.0,1.43263149261475,5.57166004180908,0.0,1.0,0.0,220.178207397461,1.59116077423096,3.33383083343506,0.0,-323.699920654297,0.537234485149384,1.47534155845642,2.06583952903748,-24.4289875030518,1.28309404850006,7.77684783935547,0.685382962226868,22.0,2.45254445075989,0.0,0.0,0.392142742872238,1.42066359519958,129.704055786133,35.53,0.293601423501968,0.199655324220657,22.0,-190.687316894531,1.4884774684906,0.0,2.96399998664856,3.0,0.933448255062103,5.39231729507446,-14.3907918930054,5.0,0.0,0.0,426.0,0.0555555559694767,0.0706150457262993,0.0,-0.329419136047363,12.0,0.0,83.611,106.0,0.0,2.0,15.4578189849854,1.0,5.0,9.9198522567749
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,3.78362226486206,0.0,5.37957000732422,7.20184755325317,3.09851837158203,0.0,2.03653573989868,0.0,0.943277776241302,8.39600563049316,1.0,1.41711032390594,38.8917999267578,19.8347778320312,1.53290414810181,0.0,130.085997581482,0.569035589694977,6.0,0.319035589694977,6.0,4.60374212265015,0.0,0.0,0.34739887714386,0.134364366531372,96.2562713623047,-0.367768347263336,3.30192732810974,0.0,0.0,0.0,-0.0763982459902763,4.29827976226807,0.2,0.0,0.0170103460550308,0.258414387702942,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.199850246310234,0.0,1.0,0.0,0.0,0.0,199.039993286133,0.65260112285614,10.0,0.0,0.690865874290466,6.0,0.0,-1.70729994773865,0.0,0.0642304793000221,0.0,0.0,0.0,0.0,83.2285461425781,3.0,1.67999994754791,121.0,88.1085815429688,0.040180429816246,0.0,8.19154167175293,11.0,1.0,0.0,8.10000038146973,10.1559009552002,0.0,4.0,4.0,2.28571438789368,0.754344582557678,0.402368932962418,0.0,0.0,0.0,0.5,4.0,0.117851130664349,0.0,10.2466516494751,4.0,0.0,11.8544330596924,44.0,8.1,11.1906356811523,4.0,4.0,13.5502986907959,2.0,2.28571428571429,0.0,1.08925569057465,0.0,12.8823909759521,429.152160644531,1.0,0.0,0.0,1.33925569057465,8.49511051177979,6.0,0.200000002980232,0.0,1.37377345561981,0.0,460.870361328125,0.0,10.0,0.212848737835884,0.0,10.0,546.823059082031,17.0,0.0,455.392456054688,68.0100021362305,0.0,260.862152099609,253.048461914062,0.0,0.0,0.0,0.0,0.230345711112022,8.61044883728027,0.102062076330185,15.9949178695679,-0.109142914414406,0.0139139862731099,1.0,0.0589255653321743,0.0307378731667995,108.99333190918,-0.128197506070137,378.057769775391,11.8500003814697,0.444035589694977,50.2211074829102,0.0,0.310228139162064,1.20758390426636,-0.3149,0.0,0.0,0.0,0.0,0.0,4.0,233.055877685547,1.0,0.0,0.0,5.24221324920654,246.720916748047,0.269536018371582,1.0,19.3295516967773,22.9378852844238,2.75321388244629,0.0,0.0,0.260300755500793,1.70935046672821,0.81649661064148,1.0,1.0,124.062538146973,0.250304788351059,1.07360363006592,0.0,-131.336853027344,0.563698053359985,0.180872112512589,0.586622178554535,-27.2832221984863,0.307913690805435,2.91487336158752,0.0854465588927269,10.0,1.0,0.0,0.0,0.034988209605217,0.0,44.3050193786621,68.01,0.244296982884407,0.230724766850471,10.0,-46.9028053283691,0.289373338222504,0.0,-1.71599996089935,0.0,0.730463981628418,4.32192802429199,-9.74334144592285,2.0,0.0,2.0,90.0,0.0248451996594667,0.0124225998297334,0.0,-0.27377125620842,5.0,0.0,35.8906,44.0,0.0,1.0,7.39734125137329,0.0,2.0,4.8425350189209
-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%2B1,22.8451671600342,0.0,20.3768558502197,34.5568962097168,17.6946544647217,0.0,14.1782999038696,0.0,0.135239452123642,12.9863328933716,0.0,11.7683525085449,216.395294189453,741.200622558594,12.6333599090576,0.0,670.577987670898,7.80030679702759,24.0,6.47599363327026,22.0,6.05090713500977,1.0,0.0,0.319957554340363,2.27172470092773,39.6984329223633,-1.09855127334595,0.0,0.0646305605769157,4.0,0.0,-0.0410876497626305,47.9925193786621,0.222222222222222,0.0,0.408600777387619,0.109853610396385,25.0,4.0,0.0,0.0215435195714235,0.0,0.300000011920929,0.0,0.425004780292511,2.0,0.0,0.0,0.0,0.0,6766.10986328125,0.680042445659637,22.0,2.0,2.33487701416016,24.0,0.0,1.36240005493164,0.0,0.0323215276002884,0.0,0.0,0.0,2.0,661.985107421875,0.0,4.53999996185303,11070.0,2272.87841796875,0.0447575189173222,6.0,31.463285446167,83.0,4.0,0.0,41.1694107055664,0.737683892250061,0.0,18.5562133789062,4.0,11.2753019332886,0.891150176525116,5.20675182342529,0.0,0.0,0.577350258827209,0.5,6.0,1.36602544784546,4.0,308.484436035156,8.0,0.288675129413605,67.9822845458984,264.0,41.1694101508916,74.1736373901367,18.5562130177515,8.0,92.9803619384766,0.0,11.2753019575177,0.622772395610809,9.18268394470215,2.0,95.3260955810547,4264.60888671875,2.0,11.5299348831177,0.0,12.594898223877,93.827537536621,24.0,0.0,5.55773210525513,16.6603031158447,0.0,4979.916015625,0.0,54.0,0.365581423044205,0.0,50.0,7022.80517578125,92.0,0.0,7465.72509765625,134.990005493164,0.0,946.935607910156,7185.51123046875,0.0,0.0,0.0,0.0,0.712259769439697,64.8066940307617,0.416666656732559,31.9730758666992,-0.432945042848587,0.0794775411486626,8.0,0.489859610795975,0.011536018922925,355.272033691406,0.0198524110019207,3387.537109375,11.9932041168213,0.519941627979279,72.4279937744141,0.0,0.192245796322823,1.38358116149902,8.3504,0.0,1.77920365333557,0.0,0.0,0.0,16.0,670.953063964844,1.0,0.0,0.0,29.7386074066162,2303.66918945312,0.0402362272143364,0.0,110.557304382324,31.889518737793,18.5167102813721,0.0,0.0,4.08025169372559,14.4509553909302,0.0,3.0,0.0,315.680999755859,4.78781795501709,9.95927715301514,0.0,-1083.86804199219,0.438634812831879,5.29584264755249,6.76047611236572,-40.5384750366211,4.67465209960938,1.8561338186264,2.75729990005493,54.0,9.47722816467285,0.0,0.0,1.93922328948975,0.0,311.461639404297,140.65,0.296151638031006,0.0858671367168427,54.0,-1069.38110351562,1.5466810464859,0.0,2.83800005912781,2.0,0.959763765335083,6.64385604858398,-39.996639251709,12.0,0.0,2.0,1794.0,0.138888895511627,0.173610210418701,4.0,-0.406542360782623,21.0,0.0,196.6482,264.0,0.0,6.0,36.053466796875,0.0,12.0,23.7607192993164
-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%2C1-2H3,11.6331567764282,2.0,,,10.6367406845093,0.0,8.13015460968018,0.0,,10.8356876373291,0.0,5.64428043365479,86.7670974731445,,,0.0,342.197991371155,4.1104941368103,0.0,3.1780207157135,9.0,4.8781156539917,0.0,1.0,,1.38454484939575,,,6.79064464569092,0.0983481705188751,2.0,0.0,,17.0301761627197,0.0357142857142857,0.0,0.372563749551773,,2.0,0.0,2.16097092628479,0.0550966337323189,0.0,0.0,4.0,,0.0,0.0,0.0,0.0,0.0,2159.080078125,,5.0,2.0,,0.0,0.0,-0.875400006771088,0.0,,0.0,3.0,0.0,0.0,,2.0,2.55999994277954,1430.0,,,6.0,,50.0,3.0,0.0,20.7270412445068,,0.0,7.78799343109131,2.0,3.6800000667572,,2.73552751541138,0.0,0.200000002980232,0.262188702821732,0.333333343267441,7.0,1.089315533638,6.0,,7.0,0.214779183268547,31.781270980835,142.0,20.7270408163265,31.7087574005127,7.78799351000541,6.0,49.8629684448242,2.0,3.68,0.200000002980232,7.20385980606079,0.0,60.3490829467773,1815.18688964844,2.0,3.2093026638031,0.0,11.11021900177,57.0169906616211,0.0,0.0,3.49456715583801,12.7608585357666,0.0,2179.55126953125,0.0,28.0,,0.63245552778244,26.0,3222.60229492188,51.0,0.0,3377.220703125,110.129997253418,0.0,,3171.91845703125,0.0,0.0,0.16666667163372,0.0,0.901853799819946,35.3561744689941,0.498593986034393,16.0009498596191,-0.393336892127991,-0.050428744405508,0.0,0.846446871757507,-0.00929171871393919,,0.0454824157059193,,11.9943132400513,,,0.0,,,0.136600000000001,0.0,1.77613854408264,2.34654211997986,1.0,0.0,0.0,,0.5,2.0,0.0,15.0122747421265,,,3.0,55.0638236999512,,8.88207626342773,0.0,0.0,3.07863640785217,7.39244318008423,0.0,4.0,0.0,,4.12084150314331,5.86852264404297,0.0,,,4.18836498260498,4.0781135559082,,2.52015900611877,0.766325175762177,1.52538549900055,28.0,7.17539262771606,0.0,1.0,0.991134285926819,2.47687101364136,,122.49,0.296488493680954,,28.0,,,0.0,-1.13999998569489,2.0,,5.70043992996216,,1.0,0.127240225672722,2.0,417.0,0.277311682701111,0.393492609262466,2.0,-0.39264789223671,8.0,0.0,89.6208,142.0,0.0,2.0,19.1125202178955,2.0,1.0,12.247184753418
-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%29,17.562255859375,0.0,17.003791809082,23.7722911834717,12.5186796188354,0.0,10.4897203445435,0.0,0.0383130870759487,13.359169960022,0.0,9.35740375518799,133.229995727539,301.868743896484,4.93316888809204,0.0,524.424993515015,7.13823366165161,16.0,5.03883171081543,14.0,5.59167242050171,1.0,0.0,0.577166736125946,1.75760328769684,270.397613525391,-1.79025602340698,9.63172817230225,0.0969458445906639,0.0,0.0,-0.0999451279640198,25.0386791229248,0.131578947368421,0.0,0.36704757809639,0.0923783257603645,16.0,6.0,0.0,0.0294289961457253,0.0,0.0,0.0,0.262448966503143,3.0,0.0,0.0,2.0,0.0,1514.15002441406,0.422833263874054,35.0,3.0,1.31154429912567,17.0,0.0,-0.880400002002716,0.0,0.0577208139002323,0.0,0.0,0.0,0.0,310.209045410156,0.0,2.00999999046326,3614.0,962.20654296875,0.0772046446800232,0.0,42.3465270996094,64.0,7.0,0.0,28.0193901062012,4.43821001052856,0.0,10.2849998474121,3.0,6.02770090103149,0.896371245384216,5.5665111541748,0.0,0.0,0.866025388240814,0.5,9.0,1.54825413227081,0.0,124.144157409668,12.0,0.380039840936661,61.8479270935059,196.0,28.0193905817175,67.0414047241211,10.285,12.0,81.6390533447266,1.0,6.02770083102493,0.0,8.33922290802002,3.0,86.2154388427734,3178.17797851562,4.0,0.0,0.0,12.3828163146973,97.7815780639648,17.0,1.0,0.0,18.9936370849609,0.0,3837.17309570312,0.0,38.0,0.207517594099045,0.0,35.0,5824.39501953125,49.0,0.0,6242.1796875,229.710006713867,0.0,586.132568359375,5897.943359375,0.0,0.0,0.0,0.0,0.790047883987427,36.3508987426758,0.25,31.9743843078613,-0.361113160848618,0.0241222865879536,6.0,0.534966230392456,0.112716481089592,-132.191284179688,-0.013617554679513,2656.78564453125,11.9989995956421,0.462346643209457,135.045639038086,1.0,0.286458313465118,1.27730786800385,4.2066,0.0,6.50976037979126,0.0,0.0,0.0,8.0,362.16943359375,1.0,0.0,0.0,18.5214252471924,1123.37731933594,0.315689533948898,0.0,63.4551010131836,49.4396171569824,11.7927474975586,0.0,0.0,2.99742436408997,9.59864616394043,0.0,2.0,1.0,494.360748291016,3.97837042808533,6.48953294754028,0.0,-1533.40832519531,0.552512288093567,5.30965948104858,4.6714391708374,-85.6060180664062,3.52950191497803,0.775104165077209,2.13690209388733,38.0,13.0609722137451,0.0,0.0,1.22671616077423,0.0,423.434875488281,238.2,0.315462589263916,0.0952768325805664,38.0,-1313.41052246094,1.83533120155334,0.0,-1.82099997997284,0.0,0.684310436248779,6.12928295135498,-73.3241424560547,5.0,0.0,4.0,832.0,0.0902777761220932,0.179156795144081,2.0,-0.302054882049561,13.0,0.0,118.6129,196.0,0.0,4.0,25.7587833404541,0.0,5.0,16.175687789917
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,3.73552012443542,1.0,4.49634981155396,6.4097146987915,2.64982986450195,0.0,2.07697582244873,0.0,0.324019610881805,8.1713809967041,0.0,1.44570577144623,39.464900970459,18.1013412475586,1.55109667778015,0.0,112.086997032166,0.589255630970001,6.0,0.333333343267441,5.0,5.11977910995483,0.0,0.0,0.323588132858276,0.179558381438255,31.6969757080078,-0.220687374472618,6.94562911987305,0.0,0.0,0.0,-0.0496485605835915,6.08555364608765,0.1,0.0,0.0277777779847383,0.538754999637604,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.205819115042686,0.0,0.0,0.0,0.0,0.0,252.009994506836,0.676411867141724,6.0,0.0,0.461313456296921,6.0,0.0,1.01489996910095,0.0,0.0428543090820312,0.0,1.0,0.0,0.0,68.6468353271484,0.0,2.23000001907349,87.0,46.8172035217285,0.0565185844898224,1.0,4.34914398193359,9.0,0.0,0.0,5.76000022888184,17.076904296875,0.0,2.31952667236328,0.0,1.27999997138977,0.870695114135742,0.333333343267441,0.0,0.0,0.0,0.400000005960464,1.0,0.0833333358168602,1.0,9.16506958007812,1.0,0.0,9.77446937561035,46.0,5.76,10.6641836166382,2.31952662721893,1.0,10.3320922851562,0.0,0.996539792387543,0.0,0.70710676908493,0.0,9.66418361663818,410.767578125,0.0,0.0,0.0,0.916666686534882,5.66418409347534,6.0,0.0,0.0,0.942809045314789,0.0,464.388854980469,0.0,10.0,0.24199153482914,0.0,9.0,490.266815185547,17.0,0.0,399.434936523438,12.5299997329712,0.288675129413605,286.872863769531,189.687911987305,0.16666667163372,0.0,0.0,0.0,0.17878982424736,10.6616563796997,0.268728733062744,15.9974184036255,-0.0882934257388115,-0.00176034099422395,1.0,0.294627815485001,0.000579445681069046,112.39900970459,7.68957906984724e-05,217.264892578125,11.9967775344849,0.425363212823868,29.4686241149902,0.0,0.276117414236069,1.19293653964996,1.7579,0.0,0.0,0.0,0.0,0.0,5.0,215.484420776367,0.666666686534882,0.0,0.0,5.07945680618286,146.960556030273,0.099497728049755,1.0,20.216344833374,13.6520900726318,3.13198447227478,0.0,0.0,0.314661234617233,2.23265886306763,0.0,0.0,0.0,103.085418701172,0.331264495849609,1.3380241394043,0.0,-70.3043365478516,0.56175422668457,0.273924201726913,0.860139191150665,-15.8165340423584,0.491639584302902,1.03002202510834,0.172737121582031,10.0,1.0,0.16666667163372,0.0,0.0783464834094048,0.0,32.8399047851562,12.53,0.106728918850422,0.156108051538467,10.0,-22.396842956543,0.362268000841141,0.0833333358168602,1.00499999523163,0.0,0.900502264499664,4.16992521286011,-5.03867053985596,1.0,0.0,0.0,79.0,0.087630569934845,0.0826685503125191,0.0,-0.388844400644302,4.0,0.0,35.135,46.0,0.0,1.0,6.10444784164429,0.0,1.0,4.46632671356201
-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%29,5.96255350112915,0.0,7.84277629852295,12.3230400085449,3.63973236083984,0.0,3.40121817588806,0.0,0.0,9.27312564849854,0.0,2.16166663169861,54.185001373291,73.4949035644531,3.68029594421387,0.0,201.575996398926,1.70418262481689,0.0,0.670489072799683,8.0,5.2450704574585,0.0,0.0,0.288783252239227,0.533665716648102,38.1998023986816,-0.419317096471786,0.0,0.0,3.0,0.0,-0.0407211966812611,1.07456994056702,0.142857142857143,0.0,0.0,0.18077327311039,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.310169696807861,0.0,0.0,0.0,0.0,0.0,718.059997558594,0.711216747760773,7.0,0.0,1.03269612789154,6.0,0.0,0.658900022506714,0.0,0.0350060872733593,0.0,2.0,0.0,0.0,170.356842041016,0.0,1.67999994754791,319.0,247.360382080078,0.0649163872003555,4.0,8.3849630355835,16.0,0.0,0.0,12.0714282989502,2.13500928878784,0.0,5.77777767181396,4.0,4.3878116607666,0.866917252540588,1.10517168045044,0.0,0.0,0.0,0.5,3.0,0.0,1.0,38.0818176269531,3.0,0.0,23.5126934051514,64.0,12.0714285714286,17.6135902404785,5.77777777777778,5.0,25.9030170440674,2.0,4.38781163434903,0.595275402069092,1.30262875556946,0.0,21.7315120697021,820.031860351562,2.0,0.819827675819397,0.0,2.45553708076477,25.4038944244385,0.0,4.0612621307373,3.46729731559753,2.7310836315155,0.0,895.083557128906,0.0,14.0,0.29865163564682,0.0,14.0,1123.84509277344,30.0,0.0,1023.17156982422,,0.0,451.216918945312,886.213745117188,0.0,1.0,0.0,0.0,0.360783010721207,22.5313129425049,0.0680413842201233,34.9693794250488,-0.337742358446121,0.359437346458435,0.0,0.164266422390938,-0.39618182182312,206.746017456055,0.28693875670433,710.639526367188,11.9985437393188,0.397557854652405,37.0621948242188,2.0,0.227323979139328,1.26200640201569,0.6209,1.0,0.0,0.0,0.0,0.0,0.0,348.081359863281,1.0,0.0,0.0,9.39012813568115,505.418731689453,0.0780516937375069,1.0,32.4286880493164,17.1325626373291,5.11545133590698,0.0,0.0,0.485017627477646,3.60706901550293,0.0,2.0,3.0,141.335342407227,0.697168111801147,1.68543088436127,0.0,-205.220794677734,0.554278910160065,0.655602872371674,1.23819923400879,-19.9296340942383,0.682373344898224,0.434149205684662,0.463609933853149,14.0,2.38110160827637,0.0,0.0,0.144208952784538,0.0,69.1718826293945,69.19,0.209974110126495,0.120288386940956,14.0,-100.438484191895,0.799967169761658,0.0,2.18400001525879,2.0,0.921948313713074,4.80735492706299,-9.75389575958252,2.0,0.0,3.0,166.0,0.0180421955883503,0.0365953594446182,0.0,-0.262828797101974,7.0,0.0,54.7514,64.0,0.0,0.0,10.5520420074463,0.0,2.0,6.61339235305786
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,4.48929786682129,0.0,4.34738302230835,6.77882194519043,3.91238260269165,0.0,1.7799928188324,0.0,1.27799737453461,8.9259614944458,0.0,0.753101885318756,50.472599029541,25.0925006866455,1.38870048522949,0.0,295.869995117188,0.268245965242386,0.0,0.0555555559694767,7.0,5.58353137969971,0.0,0.0,0.532410979270935,0.382951110601425,165.659225463867,-0.975195467472076,0.200000002980232,0.0,0.0,0.0,-0.131108328700066,3.61440801620483,0.454545454545455,0.0,0.0766553282737732,0.212026298046112,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.52447098493576,0.0,0.0,0.0,0.0,0.0,397.059997558594,0.467589050531387,0.0,4.0,0.856463849544525,0.0,0.0,-0.241999998688698,0.0,0.0485294386744499,0.0,4.0,0.0,0.0,93.2176361083984,0.0,1.46000003814697,206.0,170.742950439453,0.153822928667068,2.0,9.67473411560059,16.0,0.0,0.0,12.0,6.10468912124634,0.0,5.61224508285522,12.0,3.515625,0.721703469753265,0.856304705142975,0.0,0.0,0.0,0.428571432828903,4.0,0.383276641368866,2.0,12.0184459686279,4.0,0.0,101.614059448242,50.0,12.0,23.6337184906006,5.61224489795918,4.0,27.9620876312256,4.0,3.515625,0.0,2.47916269302368,0.0,47.3452606201172,681.130615234375,4.0,0.0,0.0,2.86081576347351,41.906608581543,0.0,0.0,0.0,3.16954231262207,0.0,706.594787597656,0.0,11.0,0.204858690500259,0.0,12.0,827.613708496094,24.0,0.0,817.472778320312,80.9199981689453,0.0,280.836059570312,606.471252441406,0.0,0.0,0.0,0.0,0.443036794662476,15.6984844207764,0.0,78.91943359375,-0.026647724211216,-0.243061184883118,0.0,0.0,0.00106764759402722,-28.9426746368408,0.00247908150777221,817.827270507812,11.9988508224487,0.435623586177826,80.2074127197266,0.0,0.230988785624504,1.48857665061951,-0.7802,2.0,1.66881787776947,0.0,0.0,0.0,0.0,208.776306152344,0.75,4.0,0.0,9.44039058685303,382.407073974609,0.371021211147308,0.0,27.8695163726807,21.6681652069092,5.6267523765564,0.0,0.0,1.00509333610535,3.71944761276245,0.0,0.0,0.0,237.718978881836,1.10625565052032,2.78131771087646,0.0,-435.420196533203,0.528482139110565,1.08679091930389,1.40377366542816,-58.539249420166,0.695703029632568,0.0585639998316765,0.35623100399971,11.0,3.96540641784668,0.0,0.0,0.214285716414452,0.0,106.140403747559,80.92,0.11297070235014,0.114851489663124,11.0,-194.413070678711,1.04273819923401,0.0,-0.272000014781952,6.0,0.628978788852692,4.58496236801147,-26.1374988555908,5.0,0.0,4.0,114.0,0.0,0.0,0.0,-0.389359951019287,6.0,2.0,51.6152,50.0,0.0,0.0,9.723614692688,0.0,5.0,5.54011106491089
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,3.53414583206177,,5.25000238418579,6.90631151199341,2.7127788066864,,1.73736357688904,0.0,5.6135048866272,7.40144920349121,,1.37377345561981,39.2047996520996,16.523494720459,1.56190598011017,,116.074996948242,0.686886727809906,6.0,0.117851130664349,6.0,4.66280746459961,0.0,0.0,0.363566845655441,0.142576977610588,76.8942794799805,-0.300491183996201,3.30192732810974,0.0,1.0,0.0,-0.0655243545770645,5.65685415267944,0.111111111111111,,0.0,0.436047166585922,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.117646485567093,,,0.0,0.0,,217.020004272461,0.636433184146881,8.0,,0.526017606258392,6.0,,0.341699987649918,,0.047885574400425,,0.0,0.0,,69.9869537353516,0.0,2.00999999046326,90.0,57.8448371887207,0.0136691089719534,0.0,5.26585674285889,9.0,,1.0,7.11111116409302,16.2056560516357,0.0,3.23966932296753,2.0,2.0,0.815545678138733,0.492799282073975,,0.0,0.0,0.5,2.0,0.0,0.0,8.8430757522583,2.0,0.0,10.5489377975464,40.0,7.11111111111111,9.99627590179443,3.2396694214876,0.0,12.3283681869507,1.0,2.0,0.0,0.901047587394714,0.0,10.3283681869507,366.640869140625,1.0,1.15470051765442,,0.937443673610687,4.66418409347534,6.0,0.0,0.63245552778244,1.06903564929962,0.0,391.148651123047,0.0,9.0,0.226156309247017,0.0,9.0,466.898284912109,17.0,,352.550903320312,29.4599990844727,0.0,254.719192504883,137.953765869141,0.0,,0.0,0.0,0.205934926867485,10.6616563796997,0.0833333358168602,15.9959182739258,-0.100861392915249,0.0023791769053787,2.0,0.142258897423744,-0.00613918621093035,90.4861450195312,-0.0500536113977432,274.081451416016,11.8500003814697,0.420354038476944,37.6082611083984,,0.320130944252014,1.06293475627899,1.4008,0.0,0.0,0.200000002980232,0.0,,4.0,211.0498046875,1.0,0.0,,5.16486310958862,174.434524536133,0.231879234313965,0.0,19.2583446502686,15.8795013427734,2.65734648704529,0.0,0.0,0.232675105333328,1.69802534580231,0.0,0.0,,120.563659667969,0.208409935235977,1.0724231004715,0.0,-99.6469268798828,0.5249342918396,0.169471442699432,0.58222097158432,-21.7287578582764,0.347453951835632,0.116758890450001,0.117238402366638,9.0,0.333333343267441,0.0,0.0,0.0226804614067078,0.0,39.9805335998535,29.46,0.120789863169193,0.263501137495041,9.0,-33.044261932373,0.0944031327962875,0.0,0.975000023841858,0.0,0.768120765686035,4.16992521286011,-7.20554876327515,1.0,0.0,1.0,77.0,0.0277777779847383,0.0237628296017647,0.0,-0.360495567321777,5.0,,34.6588,40.0,,0.0,6.69023466110229,0.0,1.0,4.3256983757019
-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%29,8.4764175415039,1.0,6.19411087036133,11.7946586608887,6.69366836547852,0.0,5.66093254089355,0.0,1.14111566543579,12.1781301498413,0.0,4.58608055114746,84.0824966430664,95.7197647094727,3.79916429519653,0.0,273.633993148804,2.56053900718689,12.0,1.71453738212585,9.0,4.82572317123413,0.0,1.0,0.472507685422897,0.616885542869568,82.0837478637695,-0.776972651481628,13.8074445724487,0.0255155190825462,0.0,1.0,-0.060331903398037,13.2383785247803,0.19047619047619,1.0,0.109708048403263,0.198138728737831,10.0,0.0,4.25141477584839,0.0170103460550308,0.0,0.0,0.0,0.278934627771378,0.0,0.0,1.0,0.0,0.0,709.039978027344,0.527492344379425,6.0,1.0,0.867387175559998,12.0,0.0,3.7335000038147,0.0,0.0556545257568359,0.0,0.0,1.0,0.0,178.556396484375,0.0,2.77999997138977,747.0,293.610961914062,0.152728706598282,0.0,18.8390827178955,32.0,0.0,0.0,16.3718814849854,6.4101824760437,1.0,7.31985712051392,7.0,3.81440448760986,0.618129670619965,1.50997591018677,0.0,0.0,0.0833333358168602,0.444444447755814,3.0,0.380039840936661,0.0,41.5341606140137,3.0,0.0833333358168602,29.6216793060303,100.0,16.3718820861678,24.1141986846924,7.31985731272295,3.0,35.7811508178711,2.0,3.81440443213296,0.0,3.31168484687805,0.0,38.0622100830078,1367.17810058594,2.0,2.52216148376465,0.0,5.94178485870361,38.7749366760254,12.0,0.0,1.0433896780014,8.12590408325195,0.0,1596.19555664062,0.0,21.0,0.322108894586563,0.5,20.0,2233.810546875,32.0,0.0,2405.55786132812,53.310001373291,0.0,499.724182128906,2208.69775390625,0.0,1.0,0.0,0.0,0.283767193555832,15.4544839859009,0.185395404696465,34.9688529968262,-0.234181568026543,0.137000605463982,3.0,0.176031038165092,-0.0358856171369553,31.9904937744141,0.00192019098903984,956.701599121094,11.8500003814697,0.515040934085846,67.481819152832,0.0,0.143871799111366,1.23739147186279,3.7262,1.0,0.0,0.5,0.0,0.0,9.0,306.899200439453,0.800000011920929,1.0,0.0,11.2628583908081,504.652740478516,0.141083925962448,0.0,41.0455169677734,32.380241394043,6.21952772140503,0.0,0.0,1.21979415416718,4.54209280014038,0.0,1.0,0.0,274.908721923828,1.64333522319794,3.13607048988342,0.0,-452.048858642578,0.443415850400925,1.78433132171631,2.10910487174988,-35.1015777587891,1.41550195217133,13.939022064209,0.714063823223114,21.0,1.75078201293945,0.0,0.0,0.390917837619781,2.37841415405273,159.944061279297,53.31,0.277588784694672,0.168767645955086,21.0,-263.005615234375,1.80138278007507,0.0,3.01500010490417,3.0,0.858916103839874,5.32192802429199,-20.4223766326904,4.0,0.0,2.0,284.0,0.0598527938127518,0.0614234358072281,0.0,-0.325897186994553,8.0,0.0,78.9475,100.0,0.0,2.0,14.5875759124756,1.0,4.0,9.58135223388672
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,1.80209517478943,0.0,1.88832592964172,3.75107359886169,0.81649661064148,0.0,0.0,0.0,7.47026538848877,7.406005859375,0.0,0.0,24.7329006195068,8.47954654693604,1.6008392572403,0.0,83.496997833252,0.0,0.0,0.0,3.0,5.41268491744995,0.0,0.0,0.363407015800476,0.288675129413605,0.0,-0.102739945054054,0.0,0.0,2.0,0.0,-0.035135418176651,1.0,0.0,0.0,0.0,0.491586685180664,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333332747220993,0.0,0.0,0.0,0.0,0.0,101.01000213623,0.636592984199524,2.0,0.0,0.179973229765892,0.0,0.0,1.8507000207901,0.0,0.022532295435667,0.0,0.0,0.0,0.0,75.5941925048828,1.0,1.78999996185303,18.0,21.3714733123779,0.0698222741484642,2.0,2.67566657066345,2.0,0.0,0.0,5.0,34.1819496154785,0.0,2.25,5.0,4.0,0.755682706832886,0.40824830532074,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,3.93674826622009,0.0,0.0,12.7127532958984,16.0,5.0,5.95173740386963,2.25,0.0,5.95173740386963,0.0,4.0,0.5,0.40824830532074,0.0,5.90347480773926,202.214141845703,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,177.264175415039,0.0,4.0,0.426768273115158,0.0,5.0,156.362060546875,12.0,0.0,62.833869934082,0.0,0.0,344.598419189453,0.0,0.0,1.0,0.0,0.0,0.0280767232179642,8.07244873046875,0.0,34.9693794250488,-0.0164020527154207,0.00947097409516573,0.0,0.0,-0.00710728205740452,94.1394577026367,0.0,97.4225158691406,11.9985990524292,0.522753715515137,19.8722038269043,0.0,0.127557083964348,1.40470170974731,2.1489,1.0,0.0,0.0,0.0,0.0,0.0,219.368942260742,0.5,0.0,0.0,4.21124362945557,62.0184898376465,0.0,0.0,13.8875513076782,7.76459360122681,1.94332885742188,0.0,0.0,0.327326834201813,1.40467715263367,0.0,1.0,0.0,125.229476928711,0.0,0.654653668403625,0.0,-35.4040222167969,0.548615276813507,0.0,0.0,-12.1076097488403,0.0,3.42509055137634,0.0,4.0,0.0,0.0,0.0,0.0,0.0,43.153881072998,0.0,0.0883190557360649,0.290856301784515,4.0,-12.2001705169678,0.261908501386642,0.0,1.71300005912781,3.0,1.0,3.32192802429199,-4.17226314544678,0.0,0.0,0.0,19.0,0.0,0.0,1.0,-0.192226141691208,2.0,0.0,25.284,16.0,0.0,1.0,4.28445720672607,0.0,0.0,2.27005553245544
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,3.55873084068298,0.0,6.05995559692383,9.3131217956543,2.509202003479,0.0,1.53818440437317,0.0,1.35446989536285,7.83963680267334,0.0,1.07014954090118,41.5252990722656,43.4914588928223,2.39923572540283,0.0,140.10099697113,0.564968049526215,0.0,0.144337564706802,8.0,3.38467359542847,0.0,0.0,0.14347842335701,0.100000001490116,0.0,-0.0875513851642609,6.12046384811401,0.0,2.0,0.0,-0.0162731558084488,0.0,0.7,0.0,0.0,0.266992032527924,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.388100743293762,0.0,0.0,0.0,0.0,0.0,674.030029296875,0.856521606445312,3.0,0.0,0.52265453338623,0.0,0.0,-1.13999998569489,0.0,0.0244545638561249,0.0,0.0,0.0,1.0,143.149505615234,0.0,2.00999999046326,188.0,87.3506774902344,0.0916910916566849,4.0,4.08706426620483,10.0,1.0,0.0,11.0,0.841401398181915,0.0,8.10000038146973,11.0,6.40000009536743,0.672103881835938,0.20412415266037,0.0,0.0,0.0,0.5,3.0,0.0,6.0,21.7628211975098,3.0,0.0,12.4944448471069,40.0,11.0,11.2458248138428,8.1,1.0,11.218207359314,0.0,6.4,0.125,0.492799282073975,0.0,11.3289251327515,451.663146972656,0.0,3.65134453773499,0.0,0.594861328601837,10.3289251327515,0.0,0.0,0.0,0.55258584022522,0.0,442.697601318359,1.0,10.0,0.257618874311447,0.0,11.0,445.069641113281,29.0,,412.456115722656,32.6699981689453,0.0,408.814025878906,345.194702148438,0.0,,0.0,0.0,0.0583857148885727,21.295726776123,0.0,16.0168170928955,-0.0322742648422718,0.0289574041962624,0.0,0.0,-0.0211941730231047,291.502044677734,-0.00434306636452675,249.460739135742,11.9989995956421,0.551415205001831,16.6500625610352,1.0,0.238017529249191,1.52431237697601,2.57,0.0,0.0,0.0,4.0,0.0,0.0,350.158020019531,1.0,0.0,0.0,7.54531621932983,213.668502807617,0.0,0.0,29.0842742919922,9.99736881256104,4.42924308776855,0.0,0.0,0.182246178388596,2.74241948127747,0.0,0.0,0.0,58.6559906005859,0.207735031843185,1.65503239631653,0.0,-35.7922325134277,0.584796488285065,0.211535513401031,0.874708950519562,-6.65269374847412,0.580877065658569,1.29960000514984,0.271750599145889,10.0,0.0,0.0,0.0,0.111803397536278,0.0,23.9793910980225,32.67,0.173747673630714,0.0736788734793663,10.0,-14.6323661804199,0.853930294513702,0.0,2.42499995231628,4.0,1.0,4.45943164825439,-2.71971440315247,7.0,0.0,0.0,116.0,0.0,0.0,0.0,-0.275211304426193,7.0,,47.184,40.0,0.0,0.0,8.52709770202637,0.0,7.0,5.34606504440308
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,2.06066012382507,1.0,5.12829256057739,6.47452116012573,1.20710682868958,0.0,0.676776707172394,0.0,6.53928232192993,5.57821321487427,0.0,0.353553384542465,25.5970993041992,15.906099319458,0.874646365642548,0.0,96.040997505188,0.176776692271233,0.0,0.0,6.0,3.68357276916504,0.0,0.0,0.229227438569069,0.0,173.30534362793,-0.266531318426132,2.94168281555176,0.0,0.0,0.0,-0.089909665286541,0.0,0.666666666666667,0.0,0.0,0.338318467140198,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.375831097364426,0.0,0.0,0.0,0.0,0.0,214.029998779297,0.770772576332092,0.0,2.0,0.896206140518188,0.0,0.0,-1.02830004692078,0.0,0.0761123821139336,0.0,0.0,0.0,0.0,126.514404296875,0.0,1.57000005245209,56.0,147.103042602539,0.0728366300463676,4.0,12.4930667877197,4.0,0.0,0.0,7.0,11.9376726150513,0.0,6.0,7.0,6.0,0.780843913555145,0.0,0.0,0.0,0.0,0.5,3.0,0.0,4.0,7.31632232666016,3.0,0.0,9.32340717315674,22.0,7.0,7.32836771011353,6.0,3.0,6.32836771011353,2.0,6.0,0.0,0.0,0.0,5.54893827438354,170.66926574707,2.0,0.0,0.0,0.0,3.66418385505676,0.0,0.0,0.0,0.0,0.0,154.852432250977,0.0,6.0,0.135090500116348,0.0,7.0,127.578620910645,17.0,0.0,96.8373794555664,49.689998626709,0.0,231.836288452148,66.9539566040039,0.0,0.0,0.0,0.0,0.371823161840439,12.8480701446533,0.0,15.9987010955811,-0.141223073005676,-0.195368334650993,0.0,0.0,0.228310003876686,219.402481079102,-0.0316665060818195,471.073364257812,11.9964618682861,0.467115014791489,67.2624435424805,0.0,0.344054639339447,1.41031289100647,-1.0124,0.0,0.16666667163372,0.666666686534882,0.0,0.0,0.0,312.272064208984,1.0,2.0,0.0,4.13110256195068,363.090423583984,0.42776483297348,0.0,16.1139297485352,30.836296081543,2.209805727005,0.0,0.0,0.0,1.05958604812622,0.0,0.0,0.0,92.8695755004883,0.0,0.471249312162399,0.0,-107.982940673828,0.567366778850555,0.0,0.231161519885063,-36.4261474609375,0.0912870913743973,1.05740094184875,0.020412415266037,6.0,0.0,0.0,0.0,0.0,0.0,37.6253318786621,49.69,0.0921628996729851,0.180464118719101,6.0,-43.7483825683594,0.471582323312759,0.0,-1.39800000190735,2.0,0.57223516702652,3.80735492706299,-14.7577486038208,4.0,0.0,2.0,54.0,0.0,0.0,0.0,-0.41834557056427,5.0,0.0,24.9906,22.0,0.0,0.0,5.5355339050293,0.0,4.0,3.41421365737915
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.75544691085815,,6.53621816635132,8.48638343811035,2.94016623497009,,2.23148417472839,0.0,4.37834310531616,8.32169437408447,,1.74555850028992,45.7897987365723,26.5737457275391,1.46714007854462,,142.09299659729,0.788991153240204,6.0,0.532657027244568,7.0,4.69335746765137,0.0,,0.369284301996231,0.249071195721626,128.978591918945,-0.393297582864761,3.30192732810974,0.0,1.0,0.0,-0.085769273340702,6.29469060897827,0.0909090909090909,,0.0,0.338392823934555,6.0,0.0,0.0,0.0,0.0,,0.0,0.360117971897125,,,0.0,,,290.029998779297,0.630715668201447,10.0,,0.671728909015656,6.0,,0.321799993515015,,0.0530049987137318,,0.0,0.0,,76.8990325927734,1.0,2.00999999046326,166.0,81.8995056152344,0.0569176711142063,1.0,6.46255207061768,11.0,,1.0,9.09090900421143,11.8632001876831,0.0,4.13265323638916,4.0,3.26530623435974,0.922457575798035,0.901047587394714,,0.0,0.0,0.428571432828903,3.0,0.0,0.0,13.4553709030151,3.0,0.0,12.9089260101318,50.0,9.09090909090909,11.9965543746948,4.13265306122449,2.0,16.0482978820801,2.0,3.26530612244898,0.0,1.05047678947449,0.0,12.3286466598511,492.451721191406,2.0,0.894427180290222,,1.38447082042694,9.16246128082275,6.0,0.0,1.14471423625946,1.6854807138443,0.0,529.390014648438,,11.0,0.172881662845612,0.0,11.0,645.596069335938,20.0,,511.763366699219,52.8199996948242,0.0,220.19677734375,331.091003417969,0.0,,0.0,0.0,0.186470657587051,11.158863067627,0.0833333358168602,15.9959192276001,-0.090660572052002,0.0124858040362597,2.0,0.142258897423744,-0.00854060240089893,91.2854080200195,-0.0379810817539692,371.881042480469,11.8500003814697,0.437931329011917,48.4565582275391,,0.327650487422943,1.34995627403259,2.0001,0.0,0.142857149243355,0.0,0.0,,4.0,220.230392456055,0.75,1.0,,6.15104198455811,234.551208496094,0.369380563497543,0.0,22.7851371765137,18.5080413818359,3.21579432487488,0.0,0.0,0.259400397539139,2.17541480064392,0.0,1.0,,128.94499206543,0.290459334850311,1.14061212539673,0.0,-137.329833984375,0.551906943321228,0.271665543317795,0.71400249004364,-29.9485187530518,0.431203037500381,0.103555239737034,0.141808107495308,11.0,0.965489387512207,0.0,0.0,0.0676819086074829,0.0,45.0244140625,52.82,0.137440055608749,0.205735564231873,11.0,-47.9521942138672,0.483025163412094,0.0,0.61599999666214,2.0,0.630619466304779,4.45943164825439,-10.4572849273682,1.0,0.0,2.0,115.0,0.0277777779847383,0.0248451996594667,0.0,-0.360501110553741,6.0,,43.5046,50.0,,0.0,8.26758480072021,0.0,1.0,5.18154048919678
-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%29,5.26460075378418,0.0,8.03462505340576,10.3111553192139,3.25796985626221,0.0,2.34114027023315,0.0,0.16216616332531,8.6791467666626,0.0,0.959681570529938,48.0792007446289,40.1920585632324,1.25150907039642,0.0,197.536995887756,0.426346361637115,0.0,0.358304977416992,7.0,3.60582327842712,0.0,0.0,0.395531445741653,0.577800571918488,105.656814575195,-0.548230826854706,0.0,0.0,2.0,0.0,-0.0836637988686562,1.5,0.416666666666667,0.0,0.077012374997139,0.2820063829422,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.367038369178772,0.0,0.0,0.0,0.0,0.0,420.070007324219,0.604468584060669,6.0,2.0,0.837830483913422,0.0,0.0,0.657999992370605,0.0,0.0420808531343937,0.0,2.0,0.0,1.0,104.125152587891,0.0,1.35000002384186,272.0,144.323837280273,0.0994089990854263,4.0,7.24880599975586,15.0,1.0,0.0,13.0,8.5934066772461,0.0,6.45333337783813,13.0,5.33333349227905,0.809408783912659,1.11336660385132,0.0,0.0,0.0,0.428571432828903,6.0,0.232307806611061,1.0,19.5738945007324,6.0,0.0,24.1161251068115,54.0,13.0,16.1941165924072,6.45333333333333,4.0,22.7433204650879,2.0,5.33333333333333,0.142857149243355,1.82679963111877,0.0,22.8540382385254,560.079223632812,2.0,0.63245552778244,0.0,2.51716542243958,25.4611034393311,0.0,0.333333343267441,2.18224716186523,2.09006261825562,0.0,586.116027832031,1.41421353816986,12.0,0.121374286711216,0.0,13.0,685.151123046875,25.0,,632.646728515625,85.4899978637695,0.0,309.384155273438,518.903930664062,0.0,1.0,0.0,0.0,0.34562623500824,16.4764842987061,0.0,34.9693794250488,-0.202249526977539,0.104724012315273,0.0,0.0,-0.127821713685989,86.7174606323242,0.0498066768050194,575.272216796875,11.9985628128052,0.307558238506317,52.1891822814941,2.0,0.334412544965744,1.28077077865601,0.8494,1.0,0.577757060527802,0.0,0.0,0.0,0.0,250.879211425781,0.75,2.0,0.0,8.14001655578613,347.733978271484,0.254569619894028,0.0,26.4475154876709,17.4652786254883,4.10362243652344,0.0,0.0,0.634818494319916,3.1215512752533,0.0,1.0,0.0,164.161743164062,0.538956046104431,1.31169557571411,0.0,-227.53825378418,0.606174111366272,0.381697088479996,0.669717490673065,-34.7239036560059,0.260017931461334,0.432963997125626,0.118283443152905,12.0,0.965489387512207,0.0,1.0,0.0835764557123184,0.0,68.1338500976562,85.49,0.238308697938919,0.171884596347809,12.0,-94.4376907348633,1.02502167224884,0.0,0.270999997854233,3.0,0.745430409908295,4.70043992996216,-14.4118423461914,5.0,0.0,2.0,133.0,0.0,0.0,0.0,-0.390926271677017,6.0,0.0,49.5606,54.0,0.0,0.0,10.430721282959,0.0,5.0,5.98526954650879
-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%29,5.30497550964355,1.0,12.4951810836792,14.1742191314697,3.46798777580261,0.0,2.83077645301819,0.0,2.47512078285217,8.43958759307861,0.0,2.06282901763916,55.1216011047363,42.5561180114746,1.23486649990082,0.0,166.114995956421,1.10268676280975,6.0,0.840018510818481,9.0,4.70232963562012,0.0,0.0,0.249470084905624,0.242576986551285,67.5305404663086,-0.272127479314804,4.25141477584839,0.0,2.0,0.0,-0.0453842133283615,6.74402570724487,0.230769230769231,0.0,0.0,0.319197446107864,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.294235527515411,0.0,0.0,0.0,0.0,0.0,520.030029296875,0.750529944896698,10.0,1.0,0.818694651126862,6.0,0.0,0.636699974536896,0.0,0.0378677658736706,0.0,0.0,0.0,0.0,133.413955688477,1.0,2.23000001907349,280.0,145.530883789062,0.0313366018235683,3.0,6.73136186599731,14.0,0.0,0.0,11.0769233703613,9.68125534057617,0.0,5.671875,4.0,4.15224933624268,0.842608034610748,0.81649661064148,0.0,0.0,0.0,0.444444447755814,3.0,0.0,1.0,21.5283813476562,3.0,0.0,14.9089260101318,58.0,11.0769230769231,14.3286466598511,5.671875,2.0,18.3803901672363,1.0,4.1522491349481,0.111111111938953,1.07524120807648,0.0,15.3286466598511,611.956970214844,1.0,2.45063710212708,0.0,1.62162148952484,13.1624612808228,6.0,0.0,1.61887037754059,1.81219387054443,0.0,656.833068847656,0.0,13.0,0.0871206000447273,0.0,13.0,801.6083984375,26.0,,702.356567382812,41.8199996948242,0.0,354.085021972656,530.594482421875,0.0,0.0,0.0,0.0,0.27417328953743,17.4476909637451,0.0833333358168602,15.9982614517212,-0.143512085080147,0.00628252327442169,2.0,0.117851130664349,-0.00526176439598203,211.254623413086,-0.0343243405222893,459.907562255859,11.9962491989136,0.385739237070084,35.1003303527832,1.0,0.411157101392746,1.21941387653351,2.6932,0.0,0.0,0.142857149243355,0.0,0.0,4.0,316.435089111328,0.800000011920929,1.0,0.0,7.81918334960938,345.174377441406,0.160170897841454,0.0,28.9723091125488,15.9656391143799,4.19209384918213,0.0,0.0,0.300014048814774,2.58593082427979,0.0,1.0,0.0,105.180465698242,0.388213247060776,1.43862783908844,0.0,-114.733177185059,0.539439141750336,0.347315818071365,0.970399975776672,-19.1346893310547,0.568886876106262,0.40538689494133,0.235598087310791,13.0,0.965489387512207,0.0,0.0,0.141670480370522,0.0,44.3457183837891,41.82,0.161129385232925,0.200870364904404,13.0,-48.373291015625,0.444171845912933,0.0,1.36000001430511,2.0,0.839829087257385,4.70043992996216,-8.06748294830322,3.0,0.0,1.0,171.0,0.0277777779847383,0.0237628296017647,0.0,-0.371988624334335,8.0,0.0,53.0088,58.0,0.0,0.0,9.6817979812622,0.0,3.0,6.21954536437988
-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%29,9.83087253570557,0.0,8.3159761428833,12.8030776977539,7.39726877212524,0.0,5.84961462020874,0.0,0.599772393703461,12.3654870986938,0.0,4.41296148300171,83.5009002685547,93.5074768066406,2.85670280456543,0.0,313.67699432373,2.95849251747131,6.0,1.62857556343079,9.0,4.62834453582764,0.0,0.0,0.466634839773178,1.49243760108948,161.446792602539,-0.77327573299408,4.46858263015747,0.0323152802884579,2.0,0.0,-0.0805719643831253,11.9949750900269,0.136363636363636,0.0,0.248749971389771,0.197710931301117,5.0,2.0,0.0,0.0269294008612633,0.0,0.0,1.0,0.379419028759003,1.0,0.0,0.0,0.0,0.0,1180.06994628906,0.533365190029144,13.0,1.0,0.88385671377182,6.0,0.0,0.30579999089241,0.0,0.0263805780559778,0.0,2.0,0.0,1.0,168.945007324219,1.0,2.23000001907349,888.0,279.964263916016,0.1273442953825,4.0,8.35612678527832,35.0,3.0,0.0,17.3553714752197,6.23868608474731,0.0,6.62993574142456,2.0,3.85484838485718,0.667065978050232,2.48182725906372,0.0,0.0,0.16666667163372,0.444444447755814,4.0,0.854316294193268,3.0,41.9721984863281,5.0,0.16666667163372,38.2983703613281,110.0,17.3553719008264,33.8443412780762,6.62993572084481,5.0,48.0654106140137,0.0,3.85484830458061,0.25,5.00266027450562,1.0,52.3503837585449,1739.97216796875,1.0,3.00788450241089,0.0,7.12658929824829,52.4821090698242,6.0,0.0,2.7623987197876,9.75466823577881,0.0,2047.27709960938,0.0,22.0,0.223126247525215,0.0,21.0,2948.66162109375,39.0,0.0,3016.94311523438,83.0599975585938,0.0,401.361328125,2547.84643554688,0.0,1.0,0.0,0.0,0.429036676883698,29.5117263793945,0.136082768440247,34.9688529968262,-0.248921349644661,0.154204249382019,3.0,0.311449229717255,-0.082136370241642,37.5563735961914,0.0356410294771194,932.647644042969,11.9961957931519,0.511789679527283,60.1937599182129,0.0,0.237147092819214,1.40334558486938,2.3888,1.0,1.44224953651428,0.0,3.0,0.0,3.0,300.182250976562,0.800000011920929,0.0,0.0,13.1282472610474,497.441741943359,0.286859393119812,1.0,46.0302734375,14.847204208374,7.93219137191772,0.0,0.0,2.53184008598328,7.21116828918457,0.0,1.0,0.0,262.625885009766,3.68189668655396,4.99806213378906,0.0,-435.205871582031,0.512136876583099,4.62019157409668,3.93716096878052,-45.3465576171875,2.69904756546021,0.0935136377811432,1.74055171012878,22.0,4.39421653747559,0.0,0.0,0.906793415546417,0.0,147.807983398438,85.89,0.311654657125473,0.176587790250778,22.0,-244.937408447266,1.63039898872375,0.0,1.42700004577637,0.0,0.713140606880188,5.39231729507446,-25.521411895752,3.0,0.0,1.0,311.0,0.0767608880996704,0.2112747579813,0.0,-0.346611529588699,8.0,0.0,75.9972,110.0,0.0,1.0,15.7840929031372,2.0,3.0,9.7132511138916
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,5.01094913482666,0.0,4.98166179656982,9.47783851623535,2.88502788543701,0.0,1.86324608325958,0.0,0.907033026218414,7.54376935958862,1.0,1.19251394271851,43.9956016540527,54.6687278747559,3.36321663856506,0.0,178.125995635986,0.754846334457397,0.0,0.471256941556931,12.0,3.72104740142822,0.0,0.0,0.20982725918293,0.0645497217774391,89.6111373901367,-0.280593127012253,15.159595489502,0.0,0.0,0.0,-0.0500165410339832,2.20812511444092,0.769230769230769,0.0,0.0,0.247911497950554,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.480409532785416,0.0,0.0,0.0,0.0,0.0,1114.03002929688,0.790172755718231,3.0,1.0,1.0566645860672,0.0,0.0,-3.24729990959167,0.0,0.0399250872433186,0.0,0.0,0.0,0.0,167.894271850586,1.0,2.33999991416931,444.0,224.51789855957,0.119537778198719,1.0,8.48319911956787,11.0,1.0,0.0,14.0,6.45305728912354,0.0,11.0769233703613,14.0,13.0909090042114,0.630816161632538,0.40824830532074,0.0,0.0,0.0,0.5,1.0,0.0,10.0,26.2088203430176,2.0,0.0,15.9089260101318,52.0,14.0,13.8303689956665,11.0769230769231,3.0,14.6048383712769,1.0,13.0909090909091,0.0,0.288675129413605,1.0,11.8303689956665,602.90673828125,1.0,0.0,0.0,0.20412415266037,10.8303689956665,0.0,0.0,0.0,0.144337564706802,0.0,586.766906738281,0.0,13.0,0.354850590229034,0.0,14.0,566.572570800781,37.0,0.0,503.162384033203,63.3199996948242,0.0,371.342132568359,450.078277587891,0.0,0.0,0.0,0.0,0.221651524305344,25.4417610168457,0.0,15.9982614517212,-0.105205483734608,-0.000899653183296323,0.0,0.0,-0.00447875773534179,267.512145996094,-0.000235530198551714,616.413330078125,11.9962329864502,0.501596033573151,41.4588890075684,0.0,0.144208714365959,1.48847877979279,0.489099999999999,0.0,0.5,0.0,7.0,0.0,0.0,364.232727050781,1.0,0.0,0.0,9.00387954711914,487.072998046875,0.194403946399689,0.0,37.4002380371094,18.4035987854004,5.68953275680542,0.0,0.0,0.0456435456871986,3.76084089279175,0.0,1.0,0.0,96.7205657958984,0.0322748608887196,2.34476637840271,0.0,-129.340316772461,0.506473183631897,0.0228217728435993,1.48122346401215,-23.0552883148193,0.92238312959671,10.5449571609497,0.563835024833679,13.0,0.0,0.0,0.0,0.336191564798355,0.0,44.5836601257324,67.77,0.278729856014252,0.193568557500839,13.0,-59.6198463439941,1.1329597234726,0.0,2.89299988746643,11.0,0.805596053600311,4.80735492706299,-10.6274108886719,10.0,0.0,2.0,239.0,0.0,0.0,0.0,-0.351406753063202,11.0,0.0,57.1356,52.0,0.0,0.0,10.6484184265137,0.0,10.0,6.77005577087402
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,7.10620880126953,0.0,10.5390872955322,14.2033452987671,5.54212856292725,0.0,4.09079313278198,0.0,0.20873174071312,8.85761833190918,0.0,3.1776864528656,74.1860961914062,87.9062576293945,2.39441323280334,0.0,210.174995422363,1.94663918018341,12.0,1.24664199352264,11.0,5.974524974823,0.0,0.0,0.331206530332565,0.447213590145111,7.74598932266235,-0.330505430698395,10.268575668335,0.0,2.0,0.0,-0.0265465322881937,9.12838077545166,0.166666666666667,0.0,0.0745356008410454,0.281293779611588,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.376271456480026,0.0,0.0,0.0,0.0,0.0,817.030029296875,0.668793439865112,15.0,0.0,0.667377710342407,12.0,0.0,1.68420004844666,0.0,0.0356476567685604,0.0,0.0,0.0,1.0,162.555404663086,0.0,2.67000007629395,606.0,162.211303710938,0.0894046202301979,0.0,8.66443824768066,21.0,0.0,0.0,13.4320983886719,2.17889857292175,0.0,6.80529308319092,3.0,4.30178308486938,0.784281313419342,0.90824830532074,0.0,0.0,0.0,0.454545468091965,3.0,0.16666667163372,0.0,41.6584701538086,3.0,0.0,18.079963684082,82.0,13.4320987654321,19.1909141540527,6.80529300567108,3.0,24.3294811248779,0.0,4.30178326474623,0.5,1.90646553039551,0.0,22.6618518829346,958.616821289062,0.0,2.92057275772095,0.0,2.17398381233215,16.1632976531982,12.0,1.0,1.39247667789459,2.34318876266479,0.0,1057.57214355469,0.365148365497589,18.0,0.168580934405327,0.0,17.0,1328.20788574219,32.0,0.0,1187.27197265625,27.9599990844727,0.0,485.262847900391,847.483947753906,0.0,0.0,0.0,0.0,0.148796811699867,19.6981048583984,0.185395404696465,14.0050954818726,-0.0540534742176533,-0.0284371599555016,3.0,0.179206877946854,-0.00840331241488457,166.433334350586,-0.0181623548269272,491.965209960938,11.8500003814697,0.465939164161682,30.6622848510742,2.0,0.306510835886002,1.49246609210968,4.168,0.0,0.0,0.0,0.0,0.0,9.0,329.721069335938,0.833333313465118,0.0,0.0,10.0377931594849,329.023101806641,0.0157116651535034,0.0,37.94189453125,17.5746097564697,5.49729824066162,0.0,0.0,0.732135653495789,3.94637417793274,0.0,0.0,0.0,163.287750244141,0.641809463500977,2.40324068069458,0.0,-162.942092895508,0.650255501270294,0.560363829135895,1.42757225036621,-13.0876750946045,0.882434666156769,2.83652973175049,0.400378197431564,18.0,0.793700516223907,0.0,0.0,0.195322379469872,0.0,80.5023040771484,27.96,0.103802911937237,0.0861977115273476,18.0,-80.3318939208984,1.26984477043152,0.0,3.12299990653992,0.0,0.984288334846497,5.08746290206909,-6.45233917236328,3.0,0.0,0.0,305.0,0.0598527938127518,0.0391895808279514,0.0,-0.280760794878006,10.0,0.0,71.387,82.0,0.0,0.0,12.0875759124756,0.0,3.0,8.25401973724365
-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%29,6.25553274154663,0.0,,,4.85859775543213,0.0,3.76564860343933,0.0,0.631870567798615,7.81094789505005,0.0,2.46063017845154,8.68859958648682,,,0.0,194.08199596405,1.74958980083466,10.0,0.952015101909637,8.0,3.33990859985352,0.0,0.0,0.210933685302734,0.235366374254227,65.2735595703125,-0.29626676440239,1.0,0.0,0.0,0.0,-0.0474937967956066,3.69772696495056,0.133333333333333,0.0,0.0195423923432827,0.246498793363571,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,2.0,0.0,0.0,2.0,142.080001831055,0.789066314697266,14.0,1.0,1.10828256607056,10.0,1.0,-0.815100014209747,0.0,0.0411126278340816,0.0,0.0,0.0,0.0,158.549682617188,0.0,1.24000000953674,310.0,222.690841674805,,2.0,8.26089477539062,16.0,2.0,1.0,10.5155553817749,2.56230211257935,0.0,4.24489784240723,2.0,2.34319519996643,,1.12200844287872,0.0,0.333333343267441,0.0,0.5,5.0,0.25,0.0,,5.0,0.0,18.9523086547852,72.0,10.5155555555556,18.6259365081787,4.24489795918367,2.0,27.4200954437256,1.0,2.34319526627219,0.0,2.28916168212891,0.0,21.4234485626221,509.767639160156,1.0,0.0,0.0,2.90863704681396,17.874942779541,10.0,1.0,0.0,3.23302745819092,0.0,593.039794921875,0.365148365497589,15.0,,0.0,14.0,812.725158691406,17.0,0.0,582.422119140625,118.110000610352,0.0,382.982269287109,493.169769287109,0.0,0.0,0.235702261328697,0.0,0.577701210975647,9.68762111663818,0.321975260972977,16.0170707702637,-0.360834300518036,-0.0262072198092937,4.0,0.435857951641083,0.301262348890305,259.151306152344,-0.287125289440155,629.597412109375,11.9989995956421,,39.7183456420898,0.0,,,1.4666,0.0,0.595275402069092,1.55976951122284,0.0,0.0,2.0,353.703582763672,1.0,0.0,0.0,6.57654809951782,496.794097900391,0.145616754889488,2.0,19.8703784942627,18.4289741516113,3.43675565719604,0.0,1.0,0.377327859401703,2.28478240966797,0.0,0.0,0.0,94.5522537231445,0.413099646568298,1.39687383174896,0.0,-132.803298950195,,0.327450573444366,0.8557990193367,-21.2893695831299,0.407811045646667,0.664388000965118,0.208117932081223,15.0,2.52506470680237,0.0,0.0,0.0853527933359146,0.0,42.3835983276367,118.11,0.335358798503876,0.115472048521042,15.0,-59.5298500061035,,0.0,0.672999978065491,0.0,0.85438323020935,4.80735492706299,-9.5430841445923,2.0,0.0544331036508083,1.0,181.0,0.0515597760677338,0.0492051392793655,0.0,-0.345533668994904,7.0,0.0,42.4868,72.0,0.0,0.0,10.1293916702271,0.0,2.0,6.66470384597778
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,3.23902487754822,0.0,3.13226008415222,5.55160808563232,2.54033637046814,0.0,1.50166130065918,0.0,4.56722784042358,7.88406467437744,2.0,1.02437734603882,38.0554008483887,13.2827434539795,2.4039351940155,0.0,100.079998016357,0.333333343267441,6.0,0.0833333358168602,4.0,5.67403602600098,0.0,0.0,0.358156621456146,0.16666667163372,58.1980056762695,-0.289247095584869,3.96540641784668,0.0,0.0,0.0,-0.0621236488223076,4.29827976226807,0.0,0.0,0.0277777779847383,0.372716456651688,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.372665256261826,0.0,0.0,0.0,0.0,0.0,200.020004272461,0.641843378543854,8.0,0.0,0.518352389335632,6.0,0.0,-0.990000009536743,0.0,0.0553417839109898,0.0,0.0,0.0,0.0,71.0669403076172,0.0,1.89999997615814,60.0,57.3936233520508,0.00277631031349301,0.0,6.12761783599854,8.0,0.0,0.0,6.125,7.76102590560913,0.0,2.51999998092651,0.0,1.48760330677032,0.48931673169136,0.471404522657394,0.0,0.0,0.0,0.25,2.0,0.16666667163372,0.0,7.61507940292358,2.0,0.0,8.7199764251709,36.0,6.125,8.33237075805664,2.52,2.0,10.664740562439,2.0,1.48760330578512,0.0,1.13807117938995,0.0,9.02472877502441,377.296203613281,0.0,0.0,0.0,1.04044008255005,2.33237051963806,6.0,0.0,0.0,1.13807117938995,0.0,401.463745117188,0.0,8.0,0.43301597237587,0.0,8.0,480.260833740234,16.0,0.0,343.092742919922,52.0400009155273,0.0,274.552917480469,75.6475601196289,0.0,0.0,0.0,0.0,0.0339698940515518,7.42565584182739,0.0833333358168602,14.0092792510986,-0.007046930026263,-0.0167579539120197,2.0,0.16666667163372,0.007046930026263,94.3970413208008,-0.000226993244723417,268.7294921875,11.9935512542725,0.571077346801758,39.0867309570312,0.0,0.173155784606934,1.51789462566376,0.851,0.0,0.0,0.0,0.0,0.0,4.0,213.573974609375,0.333333343267441,0.0,0.0,4.46410179138184,172.482238769531,0.174899607896805,0.0,18.0943431854248,18.4150295257568,2.40470051765442,0.333333343267441,0.0,0.288675129413605,1.62891709804535,0.0,0.0,0.0,119.176940917969,0.222222223877907,0.996011316776276,0.0,-96.2472381591797,0.574151933193207,0.19245009124279,0.51089733839035,-20.6717014312744,0.286372244358063,0.980099976062775,0.0641500279307365,8.0,1.0,0.0,0.0,0.00925925932824612,0.0,39.6562347412109,52.04,0.0639757141470909,0.153498813509941,8.0,-32.0263557434082,0.0154129872098565,0.0,-0.167999997735023,0.0,0.825100421905518,4.0,-6.87852764129639,0.0,0.0,2.0,54.0,0.0277777779847383,0.0320750139653683,0.0,-0.334188550710678,3.0,0.0,35.2668,36.0,0.0,0.0,5.98312759399414,0.0,0.0,3.80453038215637
-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%2C1-5H3,10.9423856735229,1.0,5.99772119522095,14.39040184021,8.55290412902832,0.0,6.90863037109375,1.0,0.247374847531319,14.6595668792725,0.0,6.07832908630371,114.469596862793,184.426330566406,4.90616703033447,0.0,322.257991790771,3.75096321105957,12.0,2.57867336273193,8.0,4.36907863616943,0.0,1.0,0.257540702819824,1.13878762722015,38.4130210876465,-0.448776870965958,18.9434337615967,0.0510310381650925,5.0,0.0,-0.0249756760895252,17.9223556518555,0.333333333333333,0.0,0.437412559986115,0.1786098331213,10.0,0.0,4.94730091094971,0.0487520806491375,0.0,0.0,4.0,0.278701692819595,0.0,0.0,0.0,0.0,0.0,2714.03002929688,0.742459297180176,6.0,0.0,1.29377043247223,12.0,0.0,1.95860004425049,0.0,0.0327160134911537,0.0,2.0,0.0,1.0,350.472686767578,1.0,3.66000008583069,1436.0,610.715209960938,0.242280527949333,3.0,15.4433641433716,43.0,1.0,0.0,22.2908096313477,0.0305196307599545,0.0,10.518627166748,14.0,5.51770114898682,0.747982442378998,1.86007499694824,0.0,0.0,0.0680413842201233,0.5,2.0,0.733593225479126,2.0,67.4423828125,2.0,0.102062076330185,27.9089260101318,128.0,22.2908093278464,28.4948310852051,10.518626734843,3.0,39.4352073669434,1.0,5.51770095793419,1.96161246299744,4.4484715461731,0.0,44.8266448974609,2040.91125488281,1.0,10.4634714126587,0.0,7.1388635635376,53.8232002258301,12.0,0.0,6.55764675140381,11.5645866394043,0.0,2404.97509765625,0.0,27.0,0.340933263301849,1.40244388580322,26.0,3439.95874023438,57.0,0.0,4062.88598632812,29.5400009155273,0.0,648.640808105469,4307.9072265625,0.0,0.0,0.0,0.0,0.365134090185165,38.7434158325195,0.20412415266037,15.9959268569946,-0.21440914273262,0.0363821424543858,2.0,0.102062076330185,0.00131367926951498,333.165161132812,-0.0419769361615181,1197.22375488281,11.8500003814697,0.414465188980103,39.6372985839844,0.0,0.0625896528363228,1.10313332080841,3.2375,0.0,0.0,0.5,1.0,0.0,10.0,510.109497070312,1.0,0.0,0.0,16.6061267852783,888.889892578125,0.0559097714722157,0.0,63.8545837402344,22.4776630401611,9.36112594604492,0.0,0.0,2.78597950935364,7.22648334503174,0.0,1.0,0.0,176.9443359375,3.80039072036743,5.30542707443237,0.0,-308.333862304688,0.409966439008713,5.31056833267212,3.75798892974854,-17.1596336364746,2.87208461761475,3.83611392974854,1.61739206314087,27.0,3.51675915718079,0.0,1.0,0.896752774715424,3.49413561820984,121.570281982422,30.74,0.258716732263565,0.148414939641953,27.0,-211.84196472168,3.48651432991028,0.0,4.98299980163574,7.0,0.944090247154236,5.70043992996216,-11.7895927429199,9.0,0.0,0.0,337.0,0.0641500279307365,0.0320750139653683,0.0,-0.311485946178436,7.0,0.0,108.5327,128.0,0.0,2.0,19.1564903259277,0.0,9.0,12.4127569198608
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,4.04189395904541,0.0,3.41692137718201,6.05052995681763,2.24134039878845,0.0,1.5157356262207,0.0,0.36030524969101,7.70458602905273,0.0,0.877664387226105,36.1146011352539,22.0483283996582,1.70331835746765,0.0,134.073997497559,0.0,0.0,0.0,5.0,3.37362122535706,0.0,0.0,0.337056964635849,0.528958976268768,83.9955596923828,-0.32957997918129,0.0,0.0,2.0,0.0,-0.0645515322685242,1.41421353816986,0.444444444444444,1.0,0.0158113874495029,0.342060387134552,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.466405034065247,0.0,0.0,0.0,0.0,0.0,310.049987792969,0.662943065166473,6.0,1.0,0.648236930370331,0.0,0.0,0.90750002861023,0.0,0.040587492287159,0.0,1.0,0.0,1.0,90.3535766601562,0.0,1.46000003814697,127.0,88.3492584228516,0.153753504157066,3.0,5.53173494338989,10.0,1.0,0.0,10.0,9.08881187438965,0.0,4.76033067703247,10.0,4.48000001907349,0.808403134346008,0.90824830532074,0.0,0.0,0.0,0.400000005960464,5.0,0.16666667163372,1.0,10.5834131240845,5.0,0.0,12.6289024353027,40.0,10.0,10.744101524353,4.7603305785124,3.0,13.5189418792725,2.0,4.48,0.5,1.30333185195923,0.0,12.5744714736938,370.547027587891,2.0,1.0,0.0,1.48899304866791,11.4906749725342,0.0,0.0,2.0,1.64746475219727,0.0,377.6416015625,1.0,9.0,0.281515568494797,0.0,10.0,427.261840820312,21.0,,349.820404052734,76.75,0.0,285.181396484375,266.973541259766,0.0,0.0,0.0,0.0,0.157751485705376,13.6432771682739,0.0,15.9982604980469,-0.112928420305252,0.091986671090126,0.0,0.0,-0.0836131647229195,120.309631347656,0.0268922243267298,360.987457275391,11.9963998794556,0.394298076629639,38.8149032592773,1.0,0.173548206686974,1.32987570762634,1.1186,0.0,0.25,0.0,2.0,0.0,0.0,244.743286132812,0.666666686534882,1.0,0.0,6.03434610366821,239.314117431641,0.227521136403084,0.0,21.0387229919434,14.9839658737183,2.95896434783936,0.0,0.0,0.376960664987564,2.38121271133423,0.333333343267441,1.0,0.0,124.433654785156,0.366807729005814,0.88113397359848,0.5,-121.673332214355,0.469172567129135,0.327708035707474,0.504345059394836,-23.8309383392334,0.239603415131569,0.823556244373322,0.0,9.0,0.333333343267441,0.0,1.0,0.0,0.0,45.9380378723145,76.75,0.253991484642029,0.238686218857765,9.0,-44.9189872741699,0.930290102958679,0.0,0.92900002002716,3.0,0.772478878498077,4.32192802429199,-8.79783344268799,4.0,0.0,2.0,72.0,0.0,0.0,0.0,-0.355057150125504,4.0,,37.6945,40.0,0.0,0.0,8.14626407623291,1.0,4.0,4.57458591461182
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.55873084068298,0.0,,,2.05209517478943,0.0,1.41861128807068,0.0,,6.5589337348938,0.0,0.492799282073975,7.91300010681152,,,0.0,92.0529975891113,0.20412415266037,5.0,0.0,4.0,3.51624727249146,0.0,0.0,,0.0680413842201233,,,3.30192732810974,0.0,0.0,0.0,,2.82842707633972,0.142857142857143,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,0.0,0.0,0.0,1.0,79.0199966430664,,7.0,0.0,,5.0,0.0,-0.346500009298325,0.0,,0.0,0.0,0.0,0.0,,1.0,1.78999996185303,43.0,,,1.0,,4.0,1.0,0.0,5.14285707473755,,0.0,2.34375,2.0,1.1851851940155,,0.20412415266037,0.0,0.0,0.0,0.5,1.0,0.0,0.0,,2.0,0.0,8.54893779754639,30.0,5.14285714285714,7.99627590179443,2.34375,1.0,9.32836818695068,0.0,1.18518518518519,0.0,0.492799282073975,0.0,5.10656118392944,216.849029541016,0.0,0.0,0.0,0.594861328601837,2.66418385505676,5.0,0.0,0.0,0.20412415266037,0.0,229.107192993164,0.0,7.0,,0.0,7.0,260.798461914062,11.0,0.0,100.654312133789,30.2099990844727,0.0,,39.8707580566406,0.0,0.0,0.144337564706802,0.0,0.315179973840714,7.24682807922363,0.102062076330185,16.0007247924805,-0.123790875077248,-0.113162949681282,1.0,0.102062076330185,0.13036136329174,,-0.0509975180029869,,11.9939661026001,,,0.0,,,1.0921,0.0,0.0,0.333333343267441,0.0,0.0,3.0,,1.0,0.0,0.0,3.62589764595032,,,1.0,13.0711717605591,,1.91954565048218,0.0,0.0,0.106345199048519,1.13327074050903,0.0,0.0,0.0,,0.100116394460201,0.659336924552917,0.0,,,0.0185185186564922,0.358319312334061,,0.084078885614872,0.120062246918678,0.0185185186564922,7.0,0.0,0.0,0.0,0.0,0.0,,30.21,0.203258097171783,,7.0,,,0.0,1.057000041008,0.0,,3.80735492706299,,1.0,0.039283711463213,0.0,44.0,0.0226804614067078,0.00925925932824612,1.0,-0.39732152223587,3.0,0.0,24.0955,30.0,0.0,0.0,5.11288404464722,0.0,1.0,3.4318516254425
-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%29,7.5752387046814,0.0,10.6843357086182,14.3665914535522,5.72019958496094,0.0,4.05061149597168,0.0,0.73228132724762,10.3184604644775,1.0,3.19717860221863,81.6709976196289,85.7792739868164,2.64426851272583,0.0,287.06099319458,1.93070554733276,6.0,1.21269464492798,11.0,4.10146331787109,0.0,0.0,0.38536873459816,0.474745899438858,105.05290222168,-0.685645520687103,11.577112197876,0.0,0.0,0.0,-0.0740018412470818,10.9631490707397,0.421052631578947,0.0,0.0587843731045723,0.185648679733276,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.483353853225708,0.0,0.0,0.0,0.0,0.0,1027.06005859375,0.614631235599518,7.0,1.0,1.09354782104492,6.0,0.0,1.22479999065399,0.0,0.045217152684927,0.0,1.0,0.0,1.0,235.139953613281,1.0,2.23000001907349,804.0,418.359436035156,0.0722501277923584,4.0,17.2987613677979,25.0,1.0,0.0,17.0526313781738,3.98644590377808,0.0,9.03125,7.0,5.87755107879639,0.818179786205292,1.10649311542511,0.0,0.0,0.0,0.454545468091965,2.0,0.319035589694977,5.0,42.0871810913086,3.0,0.0,36.6944198608398,86.0,17.0526315789474,24.2323989868164,9.03125,4.0,30.3392391204834,1.0,5.87755102040816,0.0,2.52585816383362,1.0,32.1542167663574,1175.71276855469,1.0,0.0,0.0,2.76043796539307,31.9696884155273,6.0,0.0,0.0,3.69580769538879,0.0,1289.5498046875,0.0,19.0,0.184056773781776,0.0,19.0,1617.03442382812,37.0,0.0,1647.79052734375,66.5599975585938,0.0,513.470153808594,1444.73779296875,0.0,2.0,0.0,0.0,0.423909604549408,22.795726776123,0.0833333358168602,34.9698524475098,-0.160487040877342,-0.164350301027298,2.0,0.107038088142872,0.148728415369987,141.804153442383,0.00216780556365848,1100.47216796875,11.9962062835693,0.524708032608032,73.7397003173828,0.0,0.30776983499527,1.66057527065277,-0.1265,2.0,0.5,0.0,0.0,0.0,4.0,380.163604736328,0.833333313465118,0.0,0.0,12.0700979232788,676.384582519531,0.169844761490822,0.0,43.046272277832,27.9678516387939,7.09253787994385,0.0,0.0,0.910252571105957,4.93624353408813,0.0,1.0,0.0,238.359451293945,1.15270662307739,3.12122869491577,0.142857149243355,-424.087554931641,0.652513325214386,1.29520225524902,2.16621041297913,-45.7718467712402,1.44670987129211,1.50013506412506,0.788060188293457,19.0,2.10257887840271,0.0,0.0,0.385311663150787,0.0,147.430816650391,71.01,0.295597225427628,0.155233219265938,19.0,-262.307922363281,1.03798806667328,0.0,-0.565999984741211,3.0,0.83015525341034,5.24792766571045,-28.310941696167,8.0,0.0,2.0,317.0,0.0277777779847383,0.0320644564926624,0.0,-0.349701702594757,10.0,0.0,78.3026,86.0,0.0,1.0,14.2507123947144,0.0,8.0,9.07891750335693
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,5.01850748062134,0.0,3.60237288475037,6.43307018280029,2.60683298110962,0.0,2.82353281974792,1.0,0.641661167144775,9.56506633758545,0.0,1.02022004127502,42.6464004516602,25.0297298431396,1.8374742269516,0.0,124.097996711731,0.888071179389954,0.0,0.0,4.0,4.75880908966064,0.0,1.0,0.249256014823914,1.49456429481506,47.5312232971191,-0.148542150855064,1.5,0.25,3.0,0.0,-0.0417492911219597,4.1601676940918,0.0,0.0,0.0,0.49388512969017,2.0,0.0,2.0800838470459,0.0,0.0,0.0,2.0,0.346178650856018,0.0,0.0,0.0,0.0,0.0,486.010009765625,0.750743985176086,4.0,0.0,0.447399944067001,0.0,0.0,1.94889998435974,0.0,0.0238155741244555,0.0,0.0,0.0,0.0,111.202819824219,0.0,2.33999991416931,109.0,66.2704467773438,0.154393345117569,3.0,3.52764582633972,11.0,1.0,0.0,8.10000038146973,23.4749660491943,0.0,2.55999994277954,0.0,2.28571438789368,0.649446964263916,1.78445708751678,0.0,0.0,0.25,0.25,1.0,0.0,2.0,12.0222501754761,1.0,0.0,10.7744693756104,50.0,8.1,10.3320922851562,2.56,1.0,15.6641836166382,0.0,2.28571428571429,0.94494080543518,1.60760700702667,0.0,11.6641836166382,578.768005371094,0.0,3.57165241241455,0.0,3.65504050254822,10.3283681869507,0.0,0.0,2.40187382698059,3.25038290023804,0.0,642.936950683594,0.0,10.0,0.285629451274872,2.0800838470459,10.0,873.716613769531,24.0,0.0,624.490844726562,17.0699996948242,0.0,337.3369140625,376.789611816406,0.0,0.0,0.0,0.0,0.124263778328896,16.2628974914551,0.0589255653321743,15.9949169158936,-0.0354303121566772,-0.0288949124515057,0.0,0.235702261328697,0.0151210743933916,193.006744384766,-0.0129277408123016,229.359130859375,11.8999996185303,0.40325528383255,25.2338275909424,0.0,0.16998291015625,1.24351155757904,2.3218,0.0,0.0,0.0,3.0,0.0,0.0,288.937438964844,0.333333343267441,0.0,0.0,6.8998122215271,172.189987182617,0.123500026762486,0.0,25.9771022796631,9.16585540771484,3.69568800926208,0.0,0.0,1.14101088047028,3.97477006912231,0.0,2.0,0.0,95.9307022094727,2.11472511291504,1.81756365299225,0.0,-57.1691436767578,0.494077652692795,1.65225005149841,1.66589295864105,-16.0679721832275,0.580510377883911,3.79821109771729,0.415213376283646,10.0,0.5,0.0,0.0,0.0,1.0,36.9206695556641,17.07,0.155949324369431,0.261582762002945,10.0,-22.0025825500488,0.993223190307617,0.0,1.98199999332428,0.0,0.876499950885773,4.32192802429199,-6.18405055999756,0.0,0.0,0.0,70.0,0.0360843911767006,0.122984565794468,1.0,-0.294357568025589,3.0,0.0,41.779,50.0,0.0,1.0,7.77602100372314,0.0,0.0,4.49480056762695
-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%29,14.7718133926392,0.0,8.51540946960449,17.8532867431641,10.860032081604,0.0,8.51923656463623,0.0,4.06537294387817,11.9645519256592,0.0,6.93633079528809,113.709701538086,268.563415527344,6.62027645111084,0.0,432.34999370575,4.97932291030884,16.0,3.83591842651367,13.0,6.39494514465332,0.0,0.0,0.481194794178009,1.62494599819183,200.199142456055,-1.19159233570099,3.48769187927246,0.0646305605769157,3.0,0.0,-0.0812639445066452,17.4492378234863,0.125,0.0,0.344697833061218,0.144153594970703,11.0,4.0,0.0,0.0201003775000572,0.0,0.0,0.0,0.492454946041107,2.0,0.0,0.0,2.0,0.0,1630.10998535156,0.518805205821991,27.0,3.0,1.28472781181335,17.0,0.0,1.25709998607635,0.0,0.0576949007809162,0.0,0.0,0.0,0.0,306.051452636719,0.0,2.33999991416931,2399.0,757.881408691406,0.152218505740166,3.0,34.0351409912109,53.0,4.0,1.0,24.638671875,1.62160563468933,0.0,9.09440040588379,3.0,5.50676393508911,0.510628998279572,4.49929523468018,0.0,0.0,0.577350258827209,0.461538463830948,7.0,1.34128963947296,0.0,97.5071105957031,9.0,0.262188702821732,48.3967666625977,164.0,24.638671875,51.7024192810059,9.0944,8.0,64.9798049926758,1.0,5.50676378772112,0.766309440135956,7.44308948516846,2.0,69.1001434326172,2426.29956054688,3.0,3.15662884712219,0.0,10.3020887374878,66.1468048095703,17.0,1.0,6.50509548187256,14.6900253295898,0.0,2875.71923828125,0.0,32.0,0.370815575122833,0.0,30.0,4276.69189453125,48.0,0.0,4469.6083984375,170.449996948242,0.0,567.860717773438,3942.80078125,0.0,0.0,0.0,0.0,0.543857991695404,33.9497261047363,0.168957859277725,31.9735279083252,-0.212716683745384,0.000404077698476613,8.0,0.491633713245392,-0.113961592316628,28.8870677947998,0.0560646504163742,1901.96203613281,11.9989995956421,0.413260370492935,106.728706359863,2.0,0.10772443562746,1.47914016246796,5.8558,0.0,4.30676078796387,0.0,0.0,0.0,6.0,398.473449707031,0.857142865657806,0.0,0.0,17.0673828125,986.747802734375,0.260655671358109,0.0,59.0562744140625,44.3131370544434,10.1495666503906,0.0,0.0,2.81330037117004,8.40797328948975,0.0,0.0,0.0,369.586395263672,3.07616209983826,5.63296222686768,0.0,-915.214172363281,0.573424816131592,3.81333756446838,3.58156704902649,-62.4155731201172,2.51046848297119,1.58030045032501,1.50457644462585,32.0,12.5511426925659,0.0,0.0,0.92621511220932,0.0,283.864471435547,176.11,0.317825496196747,0.120115883648396,32.0,-702.939270019531,2.71760058403015,0.0,2.15599989891052,0.0,0.739344358444214,5.90689039230347,-47.9388961791992,4.0,0.0,3.0,637.0,0.0629317909479141,0.171208724379539,0.0,-0.357075423002243,12.0,0.0,106.4566,164.0,0.0,5.0,22.4303569793701,0.0,4.0,13.7857303619385
-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%29,9.30733489990234,0.0,3.42416882514954,7.26694965362549,8.54344654083252,0.0,7.15808343887329,0.0,1.15417337417603,15.1798362731934,0.0,5.76642847061157,71.7750015258789,35.6025390625,2.43247580528259,0.0,384.812990188599,3.09830212593079,0.0,1.31312894821167,6.0,5.2109375,0.0,3.0,0.848227441310883,2.56434440612793,215.734909057617,-1.72541677951813,0.0,0.324377715587616,0.0,0.0,-0.165737599134445,0.0,0.1,0.0,2.61752843856812,0.162827834486961,2.0,0.0,0.0,1.0214809179306,0.0,0.0,1.0,0.386767625808716,0.0,0.0,0.0,0.0,0.0,234.100006103516,0.15177258849144,3.0,2.0,0.308727294206619,0.0,0.0,2.4423999786377,0.0,0.0300169140100479,0.0,2.0,0.0,0.0,37.8652610778809,2.0,1.35000002384186,540.0,77.0233917236328,0.194071114063263,0.0,7.48882484436035,46.0,2.0,0.0,15.3900003433228,5.1333270072937,0.0,4.01388883590698,3.0,1.36979782581329,0.737203598022461,3.01980042457581,0.0,0.0,0.291666656732559,0.333333343267441,2.0,2.50982856750488,0.0,16.5888633728027,4.0,0.857122421264648,68.374397277832,112.0,15.39,33.0387916564941,4.01388888888889,4.0,73.9143829345703,0.0,1.36979785969084,0.0,9.0721492767334,2.0,145.584228515625,2100.45629882812,2.0,0.0,0.0,16.669075012207,129.548065185547,0.0,0.0,0.0,29.0289497375488,0.0,2755.24291992188,0.0,20.0,0.334731340408325,0.0,19.0,4812.90283203125,23.0,0.0,4915.38671875,74.5999984741211,0.0,283.751647949219,2932.30615234375,0.0,6.0,0.0833333358168602,2.38110160827637,0.657990097999573,8.80882835388184,0.588782012462616,34.9739608764648,-0.121664300560951,0.114036560058594,0.0,2.0444324016571,-0.171507894992828,-347.869842529297,-0.719654262065887,1016.02758789062,11.9985370635986,0.534965038299561,97.7767486572266,0.0,0.103398159146309,1.33287823200226,0.5641,6.0,1.62865054607391,0.0,0.0,0.0,0.0,75.8083648681641,0.5,0.0,0.0,13.168984413147,154.205139160156,0.431913316249847,0.0,34.7951736450195,14.9930458068848,6.99517583847046,0.0,0.0,8.7282886505127,7.53335857391357,0.0,4.0,0.0,423.678192138672,14.6585521697998,7.72673320770264,0.0,-861.822448730469,0.411145627498627,22.8885707855225,5.53736019134521,-82.7836990356445,3.75348925590515,5.96531772613525,2.00239324569702,20.0,7.18623638153076,0.0,0.0,0.71689248085022,9.59415340423584,211.621566772461,80.26,0.267359584569931,0.13060587644577,20.0,-430.46875,1.41030502319336,0.0,1.2849999666214,0.0,0.568086683750153,5.24792766571045,-41.3493461608887,2.0,0.0729166641831398,2.0,188.0,0.54183828830719,1.89923989772797,0.0,-0.332215249538422,5.0,0.0,68.704,112.0,0.0,0.0,14.9641017913818,4.0,2.0,8.45213508605957
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,4.26168012619019,0.0,9.10999870300293,11.1356515884399,2.89565467834473,0.0,1.84216499328613,0.0,0.809457540512085,7.66523551940918,0.0,0.84427398443222,39.3918991088867,39.9253082275391,1.07171022891998,0.0,158.095996856689,0.501885175704956,0.0,0.321114271879196,8.0,3.36379647254944,0.0,0.0,0.301969438791275,0.120710678398609,85.7254257202148,-0.328564077615738,5.67623996734619,0.0,1.0,0.0,-0.0656018033623695,1.34123075008392,0.636363636363636,1.0,0.0158113874495029,0.307399660348892,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.526333093643188,0.0,0.0,0.0,0.0,0.0,544.049987792969,0.698030531406403,6.0,1.0,0.759506523609161,0.0,0.0,-0.766099989414215,0.0,0.0356924422085285,0.0,0.0,0.0,1.0,120.262351989746,0.0,1.67999994754791,241.0,130.853927612305,0.0856656432151794,2.0,6.14938306808472,12.0,1.0,0.0,12.0,10.3652019500732,0.0,7.63888883590698,12.0,6.25,0.709003686904907,0.5,0.0,0.0,0.0,0.5,5.0,0.16666667163372,5.0,19.4760456085205,5.0,0.0,14.6289024353027,46.0,12.0,12.744101524353,7.63888888888889,3.0,14.5189418792725,2.0,6.25,0.0,1.08925569057465,0.0,14.4082860946655,469.340362548828,2.0,1.91925978660583,0.0,1.17258894443512,12.4906749725342,0.0,0.0,0.142857149243355,0.71129447221756,0.0,469.53076171875,1.0,11.0,0.0962413549423218,0.0,12.0,492.973571777344,27.0,,452.365234375,76.75,0.0,329.3505859375,355.061614990234,0.0,0.0,0.0,0.0,0.157817542552948,18.0161056518555,0.0,15.9982614517212,-0.112798593938351,0.0917155593633652,0.0,0.0,-0.0830141082406044,164.395462036133,0.0257975775748491,451.632019042969,11.996319770813,0.389111369848251,42.0448112487793,1.0,0.363569766283035,1.49943995475769,2.0429,0.0,0.25,0.0,4.0,0.0,0.0,289.735748291016,1.0,1.0,0.0,7.28542280197144,315.2529296875,0.206529453396797,0.0,27.2258949279785,14.8150768280029,4.10312223434448,0.0,0.0,0.203561648726463,2.58905863761902,0.333333343267441,1.0,0.0,125.340270996094,0.164600849151611,1.56651949882507,0.5,-136.379058837891,0.583995580673218,0.10823579877615,0.873744070529938,-27.2297344207764,0.465486645698547,0.586909234523773,0.227304011583328,11.0,0.0,0.0,1.0,0.126759469509125,0.0,52.0257377624512,76.75,0.253991901874542,0.214491844177246,11.0,-56.6076774597168,0.953942775726318,0.0,2.33899998664856,6.0,0.793470561504364,4.58496236801147,-11.3024091720581,7.0,0.0,2.0,139.0,0.0,0.0,0.0,-0.355061531066895,7.0,,46.9985,46.0,0.0,0.0,9.39734077453613,0.0,7.0,5.71874380111694
-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%29,5.86857414245605,0.0,5.81165742874146,9.03277778625488,4.32235813140869,0.0,1.95284569263458,0.0,1.69405090808868,7.8368878364563,1.0,1.09341299533844,47.9440994262695,45.1036338806152,1.82662105560303,0.0,204.100996017456,0.655150592327118,0.0,0.444619983434677,10.0,3.21732497215271,0.0,0.0,0.394261330366135,0.315277129411697,208.562591552734,-0.702621936798096,2.38110160827637,0.0,1.0,0.0,-0.103098750114441,3.63971734046936,0.5,0.0,0.0415165759623051,0.18759723007679,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.360776036977768,0.0,0.0,0.0,0.0,0.0,574.080017089844,0.605738699436188,6.0,2.0,1.07950043678284,0.0,0.0,-1.51010000705719,0.0,0.0563501641154289,0.0,1.0,0.0,1.0,144.89533996582,1.0,1.35000002384186,460.0,258.221252441406,0.154382154345512,1.0,13.4792060852051,17.0,2.0,0.0,15.0,4.34884071350098,0.0,8.18685150146484,15.0,6.97577857971191,0.736966729164124,1.04044008255005,0.0,0.0,0.0,0.5,6.0,0.402368932962418,3.0,21.2672729492188,7.0,0.0,19.5378284454346,62.0,15.0,16.7406558990479,8.18685121107266,6.0,21.2899646759033,2.0,6.9757785467128,0.0,2.41421365737915,1.0,21.6776790618896,575.878845214844,2.0,0.608220219612122,0.0,1.70710682868958,14.9889516830444,0.0,0.333333343267441,0.622369885444641,1.49162459373474,0.0,595.547302246094,1.41421353816986,14.0,0.202221393585205,0.0,15.0,673.410461425781,29.0,0.0,619.081665039062,128.580001831055,0.0,280.522644042969,465.187927246094,0.0,0.0,0.0,0.0,0.45179757475853,18.5408973693848,0.0,15.9992923736572,-0.260185122489929,0.0969710946083069,0.0,0.0,-0.0804552808403969,103.430450439453,0.0449165627360344,871.609802246094,11.996319770813,0.464280426502228,77.9841156005859,2.0,0.232547327876091,1.34835875034332,-2.3458,0.0,0.984629690647125,0.0,0.0,0.0,0.0,296.257843017578,1.0,1.0,0.0,8.32858562469482,527.9677734375,0.42643404006958,0.0,29.2631015777588,27.5600337982178,4.2748236656189,0.0,0.0,0.478459000587463,2.87393641471863,0.31622776389122,2.0,0.0,192.827392578125,0.300994545221329,1.65558159351349,0.142857149243355,-343.642028808594,0.523302257061005,0.222132593393326,0.75258082151413,-50.4240760803223,0.387283235788345,2.28040194511414,0.18934066593647,14.0,0.965489387512207,0.0,1.0,0.0995018929243088,0.0,94.3090362548828,133.03,0.295271992683411,0.154790803790092,14.0,-168.070251464844,1.39449977874756,0.0,-3.08800005912781,5.0,0.57356595993042,4.90689039230347,-24.6616725921631,7.0,0.0,3.0,218.0,0.0,0.0,0.0,-0.349744528532028,9.0,0.0,52.2264,62.0,0.0,0.0,11.8449354171753,0.0,7.0,6.98526954650879
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,6.79689693450928,0.0,5.49615621566772,9.52200317382812,5.41425704956055,0.0,4.96176481246948,0.0,0.812794864177704,,0.0,3.45436930656433,36.029598236084,47.1604118347168,3.30289578437805,0.0,188.144995689392,2.29371356964111,6.0,1.22197389602661,6.0,,0.0,0.0,0.259056210517883,1.10153687000275,0.0,-0.18577928841114,4.50879764556885,0.129099443554878,3.0,0.0,-0.0185661409050226,7.18623638153076,0.0625,0.0,0.182469353079796,0.288316011428833,6.0,0.0,1.67081260681152,0.0288675129413605,0.0,0.0,0.0,0.241981089115143,0.0,0.0,0.0,0.0,0.0,690.030029296875,0.740943789482117,12.0,0.0,0.531359612941742,6.0,0.0,1.01540005207062,0.0,0.0310646127909422,0.0,0.0,0.0,0.0,129.622344970703,0.0,2.45000004768372,318.0,92.9572219848633,0.0759242624044418,3.0,5.4345121383667,26.0,1.0,0.0,11.484375,0.0,0.0,4.10763883590698,1.0,1.96875,0.718124628067017,1.67619574069977,0.0,0.0,0.20412415266037,0.5,3.0,0.484410911798477,0.0,24.5145130157471,3.0,0.0833333358168602,16.4944458007812,80.0,11.484375,17.2458248138428,4.10763888888889,0.0,25.7167625427246,0.0,1.96875,0.94494080543518,3.28246593475342,0.0,27.9936656951904,1044.25732421875,0.0,3.86175179481506,0.0,6.07522583007812,25.4913864135742,6.0,0.0,3.32610726356506,8.21102619171143,0.0,1241.07421875,1.0,16.0,0.346869856119156,2.0800838470459,15.0,1823.44653320312,29.0,0.0,1816.60241699219,,0.0,418.260925292969,1313.25146484375,0.0,0.0,0.0,0.0,0.0753476917743683,16.9228973388672,0.122617043554783,,-0.0392419509589672,0.010010564699769,2.0,0.297409504652023,0.00809386279433966,201.554748535156,-0.017004081979394,299.951171875,,0.436310112476349,20.7586059570312,1.0,0.182904407382011,1.21816623210907,3.4349,0.0,0.0,0.0,0.0,0.0,4.0,309.907836914062,1.0,0.0,0.0,9.18942642211914,222.246963500977,0.0,1.0,33.457103729248,12.9931144714355,4.98448848724365,0.0,0.0,1.55802476406097,4.39161586761475,0.0,1.0,0.0,108.353096008301,2.36946034431458,2.75434899330139,0.0,-77.7042236328125,0.539875090122223,2.73772287368774,2.12017226219177,-7.7654914855957,1.24250483512878,1.03103721141815,0.698824942111969,16.0,2.38110160827637,0.0,0.0,0.300667107105255,1.31037068367004,45.3198661804199,32.67,,0.105061553418636,16.0,-32.5006408691406,0.722951054573059,0.0,1.06299996376038,0.0,1.0,4.90689039230347,-3.24800181388855,1.0,0.0,0.0,152.0,0.0439152084290981,0.100574560463428,1.0,,5.0,0.0,59.2462,80.0,0.0,3.0,11.0520420074463,0.0,1.0,7.05967855453491
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,4.72284078598022,0.0,5.72343921661377,8.02958583831787,3.80187177658081,0.0,3.1080687046051,0.0,5.29404306411743,9.15949249267578,1.0,2.60960268974304,52.7025985717773,21.3361797332764,2.29919290542603,0.0,134.116996765137,1.43704426288605,10.0,0.811929047107697,6.0,5.73497915267944,0.0,0.0,0.38981169462204,0.262891709804535,21.8242511749268,-0.2733014523983,8.78097438812256,0.0,0.0,0.0,-0.0342837981879711,10.6178750991821,0.0,0.0,0.0277777779847383,0.431352555751801,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.186546847224236,0.0,0.0,0.0,2.0,0.0,331.010009765625,0.61018830537796,11.0,0.0,0.42781001329422,11.0,0.0,0.75110000371933,0.0,0.0465419292449951,0.0,0.0,0.0,0.0,87.0963439941406,0.0,2.45000004768372,144.0,61.0642471313477,0.000866066780872643,0.0,6.64324712753296,14.0,0.0,0.0,7.63888883590698,9.4139461517334,0.0,3.1640625,0.0,1.60000002384186,0.825667262077332,0.622008442878723,0.0,0.0,0.0,0.5,1.0,0.0833333358168602,0.0,13.2150812149048,1.0,0.0,11.3599882125854,56.0,7.63888888888889,12.1661853790283,3.1640625,1.0,16.3323707580566,1.0,1.6,0.0,1.29197371006012,0.0,14.3323707580566,657.628723144531,0.0,0.0,0.0,1.95425176620483,8.33237075805664,11.0,0.0,0.0,2.71106457710266,0.0,748.883422851562,0.0,12.0,0.286340147256851,0.0,11.0,990.101684570312,20.0,0.0,836.441589355469,26.0200004577637,0.0,355.981018066406,432.028717041016,0.0,0.0,0.0,0.0,0.0153828430920839,9.17886257171631,0.151374712586403,14.0030794143677,-0.00503009604290128,-0.00247596204280853,1.0,0.282117545604706,-0.000175877154106274,83.2594375610352,-9.36767992243404e-06,264.883636474609,11.8500003814697,0.518250107765198,30.5363864898682,0.0,0.284595340490341,1.24029564857483,2.422,0.0,0.0,0.0,0.0,0.0,7.0,230.532363891602,1.0,0.0,0.0,6.11880207061768,161.628890991211,0.0577658712863922,0.0,24.7011375427246,17.5837860107422,3.60405921936035,0.0,0.0,0.482122391462326,2.60658812522888,0.0,0.0,0.0,147.272918701172,0.609116733074188,1.773521900177,0.0,-103.254737854004,0.535498678684235,0.679712653160095,1.20779895782471,-12.952600479126,0.829344630241394,0.564151227474213,0.363746374845505,12.0,1.65096366405487,0.0,0.0,0.17153961956501,0.0,55.6404876708984,26.02,0.123880438506603,0.177004963159561,12.0,-39.0101852416992,0.00695415772497654,0.0,1.67700004577637,0.0,0.942234098911285,4.45943164825439,-4.89356088638306,0.0,0.0,1.0,108.0,0.0518340393900871,0.0737416818737984,0.0,-0.302460759878159,5.0,0.0,48.3604,56.0,0.0,2.0,7.68179845809937,0.0,0.0,5.36017322540283
-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,7.52682495117188,0.0,8.56086158752441,11.5702257156372,6.45066022872925,0.0,5.41139984130859,0.0,1.63349974155426,9.62836265563965,0.0,4.00326442718506,7.40290021896362,37.3348579406738,3.00929832458496,0.0,222.138995170593,2.89882826805115,5.0,1.97235119342804,9.0,3.42927932739258,0.0,0.0,0.473658680915833,0.335732460021973,52.064395904541,-0.576938152313232,6.86643552780151,0.0,0.0,0.0,-0.0540672577917576,10.1808624267578,0.105263157894737,0.0,0.0592991858720779,0.244399026036263,7.0,0.0,0.0,0.0,0.0,0.200000002980232,0.0,0.483100146055222,0.0,0.0,0.0,0.0,1.0,404.059997558594,0.526341319084167,17.0,0.0,0.64110803604126,15.0,1.0,-0.1875,0.0,0.0401401221752167,0.0,0.0,0.0,0.0,121.904350280762,4.0,2.00999999046326,510.0,148.485137939453,5.66795415579691e-06,0.0,9.29673480987549,24.0,2.0,0.0,12.055401802063,0.604644179344177,0.0,4.93827152252197,3.0,2.29072308540344,0.73223340511322,1.10549890995026,0.0,0.0,0.0,0.444444447755814,3.0,0.358304977416992,0.0,25.7629432678223,3.0,0.0,20.4033718109131,92.0,12.0554016620499,21.7682266235352,4.93827160493827,2.0,31.5116806030273,0.0,2.29072315558802,0.0,2.82367992401123,0.0,28.2619762420654,926.654541015625,0.0,0.0,0.0,4.23187971115112,24.3769435882568,5.0,0.0,0.0,5.29344415664673,0.0,1110.23303222656,0.577350258827209,19.0,0.260089844465256,0.0,17.0,1585.07202148438,24.0,0.0,1339.57861328125,76.2600021362305,0.0,429.191284179688,1113.43127441406,0.0,0.0,0.214076176285744,0.0,0.384926021099091,14.1244487762451,0.411054402589798,15.9969272613525,-0.209177553653717,-0.0547844134271145,2.0,0.671273171901703,0.150061786174774,25.3538055419922,-0.0731065422296524,586.191650390625,11.9884147644043,0.504258871078491,45.3378372192383,1.0,0.304928362369537,1.55008697509766,3.0257,0.0,0.5,0.666666686534882,0.0,0.0,2.0,253.304748535156,0.800000011920929,0.0,0.0,8.60783767700195,308.536895751953,0.108184479176998,3.0,29.7335510253906,19.3176612854004,4.92225551605225,0.0,1.0,0.724245607852936,3.46727204322815,0.0,1.0,0.0,227.950942993164,0.964957296848297,2.44121479988098,0.0,-277.65478515625,0.562727987766266,0.964431703090668,1.67827200889587,-26.0201759338379,0.99939888715744,0.03515625,0.550380885601044,19.0,2.52506470680237,0.0,0.0,0.30786919593811,0.0,109.702690124512,76.26,0.27791365981102,0.193092212080956,19.0,-133.622940063477,6.55795083730482e-05,0.0,2.58500003814697,0.0,0.891815543174744,5.08746290206909,-12.5223579406738,2.0,0.0628882050514221,0.0,260.0,0.104837149381638,0.120751820504665,5.0,-0.332781732082367,8.0,0.0,61.716,92.0,0.0,0.0,11.8280630111694,0.0,2.0,8.25401973724365
-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%2C1-5H3,19.522518157959,1.0,9.30481433868408,20.8221302032471,16.3239517211914,0.0,14.0724639892578,1.0,0.216067925095558,12.7248973846436,0.0,11.1420593261719,47.8146018981934,441.836029052734,7.40357685089111,0.0,585.339984893799,8.44656085968018,6.0,6.51268815994263,25.0,4.8863673210144,1.0,1.0,0.261978417634964,3.03668212890625,32.2405700683594,-0.669751644134521,0.0,0.219913199543953,5.0,0.0,-0.0393490865826607,38.9654388427734,0.291666666666667,0.0,0.972487211227417,0.121911883354187,7.0,0.0,7.5461630821228,0.179558381438255,0.0,0.0,12.0,0.387670576572418,0.0,0.0,0.0,0.0,0.0,8924.0498046875,0.738021552562714,7.0,0.0,1.88676297664642,6.0,0.0,-2.59859991073608,0.0,0.0267848894000053,0.0,5.0,0.0,1.0,502.910675048828,1.0,5.19999980926514,8379.0,1285.69848632812,0.197565734386444,9.0,18.2520503997803,79.0,1.0,0.0,35.3107643127441,0.0416629426181316,0.0,15.4799995422363,8.0,7.84765625,0.763043940067291,3.69371318817139,0.0,0.0,0.235702261328697,0.479999989271164,3.0,1.10567438602448,15.0,137.62287902832,3.0,0.203263133764267,61.3344345092773,236.0,35.3107638888889,53.398307800293,15.48,3.0,76.6710510253906,0.0,7.84765625,1.54697179794312,8.62204551696777,0.0,85.8773727416992,3793.55859375,0.0,12.0341920852661,0.0,14.8657922744751,87.629867553711,6.0,0.0,8.45406913757324,20.7547798156738,0.0,4542.79345703125,0.0,48.0,0.355562895536423,2.24225974082947,44.0,6729.41943359375,100.0,0.0,7348.12646484375,29.5400009155273,0.0,793.247680664062,6702.08447265625,0.0,2.0,0.0833333358168602,0.25,0.461381554603577,66.9135894775391,0.47696790099144,34.969856262207,-0.227630451321602,-0.0861458033323288,2.0,1.06582605838776,0.133353546261787,392.968048095703,-0.0011835447512567,2110.37280273438,11.8999996185303,0.444926530122757,54.5928230285645,0.0,0.0851535275578499,1.31574165821075,10.4663,2.0,0.0,0.5,20.0,0.0,4.0,609.228149414062,0.923076927661896,0.0,0.0,29.7734088897705,1557.50073242188,0.0390563644468784,0.0,113.044410705566,22.1106128692627,19.0037002563477,0.0,0.0,7.09309577941895,16.6085777282715,0.0,4.0,0.0,216.260116577148,12.0242528915405,13.2548694610596,0.0,-552.872131347656,0.483144581317902,16.3666038513184,10.9536046981812,-32.4822120666504,8.23471736907959,6.75272178649902,6.18428897857666,48.0,9.73582553863525,0.0,0.0,4.45480728149414,5.75059032440186,178.52018737793,29.54,0.262490808963776,0.104098469018936,48.0,-456.389465332031,4.11373949050903,0.0,4.80000019073486,7.0,0.960943639278412,6.45943164825439,-26.813684463501,14.0,0.0833333358168602,0.0,1761.0,0.399425983428955,0.893241763114929,2.0,-0.312112808227539,24.0,0.0,186.725,236.0,0.0,4.0,31.4845523834229,4.0,14.0,21.0837211608887
-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%29,6.87061214447021,0.0,6.09153318405151,9.62300968170166,5.92870044708252,0.0,3.18461728096008,0.0,0.0504400841891766,9.061354637146,0.0,1.81755936145782,57.6123008728027,52.6647148132324,2.05187582969666,0.0,250.101994514465,1.01757073402405,0.0,0.487589716911316,10.0,3.26925539970398,0.0,0.0,0.395383298397064,0.508329510688782,253.347473144531,-1.04888486862183,0.200000002980232,0.0,1.0,0.0,-0.124856807291508,3.96671056747437,0.470588235294118,0.0,0.0916609987616539,0.148254826664925,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.543184518814087,0.0,0.0,0.0,0.0,0.0,718.099975585938,0.604616701602936,6.0,5.0,1.60394561290741,0.0,0.0,-1.90499997138977,0.0,0.0640406161546707,0.0,4.0,0.0,1.0,175.258224487305,1.0,1.24000000953674,645.0,464.930358886719,0.153756573796272,1.0,18.5632400512695,26.0,2.0,0.0,18.0,5.22699594497681,0.0,8.99173545837402,18.0,5.68047332763672,0.842244505882263,1.25867366790771,0.0,0.0,0.0,0.5,10.0,0.510085582733154,1.0,24.5480670928955,10.0,0.0,24.5012474060059,78.0,18.0,20.5707473754883,8.99173553719008,8.0,27.3418636322021,5.0,5.68047337278106,0.0,3.51761436462402,0.0,34.495361328125,746.938659667969,5.0,0.31622776389122,0.0,4.11831283569336,30.858377456665,0.0,0.333333343267441,1.13216090202332,4.85045528411865,0.0,820.116760253906,1.41421353816986,17.0,0.213225990533829,0.0,18.0,1026.7890625,33.0,0.0,1072.81555175781,163.25,0.0,285.045196533203,922.999877929688,0.0,0.0,0.0,0.0,0.748675048351288,20.2941055297852,0.0,16.0016536712646,-0.212614670395851,-0.118912316858768,0.0,0.0,-0.0366232059895992,112.649726867676,-0.0994823426008224,1428.26452636719,11.9962921142578,0.519884288311005,101.700988769531,2.0,0.224763065576553,1.59974360466003,-2.8439,0.0,3.90926790237427,0.0,0.0,0.0,0.0,325.521209716797,1.0,5.0,0.0,9.48806381225586,863.552551269531,0.470562636852264,0.0,32.9958953857422,34.4790000915527,4.82691526412964,0.0,0.0,0.906187057495117,3.39213800430298,0.0,1.0,0.0,212.871475219727,0.80254328250885,2.09698867797852,0.0,-564.7119140625,0.536674797534943,0.765779078006744,0.978321194648743,-67.2219924926758,0.486869305372238,3.62902498245239,0.21563608944416,17.0,4.83240985870361,0.0,1.0,0.0790456384420395,0.0,114.608436584473,163.25,0.236468508839607,0.0891048386693001,17.0,-304.036773681641,1.47960102558136,0.0,-3.41100001335144,6.0,0.529437363147736,5.16992521286011,-36.1918258666992,8.0,0.0,5.0,251.0,0.0,0.0,1.0,-0.418066412210464,9.0,0.0,58.58,78.0,0.0,0.0,14.2925291061401,0.0,8.0,8.38264656066895
-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%2C1-2H3,9.20195770263672,5.0,14.2422885894775,20.0398807525635,7.28209543228149,0.0,5.86873388290405,0.0,0.443470031023026,9.76204872131348,0.0,4.37867212295532,93.1712036132812,194.05680847168,4.44912719726562,0.0,308.203991889954,3.17443227767944,6.0,2.29109382629395,16.0,5.0154275894165,1.0,0.0,0.18447770178318,0.321975260972977,81.1078033447266,-0.397932350635529,14.9108333587646,0.0,2.0,0.0,-0.0435670018196106,11.9529457092285,0.52,0.0,0.0555555559694767,0.175373822450638,4.0,0.0,0.0,0.0,0.0,0.0,4.0,0.438211113214493,0.0,0.0,0.0,0.0,0.0,2473.05004882812,0.815522313117981,8.0,0.0,1.75914323329926,6.0,0.0,-1.27579998970032,0.0,0.0384317636489868,0.0,0.0,0.0,0.0,373.170684814453,0.0,3.0,1767.0,804.957336425781,0.0672890469431877,8.0,17.5857944488525,29.0,0.0,0.0,20.3136005401611,1.75804543495178,0.0,12.3688888549805,12.0,7.42439746856689,0.830688774585724,0.666666686534882,0.0,1.78301441669464,0.0,0.5,5.0,0.16666667163372,11.0,88.5704650878906,5.0,0.0,27.8723449707031,110.0,20.3136,28.3209190368652,12.3688888888889,3.0,34.0953903198242,0.0,7.42439737034332,0.0625,1.79911375045776,0.0,32.8735809326172,1229.59497070312,0.0,3.93795084953308,0.0,2.95090103149414,30.9851036071777,6.0,0.0,1.04504311084747,3.88759779930115,0.0,1352.02099609375,0.0,25.0,0.222013667225838,0.0,24.0,1695.08544921875,54.0,0.0,1634.99267578125,46.1500015258789,0.0,595.342407226562,1428.64172363281,0.0,0.0,0.117851130664349,0.0,0.837394177913666,42.3762092590332,0.222222223877907,15.9989385604858,-0.519023835659027,-0.0902837142348289,4.0,0.312285453081131,0.398305952548981,426.870239257812,-0.283496201038361,1459.15417480469,11.8900003433228,0.517014861106873,55.4680824279785,0.0,0.283022969961166,1.44373798370361,3.7177,0.0,0.0,0.0,3.0,0.0,2.0,551.660217285156,1.0,0.0,0.0,14.9741163253784,1189.97277832031,0.119902104139328,1.0,57.4537887573242,25.9971752166748,8.99367046356201,0.0,0.0,0.736499011516571,5.85506391525269,0.0,0.0,0.0,124.789985656738,1.02304577827454,3.85796165466309,0.0,-269.181427001953,0.48851203918457,1.18211340904236,2.53094530105591,-29.4709091186523,1.64000129699707,1.62766563892365,0.97466778755188,25.0,3.30192732810974,0.0,0.0,0.5744309425354,0.0,84.4142150878906,46.15,0.15946426987648,0.07382932305336,25.0,-182.087829589844,1.34846448898315,0.0,3.28099989891052,4.0,0.88009786605835,5.58496236801147,-19.9356021881104,13.0,0.0294627826660872,0.0,644.0,0.0548540242016315,0.0733043998479843,0.0,-0.378762751817703,15.0,0.0,92.762,110.0,0.0,2.0,17.0373229980469,0.0,13.0,11.846866607666
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,2.55873084068298,0.0,2.12768721580505,4.12564039230347,2.05209517478943,0.0,1.41861128807068,0.0,2.72611689567566,6.7030177116394,0.0,0.492799282073975,23.9046993255615,10.5879726409912,1.53836715221405,0.0,92.0569982528687,0.20412415266037,0.0,0.0,4.0,3.12324786186218,0.0,0.0,0.224911570549011,0.100000001490116,0.0,-0.0825501680374146,4.24264049530029,0.0,0.0,0.0,-0.0230904780328274,0.0,0.142857142857143,0.0,0.0,0.443878471851349,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.417366832494736,,0.0,0.0,0.0,0.0,183.029998779297,0.775088429450989,3.0,0.0,0.284483700990677,0.0,0.0,-0.666599988937378,0.0,0.0267022754997015,0.0,0.0,0.0,1.0,82.3547286987305,0.0,1.57000005245209,43.0,30.2269763946533,0.111397512257099,2.0,2.83717155456543,4.0,1.0,0.0,5.14285707473755,1.49035620689392,0.0,2.34375,2.0,1.1851851940155,0.644001483917236,0.20412415266037,0.0,0.0,0.0,0.5,3.0,0.0,4.0,4.95803165435791,3.0,0.0,8.49444484710693,30.0,5.14285714285714,8.24582481384277,2.34375,1.0,9.21820735931396,0.0,1.18518518518519,0.0,0.492799282073975,0.0,4.99655437469482,241.054504394531,0.0,0.0,0.0,0.594861328601837,2.66418385505676,0.0,0.0,0.0,0.20412415266037,0.0,255.353698730469,1.0,7.0,0.372879594564438,0.0,7.0,290.967102050781,15.0,,100.647361755371,32.6699981689453,0.0,325.963256835938,39.5500373840332,0.0,,0.144337564706802,0.0,0.0585289783775806,10.3636560440063,0.102062076330185,15.9949169158936,-0.0315862894058228,0.032451119273901,0.0,0.102062076330185,-0.0246056914329529,179.337432861328,-0.00552362622693181,119.639556884766,11.8999996185303,0.586648046970367,16.2306079864502,1.0,0.136792168021202,1.41795992851257,0.7015,0.0,0.0,0.0,0.0,0.0,0.0,252.650344848633,1.0,0.0,0.0,4.13110256195068,92.7312393188477,0.0,1.0,15.3763437271118,8.70396137237549,2.51502966880798,0.0,0.0,0.182246178388596,1.74241960048676,0.0,0.0,0.0,73.3129119873047,0.207735031843185,1.19792556762695,0.0,-26.9083213806152,0.413945019245148,0.040824830532074,0.782087981700897,-7.52664756774902,0.157735019922256,0.444355547428131,0.040824830532074,7.0,0.0,0.0,0.0,0.0,0.0,23.8973159790039,32.67,0.097747191786766,0.122495785355568,7.0,-8.7711238861084,0.459586054086685,0.0,0.46000000834465,0.0,1.0,3.80735492706299,-2.45341062545776,1.0,0.111803397536278,0.0,44.0,0.0500000007450581,0.020412415266037,0.0,-0.162973523139954,3.0,,24.3822,30.0,0.0,0.0,5.11288404464722,0.0,1.0,3.4318516254425
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,2.91228413581848,1.0,2.55604243278503,4.52091217041016,2.30209517478943,0.0,1.59538793563843,0.0,0.454635232686996,6.49152898788452,0.0,1.10517168045044,25.5237998962402,12.0272541046143,1.4988009929657,0.0,108.055997848511,0.348461717367172,0.0,0.144337564706802,5.0,3.01718497276306,0.0,0.0,0.274273335933685,0.0577350258827209,18.9099655151367,-0.137871935963631,3.96540641784668,0.0,0.0,0.0,-0.0361893773078918,0.0,0.125,0.0,0.0,0.546015024185181,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.297429203987122,0.0,0.0,0.0,0.0,0.0,200.039993286133,0.725726664066315,4.0,0.0,0.364808857440948,0.0,0.0,-0.820699989795685,0.0,0.0322242379188538,0.0,0.0,0.0,1.0,82.6930236816406,0.0,1.46000003814697,64.0,41.5681953430176,0.103091724216938,2.0,3.67179536819458,7.0,1.0,0.0,6.125,10.3251256942749,0.0,3.11111116409302,2.0,1.79999995231628,0.551067411899567,0.20412415266037,0.0,0.0,0.0,0.400000005960464,4.0,0.0,4.0,5.72083425521851,4.0,0.0,10.2689142227173,34.0,6.125,9.96519756317139,3.11111111111111,0.0,11.2696714401245,0.0,1.8,0.0,0.492799282073975,0.0,8.9372091293335,258.424560546875,0.0,0.0,0.0,0.594861328601837,3.83036923408508,0.0,0.0,0.0,0.492799282073975,0.0,270.599090576172,1.0,8.0,0.331526249647141,0.0,8.0,301.802093505859,16.0,0.0,206.690292358398,41.9000015258789,0.0,318.647644042969,65.7576675415039,0.0,0.0,0.0,0.0,0.135464951395988,10.9596557617188,0.102062076330185,15.9977855682373,-0.0385059863328934,-0.0434911251068115,0.0,0.0721687823534012,0.0417371280491352,152.391494750977,-0.0228160358965397,169.683731079102,11.9969358444214,0.557099223136902,23.0935363769531,1.0,0.174036517739296,1.28833425045013,0.6331,0.0,0.0,0.333333343267441,0.0,0.0,0.0,244.974548339844,0.666666686534882,0.0,0.0,4.53935098648071,123.144004821777,0.0560199655592442,1.0,16.1783447265625,10.8775367736816,2.67005133628845,0.0,0.0,0.105219885706902,1.69775724411011,0.0,0.0,0.0,92.5830535888672,0.119935870170593,1.07511615753174,0.0,-46.539722442627,0.433805853128433,0.105219885706902,0.647994935512543,-12.2160005569458,0.398262977600098,0.673548519611359,0.0730223581194878,8.0,0.0,0.0,0.0,0.0166666675359011,0.0,31.2521152496338,41.9,0.0981993824243546,0.141729697585106,8.0,-15.7098379135132,0.466068595647812,0.0,0.564999997615814,0.0,0.943980038166046,4.0,-4.12360382080078,1.0,0.0,0.0,60.0,0.0456435456871986,0.020412415266037,0.0,-0.30132383108139,4.0,0.0,25.4672,34.0,0.0,0.0,5.81999111175537,0.0,1.0,3.9318516254425
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,5.38715791702271,0.0,4.57618856430054,8.77278137207031,4.05209493637085,0.0,2.83282470703125,0.0,0.0677776038646698,8.06334781646729,0.0,1.98017168045044,47.1974983215332,46.4830360412598,3.13950681686401,0.0,188.144995689392,1.38397324085236,0.0,0.967147946357727,8.0,3.46332454681396,0.0,0.0,0.156223297119141,0.100000001490116,0.0,-0.123793967068195,22.045597076416,0.0,0.0,0.0,-0.0140962572768331,0.0,0.0666666666666667,0.0,0.0,0.205598652362823,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.477938860654831,0.0,0.0,0.0,0.0,0.0,1311.03002929688,0.84377670288086,3.0,0.0,0.668622851371765,0.0,0.0,-2.97059988975525,0.0,0.0251063741743565,0.0,0.0,0.0,1.0,200.374176025391,0.0,2.45000004768372,397.0,158.779861450195,0.120496101677418,2.0,5.96208524703979,17.0,1.0,0.0,13.0666666030884,0.0,0.0,9.2421875,2.0,6.97577857971191,0.720463633537292,0.20412415266037,0.0,0.0,0.0,0.25,3.0,0.0,12.0,22.5231266021729,3.0,0.0,16.4944458007812,62.0,13.0666666666667,16.2458248138428,9.2421875,1.0,17.2182064056396,0.0,6.9757785467128,0.0,0.492799282073975,0.0,18.3289241790771,807.391662597656,0.0,0.0,0.0,0.594861328601837,18.3289241790771,0.0,0.0,0.0,0.492799282073975,0.0,828.443725585938,1.0,15.0,0.357869058847427,0.0,15.0,878.677368164062,39.0,0.0,903.368896484375,32.6699981689453,0.0,487.31201171875,901.614990234375,0.0,0.0,0.0,0.0,0.0583857148885727,27.8549671173096,0.0,15.9949188232422,-0.0322742648422718,0.0289573762565851,0.0,0.0,-0.0211942940950394,335.053039550781,-0.00434269849210978,386.154205322266,11.8999996185303,0.552543818950653,19.1039123535156,1.0,0.141226142644882,1.50572729110718,3.8223,0.0,0.0,0.0,8.0,0.0,0.0,411.182525634766,0.333333343267441,0.0,0.0,9.7879571914673,325.827911376953,0.0,1.0,40.1250305175781,12.234637260437,6.51502990722656,0.0,0.0,0.182246178388596,4.57084655761719,0.0,0.0,0.0,76.1294860839844,0.207735031843185,3.19792556762695,0.0,-60.3262825012207,0.475244581699371,0.182246178388596,2.19630146026611,-6.86927556991577,1.5070766210556,8.82446479797363,1.03317749500275,15.0,0.0,0.0,0.0,0.70759528875351,0.0,37.0988121032715,32.67,0.097393698990345,0.0567370988428593,15.0,-29.3977222442627,1.05708587169647,0.0,4.59000015258789,0.0,1.0,4.90689039230347,-3.34748029708862,1.0,0.0,0.0,196.0,0.0,0.0,0.0,-0.163036152720451,7.0,0.0,61.3182,62.0,0.0,0.0,10.7697381973267,0.0,1.0,7.43185186386108
-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%2C4-5H2,9.86524486541748,0.0,7.47231721878052,12.9048719406128,7.78614473342896,0.0,6.83472537994385,0.0,0.528472244739532,11.4791316986084,0.0,4.08220100402832,80.2148971557617,104.749603271484,3.86907172203064,0.0,294.179993629456,3.17876505851746,6.0,1.96817409992218,9.0,4.08575487136841,0.0,1.0,0.275888323783875,0.808241426944733,144.803100585938,-0.655875086784363,8.80267429351807,0.0559016987681389,0.0,0.0,-0.0598099492490292,8.40223407745361,0.208333333333333,0.0,0.0974764600396156,0.160570204257965,5.0,0.0,3.7579391002655,0.0161374304443598,0.0,0.25,0.0,0.453981220722198,0.0,0.0,0.0,0.0,0.0,1474.08996582031,0.724111676216125,6.0,1.0,1.72144591808319,16.0,0.0,-1.32780003547668,0.0,0.0529327392578125,0.0,0.0,0.0,2.0,218.884323120117,0.0,1.89999997615814,1000.0,520.358276367188,0.121154434978962,2.0,16.0004978179932,30.0,0.0,0.0,16.84375,0.603617131710052,0.0,7.2664361000061,4.0,4.11033010482788,0.818222939968109,1.85306262969971,0.0,0.0,0.144337564706802,0.444444447755814,5.0,0.308925569057465,6.0,46.642993927002,7.0,0.0589255653321743,27.9384860992432,116.0,16.84375,27.8774909973145,7.26643598615917,7.0,40.0928497314453,1.0,4.11032990805841,0.0,3.54271817207336,0.0,36.0095252990723,1356.07336425781,1.0,0.0,2.0,6.48503160476685,43.3934097290039,6.0,1.30587530136108,0.0,8.03734683990479,0.0,1598.54260253906,2.87443280220032,24.0,0.299814820289612,0.0,22.0,2251.80151367188,42.0,0.0,2066.90502929688,81.6500015258789,0.0,404.996643066406,2162.55151367188,0.0,0.0,0.288675129413605,0.0,0.549318730831146,28.2301406860352,0.272165536880493,19.0006065368652,-0.271008849143982,-0.011630610562861,3.0,0.272165536880493,-0.020808283239603,246.43310546875,0.0313578136265278,1307.05053710938,11.9974155426025,0.423793911933899,61.9859046936035,0.0,0.184273064136505,1.39035391807556,0.735799999999999,2.0,0.0,0.0,0.0,0.0,3.0,398.116424560547,0.800000011920929,1.0,0.0,12.0722608566284,946.450561523438,0.263374269008636,2.0,44.731861114502,29.1024074554443,7.13015699386597,0.0,0.0,1.36811327934265,5.53765869140625,0.0,0.0,4.0,151.683319091797,2.00336980819702,3.79800224304199,0.0,-360.599975585938,0.512578725814819,2.08462643623352,2.77125000953674,-32.8834953308105,1.54632544517517,1.76305282115936,0.97493827342987,24.0,1.65096366405487,0.0,0.0,0.577849209308624,1.5,83.3954544067383,81.65,0.164874985814095,0.0888064578175545,24.0,-198.257766723633,1.56348240375519,0.0,-0.587999999523163,3.0,0.736625730991364,5.45943164825439,-18.0793380737305,5.0,0.111803397536278,5.0,341.0,0.103113204240799,0.069741427898407,0.0,-0.381808757781982,8.0,0.0,70.2988,116.0,0.0,1.0,15.5791397094727,1.0,5.0,10.5662984848022
-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%29,6.00792503356934,0.0,,,3.91844439506531,0.0,2.79609513282776,0.0,1.08291244506836,7.75269746780396,0.0,1.77061343193054,23.0333995819092,,,0.0,192.089996337891,1.31662976741791,5.0,0.619699478149414,9.0,3.3362238407135,0.0,0.0,0.397728472948074,0.213915511965752,125.880256652832,-0.700454711914062,1.65096366405487,0.0,0.0,0.0,-0.0684537589550018,4.14186000823975,0.285714285714286,1.0,0.00878410506993532,0.223942279815674,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,0.0,0.0,0.0,1.0,218.080001831055,0.602271556854248,14.0,1.0,1.06068336963654,5.0,1.0,-0.309399992227554,0.0,0.0511392243206501,0.0,0.0,0.0,0.0,173.77604675293,1.0,1.24000000953674,356.0,306.043579101562,,1.0,14.7554235458374,14.0,2.0,0.0,12.0714282989502,4.73219537734985,0.0,5.77777767181396,6.0,4.3878116607666,,1.11237239837646,0.0,0.0,0.0,0.444444447755814,6.0,0.16666667163372,0.0,,5.0,0.0,18.5378284454346,64.0,12.0714285714286,17.1279373168945,5.77777777777778,4.0,23.1200561523438,3.0,4.38781163434903,0.0,1.7140154838562,0.0,18.344783782959,505.751129150391,3.0,0.0,0.0,1.81269025802612,15.0448522567749,5.0,1.0,0.0,1.80959224700928,0.0,551.054260253906,0.365148365497589,14.0,,0.0,14.0,680.2373046875,20.0,0.0,504.855743408203,127.430000305176,0.0,411.273712158203,423.690490722656,0.0,0.0,0.117851130664349,0.0,0.42872342467308,10.3912420272827,0.151374712586403,16.0169982910156,-0.199100345373154,-0.135763257741928,2.0,0.243120849132538,0.24694661796093,109.871124267578,-0.077753022313118,946.002258300781,11.9989995956421,,64.2398452758789,1.0,,,1.1273,0.0,0.550321221351624,0.793700516223907,0.0,0.0,2.0,323.512542724609,0.800000011920929,1.0,0.0,6.79843664169312,569.750244140625,0.234346702694893,1.0,22.168758392334,27.4696350097656,3.40177464485168,0.0,1.0,0.265279024839401,2.15172076225281,0.81649661064148,1.0,1.0,213.641418457031,0.263820767402649,1.15478324890137,0.125,-376.252014160156,,0.180461868643761,0.666757762432098,-36.7702102661133,0.310281664133072,0.0957283601164818,0.150962010025978,14.0,0.825481832027435,0.0,1.0,0.0548231154680252,0.0,114.758331298828,127.43,0.278227478265762,0.168795615434647,14.0,-202.105255126953,,0.0,2.30399990081787,0.0,0.765653312206268,4.80735492706299,-19.7512626647949,4.0,0.0340206921100616,3.0,194.0,0.0348563715815544,0.0299908090382814,1.0,-0.33490201830864,8.0,0.0,48.6152,64.0,0.0,0.0,10.5520420074463,0.0,4.0,6.59222412109375
-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%2C1-2H3,7.53480291366577,0.0,7.27663326263428,11.0672388076782,6.30224084854126,0.0,5.36687803268433,0.0,2.99839520454407,10.5141019821167,0.0,3.69942998886108,73.8518981933594,66.394645690918,2.38521790504456,0.0,230.161994934082,2.19055509567261,6.0,1.36769187450409,10.0,3.4320969581604,0.0,0.0,0.284967005252838,0.668660879135132,47.9569931030273,-0.335285812616348,6.97049140930176,0.0,2.0,0.0,-0.0362075790762901,9.5262804031372,0.157894736842105,0.0,0.135838285088539,0.233412593603134,5.0,0.0,0.0,0.0,0.0,0.333333343267441,2.0,0.335283130407333,0.0,0.0,0.0,0.0,0.0,990.049987792969,0.715032994747162,9.0,0.0,0.841291904449463,6.0,0.0,0.484200000762939,0.0,0.0355760417878628,0.0,2.0,0.0,2.0,211.024703979492,1.0,2.33999991416931,596.0,248.286956787109,0.126986294984818,4.0,10.4994077682495,28.0,2.0,0.0,14.4099721908569,7.67766094207764,0.0,6.43787002563477,1.0,3.32179927825928,0.78497314453125,1.145756483078,0.0,0.0,0.0,0.5,5.0,0.317509919404984,2.0,30.935001373291,5.0,0.0,20.6289024353027,90.0,14.409972299169,21.076473236084,6.43786982248521,3.0,28.9346904754639,0.0,3.32179930795848,0.25,2.80392289161682,0.0,31.3496513366699,1110.07092285156,0.0,2.98093318939209,0.0,4.99121141433716,29.8476505279541,6.0,0.0,3.26598644256592,6.55738353729248,0.0,1285.29052734375,1.0,19.0,0.215520590543747,0.0,18.0,1757.34606933594,35.0,,1783.37622070312,52.9799995422363,0.0,495.2978515625,1480.482421875,0.0,0.0,0.0,0.0,0.26007816195488,23.1405181884766,0.157617628574371,16.0168743133545,-0.158165335655212,0.0437495745718479,1.0,0.241395398974419,0.0449223928153515,233.635437011719,-0.114078253507614,639.181518554688,11.9989995956421,0.464857310056686,38.9967994689941,1.0,0.243119835853577,1.28394985198975,1.7786,0.0,0.142857149243355,0.0,0.0,0.0,5.0,388.445129394531,1.0,0.0,0.0,10.6138029098511,457.035888671875,0.0882771536707878,1.0,39.1194801330566,19.3268566131592,6.09103918075562,0.0,0.0,1.30808699131012,4.72973823547363,0.0,1.0,0.0,154.809707641602,2.06618690490723,3.27039837837219,0.0,-182.145645141602,0.483809441328049,2.28798365592957,2.49168848991394,-19.669942855835,1.42127394676208,0.23444963991642,0.754258751869202,19.0,2.94168281555176,0.0,0.0,0.32911878824234,0.0,84.1011199951172,52.98,0.23428700864315,0.199045017361641,19.0,-98.9514999389648,1.40538763999939,0.0,1.36800003051758,0.0,0.911722838878632,5.16992521286011,-10.685791015625,3.0,0.0,0.0,279.0,0.0654083490371704,0.114277958869934,0.0,-0.275275141000748,9.0,,64.4639,90.0,0.0,1.0,13.1209554672241,0.0,3.0,8.63022899627686
-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%29,10.0355644226074,0.0,,,6.67153072357178,0.0,5.80589246749878,0.0,,9.23913860321045,0.0,4.12524223327637,32.3064994812012,,,0.0,296.157994270325,3.39449071884155,11.0,2.17660784721375,10.0,3.41711711883545,0.0,0.0,,0.488340705633163,,,1.0,0.0,2.0,0.0,,4.26370668411255,0.173913043478261,0.0,0.0205692183226347,,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,3.0,0.0,0.0,1.0,627.109985351562,,20.0,2.0,,11.0,1.0,-0.344099998474121,0.0,,0.0,0.0,0.0,0.0,,2.0,1.46000003814697,1085.0,,,4.0,,29.0,2.0,0.0,18.3402652740479,,0.0,8.203125,4.0,5.55149745941162,,2.05807828903198,0.0,0.0,0.0,0.5,9.0,0.25,0.0,,8.0,0.0,28.0322742462158,110.0,18.3402646502836,27.2633380889893,8.203125,7.0,40.1103553771973,2.0,5.55149744338934,0.125,3.07525610923767,0.0,35.4770164489746,1058.01403808594,2.0,0.534522473812103,0.0,4.62275695800781,38.2806015014648,11.0,4.0612621307373,3.29121708869934,5.64115619659424,0.0,1215.79016113281,0.817190229892731,23.0,,0.0,22.0,1655.97241210938,32.0,0.0,1555.29614257812,162.809997558594,0.0,,1564.53173828125,0.0,0.0,0.117851130664349,0.0,0.732638657093048,20.7040691375732,0.20412415266037,16.0000076293945,-0.532015383243561,0.327486306428909,5.0,0.407100260257721,-0.145696371793747,,-0.0514290630817413,,11.9962329864502,,,2.0,,,2.7788,0.0,0.814325273036957,0.872871577739716,0.0,0.0,2.0,,1.0,2.0,0.0,11.4571542739868,,,2.0,36.6379318237305,,5.8409686088562,0.0,1.0,0.586177706718445,3.9720447063446,0.0,2.0,0.0,,0.709533154964447,2.12755227088928,0.0,,,0.65148651599884,1.39950120449066,,0.76995187997818,0.118404813110828,0.457437932491302,23.0,6.34884834289551,0.0,0.0,0.236771956086159,0.0,,162.81,0.278107702732086,,23.0,,,0.0,1.70799994468689,2.0,,5.45943164825439,,4.0,0.0340206921100616,2.0,356.0,0.0434052012860775,0.0508345440030098,0.0,-0.372277289628983,9.0,0.0,77.1466,110.0,0.0,0.0,16.27565574646,0.0,4.0,10.3462448120117
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,7.05539989471436,0.0,10.9373579025269,13.1272668838501,5.94414329528809,0.0,4.03467750549316,0.0,2.38546323776245,10.3384552001953,2.0,3.39886808395386,76.0034027099609,37.3279151916504,2.18034934997559,0.0,243.05199432373,2.18593811988831,12.0,1.32471287250519,9.0,6.11198806762695,0.0,0.0,0.525672972202301,0.660660147666931,38.5826835632324,-0.596798717975616,5.46963167190552,0.0,0.0,0.0,-0.0658583268523216,15.0080585479736,0.0588235294117647,0.0,0.136886715888977,0.264956295490265,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.302581906318665,0.0,0.0,0.0,0.0,0.0,489.040008544922,0.474327027797699,14.0,0.0,0.538505494594574,12.0,0.0,0.759599983692169,0.0,0.0428596548736095,0.0,0.0,0.0,0.0,105.674850463867,0.0,2.33999991416931,440.0,119.973106384277,0.000728258048184216,0.0,9.54866027832031,24.0,0.0,0.0,12.4567470550537,5.13477373123169,0.0,5.10416650772095,0.0,2.83111119270325,0.764797151088715,1.27614235877991,0.0,0.0,0.0,0.444444447755814,2.0,0.416666656732559,0.0,23.9726657867432,2.0,0.0,32.1454849243164,82.0,12.4567474048443,21.2358455657959,5.10416666666667,2.0,32.4716911315918,2.0,2.83111111111111,0.0,3.11453151702881,0.0,37.3562355041504,1160.93017578125,0.0,0.0,0.0,3.48781371116638,24.1393203735352,12.0,0.0,0.0,4.9586329460144,0.0,1333.83264160156,0.0,17.0,0.166093170642853,0.0,16.0,1811.68762207031,26.0,0.0,1717.30029296875,52.0400009155273,0.0,433.422637939453,1185.3466796875,0.0,2.0,0.0,0.0,0.0893483683466911,10.4520702362061,0.136082768440247,34.970157623291,-0.0188184101134539,-0.0431985817849636,6.0,0.350732952356339,0.0187403708696365,-24.2355556488037,0.00408648420125246,535.86962890625,11.9985237121582,0.496960997581482,51.3154640197754,0.0,0.3748839199543,1.33837532997131,3.8248,2.0,0.0,0.0,0.0,0.0,6.0,223.884887695312,0.800000011920929,0.0,0.0,9.88658905029297,254.177444458008,0.0817420557141304,0.0,34.3479309082031,20.2299842834473,5.43731164932251,0.111111111938953,0.0,1.29506874084473,4.28698444366455,0.0,0.0,0.0,248.12043762207,1.27869057655334,2.98888921737671,0.0,-281.692169189453,0.538832366466522,1.53364551067352,1.7744802236557,-31.0854816436768,1.23432004451752,0.576992154121399,0.65843939781189,17.0,5.26933193206787,0.0,0.0,0.351151168346405,0.0,117.114166259766,52.04,0.136612713336945,0.10936301201582,17.0,-132.960205078125,0.00956003833562136,0.0,1.55599999427795,0.0,0.91825795173645,5.0,-14.6725120544434,1.0,0.0,2.0,230.0,0.0481125228106976,0.106388509273529,0.0,-0.301806002855301,8.0,0.0,70.7228,82.0,0.0,2.0,11.7067422866821,0.0,1.0,7.57538747787476
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,4.26396894454956,0.0,4.98938751220703,6.75047397613525,3.00332260131836,0.0,1.95252978801727,0.0,1.60652911663055,7.63876724243164,0.0,1.44913530349731,8.38790035247803,16.4599990844727,1.66876113414764,0.0,130.081996917725,0.919957399368286,6.0,0.19245009124279,6.0,3.5094678401947,0.0,0.0,0.4679254591465,0.278470069169998,0.0,-0.243182599544525,3.30192732810974,0.0,1.0,0.0,-0.0408797189593315,5.65685415267944,0.1,0.0,0.0124225998297334,0.243821561336517,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.117646478116512,0.0,0.0,0.0,0.0,0.0,199.029998779297,0.532074570655823,9.0,0.0,0.276521116495132,6.0,1.0,0.595399975776672,0.0,0.0255804397165775,0.0,0.0,0.0,0.0,69.061653137207,0.0,1.89999997615814,120.0,35.8915977478027,0.0136769022792578,1.0,3.32026290893555,11.0,2.0,0.0,8.10000038146973,10.7975482940674,0.0,3.40828394889832,2.0,2.28571438789368,0.607918739318848,0.788675129413605,0.0,0.0,0.0,0.5,2.0,0.16666667163372,0.0,8.9408130645752,0.0,0.0,11.9089260101318,46.0,8.1,11.2731170654297,3.40828402366864,0.0,14.7710237503052,0.0,2.28571428571429,0.0,1.44868838787079,0.0,12.660737991333,407.972198486328,0.0,1.63299322128296,0.0,1.40419375896454,7.49455308914185,6.0,0.0,1.0,1.49826681613922,0.0,443.266357421875,0.0,10.0,0.247206509113312,0.0,10.0,545.638305664062,17.0,0.0,422.005798339844,34.1399993896484,0.0,360.2734375,187.31413269043,0.0,0.0,0.0,0.0,0.0585465095937252,8.90844917297363,0.0833333358168602,16.0168704986572,-0.000107118183223065,-0.0188273601233959,2.0,0.131445854902267,-0.0142387691885233,23.1112155914307,0.00449582654982805,187.235443115234,11.9989995956421,0.474111139774323,23.9438304901123,0.0,0.304337441921234,1.11897313594818,2.4264,0.0,0.5,0.0,0.0,0.0,4.0,191.692321777344,1.0,0.0,0.0,5.57311105728149,99.6232147216797,0.0,0.0,19.6915512084961,9.21595287322998,2.91012239456177,0.0,1.0,0.382407605648041,2.09265899658203,0.0,0.0,0.0,168.581115722656,0.314776986837387,1.24478983879089,0.0,-87.6122283935547,0.527215540409088,0.308771222829819,0.666479587554932,-14.727876663208,0.441318511962891,0.354501157999039,0.176395237445831,10.0,0.333333343267441,0.0,0.0,0.0202860198915005,0.0,60.735294342041,45.82,0.175347775220871,0.243258088827133,10.0,-31.5643577575684,0.0923255681991577,0.0,3.21700000762939,0.0,1.0,4.32192802429199,-5.30606269836426,1.0,0.0,0.0,88.0,0.0277777779847383,0.0402003787457943,0.0,-0.275414377450943,5.0,0.0,40.001,46.0,0.0,1.0,7.56047773361206,0.0,1.0,4.69837713241577
-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%2918,12.25,0.0,2.96157622337341,6.87090015411377,15.0,0.0,13.75,0.0,0.0,17.4356994628906,0.0,11.8125,92.3588027954102,33.4523048400879,2.13744854927063,0.0,545.545986175537,9.125,0.0,6.140625,6.0,9.8203125,1.0,10.0,1.0,5.75434112548828,0.0,-1.80262756347656,0.0,0.888375282287598,0.0,0.0,-0.149861738085747,0.0,0.0,0.0,8.13638210296631,0.0877137333154678,0.0,0.0,0.0,3.53702473640442,0.0,0.0,2.0,0.353641510009766,0.0,0.0,0.0,0.0,0.0,214.119995117188,0.0,0.0,0.0,0.0,0.0,0.0,5.84999990463257,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.24000000953674,680.0,0.0,0.257881075143814,0.0,0.0,78.0,0.0,0.0,14.3520708084106,3.34200167655945,0.0,2.33333325386047,0.0,0.478709995746613,0.588476479053497,5.0,0.0,0.0,0.75,0.333333343267441,0.0,6.40625,0.0,15.3650522232056,0.0,2.6875,114.553039550781,172.0,14.3520710059172,49.4208488464355,2.33333333333333,0.0,133.881103515625,0.0,0.478710002519526,0.0,19.625,0.0,318.319915771484,4164.9453125,0.0,0.0,0.0,42.875,321.417358398438,0.0,0.0,0.0,86.328125,0.0,6187.4697265625,0.0,26.0,0.311087131500244,0.0,22.0,12246.8056640625,22.0,0.0,13292.548828125,0.0,0.0,473.56787109375,6848.66748046875,0.125,12.0,0.875,25.576530456543,0.602841317653656,5.03999996185303,3.5625,34.9799118041992,0.102716021239758,-0.126361042261124,0.0,11.3125,-0.694082379341125,-473.56787109375,0.196705862879753,853.66650390625,11.9985313415527,0.401108771562576,70.9697036743164,0.0,0.0732738450169563,1.16490066051483,6.223,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,18.6067218780518,0.0,0.0,0.0,43.7599983215332,0.0,10.3033609390259,0.0,0.0,23.7589130401611,13.6068620681763,0.0,0.0,0.0,473.56787109375,53.3493461608887,17.2899150848389,0.0,-853.66650390625,0.410150408744812,110.983833312988,15.9015398025513,-70.9697036743164,13.7587175369263,34.2224998474121,10.7297611236572,26.0,0.0,0.0,0.0,7.26495933532715,0.0,224.266525268555,0.0,0.228884190320969,0.126115366816521,26.0,-404.269012451172,1.77187514305115,0.125,6.35799980163574,0.0,1.0,5.45943164825439,-33.6089706420898,0.0,0.941946685314178,0.0,232.0,4.06130933761597,13.5892601013184,0.0,-0.189675450325012,5.0,0.0,97.546,172.0,0.0,0.0,17.0,8.0,0.0,9.5
-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%29,7.41695213317871,0.0,5.77528762817383,10.6269121170044,6.12906551361084,0.0,5.04838275909424,0.0,0.594095408916473,9.98411464691162,0.0,4.15119504928589,63.1978988647461,65.2073364257812,3.82734775543213,0.0,220.142994880676,3.02827024459839,6.0,1.62775564193726,8.0,4.37377738952637,0.0,0.0,0.312158733606339,0.576763868331909,133.843505859375,-0.483208984136581,1.96925938129425,0.0,2.0,0.0,-0.0695197060704231,9.57081317901611,0.111111111111111,0.0,0.0959113389253616,0.213853999972343,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.43514958024025,0.0,1.0,0.0,0.0,0.0,752.049987792969,0.687841296195984,9.0,1.0,1.06475031375885,11.0,0.0,0.276100009679794,0.0,0.0385411605238914,0.0,1.0,0.0,1.0,145.674011230469,2.0,2.23000001907349,470.0,225.497436523438,0.0963851436972618,4.0,8.16241455078125,29.0,2.0,0.0,13.4320983886719,4.66518449783325,0.0,5.32544374465942,2.0,2.55999994277954,0.914157330989838,1.3893735408783,0.0,0.0,0.0,0.5,3.0,0.416814535856247,2.0,31.9397869110107,5.0,0.0,20.0433826446533,88.0,13.4320987654321,19.8272018432617,5.32544378698225,5.0,29.4599361419678,0.0,2.56,0.16666667163372,3.26715970039368,1.0,32.9862174987793,1041.53112792969,1.0,2.436678647995,0.0,5.18520259857178,31.4238185882568,6.0,0.0,3.02611374855042,7.75214290618896,0.0,1230.83728027344,0.5,18.0,0.360156148672104,0.0,17.0,1761.60913085938,31.0,0.0,1847.65576171875,70.5,0.0,326.356811523438,1454.66540527344,0.0,0.0,0.0,0.0,0.489242106676102,20.5208988189697,0.113402299582958,15.9969272613525,-0.169310256838799,0.0462423600256443,3.0,0.314383894205093,-0.407505929470062,172.889236450195,0.376046687364578,712.371337890625,11.988395690918,0.470302999019623,49.7296447753906,0.0,0.15759402513504,1.37244856357574,0.0883,0.0,0.94494080543518,0.0,0.0,0.0,2.0,316.544769287109,1.0,0.0,0.0,9.80440139770508,489.998413085938,0.290837466716766,2.0,35.0611038208008,17.7366561889648,5.53851985931396,0.0,0.0,1.17214870452881,4.11751079559326,0.0,2.0,0.0,143.655548095703,1.54383063316345,2.97862076759338,0.0,-222.372940063477,0.466995984315872,2.00089716911316,2.02296876907349,-31.9929904937744,1.48792099952698,0.0762312114238739,0.867717504501343,18.0,6.63197565078735,0.0,0.0,0.424282401800156,0.0,66.1103286743164,75.02,0.27084031701088,0.174916356801987,18.0,-102.336097717285,1.02427637577057,0.0,0.381000012159348,2.0,0.709162533283234,5.08746290206909,-14.7231845855713,2.0,0.0,1.0,204.0,0.0414556711912155,0.0965318158268929,0.0,-0.331128239631653,7.0,0.0,61.431,88.0,0.0,1.0,12.5769853591919,1.0,2.0,8.04091262817383
-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%29,6.42463445663452,0.0,,,5.28236150741577,0.0,3.99895071983337,0.0,,9.82960891723633,1.0,2.63897085189819,20.8824996948242,,,0.0,220.168997764587,2.04432225227356,10.0,1.077632188797,9.0,3.40932416915894,0.0,0.0,,0.35037836432457,,,1.31037068367004,0.0,0.0,0.0,,5.69378614425659,0.1875,0.0,0.0239986199885607,,0.0,0.0,0.0,0.0,0.0,0.0,4.0,,0.0,1.0,0.0,0.0,1.0,274.079986572266,,15.0,0.0,,10.0,1.0,-0.625999987125397,0.0,,0.0,0.0,0.0,0.0,,0.0,1.35000002384186,384.0,,,2.0,,18.0,2.0,0.0,11.484375,,0.0,4.88842964172363,2.0,2.57142853736877,,1.03745746612549,0.0,0.0,0.0,0.444444447755814,5.0,0.25,0.0,,5.0,0.0,24.89111328125,76.0,11.484375,22.1354160308838,4.88842975206612,3.0,31.9098377227783,2.0,2.57142857142857,0.0,2.38468384742737,0.0,26.0728435516357,858.672119140625,1.0,0.0,0.0,3.01090502738953,22.8837566375732,10.0,0.5,0.0,3.33648824691772,0.0,991.879455566406,0.338061690330505,16.0,,0.0,15.0,1340.83959960938,21.0,0.0,993.441223144531,138.139999389648,0.0,,866.182556152344,0.0,0.0,0.235702261328697,0.0,0.369802713394165,12.0112419128418,0.287457466125488,31.9720726013184,-0.196324601769447,-0.0423004776239395,4.0,0.499262422323227,0.155019819736481,,-0.122808493673801,,11.9989995956421,,,0.0,,,2.1201,0.0,0.5,0.666666686534882,0.0,0.0,3.0,,0.800000011920929,0.0,0.0,8.15331840515137,,,2.0,26.0267581939697,,4.75172996520996,0.0,1.0,0.661933183670044,3.43533277511597,1.15470051765442,0.0,1.0,,0.826438367366791,2.42537569999695,0.125,,,0.70060408115387,1.62788236141205,,0.845230400562286,0.391876012086868,0.508405804634094,16.0,2.52506470680237,0.0,0.0,0.251451313495636,0.0,,138.14,0.277917504310608,,16.0,,,0.0,0.989000022411346,0.0,,4.90689039230347,,3.0,0.113077633082867,2.0,215.0,0.111281804740429,0.119003258645535,0.0,-0.332738518714905,8.0,0.0,56.4481,76.0,0.0,0.0,10.8364992141724,0.0,3.0,7.20270872116089
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,2.30209517478943,1.0,6.06276655197144,7.13775205612183,1.47839784622192,0.0,0.696923434734344,0.0,3.40064716339111,6.08470726013184,0.0,0.20412415266037,26.3542995452881,14.9415559768677,0.864230692386627,0.0,92.0529975891113,0.0,0.0,0.0,5.0,3.96330833435059,0.0,0.0,0.273187577724457,0.0481125228106976,59.5478019714355,-0.193190559744835,0.333333343267441,0.0,1.0,0.0,-0.0492675602436066,1.41421353816986,0.5,0.0,0.0,0.441959112882614,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.266643792390823,0.0,0.0,0.0,0.0,0.0,154.020004272461,0.726812422275543,5.0,0.0,0.513981342315674,0.0,0.0,0.862399995326996,0.0,0.0355875007808208,0.0,0.0,0.0,0.0,96.6963424682617,2.0,1.78999996185303,50.0,68.3809356689453,0.0295267812907696,2.0,4.73462104797363,5.0,1.0,0.0,7.0,4.36751317977905,0.0,4.16666650772095,7.0,3.83999991416931,0.741032481193542,0.288675129413605,0.0,0.0,0.0,0.400000005960464,2.0,0.0,1.0,6.69952726364136,2.0,0.0,8.54893779754639,24.0,7.0,6.99627590179443,4.16666666666667,2.0,7.77074480056763,0.0,3.84,0.200000002980232,0.492799282073975,0.0,5.99627590179443,200.170608520508,0.0,2.0,0.0,0.40824830532074,3.33209204673767,0.0,0.0,0.81649661064148,0.20412415266037,1.0,184.141876220703,0.0,6.0,0.121078833937645,0.0,7.0,172.791488647461,15.0,0.0,132.582962036133,26.2999992370605,0.0,305.200988769531,74.7263870239258,0.0,0.0,0.0,0.0,0.272876739501953,11.6196556091309,0.0,15.9959173202515,-0.183973640203476,0.0750105679035187,0.0,0.0,-0.0217447988688946,165.459121704102,-0.00594064220786095,257.940093994141,11.789999961853,0.513335287570953,30.9507808685303,0.0,0.387045800685883,1.36950576305389,0.7355,0.0,0.0,0.5,0.0,0.0,0.0,265.103942871094,0.666666686534882,0.0,0.0,4.30806064605713,187.474060058594,0.163257017731667,0.0,15.7383441925049,12.9804983139038,2.10095357894897,0.0,0.0,0.0680413842201233,0.956172466278076,0.0,1.0,0.0,99.6448287963867,0.0580769516527653,0.453263133764267,0.0,-70.4660263061523,0.58952671289444,0.0240562614053488,0.201184466481209,-17.9702816009521,0.0589255653321743,0.743733763694763,0.0,6.0,0.0,0.0,0.0,0.0,0.0,36.345329284668,26.3,0.285360097885132,0.403482526540756,6.0,-25.7023963928223,0.210754841566086,0.0,0.955999970436096,3.0,0.836742997169495,3.80735492706299,-6.55463838577271,3.0,0.0,0.0,45.0,0.0,0.0,1.0,-0.31257238984108,4.0,0.0,26.83,24.0,0.0,0.0,5.69867038726807,0.0,3.0,3.30806040763855
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,2.68252205848694,0.0,3.37864899635315,5.6301646232605,1.56294882297516,0.0,1.12993609905243,0.0,0.211984843015671,8.25900745391846,0.0,0.288675129413605,38.6747016906738,18.0439414978027,1.53754937648773,0.0,144.96799659729,0.144337564706802,0.0,0.0,6.0,5.33647203445435,0.0,0.0,0.416275262832642,0.223606795072556,3.71100640296936,-0.274609535932541,2.94168281555176,0.0,1.0,0.0,-0.0695474445819855,0.0,0.571428571428571,0.0,0.0,0.458673775196075,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.445654660463333,0.0,0.0,0.0,0.0,0.0,268.029998779297,0.583724737167358,0.0,0.0,0.385073065757751,0.0,0.0,1.65050005912781,0.0,0.0266305897384882,0.0,0.0,0.0,1.0,68.1659164428711,0.0,1.67999994754791,75.0,44.9678688049316,0.126810878515244,4.0,3.10985374450684,6.0,0.0,0.0,8.0,1.70214128494263,0.0,5.14285707473755,8.0,5.0,0.682194530963898,0.288675129413605,0.0,0.0,0.0,0.5,0.0,0.0,4.0,8.70483875274658,0.0,0.0,23.7854957580566,28.0,8.0,11.4020309448242,5.14285714285714,1.0,11.2358455657959,1.0,5.0,0.0,0.40824830532074,0.0,10.8845453262329,388.758178710938,1.0,1.63299322128296,0.0,0.55258584022522,12.8069496154785,0.0,0.0,0.0,0.288675129413605,0.0,369.235046386719,0.0,7.0,0.273091375827789,0.0,8.0,357.774169921875,19.0,0.0,289.829040527344,3.24000000953674,0.0,338.016235351562,200.916656494141,0.0,2.0,0.0,0.0,0.194723755121231,14.8452768325806,0.0,34.9701538085938,-0.0948336124420166,-0.0846392065286636,0.0,0.0,0.141528129577637,57.2220497131348,-0.0368702225387096,225.431503295898,11.9985771179199,0.425792247056961,32.8666534423828,0.0,0.200073301792145,1.34930682182312,-0.0213,2.0,0.0,0.0,0.0,0.0,0.0,199.474639892578,1.0,0.0,0.0,6.54342746734619,131.589950561523,0.0108595564961433,0.0,21.5947227478027,9.10039806365967,3.68323659896851,0.0,0.0,0.31622776389122,2.43716931343079,0.0,0.0,0.0,142.252593994141,0.47037199139595,1.27053391933441,0.0,-93.8415603637695,0.477859914302826,0.253546267747879,0.97746455669403,-23.7662563323975,0.253546267747879,2.72415018081665,0.143747225403786,7.0,0.0,0.0,1.0,0.0,0.0,48.6115837097168,4.44,0.105477936565876,0.0936203524470329,7.0,-32.0682182312012,0.713966071605682,0.0,1.59300005435944,2.0,0.989140450954437,4.0,-8.12157726287842,4.0,0.0,0.0,61.0,0.0,0.0,0.0,-0.302606374025345,5.0,0.0,40.1947,28.0,0.0,0.0,6.40577745437622,0.0,4.0,3.80806040763855
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,2.85162401199341,0.0,4.29012537002563,6.11876726150513,1.9711971282959,0.0,1.3690824508667,0.0,7.85927772521973,7.13175678253174,0.0,0.696923434734344,32.6351013183594,18.2276000976562,1.08753669261932,0.0,124.054997444153,0.144337564706802,0.0,0.0,6.0,3.20545434951782,0.0,0.0,0.272240787744522,0.100000001490116,102.727233886719,-0.293222516775131,2.94168281555176,0.0,0.0,0.0,-0.0797972083091736,0.0,0.625,0.0,0.0,0.366119414567947,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.469813466072083,0.0,0.0,0.0,0.0,0.0,252.050003051758,0.727759182453156,3.0,2.0,0.78384792804718,0.0,0.0,-0.987999975681305,0.0,0.0589849688112736,0.0,0.0,0.0,1.0,81.5413436889648,0.0,1.35000002384186,102.0,87.8257675170898,0.121120013296604,4.0,6.60893535614014,8.0,1.0,0.0,9.0,7.66359901428223,0.0,6.125,9.0,4.5,0.704835057258606,0.20412415266037,0.0,0.0,0.0,0.5,5.0,0.0,4.0,8.65108108520508,5.0,0.0,12.0433835983276,32.0,9.0,9.91000843048096,6.125,3.0,9.88239097595215,2.0,4.5,0.0,0.492799282073975,0.0,10.1034860610962,268.402252197266,2.0,0.0,0.0,0.679412364959717,9.43529987335205,0.0,0.0,0.0,0.492799282073975,0.0,265.09375,1.0,8.0,0.177737876772881,0.0,9.0,265.697113037109,19.0,,229.585571289062,73.129997253418,0.0,232.003112792969,159.579406738281,0.0,0.0,0.0,0.0,0.250739067792892,12.55006980896,0.0,16.0169315338135,-0.0786714255809784,-0.0701884999871254,0.0,0.0,0.0912355184555054,152.475830078125,-0.0843341127038002,360.528137207031,11.9989995956421,0.456180244684219,46.4546051025391,1.0,0.275856584310532,1.52007853984833,-1.0456,0.0,0.56462162733078,0.0,0.0,0.0,0.0,243.603088378906,1.0,2.0,0.0,5.0255298614502,262.377685546875,0.30689549446106,0.0,18.3139305114746,19.7440586090088,2.64748525619507,0.0,0.0,0.182246178388596,1.48252630233765,0.0,0.0,0.0,91.1272506713867,0.1709805727005,0.831697821617126,0.0,-98.1504669189453,0.594084858894348,0.0705412477254868,0.424317121505737,-26.7105484008789,0.136514842510223,0.976144015789032,0.0223606806248426,8.0,0.0,0.0,0.0,0.0,0.0,30.5030574798584,73.13,0.17384572327137,0.194774657487869,8.0,-32.8539390563965,0.741105139255524,0.0,-1.692999958992,2.0,0.69310450553894,4.16992521286011,-8.94083023071289,5.0,0.0,2.0,70.0,0.0,0.0,0.0,-0.395336389541626,5.0,,31.5396,32.0,0.0,0.0,7.11288404464722,0.0,5.0,4.34606504440308
-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%29,21.4922695159912,2.0,17.9457035064697,28.0978546142578,13.6391639709473,0.0,10.2030916213989,0.0,0.10327073931694,11.1920433044434,1.0,7.80283355712891,161.808502197266,690.70703125,5.71538829803467,0.0,662.365983009338,4.33341693878174,0.0,2.8762583732605,21.0,3.94511389732361,3.0,0.0,0.345384538173676,1.8962630033493,366.721496582031,-1.96409392356873,14.2584552764893,0.0,4.0,0.0,-0.093409113585949,35.7020988464355,0.63265306122449,0.0,0.191798701882362,0.0690142884850502,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.488202482461929,0.0,0.0,0.0,0.0,0.0,9214.16015625,0.654615461826324,3.0,7.0,3.7225935459137,0.0,0.0,-4.60459995269775,0.0,0.0351281650364399,0.0,10.0,0.0,0.0,702.206359863281,6.0,3.44000005722046,11054.0,3993.22802734375,0.15790393948555,4.0,37.681999206543,67.0,6.0,0.0,50.0,1.90451967716217,0.0,27.5625,50.0,24.1229667663574,0.943778574466705,4.36735963821411,0.0,0.333333343267441,0.0,0.476190477609634,11.0,0.733301997184753,14.0,207.545303344727,15.0,0.0,61.9770240783691,226.0,50.0,54.8117485046387,27.5625,16.0,76.2852096557617,4.0,24.1229672532858,0.60151731967926,6.76315259933472,4.0,78.1247863769531,2751.74194335938,7.0,7.78535652160645,0.0,8.44970035552979,91.8885192871094,0.0,0.0,8.43891620635986,12.2703666687012,0.0,3028.30224609375,0.0,49.0,0.203410133719444,0.0,50.0,3817.12817382812,109.0,0.0,4121.736328125,288.510009765625,0.0,668.991088867188,4517.76220703125,0.0,0.0,0.0,0.0,1.58742237091064,73.4192123413086,0.0,16.0093593597412,-0.684777438640594,0.217532187700272,0.0,0.0,0.176066890358925,320.274353027344,-1.26083564758301,5889.77392578125,11.9961042404175,0.413227051496506,133.127670288086,0.0,0.229014441370964,1.3569393157959,-3.49139999999999,0.0,7.8836121559143,3.92770051956177,9.0,0.0,0.0,677.993469238281,0.90909093618393,3.0,0.0,29.6468296051025,3855.53686523438,0.354076534509659,0.0,112.31078338623,36.382682800293,17.3447036743164,0.0,0.0,2.86808753013611,13.6074419021606,0.0,6.0,0.0,357.719116210938,3.33178734779358,8.61160182952881,0.0,-2034.23681640625,0.455509811639786,3.65672850608826,5.67879629135132,-96.7449951171875,3.60171437263489,21.2023410797119,2.13798570632935,49.0,18.2536315917969,0.0,0.0,1.36850333213806,0.0,370.494171142578,301.45,0.283436745405197,0.0462505519390106,49.0,-2106.88452148438,4.4367618560791,0.0,1.73099994659424,20.0,0.645923495292664,6.64385604858398,-100.200004577637,31.0,0.0,8.0,1620.0,0.0,0.0,0.0,-0.39342188835144,20.0,0.0,170.6585,226.0,0.0,0.0,38.5513114929199,4.0,31.0,23.26194190979
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,3.8120710849762,0.0,6.68824148178101,8.61427783966064,2.70689940452576,0.0,1.63259243965149,0.0,3.30225229263306,7.78607320785522,0.0,1.04337978363037,41.4679985046387,28.0538749694824,1.23585224151611,0.0,148.076996803284,0.402368932962418,0.0,0.0833333358168602,7.0,3.3711256980896,0.0,0.0,0.371431618928909,0.229099437594414,120.365310668945,-0.462558478116989,2.40685200691223,0.0,0.0,0.0,-0.0921959355473518,2.14913988113403,0.6,0.0,0.0,0.315609008073807,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.440286844968796,0.0,0.0,0.0,0.0,0.0,374.049987792969,0.628568410873413,3.0,2.0,0.782781064510345,0.0,0.0,-0.342500001192093,0.0,0.050560187548399,0.0,1.0,0.0,1.0,106.053596496582,1.0,1.57000005245209,176.0,132.072738647461,0.0801209285855293,3.0,8.53063869476318,11.0,1.0,0.0,11.0,14.6327676773071,0.0,6.69421482086182,11.0,5.28925609588623,0.875546514987946,0.492799282073975,0.0,0.0,0.0,0.428571432828903,5.0,0.0,3.0,13.7347602844238,5.0,0.0,14.0433835983276,42.0,11.0,11.910008430481,6.69421487603306,3.0,13.2144832611084,2.0,5.28925619834711,0.0,0.921654641628265,0.0,13.9889516830444,406.188507080078,2.0,1.51967132091522,0.0,1.09341299533844,12.4355783462524,0.0,0.0,0.200000002980232,1.17466759681702,1.0,411.59375,1.0,10.0,0.143465578556061,0.0,11.0,443.177154541016,23.0,,398.604095458984,73.129997253418,0.0,290.39306640625,326.5283203125,0.0,0.0,0.0,0.0,0.254033863544464,14.7364835739136,0.0,16.0169315338135,-0.064105212688446,-0.0765813440084457,0.0,0.0,0.0156038934364915,105.621078491211,0.00143692304845899,511.533660888672,11.9989995956421,0.353734880685806,58.6382713317871,1.0,0.332310140132904,1.29520893096924,-0.491,0.0,0.669432938098907,0.0,0.0,0.0,0.0,258.189727783203,0.75,2.0,0.0,6.18023014068604,321.533874511719,0.29303190112114,0.0,23.167516708374,20.7680206298828,3.22244954109192,0.0,0.0,0.271764934062958,2.07832026481628,0.0,0.0,0.0,152.568649291992,0.280407935380936,1.08756589889526,0.0,-189.999771118164,0.501187145709991,0.20635224878788,0.591231405735016,-37.8702507019043,0.267434865236282,0.117306247353554,0.0949491783976555,10.0,0.0,0.0,0.0,0.0166666675359011,0.0,62.6688499450684,73.13,0.17403319478035,0.168862283229828,10.0,-78.0439987182617,0.690183877944946,0.0,-1.04100000858307,3.0,0.706968069076538,4.45943164825439,-15.5555238723755,6.0,0.0,2.0,105.0,0.0,0.0,1.0,-0.39327597618103,6.0,,40.6576,42.0,0.0,0.0,8.69023418426514,0.0,6.0,5.23991203308105
-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%2C1-3H3,11.4497766494751,1.0,9.63151454925537,14.4276475906372,10.0531797409058,0.0,8.49035167694092,2.0,4.35433435440063,12.5839948654175,0.0,6.93322563171387,91.5783004760742,117.562400817871,3.02646207809448,0.0,300.2279920578,5.38246870040894,0.0,4.33130502700806,12.0,4.0418062210083,0.0,2.0,0.172083988785744,2.00180125236511,98.5839080810547,-0.251303762197495,10.5026302337646,0.20412415266037,3.0,0.0,-0.0362229272723198,20.5622844696045,0.0740740740740741,0.0,0.758997678756714,0.213890850543976,2.0,0.0,6.72457647323608,0.154462784528732,0.0,0.0,9.0,0.430824011564255,0.0,0.0,0.0,0.0,0.0,2697.03002929688,0.827916026115417,3.0,0.0,1.20905148983002,0.0,0.0,0.554099977016449,0.0,0.0348515510559082,0.0,4.0,0.0,0.0,329.832275390625,1.0,3.44000005722046,1250.0,481.672271728516,0.122658342123032,3.0,13.8844585418701,48.0,2.0,0.0,17.4156379699707,0.292385697364807,0.0,6.02055168151855,4.0,2.64412069320679,0.963443279266357,2.71815133094788,0.0,0.0,0.235702261328697,0.5,3.0,1.08504247665405,8.0,51.5498733520508,3.0,0.23848395049572,26.3234062194824,140.0,17.4156378600823,28.3283672332764,6.02055164954029,3.0,45.7670211791992,0.0,2.64412070759625,0.388067483901978,6.69865083694458,0.0,50.3246421813965,2061.10766601562,0.0,5.90816974639893,0.0,11.0493059158325,41.9925537109375,0.0,0.0,4.98152256011963,15.3331117630005,0.0,2570.13842773438,0.0,27.0,0.20976822078228,1.77338373661041,24.0,4063.06591796875,54.0,0.0,4335.7607421875,43.3699989318848,0.0,532.596374511719,3458.48876953125,0.0,0.0,0.0833333358168602,0.25,0.390694141387939,36.6282081604004,0.428855359554291,15.9969301223755,-0.18057207763195,-0.00281045073643327,0.0,0.957115232944489,0.00770367262884974,413.9482421875,-0.0109257949516177,921.747436523438,11.8999996185303,0.458143830299377,44.8608093261719,0.0,0.250680088996887,1.42095339298248,4.45,0.0,0.0833333358168602,0.447213590145111,9.0,0.0,0.0,522.564270019531,1.0,0.0,0.0,15.2683506011963,763.129455566406,0.156189769506454,0.0,59.3697891235352,21.9976119995117,9.74446964263916,0.0,0.0,5.0820951461792,9.15160655975342,0.0,3.0,0.0,108.616027832031,8.40726089477539,8.10033226013184,0.0,-158.617980957031,0.531985521316528,11.3521718978882,6.73385620117188,-22.8631992340088,5.28741025924683,0.3070268034935,3.90157699584961,27.0,5.91708946228027,0.0,0.0,2.88096141815186,5.27934312820435,68.5562973022461,43.37,0.258329272270203,0.17683082818985,27.0,-100.116539001465,1.76967144012451,0.0,3.77500009536743,2.0,0.843810260295868,5.58496236801147,-14.4308004379272,2.0,0.0721687823534012,0.0,472.0,0.327493518590927,0.699958086013794,1.0,-0.312500804662704,11.0,0.0,92.264,140.0,0.0,1.0,17.1125202178955,3.0,2.0,11.3430080413818
-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,8.36366748809814,2.0,,,7.18527793884277,0.0,5.54163694381714,0.0,,9.7629337310791,0.0,5.05364370346069,25.7005996704102,,,0.0,317.94199180603,3.56174755096436,12.0,2.5759220123291,9.0,6.6611008644104,0.0,0.0,,0.890355944633484,,,1.53261888027191,0.0,0.0,0.0,,12.8930206298828,0.0,0.0,0.242063492536545,,0.0,0.0,0.0,0.0,0.0,0.0,12.0,,0.0,0.0,0.0,0.0,0.0,270.059997558594,,14.0,0.0,,12.0,0.0,2.66899991035461,0.0,,0.0,0.0,0.0,0.0,,0.0,2.11999988555908,571.0,,,0.0,,31.0,0.0,0.0,13.0050001144409,,0.0,4.83555555343628,0.0,2.40000009536743,,1.60947573184967,0.0,0.333333343267441,0.0,0.444444447755814,2.0,0.5,0.0,,2.0,0.0,50.3999519348145,100.0,13.005,29.1353168487549,4.83555555555556,0.0,48.2706336975098,0.0,2.4,0.0,3.86641621589661,0.0,65.4706115722656,1362.29150390625,0.0,0.0,0.0,4.97002696990967,42.8632583618164,12.0,0.0,0.0,8.09933853149414,0.0,1614.326171875,0.0,20.0,,0.0,18.0,2323.45483398438,22.0,0.0,2298.24780273438,18.4599990844727,0.0,,1653.79333496094,0.0,4.0,0.0,0.0,0.523164927959442,9.88482761383057,0.16666667163372,34.9720077514648,-0.147959813475609,-0.22543115913868,8.0,0.536491930484772,-0.067031167447567,,0.0605561919510365,,11.9985237121582,,,0.0,,,6.1982,4.0,0.0,0.0,0.0,0.0,4.0,,0.800000011920929,0.0,0.0,11.6614713668823,,,1.0,34.1111717224121,,6.39368438720703,0.0,0.0,1.91560888290405,5.25902843475342,0.0,0.0,0.0,,1.77332270145416,3.85741233825684,0.0,,,2.30344223976135,2.19124722480774,,1.61290204524994,7.12356090545654,0.932097136974335,20.0,9.51926708221436,0.0,0.0,0.555804252624512,0.0,,18.46,0.168600007891655,,20.0,,,0.0,4.15999984741211,0.0,,5.16992521286011,,0.0,0.0,0.0,280.0,0.0520833320915699,0.152568072080612,0.0,-0.355713248252869,8.0,0.0,73.072,100.0,0.0,0.0,12.861442565918,0.0,0.0,8.54171371459961
-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%2C17H2,8.53448677062988,0.0,8.1758975982666,11.5617256164551,7.78956651687622,0.0,6.83024263381958,0.0,0.84326708316803,12.0512847900391,1.0,5.66599321365356,86.3414001464844,43.5010032653809,3.24275827407837,0.0,373.966993331909,3.65047097206116,12.0,2.53844237327576,8.0,6.01527261734009,0.0,0.0,0.570268034934998,1.01051509380341,72.2919769287109,-0.75006228685379,3.81983685493469,0.0,0.0,0.0,-0.077862337231636,14.0497217178345,0.0,0.0,0.262178868055344,0.228440493345261,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.31678718328476,0.0,0.0,0.0,0.0,0.0,442.049987792969,0.429731965065002,17.0,0.0,0.565217971801758,12.0,0.0,1.20550000667572,0.0,0.0336739085614681,0.0,0.0,0.0,0.0,104.154815673828,0.0,2.45000004768372,592.0,136.992767333984,0.0123744886368513,0.0,8.1615982055664,38.0,2.0,0.0,13.9591836929321,4.0234203338623,0.0,5.080078125,0.0,2.08601188659668,0.885336756706238,1.54314255714417,0.0,0.0,0.0,0.5,3.0,0.656827688217163,0.0,28.1461296081543,3.0,0.0,107.425109863281,106.0,13.9591836734694,33.1357192993164,5.080078125,3.0,56.2714385986328,1.0,2.08601177003169,0.0,4.3491005897522,0.0,76.1769180297852,1727.15197753906,0.0,0.0,0.0,7.69994640350342,118.756385803223,12.0,0.0,0.0,12.7544097900391,0.0,2103.46752929688,0.0,21.0,0.280473530292511,0.0,19.0,3153.36572265625,26.0,0.0,3470.5986328125,60.1599998474121,0.0,420.0205078125,2836.1240234375,0.0,0.0,0.0,0.0,0.302769124507904,11.4884490966797,0.16573129594326,78.91943359375,-0.0717527121305466,0.0102145653218031,7.0,0.453905135393143,-0.0514332093298435,-69.1876525878906,-0.180026113986969,647.528869628906,11.9988346099854,0.497125327587128,54.9106826782227,0.0,0.280363976955414,1.35336148738861,3.5692,2.0,0.200000002980232,0.0,0.0,0.0,5.0,211.562408447266,1.0,0.0,0.0,12.7085199356079,278.263854980469,0.146841645240784,0.0,38.1115493774414,16.5780849456787,7.06558513641357,0.0,0.0,2.17456483840942,5.91639375686646,0.0,2.0,0.0,280.750061035156,3.44091868400574,4.4208607673645,0.0,-369.265014648438,0.539448976516724,4.74156284332275,3.58255457878113,-38.3325996398926,2.28682661056519,1.45323026180267,1.42971575260162,21.0,17.2629127502441,0.0,0.0,0.776680588722229,0.0,138.216751098633,60.16,0.197130918502808,0.148967191576958,21.0,-181.79377746582,0.143070444464684,0.0,1.80400002002716,0.0,0.853158354759216,5.24792766571045,-18.8716163635254,0.0,0.0,1.0,250.0,0.0614449754357338,0.17352993786335,0.0,-0.300641745328903,7.0,2.0,79.5614,106.0,0.0,4.0,13.7316865921021,0.0,0.0,9.01974487304688
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,3.37694931030273,0.0,3.3238537311554,5.26193475723267,2.19858479499817,0.0,1.73736357688904,0.0,10.2918643951416,8.70703887939453,0.0,0.971404492855072,32.684398651123,11.7038335800171,1.93808114528656,0.0,124.123999595642,0.451184451580048,6.0,0.0,4.0,4.76155948638916,0.0,0.0,0.432215422391891,0.191899105906487,96.8664703369141,-0.379224181175232,1.0,0.0,0.0,0.0,-0.0858713909983635,2.14913988113403,0.0,0.0,0.0,0.39274725317955,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.354787170886993,0.0,2.0,0.0,0.0,0.0,88.0400009155273,0.567784607410431,7.0,1.0,0.498172044754028,6.0,0.0,-0.378699988126755,0.0,0.0674311593174934,0.0,0.0,0.0,0.0,54.945987701416,2.0,1.46000003814697,61.0,48.209400177002,2.64411603723147e-09,0.0,6.52548789978027,7.0,0.0,1.0,6.125,13.9253196716309,0.0,2.51999998092651,0.0,1.79999995231628,0.558733403682709,0.577350258827209,0.0,0.0,0.0,0.25,4.0,0.0,0.0,6.44189834594727,4.0,0.0,15.6221981048584,36.0,6.125,10.666618347168,2.52,2.0,15.8048448562622,2.0,1.8,0.0,0.741581618785858,0.0,11.336124420166,377.447143554688,2.0,0.0,0.0,1.09341299533844,7.77965068817139,6.0,0.5,0.0,1.02022004127502,0.0,397.783996582031,0.0,8.0,0.368321001529694,0.0,8.0,466.390472412109,12.0,0.0,316.25390625,84.8099975585938,0.0,214.216461181641,109.178558349609,0.0,0.0,0.0,0.0,0.217491880059242,9.29282760620117,0.0833333358168602,31.972677230835,-0.164597168564796,0.126476287841797,2.0,0.16666667163372,-0.108617559075356,42.1732559204102,0.037992499768734,272.942993164062,11.9985370635986,0.48434254527092,47.6898078918457,0.0,0.22375924885273,1.28824877738953,0.4709,0.0,0.0,0.0,0.0,0.0,2.0,176.62809753418,0.333333343267441,0.0,0.0,4.83798217773438,154.97282409668,0.311384707689285,1.0,15.6091718673706,20.9766826629639,2.44545483589172,0.0,0.0,0.20674255490303,1.61483955383301,0.0,0.0,0.0,134.454833984375,0.235394597053528,0.843632221221924,0.0,-117.970169067383,0.449119031429291,0.176258653402328,0.508315861225128,-26.7131252288818,0.229576617479324,0.143413692712784,0.081989161670208,8.0,0.5,0.0,0.0,0.0,0.0,41.8266067504883,84.81,0.22392526268959,0.250124216079712,8.0,-36.6985054016113,1.39131666188064e-08,0.0,-0.27700001001358,0.0,0.688615262508392,4.0,-8.30999755859375,0.0,0.0,1.0,54.0,0.0166666675359011,0.0298142395913601,0.0,-0.344622194766998,3.0,0.0,30.9488,36.0,1.0,0.0,5.98312759399414,0.0,0.0,3.78769373893738
-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%29,7.93339157104492,1.0,8.24293422698975,11.7163114547729,6.81060647964478,0.0,5.07336950302124,0.0,0.0943935886025429,9.31863594055176,0.0,3.54913663864136,65.4400024414062,66.4307861328125,2.17723107337952,0.0,297.565993309021,1.90129578113556,0.0,1.19747889041901,11.0,3.55236673355103,0.0,0.0,0.455674350261688,0.53071403503418,244.36116027832,-1.29434084892273,0.721124768257141,0.0,0.0,0.0,-0.120936639606953,4.38449954986572,0.3,0.0,0.0991452634334564,0.138348758220673,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.406928539276123,0.0,0.0,0.0,0.0,0.0,916.109985351562,0.544325649738312,6.0,5.0,1.54615437984467,0.0,0.0,-1.07469999790192,0.0,0.0611764006316662,0.0,5.0,0.0,1.0,178.079498291016,0.0,1.24000000953674,830.0,505.833953857422,0.110627517104149,4.0,20.0142383575439,32.0,1.0,0.0,18.0499992370605,4.75953912734985,0.0,8.44444465637207,9.0,4.4963264465332,0.930159211158752,1.32572078704834,0.0,0.0,0.0,0.454545468091965,10.0,0.499979764223099,3.0,31.4528312683105,10.0,0.0,34.2140007019043,94.0,18.05,25.8545761108398,8.44444444444444,8.0,35.5663452148438,5.0,4.49632653061224,0.0,3.65507459640503,0.0,43.9893760681152,974.084228515625,5.0,0.0,0.0,5.42832183837891,42.746940612793,0.0,0.333333343267441,0.0,7.41556262969971,0.0,1103.50927734375,1.41421353816986,20.0,0.185829058289528,0.0,20.0,1464.90405273438,36.0,0.0,1562.07922363281,155.410003662109,0.0,327.614501953125,1299.62817382812,0.0,1.0,0.0,0.0,0.822011291980743,22.7653121948242,0.0453609228134155,34.9688529968262,-0.318532943725586,-0.120017521083355,0.0,0.200232788920403,0.164539396762848,50.7063789367676,-0.395425349473953,1624.69421386719,11.9962682723999,0.424465477466583,104.16423034668,2.0,0.277657568454742,1.34666216373444,-2.0775,1.0,2.74945116043091,1.62648916244507,0.0,0.0,0.0,311.341033935547,0.833333313465118,5.0,0.0,11.0361700057983,884.362731933594,0.42722299695015,1.0,37.6026878356934,34.9914131164551,6.2334156036377,0.0,0.0,1.07959830760956,4.42028713226318,0.0,1.0,0.0,260.634643554688,1.29679822921753,2.9263744354248,0.0,-740.331481933594,0.51526814699173,1.42665159702301,1.83934283256531,-69.1728210449219,1.07265913486481,1.15498006343842,0.500965774059296,20.0,7.27411651611328,0.0,1.0,0.243076831102371,0.0,149.076675415039,155.41,0.236936092376709,0.083375409245491,20.0,-423.451599121094,1.29614639282227,0.0,-1.57200002670288,2.0,0.572776973247528,5.32192802429199,-39.5651702880859,6.0,0.0,5.0,325.0,0.0261891391128302,0.0653670728206635,0.0,-0.410329908132553,10.0,0.0,67.052,94.0,0.0,0.0,15.2840929031372,0.0,6.0,9.45512580871582
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,2.06066012382507,0.0,5.61990880966187,6.76460123062134,1.20710682868958,0.0,0.676776707172394,0.0,12.3466272354126,6.97365760803223,0.0,0.353553384542465,32.5885009765625,13.9179563522339,1.04007875919342,0.0,88.0649976730347,0.176776692271233,0.0,0.0,6.0,3.51526832580566,0.0,0.0,0.349846035242081,0.0,58.9797286987305,-0.202943339943886,5.67623996734619,0.0,1.0,0.0,-0.0548364594578743,0.0,0.333333333333333,0.0,0.0,0.513765335083008,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.133334532380104,0.0,0.0,0.0,0.0,0.0,154.009994506836,0.650153994560242,6.0,0.0,0.377149969339371,0.0,0.0,1.07599997520447,0.0,0.0481030382215977,0.0,0.0,0.0,0.0,97.6129608154297,1.0,2.00999999046326,56.0,56.6246223449707,0.0154648581519723,1.0,7.2221040725708,4.0,1.0,0.0,7.0,30.3017425537109,0.0,6.0,7.0,6.0,0.62628835439682,0.0,0.0,0.0,0.0,0.5,1.0,0.0,0.0,6.54187297821045,1.0,0.0,7.77446889877319,22.0,7.0,6.33209180831909,6.0,1.0,5.33209180831909,0.0,6.0,0.0,0.0,0.0,4.33209180831909,247.237609863281,0.0,1.91925978660583,0.0,0.0,3.33209204673767,0.0,0.0,0.0,0.0,0.0,223.977874755859,0.0,6.0,0.153753161430359,0.0,7.0,185.55012512207,15.0,0.0,139.16032409668,17.0699996948242,0.0,328.497009277344,92.1725997924805,0.0,0.0,0.0,0.0,0.139346495270729,9.70365619659424,0.0,16.0059242248535,-0.0563381053507328,-0.012733674608171,0.0,0.0,-0.0030517578125,116.362342834473,-0.00335530028678477,224.772659301758,11.9886989593506,0.500748217105865,39.886661529541,0.0,0.373086482286453,1.20361518859863,1.3176,0.0,0.0,0.0,0.0,0.0,0.0,251.919540405273,1.0,0.0,0.0,4.29499959945679,146.136840820312,0.152214884757996,0.0,16.6963443756104,18.6388072967529,2.14638590812683,0.0,0.0,0.0,1.04676640033722,0.0,0.0,0.0,135.557189941406,0.0,0.493239730596542,0.0,-78.6358184814453,0.56953239440918,0.0,0.220622062683105,-21.2478523254395,0.0903391689062119,1.15777599811554,0.0261891391128302,6.0,0.0,0.0,0.0,0.0,0.0,52.5252571105957,17.07,0.22660993039608,0.245679840445518,6.0,-30.4695510864258,0.104613594710827,0.0,1.5110000371933,6.0,0.847785115242004,3.80735492706299,-8.23304843902588,2.0,0.0,0.0,54.0,0.0,0.0,5.0,-0.382098793983459,5.0,0.0,30.018,22.0,0.0,0.0,5.5355339050293,0.0,2.0,3.41421365737915
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,2.09077024459839,0.0,1.97783648967743,3.85870146751404,1.73205077648163,0.0,0.866025388240814,0.0,6.22354173660278,6.44725561141968,0.0,0.0,25.3031997680664,9.8223991394043,1.30231940746307,0.0,94.0529985427856,0.0,0.0,0.0,4.0,3.0316948890686,0.0,0.0,0.378509759902954,0.0707106813788414,73.5894165039062,-0.180702924728394,0.5,0.0,1.0,0.0,-0.0682575330138206,0.0,0.333333333333333,0.0,0.0,0.504935622215271,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.405166447162628,0.0,0.0,1.0,0.0,0.0,79.0400009155273,0.621490240097046,5.0,0.0,0.296703338623047,0.0,0.0,0.373800009489059,1.0,0.0304006282240152,0.0,0.0,0.0,1.0,58.4709510803223,0.0,1.35000002384186,48.0,27.9143981933594,0.149932727217674,2.0,2.86014747619629,6.0,1.0,0.0,7.0,30.6949443817139,0.0,4.16666650772095,7.0,2.66666674613953,0.406741470098495,0.20412415266037,0.0,0.0,0.0,0.5,4.0,0.0,1.0,4.47349452972412,4.0,0.0,8.85443305969238,24.0,7.0,7.41200971603394,4.16666666666667,2.0,7.41200971603394,0.0,2.66666666666667,0.0,0.61237245798111,0.0,7.35654258728027,169.15576171875,0.0,1.15470051765442,0.0,0.61237245798111,4.0517430305481,0.0,0.0,0.0,0.0,0.0,160.652328491211,1.0,6.0,0.337501972913742,0.0,7.0,153.962753295898,12.0,,118.846786499023,56.4599990844727,0.0,233.138229370117,43.5250205993652,0.0,0.0,0.0,0.0,0.147364437580109,7.74403476715088,0.0,16.0168170928955,-0.0776967480778694,0.059097658842802,0.0,0.0,-0.0777772441506386,74.5288391113281,0.0226941145956516,146.433700561523,11.9989995956421,0.390480935573578,30.2611846923828,1.0,0.134423971176147,1.36351144313812,0.47078,0.0,0.0,0.0,0.0,0.0,0.0,190.628234863281,1.0,0.0,0.0,3.95699596405029,91.0071182250977,0.239917784929276,0.0,12.7159652709961,9.32471370697021,1.85312235355377,0.0,0.0,0.131200969219208,0.897412657737732,0.333333343267441,0.0,0.0,116.099403381348,0.0734002366662025,0.513527154922485,0.5,-55.4265823364258,0.567864060401917,0.0,0.146703124046326,-20.9364719390869,0.0,0.13972644507885,0.0,6.0,0.0,0.0,0.0,0.0,0.0,35.610897064209,56.46,0.232184827327728,0.486229360103607,6.0,-17.0008659362793,0.57854562997818,0.0,-0.0560000017285347,2.0,0.760082185268402,3.80735492706299,-6.42179441452026,2.0,0.0,0.0,36.0,0.0,0.0,0.0,-0.269746214151382,3.0,,23.788,24.0,0.0,0.0,5.69867038726807,0.0,2.0,3.34606528282166
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,1.92166829109192,0.0,2.21283411979675,4.02105522155762,1.39384686946869,0.0,0.288675129413605,0.0,2.6424560546875,6.26775693893433,0.0,0.0,24.3442993164062,10.3555974960327,1.20608401298523,0.0,80.0459985733032,0.0,0.0,0.0,4.0,2.98603677749634,0.0,0.0,0.242888510227203,0.141421362757683,0.0,-0.0841955691576004,0.0,0.0,2.0,0.0,-0.0249207317829132,0.0,0.4,0.0,0.0,0.479591101408005,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.466929227113724,0.0,0.0,0.0,0.0,0.0,139.029998779297,0.757111489772797,3.0,0.0,0.26244729757309,0.0,0.0,0.341199994087219,0.0,0.0246421173214912,0.0,0.0,0.0,1.0,71.2229156494141,0.0,1.46000003814697,31.0,24.6889152526855,0.149746030569077,2.0,2.31813073158264,4.0,1.0,0.0,6.0,1.94926714897156,0.0,3.20000004768372,6.0,3.0,0.496519386768341,0.288675129413605,0.0,0.0,0.0,0.5,3.0,0.0,1.0,4.72752046585083,3.0,0.0,7.49444532394409,20.0,6.0,6.24582433700562,3.2,1.0,6.05202198028564,0.0,3.0,0.333333343267441,0.577350258827209,0.0,4.8303689956665,155.774703979492,0.0,1.41421353816986,0.0,0.288675129413605,1.33209192752838,0.0,0.0,0.0,0.0,0.0,141.738693237305,1.0,5.0,0.299942165613174,0.0,6.0,131.109191894531,14.0,,81.178466796875,32.6699981689453,0.0,306.71142578125,14.9287261962891,0.0,,0.0,0.0,0.061939962208271,10.3636560440063,0.0,16.0168151855469,-0.0365616530179977,0.0336116552352905,0.0,0.0,-0.0252580642700195,157.718063354492,-0.00276192044839263,106.319328308105,11.9989995956421,0.337212204933167,15.2014923095703,1.0,0.162733852863312,1.33711040019989,0.6195,0.0,0.0,0.0,0.0,0.0,0.0,232.214752197266,1.0,0.0,0.0,4.00978231430054,80.4955825805664,0.0,0.0,13.6163444519043,7.55801868438721,1.85312235355377,0.0,0.0,0.199156388640404,1.05552649497986,0.0,0.0,0.0,74.4966812133789,0.0577350258827209,0.597033798694611,0.0,-25.8237438201904,0.532968997955322,0.0,0.0577350258827209,-7.64347362518311,0.0,0.116417437791824,0.0,5.0,0.0,0.0,0.0,0.0,0.0,22.8489856719971,32.67,0.173511236906052,0.128855422139168,5.0,-7.92043733596802,0.60213702917099,0.0,0.148000001907349,2.0,1.0,3.58496260643005,-2.34434056282043,2.0,0.0,0.0,29.0,0.0,0.0,0.0,-0.275305658578873,3.0,,24.099,20.0,0.0,0.0,4.99156379699707,0.0,2.0,2.80806040763855
-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%29,8.92741012573242,1.0,11.0101890563965,13.8328275680542,6.22370290756226,0.0,3.81488442420959,0.0,0.112147636711597,10.2970247268677,0.0,3.0507926940918,73.4293975830078,67.3389739990234,1.76399052143097,0.0,275.045992851257,1.79766476154327,6.0,1.38413953781128,10.0,4.24156522750854,0.0,2.0,0.479047656059265,2.25885272026062,99.3662033081055,-0.704121708869934,4.25141477584839,0.364507406949997,2.0,0.0,-0.0712776929140091,8.66465663909912,0.210526315789474,0.0,0.248154699802399,0.224032878875732,5.0,0.0,3.04661583900452,0.0186339002102613,0.0,0.0,2.0,0.306091755628586,0.0,0.0,0.0,0.0,0.0,783.049987792969,0.520952343940735,7.0,1.0,0.765714704990387,6.0,0.0,1.99810004234314,0.0,0.0321619212627411,0.0,1.0,0.0,0.0,198.943588256836,1.0,2.33999991416931,660.0,292.414520263672,0.0765315592288971,2.0,12.2821369171143,24.0,1.0,0.0,14.4099721908569,3.55377244949341,0.0,4.83555555343628,7.0,3.32179927825928,0.860375463962555,2.87827062606812,0.0,0.0,0.40824830532074,0.5,2.0,0.873700141906738,1.0,32.9452285766602,3.0,0.20412415266037,35.7489128112793,98.0,14.409972299169,24.2318420410156,4.83555555555556,2.0,45.6188163757324,0.0,2.96296296296296,0.5,4.65575790405273,1.0,31.4449653625488,1129.82739257812,1.0,1.99053585529327,0.0,4.4578537940979,28.8032245635986,6.0,0.0,2.00788974761963,5.38220500946045,0.0,1334.72595214844,0.0,19.0,0.127522051334381,1.41421353816986,18.0,1690.16064453125,32.0,0.0,1475.34790039062,46.5299987792969,0.20412415266037,518.601806640625,1248.18127441406,0.526099443435669,2.0,0.235702261328697,0.142857149243355,0.428459763526917,19.0188980102539,0.534517824649811,34.9698524475098,-0.172083809971809,-0.156778424978256,2.0,0.611966192722321,0.15294186770916,25.8957386016846,0.00575218442827463,908.311828613281,11.9885129928589,0.494719505310059,63.9223670959473,0.0,0.346959799528122,1.4001270532608,2.2551,2.0,0.5,0.666666686534882,0.0,0.0,4.0,321.931854248047,1.0,0.0,0.0,11.6253547668457,473.187164306641,0.16079506278038,0.0,38.9811019897461,19.8750381469727,6.3803915977478,0.0,0.0,2.33361291885376,6.54668951034546,0.0,1.0,0.0,296.0361328125,2.13516902923584,3.6277871131897,0.0,-435.124664306641,0.599315762519836,2.20566248893738,1.9515814781189,-44.0473289489746,1.29303812980652,3.99240350723267,0.654129087924957,19.0,1.77103018760681,0.20412415266037,0.0,0.438279777765274,2.77290391921997,182.940841674805,49.36,0.361884593963623,0.198114201426506,19.0,-268.893096923828,1.05864787101746,0.564972102642059,2.25799989700317,3.0,0.839204907417297,5.16992521286011,-27.2198390960693,4.0,0.231455028057098,1.0,292.0,0.363080412149429,0.332137167453766,0.0,-0.333471715450287,9.0,0.0,68.6375,98.0,0.0,1.0,13.5520420074463,2.0,4.0,8.22198104858398
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,6.28625202178955,0.0,8.78800106048584,10.9006795883179,5.42673015594482,0.0,4.83833599090576,0.0,3.90841221809387,9.57759189605713,1.0,4.03695344924927,63.2957000732422,29.5894927978516,2.1067328453064,0.0,174.13799571991,2.77318382263184,13.0,1.97690010070801,7.0,5.70482206344604,0.0,0.0,0.353314280509949,0.358413755893707,60.027515411377,-0.325112104415894,7.31527996063232,0.0,0.0,0.0,-0.0511041544377804,14.2854290008545,0.0,0.0,0.0548540242016315,0.335337489843369,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.169150963425636,0.0,0.0,0.0,4.0,1.0,443.019989013672,0.646685719490051,14.0,0.0,0.595066130161285,15.0,0.0,0.171200007200241,0.0,0.0488980114459991,0.0,0.0,0.0,0.0,126.646438598633,0.0,2.55999994277954,274.0,116.537292480469,0.000545401708222926,0.0,9.5761489868164,21.0,0.0,0.0,9.2421875,7.47767400741577,0.0,3.53875231742859,0.0,1.546875,0.865033209323883,0.894173979759216,0.0,0.0,0.0,0.428571432828903,1.0,0.191638320684433,0.0,18.578742980957,2.0,0.0,15.1344566345215,78.0,9.2421875,16.8303699493408,3.53875236294896,1.0,24.660737991333,1.0,1.546875,0.0,2.13240456581116,0.0,22.660737991333,893.448669433594,0.0,0.0,0.0,3.73455214500427,16.3838348388672,15.0,0.0,0.0,5.21580028533936,0.0,1068.49621582031,0.0,16.0,0.193266198039055,0.0,14.0,1542.29211425781,23.0,0.0,1355.23425292969,39.1599998474121,0.0,382.509765625,911.324462890625,0.0,0.0,0.078567422926426,0.0,0.133056908845901,11.0948629379272,0.37359693646431,15.9949178695679,-0.0528492480516434,-0.0140511747449636,1.0,0.648104131221771,-0.0224783755838871,129.82780456543,0.0356923528015614,407.213134765625,11.8500003814697,0.514588415622711,44.2546844482422,0.0,0.354641288518906,1.24634313583374,3.1682,0.0,0.0,0.0,0.0,0.0,7.0,286.182525634766,0.75,0.0,0.0,7.52705049514771,263.338928222656,0.135643973946571,1.0,29.023136138916,21.6391925811768,4.51230764389038,0.0,0.0,0.734138429164886,3.35381817817688,0.0,0.0,0.0,156.354736328125,1.04644501209259,2.40281534194946,0.0,-143.874221801758,0.562603712081909,1.19005692005157,1.74249362945557,-22.6154937744141,1.19888663291931,0.0293094404041767,0.643220901489258,16.0,5.14592981338501,0.0,0.0,0.374415785074234,0.0,69.1927947998047,39.16,0.135666489601135,0.134866386651993,16.0,-63.6697044372559,0.00594524899497628,0.0,1.21399998664856,0.0,0.86435604095459,4.80735492706299,-10.0081987380981,0.0,0.0255155190825462,1.0,171.0,0.110759600996971,0.144879311323166,0.0,-0.308753460645676,6.0,0.0,58.1324,78.0,0.0,2.0,9.54360580444336,0.0,0.0,6.84333658218384
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,2.48803377151489,0.0,1.74440264701843,3.58708715438843,1.33333337306976,0.0,0.0,0.0,1.29498624801636,5.8690037727356,0.0,0.0,16.7791996002197,7.966468334198,1.57278060913086,0.0,84.0339984893799,0.0,0.0,0.0,3.0,3.06007313728333,0.0,0.0,0.335925161838531,0.233333334326744,0.0,-0.127538040280342,0.0,0.0,2.0,0.0,-0.0392622388899326,0.0,0.2,0.0,0.0333333350718021,0.405615746974945,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.306874215602875,0.0,0.0,0.0,0.0,0.0,91.0400009155273,0.664074838161469,4.0,0.0,0.252124011516571,0.0,1.0,-0.353300005197525,0.0,0.0252343378961086,0.0,0.0,0.0,1.0,57.2128257751465,0.0,1.24000000953674,29.0,21.7215366363525,0.075243167579174,0.0,2.17404365539551,4.0,2.0,0.0,6.0,3.93035578727722,0.0,2.22222232818604,6.0,3.0,0.90482097864151,0.666666686534882,0.0,0.0,0.0,0.333333343267441,3.0,0.333333343267441,0.0,3.63888311386108,1.0,0.0,8.26891422271729,22.0,6.0,6.79929065704346,2.22222222222222,1.0,8.21377182006836,0.0,3.0,0.5,1.33333337306976,0.0,5.32836771011353,123.311973571777,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,113.897346496582,0.0,5.0,0.438456207513809,0.0,6.0,115.523597717285,12.0,0.0,60.3793907165527,37.3800010681152,0.0,293.520324707031,0.0,0.0,0.0,0.0,0.0,0.0815666615962982,8.47524166107178,0.0,16.0168704986572,-0.0678412094712257,0.0813138857483864,0.0,0.0,-0.0542560070753098,96.3185958862305,0.0,111.438522338867,11.9989995956421,0.465218991041183,18.9310550689697,0.0,0.114725463092327,1.39006590843201,0.2629,0.0,0.5,0.0,0.0,0.0,0.0,194.919464111328,0.5,0.0,0.0,3.71092367172241,74.0035171508789,0.0,0.0,11.3247575759888,7.4067907333374,1.45957553386688,0.0,1.0,0.22996598482132,1.08504855632782,0.0,0.0,0.0,98.6008682250977,0.0,0.326598644256592,0.0,-37.4350051879883,0.617972731590271,0.0,0.0,-11.5242652893066,0.0,0.12482088804245,0.0,5.0,0.0,0.0,0.0,0.0,0.0,28.9413585662842,49.06,0.2341438382864,0.281850904226303,5.0,-10.9879350662231,0.269903808832169,0.0,0.0769999995827675,0.0,1.0,3.58496260643005,-3.3826060295105,1.0,0.0,0.0,24.0,0.0,0.0,0.0,-0.239943742752075,2.0,0.0,22.849,22.0,0.0,0.0,5.154700756073,0.0,1.0,2.64273452758789
-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%2C1-4H3,9.24929904937744,3.0,12.6386127471924,17.2564601898193,5.99442720413208,1.0,4.31254386901855,1.0,5.63224935531616,9.65967178344727,0.0,3.04027652740479,90.7237014770508,143.002685546875,2.93384265899658,0.0,311.680994033813,1.9871152639389,6.0,1.31400775909424,14.0,5.29558801651001,0.0,1.0,0.340867877006531,1.62704074382782,77.3405151367188,-0.570052266120911,5.152099609375,0.25,4.0,0.0,-0.0498041436076164,7.09485530853271,0.428571428571429,0.0,0.25,0.204955026507378,5.0,0.0,1.61683428287506,0.0833333358168602,0.0,0.0,1.0,0.534994125366211,0.0,0.0,0.0,0.0,0.0,1516.06005859375,0.659132122993469,7.0,0.0,1.10230326652527,6.0,0.0,2.4867000579834,0.0,0.0378215573728085,0.0,1.0,0.0,0.0,304.549041748047,0.0,2.45000004768372,1158.0,509.314239501953,0.097586952149868,7.0,17.4752807617188,26.0,1.0,0.0,19.0476188659668,3.28033018112183,0.0,9.20918369293213,11.0,7.70511293411255,0.71231210231781,2.29183745384216,0.0,0.965489387512207,0.288675129413605,0.5,4.0,0.433012694120407,3.0,63.3038024902344,4.0,0.144337564706802,37.9383811950684,98.0,19.047619047619,31.9493045806885,9.20918367346939,3.0,37.6072654724121,0.0,7.705112960761,1.41421353816986,3.03647613525391,0.0,37.040454864502,1296.94567871094,0.0,5.26461935043335,0.0,3.69977879524231,35.0936393737793,6.0,0.0,3.03957056999207,3.85086345672607,0.0,1402.04064941406,0.0,21.0,0.170014157891273,2.37841415405273,21.0,1775.57885742188,44.0,0.0,1619.93371582031,63.9700012207031,0.0,602.398742675781,1376.66442871094,0.0,1.0,0.0,0.0,0.528229415416718,35.6897621154785,0.0833333358168602,34.9693794250488,-0.349520891904831,0.097629152238369,2.0,0.100592233240604,0.0938657894730568,216.336730957031,-0.293636471033096,1136.76574707031,11.9985160827637,0.511766374111176,59.562629699707,0.0,0.29929918050766,1.70970034599304,4.4678,1.0,0.0,1.10520946979523,0.0,0.0,4.0,448.037994384766,1.0,0.0,0.0,14.1420679092407,749.27880859375,0.113779671490192,0.0,50.0242385864258,25.7087993621826,7.93791484832764,0.0,0.0,1.62727224826813,6.55531740188599,0.0,0.0,0.0,231.701278686523,1.62129259109497,3.33365607261658,0.0,-387.486907958984,0.6629399061203,1.37304413318634,2.01282811164856,-33.853832244873,1.16123831272125,6.18367671966553,0.648410320281982,21.0,0.793700516223907,0.0,0.0,0.389376282691956,0.987950623035431,157.496459960938,63.97,0.305258810520172,0.182491928339005,21.0,-263.390075683594,1.68400537967682,0.0,2.3840000629425,3.0,0.886220335960388,5.39231729507446,-23.0117797851562,9.0,0.0,0.0,449.0,0.0277777779847383,0.0252291187644005,0.0,-0.342834740877151,13.0,0.0,86.1335,98.0,0.0,1.0,15.8804693222046,0.0,9.0,9.82471752166748
-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%2C1-3H3,8.46176147460938,1.0,7.077805519104,13.2612829208374,6.5725212097168,0.0,5.15690183639526,0.0,0.0,11.7221927642822,0.0,3.91883778572083,89.5445022583008,119.156791687012,4.45826530456543,0.0,248.199994087219,2.37833142280579,12.0,1.67757701873779,9.0,5.64162874221802,0.0,1.0,0.224037528038025,0.84426599740982,16.0515747070312,-0.319256335496902,14.7575902938843,0.0510310381650925,3.0,0.0,-0.0173852909356356,8.09352588653564,0.285714285714286,0.0,0.164501041173935,0.254213362932205,9.0,0.0,4.03263092041016,0.0301865022629499,0.0,0.0,0.0,0.379692733287811,0.0,1.0,0.0,0.0,0.0,1469.03002929688,0.775962471961975,6.0,0.0,1.10575640201569,12.0,0.0,1.09650003910065,0.0,0.0389496088027954,0.0,0.0,0.0,1.0,250.223098754883,1.0,3.0,805.0,356.571105957031,0.130093887448311,3.0,12.560004234314,29.0,0.0,0.0,16.3718814849854,0.0,0.0,7.85204076766968,8.0,4.4963264465332,0.764633178710938,1.3896895647049,0.0,0.0,0.117851130664349,0.444444447755814,2.0,0.488641947507858,2.0,51.456901550293,2.0,0.117851130664349,21.4944458007812,98.0,16.3718820861678,22.4951095581055,7.85204081632653,3.0,29.9931087493896,1.0,4.49632653061224,0.721124768257141,3.11048603057861,0.0,31.6017646789551,1293.85888671875,1.0,6.18994092941284,0.0,4.81978893280029,30.6572933197021,12.0,0.0,1.44224953651428,6.19167804718018,0.0,1473.40588378906,0.16666667163372,21.0,0.336186587810516,1.02598559856415,20.0,1993.0341796875,42.0,0.0,2063.79077148438,,0.0,551.811157226562,1865.08801269531,0.0,0.0,0.0,0.0,0.346744775772095,29.2665538787842,0.20412415266037,15.9949197769165,-0.188120171427727,-0.10517455637455,2.0,0.102062076330185,0.245501697063446,313.417602539062,-0.151039093732834,809.211608886719,11.9883184432983,0.341730266809464,31.9904880523682,0.0,0.150289639830589,1.16457617282867,1.5062,0.0,0.0,0.0,0.0,0.0,9.0,440.64013671875,0.800000011920929,0.0,0.0,12.4130411148071,627.917846679688,0.0282666478306055,1.0,47.5914459228516,22.1180305480957,6.88461875915527,0.0,0.0,1.46302545070648,5.26598930358887,0.0,0.0,0.0,127.222557067871,1.75660884380341,3.40756368637085,0.0,-181.293762207031,0.4431531727314,1.83521401882172,2.13865041732788,-9.87245845794678,1.34826695919037,1.20231223106384,0.753823935985565,21.0,0.5,0.0,1.0,0.417979627847672,2.0,72.2449493408203,26.56,0.132808655500412,0.0930694490671158,21.0,-102.949966430664,1.72521185874939,0.0,0.94599997997284,2.0,0.971733331680298,5.32192802429199,-5.606201171875,6.0,0.0,0.0,296.0,0.0569202154874802,0.0284601077437401,0.0,-0.362327843904495,8.0,0.0,82.8967,98.0,0.0,1.0,14.4244394302368,1.0,6.0,9.62684535980225
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,4.52505731582642,0.0,5.25010299682617,8.29177379608154,3.05285143852234,0.0,1.92534029483795,0.0,0.34859699010849,7.64604663848877,0.0,0.897568464279175,42.4575004577637,35.0571937561035,2.28605175018311,0.0,162.083996772766,0.40824830532074,0.0,0.272165536880493,7.0,3.35900282859802,0.0,0.0,0.38926637172699,0.2597696185112,103.648109436035,-0.448067963123322,0.25,0.0,2.0,0.0,-0.0748733431100845,1.89148318767548,0.454545454545455,0.0,0.0141421351581812,0.290560126304626,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.362727254629135,0.0,0.0,0.0,0.0,0.0,352.059997558594,0.61073362827301,6.0,1.0,0.702989459037781,0.0,0.0,0.219999998807907,0.0,0.0350834168493748,0.0,0.0,0.0,1.0,101.323112487793,0.0,1.46000003814697,224.0,116.628723144531,0.091128796339035,4.0,5.82047700881958,13.0,2.0,0.0,12.0,7.27356910705566,0.0,6.50887584686279,12.0,5.32544374465942,0.735043287277222,0.810617208480835,0.0,0.0,0.0,0.428571432828903,6.0,0.117851130664349,2.0,17.6964721679688,6.0,0.0,15.4033708572388,48.0,12.0,13.2423791885376,6.50887573964497,4.0,16.3493118286133,1.0,5.32544378698225,0.142857149243355,1.40652620792389,0.0,16.4600296020508,429.593597412109,1.0,1.43721640110016,0.0,1.65096294879913,14.1548585891724,0.0,0.333333343267441,1.3731781244278,1.36094164848328,0.0,439.587432861328,1.41421353816986,11.0,0.275701135396957,0.0,12.0,496.641296386719,23.0,,456.203704833984,82.3300018310547,0.0,303.664947509766,352.3583984375,0.0,0.0,0.0,0.0,0.348159313201904,15.9212770462036,0.0,16.0061435699463,-0.188544556498528,0.0662395134568214,0.0,0.0,-0.0458924546837807,90.2064971923828,-0.0348978824913502,468.840728759766,11.9886980056763,0.51023918390274,44.7868270874023,2.0,0.224877536296844,1.51811981201172,0.4927,0.0,0.577757060527802,0.0,0.0,0.0,0.0,248.759780883789,0.75,1.0,0.0,7.01956462860107,286.336791992188,0.254467934370041,0.0,23.6007232666016,14.2899341583252,3.45063447952271,0.0,0.0,0.310619026422501,2.11565542221069,0.0,2.0,0.0,158.553283691406,0.264670431613922,1.07210111618042,0.0,-182.503936767578,0.645153343677521,0.170104831457138,0.49933648109436,-30.4968910217285,0.203299522399902,0.0483999997377396,0.0889275372028351,11.0,0.333333343267441,0.0,1.0,0.0442964099347591,0.0,64.5808258056641,82.33,0.236933574080467,0.205271109938622,11.0,-74.3362426757812,0.755619406700134,0.0,-0.623000025749207,3.0,0.745532095432281,4.58496236801147,-12.4217824935913,5.0,0.0,1.0,120.0,0.0,0.0,0.0,-0.380420953035355,6.0,,43.7868,48.0,0.0,0.0,9.56047821044922,0.0,5.0,5.61259078979492
-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%2B1,7.34785556793213,1.0,5.45722055435181,9.61576557159424,5.43359756469727,0.0,4.48246288299561,0.0,3.52321767807007,9.4895658493042,0.0,3.52555847167969,64.4306030273438,55.4984664916992,2.93499493598938,0.0,222.138995170593,1.85798621177673,6.0,1.31580328941345,9.0,4.78477048873901,0.0,0.0,0.410048693418503,0.454462468624115,198.781616210938,-0.786392450332642,8.1850233078003,0.0,0.0,0.0,-0.102997973561287,8.36483192443848,0.222222222222222,1.0,0.0565128102898598,0.190218016505241,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.446073204278946,0.0,0.0,0.0,0.0,0.0,817.059997558594,0.589951276779175,6.0,2.0,1.13141012191772,11.0,0.0,0.232800006866455,0.0,0.0622521042823792,0.0,2.0,0.0,1.0,152.473007202148,1.0,2.00999999046326,537.0,292.413116455078,0.127244159579277,2.0,16.0890655517578,21.0,0.0,1.0,13.4320983886719,6.09434223175049,0.0,6.25,4.0,3.72889423370361,0.703666090965271,1.15082406997681,0.0,0.0,0.0,0.444444447755814,4.0,0.164266422390938,2.0,26.2852077484131,6.0,0.0,20.4033718109131,84.0,13.4320987654321,20.4082851409912,6.25,4.0,28.0409736633301,3.0,3.72889417360285,0.0,2.04312229156494,0.0,24.4324111938477,931.722351074219,3.0,0.0,0.0,3.19735455513,22.5710258483887,6.0,0.0,0.0,4.20879936218262,0.0,1060.87170410156,1.0,18.0,0.305227398872375,0.0,17.0,1400.87219238281,32.0,0.0,1223.33764648438,,0.0,309.598327636719,1039.58410644531,0.0,0.0,0.096225045621395,0.0,0.340355277061462,18.3141040802002,0.334369868040085,15.9969272613525,-0.151437699794769,0.0203722715377808,1.0,0.334931492805481,-0.00092504604253918,91.458869934082,-0.124864645302296,974.972351074219,11.8500003814697,0.376858323812485,84.0098266601562,0.0,0.175646349787712,1.32146894931793,1.5889,0.0,0.200000002980232,0.63245552778244,0.0,0.0,5.0,299.919403076172,0.800000011920929,1.0,0.0,9.2055549621582,575.186218261719,0.391009956598282,1.0,35.0678939819336,31.6477203369141,5.3290376663208,0.0,0.0,0.805393815040588,3.93136715888977,0.200000002980232,1.0,1.0,208.460540771484,1.00985062122345,2.61842560768127,0.25,-399.7861328125,0.498537391424179,1.01169955730438,1.76062476634979,-52.3621063232422,1.08660686016083,0.0541958399116993,0.503806471824646,18.0,2.24957680702209,0.0,0.0,0.28986594080925,0.0,105.977157592773,95.27,0.194254517555237,0.114248722791672,18.0,-203.243255615234,1.22354996204376,0.0,0.681999981403351,2.0,0.608990073204041,5.08746290206909,-26.6198444366455,4.0,0.0304290316998959,4.0,250.0,0.0887164399027824,0.0786565616726875,0.0,-0.364911317825317,8.0,0.0,60.1683,84.0,0.0,1.0,12.2507123947144,0.0,4.0,8.16470336914062
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,1.0,0.0,2.52378535270691,2.52378535270691,0.5,0.0,0.0,0.0,11.1642713546753,6.08241701126099,0.0,0.0,20.1837997436523,2.52378535270691,2.39539232893549e-08,0.0,94.9279975891113,0.0,0.0,0.0,3.0,4.83736896514893,0.0,0.0,0.625608503818512,0.0,0.0,-0.0824122950434685,1.0,0.0,0.0,0.0,-0.0412061475217342,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.568693161010742,0.0,0.0,2.0,0.0,0.0,3.01999998092651,0.374391496181488,2.0,0.0,0.0493191219866276,0.0,0.0,0.971199989318848,0.0,0.0246595609933138,0.0,0.0,2.0,0.0,30.5736083984375,0.0,1.46000003814697,10.0,4.02750492095947,2.11574716080243e-11,0.0,2.01375246047974,1.0,0.0,0.0,4.0,42.0889625549316,0.0,3.0,4.0,4.0,0.566563844680786,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,6.05893220040343e-08,0.0,0.0,19.4255065917969,10.0,4.0,6.90347480773926,3.0,0.0,5.90347480773926,0.0,4.0,0.0,0.0,0.0,8.71275329589844,120.742179870605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,95.7451095581055,0.0,3.0,9.49126821581103e-09,0.0,4.0,58.8698501586914,4.0,0.0,23.4958324432373,0.0,0.0,285.765869140625,0.0,0.0,2.0,0.0,0.0,0.0173531658947468,0.839999973773956,0.0,34.9701538085938,-0.0043382914736867,-0.00867658294737339,0.0,0.0,0.0043382914736867,-71.7892532348633,0.0,37.644344329834,11.998706817627,0.965290248394012,18.822172164917,0.0,0.5,2.11009073257446,1.3824,2.0,0.0,0.0,0.0,0.0,0.0,106.988311767578,0.5,0.0,0.0,3.26778674125671,14.0937213897705,0.0,0.0,7.88000011444092,7.04686069488525,1.38389337062836,0.0,0.0,0.0,0.566946685314178,0.0,0.0,0.0,178.777572631836,0.0,0.321428567171097,0.0,-23.5506210327148,0.576107323169708,0.0,0.0,-11.7753105163574,0.0,0.94322943687439,0.0,3.0,0.0,0.0,0.0,0.0,0.0,51.0885276794434,0.0,0.128251567482948,0.5,3.0,-6.72996425628662,5.33969188309946e-11,0.0,1.98599994182587,2.0,1.0,3.0,-3.36498212814331,0.0,0.0,0.0,14.0,0.0,0.0,0.0,-0.128214880824089,2.0,0.0,19.482,10.0,0.0,0.0,3.41421365737915,0.0,0.0,1.91421353816986
-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%2B1,21.3243808746338,0.0,23.8831729888916,34.6884613037109,16.5851783752441,0.0,13.5008201599121,0.0,1.78464698791504,12.8396139144897,0.0,11.3291578292847,202.962997436523,725.139343261719,8.83948993682861,0.0,632.548988342285,7.20896577835083,24.0,5.97035789489746,22.0,6.05072832107544,1.0,0.0,0.366790652275085,1.90860903263092,131.971618652344,-1.18986439704895,0.0,0.0646305605769157,2.0,0.0,-0.0475583896040916,45.8561210632324,0.215686274509804,0.0,0.312407404184341,0.113147720694542,25.0,4.0,0.0,0.0215435195714235,0.0,0.100000001490116,0.0,0.320659101009369,2.0,0.0,0.0,0.0,0.0,5582.10009765625,0.633209347724915,21.0,2.0,2.05412340164185,24.0,0.0,1.81560003757477,0.0,0.046756774187088,0.0,0.0,0.0,1.0,734.472290039062,0.0,4.42999982833862,9514.0,2382.619140625,0.0566700957715511,6.0,54.2341270446777,77.0,4.0,0.0,38.2360649108887,0.516533732414246,0.0,17.4798278808594,4.0,10.5217390060425,0.944466829299927,4.70675182342529,0.0,0.0,0.577350258827209,0.5,5.0,1.19935870170593,4.0,275.441223144531,7.0,0.288675129413605,64.6222991943359,248.0,38.2360630526721,70.6750793457031,17.4798273597298,7.0,87.6479873657227,0.0,10.5217391304348,0.0714285746216774,8.14224433898926,2.0,88.9937286376953,4017.39208984375,2.0,6.60746908187866,0.0,11.6013278961182,88.6613540649414,24.0,0.0,2.71137595176697,15.7033853530884,0.0,4692.3125,0.0,51.0,0.254825085401535,0.0,47.0,6596.71240234375,84.0,0.0,6982.77587890625,131.75,0.0,945.024291992188,6748.62548828125,0.0,0.0,0.0,0.0,0.628030180931091,57.3606605529785,0.435395419597626,31.9735298156738,-0.370806515216827,0.061837837100029,7.0,0.452560126781464,0.0136310057714581,286.931823730469,0.0157150253653526,3493.76147460938,11.9989995956421,0.384876519441605,101.577049255371,0.0,0.266378611326218,1.25530874729156,8.2844,0.0,1.77920365333557,0.0,0.0,0.0,17.0,681.9638671875,1.0,0.0,0.0,27.3687438964844,2212.28247070312,0.122536785900593,0.0,102.603340148926,50.3568534851074,17.335750579834,0.0,0.0,3.61460542678833,13.4452695846558,0.0,3.0,0.0,395.032043457031,4.63201332092285,9.70031642913818,0.0,-1281.47912597656,0.549773097038269,5.31923675537109,6.79766273498535,-51.2201919555664,4.81918144226074,3.29640340805054,2.80294179916382,51.0,8.14331722259521,0.0,0.0,2.00477194786072,0.0,425.447906494141,137.41,0.315372914075851,0.0908816307783127,51.0,-1380.14770507812,1.96579837799072,0.0,2.68099999427795,2.0,0.877463221549988,6.55458879470825,-55.1639366149902,11.0,0.0,2.0,1697.0,0.143186122179031,0.163336232304573,4.0,-0.367194265127182,21.0,0.0,182.3212,248.0,0.0,6.0,33.6058731079102,0.0,11.0,22.4561901092529
-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%29,17.5305919647217,0.0,20.0668144226074,27.4294815063477,12.6238021850586,0.0,10.6920518875122,0.0,0.0765384808182716,12.33225440979,0.0,8.8174295425415,133.305099487305,226.513778686523,7.01528835296631,0.0,524.424993515015,6.61624526977539,16.0,5.2650580406189,14.0,6.34986352920532,1.0,0.0,0.63248884677887,1.75937747955322,178.890121459961,-1.98516690731049,9.74168682098389,0.0969458445906639,0.0,0.0,-0.103885963559151,25.0843715667725,0.131578947368421,0.0,0.364925593137741,0.0908154621720314,16.0,6.0,0.0,0.0294289961457253,0.0,0.0,0.0,0.201478958129883,3.0,0.0,0.0,2.0,0.0,1514.15002441406,0.36751115322113,35.0,3.0,1.15349221229553,17.0,0.0,-0.773699998855591,0.0,0.041856836527586,0.0,0.0,0.0,0.0,238.703186035156,0.0,2.00999999046326,3654.0,749.207885742188,0.0126644307747483,0.0,27.1865501403809,64.0,7.0,0.0,28.0193901062012,1.02159690856934,0.0,10.2849998474121,3.0,6.02770090103149,0.893566191196442,5.54823064804077,0.0,0.0,0.866025388240814,0.5,9.0,1.5820347070694,0.0,150.182235717773,12.0,0.380039840936661,61.8479270935059,196.0,28.0193905817175,67.0414047241211,10.285,12.0,81.6390533447266,1.0,6.02770083102493,0.0,8.44734001159668,3.0,87.10205078125,3114.677734375,4.0,0.0,0.0,12.9377546310425,89.3111724853516,17.0,1.0,0.0,18.2748794555664,0.0,3744.04931640625,0.0,38.0,0.255757242441177,0.0,35.0,5650.06298828125,49.0,0.0,5992.27685546875,229.710006713867,0.0,627.033447265625,5504.16259765625,0.0,0.0,0.0,0.0,0.804372847080231,36.3508987426758,0.252291202545166,31.9743843078613,-0.334137707948685,0.0176456142216921,5.0,0.527537286281586,-0.154966369271278,-213.551773071289,0.0932216495275497,2529.51928710938,11.9989995956421,0.493075788021088,117.457550048828,1.0,0.298683762550354,1.28963434696198,4.1754,0.0,6.31417560577393,0.0,0.0,0.0,9.0,296.185882568359,1.0,0.0,0.0,18.5214252471924,929.626525878906,0.221969097852707,0.0,63.4551010131836,33.7334098815918,11.7927474975586,0.0,0.0,3.00104403495789,9.60219478607178,0.0,3.0,1.0,509.737670898438,3.75925707817078,6.50221824645996,0.0,-1599.89270019531,0.59507954120636,4.55747365951538,4.51679658889771,-83.7241439819336,3.19973516464233,0.59861171245575,2.0173921585083,38.0,12.8613319396973,0.0,0.0,1.28699827194214,0.0,410.8095703125,238.2,0.31914010643959,0.0951677933335304,38.0,-1289.39123535156,0.347378760576248,0.0,-1.82099997997284,0.0,0.778030872344971,6.12928295135498,-67.4752578735352,5.0,0.0,4.0,832.0,0.0907095670700073,0.17900425195694,1.0,-0.301833510398865,13.0,0.0,119.2899,196.0,0.0,4.0,25.7587833404541,0.0,5.0,16.175687789917
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,5.48896408081055,1.0,4.62524938583374,8.9798412322998,4.27465677261353,0.0,3.22316241264343,0.0,5.4329047203064,8.28582668304443,0.0,2.53118348121643,55.7243003845215,49.443920135498,3.23927426338196,0.0,245.968996047974,1.22888016700745,0.0,0.650524497032166,8.0,4.2667441368103,0.0,0.0,0.365184009075165,0.378565520048141,81.3713150024414,-0.496035993099213,6.77558326721191,0.0250125098973513,0.0,0.0,-0.0732816159725189,0.0,0.357142857142857,0.0,0.0862803980708122,0.222961068153381,0.0,0.0,0.0,0.0125062549486756,0.0,0.0,1.0,0.379413902759552,0.0,0.0,0.0,0.0,0.0,659.070007324219,0.634815990924835,5.0,0.0,0.862281918525696,0.0,0.0,0.0841000005602837,0.0,0.0441764742136002,0.0,0.0,0.0,1.0,157.071441650391,0.0,1.46000003814697,307.0,213.352951049805,0.124202348291874,6.0,10.9305095672607,19.0,1.0,0.0,12.0714282989502,3.94949984550476,0.0,5.77777767181396,4.0,3.27272725105286,0.596083223819733,0.946923434734344,0.0,0.0,0.144337564706802,0.5,4.0,0.27629292011261,7.0,23.7538909912109,4.0,0.0721687823534012,37.3448333740234,64.0,12.0714285714286,27.6194343566895,5.77777777777778,4.0,32.3978004455566,1.0,3.27272727272727,0.0,2.18041300773621,0.0,31.7766342163086,641.551086425781,1.0,0.0,0.0,3.33692455291748,33.3348693847656,0.0,0.0,0.0,4.0737771987915,0.0,689.76708984375,0.5,14.0,0.360727339982986,0.0,14.0,855.246337890625,29.0,,868.334594726562,51.3800010681152,0.0,416.050354003906,701.925476074219,0.0,2.0,0.0,0.0,0.477108985185623,30.232105255127,0.0721687823534012,34.970157623291,-0.397071927785873,0.344842195510864,0.0,0.174230858683586,-0.114247798919678,134.120788574219,-0.287226319313049,675.65673828125,11.9985513687134,0.44352188706398,58.426197052002,0.0,0.136302724480629,1.28093659877777,1.8219,2.0,0.0,0.5,0.0,1.0,0.0,315.771209716797,1.0,0.0,0.0,9.65240097045898,428.917694091797,0.1635861992836,1.0,34.115894317627,21.9743347167969,6.06197643280029,0.0,0.0,0.898287653923035,4.24890756607056,0.0,0.0,1.0,181.650436401367,1.35477447509766,2.88193941116333,0.0,-246.739044189453,0.458000868558884,1.61784827709198,2.16484761238098,-36.4518623352051,1.55598962306976,0.0070728100836277,0.758107721805573,14.0,0.0,0.0,0.0,0.390322476625443,0.0,90.3568649291992,51.38,0.328908264636993,0.242115512490273,14.0,-122.733345031738,1.11531734466553,0.0,0.834999978542328,2.0,0.8364138007164,4.80735492706299,-18.1319465637207,5.0,0.0,1.0,162.0,0.0433229357004166,0.0699819251894951,0.0,-0.30292597413063,7.0,0.0,56.9714,64.0,0.0,0.0,10.4413108825684,0.0,5.0,6.72649192810059
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,4.91881608963013,2.0,7.57283353805542,9.64570236206055,4.09520864486694,0.0,3.47019290924072,0.0,0.9182870388031,8.81363296508789,0.0,2.41545534133911,50.7649993896484,32.5360221862793,1.52137672901154,0.0,152.107995986938,1.60457706451416,6.0,1.09054040908813,7.0,5.35444307327271,0.0,0.0,0.371045917272568,0.235702261328697,49.7810554504395,-0.364264994859695,5.57554531097412,0.0,0.0,0.0,-0.0554211735725403,8.83114051818848,0.153846153846154,0.0,0.0138888889923692,0.321401596069336,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.331724494695663,0.0,0.0,0.0,0.0,0.0,397.019989013672,0.62895405292511,8.0,0.0,0.617459833621979,6.0,0.0,1.04019999504089,0.0,0.0415020473301411,0.0,0.0,0.0,0.0,119.877914428711,1.0,2.33999991416931,197.0,117.687126159668,0.0571748502552509,0.0,7.91024208068848,14.0,0.0,0.0,8.59171581268311,7.99985551834106,0.0,3.80622839927673,3.0,1.85950410366058,0.78868567943573,0.537457466125488,0.0,0.5,0.0,0.428571432828903,2.0,0.0833333358168602,2.0,16.5365123748779,2.0,0.0,13.5489377975464,60.0,8.59171597633136,14.3283681869507,3.80622837370242,0.0,19.1028366088867,0.0,1.8595041322314,0.0,1.32770919799805,0.0,15.3283681869507,621.01220703125,0.0,1.86186528205872,0.0,2.12406396865845,10.9962759017944,6.0,0.0,0.669432938098907,2.34669089317322,1.0,700.18017578125,0.0,13.0,0.157725870609283,0.0,12.0,916.058227539062,22.0,,743.60791015625,18.4599990844727,0.0,386.795196533203,491.456451416016,0.0,0.0,0.117851130664349,0.0,0.304060280323029,14.7640695571899,0.234708055853844,15.9959192276001,-0.235097572207451,0.0804841443896294,3.0,0.310301214456558,0.0111519182100892,112.596580505371,-0.0127060227096081,428.597747802734,11.8500003814697,0.389005750417709,42.3143768310547,0.0,0.338824450969696,1.24912142753601,2.1438,0.0,0.0,0.0,0.0,0.0,3.0,274.58642578125,0.75,0.0,0.0,6.74721813201904,269.568298339844,0.11402602493763,1.0,25.8719291687012,18.1188087463379,3.8936824798584,0.0,0.0,0.457979053258896,2.68041300773621,0.0,0.0,0.0,161.989837646484,0.592117011547089,1.81702029705048,0.0,-159.029449462891,0.528391182422638,0.54393869638443,1.23458707332611,-24.1955699920654,0.725934505462646,1.08201599121094,0.385899424552917,13.0,1.65096366405487,0.0,0.0,0.20709490776062,0.0,70.7209243774414,18.46,0.206222757697105,0.162219822406769,13.0,-69.4284820556641,0.551491558551788,0.0,2.47099995613098,3.0,0.885973989963531,4.58496236801147,-10.56321144104,2.0,0.0294627826660872,0.0,140.0,0.0580769516527653,0.0647992268204689,1.0,-0.316523164510727,6.0,0.0,46.466,60.0,0.0,1.0,8.38890552520752,0.0,2.0,5.89817810058594
-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%2C3-6H2,8.00582599639893,0.0,15.4067811965942,18.0281524658203,6.52515745162964,0.0,4.95518445968628,0.0,0.98205292224884,8.67383003234863,0.0,3.26609754562378,43.4118995666504,76.5374374389648,2.09384083747864,0.0,256.132994651794,2.21333169937134,5.0,1.2958699464798,12.0,3.37490010261536,0.0,0.0,0.401402205228806,0.381352722644806,129.159652709961,-0.706924676895142,5.69722318649292,0.0,0.0,0.0,-0.0696009546518326,6.41287565231323,0.25,0.0,0.0421064645051956,0.223942279815674,3.0,0.0,0.0,0.0,0.0,0.655185341835022,0.0,0.267153471708298,0.0,0.0,0.0,0.0,1.0,682.090026855469,0.598597764968872,14.0,1.0,1.05421328544617,5.0,1.0,-1.27649998664856,0.0,0.0508247874677181,0.0,0.0,0.0,2.0,174.412750244141,2.0,1.57000005245209,807.0,307.164947509766,0.0292615238577127,4.0,14.8087606430054,24.0,3.0,0.0,15.3900003433228,4.76408338546753,0.0,7.13580226898193,3.0,3.98615908622742,0.88420981168747,1.22990751266479,0.0,0.0,0.0,0.5,7.0,0.359116762876511,4.0,41.4914703369141,6.0,0.0,24.3122978210449,94.0,15.39,23.9585838317871,7.1358024691358,5.0,33.1168899536133,1.0,3.98615916955017,0.0,2.96685934066772,0.0,30.2268962860107,876.030517578125,1.0,0.0,0.0,3.86401534080505,24.373498916626,5.0,0.0,0.0,4.1025915145874,0.0,1002.52374267578,1.21644043922424,20.0,0.116142831742764,0.0,19.0,1336.04174804688,31.0,0.0,1088.45776367188,115.099998474121,0.0,410.626281738281,898.155883789062,0.0,0.0,0.214076176285744,0.0,0.587405264377594,21.2084846496582,0.383682519197464,16.0064506530762,-0.312102168798447,-0.0802818983793259,2.0,0.523541152477264,0.308429807424545,106.443405151367,-0.210724323987961,950.637573242188,11.9885759353638,0.521439731121063,65.0041198730469,1.0,0.390946745872498,1.34989500045776,0.6506,0.0,0.858374238014221,0.851924121379852,0.0,0.0,2.0,323.114654541016,1.0,1.0,0.0,9.92953872680664,569.049560546875,0.239279389381409,2.0,34.0115165710449,27.4345054626465,5.57080984115601,0.0,1.0,0.750211536884308,3.79405236244202,0.0,1.0,0.0,216.671264648438,0.899851620197296,2.55986714363098,0.0,-381.588012695312,0.56130176782608,0.687176108360291,1.64156377315521,-37.5696144104004,0.817192554473877,1.62945222854614,0.423421412706375,20.0,0.825481832027435,0.0,0.0,0.205031365156174,0.0,116.956100463867,115.1,0.367703557014465,0.168795615434647,20.0,-205.975845336914,0.527531266212463,0.0,0.437000006437302,2.0,0.760720610618591,5.24792766571045,-20.2795505523682,5.0,0.0840206891298294,1.0,362.0,0.11298480629921,0.107274606823921,1.0,-0.394456893205643,11.0,0.0,61.4452,94.0,0.0,0.0,13.8280630111694,0.0,5.0,9.1133918762207
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,3.23902487754822,0.0,3.27878856658936,5.77672004699707,2.54033637046814,0.0,1.50166130065918,0.0,3.30030941963196,8.04589366912842,1.0,1.02437734603882,38.7876014709473,15.0006694793701,2.39714431762695,0.0,98.0839977264404,0.333333343267441,6.0,0.0833333358168602,4.0,5.71616888046265,0.0,0.0,0.318148761987686,0.227670907974243,30.4832668304443,-0.190031871199608,3.96540641784668,0.0,1.0,0.0,-0.0400783494114876,4.29827976226807,0.0,0.0,0.0481125228106976,0.505981922149658,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.137043952941895,0.0,0.0,0.0,0.0,0.0,233.009994506836,0.681851208209991,7.0,0.0,0.407273203134537,6.0,0.0,0.65310001373291,0.0,0.0409392006695271,0.0,0.0,0.0,0.0,72.3475570678711,0.0,2.11999988555908,60.0,43.2135620117188,0.0174471009522676,1.0,4.34383773803711,8.0,0.0,0.0,6.125,15.4239826202393,0.0,2.51999998092651,0.0,1.48760330677032,0.513675391674042,0.471404522657394,0.0,0.0,0.0,0.25,1.0,0.16666667163372,0.0,8.43179035186768,1.0,0.0,8.35998821258545,36.0,6.125,8.16618537902832,2.52,1.0,10.3323707580566,1.0,1.48760330578512,0.0,1.13807117938995,0.0,8.49855613708496,388.408355712891,0.0,1.3731781244278,0.0,1.04044008255005,2.16618514060974,6.0,0.0,1.41421353816986,1.13807117938995,0.0,412.381530761719,0.0,8.0,0.414966344833374,0.0,8.0,494.454864501953,17.0,0.0,354.897430419922,26.0200004577637,0.0,295.253753662109,78.6523818969727,0.0,0.0,0.0,0.0,0.0158196594566107,9.17886257171631,0.0833333358168602,14.0090999603271,-0.00656501203775406,0.00125011580530554,2.0,0.16666667163372,-0.00265463534742594,118.47135925293,5.97015277890023e-05,194.564376831055,11.9935121536255,0.525409936904907,26.3904151916504,0.0,0.175689920783043,1.22783648967743,1.5772,0.0,0.0,0.0,0.0,0.0,4.0,222.104187011719,0.333333343267441,0.0,0.0,4.88675117492676,132.663955688477,0.0935824438929558,0.0,19.4211368560791,13.335412979126,2.61602544784546,0.0,0.0,0.429558366537094,1.85658800601959,0.0,0.0,0.0,103.632827758789,0.323895931243896,1.18846142292023,0.0,-61.9004135131836,0.565382659435272,0.286372244358063,0.586787641048431,-13.0550022125244,0.330187529325485,0.426539599895477,0.087630569934845,8.0,1.0,0.0,0.0,0.0160375069826841,0.0,33.7570495605469,26.02,0.0497513934969902,0.207780539989471,8.0,-20.1632556915283,0.10078702121973,0.0,0.716000020503998,0.0,0.906417548656464,4.0,-4.25249719619751,0.0,0.0,1.0,54.0,0.0277777779847383,0.0438152849674225,0.0,-0.33662161231041,3.0,0.0,35.5914,36.0,0.0,1.0,5.98312759399414,0.0,0.0,3.80453038215637
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,3.19249796867371,0.0,2.16114282608032,4.32836866378784,2.38076686859131,0.0,1.69574868679047,0.0,9.68722915649414,6.85766410827637,0.0,0.922589004039764,26.9556007385254,12.2433500289917,1.47351539134979,0.0,108.055997848511,0.284517794847488,0.0,0.0,5.0,3.15265345573425,0.0,0.0,0.278080523014069,0.229099437594414,63.7108840942383,-0.192467451095581,1.88988161087036,0.0,0.0,0.0,-0.0532385893166065,2.38110160827637,0.125,0.0,0.0,0.564998209476471,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.389678686857224,0.0,0.0,0.0,0.0,0.0,200.039993286133,0.721919476985931,3.0,1.0,0.49966099858284,0.0,0.0,-0.889299988746643,0.0,0.0446546636521816,0.0,1.0,0.0,1.0,94.699317932129,0.0,1.46000003814697,63.0,65.5440902709961,0.16027058660984,2.0,5.85767030715942,6.0,1.0,0.0,6.125,17.9730968475342,0.0,2.51999998092651,2.0,1.48760330677032,0.615347325801849,0.492799282073975,0.0,0.0,0.0,0.400000005960464,4.0,0.0,3.0,5.70587682723999,4.0,0.0,10.2689142227173,36.0,6.125,9.5779161453247,2.52,2.0,11.8823909759521,1.0,1.48760330578512,0.0,0.83710366487503,0.0,7.88211250305176,277.965454101562,1.0,0.0,0.0,1.10144436359406,4.21764993667603,0.0,0.0,0.0,0.819035589694977,0.0,303.031890869141,1.0,8.0,0.340432077646255,0.0,8.0,369.900695800781,16.0,,167.328231811523,52.9000015258789,0.0,298.472930908203,64.0921096801758,0.0,0.0,0.117851130664349,0.0,0.146878257393837,10.3636560440063,0.201184466481209,15.9959182739258,-0.0410769283771515,-0.00952873099595308,0.0,0.16666667163372,-0.0157069284468889,160.751281738281,-0.0360031388700008,250.677734375,11.8999996185303,0.564465880393982,35.4553527832031,1.0,0.124473005533218,1.38128685951233,-0.3277,0.0,0.200000002980232,0.0,0.0,0.0,0.0,261.467559814453,0.666666686534882,1.0,0.0,4.44855976104736,180.969131469727,0.175907596945763,1.0,16.1783447265625,16.1731967926025,2.58972525596619,0.0,0.0,0.318292647600174,1.93677878379822,0.0,0.0,0.0,100.716270446777,0.349026501178741,1.2574051618576,0.0,-69.7085952758789,0.427142322063446,0.14570227265358,0.798048555850983,-19.2821559906006,0.251166790723801,0.790854513645172,0.0438742600381374,8.0,0.0,0.0,0.0,0.0,0.0,36.4778022766113,52.9,0.160603642463684,0.303674966096878,8.0,-25.2473258972168,0.693710148334503,0.0,-0.569999992847443,0.0,0.824092388153076,4.0,-6.98368501663208,1.0,0.0912870913743973,1.0,59.0,0.0816496610641479,0.0349240861833096,0.0,-0.391070246696472,4.0,,25.772,36.0,0.0,0.0,5.98312759399414,0.0,1.0,3.82569861412048
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,4.65294504165649,0.0,4.51197528839111,7.32753562927246,2.81471371650696,0.0,1.83192729949951,0.0,0.350788354873657,7.81932401657104,0.0,1.21026992797852,43.181999206543,30.0660152435303,1.80941450595856,0.0,164.075996398926,0.514425337314606,0.0,0.136082768440247,7.0,3.37953472137451,0.0,0.0,0.316629499197006,0.41167363524437,112.791465759277,-0.474493652582169,1.19055080413818,0.0,1.0,0.0,-0.0848270282149315,3.18138217926025,0.545454545454545,0.0,0.0,0.262275755405426,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.543107569217682,0.0,0.0,0.0,0.0,0.0,493.059997558594,0.683370471000671,3.0,3.0,1.02408313751221,0.0,0.0,-1.50940001010895,0.0,0.0510212518274784,0.0,2.0,0.0,1.0,97.3035736083984,0.0,1.46000003814697,221.0,145.816879272461,0.137310236692429,4.0,7.26480007171631,12.0,1.0,0.0,12.0,8.04445362091064,0.0,6.50887584686279,12.0,6.25,0.742162585258484,0.901047587394714,0.0,0.0,0.0,0.428571432828903,6.0,0.0,3.0,14.5242729187012,6.0,0.0,15.8178520202637,48.0,12.0,13.2421007156372,6.50887573964497,4.0,15.8786668777466,3.0,6.25,0.0,1.13087046146393,0.0,15.5424184799194,437.944854736328,3.0,0.825481832027435,0.0,1.47633266448975,15.3211364746094,0.0,0.0,0.894427180290222,1.65812766551971,0.0,453.145538330078,1.0,11.0,0.246933564543724,0.0,12.0,510.425018310547,26.0,,444.114227294922,93.3600006103516,0.0,264.551544189453,394.878326416016,0.0,0.0,0.0,0.0,0.335940986871719,16.9228973388672,0.0,16.0169982910156,-0.0735858529806137,-0.132113918662071,0.0,0.0,0.0700886100530624,138.387145996094,-0.015278541482985,565.477478027344,11.9989995956421,0.315517604351044,51.2613945007324,1.0,0.211817145347595,1.37442028522491,-1.2962,0.0,1.16253924369812,0.0,0.0,0.0,0.0,257.865081787109,0.75,3.0,0.0,6.92033720016479,386.430603027344,0.298909664154053,0.0,25.3031024932861,19.2525119781494,3.64975047111511,0.0,0.0,0.353414595127106,2.63866662979126,0.0,0.0,0.0,119.477928161621,0.417387902736664,1.22269034385681,0.0,-179.046844482422,0.515795052051544,0.322527289390564,0.74720823764801,-32.0088844299316,0.347269415855408,2.2782883644104,0.158626452088356,11.0,0.25,0.0,0.0,0.0341111533343792,0.0,45.0841598510742,93.36,0.17390438914299,0.140327051281929,11.0,-67.5620727539062,1.0061457157135,0.0,-1.90499997138977,3.0,0.701090335845947,4.58496236801147,-12.0783281326294,6.0,0.0,3.0,118.0,0.0,0.0,0.0,-0.393569886684418,6.0,,42.1414,48.0,0.0,0.0,9.56047821044922,0.0,6.0,5.59575414657593
-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%29,7.67665481567383,0.0,12.100136756897,14.6765022277832,6.07788133621216,0.0,5.5815896987915,0.0,8.07097244262695,10.0872745513916,0.0,4.52099752426147,74.8607025146484,58.8870735168457,2.10322666168213,0.0,210.170994758606,3.18392443656921,12.0,2.46687150001526,9.0,4.78504514694214,0.0,0.0,0.388389676809311,0.522997319698334,93.6171188354492,-0.400271117687225,9.72837352752686,0.0,1.0,0.0,-0.0443996377289295,17.9952964782715,0.0526315789473684,0.0,0.0797588974237442,0.337852209806442,8.0,0.0,0.0,0.0,0.0,0.0,1.0,0.303184628486633,0.0,0.0,0.0,0.0,0.0,752.02001953125,0.611610293388367,15.0,1.0,0.630320370197296,12.0,0.0,1.9621000289917,0.0,0.0438819229602814,0.0,0.0,0.0,0.0,203.440155029297,1.0,2.89000010490417,513.0,209.663696289062,0.0322378687560558,1.0,14.5964603424072,25.0,0.0,0.0,12.055401802063,12.0270595550537,0.0,4.93827152252197,4.0,2.419753074646,0.889400243759155,1.21787130832672,0.0,0.0,0.0,0.444444447755814,2.0,0.191638320684433,1.0,32.1694984436035,2.0,0.0,18.1344566345215,92.0,12.0554016620499,19.6644630432129,4.93827160493827,2.0,28.3841133117676,1.0,2.41975308641975,0.0,2.3773558139801,0.0,25.6644630432129,1155.05725097656,1.0,1.26940941810608,0.0,4.29504156112671,21.9965553283691,12.0,0.0,1.4816472530365,5.76007175445557,0.0,1376.18273925781,0.0,19.0,0.143305718898773,0.0,17.0,1981.28759765625,30.0,0.0,1804.4970703125,32.5900001525879,0.0,483.1240234375,1383.19506835938,0.0,0.0,0.078567422926426,0.0,0.134301453828812,15.5316905975342,0.37359693646431,15.9949188232422,-0.0770390778779984,0.0131463687866926,5.0,0.628175258636475,0.00584734976291656,128.740524291992,-0.018114160746336,594.384521484375,11.8500003814697,0.480757772922516,50.9156112670898,1.0,0.368342310190201,1.32508909702301,3.8657,0.0,0.0,0.0,0.0,0.0,7.0,352.740844726562,0.800000011920929,1.0,0.0,9.64298629760742,363.531707763672,0.162320867180824,0.0,36.9703102111816,25.3085117340088,5.69331121444702,0.0,0.0,1.02373147010803,4.33439064025879,0.0,1.0,0.0,224.00032043457,1.57566940784454,3.06816649436951,0.0,-230.852828979492,0.541146636009216,1.79495334625244,2.38791012763977,-25.6070976257324,1.6376713514328,3.8498363494873,0.970469951629639,19.0,5.9316611289978,0.0,0.0,0.622137665748596,0.0,129.190200805664,32.59,0.137473955750465,0.21260978281498,19.0,-133.142318725586,0.473139137029648,0.0,2.59800004959106,2.0,0.837679147720337,5.08746290206909,-14.7686672210693,1.0,0.0441941730678082,1.0,261.0,0.153896108269691,0.218667790293694,0.0,-0.348237693309784,8.0,0.0,70.0818,92.0,0.0,4.0,11.8280630111694,0.0,1.0,8.23718357086182
-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%2C1H3,9.14390182495117,2.0,17.7141895294189,22.5980987548828,7.35468292236328,0.0,5.72011423110962,0.0,1.81531202793121,9.72765064239502,0.0,4.47736597061157,91.9810028076172,203.616424560547,3.39761543273926,0.0,292.204992294312,2.55774283409119,12.0,1.6691118478775,14.0,4.92710399627686,0.0,0.0,0.299530357122421,0.34552201628685,133.641510009766,-0.5467689037323,16.0009994506836,0.0,1.0,0.0,-0.0441788993775845,16.7202339172363,0.375,0.0,0.0448895953595638,0.170793071389198,9.0,0.0,0.0,0.0,0.0,0.0,2.0,0.457834511995316,0.0,0.0,0.0,0.0,0.0,1430.0400390625,0.700469672679901,12.0,0.0,1.27865171432495,12.0,0.0,1.53629994392395,0.0,0.0489664487540722,0.0,0.0,0.0,0.0,363.327667236328,2.0,3.10999989509583,1340.0,663.225769042969,0.06577068567276,3.0,25.3984813690186,31.0,2.0,0.0,19.3263893127441,2.65087604522705,0.0,10.7799997329712,7.0,6.42804956436157,0.907110452651978,0.947694182395935,0.0,0.200000002980232,0.0,0.5,4.0,0.248005643486977,4.0,91.564323425293,4.0,0.0,26.0978755950928,108.0,19.3263888888889,25.9925518035889,10.78,4.0,33.5414886474609,0.0,6.42804967129291,0.0,2.37849545478821,0.0,35.317195892334,1245.00085449219,0.0,1.88038718700409,0.0,3.67015910148621,34.645565032959,12.0,0.0,0.70085734128952,5.07293701171875,0.0,1384.1923828125,0.0,24.0,0.150349617004395,0.0,23.0,1746.57409667969,43.0,0.0,1744.67468261719,52.5999984741211,0.0,586.560913085938,1535.60217285156,0.0,0.0,0.0,0.0,0.550307333469391,27.6121406555176,0.185395404696465,15.9979333877563,-0.373200178146362,0.20719438791275,3.0,0.168393835425377,-0.0427294597029686,288.757446289062,-0.318189740180969,1314.67236328125,11.8500003814697,0.296913594007492,67.0835037231445,0.0,0.337909758090973,1.25062811374664,4.0005,0.0,0.200000002980232,1.26491105556488,2.0,0.0,9.0,504.479919433594,1.0,0.0,0.0,13.1575727462769,920.888061523438,0.185561031103134,0.0,49.9838600158691,35.265754699707,7.69254112243652,0.0,0.0,0.689586639404297,5.09678745269775,0.0,2.0,0.0,215.72248840332,0.850783288478851,3.31069374084473,0.0,-393.784271240234,0.495880007743835,0.878518044948578,2.02693772315979,-31.8177509307861,1.26641654968262,2.36021757125854,0.595686554908752,24.0,4.32963848114014,0.0,0.0,0.328884333372116,0.0,155.363845825195,52.6,0.295319974422455,0.161237567663193,24.0,-283.604370117188,1.48629236221313,0.0,3.38800001144409,4.0,0.814438939094543,5.52356195449829,-22.9152202606201,9.0,0.0,0.0,492.0,0.0598527938127518,0.050458237528801,0.0,-0.312027782201767,13.0,0.0,87.194,108.0,0.0,3.0,16.4933528900146,0.0,9.0,11.2195453643799
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.91228413581848,,4.29992771148682,6.27086448669434,2.30209517478943,,1.59538793563843,0.0,2.75489544868469,8.12963104248047,,1.10517168045044,40.0862007141113,18.3389129638672,1.52693271636963,,96.0879974365234,0.348461717367172,6.0,0.144337564706802,5.0,5.44758939743042,0.0,0.0,0.273009449243546,0.117851130664349,0.0,-0.120482534170151,7.73231601715088,0.0,1.0,0.0,-0.016327140852809,3.96540641784668,0.125,,0.0,0.139904662966728,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.342279940843582,,,0.0,0.0,,268.0,0.726990580558777,6.0,,0.320830166339874,6.0,,1.51470005512238,,0.0321821495890617,,0.0,0.0,,79.0715408325195,0.0,2.33999991416931,64.0,34.8952751159668,0.0708043053746223,1.0,3.50030946731567,7.0,,0.0,6.125,4.71219968795776,0.0,3.11111116409302,2.0,1.79999995231628,0.843566119670868,0.20412415266037,,0.0,0.0,0.400000005960464,0.0,0.0,1.0,9.15285110473633,0.0,0.0,8.0,34.0,6.125,8.0,3.11111111111111,0.0,9.0,0.0,1.8,0.0,0.492799282073975,0.0,7.0,380.579162597656,0.0,2.00414514541626,,0.594861328601837,3.0,6.0,0.0,0.5,0.492799282073975,0.0,395.764465332031,0.0,8.0,0.243496358394623,0.0,8.0,444.308013916016,18.0,,321.839263916016,0.0,0.0,329.796234130859,118.681030273438,0.0,,0.0,0.0,0.00121357454918325,10.9320697784424,0.102062076330185,12.1500825881958,-0.000279268540907651,-0.000278649618849158,1.0,0.0721687823534012,-4.63812102680095e-05,149.721267700195,-2.44767352342024e-06,145.543273925781,11.8500003814697,0.432934492826462,15.9981813430786,,0.264274507761002,1.34396553039551,2.249,0.0,0.0,0.0,0.0,,5.0,239.758758544922,0.666666686534882,0.0,,5.09385824203491,105.808586120605,0.0,0.0,20.7479305267334,10.6135520935059,2.97134375572205,0.0,0.0,0.253933906555176,1.83915197849274,0.0,0.0,,90.0374908447266,0.253933906555176,1.25107300281525,0.0,-39.7346878051758,0.568751096725464,0.169289261102676,0.713712811470032,-5.38462972640991,0.407100260257721,2.2943160533905,0.123928338289261,8.0,0.0,0.0,0.0,0.0453609228134155,0.0,29.6940269470215,0.0,0.0900528952479362,0.140554934740067,8.0,-13.1043510437012,0.444004207849503,0.0,2.93799996376038,2.0,1.0,4.0,-1.77583074569702,1.0,0.0,0.0,60.0,0.0320750139653683,0.0226804614067078,0.0,-0.210048526525497,4.0,,35.82,34.0,,1.0,5.81999111175537,0.0,1.0,3.9318516254425
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,3.43006896972656,0.0,3.2924485206604,5.80730390548706,2.81349611282349,0.0,1.99955224990845,0.0,1.52880704402924,7.96738624572754,0.0,1.20977282524109,36.0083999633789,15.1058940887451,2.41666626930237,0.0,114.082997322083,0.469913214445114,6.0,0.176776692271233,5.0,3.45618033409119,0.0,0.0,0.473711222410202,0.208887293934822,0.0,-0.210801348090172,3.96540641784668,0.0,1.0,0.0,-0.0346092358231544,4.29827976226807,0.111111111111111,0.0,0.0372678004205227,0.323617517948151,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125025451183319,0.0,0.0,0.0,0.0,0.0,184.020004272461,0.52628880739212,8.0,0.0,0.234198361635208,6.0,0.0,1.37969994544983,0.0,0.0262934267520905,0.0,0.0,0.0,0.0,60.3578453063965,0.0,2.00999999046326,86.0,26.859224319458,0.0169078856706619,1.0,3.0154824256897,10.0,1.0,0.0,7.11111116409302,16.091588973999,0.0,3.23966932296753,1.0,1.70414197444916,0.563538908958435,0.402368932962418,0.0,0.0,0.0,0.400000005960464,2.0,0.117851130664349,0.0,8.5173225402832,2.0,0.0,10.1344566345215,40.0,7.11111111111111,9.719651222229,3.2396694214876,0.0,11.6644620895386,0.0,1.70414201183432,0.0,1.06903564929962,0.0,11.1627397537231,386.559661865234,0.0,1.3731781244278,0.0,1.40829122066498,6.16246128082275,6.0,0.0,1.41421353816986,1.30473780632019,0.0,416.833618164062,0.0,9.0,0.416142553091049,0.0,9.0,503.310974121094,16.0,0.0,391.916656494141,29.4300003051758,0.0,338.652893066406,142.609664916992,0.0,0.0,0.0,0.0,0.0377203896641731,8.61044883728027,0.0833333358168602,16.0168170928955,0.0033563687466085,-0.0142494114115834,2.0,0.142258897423744,-0.00345851643942297,17.805549621582,-0.00454095983877778,150.700439453125,11.9989995956421,0.415631204843521,20.6248626708984,1.0,0.175212174654007,1.08641755580902,2.3929,0.0,0.0,0.0,0.0,0.0,4.0,178.229232788086,0.666666686534882,0.0,0.0,5.16486310958862,79.3119506835938,0.0,0.0,18.8895511627197,8.90434551239014,2.73353123664856,0.0,0.0,0.396654009819031,1.87777376174927,0.0,0.0,0.0,160.423675537109,0.36655655503273,1.21380233764648,0.0,-71.3884887695312,0.545760869979858,0.294865041971207,0.665845394134521,-11.7205181121826,0.349479258060455,1.90357208251953,0.0993278697133064,9.0,1.0,0.0,0.0,0.0225656107068062,0.0,54.3279457092285,29.43,0.130331009626389,0.248024508357048,9.0,-24.1759185791016,0.0981892347335815,0.0,1.07299995422363,0.0,1.0,4.16992521286011,-3.96918749809265,1.0,0.0,0.0,67.0,0.0277777779847383,0.0402003787457943,0.0,-0.304862499237061,4.0,0.0,36.634,40.0,0.0,1.0,6.69023466110229,0.0,1.0,4.3425350189209
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,1.0,0.0,2.40101432800293,3.51806354522705,0.5,0.0,0.0,0.0,4.86492729187012,5.9972972869873,0.0,0.0,20.2943992614746,6.39305210113525,1.06371819972992,0.0,48.0439987182617,0.0,0.0,0.0,3.0,4.8872218132019,0.0,0.0,0.34082418680191,0.0,0.0,-0.114601768553257,1.0,0.0,0.0,0.0,-0.0296481158584356,0.0,0.333333333333333,0.0,0.0,0.293559193611145,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.448107242584229,0.0,0.0,0.0,0.0,0.0,69.0,0.65917581319809,4.0,0.0,0.221647158265114,0.0,0.0,1.41499996185303,0.0,0.036975834518671,0.0,0.0,0.0,0.0,43.4368896484375,2.0,1.89999997615814,10.0,14.6056079864502,0.0151592334732413,0.0,2.4365508556366,1.0,0.0,0.0,4.0,6.96095895767212,0.0,3.0,4.0,4.0,0.489666193723679,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,2.73878049850464,0.0,0.0,4.0,10.0,4.0,3.0,3.0,0.0,2.0,0.0,4.0,0.333333343267441,0.0,0.0,1.0,119.528099060059,0.0,2.82842707633972,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,94.182228088379,0.0,3.0,0.302358984947205,0.0,4.0,58.7082901000977,10.0,0.0,24.290111541748,0.0,0.0,256.701690673828,0.0,0.0,0.0,0.0,0.0,0.0,6.559241771698,0.0,12.2100191116333,0.0,0.0,0.0,0.0,0.0,81.7213973999023,0.0,86.3156661987305,11.789999961853,0.522187173366547,17.102481842041,0.0,0.261861324310303,1.51646769046783,1.3584,0.0,0.0,0.0,0.0,0.0,0.0,169.211547851562,0.5,0.0,0.0,2.56891417503357,56.8971977233887,0.0,0.0,11.0407581329346,9.49175930023193,1.14982986450195,0.0,0.0,0.0,0.471404522657394,0.0,0.0,0.0,87.4901504516602,0.0,0.16666667163372,0.0,-29.4184684753418,0.546173214912415,0.0,0.0,-7.61072158813477,0.0,2.00222492218018,0.0,3.0,0.0,0.0,0.0,0.0,0.0,22.458869934082,0.0,0.12646709382534,0.181896656751633,3.0,-7.55177068710327,0.0533311441540718,0.0,1.9559999704361,4.0,1.0,3.0,-1.9536851644516,1.0,0.0,0.0,14.0,0.0,0.0,2.0,-0.294572412967682,2.0,0.0,20.394,10.0,0.0,0.0,3.41421365737915,0.0,1.0,1.91421353816986
-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%2C2-3H3,11.5803823471069,1.0,9.8881492614746,14.56236743927,10.2274761199951,0.0,9.15804767608643,1.0,0.439899384975433,12.5465898513794,0.0,7.57977485656738,93.5656967163086,114.67325592041,3.05301475524902,0.0,312.238991737366,5.46999931335449,0.0,4.35731554031372,12.0,4.34051609039307,0.0,2.0,0.228219956159592,1.70344305038452,81.1579132080078,-0.355576127767563,12.3649597167969,0.138146460056305,2.0,1.0,-0.0441087670624256,22.7578048706055,0.0714285714285714,0.0,0.741975128650665,0.189779549837112,2.0,0.0,6.78693008422852,0.189127415418625,0.0,0.0,8.0,0.399851411581039,0.0,0.0,1.0,0.0,0.0,2536.03002929688,0.771780073642731,4.0,0.0,1.20246529579163,0.0,0.0,1.32949995994568,0.0,0.0332615599036217,0.0,4.0,1.0,0.0,297.512359619141,1.0,3.54999995231628,1358.0,463.536560058594,0.111328281462193,2.0,12.8219499588013,51.0,2.0,0.0,18.3673477172852,0.643160045146942,1.0,6.55785131454468,4.0,2.74934911727905,0.80589747428894,2.56876659393311,0.0,0.0,0.190450415015221,0.5,3.0,1.04595506191254,8.0,51.1689262390137,3.0,0.344375193119049,27.3234062194824,144.0,18.3673469387755,29.3283672332764,6.55785123966942,3.0,47.0991134643555,0.0,2.74934911242604,0.646330416202545,6.49194860458374,0.0,53.6567344665527,2135.21484375,0.0,6.04276371002197,0.0,11.8096294403076,49.3246421813965,0.0,0.0,4.04875373840332,16.9324474334717,0.0,2669.4462890625,0.0,28.0,0.209650978446007,2.62074136734009,25.0,4226.59521484375,53.0,0.0,4607.99462890625,43.3699989318848,0.0,539.719299316406,3850.37182617188,0.0,0.0,0.0721687823534012,1.0,0.396180242300034,34.4417953491211,0.438638031482697,16.0061473846436,-0.198549151420593,0.0211812630295753,0.0,1.03485023975372,-0.00518210418522358,337.484069824219,-0.00952187739312649,967.352416992188,11.988395690918,0.515922963619232,48.0374755859375,0.0,0.259265542030334,1.4045205116272,4.0633,0.0,0.0833333358168602,0.447213590145111,9.0,0.0,0.0,479.180633544922,1.0,0.0,0.0,15.3457002639771,746.583251953125,0.130714923143387,0.0,59.7962036132812,20.651346206665,9.80707931518555,0.0,0.0,4.65889692306519,8.86342430114746,0.0,3.0,0.0,141.696563720703,8.05725002288818,7.97078561782837,0.0,-220.769119262695,0.488746106624603,11.0749111175537,6.85861444473267,-27.3861293792725,5.46986627578735,1.76757025718689,3.94029355049133,28.0,6.9050555229187,0.0,0.0,3.02327656745911,4.10267496109009,87.9761734008789,43.37,0.333123087882996,0.166522175073624,28.0,-137.070510864258,1.6212033033371,0.0,3.98399996757507,2.0,0.869285106658936,5.64385604858398,-17.0034236907959,2.0,0.0721687823534012,0.0,489.0,0.368305385112762,0.773914039134979,1.0,-0.340099722146988,11.0,0.0,95.423,144.0,0.0,1.0,17.8196258544922,5.0,2.0,11.8996143341064
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,6.48749780654907,1.0,9.81843948364258,12.1195592880249,4.93752384185791,0.0,3.60103964805603,0.0,3.64870190620422,8.57056617736816,1.0,3.21497464179993,70.4521026611328,48.9087867736816,1.25826513767242,0.0,209.5909948349,1.65425360202789,12.0,1.06531405448914,10.0,5.53903722763062,0.0,0.0,0.423381984233856,0.421290040016174,34.5830268859863,-0.429100036621094,8.69190216064453,0.0,0.0,0.0,-0.0459889248013496,12.3619976043701,0.125,0.0,0.0,0.305756390094757,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.277336806058884,0.0,0.0,0.0,0.0,0.0,466.029998779297,0.576618015766144,14.0,0.0,0.584405601024628,12.0,0.0,0.931100010871887,0.0,0.0436816476285458,0.0,0.0,0.0,0.0,157.524719238281,0.0,2.45000004768372,404.0,159.652191162109,0.0860472396016121,0.0,11.9332714080811,18.0,0.0,0.0,11.484375,4.16223049163818,0.0,5.36507940292358,0.0,3.5,0.855598151683807,0.98559856414795,0.0,0.0,0.0,0.5,2.0,0.0,0.0,23.9055938720703,2.0,0.0,23.8472099304199,74.0,11.484375,18.7821063995361,5.36507936507936,1.0,26.5642127990723,1.0,3.5,0.0,1.62954914569855,0.0,23.5642127990723,867.363525390625,0.0,0.0,0.0,1.96420383453369,14.7821063995361,12.0,0.0,0.0,2.76322031021118,0.0,963.750732421875,0.0,16.0,0.103821031749249,0.0,15.0,1225.615234375,25.0,,1046.67150878906,35.25,0.0,488.090209960938,718.500915527344,0.0,1.0,0.0,0.0,0.158145248889923,12.6080703735352,0.16666667163372,34.9688529968262,-0.0615888610482216,-0.013026176020503,4.0,0.284517794847488,-0.0063239554874599,80.0923690795898,-0.0619644075632095,529.732299804688,11.8500003814697,0.35895374417305,46.868408203125,0.0,0.357598811388016,1.18731474876404,3.7145,1.0,0.0,0.0,0.0,0.0,8.0,301.3828125,1.0,0.0,0.0,8.73829460144043,305.453186035156,0.0661656782031059,0.0,31.869930267334,22.831226348877,4.9066047668457,0.0,0.0,0.554505228996277,3.56145358085632,0.0,0.0,0.0,221.290435791016,0.540796756744385,2.18141603469849,0.0,-224.279098510742,0.551024198532104,0.602014720439911,1.30057799816132,-24.0371799468994,0.918176889419556,0.86694723367691,0.361859768629074,16.0,1.53261888027191,0.0,0.0,0.180626302957535,0.0,115.662582397461,35.25,0.118355363607407,0.122446238994598,16.0,-117.224685668945,1.0428546667099,0.0,1.82599997520447,0.0,0.933834314346313,4.90689039230347,-12.563591003418,2.0,0.0,1.0,240.0,0.0555555559694767,0.0702150091528893,0.0,-0.310048550367355,9.0,0.0,62.3804,74.0,0.0,0.0,10.6733617782593,0.0,2.0,7.23718357086182
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,3.52072596549988,0.0,1.42244672775269,2.7983078956604,1.73205077648163,0.0,0.0,0.0,7.86563682556152,7.65069675445557,0.0,0.0,21.816499710083,5.87297439575195,0.797045171260834,0.0,151.921995162964,0.0,0.0,0.0,3.0,3.45525002479553,0.0,1.0,0.820542931556702,0.521869122982025,32.2034187316895,-0.632883608341217,0.0,0.0155869917944074,0.0,0.0,-0.123715706169605,0.0,0.166666666666667,0.0,0.159065887331963,0.216338753700256,0.0,0.0,0.0,0.0200404189527035,0.0,0.0,0.0,0.414251744747162,0.0,0.0,0.0,0.0,0.0,7.05000019073486,0.179457068443298,0.0,0.0,0.138414978981018,0.0,0.0,2.29769992828369,0.0,0.0402725525200367,0.0,1.0,0.0,0.0,18.3174457550049,0.0,1.12999999523163,42.0,14.1282205581665,0.206844985485077,2.0,4.11067867279053,6.0,0.0,0.0,7.0,8.29987907409668,0.0,1.85185182094574,7.0,2.66666674613953,0.61373907327652,1.65470051765442,0.0,0.0,0.288675129413605,0.333333343267441,0.0,0.866025388240814,0.0,2.41843152046204,0.0,0.288675129413605,26.9316387176514,30.0,7.0,11.6488304138184,1.85185185185185,0.0,26.8677158355713,0.0,2.66666666666667,0.0,2.5980761051178,0.0,28.0140857696533,186.186630249023,0.0,0.0,3.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,184.513885498047,0.0,6.0,0.284831136465073,0.0,7.0,207.008987426758,8.0,0.0,114.595428466797,0.0,0.0,287.282836914062,0.0,0.0,2.0,0.0,0.0,0.40569195151329,5.54220676422119,0.0,34.9701538085938,-0.160426452755928,-0.168829381465912,0.0,0.0,0.126409858465195,-204.818130493164,0.0,246.419311523438,11.998706817627,0.464598923921585,52.3919944763184,0.0,0.131242915987968,1.71937203407288,2.3524,5.0,0.0,0.0,0.0,0.0,0.0,57.3340644836426,0.5,0.0,0.0,4.47903060913086,44.2216835021973,0.100797511637211,0.0,10.2177934646606,12.8665266036987,2.16492915153503,0.0,0.0,0.70141464471817,1.93857371807098,0.0,0.0,0.0,262.152191162109,0.0353479757905006,0.742307484149933,0.0,-202.197616577148,0.840521335601807,0.0,0.0,-39.5254707336426,0.0,5.27942514419556,0.0,6.0,0.0,0.0,0.0,0.0,1.0,83.7540283203125,0.0,0.429661273956299,0.557038903236389,6.0,-64.599365234375,0.578815937042236,0.0,2.81800007820129,2.0,0.899202466011047,3.80735492706299,-12.6278448104858,1.0,0.0,0.0,29.0,0.0,0.0,0.0,-0.167861774563789,2.0,0.0,21.549,30.0,0.0,0.0,6.07735013961792,0.0,1.0,2.94337558746338
-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%29,9.54988098144531,0.0,10.6538963317871,13.5735177993774,7.43842792510986,0.0,5.76847648620605,0.0,0.0,10.0947732925415,0.0,4.91395950317383,74.8359985351562,62.8371696472168,2.21672177314758,0.0,267.164992332458,3.40921974182129,12.0,2.65972423553467,10.0,3.26874136924744,0.0,1.0,0.531682848930359,0.616966426372528,80.5506591796875,-0.769049227237701,9.72837352752686,0.0134987309575081,0.0,0.0,-0.0647230818867683,17.9952964782715,0.136363636363636,0.0,0.101629339158535,0.186718568205833,8.0,0.0,1.26940941810608,0.00275541702285409,0.0,0.0,1.0,0.279193937778473,0.0,0.0,0.0,0.0,0.0,644.049987792969,0.468317151069641,15.0,0.0,0.677394330501556,12.0,0.0,2.49710011482239,0.0,0.0420686192810535,0.0,0.0,0.0,0.0,148.147079467773,1.0,2.55999994277954,828.0,214.286376953125,0.0517846085131168,1.0,13.3079538345337,31.0,1.0,0.0,14.9173555374146,8.39638423919678,0.0,5.65289258956909,7.0,3.12244892120361,0.960477530956268,2.37977266311646,0.0,0.0,0.288675129413605,0.5,2.0,0.80401074886322,1.0,32.6634750366211,2.0,0.20412415266037,25.640588760376,110.0,14.9173553719008,24.409818649292,5.65289256198347,2.0,40.6356010437012,1.0,3.12244897959184,0.0,4.35027503967285,0.0,37.5196762084961,1184.48718261719,1.0,0.0,3.0,5.26935577392578,26.7419090270996,12.0,0.0,0.0,7.16660213470459,0.0,1427.49633789062,0.0,22.0,0.163312241435051,0.0,20.0,2080.86767578125,30.0,0.0,1924.634765625,29.1000003814697,0.0,481.889739990234,1465.00964355469,0.0,0.0,0.078567422926426,0.0,0.499009341001511,16.1590690612793,0.37359693646431,19.001256942749,-0.211519926786423,-0.214725509285927,5.0,0.628175258636475,0.215412691235542,-35.6394309997559,-0.0362984612584114,813.538269042969,11.9974021911621,0.486507445573807,60.0639686584473,0.0,0.33867734670639,1.30937790870667,3.7586,3.0,0.0,0.0,0.0,0.0,7.0,263.400482177734,1.0,0.0,0.0,10.2906999588013,380.993927001953,0.143216341733932,0.0,36.6409301757812,23.6610908508301,6.0435619354248,0.0,0.0,1.16830015182495,4.65773344039917,0.0,1.0,1.0,299.039916992188,1.61710619926453,3.30901336669922,0.0,-432.544372558594,0.543676495552063,1.88057208061218,2.42484259605408,-36.4028778076172,1.70747196674347,6.23550844192505,1.0067013502121,22.0,5.9316611289978,0.0,0.0,0.651005148887634,1.4816472530365,168.192138671875,29.1,0.484786361455917,0.322192192077637,22.0,-243.280426025391,0.70289933681488,0.0,2.99499988555908,2.0,0.85678368806839,5.32192802429199,-20.4744491577148,3.0,0.0441941730678082,1.0,342.0,0.153896108269691,0.219937637448311,0.0,-0.270173907279968,9.0,0.0,69.3687,110.0,0.0,4.0,14.3280630111694,0.0,3.0,9.44850826263428
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,1.73205077648163,0.0,1.24417495727539,2.01623344421387,0.0,0.0,0.0,0.0,3.37390065193176,3.71501851081848,0.0,0.0,8.30230045318604,3.25175404548645,0.548828482627869,0.0,58.015998840332,0.0,0.0,0.0,2.0,2.50187182426453,0.0,0.0,0.442501395940781,0.0745356008410454,0.0,-0.117413401603699,0.0,0.0,1.0,0.0,-0.0587067008018494,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.285714119672775,0.0,0.0,0.0,0.0,0.0,24.0300006866455,0.557498574256897,2.0,0.0,0.147926777601242,0.0,1.0,-0.280600011348724,0.0,0.0262841023504734,0.0,0.0,0.0,0.0,33.0994720458984,0.0,1.24000000953674,9.0,8.78261947631836,0.110716313123703,0.0,1.56052386760712,0.0,2.0,0.0,4.0,26.3144702911377,0.0,1.33333337306976,4.0,,0.495076507329941,0.577350258827209,0.0,0.0,0.0,0.5,2.0,0.0,0.0,1.08309066295624,0.0,0.0,5.90892601013184,12.0,4.0,4.27311706542969,1.33333333333333,0.0,4.43865299224854,0.0,0.0,0.0,0.0,0.0,0.0,39.6477241516113,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,31.6298027038574,0.0,3.0,0.272204846143723,0.0,4.0,25.3519535064697,7.0,0.0,0.0,34.1399993896484,0.0,243.662460327148,0.0,0.0,0.0,0.0,0.0,0.087612047791481,4.53562116622925,0.0,16.0168685913086,-0.00135040213353932,-0.0424556247889996,0.0,0.0,0.0,28.0205020904541,0.0,64.6534423828125,11.9999990463257,0.555803835391998,20.7090682983398,0.0,0.212809130549431,1.6518839597702,0.4161,0.0,0.5,0.0,0.0,0.0,0.0,135.841491699219,1.0,0.0,0.0,2.26371026039124,36.0442047119141,0.0,0.0,6.46437883377075,6.40444898605347,0.8123619556427,0.0,1.0,0.0,0.439683973789215,0.0,0.0,0.0,107.820983886719,0.0,0.0,0.0,-28.6092376708984,0.810365974903107,0.0,0.0,-14.3046188354492,0.0,0.0787363573908806,0.0,3.0,0.0,0.0,0.0,0.0,0.0,26.2719268798828,45.82,0.166402727365494,0.333176523447037,3.0,-6.97099781036377,0.223229914903641,0.0,0.34799998998642,0.0,1.0,3.0,-3.48549890518188,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.280141919851303,1.0,0.0,15.086,12.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163
-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%2C1-3H3,12.3626461029053,6.0,11.1169271469116,18.2056312561035,11.7608594894409,0.0,11.1883230209351,0.0,1.73526239395142,10.8546524047852,0.0,9.12932586669922,103.514297485352,168.788848876953,6.12089967727661,0.0,368.211990356445,7.41669988632202,12.0,5.96488189697266,10.0,5.01822757720947,0.0,0.0,0.241081967949867,0.794399976730347,159.049270629883,-0.644684135913849,1.32454168796539,0.0,3.0,0.0,-0.0684256553649902,14.1603002548218,0.09375,0.0,0.176180154085159,0.134424090385437,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.305933773517609,0.0,0.0,0.0,0.0,0.0,1548.07995605469,0.758918046951294,20.0,1.0,2.02944421768188,16.0,0.0,-2.1324999332428,0.0,0.0533754825592041,0.0,2.0,0.0,0.0,304.781158447266,1.0,2.77999997138977,1722.0,815.02392578125,0.0531595759093761,1.0,21.4355716705322,57.0,1.0,1.0,19.93359375,3.61769199371338,0.0,7.60183238983154,2.0,2.92590022087097,0.759440124034882,1.97248339653015,0.0,2.99549388885498,0.0,0.5,7.0,0.691060602664948,0.0,84.7284317016602,8.0,0.0,34.1957511901855,162.0,19.93359375,36.6492881774902,7.6018325697626,2.0,56.0842170715332,1.0,2.92590027700831,0.391486763954163,5.77586221694946,0.0,67.1833267211914,1965.36279296875,1.0,1.82378327846527,0.0,11.3392820358276,73.2762451171875,12.0,0.0,7.74337148666382,17.2503566741943,0.0,2475.98120117188,0.0,32.0,0.336209148168564,0.0,28.0,3886.94018554688,44.0,0.0,4304.654296875,92.6800003051758,0.0,474.669586181641,4083.47192382812,0.0,0.0,0.196418553590775,0.0,1.06453263759613,29.9453125,0.499485075473785,16.0025634765625,-0.493002206087112,0.0223001558333635,10.0,1.02427113056183,-0.32501631975174,328.162475585938,0.461525768041611,1694.6455078125,11.996150970459,0.534804880619049,77.1876754760742,0.0,0.207973450422287,1.43056833744049,3.0236,0.0,0.25,2.1991720199585,0.0,0.0,2.0,480.940673828125,1.0,0.0,0.0,15.2690534591675,1286.09704589844,0.250977635383606,3.0,52.2846870422363,33.8250503540039,8.52770328521729,0.0,0.0,1.93993198871613,6.43791484832764,0.0,1.0,0.0,152.778182983398,2.96090459823608,5.09723567962646,0.0,-408.548492431641,0.589829623699188,3.64025974273682,3.85636234283447,-43.3626251220703,2.63664174079895,4.54755640029907,1.73660910129547,32.0,27.5482120513916,0.0,0.0,1.16478872299194,0.0,96.8184127807617,96.59,0.203467860817909,0.0814542099833488,32.0,-258.904876708984,0.9678036570549,0.0,2.13199996948242,0.0,0.749022364616394,5.80735492706299,-27.4797134399414,3.0,0.0793816149234772,1.0,504.0,0.160224080085754,0.251238137483597,2.0,-0.376685231924057,9.0,0.0,98.6928,162.0,0.0,3.0,19.5766220092773,1.0,3.0,13.5832490921021
-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%2C7H2,5.51472949981689,0.0,4.57095003128052,7.89516830444336,4.74757766723633,0.0,3.92613959312439,0.0,1.49941504001617,9.89556980133057,0.0,3.11477899551392,51.6682014465332,37.3066101074219,2.12111711502075,0.0,178.129996299744,1.60593521595001,6.0,1.0577198266983,7.0,3.59803557395935,0.0,0.0,0.228483617305756,0.26916179060936,27.3318557739258,-0.177431285381317,9.53586959838867,0.0,0.0,0.0,-0.0327329114079475,7.35996675491333,0.133333333333333,0.0,0.0592965446412563,0.339541614055634,2.0,0.0,0.0,0.0,0.0,0.0,4.0,0.417589128017426,0.0,1.0,0.0,0.0,0.0,602.039978027344,0.771516382694244,6.0,0.0,0.599128901958466,6.0,0.0,-1.49360001087189,0.0,0.0326234959065914,0.0,1.0,0.0,1.0,149.816207885742,2.0,2.11999988555908,295.0,116.341300964355,0.15238444507122,1.0,6.33496332168579,19.0,1.0,0.0,10.5155553817749,9.28030204772949,0.0,5.18559551239014,2.0,2.53439998626709,0.764125883579254,0.469416111707687,0.0,0.0,0.0,0.428571432828903,4.0,0.136082768440247,4.0,17.7467517852783,4.0,0.0,15.8544330596924,68.0,10.5155555555556,16.5781955718994,5.18559556786704,2.0,20.7167625427246,0.0,2.5344,0.0,1.42949759960175,0.0,20.9936656951904,782.471862792969,0.0,0.0,0.0,2.47093868255615,18.1871910095215,6.0,0.200000002980232,0.0,3.28537702560425,0.0,892.125549316406,1.0,15.0,0.26866015791893,0.0,14.0,1160.50720214844,27.0,,1093.00439453125,45.560001373291,0.0,413.331390380859,802.393676757812,0.0,0.0,0.0,0.0,0.137881591916084,17.1496906280518,0.185395404696465,15.9949188232422,-0.0746477469801903,0.0402817465364933,1.0,0.165963649749756,-0.0514110624790192,239.294570922852,0.0421902388334274,342.201507568359,11.9884376525879,0.508916437625885,28.8001651763916,1.0,0.184216544032097,1.37972283363342,2.2279,0.0,0.0,0.0,1.0,0.0,4.0,339.978912353516,0.75,0.0,0.0,7.9650673866272,264.014068603516,0.062024362385273,2.0,30.3703098297119,14.3759746551514,4.91433906555176,0.0,0.0,0.674624979496002,3.54266023635864,0.0,0.0,0.0,100.68433380127,0.988320231437683,2.64860916137695,0.0,-78.1874389648438,0.45321723818779,1.13762044906616,1.9258975982666,-14.4241905212402,1.35407280921936,2.23084092140198,0.594136595726013,15.0,1.0,0.0,0.0,0.330793380737305,0.0,44.3678817749023,45.56,0.0949622839689255,0.107928685843945,15.0,-34.4543304443359,1.20310080051422,0.0,0.523000001907349,0.0,0.937975645065308,4.80735492706299,-6.35621070861816,2.0,0.0,0.0,164.0,0.0893949195742607,0.0754867568612099,0.0,-0.326467096805573,6.0,,51.1102,68.0,0.0,1.0,9.8031187057495,0.0,2.0,6.91501474380493
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,4.7717170715332,0.0,4.42589521408081,6.66884660720825,3.58154726028442,0.0,2.19468545913696,0.0,4.6940279006958,7.70655202865601,1.0,1.74405467510223,9.67249965667725,16.6638298034668,2.2373571395874,0.0,148.076996803284,0.978095650672913,6.0,0.336287319660187,6.0,3.55406260490417,0.0,0.0,0.456297129392624,0.259686440229416,70.2393798828125,-0.447882443666458,1.65096366405487,0.0,0.0,0.0,-0.0793475732207298,5.85380077362061,0.0909090909090909,0.0,0.0339391753077507,0.365456938743591,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.195654213428497,0.0,0.0,0.0,0.0,0.0,179.050003051758,0.543702900409698,11.0,1.0,0.533676326274872,6.0,1.0,-1.25680005550385,0.0,0.0511142760515213,0.0,0.0,0.0,0.0,73.3542327880859,0.0,1.57000005245209,152.0,72.0014877319336,0.000838894222397357,0.0,6.8961353302002,14.0,2.0,1.0,9.09090900421143,10.4598379135132,0.0,3.59999990463257,2.0,2.21453285217285,0.577421963214874,0.971404492855072,0.0,0.0,0.0,0.5,4.0,0.333333343267441,0.0,9.93958473205566,2.0,0.0,14.0433835983276,52.0,9.09090909090909,12.7713947296143,3.6,1.0,17.767578125,2.0,2.21453287197232,0.0,2.12630128860474,0.0,17.2107582092285,443.027709960938,1.0,0.0,0.0,2.02068448066711,10.5462961196899,6.0,0.0,0.0,2.72215032577515,0.0,492.999603271484,0.0,11.0,0.335493862628937,0.0,11.0,634.695434570312,17.0,0.0,532.935180664062,80.3899993896484,0.0,297.069793701172,254.359100341797,0.0,0.0,0.0,0.0,0.1363325715065,7.15524196624756,0.0680413842201233,15.996922492981,-0.00785464141517878,-0.0252186134457588,3.0,0.175366476178169,-0.0120617337524891,32.1049346923828,-0.0661006271839142,360.535522460938,11.8500003814697,0.474755436182022,47.9198341369629,0.0,0.247750446200371,1.16411471366882,1.4058,0.0,0.814325273036957,0.0,0.0,0.0,3.0,199.707046508789,1.0,0.0,0.0,5.52032470703125,196.024200439453,0.191226854920387,0.0,19.1667575836182,18.7747421264648,2.83907103538513,0.0,1.0,0.424495458602905,2.00022840499878,0.0,0.0,0.0,167.602111816406,0.356338948011398,1.22483849525452,0.200000002980232,-164.511322021484,0.493705064058304,0.353600591421127,0.645625233650208,-29.145092010498,0.394091933965683,1.57954621315002,0.142356008291245,11.0,1.65096366405487,0.0,0.0,0.0305836480110884,0.0,61.5617942810059,92.07,0.260217815637589,0.221953719854355,11.0,-60.4265174865723,0.00559445703402162,0.0,1.11899995803833,0.0,0.808773159980774,4.45943164825439,-10.7052593231201,1.0,0.0,2.0,99.0,0.0240562614053488,0.0354054644703865,0.0,-0.383908122777939,5.0,0.0,41.3412,52.0,0.0,0.0,8.43072128295898,0.0,1.0,5.10906076431274
-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%29,12.5559740066528,0.0,11.3358163833618,18.1383056640625,9.69756984710693,0.0,7.64509916305542,0.0,0.614285290241241,11.6217594146729,0.0,5.90492820739746,108.446899414062,182.90364074707,5.51379013061523,0.0,384.287993431091,3.71394181251526,12.0,2.47297692298889,16.0,4.3900671005249,0.0,0.0,0.507466495037079,0.865191280841827,245.960983276367,-1.23098039627075,10.931378364563,0.0361295826733112,0.0,0.0,-0.0900039821863174,16.0254917144775,0.2,0.0,0.113272249698639,0.135082826018333,14.0,2.0,0.0,0.0120431939139962,0.0,0.0,0.0,0.426359057426453,1.0,1.0,0.0,0.0,0.0,1180.09997558594,0.492533504962921,28.0,1.0,1.1947568655014,12.0,0.0,-1.24890005588531,0.0,0.0478622615337372,0.0,0.0,0.0,0.0,239.032043457031,3.0,2.33999991416931,2428.0,579.828918457031,0.0710484832525253,0.0,23.2280941009521,42.0,4.0,0.0,22.6800003051758,2.53132963180542,0.0,10.3469390869141,4.0,6.49750089645386,0.651632845401764,2.51230525970459,0.0,0.0,0.20412415266037,0.5,8.0,0.580769538879395,0.0,84.2173767089844,9.0,0.102062076330185,39.4400520324707,144.0,22.68,41.0832366943359,10.3469387755102,9.0,53.6796188354492,2.0,6.49750096116878,0.0,4.73117160797119,1.0,55.6004219055176,1955.6884765625,3.0,0.0,0.0,6.77989387512207,50.1462745666504,12.0,1.40566754341125,0.0,8.36542320251465,0.0,2250.42944335938,0.0,30.0,0.303985953330994,0.0,28.0,3080.43408203125,42.0,0.0,2992.37060546875,,0.0,450.681854248047,2529.98168945312,0.0,0.0,0.0,0.0,0.638088941574097,26.3368988037109,0.253436774015427,31.9720726013184,-0.274603754281998,0.112113937735558,3.0,0.32819864153862,-0.258172333240509,-10.4029588699341,0.0262050144374371,1689.87255859375,11.9883060455322,0.548338115215302,96.0435333251953,1.0,0.218724176287651,1.57145118713379,1.5463,0.0,1.48550200462341,0.0,0.0,0.0,8.0,343.119934082031,1.0,0.0,0.0,14.6925964355469,832.31884765625,0.353066116571426,1.0,52.3251037597656,33.342903137207,8.73405265808105,0.0,0.0,1.46677803993225,6.49956655502319,0.0,4.0,2.0,353.522888183594,1.64263105392456,4.34638118743896,0.0,-857.553649902344,0.59675395488739,1.66931140422821,2.77875185012817,-62.700626373291,1.82762670516968,1.55975115299225,0.970848202705383,30.0,4.64250040054321,0.0,0.0,0.53082811832428,0.0,246.279190063477,149.03,0.294418752193451,0.121322743594646,30.0,-597.408630371094,1.28869903087616,0.0,0.386000007390976,0.0,0.646933853626251,5.80735492706299,-43.6799430847168,6.0,0.0,3.0,742.0,0.0766792371869087,0.0830052196979523,3.0,-0.327805608510971,15.0,0.0,100.5129,144.0,0.0,1.0,20.1480541229248,0.0,6.0,13.3481740951538
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,4.47523307800293,0.0,8.92845344543457,11.0482149124146,2.87701010704041,0.0,2.04485034942627,0.0,0.785314083099365,8.17500782012939,0.0,1.65869188308716,48.8911018371582,34.0985565185547,1.90128481388092,0.0,138.108997344971,0.739859580993652,6.0,0.421097666025162,7.0,5.39664840698242,0.0,0.0,0.236934080719948,0.274535596370697,0.0,-0.158693268895149,6.08364343643188,0.0,2.0,0.0,-0.0174939073622227,3.04182171821594,0.181818181818182,0.0,0.0,0.279443323612213,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.213684946298599,0.0,0.0,0.0,0.0,0.0,374.029998779297,0.763065934181213,9.0,0.0,0.511084854602814,6.0,0.0,1.07070004940033,0.0,0.037966400384903,0.0,0.0,0.0,1.0,110.438499450684,0.0,2.00999999046326,174.0,73.9692916870117,0.0197748523205519,0.0,5.49487543106079,10.0,0.0,0.0,9.09090900421143,2.0658016204834,0.0,4.79289960861206,5.0,3.78698229789734,0.754510998725891,0.61237245798111,0.0,0.0,0.0,0.428571432828903,3.0,0.0,0.0,19.3415794372559,3.0,0.0,12.079963684082,48.0,9.09090909090909,12.2185316085815,4.79289940828402,3.0,14.1909141540527,0.0,3.78698224852071,0.5,0.721687853336334,0.0,11.1632966995239,495.442016601562,0.0,1.73832869529724,0.0,0.760310351848602,7.83092641830444,6.0,1.0,0.5,0.953232765197754,0.0,518.685913085938,1.41421353816986,11.0,0.172089770436287,0.0,11.0,597.084777832031,22.0,0.0,465.837310791016,27.9599990844727,0.0,380.433898925781,317.494873046875,0.0,0.0,0.0,0.0,0.0909542217850685,14.0052766799927,0.102062076330185,14.0050859451294,-0.0194039475172758,-0.00125383329577744,1.0,0.0721687823534012,-0.0525638051331043,200.158401489258,0.0175156276673079,254.80632019043,11.8500003814697,0.556593537330627,21.0989799499512,2.0,0.356101542711258,1.43201971054077,2.2469,0.0,0.0,0.0,0.0,0.0,5.0,290.296142578125,0.75,0.0,0.0,6.72839212417603,194.434020996094,0.0,0.0,24.7147235870361,14.4437055587769,3.42871761322021,0.0,0.0,0.208842352032661,2.37220549583435,0.0,0.0,0.0,90.1377563476562,0.172654092311859,1.09527039527893,0.0,-60.3722991943359,0.661741256713867,0.178267031908035,0.635743260383606,-6.65527534484863,0.413724303245544,1.14639854431152,0.127752721309662,11.0,0.0,0.0,0.0,0.0571946054697037,0.0,34.2914581298828,27.96,0.103595890104771,0.130058914422989,11.0,-22.9676704406738,0.218476831912994,0.0,0.5,0.0,1.0,4.45943164825439,-2.5318922996521,2.0,0.0,0.0,120.0,0.0320750139653683,0.0143443830311298,0.0,-0.197723895311356,6.0,0.0,44.645,48.0,0.0,0.0,8.10444831848145,0.0,2.0,5.2876935005188
-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,10.0367803573608,1.0,,,8.61163425445557,0.0,7.13195848464966,0.0,,10.0207033157349,0.0,5.547278881073,26.5088005065918,,,0.0,292.157992362976,4.11344289779663,12.0,2.80223941802979,10.0,4.92051410675049,0.0,0.0,,0.687337934970856,,,2.60102272033691,0.0,0.0,0.0,,15.9185342788696,0.0416666666666667,0.0,0.115376368165016,,1.0,0.0,0.0,0.0,0.0,0.0,12.0,,0.0,0.0,0.0,0.0,0.0,834.070007324219,,11.0,5.0,,17.0,0.0,-2.92689990997314,0.0,,0.0,2.0,0.0,0.0,,0.0,2.33999991416931,986.0,,,0.0,,40.0,1.0,5.0,16.84375,,0.0,6.48148155212402,0.0,3.16534781455994,,1.96120929718018,0.0,0.0,0.0,0.5,6.0,0.62265956401825,0.0,,7.0,0.0,27.4212837219238,120.0,16.84375,26.6567363739014,6.48148148148148,2.0,41.3134727478027,5.0,3.16534777176177,0.0,4.74640226364136,0.0,48.6331558227539,1322.07177734375,5.0,0.0,0.0,7.5570855140686,44.1858177185059,12.0,0.0,0.0,11.1309700012207,0.0,1593.6826171875,0.0,24.0,,0.0,22.0,2329.41552734375,34.0,0.0,2463.5390625,127.449996948242,0.0,,2039.6943359375,0.0,0.0,0.0,0.0,0.730861186981201,15.9924840927124,0.168957859277725,16.0068874359131,-0.126953318715096,-0.251307457685471,7.0,0.533011436462402,-0.146527543663979,,0.230812728404999,,11.9884796142578,,,0.0,,,1.988,0.0,2.4663667678833,1.41714465618134,0.0,0.0,5.0,,1.0,0.0,0.0,11.0940160751343,,,1.0,40.0155143737793,,6.34999465942383,0.0,0.0,1.31305491924286,4.93372344970703,0.0,1.0,0.0,,1.70420050621033,3.44985365867615,0.0,,,2.05662989616394,2.38159418106079,,1.62139940261841,8.56674385070801,0.926616668701172,24.0,15.1241436004639,0.0,0.0,0.529114484786987,0.0,,131.36,0.256984502077103,,24.0,,,0.0,0.0280000008642673,0.0,,5.45943164825439,,1.0,0.0,5.0,368.0,0.0618999414145947,0.11434417963028,0.0,-0.386504948139191,9.0,0.0,76.244,120.0,0.0,0.0,16.0161437988281,2.0,1.0,10.3799180984497
-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%2920,11.5013885498047,0.0,2.64362859725952,6.56050825119019,14.3867511749268,0.0,13.2141017913818,0.0,0.23650985956192,16.7201957702637,0.0,11.3249454498291,83.1997985839844,30.5811653137207,2.24975180625916,0.0,490.638987541199,8.67335605621338,0.0,5.88321208953857,6.0,7.08480787277222,0.0,9.0,0.826937854290009,4.87904167175293,49.5890159606934,-1.50018227100372,0.0,0.72766101360321,0.0,0.0,-0.135170459747314,0.0,0.0,0.0,6.60338497161865,0.161628842353821,1.0,0.0,0.0,2.77818655967712,0.0,0.0,1.0,0.310833990573883,0.0,0.0,0.0,0.0,0.0,205.110000610352,0.173062115907669,2.0,0.0,0.313959151506424,0.0,0.0,4.4987998008728,0.0,0.0315180346369743,0.0,0.0,0.0,0.0,87.636978149414,0.0,1.35000002384186,604.0,158.985870361328,0.254115641117096,0.0,15.9604272842407,72.0,1.0,0.0,13.4399995803833,7.71003532409668,0.0,2.22222232818604,0.0,0.449999988079071,0.516901016235352,4.49102544784546,0.0,0.0,0.644337594509125,0.333333343267441,1.0,5.66212558746338,0.0,14.1053991317749,1.0,2.2745189666748,98.9020080566406,164.0,13.44,44.8494644165039,2.22222222222222,1.0,116.025581359863,0.0,0.45,0.0,18.0511207580566,0.0,273.047332763672,3548.76123046875,0.0,0.0,0.0,39.6188278198242,258.300506591797,0.0,0.0,0.0,78.5701141357422,0.0,5266.41943359375,0.0,25.0,0.342923402786255,0.0,21.0,10314.2861328125,21.0,0.0,10821.19921875,17.0699996948242,0.0,662.022033691406,5272.8779296875,0.125,10.0,0.894337594509125,21.1966533660889,0.650667309761047,5.15799999237061,3.57286286354065,34.9779205322266,0.113576859235764,-0.149102911353111,0.0,10.947527885437,-0.709297060966492,-465.305236816406,0.187556475400925,1290.96313476562,11.9985313415527,0.419405698776245,118.617385864258,0.0,0.0522207021713257,1.11512887477875,4.6182,10.0,0.0,0.0,0.0,0.0,0.0,123.15291595459,0.5,0.0,0.0,16.7471828460693,223.416809082031,0.0696855634450912,0.0,40.2019996643066,22.4285831451416,9.37359142303467,0.0,0.0,20.1084079742432,12.0342350006104,0.0,1.0,0.0,588.458129882812,44.4492645263672,15.3058862686157,0.0,-1067.54626464844,0.384889185428619,89.2619247436523,13.9175109863281,-96.1887969970703,11.7746887207031,20.239200592041,8.83083152770996,25.0,0.0,0.0,0.0,5.95126962661743,4.44149208068848,418.753356933594,17.07,0.227750346064568,0.125341817736626,25.0,-759.677795410156,1.66712784767151,0.125,3.7260000705719,0.0,0.930314421653748,5.39231729507446,-68.4490127563477,0.0,0.941946685314178,0.0,221.0,3.82886695861816,11.9094018936157,0.0,-0.293300718069077,5.0,0.0,88.116,164.0,0.0,0.0,16.0773506164551,8.0,0.0,9.15470027923584
-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%2C1H3,10.0904054641724,0.0,14.3014430999756,18.2153911590576,8.27890110015869,0.0,6.83906745910645,0.0,0.923161268234253,,0.0,5.78041744232178,33.880500793457,106.336296081543,3.2718551158905,0.0,294.204993247986,3.55745267868042,12.0,2.48789691925049,11.0,,0.0,0.0,0.447231948375702,0.610982358455658,53.9467506408691,-0.63964319229126,8.92957592010498,0.0,1.0,0.0,-0.052639689296484,17.8824920654297,0.12,0.0,0.0827620327472687,0.200345665216446,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.443264305591583,0.0,0.0,0.0,0.0,0.0,938.059997558594,0.552768051624298,22.0,0.0,0.790583789348602,12.0,1.0,0.166700005531311,0.0,0.033259954303503,0.0,0.0,0.0,0.0,203.153442382812,0.0,2.67000007629395,1204.0,290.555541992188,0.0352500155568123,1.0,12.223705291748,37.0,3.0,0.0,17.8111991882324,9.52267456054688,0.0,7.92000007629395,2.0,4.15879011154175,0.97254204750061,1.59929239749908,0.0,0.0,0.0,0.454545468091965,5.0,0.423946142196655,0.0,58.0759391784668,3.0,0.0,26.4033718109131,120.0,17.8112,27.2975673675537,7.92,3.0,38.4323196411133,1.0,4.15879017013232,0.0,3.67789196968079,0.0,41.7340431213379,1460.64099121094,1.0,1.4901704788208,0.0,5.69190645217896,37.8409767150879,12.0,1.0,1.49918401241302,8.2508716583252,0.0,1714.18090820312,0.577350258827209,25.0,0.179620355367661,0.0,23.0,2375.431640625,36.0,0.0,2406.98168945312,75.5999984741211,0.0,552.287719726562,1914.26245117188,0.0,0.0,0.0,0.0,0.255127787590027,17.0856914520264,0.206930264830589,,-0.0238393116742373,-0.134345144033432,5.0,0.435882389545441,-0.0303812120109797,63.9796295166016,0.0746041536331177,867.052856445312,,0.44837874174118,52.0753211975098,1.0,0.338847219944,1.46246421337128,3.8385,0.0,0.595275402069092,0.0,0.0,0.0,7.0,335.107055664062,0.833333313465118,0.0,0.0,12.3153247833252,479.279144287109,0.0889866128563881,0.0,44.2943077087402,20.163330078125,6.96616077423096,0.0,1.0,1.13458657264709,5.13476133346558,0.0,2.0,1.0,271.127410888672,1.42490601539612,3.50165772438049,0.0,-387.773742675781,0.570821166038513,1.6287670135498,2.35384774208069,-31.9119930267334,1.60738503932953,0.0277888905256987,0.771543741226196,25.0,6.72347736358643,0.0,0.0,0.409838229417801,0.0,164.366775512695,87.28,,0.143894895911217,25.0,-235.081802368164,0.642092764377594,0.0,6.9210000038147,0.0,0.91101336479187,5.52356195449829,-19.3461494445801,3.0,0.0,1.0,432.0,0.0726673752069473,0.118647456169128,2.0,,10.0,0.0,90.6437,120.0,0.0,3.0,16.3969764709473,0.0,3.0,11.0585508346558
-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%29,8.04465103149414,1.0,13.8133277893066,17.5004444122314,5.83364200592041,0.0,3.32828211784363,1.0,0.142951935529709,9.26693534851074,0.0,2.62179136276245,73.7997970581055,104.672866821289,2.81936144828796,0.0,228.161993980408,1.36887848377228,6.0,0.805052697658539,10.0,4.34328508377075,0.0,1.0,0.277304291725159,1.37268006801605,86.2887802124023,-0.387333482503891,4.92238664627075,0.176776692271233,4.0,0.0,-0.0448790304362774,8.35253810882568,0.333333333333333,0.0,0.144213959574699,0.247099101543427,4.0,0.0,1.68811810016632,0.0322748608887196,0.0,0.0,2.0,0.266637057065964,0.0,0.0,0.0,0.0,0.0,1294.03002929688,0.722695708274841,7.0,1.0,1.00944793224335,6.0,0.0,2.15569996833801,0.0,0.0284237265586853,0.0,0.0,0.0,0.0,242.432495117188,1.0,2.77999997138977,705.0,338.625213623047,0.0495847910642624,5.0,9.5349054336548,24.0,1.0,0.0,16.0555553436279,0.752969920635223,0.0,6.96320009231567,10.0,5.26748991012573,0.975522100925446,2.03019595146179,0.0,0.0,0.20412415266037,0.5,2.0,0.814774572849274,3.0,53.3778762817383,3.0,0.20412415266037,20.3234062194824,86.0,16.0555555555556,19.3283672332764,6.9632,2.0,27.434928894043,0.0,5.26748971193416,0.982593178749084,4.08338117599487,1.0,27.3209190368652,985.068664550781,1.0,5.74553537368774,0.0,3.41538190841675,17.6604595184326,6.0,0.0,4.08059597015381,3.67450094223022,0.0,1079.22595214844,0.0,18.0,0.161102265119553,1.4622209072113,18.0,1394.06860351562,40.0,0.0,1252.08801269531,46.5299987792969,0.0,492.896697998047,877.153076171875,0.0,0.0,0.0,0.0,0.331906646490097,26.9245548248291,0.0680413842201233,15.9987077713013,-0.169066414237022,0.0174490232020617,3.0,0.184195280075073,0.010251346975565,257.964263916016,0.000887386791873723,808.995544433594,11.9961862564087,0.401991903781891,42.4558944702148,0.0,0.341984689235687,1.31414222717285,2.2385,0.0,0.5,0.333333343267441,3.0,0.0,3.0,418.574890136719,1.0,0.0,0.0,11.6170816421509,584.657592773438,0.148982986807823,0.0,43.4754447937012,16.462610244751,6.26211738586426,0.0,0.0,1.70910513401031,5.4100022315979,0.0,1.0,0.0,160.610626220703,1.47411918640137,3.12628388404846,0.0,-224.337936401367,0.645513236522675,1.23479688167572,1.66597950458527,-25.9932823181152,1.07921051979065,4.6470422744751,0.459984123706818,18.0,1.68811810016632,0.0,0.0,0.250452399253845,1.05076396465302,93.0233383178711,49.36,0.284284740686417,0.189398601651192,18.0,-129.93327331543,0.867755889892578,0.0,2.58999991416931,5.0,0.851016998291016,5.16992521286011,-15.0549325942993,6.0,0.0,1.0,290.0,0.0240562614053488,0.0579334497451782,0.0,-0.35090696811676,9.0,0.0,70.1195,86.0,0.0,2.0,13.7591485977173,0.0,6.0,8.32620429992676
-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%2C15H2,7.57633304595947,0.0,9.3900785446167,12.0485982894897,6.79351997375488,0.0,5.83452558517456,0.0,0.862616956233978,10.0913963317871,1.0,5.05256223678589,71.2730026245117,40.9210968017578,2.50855159759521,0.0,214.158994674683,3.33814358711243,12.0,2.21820974349976,8.0,5.52396297454834,0.0,0.0,0.418070822954178,0.486962258815765,93.362434387207,-0.512353897094727,6.63059282302856,0.0,0.0,0.0,-0.0719110146164894,17.832727432251,0.0,0.0,0.100592233240604,0.246772617101669,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.314719349145889,0.0,0.0,0.0,0.0,0.0,512.030029296875,0.581929206848145,17.0,0.0,0.713165521621704,12.0,0.0,0.30009999871254,0.0,0.0455745160579681,0.0,0.0,0.0,0.0,113.181045532227,0.0,2.67000007629395,452.0,138.705581665039,0.0124469650909305,0.0,8.86391639709473,31.0,2.0,0.0,12.055401802063,5.16758584976196,0.0,4.59183692932129,0.0,1.96000003814697,0.814218044281006,1.21790635585785,0.0,0.0,0.0,0.5,3.0,0.425380796194077,0.0,25.3399143218994,3.0,0.0,18.9089260101318,94.0,12.0554016620499,19.8303699493408,4.59183673469388,3.0,29.660737991333,1.0,1.96,0.0,3.28457951545715,0.0,33.9891052246094,1161.82775878906,0.0,0.0,0.0,5.63991785049438,29.6532897949219,12.0,0.0,0.0,9.08463096618652,0.0,1406.08703613281,0.0,19.0,0.208202764391899,0.0,17.0,2061.103515625,26.0,0.0,2140.14892578125,60.1599998474121,0.0,347.650970458984,1607.01538085938,0.0,0.0,0.0,0.0,0.264831691980362,11.0948629379272,0.188411757349968,15.9959230422974,-0.0788714662194252,-0.00414506532251835,5.0,0.421664476394653,0.00671388627961278,72.2637405395508,-0.147704586386681,540.470520019531,11.8500003814697,0.533125162124634,51.8126945495605,0.0,0.334512710571289,1.39589548110962,2.0442,0.0,0.200000002980232,0.0,0.0,0.0,7.0,256.638580322266,1.0,0.0,0.0,8.93529891967773,314.515563964844,0.211699768900871,0.0,33.3451385498047,20.0989723205566,5.26230764389038,0.0,0.0,1.05785858631134,4.00885343551636,0.0,2.0,0.0,184.37483215332,1.49037802219391,2.94919228553772,0.0,-225.954940795898,0.548050999641418,1.90745329856873,2.11701822280884,-31.7137222290039,1.51151514053345,0.0900600105524063,0.826553225517273,19.0,10.4148330688477,0.0,0.0,0.472833603620529,0.0,81.311767578125,60.16,0.195505529642105,0.158551320433617,19.0,-99.649154663086,0.149968490004539,0.0,0.298000007867813,0.0,0.788300216197968,5.08746290206909,-13.9861764907837,0.0,0.0,1.0,224.0,0.0674590393900871,0.114565081894398,0.0,-0.302582800388336,7.0,0.0,64.1614,94.0,0.0,4.0,11.9911994934082,0.0,0.0,8.18154048919678
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,3.87279200553894,,4.96956729888916,7.47280597686768,2.86036610603333,,1.81676292419434,0.0,2.18615651130676,8.47796726226807,0.0,1.33160018920898,43.8017997741699,22.9635448455811,2.27899670600891,,108.098997116089,0.504473328590393,6.0,0.0680413842201233,5.0,6.00395488739014,0.0,0.0,0.216361030936241,0.455341815948486,0.0,-0.0943734273314476,1.65096366405487,0.0,3.0,0.0,-0.0108650019392371,5.85380077362061,0.0,0.0,0.0833333358168602,0.134284555912018,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.28251713514328,,,0.0,0.0,,369.0,0.783638954162598,6.0,,0.341811537742615,6.0,,2.74259996414185,,0.0275213308632374,0.0,0.0,0.0,,90.9656066894531,0.0,2.45000004768372,84.0,39.6778297424316,0.0300077088177204,3.0,3.19470405578613,10.0,,0.0,7.11111116409302,1.68922734260559,0.0,2.72222232818604,0.0,1.70414197444916,0.515122056007385,0.760079681873322,,0.0,0.0,0.400000005960464,0.0,0.16666667163372,0.0,12.9510593414307,0.0,0.0,9.0,42.0,7.11111111111111,9.0,2.72222222222222,0.0,12.0,0.0,1.70414201183432,0.766309440135956,1.47827804088593,0.0,10.0,487.7451171875,0.0,3.47938084602356,,1.55802857875824,4.0,6.0,0.0,4.44149208068848,2.07593297958374,0.0,525.672973632812,0.0,9.0,0.304972022771835,0.0,9.0,663.194458007812,21.0,,510.820190429688,0.0,0.0,340.706634521484,182.159240722656,0.0,,0.0,0.0,0.00474509876221418,13.118483543396,0.0680413842201233,12.1500968933105,-0.000931941729504615,-0.00120459171012044,3.0,0.20412415266037,-0.00050750479567796,193.275360107422,-0.000665234925691038,148.611114501953,11.8500003814697,0.498227447271347,13.0784788131714,,0.248765200376511,1.35117089748383,2.6118,0.0,0.0,0.0,0.0,,3.0,266.990997314453,0.666666686534882,0.0,,6.23205089569092,116.457458496094,0.0,0.0,23.841516494751,9.37670040130615,3.23803377151489,0.0,0.0,0.790402293205261,2.58771324157715,0.0,0.0,0.0,73.7156372070312,0.711787641048431,1.66241073608398,0.0,-32.1536521911621,0.570426285266876,0.838514804840088,0.891346037387848,-3.70177817344666,0.562731385231018,7.52185487747192,0.186004236340523,9.0,1.65096366405487,0.0,0.0,0.0240562614053488,0.0,25.1154079437256,0.0,0.0986799597740173,0.142807096242905,9.0,-10.954963684082,0.22424179315567,0.0,3.25799989700317,0.0,1.0,4.16992521286011,-1.26122045516968,0.0,0.0,0.0,67.0,0.0240562614053488,0.0721687823534012,0.0,-0.201537132263184,4.0,,40.653,42.0,,3.0,6.85337114334106,0.0,0.0,4.19837713241577
-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%29,4.91738939285278,0.0,5.65007781982422,8.71249961853027,3.11628842353821,0.0,2.16864395141602,0.0,0.317867696285248,8.1015739440918,0.0,1.47248339653015,48.5611991882324,39.4638290405273,2.09893584251404,0.0,197.536995887756,0.434195280075073,0.0,0.227670907974243,8.0,3.47288584709167,0.0,0.0,0.389571696519852,0.298006236553192,83.9563827514648,-0.546645402908325,1.10520946979523,0.0,1.0,0.0,-0.0844404622912407,2.24957680702209,0.5,0.0,0.0141421351581812,0.278909027576447,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.410268217325211,0.0,0.0,0.0,0.0,0.0,420.070007324219,0.610428333282471,6.0,2.0,0.856550455093384,0.0,0.0,0.418500006198883,0.0,0.0375294871628284,0.0,1.0,0.0,1.0,98.9104461669922,0.0,1.35000002384186,278.0,138.790725708008,0.110586561262608,4.0,6.08107137680054,14.0,1.0,0.0,13.0,5.69513988494873,0.0,7.40816307067871,13.0,6.12244892120361,0.724390864372253,0.810617208480835,0.0,0.0,0.0,0.5,6.0,0.117851130664349,3.0,19.3252124786377,6.0,0.0,24.1161251068115,52.0,13.0,16.1941165924072,7.40816326530612,4.0,19.3010482788086,2.0,6.12244897959184,0.0,1.2831118106842,0.0,19.9023017883301,529.622985839844,2.0,0.685006737709045,0.0,1.73998725414276,19.8262481689453,0.0,0.333333343267441,1.0,2.13864016532898,0.0,543.305541992188,1.41421353816986,12.0,0.240910887718201,0.0,13.0,607.516662597656,25.0,,573.628784179688,85.4899978637695,0.0,318.578704833984,512.704895019531,0.0,1.0,0.0,0.0,0.351063847541809,16.4764842987061,0.0,34.9693794250488,-0.189451888203621,0.063002422451973,0.0,0.0,-0.0110470522195101,88.9025421142578,-0.148000985383987,564.835571289062,11.9985628128052,0.549573838710785,49.0971870422363,2.0,0.236376911401749,1.49745488166809,0.5034,1.0,0.646330416202545,0.0,0.0,0.0,0.0,245.718811035156,1.0,2.0,0.0,7.97688007354736,344.791625976562,0.208569094538689,0.0,26.4475154876709,15.1069355010986,4.23143148422241,0.0,0.0,0.297833114862442,2.76144790649414,0.0,1.0,0.0,156.816284179688,0.323069870471954,1.27335560321808,0.0,-220.0439453125,0.537612915039062,0.30470472574234,0.710170149803162,-33.9902496337891,0.379287779331207,0.175142243504524,0.136762395501137,12.0,0.333333343267441,0.0,1.0,0.0630376115441322,0.0,63.1240577697754,85.49,0.236433953046799,0.168458580970764,12.0,-88.5754165649414,0.963485360145569,0.0,0.168999999761581,3.0,0.79143089056015,4.70043992996216,-13.6822690963745,6.0,0.0,2.0,144.0,0.0,0.0,0.0,-0.391412168741226,7.0,,49.8326,52.0,0.0,0.0,10.2675848007202,0.0,6.0,6.11259078979492
-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%2C5-6H2,10.5139799118042,1.0,7.87960863113403,12.7228164672852,9.47815322875977,0.0,7.93161392211914,0.0,1.89375483989716,11.6300706863403,0.0,6.97484397888184,83.6788024902344,80.2334747314453,4.02130842208862,0.0,288.169992446899,5.46465110778809,12.0,4.23166036605835,10.0,5.07128524780273,0.0,1.0,0.387560039758682,1.08019459247589,277.6171875,-0.914884269237518,4.299147605896,0.0645497217774391,0.0,0.0,-0.110578931868076,18.8937854766846,0.0,0.0,0.216936945915222,0.163337752223015,9.0,0.0,2.7494592666626,0.0161374304443598,0.0,0.0,1.0,0.383775413036346,0.0,0.0,0.0,0.0,0.0,1059.06005859375,0.61243999004364,9.0,5.0,1.44574165344238,12.0,0.0,-1.04719996452332,0.0,0.072633258998394,0.0,1.0,0.0,0.0,180.8232421875,0.0,2.55999994277954,912.0,426.856048583984,0.06460040807724,1.0,21.445011138916,44.0,0.0,4.0,15.5232000350952,4.36327028274536,0.0,5.25,0.0,2.25921511650085,0.662061035633087,2.37328267097473,0.0,0.0,0.144337564706802,0.5,6.0,0.767676472663879,2.0,41.4676895141602,6.0,0.0481125228106976,26.6468143463135,130.0,15.5232,27.3246440887451,5.25,1.0,44.6492881774902,5.0,2.25921521997622,0.0,5.791907787323,0.0,52.0792541503906,1566.45446777344,5.0,0.0,0.0,9.40066242218018,42.7558479309082,12.0,0.0,0.0,14.7481441497803,0.0,1968.73278808594,0.0,25.0,0.31607061624527,0.0,22.0,3110.509765625,36.0,0.0,3216.9697265625,110.379997253418,0.0,265.752471923828,2634.70703125,0.0,0.0,0.0680413842201233,0.0,0.488663256168365,17.2208976745605,0.410886287689209,16.0007972717285,-0.118472687900066,-0.262093782424927,8.0,1.04570031166077,0.176053449511528,122.192924499512,0.121241338551044,1282.69250488281,11.9961776733398,0.557450413703918,99.5519409179688,0.0,0.214496731758118,1.42463779449463,1.3205,0.0,1.60495579242706,1.12116694450378,0.0,0.0,4.0,332.781280517578,1.0,1.0,0.0,11.4452810287476,785.572143554688,0.510917723178864,1.0,42.3071022033691,39.4667091369629,6.85290288925171,0.0,0.0,2.13801145553589,5.89342260360718,0.0,0.0,0.0,210.588363647461,3.3087306022644,4.49941635131836,0.0,-497.120361328125,0.483411937952042,4.35941314697266,3.52325654029846,-60.0852355957031,2.6401481628418,1.09662783145905,1.69437479972839,25.0,12.7888317108154,0.0,0.0,1.11082172393799,3.33070135116577,114.427322387695,110.38,0.13341398537159,0.0923461243510246,25.0,-270.1201171875,0.821899116039276,0.0,0.753000020980835,0.0,0.489082276821136,5.45943164825439,-32.6484909057617,0.0,0.0510310381650925,5.0,364.0,0.20584724843502,0.373236387968063,0.0,-0.385860592126846,9.0,0.0,75.535,130.0,0.0,3.0,15.645899772644,2.0,0.0,10.4045028686523
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.70710676908493,0.0,1.21876382827759,2.25419640541077,0.0,0.0,0.0,0.0,6.11727333068848,6.99242544174194,0.0,0.0,18.589599609375,4.07795095443726,0.639465928077698,0.0,103.925998687744,0.0,0.0,0.0,2.0,5.42599678039551,0.0,0.0,0.420265972614288,0.0,0.0,-0.0812300369143486,0.0,0.0,1.0,0.0,-0.0465219989418983,0.0,0.0,0.0,0.0,0.74269026517868,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.499927848577499,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.579734027385712,0.0,0.0,0.112052418291569,0.0,0.0,1.24150002002716,0.0,0.0179837234318256,0.0,0.0,0.0,0.0,55.9664306640625,0.0,1.57000005245209,4.0,10.8173294067383,0.17565755546093,2.0,1.7361147403717,0.0,0.0,0.0,3.0,63.0193099975586,0.0,2.0,3.0,0.0,0.7523393034935,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,1.5151549577713,0.0,0.0,46.2580909729004,6.0,3.0,7.65267562866211,2.0,0.0,6.65267562866211,0.0,0.0,0.0,0.0,0.0,0.0,111.527198791504,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,78.1987609863281,0.0,2.0,0.283678025007248,0.0,3.0,31.3256549835205,8.0,0.0,0.0,0.0,0.0,310.705841064453,0.0,0.0,0.0,0.0,0.0,0.0293095912784338,6.75603485107422,0.0,78.9185180664062,-0.0118375355377793,-0.00281726010143757,0.0,0.0,0.0,49.5476608276367,0.0,60.0539894104004,11.9989070892334,0.58412903547287,20.0423049926758,0.0,0.155498325824738,1.82302176952362,1.4012,1.0,0.0,0.0,0.0,0.0,0.0,180.126754760742,1.0,0.0,0.0,3.67106771469116,34.8153419494629,0.0,0.0,9.9039649963379,5.58764791488647,2.09583687782288,0.0,0.0,0.0,1.38873016834259,0.0,0.0,0.0,130.579086303711,0.0,0.0,0.0,-25.2386474609375,0.738964915275574,0.0,0.0,-14.4546566009521,0.0,1.54132223129272,0.0,2.0,0.0,0.0,0.0,0.0,0.0,40.5716857910156,0.0,0.0830138474702835,0.234540984034538,2.0,-7.84179496765137,0.395966619253159,0.0,1.73599994182587,2.0,1.0,2.58496260643005,-4.49114608764648,0.0,0.0,0.0,6.0,0.0,0.0,0.0,-0.196960434317589,1.0,1.0,19.468,6.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,7.03268384933472,2.0,7.11351108551025,12.2612028121948,5.130539894104,0.0,3.62277698516846,0.0,0.895534336566925,8.83086967468262,0.0,2.73376631736755,67.0721969604492,71.8995895385742,4.51997327804565,0.0,224.130994796753,1.61946988105774,6.0,1.0665534734726,9.0,3.15487551689148,0.0,0.0,0.323718845844269,0.490821182727814,49.8246955871582,-0.421984761953354,3.96540641784668,0.0,3.0,0.0,-0.0428752042353153,5.91147565841675,0.352941176470588,0.0,0.0305555555969477,0.26088547706604,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.491337865591049,0.0,0.0,0.0,0.0,0.0,689.059997558594,0.676281154155731,13.0,0.0,0.881568431854248,6.0,0.0,0.82370001077652,0.0,0.0302939806133509,0.0,1.0,0.0,1.0,171.260055541992,0.0,2.00999999046326,546.0,223.246597290039,0.0511955060064793,2.0,7.67158555984497,22.0,2.0,0.0,15.0588235855103,2.66727018356323,0.0,7.43801641464233,7.0,5.01760005950928,0.775420188903809,1.21298611164093,0.0,0.333333343267441,0.0,0.444444447755814,6.0,0.25,0.0,39.4554328918457,6.0,0.0,20.8178520202637,78.0,15.0588235294118,19.9062843322754,7.43801652892562,2.0,26.7597885131836,0.0,5.0176,0.595275402069092,2.31178212165833,0.0,27.036413192749,776.541748046875,0.0,2.27924919128418,0.0,2.93033885955811,24.0400447845459,6.0,0.0,3.67871379852295,3.75760746002197,0.0,854.248291015625,1.0,17.0,0.368640273809433,0.0,17.0,1086.45166015625,31.0,0.0,1051.31408691406,68.1999969482422,0.0,453.402862548828,920.039855957031,0.0,0.0,0.0,0.0,0.459387540817261,21.7128982543945,0.0833333358168602,16.0170001983643,-0.305740475654602,0.128591746091843,2.0,0.117851130664349,-0.0389895476400852,177.419052124023,-0.0879008546471596,655.98388671875,11.9989995956421,0.472849994897842,36.8207511901855,1.0,0.185123160481453,1.4470876455307,2.5858,0.0,0.25,0.977846026420593,0.0,0.0,4.0,340.323303222656,0.800000011920929,0.0,0.0,9.91417217254639,443.629516601562,0.0990102663636208,0.0,34.1031036376953,15.2447652816772,5.08764410018921,0.0,0.0,0.560572743415833,3.58656692504883,0.0,1.0,0.0,162.904251098633,0.598572313785553,1.79579615592957,0.0,-212.354354858398,0.482899814844131,0.641880691051483,1.07923436164856,-21.575984954834,0.688663840293884,0.678481698036194,0.304850846529007,17.0,2.52506470680237,0.0,0.0,0.15500682592392,0.0,81.9779052734375,68.2,0.367573499679565,0.281941384077072,17.0,-106.86255645752,0.627718448638916,0.0,1.69500005245209,3.0,0.900989711284637,5.08746290206909,-10.857629776001,6.0,0.0,0.0,234.0,0.0277777779847383,0.0226804614067078,0.0,-0.340137511491776,8.0,0.0,61.788,78.0,0.0,0.0,12.8364992141724,0.0,6.0,8.04091262817383
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.76776695251465,1.0,1.64501309394836,3.14097738265991,1.25,0.0,0.883883476257324,0.0,6.21948623657227,5.96626329421997,0.0,0.0,18.8031997680664,6.52058362960815,1.20856308937073,0.0,64.0429983139038,0.0,0.0,0.0,2.0,5.1578631401062,0.0,0.0,0.249850869178772,0.0,28.1086387634277,-0.105158373713493,4.24264049530029,0.0,0.0,0.0,-0.0440099202096462,0.0,0.0,0.0,0.0,0.838823616504669,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.363595217466354,0.0,0.0,0.0,0.0,0.0,101.01000213623,0.750149130821228,3.0,0.0,0.315726190805435,5.0,0.0,-0.483700007200241,0.0,0.0402603559195995,0.0,0.0,0.0,0.0,57.0938949584961,1.0,1.78999996185303,15.0,24.0299396514893,0.091500535607338,1.0,3.06421804428101,0.0,0.0,0.0,3.20000004768372,23.5781898498535,0.0,1.44000005722046,0.0,0.639999985694885,0.343233495950699,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.80822324752808,1.0,0.0,5.77446889877319,20.0,3.2,5.66418409347534,1.44,1.0,5.66418409347534,0.0,0.64,0.0,0.0,0.0,0.0,156.441818237305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,156.167953491211,0.0,5.0,0.384772956371307,0.0,5.0,155.737380981445,11.0,0.0,0.0,13.1400003433228,0.0,247.771881103516,0.0,0.0,0.0,0.176776692271233,0.0,0.147537589073181,8.47524166107178,0.0,15.9974174499512,-0.0772636160254478,0.0034948168322444,0.0,0.0,0.0,138.022537231445,0.0,116.11385345459,11.9969358444214,0.738163769245148,23.2485275268555,0.0,0.142794892191887,1.68989098072052,1.2796,0.0,0.0,0.0,0.0,0.0,0.0,206.951538085938,0.0,0.0,0.0,2.97716236114502,87.1027069091797,0.101887002587318,1.0,11.8427581787109,11.107048034668,1.76595902442932,0.0,0.0,0.0,1.03125095367432,0.0,0.0,0.0,68.9289855957031,0.0,0.594819009304047,0.0,-29.0111484527588,0.58813202381134,0.0,0.340206921100616,-12.1414794921875,0.0,0.233965694904327,0.0,5.0,0.0,0.0,0.0,0.0,0.0,19.0161647796631,13.14,0.0796170309185982,0.210752800107002,5.0,-8.00361061096191,0.287401109933853,0.0,0.757000029087067,0.0,0.898113012313843,3.32192802429199,-3.34959769248962,0.0,0.0680413842201233,0.0,20.0,0.0,0.0,2.0,-0.376168370246887,1.0,0.0,18.708,20.0,0.0,0.0,3.5355339050293,0.0,0.0,2.5
-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%29,8.4211950302124,2.0,7.39539337158203,11.8418626785278,7.42805814743042,0.0,6.33482837677002,0.0,0.21414640545845,10.3457908630371,0.0,5.03627824783325,66.0325012207031,68.6225967407227,3.67109107971191,0.0,250.144993782043,3.9440438747406,6.0,2.76206827163696,8.0,4.42032718658447,0.0,0.0,0.398821204900742,0.631383061408997,186.127517700195,-0.772634506225586,2.85294985771179,0.0,1.0,0.0,-0.0967830196022987,13.104603767395,0.0952380952380952,0.0,0.134253546595573,0.180604815483093,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.425399035215378,0.0,0.0,0.0,0.0,0.0,747.059997558594,0.601178824901581,12.0,1.0,1.16466093063354,11.0,0.0,-2.56809997558594,0.0,0.0433796234428883,0.0,1.0,0.0,0.0,161.031707763672,2.0,2.23000001907349,629.0,311.966003417969,0.0654777064919472,2.0,11.6196622848511,33.0,2.0,0.0,13.9591836929321,0.88831490278244,0.0,5.41311120986938,2.0,2.38016533851624,0.840733528137207,1.43403172492981,0.0,0.5,0.0,0.5,4.0,0.500147879123688,2.0,35.7298698425293,6.0,0.0,23.2323341369629,104.0,13.9591836734694,23.8232002258301,5.41311134235172,3.0,35.8704147338867,0.0,2.3801652892562,0.0,3.77826809883118,1.0,37.649845123291,1178.34790039062,1.0,1.4938952922821,0.0,6.12174844741821,36.2536315917969,6.0,0.0,1.56385934352875,8.81991004943848,0.0,1431.09228515625,0.0,21.0,0.310009598731995,0.0,19.0,2114.08203125,31.0,0.0,2173.54614257812,76.0699996948242,0.0,331.424346923828,1778.82543945312,0.0,0.0,0.117851130664349,0.0,0.780692458152771,20.8464832305908,0.267583131790161,15.9989337921143,-0.361610144376755,0.0200838837772608,4.0,0.465643167495728,-0.372177600860596,104.73055267334,0.454792648553848,1002.65087890625,11.8500003814697,0.518575429916382,72.5414352416992,0.0,0.218384519219398,1.39223337173462,0.113599999999999,0.0,0.94494080543518,0.889682471752167,0.0,0.0,2.0,311.141204833984,1.0,0.0,0.0,10.5109281539917,602.7724609375,0.359630674123764,2.0,35.9915161132812,22.4512042999268,6.40174627304077,0.0,0.0,1.52322900295258,5.02127742767334,0.0,2.0,0.0,206.410659790039,2.21436309814453,3.96054220199585,0.0,-399.87841796875,0.448258966207504,2.82544016838074,2.92418360710144,-50.0902290344238,2.10946846008301,6.59513759613037,1.3489054441452,21.0,8.85754203796387,0.0,0.0,0.784079134464264,0.0,106.828216552734,80.59,0.274925321340561,0.141862466931343,21.0,-206.957824707031,0.775377988815308,0.0,1.74300003051758,2.0,0.640369355678558,5.24792766571045,-25.9242916107178,2.0,0.0294627826660872,1.0,256.0,0.0843168050050735,0.150603219866753,1.0,-0.350033432245255,7.0,0.0,65.022,104.0,0.0,1.0,13.568549156189,1.0,2.0,9.1133918762207
-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%29,6.73697376251221,0.0,10.4635715484619,13.5456790924072,5.2795991897583,0.0,4.08253812789917,0.0,5.15374565124512,9.29199504852295,1.0,3.06923675537109,57.1469993591309,68.2351608276367,2.18709993362427,0.0,202.155996322632,1.78118598461151,6.0,0.973315417766571,10.0,5.40272903442383,0.0,0.0,0.299303561449051,0.36455824971199,60.9665336608887,-0.440818876028061,6.93297576904297,0.0,0.0,0.0,-0.0478627569973469,7.89757919311523,0.117647058823529,1.0,0.0304290316998959,0.212946712970734,6.0,0.0,0.0,0.0,0.0,0.0,3.0,0.345432817935944,0.0,0.0,0.0,0.0,0.0,784.049987792969,0.700696468353271,8.0,0.0,1.03199648857117,12.0,0.0,-0.553399980068207,0.0,0.0566670894622803,0.0,2.0,0.0,0.0,170.939529418945,1.0,2.11999988555908,485.0,251.762359619141,0.0660733282566071,1.0,13.8243103027344,20.0,0.0,0.0,12.4567470550537,3.86342787742615,0.0,6.07438039779663,2.0,3.76923084259033,0.83523541688919,0.89516818523407,0.0,0.0,0.0,0.5,4.0,0.117851130664349,2.0,34.2073287963867,4.0,0.0,17.7999401092529,78.0,12.4567474048443,18.3570995330811,6.07438016528926,5.0,24.3818283081055,3.0,3.76923076923077,0.0,1.79343962669373,0.0,22.7141990661621,899.238098144531,2.0,0.0,0.0,2.44252419471741,16.2432613372803,6.0,1.31037068367004,0.0,2.95225691795349,0.0,1001.50677490234,0.0,17.0,0.161461070179939,0.0,16.0,1271.64916992188,31.0,0.0,1126.97546386719,,0.0,432.953094482422,779.963806152344,0.0,0.0,0.0,0.0,0.208152368664742,17.7181053161621,0.170103460550308,14.0094022750854,-0.0563267841935158,-0.0625165328383446,1.0,0.256364077329636,-0.0144907310605049,198.255828857422,0.0242915917187929,727.452453613281,11.994402885437,0.512589752674103,51.6293411254883,2.0,0.329349189996719,1.41004157066345,2.4918,0.0,0.0,0.0,0.0,0.0,5.0,346.087738037109,1.0,0.0,0.0,8.92744255065918,509.723358154297,0.123434118926525,1.0,34.8618965148926,27.9889888763428,5.30963277816772,0.25,0.0,0.627356469631195,3.80571627616882,1.78549027442932,1.0,1.0,147.831893920898,0.695948123931885,2.52325201034546,0.0,-217.729095458984,0.552019000053406,0.71141517162323,1.60636961460114,-23.6403541564941,1.03550899028778,0.306251555681229,0.420228838920593,17.0,2.18224716186523,0.0,0.0,0.175596728920937,0.0,73.0170745849609,90.38,0.112328507006168,0.127654105424881,17.0,-107.540672302246,0.895008087158203,0.0,1.38499999046326,0.0,0.876565873622894,5.0,-11.6764345169067,2.0,0.0,3.0,261.0,0.0737416818737984,0.0778678804636002,0.0,-0.313738375902176,9.0,0.0,61.6778,78.0,0.0,0.0,11.3804693222046,0.0,2.0,7.75402021408081
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.38962864875793,0.0,2.73532176017761,4.20968723297119,1.64384686946869,0.0,1.12993609905243,0.0,1.42558443546295,8.60701370239258,0.0,0.288675129413605,26.6289005279541,9.47947788238525,1.19793713092804,0.0,96.1140003204346,0.0,0.0,0.0,3.0,6.56010770797729,0.0,0.0,0.332675844430923,0.150000005960464,35.166202545166,-0.214184284210205,1.0,0.0,0.0,0.0,-0.0563504137098789,1.0,0.0,0.0,0.0,0.413182497024536,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.358141154050827,0.0,0.0,0.0,0.0,0.0,114.029998779297,0.667324125766754,3.0,0.0,0.429638475179672,0.0,0.0,0.351799994707108,0.0,0.0448986813426018,0.0,0.0,0.0,0.0,53.5943183898926,0.0,1.46000003814697,26.0,34.505241394043,0.0656647533178329,2.0,3.60591506958008,2.0,0.0,0.0,4.16666650772095,4.94070672988892,0.0,1.63265311717987,0.0,0.979591846466064,0.734724938869476,0.288675129413605,0.0,0.0,0.0,0.333333343267441,3.0,0.0,2.0,4.36400699615479,3.0,0.0,12.847728729248,26.0,4.16666666666667,8.33452606201172,1.63265306122449,2.0,11.9192867279053,2.0,0.979591836734694,0.0,0.40824830532074,0.0,5.33957052230835,306.804779052734,2.0,0.0,0.0,0.433012694120407,0.0,0.0,0.5,0.0,0.0,0.0,315.960357666016,0.0,6.0,0.284566789865494,0.0,6.0,352.726928710938,12.0,0.0,90.0037307739258,63.189998626709,0.0,248.227996826172,0.0,0.0,0.0,0.144337564706802,0.0,0.155081227421761,10.8192415237427,0.144337564706802,31.972677230835,-0.111370421946049,0.0383092723786831,0.0,0.0,-0.00447946460917592,94.837387084961,0.0,182.455642700195,11.9985771179199,0.564611792564392,28.6934070587158,1.0,0.237326338887215,1.33783268928528,-0.3602,0.0,0.0,0.0,0.0,0.0,0.0,189.115798950195,0.5,0.0,0.0,4.20306777954102,121.757049560547,0.124089352786541,1.0,14.3807582855225,12.7240257263184,2.31420826911926,0.0,0.0,0.212132036685944,1.55571103096008,0.0,1.0,1.0,94.2784118652344,0.224999994039536,0.956023514270782,0.0,-60.6985855102539,0.415079712867737,0.0,0.597213566303253,-15.9693803787231,0.150000005960464,0.123763240873814,0.0,6.0,0.0,0.0,1.0,0.0,0.0,26.7179546356201,63.19,0.174878552556038,0.206047922372818,6.0,-17.2016277313232,0.276428073644638,0.0,0.122000001370907,0.0,0.875910639762878,3.58496260643005,-4.52562999725342,0.0,0.0559016987681389,1.0,29.0,0.0750000029802322,0.0,0.0,-0.266930758953094,2.0,0.0,23.9281,26.0,1.0,0.0,4.40577745437622,0.0,0.0,2.8938467502594
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,3.55457329750061,0.0,3.40860462188721,5.71060371398926,2.39565467834473,0.0,1.47517478466034,0.0,1.7730085849762,7.44894599914551,0.0,0.642228543758392,32.0351982116699,18.9118518829346,1.48297929763794,0.0,138.061997413635,0.380039840936661,0.0,0.0,6.0,3.28581094741821,0.0,0.0,0.404397487640381,0.120710678398609,137.664505004883,-0.498868346214294,2.38110160827637,0.0,0.0,0.0,-0.10679454356432,1.04004192352295,0.555555555555556,1.0,0.0158113874495029,0.320731967687607,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.34385734796524,0.0,0.0,0.0,0.0,0.0,234.059997558594,0.595602512359619,6.0,2.0,0.734740614891052,0.0,0.0,-0.402099996805191,0.0,0.0586912669241428,0.0,0.0,0.0,1.0,81.7787094116211,0.0,1.24000000953674,134.0,100.882949829102,0.143420860171318,2.0,8.05855560302734,10.0,1.0,0.0,10.0,10.2119035720825,0.0,5.76000022888184,10.0,4.48000001907349,0.659550905227661,0.5,0.0,0.0,0.0,0.5,6.0,0.16666667163372,3.0,9.06119346618652,6.0,0.0,13.4033708572388,38.0,10.0,11.0761938095093,5.76,4.0,12.8510341644287,3.0,4.48,0.0,1.08925569057465,0.0,12.7403774261475,320.495330810547,3.0,0.0,0.0,1.17258894443512,10.8779554367065,0.0,0.0,0.0,0.735702276229858,0.0,324.013061523438,1.0,9.0,0.259688705205917,0.0,10.0,347.727752685547,19.0,,306.787048339844,96.9800033569336,0.0,232.881271362305,209.1337890625,0.0,0.0,0.0,0.0,0.243824675679207,11.4568634033203,0.0,16.0169315338135,-0.13923205435276,0.0976844355463982,0.0,0.0,-0.111065544188023,70.8502197265625,0.0899481326341629,457.108581542969,11.9989995956421,0.50762403011322,61.320068359375,1.0,0.197667822241783,1.35690820217133,-0.155,0.0,0.57235711812973,0.0,0.0,0.0,0.0,220.697998046875,1.0,2.0,0.0,5.31842279434204,272.255004882812,0.371518224477768,0.0,18.7471370697021,21.7478008270264,2.71224331855774,0.0,0.0,0.203561648726463,1.60555863380432,0.333333343267441,1.0,0.0,149.847778320312,0.164600849151611,0.871079981327057,0.5,-184.853561401367,0.50542676448822,0.0990471839904785,0.405874669551849,-39.572265625,0.170729443430901,0.161684408783913,0.046399001032114,9.0,0.0,0.0,1.0,0.0,0.0,55.5254592895508,96.98,0.233444109559059,0.189187541604042,9.0,-68.4967041015625,0.819019734859467,0.0,-0.5,3.0,0.62848174571991,4.32192802429199,-14.6633358001709,5.0,0.0,3.0,85.0,0.0,0.0,0.0,-0.395696699619293,5.0,,34.5593,38.0,0.0,0.0,7.98312759399414,0.0,5.0,4.71874380111694
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,4.20626735687256,0.0,2.96582365036011,5.37042379379272,2.93247842788696,0.0,1.2142448425293,0.0,0.979177057743073,11.5167560577393,0.0,0.444444447755814,50.2621994018555,17.125997543335,1.73104918003082,0.0,237.319993972778,0.0,0.0,0.0,5.0,7.09878921508789,0.0,0.0,0.819050014019012,0.9095938205719,0.0,-0.486103862524033,0.0,0.0,1.0,0.0,-0.089726023375988,0.0,0.111111111111111,0.0,0.413815498352051,0.212180733680725,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.299443662166595,0.0,0.0,0.0,0.0,0.0,54.0499992370605,0.180950000882149,4.0,0.0,0.107393316924572,0.0,0.0,3.71169996261597,0.0,0.00743237975984812,0.0,0.0,0.0,0.0,23.5455131530762,2.0,1.46000003814697,121.0,13.9741954803467,0.125418603420258,1.0,0.967113494873047,12.0,0.0,0.0,10.0,10.5871543884277,0.0,4.0,10.0,3.11111116409302,0.628272354602814,1.05156683921814,0.0,0.0,0.0,0.400000005960464,0.0,0.496011286973953,0.0,8.29757022857666,0.0,0.0,48.5637664794922,42.0,10.0,18.7586860656738,4.0,0.0,39.1359329223633,0.0,3.11111111111111,0.0,2.42848968505859,0.0,43.0394058227539,802.017272949219,0.0,0.0,0.0,2.26581168174744,35.1359329223633,0.0,0.0,2.14913988113403,2.60712242126465,0.0,843.957580566406,0.0,9.0,0.322330087423325,0.0,10.0,1001.26330566406,13.0,0.0,874.680114746094,0.0,0.0,360.723785400391,520.7177734375,0.0,5.0,0.0,0.0,0.148995578289032,5.37962102890015,0.0,34.9729766845703,-0.0612578578293324,-6.364424189087e-05,0.0,0.0,0.000172497937455773,-230.177856445312,-0.0604181848466396,214.08854675293,11.9985771179199,0.436246246099472,35.0473480224609,0.0,0.164188489317894,1.1461991071701,4.581,5.0,0.0,0.0,0.0,0.0,0.0,65.2729721069336,0.666666686534882,0.0,0.0,8.66946697235107,38.7393226623535,0.0,0.0,21.7003784179688,2.68103623390198,4.08473348617554,0.0,0.0,2.02906656265259,3.73655438423157,0.0,4.0,0.0,295.450805664062,1.75142049789429,2.38946056365967,0.0,-175.349227905273,0.410509198904037,2.07920145988464,0.888375282287598,-32.3663101196289,0.321428567171097,13.7767171859741,0.0,9.0,3.96540641784668,0.0,0.0,0.0,0.0,106.576141357422,0.0,0.212491437792778,0.327744632959366,9.0,-63.2526397705078,0.673551082611084,0.0,4.05600023269653,4.0,1.0,4.32192802429199,-11.6752977371216,1.0,0.0,0.0,70.0,0.0,0.0,0.0,-0.146832764148712,4.0,0.0,48.991,42.0,0.0,1.0,8.309401512146,0.0,1.0,4.46410179138184
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,4.80337953567505,,4.23278999328613,6.52544784545898,3.37654876708984,,2.50549149513245,0.0,1.7691707611084,7.85413932800293,1.0,1.89818668365479,9.67249965667725,16.3185482025146,2.28523468971252,,148.076996803284,0.653482377529144,6.0,0.307529658079147,5.0,3.59796929359436,0.0,0.0,0.527484655380249,0.262592285871506,62.9284400939941,-0.524553298950195,1.65096366405487,0.0,0.0,0.0,-0.0901346057653427,5.85380077362061,0.0909090909090909,,0.0274249538779259,0.360040187835693,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.205705896019936,,,0.0,0.0,,179.050003051758,0.472515344619751,11.0,,0.469889461994171,6.0,,-1.25680005550385,,0.0459671840071678,,0.0,0.0,,52.2257232666016,0.0,1.57000005245209,148.0,51.9354934692383,0.00113750307355076,0.0,5.08061695098877,14.0,,1.0,9.09090900421143,11.9556226730347,0.0,3.59999990463257,2.0,2.21453285217285,0.727836012840271,0.993793487548828,,0.0,0.0,0.400000005960464,4.0,0.232307806611061,0.0,9.72130107879639,2.0,0.0,14.0433835983276,52.0,9.09090909090909,12.7713947296143,3.6,1.0,17.767578125,2.0,2.21453287197232,0.0,1.85140001773834,0.0,17.2107582092285,444.764465332031,1.0,0.0,,2.5294976234436,13.9017562866211,6.0,0.0,0.0,3.35758996009827,0.0,495.660827636719,0.0,11.0,0.350203514099121,0.0,11.0,639.095947265625,17.0,,539.649047851562,80.3899993896484,0.0,269.527648925781,293.870300292969,0.0,,0.0,0.0,0.141830280423164,7.15524196624756,0.0680413842201233,16.0169315338135,0.00111918337643147,-0.0298900306224823,3.0,0.175366476178169,-0.0702929496765137,-18.2748889923096,-0.0121892811730504,330.608551025391,11.9989995956421,0.508009076118469,45.2478675842285,,0.236494228243828,1.26408553123474,1.4058,0.0,0.94494080543518,0.0,0.0,,3.0,157.090591430664,0.666666686534882,0.0,,5.52032470703125,156.21760559082,0.189283475279808,0.0,19.1667575836182,15.2820692062378,2.83907103538513,0.0,1.0,0.398336470127106,2.00526142120361,0.0,0.0,,175.365478515625,0.402203172445297,1.19616663455963,0.25,-174.39094543457,0.550370633602142,0.395843178033829,0.686696887016296,-29.9657974243164,0.404188603162766,1.57954621315002,0.114351935684681,11.0,1.65096366405487,0.0,0.0,0.0311635658144951,0.0,58.3013229370117,92.07,0.190449684858322,0.219104617834091,11.0,-57.9773292541504,0.00742271682247519,0.0,1.54799997806549,0.0,0.810716509819031,4.45943164825439,-9.96231174468994,1.0,0.0,2.0,89.0,0.0240562614053488,0.0354054644703865,0.0,-0.383152961730957,4.0,,41.3412,52.0,,0.0,8.43072128295898,0.0,1.0,5.10906076431274
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,1.92166829109192,0.0,1.73415458202362,3.20168423652649,1.39384686946869,0.0,0.288675129413605,0.0,9.20286083221436,5.81850385665894,0.0,0.0,21.0093994140625,6.38862371444702,1.28476166725159,0.0,82.0419988632202,0.0,0.0,0.0,4.0,2.87155532836914,0.0,0.0,0.465607315301895,0.100000001490116,79.2821502685547,-0.20069120824337,0.0,0.0,1.0,0.0,-0.0867932438850403,0.0,0.2,0.0,0.0,0.55928498506546,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.214600697159767,0.0,0.0,1.0,0.0,0.0,34.0400009155273,0.534392714500427,5.0,0.0,0.230339854955673,0.0,0.0,0.123400002717972,1.0,0.0355376936495304,0.0,0.0,0.0,1.0,32.5102462768555,0.0,1.24000000953674,31.0,14.0129261016846,0.0570849552750587,0.0,2.16196656227112,4.0,1.0,0.0,6.0,34.7730331420898,0.0,3.20000004768372,6.0,3.0,0.754055917263031,0.288675129413605,0.0,0.0,0.0,0.5,4.0,0.0,0.0,2.77973675727844,4.0,0.0,7.85443305969238,20.0,6.0,6.41200971603394,3.2,2.0,6.24582433700562,0.0,3.0,0.0,0.577350258827209,0.0,5.19035720825195,115.448028564453,0.0,0.5,0.0,0.288675129413605,1.55346596240997,0.0,0.0,0.0,0.0,0.0,106.515022277832,1.0,5.0,0.401276826858521,0.0,6.0,98.634864807129,9.0,0.0,58.087703704834,56.4599990844727,0.0,167.367141723633,9.7847318649292,0.0,0.0,0.0,0.0,0.152077585458755,5.55762100219727,0.0,16.0168151855469,-0.0806895345449448,0.0653918832540512,0.0,0.0,-0.091814711689949,16.9658679962158,0.0310735702514648,106.313507080078,11.9989995956421,0.456830382347107,30.1728382110596,1.0,0.156228676438332,1.03731608390808,0.0806800000000001,0.0,0.0,0.0,0.0,0.0,0.0,131.807586669922,1.0,0.0,0.0,3.24988913536072,56.8131637573242,0.321436762809753,0.0,9.62237930297852,8.76534652709961,1.27700138092041,0.0,0.0,0.085546188056469,0.705256462097168,0.333333343267441,0.0,0.0,114.84171295166,0.0182574186474085,0.267195850610733,0.5,-49.5003471374512,0.365884959697723,0.0,0.0182574186474085,-21.40749168396,0.0,0.015227559953928,0.0,5.0,0.0,0.0,0.0,0.0,0.0,28.3256282806396,56.46,0.231914266943932,0.537925243377686,5.0,-12.2092256546021,0.182768002152443,0.0,-0.479000002145767,0.0,0.678563237190247,3.58496260643005,-5.28014278411865,1.0,0.0,0.0,29.0,0.0,0.0,0.0,-0.269834727048874,3.0,0.0,19.171,20.0,0.0,0.0,4.99156379699707,0.0,1.0,2.80806040763855
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,2.62954902648926,0.0,3.00137639045715,5.65679979324341,1.78202176094055,0.0,0.471404522657394,0.0,0.270948469638824,9.4222526550293,0.0,0.0,34.2011985778809,20.1629791259766,1.68731844425201,0.0,108.125,0.0,0.0,0.0,4.0,5.53799533843994,0.0,0.0,0.245263978838921,0.357770889997482,17.6125545501709,-0.160828426480293,0.0,0.0,3.0,0.0,-0.0314235053956509,0.0,0.166666666666667,0.0,0.134164080023766,0.412310391664505,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.491940587759018,0.0,0.0,0.0,0.0,0.0,214.029998779297,0.754736006259918,3.0,0.0,0.494907587766647,0.0,0.0,0.523400008678436,0.0,0.0374060869216919,0.0,0.0,0.0,1.0,77.8506546020508,0.0,1.57000005245209,46.0,51.0494766235352,0.171140030026436,0.0,3.85841941833496,6.0,0.0,0.0,7.0,7.04325532913208,0.0,3.06122446060181,7.0,2.66666674613953,0.730008721351624,0.569035589694977,0.0,0.0,0.0,0.5,3.0,0.235702261328697,0.0,9.60342693328857,3.0,0.0,13.847728729248,26.0,7.0,8.50071144104004,3.06122448979592,2.0,11.5869159698486,1.0,2.66666666666667,0.94494080543518,1.27614235877991,0.0,11.5079116821289,367.093475341797,1.0,0.0,0.0,0.70710676908493,2.0,0.0,0.0,1.5,0.235702261328697,0.0,355.403137207031,0.5,6.0,0.298281461000443,0.0,7.0,376.565032958984,17.0,0.0,262.535614013672,54.4000015258789,0.0,303.556427001953,67.3225250244141,0.0,0.0,0.0,0.0,0.18100044131279,16.5120697021484,0.0,31.9720706939697,-0.158222705125809,0.127835690975189,0.0,0.0,-0.0897039845585823,163.626617431641,0.0295907892286777,210.602066040039,11.9936571121216,0.323904633522034,22.1059303283691,1.0,0.147933885455132,1.34030592441559,0.4636,0.0,0.0,0.0,0.0,0.0,0.0,242.397796630859,1.0,0.0,0.0,5.73606777191162,158.948959350586,0.0548388995230198,0.0,18.8079299926758,12.0136737823486,2.45967483520508,0.0,0.0,0.802492260932922,1.81803393363953,0.0,1.0,0.0,78.7711791992188,0.368328154087067,1.20000004768372,0.0,-51.6530990600586,0.524460732936859,0.134164080023766,0.200000002980232,-10.0922555923462,0.0,0.273947566747665,0.0,6.0,0.0,0.0,1.0,0.0,0.0,25.2988605499268,54.4,0.134554773569107,0.20513291656971,6.0,-16.5893726348877,0.96810495853424,0.0,1.06099998950958,0.0,0.94516110420227,3.80735492706299,-3.24131941795349,1.0,0.0,0.0,36.0,0.0,0.0,0.0,-0.301294386386871,3.0,0.0,36.032,26.0,1.0,0.0,5.86180734634399,0.0,1.0,3.18073916435242
-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%29,9.41941261291504,0.0,11.7416458129883,17.2658462524414,7.83605909347534,0.0,6.46786022186279,0.0,4.1382155418396,11.7665500640869,0.0,5.29105520248413,37.657600402832,125.678115844727,4.81425666809082,0.0,304.245995521545,3.94917178153992,6.0,2.80592155456543,11.0,4.09755420684814,0.0,0.0,0.421275943517685,0.671913862228394,86.4583282470703,-0.743719160556793,7.03273344039917,0.0,0.0,0.0,-0.0565676726400852,13.9972095489502,0.166666666666667,0.0,0.114354111254215,0.223086312413216,7.0,0.0,0.0,0.0,0.0,0.0,1.0,0.329165697097778,0.0,0.0,0.0,0.0,0.0,1059.07995605469,0.578724026679993,10.0,1.0,1.02167749404907,16.0,1.0,-0.882099986076355,0.0,0.0457421690225601,0.0,1.0,0.0,0.0,269.213653564453,2.0,2.11999988555908,1059.0,475.268920898438,0.041118398308754,3.0,21.278564453125,33.0,2.0,0.0,16.84375,7.82719802856445,0.0,7.71349859237671,4.0,3.92561984062195,0.772310554981232,1.30274939537048,0.0,0.0,0.0,0.454545468091965,5.0,0.386082768440247,3.0,68.2810592651367,4.0,0.0,31.89111328125,114.0,16.84375,29.9418907165527,7.71349862258953,4.0,43.9430236816406,2.0,3.92561983471074,0.0,3.23417472839355,0.0,45.7177848815918,1619.43774414062,2.0,0.0,0.0,4.8136682510376,38.3542404174805,6.0,1.19055080413818,0.0,6.75077867507935,0.0,1928.32922363281,0.536342144012451,24.0,0.27883118391037,0.0,22.0,2709.48608398438,37.0,0.0,2625.38354492188,130.710006713867,0.0,595.586303710938,2369.89916992188,0.0,0.0,0.117851130664349,0.0,0.36421200633049,22.574104309082,0.274971663951874,31.9720726013184,-0.177051872014999,-0.0160994585603476,2.0,0.528555750846863,0.042565830051899,107.38663482666,-0.0482301823794842,1204.07934570312,11.9989995956421,0.388516068458557,69.7798767089844,1.0,0.260037809610367,1.1896915435791,2.6158,0.0,0.481411129236221,0.0,0.0,0.0,4.0,394.715637207031,0.833333313465118,1.0,0.0,12.338547706604,696.829650878906,0.126763448119164,2.0,44.3478965759277,31.1982002258301,7.52362155914307,0.0,1.0,1.47375512123108,5.74812269210815,0.0,3.0,2.0,287.328979492188,1.90825271606445,4.31183767318726,0.0,-507.249633789062,0.472009807825089,2.14883351325989,3.07579255104065,-38.5816764831543,2.05729293823242,0.778100430965424,1.29907333850861,24.0,6.07259321212769,0.0,0.0,0.790381729602814,0.0,195.97119140625,135.33,0.209645688533783,0.118845582008362,24.0,-345.966888427734,0.709943950176239,0.0,2.60400009155273,2.0,0.873236536979675,5.45943164825439,-26.3144245147705,4.0,0.102062076330185,3.0,397.0,0.150389090180397,0.188246607780457,1.0,-0.393901258707047,10.0,0.0,85.7445,114.0,0.0,1.0,15.5267333984375,0.0,4.0,10.6858720779419
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,6.1819806098938,3.0,12.4789047241211,18.0259857177734,4.15165042877197,0.0,2.78033018112183,0.0,0.725660681724548,6.56926965713501,0.0,1.81066012382507,60.3110008239746,159.750396728516,4.29457139968872,0.0,239.10199546814,1.46783006191254,0.0,0.640165030956268,10.0,3.51460242271423,1.0,0.0,0.171840131282806,0.182665541768074,60.3498954772949,-0.26052314043045,8.99300861358643,0.0186432246118784,3.0,0.0,-0.0282538272440434,0.0,0.75,0.0,0.0,0.186916083097458,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.396139442920685,0.0,0.0,0.0,0.0,0.0,1577.05004882812,0.828159868717194,5.0,0.0,1.25555551052094,0.0,0.0,-1.63800001144409,0.0,0.0273438170552254,0.0,0.0,0.0,0.0,295.313201904297,0.0,2.23000001907349,616.0,447.718048095703,0.0694835484027863,6.0,9.75052165985107,18.0,1.0,0.0,17.0,0.888967394828796,0.0,11.1111106872559,17.0,9.67901229858398,0.819379687309265,0.926776707172394,0.0,1.5,0.176776692271233,0.5,4.0,0.0,9.0,74.6004867553711,4.0,0.0,25.7482891082764,68.0,17.0,26.7372817993164,11.1111111111111,4.0,28.3796081542969,0.0,9.679012345679,0.300000011920929,1.43566012382507,0.0,26.721622467041,580.131408691406,0.0,5.55088710784912,0.0,2.03033018112183,26.721622467041,0.0,0.0,0.0,1.88832521438599,0.0,571.311096191406,0.0,16.0,0.238243371248245,0.0,17.0,599.830810546875,44.0,0.0,601.969177246094,54.5699996948242,0.0,536.801330566406,609.612976074219,0.0,0.0,0.0,0.0,0.550389409065247,43.7025871276855,0.0,30.973762512207,-0.579319775104523,0.583196222782135,0.0,0.0,-0.310027956962585,391.922149658203,-0.000262431451119483,905.328247070312,11.8900003433228,0.479999959468842,33.2002029418945,0.0,0.269204825162888,1.39550340175629,4.5446,0.0,0.0,1.5,6.0,1.0,0.0,494.536712646484,1.0,0.0,0.0,11.6681098937988,749.756530761719,0.101062998175621,0.0,45.9614105224609,16.3283958435059,7.08333921432495,0.0,0.0,0.290619105100632,4.42542695999146,0.0,0.0,0.0,102.614547729492,0.3820461332798,2.61653876304626,0.0,-155.571716308594,0.519364058971405,0.367020457983017,1.3947879076004,-16.8718090057373,0.883842825889587,2.68304395675659,0.607617795467377,16.0,0.0,0.0,0.0,0.286433756351471,0.0,61.2764015197754,54.57,0.453915268182755,0.299379050731659,16.0,-92.8998413085938,1.25250947475433,0.0,3.35999989509583,4.0,0.898936986923218,5.08746290206909,-10.0750217437744,12.0,0.0,0.0,236.0,0.0,0.0,0.0,-0.284379482269287,9.0,0.0,70.1865,68.0,0.0,0.0,12.9852809906006,0.0,12.0,8.18198013305664
-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%2C1H3,9.14306259155273,0.0,10.4193992614746,15.5940523147583,8.00900554656982,0.0,6.25913381576538,0.0,2.57705068588257,10.3489246368408,0.0,5.05553340911865,98.3712005615234,139.636840820312,3.33117151260376,0.0,274.217993736267,3.29430818557739,16.0,2.38086462020874,13.0,3.3787534236908,0.0,0.0,0.346482217311859,0.490812480449677,26.5955448150635,-0.381770074367523,17.3592090606689,0.0,1.0,0.0,-0.0328445546329021,19.2660350799561,0.166666666666667,0.0,0.0760234966874123,0.231967225670815,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.293255865573883,0.0,1.0,0.0,2.0,0.0,1059.0400390625,0.653517782688141,21.0,0.0,0.720076024532318,17.0,0.0,1.40890002250671,0.0,0.0370770245790482,0.0,0.0,0.0,1.0,230.415115356445,1.0,3.0,1191.0,253.881988525391,0.11821698397398,0.0,13.0724925994873,33.0,1.0,0.0,16.84375,6.16929483413696,0.0,8.203125,4.0,4.30839014053345,0.784782648086548,1.07590913772583,0.0,0.0,0.0,0.461538463830948,4.0,0.253933906555176,0.0,60.057731628418,4.0,0.0,23.8544330596924,112.0,16.84375,25.5781955718994,8.203125,2.0,33.7167625427246,0.0,4.30839002267574,0.0,2.90295052528381,0.0,34.8274803161621,1429.38427734375,0.0,1.79623365402222,0.0,4.27843523025513,27.4951095581055,17.0,0.090909093618393,0.846259415149689,5.36507081985474,0.0,1648.47119140625,0.63245552778244,24.0,0.213618069887161,0.0,22.0,2209.90161132812,37.0,0.0,2178.0126953125,45.560001373291,0.0,567.186096191406,1672.56787109375,0.0,0.0,0.0,0.0,0.128704473376274,19.3361053466797,0.234708055853844,15.9949207305908,-0.0674428567290306,0.0217650923877954,3.0,0.358413755893707,-0.0160179641097784,182.312088012695,-0.00240870774723589,654.255981445312,11.8500003814697,0.523441851139069,41.5181503295898,1.0,0.251123696565628,1.39150428771973,4.5228,0.0,0.0,0.0,0.0,0.0,10.0,388.046875,0.857142865657806,0.0,0.0,12.1780920028687,427.567932128906,0.0447901077568531,1.0,45.7838935852051,22.0156555175781,6.96660995483398,0.0,0.0,1.04592084884644,4.94745016098022,0.0,0.0,0.0,205.734771728516,1.24157202243805,3.52734279632568,0.0,-226.688064575195,0.57480651140213,1.27607667446136,2.29762434959412,-19.5024929046631,1.53420889377594,1.98499917984009,0.822062134742737,24.0,3.10267162322998,0.0,0.0,0.47557857632637,0.0,122.16153717041,45.56,0.103269316256046,0.0757920667529106,24.0,-134.603210449219,1.84348177909851,0.0,1.53699994087219,2.0,0.955209910869598,5.45943164825439,-11.5802230834961,4.0,0.0,0.0,483.0,0.0741894543170929,0.0870464593172073,2.0,-0.255679309368134,12.0,0.0,91.311,112.0,0.0,3.0,15.3635969161987,0.0,4.0,10.7751884460449
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,2.91421365737915,0.0,1.37037336826324,2.53357601165771,1.06066012382507,0.0,0.0,0.0,8.5818042755127,5.69951009750366,0.0,0.0,16.7623996734619,4.90756988525391,0.677568972110748,0.0,116.468996047974,0.0,0.0,0.0,3.0,2.96624994277954,0.0,1.0,0.755094170570374,0.178520336747169,14.1204442977905,-0.506481826305389,0.0,0.0190900880843401,0.0,0.0,-0.126185551285744,0.0,0.2,0.0,0.0,0.251916706562042,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.484046071767807,0.0,0.0,0.0,0.0,0.0,19.0400009155273,0.244905844330788,0.0,0.0,0.164271369576454,0.0,0.0,1.85399997234344,0.0,0.0340960621833801,0.0,0.0,0.0,0.0,16.6054553985596,0.0,1.24000000953674,28.0,11.1381616592407,0.191679120063782,2.0,2.31182980537415,3.0,0.0,0.0,6.0,9.45683860778809,0.0,1.63265311717987,6.0,5.33333349227905,0.611274480819702,1.56066012382507,0.0,0.0,0.353553384542465,0.333333343267441,0.0,0.0,1.0,1.92307209968567,0.0,0.0,18.2188854217529,24.0,6.0,8.69709300994873,1.63265306122449,0.0,15.2032251358032,0.0,5.33333333333333,0.0,1.06066012382507,0.0,14.0070428848267,100.388793945312,0.0,0.0,3.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,92.6189575195312,0.0,5.0,0.267435818910599,0.0,6.0,97.860595703125,8.0,0.0,40.4851608276367,0.0,0.0,246.270462036133,0.0,0.0,1.0,0.0,0.0,0.338495314121246,6.21541404724121,0.0,34.9693794250488,-0.147717878222466,-0.0974597111344337,0.0,0.0,0.0759299248456955,-132.848403930664,0.0,174.658020019531,11.998706817627,0.625205934047699,41.7358741760254,0.0,0.155663788318634,1.91243851184845,1.7875,4.0,0.0,0.0,0.0,0.0,0.0,63.7712554931641,0.5,0.0,0.0,3.47489356994629,42.774772644043,0.0542278699576855,0.0,8.70458602905273,8.87830543518066,1.72228384017944,0.0,0.0,0.171810805797577,1.01606941223145,0.0,0.0,0.0,196.619659423828,0.0216461252421141,0.454568654298782,0.0,-131.883255004883,0.803186535835266,0.0,0.0,-32.8575706481934,0.0,3.43731594085693,0.0,5.0,0.0,0.0,0.0,0.0,0.0,51.1979713439941,0.0,0.407668083906174,0.607757329940796,5.0,-34.3412017822266,0.485633611679077,0.0,2.40000009536743,2.0,0.945772111415863,3.58496260643005,-8.55581188201904,1.0,0.0,0.0,24.0,0.0,0.0,0.0,-0.199106886982918,2.0,0.0,16.775,24.0,0.0,0.0,5.207106590271,0.0,1.0,2.56066012382507
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,3.6421070098877,,3.35600113868713,5.26889085769653,2.59263896942139,,1.80083346366882,0.0,1.67778337001801,7.38454151153564,,1.25044357776642,2.88579988479614,11.6885690689087,1.91288709640503,,118.070997238159,0.451184451580048,6.0,0.235702261328697,5.0,3.49059367179871,0.0,0.0,0.507367610931396,0.111803397536278,0.0,-0.25244665145874,6.08364343643188,0.0,0.0,0.0,-0.0472781807184219,3.04182171821594,0.111111111111111,,0.0124225998297334,0.254671931266785,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.170015797019005,,,0.0,0.0,,124.029998779297,0.492632389068604,9.0,,0.245114952325821,6.0,,-0.0465999990701675,,0.0316893942654133,,0.0,0.0,,53.8672637939453,0.0,1.78999996185303,88.0,26.802282333374,4.43695398644195e-07,0.0,3.46510076522827,9.0,,0.0,7.11111116409302,11.4956359863281,0.0,3.23966932296753,3.0,2.0,0.563629269599915,0.5,,0.0,0.0,0.400000005960464,2.0,0.16666667163372,0.0,6.41966390609741,0.0,0.0,10.9089260101318,40.0,7.11111111111111,10.2731170654297,3.2396694214876,0.0,12.7710237503052,0.0,2.0,0.0,1.04044008255005,0.0,10.660737991333,326.585784912109,0.0,0.0,,1.05473780632019,6.49455308914185,6.0,0.0,0.0,1.04044008255005,0.0,350.343994140625,0.0,9.0,0.3630530834198,0.0,9.0,409.316162109375,14.0,,301.99365234375,34.1399993896484,0.0,330.674713134766,126.101943969727,0.0,,0.0,0.0,0.0571355521678925,6.72203493118286,0.102062076330185,15.9959182739258,0.000768145197071135,-0.0163359250873327,1.0,0.0589255653321743,-0.0120759401470423,-4.87256908416748,-0.000895114382728934,164.531036376953,11.8500003814697,0.520140469074249,26.1125793457031,,0.227709844708443,1.20382821559906,2.118,0.0,0.5,0.0,0.0,,5.0,162.901062011719,0.666666686534882,0.0,,4.65046167373657,81.0533142089844,0.0,0.0,16.5979652404785,10.4788808822632,2.49943876266479,0.0,1.0,0.189957499504089,1.59265899658203,0.0,0.0,,167.773635864258,0.16965363919735,0.967012107372284,0.0,-83.4777221679688,0.513671875,0.12663833796978,0.549710214138031,-15.6336994171143,0.312413334846497,0.00217155995778739,0.0692608058452606,9.0,0.0,0.0,0.0,0.0234242789447308,0.0,55.4785003662109,45.82,0.248806267976761,0.254047274589539,9.0,-27.6039714813232,2.33778246183647e-06,0.0,2.89400005340576,0.0,1.0,4.16992521286011,-5.16966867446899,1.0,0.0,0.0,69.0,0.0320750139653683,0.0143443830311298,0.0,-0.132697328925133,4.0,,35.264,40.0,,0.0,6.69023466110229,0.0,1.0,4.30453062057495
-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%2C1-3H3,7.75414896011353,0.0,10.0891437530518,13.2960958480835,4.36939191818237,0.0,3.37021446228027,0.0,2.90215682983398,9.26560688018799,0.0,2.63435459136963,66.4218978881836,72.7035369873047,1.96628379821777,0.0,206.135994911194,1.40165019035339,6.0,0.699635088443756,8.0,5.00037097930908,0.0,1.0,0.323592185974121,1.58658337593079,172.896591186523,-0.525919020175934,2.24957680702209,0.25,3.0,0.0,-0.0809330269694328,8.81719398498535,0.25,0.0,0.0304290316998959,0.237814456224442,5.0,0.0,0.924789667129517,0.0,0.0,0.0,1.0,0.376110851764679,0.0,0.0,0.0,0.0,0.0,985.039978027344,0.676407814025879,8.0,3.0,1.09933364391327,6.0,0.0,0.195700004696846,0.0,0.0480744801461697,0.0,1.0,0.0,0.0,184.355361938477,0.0,2.33999991416931,468.0,299.624053955078,0.0933107510209084,4.0,13.102728843689,19.0,0.0,2.0,14.0625,5.70937395095825,0.0,5.55765581130981,8.0,5.26446294784546,0.804325938224792,2.54037928581238,0.0,0.0,0.353553384542465,0.5,3.0,0.117851130664349,1.0,34.7949104309082,3.0,0.0,18.6833953857422,78.0,14.0625,17.3286457061768,5.55765595463138,2.0,25.6572933197021,4.0,5.26446280991736,1.5,2.393634557724,0.0,21.7122039794922,876.05859375,3.0,2.21336388587952,0.0,3.18009090423584,20.4314842224121,6.0,0.0,2.14474034309387,4.27657032012939,0.0,968.876831054688,0.0,16.0,0.147884294390678,3.0,16.0,1268.1484375,35.0,0.0,1073.10681152344,72.7200012207031,0.0,349.167205810547,902.403442382812,0.0,0.0,0.0,0.0,0.264421671628952,21.4309329986572,0.0680413842201233,15.9969253540039,-0.0804924666881561,-0.0697846859693527,3.0,0.175366476178169,0.0604919455945492,184.192276000977,-0.0736322179436684,848.485595703125,11.8500003814697,0.451438993215561,67.3501510620117,0.0,0.319103717803955,1.41374778747559,0.4931,0.0,0.646330416202545,0.0,0.0,0.0,3.0,353.128051757812,1.0,1.0,0.0,9.8581485748291,573.922302246094,0.331179052591324,0.0,37.2950668334961,25.0979461669922,5.23794031143188,0.0,0.0,1.03775370121002,4.92944240570068,0.0,0.0,1.0,168.935760498047,1.07863473892212,2.13538026809692,0.0,-274.563293457031,0.586197972297668,1.0631959438324,1.3311356306076,-42.2522048950195,0.871973037719727,0.0382984913885593,0.422810584306717,16.0,2.94168281555176,0.0,1.0,0.192486673593521,0.877382695674896,88.1952514648438,77.3,0.182741731405258,0.134002491831779,16.0,-143.339553833008,1.24066865444183,0.0,0.814999997615814,3.0,0.668820977210999,5.0,-22.0583457946777,4.0,0.0,4.0,204.0,0.0240562614053488,0.0354054644703865,0.0,-0.38661715388298,7.0,0.0,63.4108,78.0,0.0,1.0,12.3449354171753,1.0,4.0,7.27667570114136
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,3.92232084274292,0.0,3.23164653778076,4.95182323455811,2.67818427085876,0.0,1.85662066936493,0.0,9.26084804534912,9.24563121795654,0.0,1.12507581710815,27.300199508667,13.5712985992432,0.988610029220581,1.0,142.118999481201,0.464615613222122,0.0,0.0,5.0,3.90688014030457,0.0,0.0,0.560464203357697,0.419733047485352,47.1827964782715,-0.48833766579628,0.0,0.0,0.0,0.0,-0.084869883954525,1.41421353816986,0.111111111111111,1.0,0.0372678004205227,0.324997246265411,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.382735520601273,0.0,0.0,0.0,0.0,0.0,124.059997558594,0.439535826444626,3.0,0.0,0.38297164440155,5.0,1.0,0.174500003457069,0.0,0.0496439747512341,0.0,1.0,0.0,0.0,46.8486022949219,0.0,1.12999999523163,87.0,40.8196258544922,0.147736847400665,2.0,5.29137945175171,8.0,2.0,0.0,7.11111116409302,11.8979454040527,0.0,2.72222232818604,2.0,1.70414197444916,0.784060537815094,0.788675129413605,0.0,0.0,0.0,0.400000005960464,3.0,0.16666667163372,1.0,6.2822380065918,2.0,0.0,17.7566547393799,42.0,7.11111111111111,14.1112432479858,2.72222222222222,2.0,22.1411895751953,2.0,1.70414201183432,0.0,1.38960480690002,0.0,14.6355266571045,458.732238769531,2.0,0.0,0.0,1.48102939128876,7.13110399246216,0.0,0.0,0.0,1.5398815870285,0.0,511.059204101562,0.333333343267441,9.0,0.199645653367043,0.0,9.0,636.030700683594,14.0,0.0,331.779632568359,,0.0,279.293151855469,165.736129760742,0.0,0.0,0.117851130664349,0.0,0.191486939787865,9.66203498840332,0.185892507433891,31.9720706939697,-0.0655553415417671,0.017064917832613,0.0,0.20412415266037,-0.0702171847224236,-39.4801979064941,-0.0103435898199677,284.461517333984,11.9989995956421,0.514292776584625,43.9155387878418,0.0,0.239463120698929,1.33825933933258,0.9871,0.0,0.5,0.0,0.0,0.0,0.0,143.49787902832,0.666666686534882,0.0,0.0,5.27291202545166,125.031028747559,0.144521504640579,1.0,16.4179649353027,16.2075634002686,3.20462822914124,0.0,1.0,0.685956180095673,2.7559826374054,0.5,1.0,1.0,182.978073120117,0.674776256084442,1.91718125343323,0.25,-159.43049621582,0.441231101751328,0.380187124013901,1.20842349529266,-27.7079753875732,0.425992429256439,0.0304502490907907,0.109920993447304,9.0,0.5,0.0,0.0,0.0,0.0,59.7379379272461,113.7,0.179632470011711,0.216791942715645,9.0,-52.050220489502,0.731566786766052,0.0,0.790000021457672,0.0,0.855478525161743,4.16992521286011,-9.04598712921143,1.0,0.125,2.0,68.0,0.118401698768139,0.0735943987965584,0.0,-0.283253163099289,4.0,0.0,33.3464,42.0,0.0,0.0,6.85337114334106,0.0,1.0,4.19837713241577
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,2.91228413581848,1.0,2.17397618293762,4.42194557189941,2.30209517478943,0.0,1.59538793563843,0.0,0.227781593799591,6.86900854110718,0.0,1.10517168045044,29.125,12.0986175537109,1.74400961399078,0.0,108.055997848511,0.348461717367172,0.0,0.144337564706802,5.0,3.16474747657776,0.0,0.0,0.210032537579536,0.100000001490116,22.6691761016846,-0.139937505125999,3.30192732810974,0.0,0.0,0.0,-0.0441930256783962,0.0,0.125,0.0,0.0,0.5671706199646,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.320784240961075,0.0,0.0,0.0,0.0,0.0,200.039993286133,0.789967477321625,3.0,0.0,0.526328325271606,0.0,0.0,-0.221499994397163,0.0,0.038354866206646,0.0,0.0,0.0,1.0,88.8127975463867,0.0,1.46000003814697,64.0,59.1729354858398,0.113967850804329,4.0,4.31207990646362,7.0,1.0,0.0,6.125,12.8572902679443,0.0,3.11111116409302,2.0,1.79999995231628,0.622421741485596,0.20412415266037,0.0,0.0,0.0,0.400000005960464,4.0,0.0,4.0,5.76594209671021,4.0,0.0,10.2689142227173,34.0,6.125,9.91000843048096,3.11111111111111,2.0,10.8823909759521,0.0,1.8,0.0,0.492799282073975,0.0,8.55002021789551,262.876770019531,0.0,0.0,0.0,0.594861328601837,4.21764993667603,0.0,0.0,0.0,0.492799282073975,0.0,277.3349609375,1.0,8.0,0.394398719072342,0.0,8.0,311.561798095703,16.0,,211.328048706055,41.9000015258789,0.0,312.630523681641,63.7756233215332,0.0,0.0,0.0,0.0,0.246514722704887,12.2796564102173,0.102062076330185,15.9959182739258,-0.114698752760887,-0.0674794390797615,0.0,0.0721687823534012,0.0658413767814636,194.452011108398,-0.0525126047432423,223.398742675781,11.8999996185303,0.513618528842926,27.6782836914062,1.0,0.118725076317787,1.28151869773865,-0.0621,0.0,0.0,0.200000002980232,0.0,0.0,0.0,264.875854492188,0.666666686534882,0.0,0.0,4.53935098648071,176.477737426758,0.0676086992025375,1.0,16.1783447265625,12.8603744506836,2.59238004684448,0.0,0.0,0.182246178388596,1.64768517017365,0.0,0.0,0.0,70.4238433837891,0.16547004878521,1.10294711589813,0.0,-46.9210052490234,0.447115927934647,0.105219885706902,0.635363698005676,-14.8179082870483,0.364929646253586,0.0490622483193874,0.0643950551748276,8.0,0.0,0.0,0.0,0.0166666675359011,0.0,23.613094329834,41.9,0.154758095741272,0.092858575284481,8.0,-15.7325992584229,0.503959596157074,0.0,-0.446000009775162,0.0,0.932391285896301,4.0,-4.96844053268433,1.0,0.0,0.0,60.0,0.0456435456871986,0.020412415266037,0.0,-0.377905517816544,4.0,,25.9672,34.0,0.0,0.0,5.81999111175537,0.0,1.0,3.9318516254425
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,3.73552012443542,,4.07899808883667,6.04980611801147,3.21632647514343,,2.68676519393921,0.0,0.986830174922943,8.19418430328369,0.0,1.77903914451599,39.8465003967285,15.7759504318237,1.78467011451721,,112.086997032166,0.93685632944107,6.0,0.560395419597626,4.0,6.25058889389038,0.0,0.0,0.332027405500412,0.160987630486488,23.0109233856201,-0.189252853393555,6.86171770095825,0.0,0.0,0.0,-0.0341106355190277,6.6689920425415,0.0,0.0,0.0240562614053488,0.604933142662048,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.235267356038094,,,0.0,0.0,,252.009994506836,0.66797262430191,7.0,,0.380738794803619,10.0,,0.874100029468536,,0.0371119193732738,,0.0,0.0,,73.6905212402344,0.0,2.23000001907349,79.0,42.0029830932617,0.0307676568627357,1.0,4.09417486190796,9.0,,0.0,5.76000022888184,13.920069694519,0.0,2.31952667236328,0.0,0.996539771556854,0.669159293174744,0.333333343267441,,0.0,0.0,0.25,0.0,0.0833333358168602,2.0,8.37111854553223,1.0,0.0,9.77446937561035,46.0,5.76,10.6641836166382,2.31952662721893,0.0,13.9962759017944,0.0,0.996539792387543,0.0,0.942809045314789,0.0,9.66418361663818,446.05419921875,0.0,0.0,,1.5,4.33209180831909,6.0,0.0,0.0,1.41421353816986,0.0,506.601531982422,0.0,10.0,0.294996231794357,0.0,9.0,660.2373046875,17.0,,429.914581298828,13.1400003433228,0.0,309.133148193359,172.57861328125,0.0,,0.117851130664349,0.0,0.145050957798958,10.6616563796997,0.25,15.9949169158936,-0.0684775412082672,-0.00928083527833223,2.0,0.294627815485001,0.00477154599502683,111.582206726074,0.000461352872662246,189.319351196289,11.8500003814697,0.501390278339386,23.6561489105225,,0.255677074193954,1.33032584190369,2.4328,0.0,0.0,0.0,0.0,,4.0,221.863128662109,0.333333343267441,0.0,,5.13186311721802,126.460136413574,0.0692799463868141,1.0,20.216344833374,12.3265027999878,3.17370295524597,0.0,0.0,0.383061289787292,2.20618438720703,0.0,0.0,0.0,110.28092956543,0.517322719097137,1.6015739440918,0.0,-62.8592109680176,0.593668162822723,0.391456961631775,1.12212014198303,-11.3296451568604,0.609799146652222,0.764050781726837,0.268060028553009,10.0,1.0,0.0,0.0,0.133440062403679,0.0,36.6291580200195,13.14,0.115795120596886,0.138233885169029,10.0,-20.8783130645752,0.186138361692429,0.0,1.067999958992,0.0,0.930720031261444,4.16992521286011,-3.76307439804077,0.0,0.0510310381650925,0.0,70.0,0.0867033451795578,0.0820131227374077,0.0,-0.34482878446579,3.0,,36.214,46.0,,1.0,6.10444784164429,0.0,0.0,4.46632671356201
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,2.85162401199341,0.0,5.28353834152222,7.44112014770508,1.9711971282959,0.0,1.3690824508667,0.0,1.89031219482422,7.52525854110718,0.0,0.696923434734344,35.7020988464355,25.5416965484619,1.39082765579224,0.0,116.078997612,0.144337564706802,0.0,0.0,6.0,3.30513262748718,0.0,0.0,0.199558645486832,0.100000001490116,0.0,-0.100462153553963,2.94168281555176,0.0,2.0,0.0,-0.0230613220483065,0.0,0.625,0.0,0.0,0.32366344332695,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.412345111370087,,0.0,0.0,0.0,0.0,412.029998779297,0.80044138431549,3.0,0.0,0.402959555387497,0.0,0.0,-0.564000010490417,0.0,0.0227888133376837,0.0,0.0,0.0,1.0,112.010429382324,0.0,1.78999996185303,102.0,56.3884811401367,0.103042848408222,4.0,3.18897151947021,8.0,1.0,0.0,9.0,0.228784203529358,0.0,6.125,9.0,4.5,0.784304082393646,0.20412415266037,0.0,0.0,0.0,0.5,3.0,0.0,4.0,12.4660902023315,3.0,0.0,10.4944448471069,32.0,9.0,9.24582481384277,6.125,1.0,9.21820735931396,0.0,4.5,0.16666667163372,0.492799282073975,0.0,9.32892513275146,332.353576660156,0.0,3.18108296394348,0.0,0.679412364959717,7.99655437469482,0.0,0.0,0.0,0.492799282073975,0.0,321.807281494141,1.0,8.0,0.186911046504974,0.0,9.0,320.166931152344,23.0,,283.624114990234,32.6699981689453,0.0,374.079986572266,211.265029907227,0.0,,0.0,0.0,0.058386106044054,16.9228973388672,0.0,16.0168170928955,-0.0322722084820271,0.0289655271917582,0.0,0.0,-0.021219402551651,224.778198242188,-0.00431462144479156,188.31999206543,11.9989995956421,0.307700634002686,17.1516170501709,1.0,0.282534569501877,1.25529515743256,1.7898,0.0,0.0,0.0,2.0,0.0,0.0,299.429077148438,1.0,0.0,0.0,6.13110256195068,150.739105224609,0.0,0.0,22.897102355957,8.5248384475708,3.42924332618713,0.0,0.0,0.182246178388596,2.03531265258789,0.0,0.0,0.0,74.6508941650391,0.249156385660172,1.07891142368317,0.0,-37.5808792114258,0.535249471664429,0.157735019922256,0.709680795669556,-8.6267786026001,0.305256456136703,0.31809601187706,0.111803397536278,8.0,0.0,0.0,0.0,0.0,0.0,27.9254055023193,32.67,0.173729062080383,0.0892886519432068,8.0,-14.0582551956177,0.766754269599915,0.0,1.28699994087219,3.0,1.0,4.16992521286011,-3.22710537910461,5.0,0.0,0.0,70.0,0.0,0.0,0.0,-0.275210827589035,5.0,,37.95,32.0,0.0,0.0,7.11288404464722,0.0,5.0,4.34606504440308
-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%2C1-4H3,8.28534698486328,0.0,14.9622888565063,19.3900165557861,6.33510780334473,0.0,4.65260648727417,0.0,0.774833261966705,9.4468011856079,0.0,3.58629703521729,91.3106002807617,163.7529296875,2.30067539215088,0.0,232.200994491577,2.48700189590454,12.0,1.60180592536926,12.0,5.9936785697937,0.0,0.0,0.294612258672714,0.831987082958221,13.3714036941528,-0.320169031620026,11.8767204284668,0.0,4.0,0.0,-0.0151481674984097,14.3116302490234,0.2,0.0,0.149071201682091,0.258293598890305,10.0,0.0,0.0,0.0,0.0,0.100000001490116,1.0,0.612166464328766,0.0,0.0,0.0,0.0,0.0,1422.02001953125,0.705387711524963,7.0,0.0,0.766578137874603,12.0,0.0,2.41380000114441,0.0,0.0320114493370056,0.0,0.0,0.0,2.0,253.159271240234,0.0,3.10999989509583,816.0,275.1201171875,0.109698332846165,0.0,11.4887104034424,26.0,0.0,0.0,15.3900003433228,1.72687411308289,0.0,7.13580226898193,3.0,4.5,0.671857893466949,1.40824830532074,0.0,0.0,0.0,0.5,2.0,0.333333343267441,1.0,71.1426010131836,2.0,0.0,19.7199764251709,94.0,15.39,20.9971122741699,7.1358024691358,2.0,27.6647415161133,0.0,4.5,0.908560276031494,2.89393281936646,0.0,26.6647415161133,1239.6875,0.0,6.56572437286377,0.0,3.25243210792542,20.3323707580566,12.0,0.0,3.11060929298401,3.60032296180725,0.0,1389.14331054688,0.0,20.0,0.118652567267418,0.0,19.0,1820.95654296875,41.0,0.0,1712.71203613281,6.48000001907349,0.0,585.7060546875,1298.74731445312,0.0,0.0,0.0,0.0,0.166427701711655,28.0105533599854,0.16666667163372,14.0092868804932,-0.112346433103085,0.0193568989634514,4.0,0.214076176285744,0.0122478641569614,246.086318969727,0.00971546303480864,651.045715332031,11.9933195114136,0.463571906089783,28.2522621154785,0.0,0.328736811876297,1.69104146957397,3.4094,0.0,0.0,0.0,0.0,0.0,8.0,422.581878662109,1.0,0.0,0.0,12.2203359603882,459.239654541016,0.0223199930042028,0.0,46.7894477844238,19.1773376464844,6.58590936660767,0.0,0.0,1.37668943405151,5.29852533340454,0.0,0.0,0.0,176.495559692383,1.26497995853424,3.31372451782227,0.0,-191.806045532227,0.615303099155426,1.19495368003845,2.0595850944519,-9.07492542266846,1.34905076026917,5.82643032073975,0.846605122089386,20.0,1.53261888027191,0.0,0.0,0.462066680192947,0.0,105.734504699707,6.48,0.0312850810587406,0.0585708767175674,20.0,-114.906677246094,2.12705254554749,0.0,2.9760000705719,0.0,0.977680027484894,5.24792766571045,-5.43658304214478,4.0,0.0,0.0,364.0,0.0555555559694767,0.0641289129853249,0.0,-0.319627434015274,11.0,0.0,84.344,94.0,0.0,2.0,13.8280630111694,0.0,4.0,9.05855083465576
-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%2C6H2,5.79494333267212,0.0,5.96804571151733,8.72518348693848,4.82470417022705,0.0,4.06289482116699,0.0,1.19965994358063,9.92078113555908,0.0,2.78025531768799,47.7510986328125,37.8171920776367,1.67326772212982,0.0,182.11799621582,1.69196915626526,0.0,0.997730374336243,7.0,3.55583953857422,0.0,0.0,0.344470500946045,0.387012928724289,0.0,-0.282438278198242,7.57547664642334,0.0,0.0,0.0,-0.0438119918107986,6.88320255279541,0.133333333333333,0.0,0.0592965446412563,0.208086460828781,2.0,0.0,0.0,0.0,0.0,0.25,3.0,0.434947222471237,0.0,0.0,0.0,0.0,0.0,547.049987792969,0.655529499053955,6.0,0.0,0.537481784820557,6.0,0.0,-1.66919994354248,0.0,0.0291093904525042,0.0,1.0,0.0,1.0,151.217269897461,1.0,1.89999997615814,295.0,123.98607635498,0.124223209917545,2.0,6.71494197845459,18.0,2.0,0.0,10.5155553817749,10.1750555038452,0.0,4.67999982833862,2.0,2.34319519996643,0.785938322544098,0.75809121131897,0.0,0.0,0.0,0.428571432828903,4.0,0.136082768440247,4.0,18.26833152771,4.0,0.0,16.6289024353027,70.0,10.5155555555556,17.1316604614258,4.68,1.0,22.3809471130371,0.0,2.34319526627219,0.0,1.77866232395172,0.0,20.4916648864746,790.654052734375,0.0,0.0,0.0,2.972580909729,18.685188293457,0.0,0.0,0.0,3.55309414863586,0.0,916.618713378906,0.894427180290222,15.0,0.191774502396584,0.0,14.0,1229.02124023438,26.0,0.0,1025.06628417969,55.7299995422363,0.0,480.291137695312,809.783386230469,0.0,0.0,0.117851130664349,0.0,0.15338571369648,16.3544845581055,0.234708055853844,15.995922088623,-0.0453727915883064,0.0108600566163659,0.0,0.359116762876511,-0.0507097020745277,149.398895263672,0.0264736991375685,393.800354003906,11.9944458007812,0.435943245887756,35.023494720459,1.0,0.263001710176468,1.43331587314606,1.0762,0.0,0.142857149243355,0.0,0.0,0.0,0.0,314.845001220703,0.75,0.0,0.0,8.05585861206055,258.147766113281,0.0,2.0,28.7455158233643,13.9809827804565,5.16977977752686,0.0,0.0,0.826600134372711,3.95738244056702,0.0,1.0,0.0,165.44612121582,1.24492335319519,2.93905353546143,0.0,-135.652603149414,0.562425374984741,1.28403961658478,2.23302531242371,-21.0425109863281,1.33949875831604,2.7862286567688,0.728470623493195,15.0,1.0,0.0,0.0,0.415613025426865,0.0,79.4623107910156,58.13,0.087752528488636,0.10408665984869,15.0,-65.1527404785156,1.0838702917099,0.0,0.300999999046326,0.0,1.0,4.80735492706299,-10.1065320968628,2.0,0.0912870913743973,0.0,163.0,0.13458089530468,0.137203335762024,3.0,-0.207657054066658,6.0,0.0,49.7922,70.0,0.0,1.0,9.96625518798828,0.0,2.0,6.80886173248291
-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%29,6.80506134033203,0.0,,,5.40193462371826,0.0,4.29859685897827,0.0,,9.89373207092285,0.0,2.8039402961731,22.1271991729736,,,0.0,234.171997070312,2.17042803764343,10.0,1.28603947162628,10.0,3.40983009338379,0.0,0.0,,0.335922211408615,,,1.68811810016632,0.0,0.0,0.0,,6.43187379837036,0.176470588235294,0.0,0.0239986199885607,,0.0,0.0,0.0,0.0,0.0,0.0,4.0,,0.0,1.0,0.0,0.0,1.0,244.080001831055,,16.0,1.0,,10.0,1.0,0.239399999380112,0.0,,0.0,0.0,0.0,0.0,,0.0,1.46000003814697,473.0,,,2.0,,19.0,2.0,0.0,12.4567470550537,,0.0,5.55765581130981,3.0,3.02972650527954,,1.03745746612549,0.0,0.0,0.0,0.5,5.0,0.25,0.0,,5.0,0.0,26.3055934906006,80.0,12.4567474048443,23.2737045288086,5.55765595463138,3.0,33.297119140625,1.0,3.02972651605232,0.0,2.32489705085754,0.0,26.7674541473389,883.160827636719,1.0,0.0,0.0,3.07844924926758,27.6612510681152,10.0,0.5,0.0,3.4332103729248,0.0,1021.52349853516,0.338061690330505,17.0,,0.0,16.0,1378.6884765625,21.0,0.0,1044.98400878906,132.679992675781,0.0,,950.627868652344,0.0,0.0,0.235702261328697,0.0,0.50411731004715,13.5580348968506,0.287457466125488,31.9720726013184,-0.326386094093323,0.0941291823983192,4.0,0.474854648113251,0.015651723369956,,-0.0442486554384232,,11.9989995956421,,,1.0,,,3.0523,0.0,0.512992799282074,0.75394743680954,0.0,0.0,3.0,,1.0,1.0,0.0,8.54774475097656,,,2.0,26.821964263916,,4.95305967330933,0.0,1.0,0.638012588024139,3.49143624305725,0.0,0.0,0.0,,0.831232190132141,2.43306875228882,0.0,,,0.710414528846741,1.69454097747803,,0.873986423015594,0.0573123581707478,0.527350664138794,17.0,2.52506470680237,0.0,0.0,0.27908980846405,0.0,,132.68,0.277933925390244,,17.0,,,0.0,1.51699995994568,0.0,,5.0,,3.0,0.113077633082867,1.0,251.0,0.107108667492867,0.114507332444191,1.0,-0.350755363702774,9.0,0.0,59.4188,80.0,0.0,0.0,11.5436058044434,0.0,3.0,7.70270872116089
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,1.0,1.0,1.92264473438263,2.85128378868103,0.5,0.0,0.0,0.0,1.37178456783295,5.67785978317261,0.0,0.0,17.6518993377686,5.23989105224609,0.560321271419525,0.0,75.4739980697632,0.0,0.0,0.0,3.0,4.20024538040161,0.0,0.0,0.361882597208023,0.0,32.3519897460938,-0.182673215866089,0.0,0.0,1.0,0.0,-0.076619490981102,0.0,0.333333333333333,0.0,0.0,0.717675685882568,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.486284583806992,0.0,0.0,0.0,0.0,0.0,52.0200004577637,0.638117432594299,0.0,0.0,0.322112649679184,0.0,0.0,0.487399995326996,0.0,0.0385970212519169,0.0,0.0,0.0,0.0,51.4169387817383,0.0,1.46000003814697,10.0,25.9545440673828,0.129176124930382,0.0,3.10999298095703,1.0,0.0,0.0,4.0,23.2182369232178,0.0,3.0,4.0,4.0,0.528099417686462,0.0,0.0,0.0,0.0,0.333333343267441,1.0,0.0,1.0,1.99181926250458,1.0,0.0,12.4872226715088,10.0,4.0,5.61592149734497,3.0,1.0,4.93198585510254,0.0,4.0,0.0,0.0,0.0,2.95173740386963,94.6600875854492,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,74.3696670532227,0.0,3.0,0.196515426039696,0.0,4.0,46.1764297485352,9.0,0.0,19.0570583343506,9.22999954223633,0.0,251.507110595703,0.0,0.0,1.0,0.0,0.0,0.231503203511238,7.80203485488892,0.0,34.9693794250488,-0.183451265096664,0.0894276946783066,0.0,0.0,-0.0217280369251966,78.4117660522461,0.0,143.288055419922,11.998706817627,0.359272062778473,32.7052536010742,0.0,0.2557313144207,1.57319891452789,0.8291,1.0,0.0,0.0,0.0,0.0,0.0,181.135437011719,0.5,0.0,0.0,3.24924850463867,91.4346008300781,0.113972008228302,0.0,9.83596515655518,10.9561157226562,1.49870717525482,0.0,0.0,0.0,0.616001963615417,0.0,0.0,0.0,102.723663330078,0.0,0.327326834201813,0.0,-51.8534545898438,0.727642238140106,0.0,0.0,-21.749137878418,0.0,0.237558767199516,0.0,3.0,0.0,0.0,0.0,0.0,0.0,29.1590461730957,9.23,0.183878690004349,0.29079881310463,3.0,-14.7190742492676,0.368317812681198,0.0,0.426999986171722,0.0,0.886027991771698,3.0,-6.17369079589844,1.0,0.0,0.0,14.0,0.0,0.0,0.0,-0.362280130386353,2.0,0.0,17.729,10.0,0.0,0.0,3.41421365737915,0.0,1.0,1.91421353816986
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,4.533371925354,0.0,4.90077352523804,7.33229446411133,2.18682599067688,0.0,1.76289176940918,0.0,0.497641354799271,7.68625926971436,0.0,1.05156683921814,39.3218994140625,27.4230270385742,1.52033162117004,0.0,148.076996803284,0.38490018248558,0.0,0.0,6.0,3.34587550163269,0.0,0.0,0.375551462173462,0.38867512345314,77.861213684082,-0.331702560186386,0.5,0.0,2.0,0.0,-0.0794980153441429,2.30940103530884,0.5,0.0,0.0,0.337355077266693,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.376991599798203,0.0,0.0,0.0,0.0,0.0,290.049987792969,0.624448537826538,3.0,0.0,0.551538705825806,0.0,0.0,-1.02520000934601,0.0,0.0258344858884811,0.0,0.0,0.0,1.0,80.788703918457,0.0,1.57000005245209,172.0,71.3559188842773,0.124270685017109,4.0,3.34236454963684,10.0,3.0,0.0,11.0,10.9141082763672,0.0,5.625,11.0,6.40000009536743,0.68603378534317,1.0206207036972,0.0,0.0,0.0,0.5,5.0,0.0,2.0,13.301643371582,5.0,0.0,14.0433835983276,44.0,11.0,11.910008430481,5.625,3.0,14.5465745925903,0.0,6.4,0.16666667163372,0.9112309217453,0.0,12.4358568191528,380.457885742188,0.0,1.41421353816986,0.0,1.44181478023529,13.7676706314087,0.0,0.0,1.78885436058044,1.50505578517914,0.0,388.2646484375,1.0,10.0,0.207347333431244,0.0,11.0,439.376892089844,21.0,,357.978179931641,66.8099975585938,0.0,281.827667236328,324.009460449219,0.0,0.0,0.0,0.0,0.331898510456085,14.4660701751709,0.0,16.0169315338135,-0.0683930963277817,-0.106270141899586,0.0,0.0,0.0788701996207237,89.5254974365234,-0.101844497025013,317.692077636719,11.9989995956421,0.637891352176666,37.8869285583496,1.0,0.25128647685051,1.57161569595337,0.1478,0.0,0.56462162733078,0.0,0.0,0.0,0.0,224.607177734375,1.0,0.0,0.0,6.53338575363159,198.382339477539,0.216468244791031,0.0,21.8339290618896,9.29237651824951,3.13038468360901,0.0,0.0,0.269924283027649,2.30835723876953,0.0,2.0,0.0,135.081680297852,0.355671763420105,0.925825417041779,0.0,-119.309722900391,0.556732714176178,0.237942516803741,0.627686977386475,-28.5945510864258,0.238752201199532,1.05103504657745,0.110862195491791,10.0,0.25,0.0,0.0,0.0,0.0,48.5873794555664,66.81,0.174220487475395,0.164832636713982,10.0,-42.914379119873,0.911189258098602,0.0,-0.981000006198883,3.0,0.783531785011292,4.45943164825439,-10.2851419448853,5.0,0.0,0.0,92.0,0.0,0.0,0.0,-0.298965930938721,5.0,,38.73,44.0,0.0,0.0,8.85337162017822,0.0,5.0,5.05774927139282
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,2.48803377151489,0.0,2.05044746398926,3.16481924057007,1.33333337306976,0.0,0.0,0.0,8.33858966827393,8.18281364440918,0.0,0.0,22.619499206543,6.38910913467407,0.607430815696716,0.0,126.925996780396,0.0,0.0,0.0,3.0,4.07099580764771,0.0,0.0,0.747263312339783,0.423858374357224,126.630653381348,-0.641654312610626,0.0,0.0,0.0,0.0,-0.141451686620712,0.0,0.2,0.0,0.067763090133667,0.382776528596878,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.252230882644653,0.0,0.0,0.0,0.0,0.0,19.0400009155273,0.252736687660217,3.0,1.0,0.217018008232117,0.0,0.0,0.965200006961823,0.0,0.0539634749293327,0.0,1.0,0.0,0.0,20.331413269043,1.0,1.24000000953674,29.0,17.4580211639404,0.16018009185791,1.0,4.34109354019165,4.0,1.0,0.0,6.0,12.8959312438965,0.0,2.22222232818604,6.0,3.0,0.640151858329773,0.666666686534882,0.0,0.0,0.0,0.333333343267441,1.0,0.333333343267441,0.0,2.59289240837097,2.0,0.0,22.9744453430176,22.0,6.0,9.56765842437744,2.22222222222222,2.0,19.0548820495605,0.0,3.0,0.0,1.33333337306976,1.0,15.7279424667358,210.162460327148,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,200.022796630859,0.0,5.0,0.191932216286659,0.0,6.0,194.496383666992,8.0,0.0,98.8671493530273,37.2999992370605,0.0,156.997695922852,0.0,0.0,2.0,0.0,0.0,0.332954734563828,3.98441410064697,0.0,34.9701538085938,-0.10978115350008,-0.157440677285194,0.0,0.0,0.100744463503361,-140.261764526367,0.0,243.543807983398,11.998706817627,0.3725506067276,55.4252815246582,0.0,0.235915765166283,1.23409128189087,-0.46,2.0,0.5,0.0,0.0,0.0,0.0,71.6832885742188,0.5,0.0,0.0,4.200599193573,61.5524559020996,0.446466863155365,0.0,10.8175859451294,15.305570602417,2.0257134437561,0.0,0.0,0.437030732631683,1.73519885540009,0.0,1.0,0.0,211.945053100586,0.0,0.560031235218048,0.0,-181.991348266602,0.609309792518616,0.0,0.0,-40.1197090148926,0.0,0.931611061096191,0.0,5.0,1.0,0.0,0.0,0.0,0.0,60.1136245727539,40.13,0.304435521364212,0.354477733373642,5.0,-51.6179046630859,0.506941020488739,0.0,0.570999979972839,2.0,0.553533136844635,3.58496260643005,-11.3790864944458,1.0,0.0,1.0,24.0,0.0,0.0,0.0,-0.328706383705139,2.0,0.0,21.1875,22.0,0.0,0.0,5.154700756073,0.0,1.0,2.64273452758789
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,4.91881608963013,2.0,8.36298561096191,10.3137950897217,4.09520864486694,0.0,3.47019290924072,0.0,0.99987292289734,8.72925853729248,0.0,2.41545534133911,49.5388984680176,33.3439178466797,1.4593198299408,0.0,152.107995986938,1.60457706451416,6.0,1.09054040908813,7.0,5.32294368743896,0.0,0.0,0.282318741083145,0.235702261328697,49.9519271850586,-0.26302894949913,5.57554531097412,0.0,1.0,0.0,-0.0451931469142437,8.83114051818848,0.153846153846154,0.0,0.0138888889923692,0.338667839765549,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.377031475305557,0.0,0.0,0.0,0.0,0.0,493.019989013672,0.717681288719177,8.0,0.0,0.668644785881042,6.0,0.0,-0.162799999117851,0.0,0.0371527820825577,0.0,0.0,0.0,0.0,129.297271728516,0.0,2.33999991416931,197.0,120.462867736816,0.0476536974310875,1.0,6.69343566894531,14.0,0.0,0.0,8.59171581268311,8.54535961151123,0.0,3.80622839927673,3.0,1.85950410366058,0.829864978790283,0.537457466125488,0.0,0.5,0.0,0.428571432828903,2.0,0.0833333358168602,3.0,17.0318393707275,2.0,0.0,13.5489377975464,60.0,8.59171597633136,14.3283681869507,3.80622837370242,0.0,19.1028366088867,0.0,1.8595041322314,0.0,1.32770919799805,0.0,15.3283681869507,613.731811523438,0.0,1.86186528205872,0.0,2.12406396865845,10.9962759017944,6.0,0.0,0.669432938098907,2.34669089317322,0.0,692.272216796875,0.0,13.0,0.141492024064064,0.0,12.0,906.129028320312,24.0,,735.337097167969,18.4599990844727,0.0,374.500366210938,485.552154541016,0.0,0.0,0.117851130664349,0.0,0.301699161529541,16.9504833221436,0.234708055853844,15.9959192276001,-0.233780384063721,0.0791313424706459,3.0,0.310301214456558,0.00869257375597954,184.790618896484,-0.00417374027892947,395.451049804688,11.8500003814697,0.379592329263687,34.9519195556641,0.0,0.358140707015991,1.29714024066925,2.3678,0.0,0.0,0.0,1.0,0.0,3.0,304.621459960938,0.75,0.0,0.0,7.16986751556396,283.807800292969,0.117685616016388,1.0,27.2055168151855,15.7695827484131,4.28429269790649,0.0,0.0,0.473270982503891,2.93761372566223,0.0,0.0,0.0,119.830833435059,0.643812596797943,1.9756555557251,0.0,-111.64323425293,0.540516436100006,0.595945954322815,1.38513076305389,-19.1823348999023,0.811331570148468,0.0265038404613733,0.448507010936737,13.0,1.65096366405487,0.0,0.0,0.258580714464188,0.0,50.8624725341797,18.46,0.206126391887665,0.170934543013573,13.0,-47.3872261047363,0.491490513086319,0.0,2.64800000190735,3.0,0.882314383983612,4.58496236801147,-8.14198589324951,2.0,0.0294627826660872,0.0,140.0,0.0580769516527653,0.0647992268204689,0.0,-0.316523253917694,6.0,0.0,46.56,60.0,0.0,1.0,8.38890552520752,0.0,2.0,5.89817810058594
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,4.06383609771729,1.0,5.21259832382202,7.65008211135864,3.13352584838867,0.0,2.33458280563354,0.0,2.15777158737183,8.16068172454834,2.0,1.39430165290833,44.6988983154297,23.0308876037598,2.24574089050293,0.0,128.089997291565,0.830066502094269,6.0,0.144337564706802,6.0,4.83090114593506,0.0,0.0,0.254258751869202,0.23848395049572,55.2995338439941,-0.265441298484802,1.65096366405487,0.0,1.0,0.0,-0.051495797932148,5.85380077362061,0.1,0.0,0.0196418557316065,0.332431435585022,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.273022800683975,0.0,0.0,0.0,0.0,0.0,310.029998779297,0.745741248130798,9.0,0.0,0.778539597988129,6.0,0.0,-1.48860001564026,0.0,0.0602238141000271,0.0,0.0,0.0,0.0,96.770851135254,0.0,1.89999997615814,116.0,101.026916503906,0.0250642020255327,0.0,7.81492185592651,12.0,0.0,0.0,8.10000038146973,5.27326965332031,0.0,3.40828394889832,2.0,1.99111115932465,0.777408599853516,0.6910440325737,0.0,0.0,0.0,0.5,3.0,0.117851130664349,0.0,13.13623046875,3.0,0.0,11.4944448471069,46.0,8.1,10.9965543746948,3.40828402366864,2.0,14.3289251327515,2.0,1.99111111111111,0.0,1.40924251079559,0.0,13.8823909759521,481.896209716797,0.0,0.825481832027435,0.0,1.94750583171844,8.19063568115234,6.0,0.0,0.965489387512207,2.06838130950928,0.0,524.850402832031,0.0,10.0,0.293557733297348,0.0,10.0,662.774597167969,20.0,0.0,554.458435058594,61.2700004577637,0.0,304.929077148438,267.417816162109,0.0,0.0,0.0,0.0,0.186346635222435,11.5280704498291,0.0680413842201233,15.9949178695679,-0.0911379382014275,-0.0213753432035446,3.0,0.184195280075073,0.0269944109022617,177.046051025391,-0.0351531729102135,376.07177734375,11.9935121536255,0.44500520825386,40.2445983886719,0.0,0.261033535003662,1.21992087364197,0.8596,0.0,0.0,0.0,0.0,0.0,3.0,268.637329101562,1.0,0.0,0.0,5.79499959945679,280.452239990234,0.153512328863144,0.0,21.9899291992188,21.6943416595459,2.92775654792786,0.25,0.0,0.388455599546432,2.00138759613037,0.0,0.0,0.0,91.5912780761719,0.43373367190361,1.2537579536438,0.0,-95.6195449829102,0.501892864704132,0.356309950351715,0.752830326557159,-18.5502586364746,0.381072014570236,2.21592998504639,0.162390694022179,10.0,1.65096366405487,0.0,0.0,0.0253119710832834,0.0,32.9937973022461,61.27,0.0930308029055595,0.118950508534908,10.0,-34.444896697998,0.191743209958076,0.0,0.0719999969005585,0.0,0.846487641334534,4.32192802429199,-6.68233394622803,1.0,0.0,2.0,84.0,0.0240562614053488,0.0375987067818642,0.0,-0.347122937440872,5.0,0.0,41.8188,46.0,0.0,0.0,7.56047773361206,0.0,1.0,4.73638200759888
-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%2C16-17H2,7.5029935836792,0.0,9.67837619781494,13.038537979126,6.08022594451904,0.0,4.21766519546509,0.0,3.07699227333069,9.86156463623047,2.0,3.41826200485229,80.6044006347656,74.5207672119141,2.012535572052,0.0,255.062994003296,2.09337735176086,12.0,1.29687428474426,10.0,6.08218145370483,0.0,0.0,0.489942103624344,0.729695737361908,39.4073524475098,-0.59085613489151,7.25204372406006,0.0,0.0,0.0,-0.0629604905843735,15.8385400772095,0.111111111111111,0.0,0.109108947217464,0.249430686235428,10.0,0.0,0.0,0.0,0.0,0.0,1.0,0.404739648103714,0.0,0.0,0.0,0.0,0.0,628.039978027344,0.510057926177979,7.0,0.0,0.615115225315094,12.0,0.0,1.21580004692078,0.0,0.0412157885730267,0.0,0.0,0.0,0.0,127.638145446777,0.0,2.45000004768372,552.0,153.927963256836,0.103357166051865,0.0,10.3139400482178,24.0,0.0,0.0,13.4320983886719,4.92204761505127,0.0,5.76000022888184,0.0,3.48444437980652,0.660817742347717,1.35105729103088,0.0,0.0,0.0,0.5,2.0,0.333333343267441,1.0,35.2330589294434,2.0,0.0,33.1454849243164,86.0,13.4320987654321,22.2358455657959,5.76,2.0,33.4716911315918,2.0,3.48444444444444,0.0,2.9750542640686,0.0,37.3562355041504,1203.39184570312,0.0,0.0,0.0,3.38035488128662,24.1393203735352,12.0,0.0,0.0,4.61595249176025,0.0,1366.18395996094,0.0,18.0,0.154352858662605,0.0,17.0,1817.27648925781,29.0,0.0,1670.65222167969,52.0400009155273,0.0,460.835052490234,1161.79333496094,0.0,2.0,0.0,0.0,0.0922558382153511,12.6384840011597,0.136082768440247,34.970157623291,-0.0219810679554939,-0.0463068820536137,6.0,0.368390560150146,0.0321035832166672,10.062783241272,-0.00403363490477204,603.278015136719,11.9985208511353,0.460750102996826,52.1133918762207,0.0,0.306717485189438,1.41562628746033,3.7486,2.0,0.0,0.0,0.0,0.0,6.0,255.152603149414,1.0,0.0,0.0,10.593695640564,307.706726074219,0.078776516020298,0.0,37.4415168762207,20.6178855895996,5.89441823959351,0.100000001490116,0.0,1.29484522342682,4.70290756225586,0.0,0.0,0.0,245.089813232422,1.36088800430298,3.19262623786926,0.0,-295.571319580078,0.550136566162109,1.53873026371002,2.00318169593811,-31.4955081939697,1.32037937641144,1.47816967964172,0.750921726226807,18.0,4.50854015350342,0.0,0.0,0.380648612976074,0.0,122.604316711426,52.04,0.136348307132721,0.102954588830471,18.0,-147.857299804688,1.34762632846832,0.0,1.65600001811981,0.0,0.92122346162796,5.08746290206909,-15.7553882598877,2.0,0.0,2.0,274.0,0.0481125228106976,0.116352938115597,0.0,-0.301806271076202,9.0,0.0,74.5348,86.0,0.0,2.0,12.4138488769531,0.0,2.0,8.05855083465576
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,3.55457329750061,0.0,5.39644289016724,7.61713838577271,2.39565467834473,0.0,1.47517478466034,0.0,0.80745404958725,7.54732418060303,0.0,0.642228543758392,33.5686988830566,27.0971984863281,1.35720670223236,0.0,134.073997497559,0.380039840936661,0.0,0.0,6.0,3.3343243598938,0.0,0.0,0.305453777313232,0.120710678398609,82.8457870483398,-0.299861937761307,2.38110160827637,0.0,1.0,0.0,-0.0648863017559052,1.04004192352295,0.555555555555556,1.0,0.0158113874495029,0.340709775686264,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.613109767436981,0.0,0.0,0.0,0.0,0.0,310.049987792969,0.694546222686768,6.0,1.0,0.681831419467926,0.0,0.0,-0.190099999308586,0.0,0.04641093313694,0.0,0.0,0.0,1.0,87.279525756836,0.0,1.46000003814697,134.0,85.6817245483398,0.113361321389675,2.0,5.83218812942505,10.0,1.0,0.0,10.0,9.73213672637939,0.0,5.76000022888184,10.0,4.48000001907349,0.771980822086334,0.5,0.0,0.0,0.0,0.5,5.0,0.16666667163372,3.0,13.1557903289795,5.0,0.0,12.6289024353027,38.0,10.0,10.744101524353,5.76,3.0,12.5189418792725,2.0,4.48,0.0,1.08925569057465,0.0,12.4082860946655,352.085113525391,2.0,1.65096366405487,0.0,1.17258894443512,10.4906749725342,0.0,0.0,0.200000002980232,0.735702276229858,0.0,351.712280273438,1.0,9.0,0.178178027272224,0.0,10.0,373.659515380859,21.0,,332.0087890625,76.75,0.0,271.645538330078,234.012908935547,0.0,0.0,0.0,0.0,0.157817542552948,13.6432771682739,0.0,15.9982604980469,-0.112798593938351,0.0917155742645264,0.0,0.0,-0.083014041185379,137.929901123047,0.0257974360138178,348.001770019531,11.9963998794556,0.371608078479767,39.4539031982422,1.0,0.28134548664093,1.56499791145325,1.2627,0.0,0.25,0.0,2.0,0.0,0.0,246.210601806641,1.0,1.0,0.0,5.87120962142944,241.703308105469,0.233703285455704,0.0,21.0387229919434,16.4522743225098,3.10312223434448,0.0,0.0,0.203561648726463,1.88195192813873,0.333333343267441,1.0,0.0,108.280708312988,0.164600849151611,1.06651949882507,0.5,-106.298454284668,0.580280125141144,0.118591137230396,0.493277877569199,-23.0016307830811,0.25351893901825,0.0361380092799664,0.103751324117184,9.0,0.0,0.0,1.0,0.0,0.0,38.3845710754395,76.75,0.25398251414299,0.237734392285347,9.0,-37.6818771362305,0.863488912582397,0.0,1.20099997520447,4.0,0.766296684741974,4.32192802429199,-8.1538782119751,5.0,0.0,2.0,85.0,0.0,0.0,0.0,-0.355057597160339,5.0,,37.7645,38.0,0.0,0.0,7.98312759399414,0.0,5.0,4.71874380111694
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,4.04189395904541,1.0,6.07874441146851,8.36604976654053,3.28412985801697,0.0,2.02984499931335,0.0,3.3906729221344,8.35476589202881,1.0,1.56730246543884,45.4310989379883,24.6578731536865,2.1288480758667,0.0,126.093997001648,0.786590874195099,6.0,0.232307806611061,6.0,4.77324533462524,0.0,0.0,0.23706641793251,0.295712292194366,54.2762908935547,-0.194071486592293,1.65096366405487,0.0,2.0,0.0,-0.0456375144422054,5.85380077362061,0.1,0.0,0.0481125228106976,0.425884425640106,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.207449063658714,0.0,0.0,0.0,0.0,0.0,351.019989013672,0.762933552265167,8.0,0.0,0.62456613779068,6.0,0.0,0.154499992728233,0.0,0.043225284665823,0.0,0.0,0.0,0.0,141.627639770508,0.0,2.11999988555908,117.0,115.941719055176,0.0189404953271151,1.0,8.0241527557373,12.0,0.0,0.0,8.10000038146973,15.1002378463745,0.0,3.40828394889832,2.0,1.99111115932465,0.792839884757996,0.675528645515442,0.0,0.0,0.0,0.5,2.0,0.16666667163372,0.0,14.2412748336792,2.0,0.0,11.1344566345215,46.0,8.1,10.8303689956665,3.40828402366864,1.0,13.9965543746948,1.0,1.99111111111111,0.200000002980232,1.5738000869751,0.0,13.1627397537231,493.006164550781,0.0,1.94416129589081,0.0,1.63432478904724,6.8303689956665,6.0,0.0,2.40685200691223,2.11185693740845,0.0,535.625183105469,0.0,10.0,0.254462748765945,0.0,10.0,676.755126953125,21.0,0.0,562.710083007812,35.25,0.0,376.578216552734,251.54670715332,0.0,0.0,0.0,0.0,0.16592912375927,13.2812767028809,0.0680413842201233,15.9949169158936,-0.0918105766177177,0.00808273255825043,3.0,0.184195280075073,0.00743920495733619,226.572250366211,-0.039257850497961,352.713714599609,11.8500003814697,0.499337285757065,38.286937713623,0.0,0.294947564601898,1.26857483386993,1.5858,0.0,0.0,0.0,0.0,0.0,3.0,328.71337890625,1.0,0.0,0.0,6.21764945983887,269.097137451172,0.125973582267761,0.0,23.316722869873,18.6238098144531,3.1390814781189,0.0,0.0,0.559739589691162,2.22251844406128,0.0,0.0,0.0,102.141136169434,0.490197271108627,1.4769674539566,0.0,-83.6165771484375,0.561788499355316,0.502622425556183,0.775159418582916,-19.6631278991699,0.479032725095749,0.023870250210166,0.183215394616127,10.0,1.65096366405487,0.0,0.0,0.0505410879850388,0.0,44.0079689025879,35.25,0.121193401515484,0.151603564620018,10.0,-36.0265808105469,0.15845713019371,0.0,0.745000004768372,0.0,0.874026417732239,4.32192802429199,-8.47194766998291,1.0,0.0,1.0,88.0,0.0240562614053488,0.0477660782635212,0.0,-0.348686784505844,5.0,0.0,42.1434,46.0,0.0,1.0,7.56047773361206,0.0,1.0,4.73638200759888
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,7.00832557678223,2.0,7.46129083633423,11.6522302627563,5.00595092773438,0.0,3.30219078063965,0.0,0.088158406317234,9.36204051971436,0.0,2.51620221138,66.6689987182617,71.942626953125,3.07587265968323,0.0,227.581994056702,1.13288927078247,6.0,0.835861206054688,10.0,4.72073125839233,0.0,1.0,0.328688085079193,0.956938564777374,33.0995979309082,-0.413358598947525,3.30917620658875,0.102062076330185,3.0,0.0,-0.037190780043602,6.24414920806885,0.3125,0.0,0.0756873562932014,0.26183408498764,6.0,0.0,1.48550200462341,0.0170103460550308,0.0,0.0,0.0,0.404879003763199,0.0,0.0,0.0,0.0,0.0,721.039978027344,0.671311914920807,7.0,0.0,0.844242811203003,6.0,0.0,2.02690005302429,0.0,0.0290205646306276,0.0,0.0,0.0,0.0,214.514282226562,1.0,2.33999991416931,468.0,269.773468017578,0.0956956148147583,4.0,9.27337265014648,21.0,1.0,0.0,14.0625,1.47643411159515,0.0,6.07438039779663,9.0,4.42361116409302,0.757385015487671,1.74740028381348,0.0,0.333333343267441,0.20412415266037,0.5,3.0,0.492799282073975,1.0,34.6996269226074,3.0,0.144337564706802,26.0361614227295,76.0,14.0625,19.6121978759766,6.07438016528926,2.0,29.334680557251,0.0,4.42361111111111,0.814325273036957,3.12545800209045,0.0,28.7770557403564,855.650634765625,0.0,3.27931785583496,0.0,3.51371598243713,20.6121978759766,6.0,0.0,2.30619406700134,4.50476217269897,0.0,941.813537597656,0.0,16.0,0.263972848653793,1.88988161087036,16.0,1228.58508300781,31.0,0.0,1113.06481933594,35.5299987792969,0.0,532.183410644531,891.785461425781,0.0,1.0,0.0,0.0,0.446959018707275,21.6081047058105,0.0833333358168602,34.9688529968262,-0.230215713381767,-0.0790661796927452,2.0,0.142258897423744,0.168839812278748,193.679443359375,-0.107814475893974,710.900695800781,11.8500003814697,0.474604874849319,37.428150177002,0.0,0.230248644948006,1.35314416885376,3.0605,1.0,0.0,0.81649661064148,0.0,0.0,4.0,379.481231689453,1.0,0.0,0.0,10.3751459121704,477.236114501953,0.0585540309548378,0.0,35.707893371582,16.4048328399658,5.45059251785278,0.0,0.0,1.03552746772766,4.22319841384888,0.0,1.0,0.0,185.801788330078,1.05181860923767,2.20563387870789,0.0,-233.664581298828,0.473660260438919,1.09878897666931,1.26981544494629,-21.0233154296875,0.832979381084442,4.10832357406616,0.288463473320007,16.0,0.793700516223907,0.0,0.0,0.19760462641716,1.39247667789459,105.03059387207,35.53,0.293838292360306,0.233604103326797,16.0,-132.086624145508,1.11506736278534,0.0,2.39499998092651,3.0,0.94144594669342,5.0,-11.8841228485107,5.0,0.0,0.0,236.0,0.0277777779847383,0.0428372696042061,0.0,-0.329390615224838,9.0,0.0,62.792,76.0,0.0,0.0,12.1817979812622,1.0,5.0,7.45352554321289
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,4.26583766937256,0.0,4.45707702636719,9.4398546218872,3.009202003479,0.0,1.91861128807068,0.0,0.621802270412445,7.99682807922363,0.0,1.18972265720367,47.3484992980957,51.4010124206543,4.09992837905884,0.0,164.122996330261,0.82887876033783,0.0,0.450523793697357,10.0,3.42441630363464,0.0,0.0,0.144451707601547,0.100000001490116,0.0,-0.103512912988663,9.65811824798584,0.0,2.0,0.0,-0.0163079854100943,0.0,0.75,0.0,0.0,0.227353751659393,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.408062785863876,0.0,0.0,0.0,0.0,0.0,1000.03002929688,0.85554826259613,3.0,0.0,0.613078892230988,0.0,0.0,-1.71599996089935,0.0,0.0247818063944578,0.0,0.0,0.0,1.0,160.92431640625,0.0,2.23000001907349,314.0,115.317039489746,0.0935235992074013,4.0,4.66133260726929,12.0,1.0,0.0,13.0,0.0,0.0,10.0833330154419,13.0,8.33333301544189,0.800678789615631,0.20412415266037,0.0,0.0,0.0,0.5,3.0,0.0,8.0,25.8282413482666,3.0,0.0,14.4944448471069,48.0,13.0,13.2458248138428,10.0833333333333,1.0,13.218207359314,0.0,8.33333333333333,0.100000001490116,0.492799282073975,0.0,13.3289251327515,570.298889160156,0.0,3.94930672645569,0.0,0.594861328601837,12.3289251327515,0.0,0.0,0.0,0.492799282073975,0.0,562.29638671875,1.0,12.0,0.434321135282516,0.0,13.0,567.144653320312,35.0,,537.389099121094,32.6699981689453,0.0,433.699157714844,474.413299560547,0.0,0.0,0.0,0.0,0.0583857148885727,25.6685543060303,0.0,16.0168170928955,-0.0322742648422718,0.0289573762565851,0.0,0.0,-0.0211942940950394,308.401977539062,-0.00434269802644849,310.785247802734,11.9989995956421,0.526045620441437,17.8206081390381,1.0,0.104116447269917,1.42811465263367,3.3502,0.0,0.0,0.0,6.0,0.0,0.0,371.050567626953,1.0,0.0,0.0,8.95952987670898,265.891784667969,0.0,0.0,35.2714462280273,10.7478485107422,5.42924308776855,0.0,0.0,0.182246178388596,3.44952630996704,0.0,0.0,0.0,62.6485862731934,0.207735031843185,2.15503239631653,0.0,-44.8934631347656,0.494006186723709,0.182246178388596,1.28208804130554,-7.0727596282959,0.697569608688354,2.94465589523315,0.466643810272217,12.0,0.0,0.0,0.0,0.231685176491737,0.0,27.1706390380859,32.67,0.173766374588013,0.0627406388521194,12.0,-19.4702568054199,0.882849156856537,0.0,3.56299996376038,5.0,1.0,4.70043992996216,-3.06744980812073,9.0,0.0,0.0,174.0,0.0,0.0,0.0,-0.275211811065674,9.0,,56.418,48.0,0.0,0.0,9.94131088256836,0.0,9.0,6.34606504440308
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,3.87279200553894,0.0,3.83478450775146,6.11163139343262,2.86036610603333,0.0,1.81676292419434,0.0,3.33430361747742,8.88063430786133,2.0,1.33160018920898,42.771598815918,15.0152063369751,2.26108050346375,0.0,135.532997131348,0.504473328590393,6.0,0.0680413842201233,5.0,5.66568040847778,0.0,0.0,0.417262226343155,0.343221783638,41.4395713806152,-0.347508668899536,1.65096366405487,0.0,0.0,0.0,-0.0642475485801697,5.85380077362061,0.0,0.0,0.0545544736087322,0.363095372915268,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.466731607913971,0.0,0.0,0.0,0.0,0.0,184.029998779297,0.582737743854523,8.0,0.0,0.485321700572968,6.0,0.0,-0.621299982070923,0.0,0.0548395365476608,0.0,0.0,0.0,0.0,68.6977310180664,0.0,1.78999996185303,84.0,57.2135543823242,0.00257976679131389,0.0,6.46491718292236,10.0,0.0,0.0,7.11111116409302,7.74248600006104,0.0,2.72222232818604,0.0,1.70414197444916,0.608439147472382,0.760079681873322,0.0,0.0,0.0,0.400000005960464,2.0,0.16666667163372,0.0,8.76686668395996,2.0,0.0,17.4327297210693,42.0,7.11111111111111,11.2841081619263,2.72222222222222,2.0,16.5682163238525,2.0,1.70414201183432,0.0,1.47827804088593,0.0,17.0104885101318,498.368713378906,0.0,0.0,0.0,1.55802857875824,6.64409589767456,6.0,0.0,0.0,2.07593297958374,0.0,541.586669921875,0.0,9.0,0.369963467121124,0.0,9.0,677.832336425781,16.0,0.0,513.872619628906,52.0400009155273,0.0,301.908508300781,178.294006347656,0.0,1.0,0.0,0.0,0.0609119385480881,6.75244903564453,0.0680413842201233,34.9688529968262,-0.0117154391482472,-0.0168144591152668,3.0,0.20412415266037,-0.00374627718701959,56.8157043457031,-0.010968217626214,285.95068359375,11.8500003814697,0.526159405708313,40.8883171081543,0.0,0.220592573285103,1.54161882400513,1.5044,1.0,0.0,0.0,0.0,0.0,3.0,200.081878662109,0.666666686534882,0.0,0.0,5.5206446647644,166.63427734375,0.120692603290081,0.0,19.607551574707,18.8290481567383,2.88233089447021,0.25,0.0,0.571411728858948,2.18815040588379,0.0,0.0,0.0,143.266174316406,0.458181768655777,1.3642612695694,0.0,-119.316429138184,0.548727810382843,0.517970085144043,0.679777145385742,-22.0592708587646,0.447884202003479,0.386013686656952,0.123998917639256,9.0,1.65096366405487,0.0,0.0,0.0157485194504261,0.0,49.1901664733887,52.04,0.160536900162697,0.149083182215691,9.0,-40.9670639038086,0.0157665833830833,0.0,0.409000009298325,0.0,0.879307389259338,4.16992521286011,-7.57400798797607,0.0,0.0,2.0,67.0,0.0240562614053488,0.0550550147891045,0.0,-0.302876174449921,4.0,0.0,40.2768,42.0,0.0,0.0,6.85337114334106,0.0,0.0,4.19837713241577
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,3.87279200553894,0.0,4.16437864303589,6.31395101547241,2.86036610603333,0.0,1.81676292419434,0.0,8.73246765136719,7.67732572555542,0.0,1.33160018920898,38.4487991333008,16.2462005615234,2.05727529525757,0.0,116.074996948242,0.504473328590393,6.0,0.0680413842201233,5.0,4.79039001464844,0.0,0.0,0.337783634662628,0.295766115188599,124.211532592773,-0.309158176183701,1.65096366405487,0.0,1.0,0.0,-0.0741673409938812,5.85380077362061,0.0,0.0,0.0166666675359011,0.390879392623901,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.117646910250187,0.0,0.0,0.0,0.0,0.0,217.020004272461,0.662216365337372,8.0,2.0,0.606096863746643,6.0,0.0,0.723599970340729,0.0,0.0636179223656654,0.0,0.0,0.0,0.0,74.1629791259766,0.0,2.00999999046326,84.0,67.878044128418,0.0146179832518101,1.0,7.12470293045044,10.0,0.0,2.0,7.11111116409302,13.6030607223511,0.0,2.72222232818604,0.0,1.70414197444916,0.691861689090729,0.760079681873322,0.0,0.0,0.0,0.400000005960464,2.0,0.16666667163372,0.0,9.14151477813721,2.0,0.0,10.5489377975464,42.0,7.11111111111111,9.66418361663818,2.72222222222222,0.0,13.3283681869507,2.0,1.70414201183432,0.0,1.47827804088593,0.0,12.1028366088867,392.791473388672,2.0,1.31037068367004,0.0,1.55802857875824,4.99627590179443,6.0,0.0,1.31037068367004,2.07593297958374,0.0,425.86669921875,0.0,9.0,0.325830101966858,0.0,9.0,532.6435546875,17.0,0.0,401.422637939453,40.4599990844727,0.0,210.440628051758,141.229187011719,0.0,0.0,0.0,0.0,0.122534051537514,8.74565601348877,0.0680413842201233,15.9959182739258,-0.0269777867943048,-0.0638048350811005,3.0,0.20412415266037,0.0323517434298992,108.572105407715,0.00304809585213661,306.292083740234,11.8500003814697,0.450457572937012,46.1101379394531,0.0,0.244663923978806,1.10888159275055,1.4062,0.0,0.333333343267441,0.0,0.0,0.0,3.0,221.61213684082,0.666666686534882,0.0,0.0,5.12647819519043,202.831619262695,0.371166080236435,0.0,19.2583446502686,21.2898769378662,2.68524742126465,0.0,0.0,0.381371676921844,1.99216866493225,0.0,0.0,0.0,113.040023803711,0.356103539466858,1.13091611862183,0.0,-103.460456848145,0.540777087211609,0.367550253868103,0.633467674255371,-24.8202629089355,0.377514511346817,0.523596942424774,0.109779573976994,9.0,1.65096366405487,0.0,0.0,0.00481125246733427,0.0,37.8290901184082,40.46,0.200962215662003,0.238082319498062,9.0,-34.6232643127441,0.0922972336411476,0.0,1.47500002384186,0.0,0.628833949565887,4.16992521286011,-8.30615425109863,0.0,0.0,2.0,67.0,0.0240562614053488,0.0455728359520435,0.0,-0.358750939369202,4.0,0.0,34.5086,42.0,0.0,1.0,6.85337114334106,0.0,0.0,4.19837713241577
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,1.92166829109192,2.0,,,1.39384686946869,0.0,0.288675129413605,0.0,,3.44836735725403,0.0,0.0,15.5367002487183,,,0.0,102.992999076843,0.0,0.0,0.0,4.0,1.94624650478363,0.0,0.0,,0.107582867145538,,,0.0,0.0,2.0,0.0,,0.0,0.4,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,91.0400009155273,,4.0,0.0,,0.0,0.0,0.24609999358654,0.0,,0.0,0.0,0.0,0.0,,0.0,1.24000000953674,31.0,,,0.0,,4.0,1.0,0.0,6.0,,0.0,3.20000004768372,6.0,3.0,,0.288675129413605,0.0,0.5,0.0,0.5,3.0,0.0,0.0,,3.0,0.0,13.9738206863403,20.0,6.0,12.9699382781982,3.2,3.0,10.481086730957,0.0,3.0,0.25,0.577350258827209,0.0,5.32836771011353,59.896915435791,0.0,0.0,0.0,0.288675129413605,1.0,0.0,0.0,0.0,0.0,0.0,51.3635177612305,0.0,5.0,,0.0,6.0,46.7160263061523,12.0,0.0,35.2940368652344,35.5299987792969,0.0,,11.3944225311279,0.0,0.0,0.0,0.0,0.465965896844864,16.9592418670654,0.0,30.973762512207,-0.445845037698746,0.371464520692825,0.0,0.0,-0.193221598863602,,0.0346191860735416,,11.9966878890991,,,0.0,,,0.9366,0.0,0.0,1.0,0.0,0.0,0.0,,1.0,0.0,0.0,4.80588388442993,,,0.0,13.5567579269409,,2.75298833847046,0.0,0.0,0.215165734291077,2.08156394958496,0.0,0.0,0.0,,0.107582867145538,1.05409252643585,0.0,,,0.0,0.263523131608963,,0.0,0.060565210878849,0.0,5.0,0.0,0.0,0.0,0.0,0.0,,69.67,0.425083577632904,,5.0,,,0.0,-0.741999983787537,0.0,,3.58496260643005,,2.0,0.0,0.0,29.0,0.0,0.0,0.0,-0.33194687962532,3.0,0.0,21.6245,20.0,0.0,0.0,4.99156379699707,0.0,2.0,2.80806040763855
-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%29,7.46725940704346,0.0,11.0135469436646,13.7657499313354,6.65260791778564,0.0,5.38661098480225,0.0,5.16287517547607,9.97917556762695,0.0,4.36996603012085,70.9686965942383,58.6260108947754,2.20231437683105,0.0,212.17099571228,2.74220037460327,12.0,2.03851056098938,9.0,5.66262340545654,0.0,0.0,0.366594523191452,0.454823195934296,82.8496856689453,-0.475452840328217,8.56995296478271,0.0,1.0,0.0,-0.0511736124753952,11.1945810317993,0.0526315789473684,1.0,0.102437242865562,0.214430093765259,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.312698125839233,0.0,1.0,0.0,0.0,0.0,689.039978027344,0.633405447006226,16.0,0.0,0.821491837501526,16.0,0.0,1.10889995098114,0.0,0.0533075332641602,0.0,0.0,0.0,1.0,167.331146240234,2.0,2.45000004768372,504.0,217.019256591797,0.0399461500346661,0.0,14.0826234817505,26.0,0.0,0.0,12.055401802063,7.90067481994629,0.0,4.93827152252197,0.0,2.29072308540344,0.92533951997757,1.06423509120941,0.0,0.0,0.0,0.444444447755814,2.0,0.366024911403656,0.0,31.5225467681885,3.0,0.0,18.4399528503418,92.0,12.0554016620499,20.3294811248779,4.93827160493827,4.0,29.2708778381348,2.0,2.29072315558802,0.0,2.91859745979309,0.0,28.0218410491943,1137.26000976562,2.0,1.2141900062561,0.0,4.43170309066772,20.5232849121094,12.0,0.5,1.67081260681152,6.00079965591431,0.0,1344.49487304688,0.81649661064148,19.0,0.159985065460205,0.0,17.0,1904.68029785156,29.0,0.0,1751.86865234375,,0.0,431.1318359375,1277.12622070312,0.0,0.0,0.078567422926426,0.0,0.212785378098488,17.078483581543,0.438349395990372,14.0061006546021,-0.186243087053299,0.120791390538216,4.0,0.597037613391876,-0.0433683693408966,137.135879516602,0.0065618297085166,666.605590820312,11.8500003814697,0.503483295440674,53.7013778686523,0.0,0.350051581859589,1.38378036022186,2.0479,0.0,0.0,0.0,0.0,0.0,7.0,325.558685302734,0.800000011920929,0.0,0.0,9.4358787536621,422.231628417969,0.16119197010994,2.0,35.2815170288086,27.3990859985352,5.40294170379639,0.0,0.0,1.01941025257111,3.99037456512451,0.70710676908493,1.0,1.0,188.422805786133,1.24023616313934,2.90826559066772,0.5,-244.373962402344,0.567598938941956,1.33216655254364,1.91006326675415,-26.3022918701172,1.25660073757172,1.22965919971466,0.641829133033752,19.0,4.20685720443726,0.0,0.0,0.386049062013626,0.0,96.8458404541016,57.46,0.157773166894913,0.146045953035355,19.0,-125.603698730469,0.549888730049133,0.0,2.82200002670288,0.0,0.838808059692383,5.08746290206909,-13.5188913345337,1.0,0.0279508493840694,2.0,260.0,0.121272623538971,0.122438780963421,0.0,-0.278200656175613,8.0,0.0,66.3554,92.0,0.0,2.0,11.8280630111694,0.0,1.0,8.25401973724365
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,2.85162401199341,0.0,4.6229944229126,6.62933254241943,1.9711971282959,0.0,1.3690824508667,0.0,6.72685194015503,7.41288423538208,0.0,0.696923434734344,35.505500793457,21.2784404754639,1.22825074195862,0.0,120.066997528076,0.144337564706802,0.0,0.0,6.0,3.27668023109436,0.0,0.0,0.298120379447937,0.100000001490116,56.9669723510742,-0.255859822034836,2.94168281555176,0.0,0.0,0.0,-0.0552128180861473,0.0,0.625,0.0,0.0,0.459469020366669,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.475131005048752,0.0,0.0,0.0,0.0,0.0,252.039993286133,0.701879620552063,3.0,1.0,0.602383434772491,0.0,0.0,0.168200001120567,0.0,0.0451793074607849,0.0,0.0,0.0,1.0,104.195533752441,1.0,1.57000005245209,102.0,89.4251174926758,0.117370389401913,3.0,6.70696496963501,8.0,1.0,0.0,9.0,13.5300512313843,0.0,6.125,9.0,4.5,0.811522126197815,0.20412415266037,0.0,0.0,0.0,0.5,4.0,0.0,3.0,10.2309761047363,4.0,0.0,11.2689142227173,32.0,9.0,9.5779161453247,6.125,2.0,9.5502986907959,1.0,4.5,0.0,0.492799282073975,0.0,9.71620559692383,305.950317382812,1.0,1.59054148197174,0.0,0.679412364959717,8.71592712402344,0.0,0.0,0.0,0.492799282073975,1.0,299.064056396484,1.0,8.0,0.185275182127953,0.0,9.0,298.774353027344,19.0,,260.382659912109,52.9000015258789,0.0,328.327911376953,187.0068359375,0.0,0.0,0.0,0.0,0.15898697078228,12.55006980896,0.0,16.0168704986572,-0.0607579573988914,-0.0140302442014217,0.0,0.0,0.0263093709945679,155.566360473633,-0.0614690110087395,330.6767578125,11.9989995956421,0.25092801451683,38.6805725097656,1.0,0.273015826940536,1.19537115097046,0.1481,0.0,0.200000002980232,0.0,0.0,0.0,0.0,270.430633544922,1.0,1.0,0.0,5.15566635131836,232.095260620117,0.147852927446365,0.0,19.2719306945801,17.407356262207,2.64775395393372,0.0,0.0,0.169270530343056,1.5065621137619,0.0,0.0,0.0,114.8642578125,0.165710180997849,0.813432455062866,0.0,-98.5814819335938,0.469312101602554,0.0767015442252159,0.429899424314499,-21.2732162475586,0.14720219373703,0.0282912403345108,0.0288675129413605,8.0,0.0,0.0,0.0,0.0,0.0,44.2566108703613,52.9,0.173993423581123,0.244436547160149,8.0,-37.9829406738281,0.778087317943573,0.0,-0.368999987840652,3.0,0.852147102355957,4.16992521286011,-8.19646072387695,5.0,0.0,1.0,70.0,0.0,0.0,1.0,-0.394357293844223,5.0,,34.6508,32.0,0.0,0.0,7.11288404464722,0.0,5.0,4.34606504440308
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,1.68252193927765,1.0,1.9205801486969,2.89213061332703,0.577350258827209,0.0,0.0,0.0,0.495894283056259,5.21050453186035,0.0,0.0,15.6279001235962,5.37952756881714,0.63806563615799,0.0,52.0319986343384,0.0,0.0,0.0,2.0,4.17043542861938,0.0,0.0,0.200746759772301,0.16666667163372,38.161678314209,-0.0821446403861046,0.0,0.0,1.0,0.0,-0.063486322760582,1.0,0.0,0.0,0.0,0.910916030406952,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.316668391227722,0.0,0.0,0.0,0.0,0.0,88.0100021362305,0.799253225326538,0.0,0.0,0.327050685882568,0.0,0.0,-0.141599997878075,0.0,0.0362289361655712,0.0,1.0,0.0,0.0,41.723461151123,0.0,1.67999994754791,8.0,17.0730457305908,0.115307681262493,2.0,1.89126133918762,0.0,0.0,0.0,2.25,34.7620849609375,0.0,0.479999989271164,0.0,0.444444447755814,0.937525689601898,0.288675129413605,0.0,0.0,0.0,0.5,1.0,0.0,1.0,2.07872605323792,1.0,0.0,4.77446889877319,18.0,2.25,4.66418409347534,0.48,1.0,2.33209204673767,0.0,0.16,0.0,0.0,0.0,0.0,86.3492736816406,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,88.6049194335938,0.0,4.0,0.220621302723885,0.0,4.0,39.8453102111816,10.0,0.0,0.0,12.5299997329712,0.288675129413605,190.318206787109,0.0,0.288675129413605,0.0,0.0,0.0,0.174877882003784,8.47524166107178,0.0,15.9974164962769,-0.0811988413333893,-0.00624010059982538,0.0,0.0,0.0,136.746688842773,0.0,93.492904663086,11.9970207214355,0.349346667528152,22.7829322814941,0.0,0.248053267598152,1.27050721645355,0.4051,0.0,0.0,0.0,0.0,0.0,0.0,182.61328125,1.0,0.0,0.0,2.69270539283752,74.7245025634766,0.167024239897728,1.0,10.0827579498291,8.27758312225342,1.50997591018677,0.0,0.0,0.0,1.1439505815506,0.0,0.0,0.0,45.8666000366211,0.0,0.333333343267441,0.0,-18.7683982849121,0.6044921875,0.0,0.0,-14.5053482055664,0.0,0.0200505591928959,0.0,4.0,0.0,0.16666667163372,0.0,0.0,0.0,10.4795951843262,12.53,0.0949969589710236,0.192297324538231,4.0,-4.28820133209229,0.333484888076782,0.16666667163372,0.270000010728836,0.0,0.832975745201111,3.0,-3.31418037414551,0.0,0.0,0.0,13.0,0.0,0.0,0.0,-0.394129395484924,1.0,0.0,15.414,18.0,0.0,0.0,2.99156379699707,0.0,0.0,1.89384686946869
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,4.68756675720215,0.0,6.4105978012085,8.2785530090332,3.05629539489746,0.0,1.53496146202087,0.0,0.0261548198759556,7.41455078125,0.0,0.740630388259888,36.5236015319824,26.6743183135986,1.0104296207428,0.0,164.075996398926,0.571272253990173,0.0,0.280420333147049,8.0,3.1327109336853,0.0,0.0,0.448606967926025,0.31641349196434,112.938323974609,-0.69322007894516,0.5,0.0,1.0,0.0,-0.108088135719299,2.94168281555176,0.545454545454545,0.0,0.0210818517953157,0.250213623046875,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.428554028272629,0.0,0.0,0.0,0.0,0.0,397.059997558594,0.551393032073975,1.0,2.0,0.852052569389343,0.0,0.0,-2.28169989585876,0.0,0.0362780541181564,0.0,2.0,0.0,0.0,83.1457901000977,0.0,1.46000003814697,237.0,128.482925415039,0.103584006428719,4.0,5.47044944763184,12.0,2.0,0.0,12.0,7.03316450119019,0.0,6.50887584686279,12.0,6.25,0.963523209095001,0.879652798175812,0.0,0.0,0.0,0.5,5.0,0.16666667163372,2.0,12.841178894043,5.0,0.0,15.8178520202637,48.0,12.0,13.0482978820801,6.50887573964497,4.0,16.0445728302002,3.0,6.25,0.0,1.49578189849854,0.0,16.3720760345459,409.241455078125,2.0,0.70710676908493,0.0,1.29337978363037,11.6841993331909,0.0,0.25,0.965489387512207,0.990630388259888,0.0,417.469879150391,0.0,11.0,0.122053883969784,0.0,12.0,459.213470458984,24.0,0.0,392.070343017578,98.9899978637695,0.0,275.381439208984,297.049468994141,0.0,0.0,0.0,0.0,0.468659460544586,15.694483757019,0.0,16.0169982910156,-0.0817853286862373,-0.267679393291473,0.0,0.0,0.0928576365113258,39.9138679504395,0.0839372277259827,600.059936523438,11.9989995956421,0.444316953420639,56.060245513916,1.0,0.330771565437317,1.35867309570312,-2.4155,0.0,1.25230741500854,0.0,0.0,0.0,0.0,214.116821289062,1.0,2.0,0.0,6.72705125808716,330.868865966797,0.290838479995728,0.0,23.9695167541504,14.0874862670898,3.46353673934937,0.0,0.0,0.323325574398041,2.4192852973938,0.0,1.0,1.0,174.202941894531,0.209671139717102,1.17957162857056,0.0,-269.191040039062,0.48580214381218,0.136489242315292,0.571741819381714,-41.9727592468262,0.271625280380249,5.20615482330322,0.15661033987999,11.0,1.10520946979523,0.0,1.0,0.060089573264122,0.0,67.6464462280273,103.57,0.214266538619995,0.138611242175102,11.0,-104.532203674316,0.857525646686554,0.0,-2.04999995231628,3.0,0.709161520004272,4.58496236801147,-16.2988529205322,6.0,0.0,3.0,135.0,0.0,0.0,0.0,-0.386733859777451,7.0,0.0,42.283,48.0,0.0,0.0,9.56047821044922,0.0,6.0,5.57458591461182
-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%2C1H3,5.81969785690308,0.0,6.93413543701172,10.4799747467041,4.50788068771362,0.0,2.93131685256958,0.0,3.51677083969116,8.80440330505371,0.0,2.04615592956543,57.0178985595703,55.8620376586914,2.4956386089325,0.0,194.128995895386,1.13496792316437,6.0,0.731604814529419,10.0,3.1620991230011,0.0,0.0,0.273983120918274,0.328933507204056,67.3226776123047,-0.301977723836899,7.29830408096313,0.0,1.0,0.0,-0.052624337375164,6.55071020126343,0.4,0.0,0.0304290316998959,0.351813137531281,2.0,0.0,0.0,0.0,0.0,0.0,3.0,0.465815514326096,0.0,1.0,0.0,0.0,0.0,690.049987792969,0.726016879081726,6.0,1.0,0.80019861459732,6.0,0.0,-1.56359994411469,0.0,0.0416357852518559,0.0,1.0,0.0,1.0,141.441970825195,2.0,2.00999999046326,434.0,155.893997192383,0.100210189819336,1.0,8.11144733428955,17.0,1.0,0.0,13.0666666030884,7.91519832611084,0.0,7.30246925354004,9.0,5.03999996185303,0.730902850627899,0.6910440325737,0.0,0.0,0.0,0.5,5.0,0.117851130664349,3.0,27.2082462310791,5.0,0.0,17.6289024353027,66.0,13.0666666666667,16.9102878570557,7.30246913580247,3.0,20.0485763549805,1.0,5.04,0.0,1.513019323349,0.0,19.3252010345459,704.692260742188,1.0,1.38399720191956,0.0,1.67341959476471,15.0482978820801,6.0,0.125,0.365148365497589,1.74270904064178,0.0,756.7998046875,0.755928933620453,15.0,0.238134041428566,0.0,15.0,897.245544433594,30.0,0.0,812.446166992188,65.7900009155273,0.0,374.060516357422,616.867553710938,0.0,0.0,0.0,0.0,0.221764966845512,19.3361053466797,0.102062076330185,16.0168743133545,-0.105050474405289,0.0438708811998367,1.0,0.0589255653321743,-0.0698045045137405,199.520095825195,0.0187144260853529,486.482116699219,11.9989995956421,0.4875208735466,41.6048355102539,1.0,0.246241837739944,1.51012051105499,1.5084,0.0,0.142857149243355,0.0,0.0,0.0,4.0,320.45166015625,1.0,1.0,0.0,8.70517444610596,353.194213867188,0.15252660214901,1.0,32.5058937072754,18.3773365020752,4.86155271530151,0.0,0.0,0.537357211112976,3.4072904586792,0.0,0.0,0.0,120.931549072266,0.529394805431366,2.16785454750061,0.0,-133.287887573242,0.556784093379974,0.471258908510208,1.29403209686279,-23.2274990081787,0.763243794441223,2.44484496116638,0.390224277973175,15.0,1.0,0.0,0.0,0.211878970265388,0.0,53.3771553039551,65.79,0.173620998859406,0.191071271896362,15.0,-58.8310356140137,1.05020022392273,0.0,-0.563000023365021,4.0,0.847473382949829,4.90689039230347,-10.2522277832031,6.0,0.0,1.0,231.0,0.0248451996594667,0.0143443830311298,0.0,-0.387801021337509,9.0,0.0,56.8558,66.0,0.0,1.0,11.0960121154785,0.0,6.0,7.23638200759888
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,3.37694931030273,0.0,2.84711217880249,4.77246284484863,2.19858479499817,0.0,1.73736357688904,0.0,2.28918170928955,6.41464805603027,0.0,0.971404492855072,26.2705993652344,10.2541532516479,1.92535078525543,0.0,108.055997848511,0.451184451580048,6.0,0.0,4.0,4.31948900222778,0.0,0.0,0.391133964061737,0.102456383407116,169.791305541992,-0.418970137834549,1.0,0.0,0.0,0.0,-0.112292349338531,2.14913988113403,0.0,0.0,0.0,0.32166463136673,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.473623663187027,0.0,2.0,0.0,0.0,0.0,88.0400009155273,0.608866035938263,8.0,2.0,0.6521977186203,6.0,0.0,-1.00600004196167,0.0,0.08455840498209,0.0,0.0,0.0,0.0,51.9623718261719,2.0,1.46000003814697,61.0,55.6604232788086,2.81126188994563e-09,0.0,7.21645641326904,7.0,0.0,2.0,6.125,11.5607318878174,0.0,2.51999998092651,0.0,1.79999995231628,0.46042075753212,0.577350258827209,0.0,0.0,0.0,0.25,4.0,0.0,0.0,5.48168992996216,4.0,0.0,10.2689142227173,36.0,6.125,9.32892513275146,2.52,2.0,12.6848487854004,2.0,1.8,0.0,0.741581618785858,0.0,8.66073799133301,256.152801513672,2.0,0.0,0.0,1.09341299533844,4.66002702713013,6.0,0.5,0.0,1.02022004127502,0.0,272.081604003906,0.0,8.0,0.403429180383682,0.0,8.0,321.343566894531,12.0,0.0,214.64208984375,66.2399978637695,0.0,122.343696594238,70.2988433837891,0.0,0.0,0.0,0.0,0.276294201612473,7.01282787322998,0.0833333358168602,15.9959182739258,-0.232659354805946,0.204133242368698,2.0,0.16666667163372,-0.158524662256241,63.6071624755859,0.0489036701619625,312.925628662109,11.9886379241943,0.496343612670898,57.5069961547852,0.0,0.197428122162819,1.47454833984375,-0.1122,0.0,0.25,0.0,0.0,0.0,2.0,177.871078491211,0.333333343267441,0.0,0.0,3.94355487823486,190.52978515625,0.581208348274231,1.0,13.5111722946167,24.7024707794189,1.99824130535126,0.0,0.0,0.110381416976452,1.21483957767487,0.0,0.0,0.0,114.26392364502,0.108120687305927,0.628162145614624,0.0,-122.395843505859,0.504581034183502,0.0786290466785431,0.33919283747673,-32.8045272827148,0.162909939885139,1.01203596591949,0.0372678004205227,8.0,0.5,0.0,0.0,0.0,0.0,33.3804931640625,66.24,0.312512814998627,0.249284565448761,8.0,-35.7561111450195,1.34166429077709e-08,0.0,-0.90200001001358,0.0,0.418791621923447,4.0,-9.5833511352539,0.0,0.0,2.0,54.0,0.0166666675359011,0.01490711979568,0.0,-0.344640821218491,3.0,0.0,25.3616,36.0,0.0,0.0,5.98312759399414,0.0,0.0,3.78769373893738
-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%29,7.57446479797363,0.0,11.6793746948242,14.7299537658691,5.75431346893311,0.0,4.50595331192017,0.0,1.54701602458954,8.58923053741455,0.0,2.8917977809906,36.9487991333008,66.6164016723633,2.54719972610474,0.0,228.122995376587,1.75651609897614,5.0,1.01843369007111,10.0,3.37423920631409,0.0,0.0,0.434475660324097,0.456020027399063,100.764839172363,-0.656376421451569,2.10257887840271,0.0,1.0,0.0,-0.0674711540341377,5.89347696304321,0.166666666666667,0.0,0.0229262411594391,0.221331477165222,3.0,0.0,0.0,0.0,0.0,0.16666667163372,1.0,0.234466210007668,0.0,0.0,0.0,0.0,1.0,512.080017089844,0.565524339675903,14.0,1.0,0.854355871677399,5.0,1.0,-0.409000009298325,0.0,0.0448901131749153,0.0,1.0,0.0,1.0,131.607223510742,2.0,1.57000005245209,580.0,198.823287963867,0.0341738574206829,2.0,10.4467000961304,20.0,2.0,0.0,13.4320983886719,5.3073525428772,0.0,5.76000022888184,2.0,3.48444437980652,0.718573987483978,1.39516818523407,0.0,0.0,0.0,0.5,6.0,0.284517794847488,1.0,36.9110641479492,5.0,0.0,21.5378284454346,86.0,13.4320987654321,21.4603080749512,5.76,4.0,30.784797668457,1.0,3.48444444444444,0.0,2.72668361663818,0.0,25.3413372039795,770.659240722656,1.0,0.822267234325409,0.0,3.53570580482483,19.5431289672852,5.0,0.333333343267441,1.15470051765442,3.72042369842529,0.0,879.804382324219,1.33748066425323,18.0,0.172926530241966,0.0,17.0,1178.69421386719,27.0,0.0,882.791687011719,107.150001525879,0.0,381.642852783203,707.06787109375,0.0,0.0,0.214076176285744,0.0,0.448953568935394,17.4040699005127,0.411866188049316,15.9992933273315,-0.234938621520996,-0.0896420702338219,2.0,0.523541152477264,0.213913664221764,63.2188835144043,-0.0499969944357872,728.788879394531,11.9962682723999,0.45077183842659,54.2039375305176,2.0,0.344674706459045,1.31062495708466,1.0365,0.0,0.550321221351624,0.793700516223907,0.0,0.0,2.0,272.813293457031,1.0,1.0,0.0,8.97732067108154,412.147857666016,0.208879008889198,2.0,30.115930557251,21.6553344726562,4.88540649414062,0.0,1.0,0.635553658008575,3.5379114151001,0.0,1.0,0.0,209.59440612793,0.745633065700531,2.12078309059143,0.0,-316.641052246094,0.625386834144592,0.56187242269516,1.37161183357239,-32.5486030578613,0.666770100593567,0.167281001806259,0.272777885198593,18.0,1.55034387111664,0.0,1.0,0.140730574727058,0.0,101.109954833984,107.15,0.278264135122299,0.155670285224915,18.0,-152.750076293945,0.503379344940186,0.0,2.05599999427795,0.0,0.791121006011963,5.08746290206909,-15.701696395874,3.0,0.0748455226421356,1.0,280.0,0.112196035683155,0.0852115377783775,1.0,-0.354974895715714,9.0,0.0,56.3272,86.0,0.0,0.0,12.4138488769531,0.0,3.0,8.05855083465576
-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%2C1H3,8.34716320037842,1.0,10.4633827209473,15.8752384185791,6.58003330230713,0.0,5.06657266616821,0.0,0.296808838844299,10.4890012741089,0.0,4.03001117706299,98.2973022460938,154.149017333984,3.15268087387085,0.0,281.656992912292,2.12191319465637,12.0,1.40283596515656,12.0,5.62158155441284,0.0,0.0,0.337207525968552,0.497566133737564,8.26592254638672,-0.483465671539307,19.996166229248,0.0,1.0,0.0,-0.0352598987519741,11.8647785186768,0.363636363636364,0.0,0.0912870913743973,0.239826425909996,11.0,0.0,0.0,0.0,0.0,0.0,1.0,0.356361329555511,0.0,0.0,0.0,0.0,0.0,1516.03002929688,0.662792444229126,7.0,0.0,0.950267612934113,12.0,0.0,2.8150999546051,0.0,0.0355155877768993,0.0,1.0,0.0,1.0,240.084136962891,0.0,3.10999989509583,1046.0,344.216613769531,0.142308115959167,5.0,12.8648548126221,26.0,0.0,0.0,17.3553714752197,1.31135702133179,0.0,9.90397834777832,9.0,6.328125,0.637986958026886,0.810617208480835,0.0,0.0,0.0,0.5,1.0,0.117851130664349,4.0,63.748779296875,1.0,0.0,29.8472099304199,98.0,17.3553719008264,25.1144771575928,9.9039780521262,1.0,30.6127548217773,1.0,6.328125,0.0,1.83813297748566,0.0,30.3243846893311,1308.46594238281,1.0,2.95595955848694,0.0,2.53463435173035,28.3983058929443,12.0,0.0,1.19055080413818,3.28742074966431,0.0,1435.625,0.0,22.0,0.198591083288193,0.0,21.0,1773.15185546875,43.0,0.0,1732.89318847656,12.4700002670288,0.0,593.590576171875,1542.24584960938,0.0,1.0,0.0,0.0,0.291793048381805,28.3665542602539,0.20412415266037,34.9688529968262,-0.149667173624039,-0.101993225514889,2.0,0.144337564706802,0.203186631202698,195.95539855957,-0.0878813937306404,862.901672363281,11.8500003814697,0.448293387889862,42.5966873168945,0.0,0.24432560801506,1.28175628185272,2.7778,1.0,0.0,0.0,0.0,0.0,10.0,398.905944824219,1.0,0.0,0.0,13.1686353683472,571.924743652344,0.0137340426445007,0.0,50.4314460754395,21.3752861022949,7.84575653076172,0.0,0.0,1.02442514896393,5.4960994720459,0.0,0.0,0.0,202.950546264648,1.22328150272369,3.62700366973877,0.0,-290.976959228516,0.477101534605026,1.46049082279205,2.43783378601074,-21.221399307251,1.68254327774048,7.92478799819946,0.754867374897003,22.0,0.793700516223907,0.0,1.0,0.424824833869934,0.0,122.147109985352,13.67,0.0910941958427429,0.0527256280183792,22.0,-175.126373291016,2.25917530059814,0.0,3.43700003623962,3.0,0.9862659573555,5.39231729507446,-12.7722368240356,8.0,0.0,0.0,406.0,0.0641500279307365,0.0357750318944454,0.0,-0.343921095132828,11.0,0.0,90.2287,98.0,0.0,1.0,14.9160032272339,0.0,8.0,10.2920246124268
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,5.58542203903198,0.0,6.61915874481201,9.916259765625,4.43265295028687,0.0,3.42303419113159,0.0,0.259607762098312,8.37819194793701,0.0,2.70790815353394,60.5670013427734,51.2524337768555,2.04451584815979,0.0,172.14599609375,1.28445708751678,12.0,0.870790839195251,9.0,6.50909948348999,0.0,0.0,0.42809134721756,0.149071201682091,0.0,-0.343044847249985,12.7378730773926,0.0,0.0,0.0,-0.0329601764678955,7.16293048858643,0.133333333333333,0.0,0.0,0.187132000923157,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.461156249046326,0.0,0.0,0.0,0.0,0.0,443.019989013672,0.57190865278244,14.0,0.0,0.458290785551071,12.0,0.0,1.9132000207901,0.0,0.0361512824892998,0.0,0.0,0.0,0.0,106.171226501465,0.0,2.55999994277954,343.0,85.0787887573242,0.126316323876381,0.0,6.711256980896,15.0,0.0,0.0,10.5155553817749,4.02338933944702,0.0,5.77777767181396,2.0,3.59183669090271,0.308188676834106,0.40824830532074,0.0,0.0,0.0,0.444444447755814,2.0,0.0,0.0,24.3849678039551,2.0,0.0,14.7199764251709,66.0,10.5155555555556,15.6923589706421,5.77777777777778,2.0,18.9971122741699,0.0,3.59183673469388,0.0,0.866025388240814,0.0,16.3294811248779,724.2197265625,0.0,0.0,0.0,1.18728744983673,10.9971113204956,12.0,1.0,0.0,1.33742988109589,0.0,789.3232421875,0.0,15.0,0.206178113818169,0.0,14.0,946.122192382812,24.0,0.0,786.245300292969,24.7199993133545,0.0,430.863861083984,535.936096191406,0.0,0.0,0.0,0.0,0.0671116709709167,12.2520704269409,0.20412415266037,14.0040864944458,0.000355407071765512,-0.0415356457233429,2.0,0.144337564706802,-0.00281815812923014,61.965690612793,0.00767384842038155,345.266571044922,11.8500003814697,0.52359664440155,29.7776298522949,2.0,0.250629156827927,1.65823817253113,4.102,0.0,0.0,0.0,0.0,0.0,10.0,246.414779663086,0.800000011920929,0.0,0.0,7.66792964935303,197.4609375,0.0,0.0,29.9879302978516,15.5762815475464,4.46858072280884,0.0,0.0,0.238799259066582,2.871098279953,0.0,0.0,0.0,184.449096679688,0.259384572505951,1.79332733154297,0.0,-147.805633544922,0.673485219478607,0.236179545521736,1.10479164123535,-14.2013492584229,0.694594323635101,3.66033434867859,0.21729202568531,15.0,0.333333343267441,0.0,0.0,0.114548899233341,0.0,79.4724502563477,24.72,0.103722363710403,0.10720743983984,15.0,-63.6841049194336,1.25258553028107,0.0,2.79999995231628,0.0,1.0,4.80735492706299,-6.11884832382202,2.0,0.0,0.0,212.0,0.0641500279307365,0.0286887660622597,0.0,-0.197743594646454,8.0,0.0,57.06,66.0,0.0,0.0,9.63998222351074,0.0,2.0,6.94948959350586
-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,7.87344455718994,0.0,7.85634565353394,10.5199661254883,7.26514530181885,0.0,4.9864706993103,0.0,0.636150419712067,11.9678392410278,0.0,3.66940259933472,87.7686004638672,46.9582099914551,1.4808577299118,0.0,356.849990844727,2.53572559356689,12.0,1.55219924449921,9.0,6.86943340301514,0.0,0.0,0.732493877410889,1.03861105442047,0.0,-0.681506037712097,2.40685200691223,0.0,0.0,0.0,-0.0840380042791367,12.0374526977539,0.0526315789473684,0.0,0.448956191539764,0.137276440858841,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.525995433330536,0.0,0.0,0.0,0.0,0.0,223.059997558594,0.267506122589111,12.0,0.0,0.248885422945023,12.0,0.0,4.62779998779297,0.0,0.0206361617892981,0.0,0.0,0.0,0.0,82.1415710449219,0.0,2.11999988555908,569.0,76.4238128662109,0.112430289387703,0.0,6.33662700653076,32.0,0.0,0.0,14.4099721908569,8.94734477996826,0.0,5.55102062225342,0.0,2.65927982330322,0.752074420452118,1.51337039470673,0.0,0.0,0.0,0.444444447755814,0.0,0.707078158855438,0.0,22.6778259277344,0.0,0.0,64.2765197753906,94.0,14.409972299169,30.7104244232178,5.55102040816327,0.0,51.4208488464355,0.0,2.65927977839335,0.0,4.41393709182739,0.0,90.1753387451172,1673.72607421875,0.0,0.0,0.0,6.14398670196533,62.8463554382324,12.0,0.0,0.0,8.66603755950928,0.0,1970.56506347656,0.0,19.0,0.140766397118568,0.0,18.0,2789.22241210938,22.0,0.0,2886.52734375,0.0,0.0,554.1337890625,2137.94921875,0.0,6.0,0.0,0.0,0.174161672592163,6.8928279876709,0.111111111938953,34.9739570617676,-0.0236948952078819,-0.0874064490199089,8.0,0.397483348846436,0.019843515008688,-257.665405273438,0.0243219211697578,515.561340332031,11.9985237121582,0.524643421173096,58.003490447998,0.0,0.310102492570877,1.55611431598663,7.274,6.0,0.0,0.0,0.0,0.0,4.0,148.234176635742,0.800000011920929,0.0,0.0,13.1127614974976,137.915817260742,0.0,0.0,36.8671722412109,11.4351940155029,6.97304725646973,0.0,0.0,2.91528964042664,5.77207946777344,0.0,0.0,0.0,405.899597167969,3.50480699539185,4.94773864746094,0.0,-377.6455078125,0.505475461483002,4.28313064575195,2.74230694770813,-46.5682983398438,1.6879974603653,21.4165325164795,1.07222962379456,19.0,11.2405834197998,0.0,0.0,0.588896930217743,0.0,224.92268371582,0.0,0.150863498449326,0.131352126598358,19.0,-209.266143798828,1.18276286125183,0.0,4.84800004959106,0.0,1.0,5.16992521286011,-25.8050670623779,1.0,0.0,0.0,256.0,0.0416666679084301,0.162570014595985,0.0,-0.170723974704742,8.0,0.0,81.938,94.0,0.0,2.0,13.447229385376,0.0,1.0,8.43042850494385
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,1.70710682868958,0.0,3.67341160774231,4.81549835205078,0.95710676908493,0.0,0.5,0.0,0.346219509840012,7.25531339645386,0.0,0.25,30.9741992950439,10.3849353790283,0.750121116638184,0.0,118.949996948242,0.0,0.0,0.0,5.0,5.28791189193726,0.0,0.0,0.550990402698517,0.0,0.0,-0.259097546339035,3.96540641784668,0.0,0.0,0.0,-0.0874143466353416,0.0,0.4,0.0,0.0,0.359306991100311,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.412568718194962,0.0,0.0,0.0,0.0,0.0,91.0199966430664,0.449009627103806,2.0,0.0,0.211142137646675,0.0,0.0,1.97959995269775,0.0,0.0252279248088598,0.0,0.0,0.0,0.0,40.2294654846191,0.0,1.67999994754791,35.0,18.9174919128418,0.0813966244459152,2.0,2.26032114028931,3.0,0.0,0.0,6.0,26.5131645202637,0.0,5.0,6.0,5.33333349227905,0.693940103054047,0.0,0.0,0.0,0.0,0.400000005960464,0.0,0.0,2.0,4.48937511444092,0.0,0.0,21.4255065917969,18.0,6.0,8.90347480773926,5.0,0.0,7.90347480773926,0.0,5.33333333333333,0.0,0.0,0.0,6.90347480773926,264.469085693359,0.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,232.870346069336,0.0,5.0,0.155772283673286,0.0,6.0,181.012573242188,12.0,0.0,128.393676757812,0.0,0.0,299.325897216797,76.0479736328125,0.0,2.0,0.0,0.0,0.0981695801019669,7.39924192428589,0.0,34.9701538085938,-0.0503204874694347,-3.27980269503314e-05,0.0,0.0,0.0264205373823643,-30.5254821777344,-0.0490519925951958,140.754913330078,11.9985990524292,0.49421289563179,33.7167510986328,0.0,0.322123318910599,1.51857674121857,2.0202,2.0,0.0,0.0,0.0,0.0,0.0,134.400207519531,0.666666686534882,0.0,0.0,4.83670091629028,63.2003135681152,0.0,0.0,15.4007577896118,7.55137157440186,2.7533974647522,0.0,0.0,0.0,1.39722466468811,0.0,0.0,0.0,164.925689697266,0.0,0.701189160346985,0.0,-77.5546035766602,0.61179506778717,0.0,0.377964466810226,-26.1653804779053,0.214285716414452,3.91881608963013,0.0,5.0,0.0,0.0,0.0,0.0,0.0,49.3665351867676,0.0,0.110591277480125,0.142974570393562,5.0,-23.2141036987305,0.391965299844742,0.0,1.94000005722046,4.0,1.0,3.58496260643005,-7.83197593688965,2.0,0.0,0.0,38.0,0.0,0.0,2.0,-0.212266653776169,4.0,0.0,30.58,18.0,0.0,0.0,4.8284273147583,0.0,2.0,2.91421365737915
-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%29,7.23468542098999,0.0,5.57905721664429,9.71757316589355,6.5051121711731,0.0,5.64928913116455,0.0,3.77671027183533,11.0772953033447,0.0,4.66413497924805,65.9133987426758,55.7037734985352,2.9645311832428,0.0,198.163995742798,3.25181150436401,6.0,2.19213104248047,7.0,5.97975826263428,0.0,0.0,0.256255030632019,0.753454327583313,41.2334022521973,-0.307342976331711,3.96540641784668,0.0,2.0,0.0,-0.0354526117444038,8.77423095703125,0.0,1.0,0.217503532767296,0.244077041745186,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.256307512521744,0.0,0.0,0.0,0.0,0.0,985.030029296875,0.743744969367981,7.0,0.0,0.89202070236206,15.0,0.0,-0.196799993515015,0.0,0.0440715551376343,0.0,4.0,0.0,0.0,146.316009521484,1.0,2.55999994277954,380.0,175.486114501953,0.120810464024544,2.0,8.67014217376709,28.0,0.0,0.0,11.1111106872559,5.97377824783325,0.0,4.03292179107666,0.0,1.67521369457245,0.672187089920044,1.21379792690277,0.0,0.0,0.0,0.428571432828903,1.0,0.451980829238892,0.0,26.5693302154541,1.0,0.0,17.079963684082,90.0,11.1111111111111,18.8309268951416,4.03292181069959,3.0,28.6894702911377,3.0,1.67521367521368,0.200000002980232,3.29127097129822,0.0,29.8280372619629,1230.45788574219,3.0,1.53652906417847,0.0,5.60223436355591,24.7170867919922,6.0,0.25,5.373779296875,8.64026355743408,0.0,1498.69592285156,0.0,18.0,0.305069118738174,0.0,16.0,2247.361328125,33.0,0.0,2175.35107421875,,0.0,402.307739257812,1634.92407226562,0.0,0.0,0.078567422926426,0.0,0.133231282234192,19.9045181274414,0.33052721619606,14.0050935745239,-0.0559592358767986,0.00576782831922174,2.0,0.722711324691772,-0.0591857060790062,216.22184753418,0.0498686246573925,531.967163085938,11.8999996185303,0.513804256916046,35.2722396850586,0.0,0.180590331554413,1.22687637805939,2.7455,0.0,0.0,0.0,0.0,0.0,4.0,329.881500244141,0.75,0.0,0.0,9.61880207061768,395.647888183594,0.0929640978574753,2.0,37.5154800415039,19.5475482940674,5.88675117492676,0.0,0.0,1.81319415569305,4.91851806640625,0.70710676908493,1.0,2.0,113.659645080566,2.75430274009705,3.9448356628418,0.0,-136.319259643555,0.45676451921463,3.79187703132629,3.04431939125061,-15.7246923446655,2.26565742492676,0.0387302413582802,1.29986035823822,18.0,10.8793230056763,0.0,0.0,0.719668924808502,0.0,50.4127311706543,55.43,0.0992720574140549,0.156769096851349,18.0,-60.4631996154785,1.17398452758789,0.0,1.24699997901917,0.0,0.907035887241364,5.0,-6.97454786300659,0.0,0.0416666679084301,3.0,193.0,0.151780605316162,0.310428500175476,0.0,-0.292918741703033,6.0,0.0,65.4841,90.0,0.0,1.0,11.2840929031372,2.0,0.0,7.68154048919678
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,4.02262210845947,0.0,3.02207016944885,5.61821746826172,2.41421365737915,0.0,2.34933519363403,0.0,5.39718437194824,7.61092185974121,0.0,0.98559856414795,26.099100112915,13.8161115646362,2.56197214126587,0.0,120.074998855591,0.696923434734344,0.0,0.0,4.0,5.31381273269653,1.0,0.0,0.429888159036636,0.1875,155.714996337891,-0.626768469810486,0.0,0.0,0.0,0.0,-0.113665066659451,0.0,0.0,3.0,0.0,0.190814688801765,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.488786935806274,0.0,0.0,0.0,0.0,0.0,153.059997558594,0.570111870765686,9.0,0.0,0.831211864948273,6.0,0.0,0.125400006771088,0.0,0.0945341736078262,0.0,0.0,0.0,0.0,74.8014526367188,0.0,1.12999999523163,84.0,109.059043884277,0.00608292082324624,0.0,12.4033441543579,9.0,0.0,0.0,7.11111116409302,10.3182401657104,0.0,2.72222232818604,0.0,2.0,0.566714465618134,0.866025388240814,0.0,0.0,0.0,0.25,3.0,0.0,0.0,7.9332947731018,3.0,0.0,11.1599283218384,42.0,7.11111111111111,10.4956674575806,2.72222222222222,6.0,15.2398920059204,6.0,2.0,0.0,1.0,0.0,10.4956674575806,408.964691162109,6.0,0.0,0.0,1.99578189849854,8.15992832183838,0.0,1.5,0.0,1.74740028381348,0.0,444.217102050781,0.0,9.0,0.456011563539505,0.0,9.0,554.723510742188,15.0,0.0,399.012634277344,107.639999389648,0.0,206.507125854492,196.642059326172,0.0,0.0,0.0,0.0,0.224194183945656,8.53924179077148,0.0680413842201233,14.0099649429321,-0.219010308384895,0.25616443157196,0.0,0.20412415266037,-0.228743344545364,50.7921257019043,0.0794921293854713,528.112731933594,11.9947319030762,0.492392867803574,75.4143753051758,0.0,0.153429135680199,1.45854306221008,-1.8906,0.0,0.0,0.0,0.0,0.0,0.0,206.507125854492,0.333333343267441,0.0,0.0,4.5,301.083312988281,0.429888159036636,1.0,15.8807582855225,34.2423706054688,2.25,0.75,0.0,0.1875,1.5,3.57165241241455,3.0,3.0,155.714996337891,0.234375,0.75,0.0,-227.029403686523,0.477363288402557,0.1640625,0.46875,-41.1720008850098,0.1875,0.0157251600176096,0.0703125,9.0,1.5,0.0,0.0,0.0,0.0,56.4034194946289,118.92,0.183416426181793,0.129911124706268,9.0,-82.2350769042969,0.0341751724481583,0.0,1.6710000038147,0.0,0.570111870765686,4.16992521286011,-14.9134101867676,0.0,0.0,6.0,63.0,0.015625,0.0234375,0.0,-0.279204040765762,3.0,0.0,27.0582,42.0,0.0,0.0,6.85337114334106,0.0,0.0,4.18154048919678
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.70710676908493,0.0,1.42354691028595,2.19112801551819,0.0,0.0,0.0,0.0,10.9439945220947,7.02517175674438,0.0,0.0,17.5953998565674,3.28381586074829,0.767581105232239,0.0,103.925998687744,0.0,0.0,0.0,2.0,5.45749759674072,0.0,0.0,0.484594643115997,0.0,0.0,-0.0945650860667229,0.0,0.0,0.0,0.0,-0.0483303628861904,0.0,0.0,0.0,0.0,0.561984598636627,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.426243305206299,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.515405356884003,2.0,0.0,0.10057757794857,0.0,0.0,1.08599996566772,0.0,0.0229664724320173,0.0,0.0,0.0,0.0,55.3775444030762,2.0,1.57000005245209,4.0,10.8065214157104,4.61328808487593e-10,0.0,2.46762442588806,0.0,0.0,0.0,3.0,52.6127510070801,0.0,2.0,3.0,0.0,0.793355107307434,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.0926878452301,0.0,0.0,46.2580909729004,6.0,3.0,7.65267562866211,2.0,0.0,6.65267562866211,0.0,0.0,0.0,0.0,0.0,0.0,114.287864685059,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,79.9560928344727,0.0,2.0,0.35031321644783,0.0,3.0,32.428466796875,6.0,0.0,0.0,0.0,0.0,327.787506103516,0.0,0.0,0.0,0.0,0.0,0.0164902284741402,4.56962108612061,0.0,78.9185180664062,-0.00670298840850592,-0.00154212629422545,0.0,0.0,0.0,10.0993700027466,0.0,63.9653244018555,11.9989070892334,0.534444212913513,23.370210647583,0.0,0.237265080213547,1.52609634399414,1.5248,1.0,0.0,0.0,0.0,0.0,0.0,168.943435668945,1.0,0.0,0.0,3.24841809272766,32.9680709838867,0.0,0.0,8.57037925720215,7.52812242507935,1.5421416759491,0.0,0.0,0.0,0.801783740520477,0.0,0.0,0.0,158.844055175781,0.0,0.0,0.0,-30.9972534179688,0.565408766269684,0.0,0.0,-15.8420886993408,0.0,1.17939603328705,0.0,2.0,0.0,0.0,0.0,0.0,0.0,52.0670967102051,0.0,0.0745517313480377,0.394191086292267,2.0,-10.16051197052,1.01083053039019e-09,0.0,1.72500002384186,2.0,1.0,2.58496260643005,-5.19283866882324,0.0,0.0,0.0,6.0,0.0,0.0,1.0,-0.175355419516563,1.0,1.0,19.124,6.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.70710676908493,0.0,1.37340795993805,2.08433222770691,0.0,0.0,0.0,0.0,10.6474771499634,5.86817216873169,0.0,0.0,14.7774000167847,3.06072163581848,0.710924386978149,0.0,59.4749984741211,0.0,0.0,0.0,2.0,4.77382135391235,0.0,0.0,0.467771142721176,0.0,0.0,-0.103349409997463,0.0,0.0,0.0,0.0,-0.0530903302133083,0.0,0.0,0.0,0.0,0.631549954414368,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.599945545196533,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.532228827476501,2.0,0.0,0.117590703070164,0.0,0.0,1.00199997425079,0.0,0.0275636222213507,0.0,0.0,0.0,0.0,55.83447265625,2.0,1.57000005245209,4.0,12.3360748291016,7.51464002135549e-10,0.0,2.89161396026611,0.0,0.0,0.0,3.0,52.8239517211914,0.0,2.0,3.0,0.0,0.716221928596497,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.976389229297638,0.0,0.0,10.7127532958984,6.0,3.0,3.95173740386963,2.0,0.0,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,81.0053176879883,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,56.6020469665527,0.0,2.0,0.341080158948898,0.0,3.0,23.3460159301758,6.0,0.0,0.0,0.0,0.0,323.893341064453,0.0,0.0,1.0,0.0,0.0,0.0278811901807785,3.69962096214294,0.0,34.9693794250488,-0.0112892696633935,-0.00265132472850382,0.0,0.0,0.0,20.877420425415,0.0,71.5610275268555,11.998706817627,0.567940950393677,26.1232776641846,0.0,0.244189888238907,1.80233669281006,1.3687,1.0,0.0,0.0,0.0,0.0,0.0,172.385375976562,1.0,0.0,0.0,2.41835045814514,38.0868453979492,0.0,0.0,7.70037889480591,8.92767333984375,1.06290197372437,0.0,0.0,0.0,0.462910056114197,0.0,0.0,0.0,151.507949829102,0.0,0.0,0.0,-33.4741859436035,0.634450256824493,0.0,0.0,-17.1956043243408,0.0,1.00400400161743,0.0,2.0,0.0,0.0,0.0,0.0,0.0,49.0724143981934,0.0,0.0834903791546822,0.369666755199432,2.0,-10.8420648574829,1.56630075576203e-09,0.0,1.54900002479553,2.0,1.0,2.58496260643005,-5.56954145431519,0.0,0.0,0.0,6.0,0.0,0.0,1.0,-0.193793177604675,1.0,0.0,16.05,6.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,2.12132024765015,,2.02869009971619,4.05732154846191,1.5,,1.06066012382507,0.0,5.40515375137329,6.39342927932739,0.0,0.75,30.9557991027832,8.17278575897217,2.02863144874573,,72.0659980773926,0.0,6.0,0.0,3.0,6.09337520599365,0.0,0.0,0.352536886930466,0.0,0.0,-0.130632162094116,9.1254653930664,0.0,0.0,0.0,-0.021772027015686,0.0,0.0,,0.0,0.16666667163372,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.58770215511322,,,0.0,0.0,,114.0,0.647463142871857,6.0,,0.239916756749153,6.0,,1.40339994430542,,0.0399861261248589,,0.0,0.0,,43.451343536377,0.0,2.11999988555908,27.0,16.1008472442627,1.68189420723941e-10,0.0,2.68347454071045,3.0,,0.0,4.16666650772095,2.26430296897888,0.0,2.22222232818604,0.0,1.33333337306976,0.282414197921753,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,4.11546468734741,0.0,0.0,6.0,24.0,4.16666666666667,6.0,2.22222222222222,0.0,6.0,0.0,1.33333333333333,0.0,0.0,0.0,3.0,233.878387451172,0.0,0.0,,0.0,0.0,6.0,0.0,0.0,0.0,0.0,233.878387451172,0.0,6.0,0.499992787837982,0.0,6.0,233.878387451172,12.0,,116.939193725586,0.0,0.0,259.056243896484,0.0,0.0,,0.0,0.0,0.0,6.559241771698,0.125,12.1500539779663,0.0,0.0,0.0,0.0,0.0,76.4024887084961,0.0,95.9930114746094,11.8500003814697,0.523446261882782,15.9988355636597,,0.125005409121513,1.63460409641266,1.6866,0.0,0.0,0.0,0.0,,6.0,167.729370117188,0.0,0.0,,3.46410155296326,62.1519355773926,0.0,0.0,14.5607576370239,10.3586559295654,2.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,,91.3268814086914,0.0,0.666666686534882,0.0,-33.8410758972168,0.523455679416656,0.0,0.38490018248558,-5.64017963409424,0.222222223877907,1.96953153610229,0.0,6.0,0.0,0.0,0.0,0.0,0.0,23.6588001251221,0.0,0.0882962495088577,0.16666667163372,6.0,-8.76674270629883,6.82398582085852e-10,0.0,2.08200001716614,0.0,1.0,3.58496260643005,-1.46112382411957,0.0,0.0,0.0,36.0,0.0370370373129845,0.0,0.0,-0.211758151650429,2.0,,26.442,24.0,,0.0,4.24264049530029,0.0,0.0,3.0
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,3.42830395698547,1.0,1.53637421131134,3.94486951828003,2.55574822425842,0.0,0.866025388240814,1.0,13.8800716400146,7.74800300598145,0.0,0.288675129413605,24.6285991668701,11.2449426651001,1.38023900985718,0.0,92.0529975891113,0.0,0.0,0.0,3.0,3.86969661712646,0.0,1.0,0.301773428916931,0.998773455619812,117.259971618652,-0.203966572880745,0.0,0.176776692271233,2.0,0.0,-0.0766196697950363,0.5,0.0,0.0,0.100592233240604,0.464630216360092,0.0,0.0,1.0,0.0294627826660872,0.0,0.0,0.0,0.322020828723907,0.0,0.0,0.0,0.0,0.0,183.020004272461,0.698226571083069,3.0,0.0,0.471926510334015,0.0,0.0,0.834699988365173,0.0,0.0496071130037308,0.0,0.0,0.0,0.0,68.5023803710938,1.0,1.78999996185303,40.0,46.3002853393555,0.260656625032425,3.0,4.86690902709961,5.0,1.0,0.0,5.14285707473755,14.7935333251953,0.0,1.23966944217682,0.0,0.666666686534882,0.693903207778931,1.2546010017395,0.0,0.0,0.20412415266037,0.333333343267441,2.0,0.492799282073975,1.0,5.11958980560303,2.0,0.144337564706802,8.54893779754639,36.0,5.14285714285714,7.99627590179443,1.2396694214876,2.0,10.4386529922485,0.0,0.666666666666667,0.5,2.42532134056091,0.0,6.66045999526978,239.955505371094,0.0,1.0,0.0,1.35882472991943,0.0,0.0,0.0,1.0,0.288675129413605,0.0,266.517852783203,0.0,7.0,0.349882036447525,2.0,7.0,297.67236328125,15.0,0.0,127.645317077637,26.2999992370605,0.0,195.963745117188,0.0,0.144337564706802,0.0,0.433012694120407,0.0,0.272739320993423,11.6196556091309,0.433012694120407,16.0060234069824,-0.153966680169106,0.0748017728328705,0.0,0.144337564706802,-0.0572047531604767,124.178527832031,0.0,211.705749511719,11.9887399673462,0.471115916967392,39.5372200012207,0.0,0.0420959964394569,1.42941701412201,0.5694,0.0,0.0,0.5,2.0,0.0,0.0,218.701126098633,0.5,0.0,0.0,4.52360343933105,147.818572998047,0.374364912509918,1.0,15.7383441925049,15.5381240844727,2.30047678947449,0.0,0.0,0.923733294010162,2.46001601219177,0.0,1.0,0.0,94.5225982666016,0.478695034980774,1.11669290065765,0.0,-63.8871688842773,0.636280298233032,0.0589255653321743,0.347600698471069,-23.9990978240967,0.0589255653321743,0.696724116802216,0.0,7.0,0.0,0.0,0.0,0.0,1.0,29.6067180633545,26.3,0.34212663769722,0.398696184158325,7.0,-20.0109767913818,1.0282564163208,0.0721687823534012,0.354999989271164,0.0,0.625635087490082,3.80735492706299,-7.51708650588989,0.0,0.173800349235535,0.0,35.0,0.131094351410866,0.0294627826660872,0.0,-0.337751090526581,2.0,0.0,24.74,36.0,0.0,0.0,5.49156379699707,0.0,0.0,3.12782716751099
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,3.69249796867371,0.0,4.05241441726685,6.59956884384155,2.0790114402771,0.0,1.56355690956116,0.0,2.75242900848389,7.44613599777222,0.0,0.891010880470276,37.2195014953613,24.4239139556885,1.64387619495392,0.0,136.065997123718,0.235702261328697,0.0,0.0,6.0,3.28509926795959,0.0,0.0,0.305435866117477,0.28257417678833,103.433082580566,-0.339485943317413,1.65096366405487,0.0,1.0,0.0,-0.0827323645353317,1.31037068367004,0.555555555555556,0.0,0.0,0.354784846305847,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.54112321138382,0.0,0.0,0.0,0.0,0.0,351.049987792969,0.694564163684845,3.0,2.0,0.771994411945343,0.0,0.0,-0.998700022697449,0.0,0.047697763890028,0.0,1.0,0.0,1.0,93.9762115478516,0.0,1.46000003814697,134.0,104.45272064209,0.136869296431541,4.0,6.45362329483032,9.0,1.0,0.0,10.0,11.9023580551147,0.0,5.76000022888184,10.0,5.53086423873901,0.524158954620361,0.61237245798111,0.0,0.0,0.0,0.5,5.0,0.0,3.0,11.8070039749146,5.0,0.0,13.0433835983276,38.0,10.0,10.910008430481,5.76,3.0,12.2144832611084,2.0,5.53086419753086,0.0,0.702015101909637,0.0,11.2696714401245,336.996612548828,2.0,0.877205312252045,0.0,1.05889523029327,11.6014852523804,0.0,0.0,1.0,1.03240871429443,0.0,339.507019042969,1.0,9.0,0.249088421463966,0.0,10.0,363.764099121094,22.0,,302.818725585938,73.129997253418,0.0,264.401702880859,248.818557739258,0.0,0.0,0.0,0.0,0.240894138813019,14.7364835739136,0.0,16.0169315338135,-0.0702354088425636,-0.0694987028837204,0.0,0.0,0.0811028182506561,143.134918212891,-0.0802550092339516,408.841156005859,11.9989995956421,0.450738191604614,47.9767379760742,1.0,0.210531711578369,1.59331595897675,-0.6571,0.0,0.56462162733078,0.0,0.0,0.0,0.0,255.484848022461,1.0,2.0,0.0,5.89577341079712,283.966400146484,0.281194418668747,0.0,21.4075164794922,17.5448970794678,3.07505488395691,0.0,0.0,0.250920206308365,2.06690835952759,0.0,0.0,0.0,112.34992980957,0.302690118551254,0.948556900024414,0.0,-124.874740600586,0.601454615592957,0.205912604928017,0.585876286029816,-30.4318408966064,0.239434629678726,0.99740171432495,0.0590822473168373,9.0,0.0,0.0,0.0,0.0,0.0,41.3262138366699,73.13,0.173864006996155,0.189088404178619,9.0,-45.9332733154297,0.903278350830078,0.0,-1.23300004005432,3.0,0.718805611133575,4.32192802429199,-11.1938896179199,5.0,0.0,2.0,81.0,0.0,0.0,0.0,-0.394651591777802,5.0,,36.1346,38.0,0.0,0.0,7.98312759399414,0.0,5.0,4.70190715789795
-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%2C1-4H3,11.2200775146484,2.0,,,9.62755584716797,0.0,8.69066524505615,0.0,,11.7661056518555,0.0,7.78535461425781,46.9622001647949,,,0.0,302.223992347717,5.75079965591431,12.0,4.37420654296875,10.0,5.28758859634399,0.0,1.0,,1.33647608757019,,,5.80259275436401,0.117851130664349,4.0,0.0,,17.2723503112793,0.037037037037037,0.0,0.168203353881836,,3.0,0.0,1.65523326396942,0.0,0.0,0.0,9.0,,0.0,0.0,0.0,0.0,0.0,1564.0400390625,,19.0,0.0,,16.0,0.0,0.70770001411438,0.0,,0.0,0.0,0.0,1.0,,0.0,3.22000002861023,1141.0,,,2.0,,48.0,1.0,0.0,17.4156379699707,,0.0,6.3106575012207,2.0,2.82333326339722,,2.55581068992615,0.0,0.25,0.25,0.5,3.0,0.546985328197479,0.0,,4.0,0.0,26.6833953857422,138.0,17.4156378600823,29.1590156555176,6.31065759637188,2.0,45.6535682678223,0.0,2.82333333333333,1.08364999294281,5.20828104019165,0.0,52.3180313110352,1921.11511230469,0.0,5.30222702026367,0.0,9.3944845199585,53.0325355529785,12.0,0.0,7.42786931991577,15.2365789413452,0.0,2375.25170898438,0.0,27.0,,1.63299322128296,24.0,3673.05615234375,43.0,0.0,4102.3662109375,38.7700004577637,0.0,,3681.16674804688,0.0,0.0,0.0,0.0,0.557066082954407,27.5409336090088,0.224656850099564,15.9969310760498,-0.210522040724754,-0.0990970209240913,7.0,0.607585906982422,-0.232138082385063,,0.530371069908142,,11.9932918548584,,,0.0,,,3.8845,0.0,0.0,0.40824830532074,0.0,0.0,5.0,,1.0,0.0,0.0,14.2134103775024,,,2.0,51.3750686645508,,7.93455600738525,0.0,0.0,2.07414174079895,6.65838050842285,0.0,1.0,0.0,,3.05118560791016,4.58276700973511,0.0,,,4.04992532730103,3.42604804039001,,2.55961799621582,0.500839293003082,1.5995512008667,27.0,13.1870088577271,0.0,0.0,1.04295885562897,1.85250663757324,,40.46,0.154548421502113,,27.0,,,0.0,3.75,0.0,,5.58496236801147,,1.0,0.0,0.0,399.0,0.0768057405948639,0.170689880847931,2.0,-0.373381942510605,9.0,0.0,96.988,138.0,0.0,0.0,17.0601139068604,4.0,1.0,11.4266519546509
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.73205077648163,0.0,1.98441588878632,2.92630219459534,0.0,0.0,0.0,0.0,8.03581714630127,5.17695713043213,0.0,0.0,13.9007997512817,5.1954402923584,0.767157971858978,0.0,54.0279989242554,0.0,0.0,0.0,2.0,3.88754177093506,0.0,0.0,0.308811187744141,0.111803397536278,91.9878158569336,-0.195015832781792,0.0,0.0,1.0,0.0,-0.0860190764069557,0.0,0.0,1.0,0.0,0.552041709423065,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.222221478819847,0.0,0.0,0.0,0.0,0.0,52.0200004577637,0.691188812255859,3.0,1.0,0.436489254236221,0.0,0.0,-0.0716999992728233,0.0,0.0724170431494713,0.0,0.0,0.0,0.0,43.6451835632324,1.0,1.46000003814697,9.0,27.5621566772461,0.0597096048295498,1.0,4.57278108596802,0.0,0.0,0.0,4.0,18.142635345459,0.0,1.33333337306976,4.0,,0.87976336479187,0.577350258827209,0.0,0.0,0.0,0.5,2.0,0.0,0.0,2.00313854217529,2.0,0.0,5.13445711135864,12.0,4.0,3.49827718734741,1.33333333333333,2.0,4.0517430305481,2.0,0.0,0.0,0.0,0.0,0.0,79.0419998168945,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,64.1731872558594,0.0,3.0,0.262159526348114,0.0,4.0,52.4556083679199,9.0,0.0,0.0,44.0800018310547,0.0,159.299072265625,0.0,0.0,0.0,0.0,0.0,0.0965122357010841,5.46603488922119,0.0,15.9979419708252,-0.0441818237304688,-0.00407429318875074,0.0,0.0,0.0,96.0864791870117,0.0,158.688949584961,11.9966878890991,0.627315998077393,39.812915802002,0.0,0.258598148822784,1.58689296245575,0.5416,0.0,0.0,0.0,0.0,0.0,0.0,173.686676025391,1.0,1.0,0.0,2.44721364974976,109.684020996094,0.3660669028759,0.0,8.75596523284912,18.197452545166,0.973606824874878,0.0,0.0,0.0,0.585410177707672,0.0,1.0,0.0,77.6002044677734,0.0,0.0,0.0,-49.0049209594727,0.737355470657349,0.0,0.0,-21.6154651641846,0.0,0.00514088990166783,0.0,3.0,0.0,0.0,0.0,0.0,0.0,19.4999122619629,44.08,0.153052613139153,0.346942931413651,3.0,-12.3142938613892,0.174728348851204,0.0,0.32600000500679,2.0,0.633933067321777,3.0,-5.43168306350708,0.0,0.0,2.0,9.0,0.0,0.0,0.0,-0.372745186090469,1.0,0.0,16.0295,12.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,5.154700756073,0.0,2.84247040748596,5.68488311767578,4.97606754302979,0.0,2.87293410301208,0.0,0.74952620267868,11.3837738037109,0.0,1.65868926048279,59.2529983520508,13.7643575668335,2.8424129486084,0.0,284.783992767334,0.829344630241394,6.0,0.222222223877907,5.0,7.47172689437866,0.0,0.0,0.914204061031342,0.85042005777359,0.0,-0.688944637775421,0.0,0.0,0.0,0.0,-0.11482410877943,0.0,0.0,0.0,0.482142865657806,0.16666667163372,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.455987989902496,0.0,0.0,0.0,0.0,0.0,12.0600004196167,0.085795909166336,6.0,0.0,0.0646558403968811,6.0,0.0,3.61560010910034,0.0,0.0107759730890393,0.0,0.0,0.0,0.0,11.6895122528076,0.0,1.46000003814697,174.0,8.80922222137451,1.20191745445197e-09,0.0,1.46820378303528,21.0,0.0,0.0,10.0833330154419,9.38847541809082,0.0,3.3950617313385,0.0,1.5625,0.374626159667969,1.15470051765442,0.0,0.0,0.0,0.200000002980232,0.0,0.666666686534882,0.0,8.07947444915771,0.0,0.0,58.2765197753906,60.0,10.0833333333333,23.7104244232178,3.39506172839506,0.0,41.4208488464355,0.0,1.5625,0.0,3.64273452758789,0.0,90.6973724365234,1112.02917480469,0.0,0.0,0.0,4.97606754302979,69.986946105957,6.0,0.0,0.0,7.01965713500977,0.0,1287.06384277344,0.0,12.0,0.499994963407516,0.0,12.0,1797.39135742188,12.0,0.0,1744.31628417969,0.0,0.0,369.117736816406,845.620544433594,0.0,6.0,0.0,0.0,0.189304560422897,2.51999998092651,0.0370370373129845,34.9739570617676,-3.46944695195361e-18,-0.0946522802114487,6.0,0.222222223877907,-0.0473261401057243,-305.780151367188,3.46944695195361e-18,278.167297363281,11.9985628128052,0.4656662940979,46.3612174987793,0.0,0.125003784894943,1.38731706142426,5.607,6.0,0.0,0.0,0.0,0.0,0.0,31.6687927246094,0.25,0.0,0.0,9.80336093902588,23.8656177520752,0.0,0.0,23.6399993896484,3.97760272026062,4.90168046951294,0.0,0.0,2.77899146080017,4.15168046951294,0.0,0.0,0.0,337.448944091797,3.65978360176086,4.0044116973877,0.0,-254.301681518555,0.465662807226181,4.78164720535278,2.00220584869385,-42.3836135864258,1.00110292434692,13.0725631713867,0.45367643237114,12.0,9.1254653930664,0.0,0.0,0.120535716414452,0.0,124.558387756348,0.0,0.167216703295708,0.16666667163372,12.0,-93.8672637939453,6.83276057955595e-09,0.0,4.27799987792969,0.0,1.0,4.58496236801147,-15.6445436477661,0.0,0.0,0.0,102.0,0.015625,0.106302507221699,0.0,-0.167001381516457,4.0,0.0,56.502,60.0,0.0,0.0,9.46410179138184,0.0,0.0,5.46410179138184
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,3.3650438785553,0.0,2.56632423400879,4.60770845413208,2.30453038215637,0.0,1.4267463684082,0.0,0.887745141983032,8.44905281066895,0.0,1.30473780632019,40.3881988525391,9.84656238555908,2.04138422012329,0.0,142.971996307373,0.333333343267441,6.0,0.0,5.0,6.00330066680908,0.0,0.0,0.569053709506989,0.377964466810226,0.0,-0.228723496198654,3.30192732810974,0.0,0.0,0.0,-0.0587061084806919,5.65685415267944,0.0,0.0,0.0,0.324440598487854,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.622581303119659,0.0,0.0,0.0,0.0,0.0,88.0199966430664,0.430946290493011,6.0,0.0,0.173213079571724,6.0,0.0,2.14079999923706,0.0,0.028698293492198,0.0,0.0,0.0,0.0,52.2329330444336,0.0,1.89999997615814,62.0,20.994327545166,1.34552799457843e-10,0.0,3.47838234901428,7.0,0.0,0.0,6.125,23.0271263122559,0.0,2.51999998092651,0.0,1.79999995231628,0.551628649234772,0.577350258827209,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,5.238853931427,0.0,0.0,23.4255065917969,36.0,6.125,11.9034748077393,2.52,0.0,17.8069496154785,0.0,1.8,0.0,0.81649661064148,0.0,14.8069496154785,452.600219726562,0.0,0.0,0.0,0.760079681873322,5.90347480773926,6.0,0.0,0.0,1.13807117938995,0.0,480.79052734375,0.0,8.0,0.443036764860153,0.0,8.0,564.630737304688,12.0,0.0,375.508026123047,0.0,0.0,348.145385742188,101.468994140625,0.0,2.0,0.0,0.0,0.0509229935705662,5.21282815933228,0.0833333358168602,34.9701538085938,-0.0152897946536541,-0.00233003846369684,2.0,0.16666667163372,-0.00136178592219949,-48.0814552307129,-0.0231314580887556,139.932357788086,11.9985628128052,0.525152504444122,30.4294376373291,0.0,0.167722433805466,1.55406677722931,2.9934,2.0,0.0,0.0,0.0,0.0,4.0,150.031967163086,0.666666686534882,0.0,0.0,5.57718801498413,60.3033332824707,0.0,0.0,17.5871715545654,9.99117755889893,2.95526051521301,0.0,0.0,0.436435788869858,2.30930733680725,0.0,0.0,0.0,198.113418579102,0.344206035137177,1.30749583244324,0.0,-79.6290283203125,0.406333029270172,0.499412149190903,0.681525647640228,-20.4382591247559,0.59917026758194,4.58302450180054,0.125988155603409,8.0,0.333333343267441,0.0,0.0,0.0,0.0,68.9722671508789,0.0,0.120973698794842,0.180951297283173,8.0,-27.7224788665771,6.19980067284587e-10,0.0,1.97000002861023,0.0,1.0,4.0,-7.11548566818237,0.0,0.0,0.0,58.0,0.0277777779847383,0.0629940778017044,0.0,-0.178569987416267,4.0,0.0,36.462,36.0,0.0,0.0,5.98312759399414,0.0,0.0,3.78769373893738
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,2.48803377151489,0.0,1.53566193580627,2.32019710540771,1.33333337306976,0.0,0.0,0.0,18.4289093017578,3.66421484947205,0.0,0.0,12.4054002761841,3.52497816085815,0.78453528881073,0.0,100.013996124268,0.0,0.0,0.0,3.0,2.65272426605225,0.0,0.0,0.807429075241089,0.0714285746216774,46.9842834472656,-0.539232552051544,0.0,0.0,0.0,0.0,-0.134808138012886,0.0,0.0,0.0,0.00510204071179032,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.682030975818634,0.0,0.0,0.0,0.0,0.0,5.03999996185303,0.19257090985775,2.0,0.0,0.128606349229813,0.0,0.0,1.28159999847412,0.0,0.0643031746149063,0.0,0.0,0.0,0.0,11.4634294509888,2.0,1.24000000953674,29.0,7.6557240486145,1.03587605160271e-09,0.0,3.82786202430725,4.0,0.0,0.0,6.0,11.8549556732178,0.0,2.22222232818604,6.0,3.0,0.515426516532898,0.666666686534882,0.0,0.0,0.0,0.333333343267441,0.0,0.333333343267441,0.0,1.20478093624115,0.0,0.0,12.0081768035889,22.0,6.0,7.32714033126831,2.22222222222222,0.0,11.3312282562256,0.0,3.0,0.0,1.33333337306976,0.0,10.0081768035889,55.0831069946289,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,52.2674255371094,0.0,5.0,0.338133037090302,0.0,6.0,53.1347694396973,6.0,0.0,28.408899307251,0.0,0.0,197.000045776367,0.0,0.0,0.0,0.0,0.0,0.3345066010952,4.81199979782104,0.0,19.0020332336426,-0.111502200365067,-0.1672533005476,0.0,0.0,0.111502200365067,-150.015762329102,0.0,162.942230224609,11.9978256225586,0.666666686534882,48.5800399780273,0.0,0.246400237083435,2.15150594711304,1.991,4.0,0.0,0.0,0.0,0.0,0.0,46.9842834472656,0.5,0.0,0.0,2.5118579864502,31.3779335021973,0.19257090985775,0.0,5.7480001449585,15.6889667510986,1.0059289932251,0.0,0.0,0.0539949238300323,0.520821630954742,0.0,2.0,0.0,197.000045776367,0.0,0.142857149243355,0.0,-131.564300537109,0.802808225154877,0.0,0.0,-32.8910751342773,0.0,1.64249861240387,0.0,5.0,1.0,0.0,0.0,0.0,0.0,48.0649261474609,0.0,0.357081592082977,0.5,5.0,-32.0996284484863,2.40343656088271e-09,0.0,1.182000041008,2.0,0.807429075241089,3.58496260643005,-8.02490711212158,0.0,0.0,0.0,24.0,0.0,0.0,0.0,-0.190124750137329,2.0,0.0,11.458,22.0,0.0,0.0,5.154700756073,0.0,0.0,2.64273452758789
-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%2C1-6H3,10.5079345703125,1.0,9.13233184814453,14.8073215484619,7.01395225524902,0.0,5.15379476547241,1.0,1.25158405303955,11.4028367996216,0.0,3.14590311050415,105.91429901123,133.3837890625,4.04724597930908,0.0,296.239992141724,2.64973950386047,0.0,1.09547412395477,15.0,3.79320883750916,1.0,1.0,0.212240010499954,1.62271893024445,76.8159637451172,-0.321351289749146,10.9012756347656,0.176776692271233,6.0,0.0,-0.035777997225523,12.6900701522827,0.291666666666667,0.0,0.225261896848679,0.205830737948418,6.0,0.0,2.61049914360046,0.0510310381650925,0.0,0.0,3.0,0.417820453643799,0.0,0.0,0.0,0.0,0.0,2584.02001953125,0.787759959697723,10.0,0.0,1.19274246692657,0.0,0.0,4.16400003433228,0.0,0.0301159787923098,0.0,0.0,0.0,0.0,312.19921875,1.0,3.66000008583069,1709.0,472.698883056641,0.109928302466869,7.0,11.935341835022,31.0,1.0,0.0,22.0416660308838,3.11849117279053,0.0,10.87109375,15.0,8.79238796234131,0.900874674320221,2.38962864875793,0.0,0.0,0.20412415266037,0.466666668653488,2.0,0.367851138114929,4.0,58.4137687683105,2.0,0.0833333358168602,25.5489387512207,112.0,22.0416666666667,24.9962768554688,10.87109375,2.0,33.7707443237305,0.0,8.79238754325259,2.0915675163269,3.59375286102295,0.0,31.6641845703125,1637.86596679688,0.0,11.431601524353,0.0,5.07159423828125,27.9962768554688,0.0,0.0,6.3576922416687,5.3940372467041,0.0,1798.31701660156,0.0,24.0,0.273327350616455,1.72758090496063,24.0,2320.2080078125,56.0,0.0,2240.19482421875,26.2999992370605,0.0,552.717651367188,1857.11157226562,0.0,0.0,0.0,0.0,0.283362030982971,37.8566246032715,0.0589255653321743,15.9959259033203,-0.17776820063591,0.0595415756106377,0.0,0.218443363904953,-0.0149074355140328,362.309173583984,-0.0144465304911137,953.172973632812,11.8900003433228,0.4806008040905,41.4824752807617,0.0,0.212558269500732,1.40789306163788,6.0811,0.0,0.0,0.5,4.0,0.0,0.0,495.921417236328,0.875,0.0,0.0,16.1090259552002,750.871520996094,0.122020430862904,0.0,61.661376953125,18.9590225219727,8.75565433502197,0.0,0.0,2.29137563705444,7.28530263900757,0.0,5.0,0.0,133.612228393555,3.15134692192078,4.46549701690674,0.0,-202.301452636719,0.509471774101257,3.1732976436615,2.9908652305603,-22.5234527587891,1.62169170379639,17.3388957977295,1.20536088943481,24.0,1.97008371353149,0.0,0.0,0.37843519449234,1.32402980327606,84.113395690918,26.3,0.258701413869858,0.170805588364601,24.0,-127.355567932129,1.6277437210083,0.0,6.89799976348877,9.0,0.877979576587677,5.58496236801147,-14.1792707443237,7.0,0.0,0.0,569.0,0.0441941730678082,0.158098042011261,6.0,-0.311738401651382,14.0,0.0,102.759,112.0,0.0,4.0,18.1649265289307,0.0,7.0,11.2200508117676
-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%2C1-2H3,8.18410968780518,0.0,9.9249505996704,13.9811811447144,6.82477712631226,0.0,5.39936637878418,0.0,3.4302122592926,11.5337781906128,0.0,4.36243915557861,91.2618026733398,93.3886108398438,2.75595688819885,0.0,248.195993423462,2.51379179954529,12.0,1.64876699447632,11.0,4.86094284057617,0.0,0.0,0.309048175811768,0.492514550685883,114.500183105469,-0.418444156646729,12.1977014541626,0.0,2.0,0.0,-0.053874809294939,21.1690063476562,0.19047619047619,0.0,0.090175561606884,0.266177982091904,10.0,0.0,0.0,0.0,0.0,0.0,2.0,0.496287822723389,0.0,0.0,0.0,0.0,0.0,1301.02001953125,0.690951824188232,16.0,2.0,0.935532927513123,12.0,0.0,1.97979998588562,0.0,0.0447197295725346,0.0,0.0,0.0,0.0,208.644439697266,0.0,3.22000002861023,814.0,282.499786376953,0.093001700937748,2.0,13.503870010376,30.0,0.0,2.0,16.3718814849854,9.70297145843506,0.0,7.85204076766968,6.0,4.25,0.878959596157074,1.18284916877747,0.0,0.0,0.0,0.454545468091965,2.0,0.191638320684433,2.0,43.8413848876953,2.0,0.0,21.5489387512207,98.0,16.3718820861678,21.6641845703125,7.85204081632653,0.0,29.3283672332764,2.0,4.25,0.200000002980232,2.7227041721344,0.0,31.3283672332764,1395.02160644531,2.0,4.84388399124146,0.0,4.2030177116394,28.6641845703125,12.0,0.0,3.15561699867249,5.70888519287109,0.0,1598.05151367188,0.0,21.0,0.197119042277336,0.0,20.0,2143.703125,40.0,0.0,2271.841796875,40.4599990844727,0.0,435.014801025391,2004.98266601562,0.0,0.0,0.0,0.0,0.112795472145081,21.8641395568848,0.16666667163372,15.9959239959717,-0.0354328788816929,-0.0208534728735685,4.0,0.262891709804535,-0.00503200432285666,209.861770629883,-0.00484115490689874,744.030700683594,11.8500003814697,0.361875385046005,54.1791763305664,0.0,0.282409459352493,1.26444602012634,4.8286,0.0,0.090909093618393,0.0,2.0,0.0,8.0,379.688385009766,0.833333313465118,0.0,0.0,11.9274425506592,514.08935546875,0.208365887403488,0.0,46.6198616027832,24.574161529541,6.96126842498779,0.0,0.0,1.16005635261536,4.75796175003052,0.0,2.0,0.0,169.826599121094,1.74711382389069,3.50291633605957,0.0,-229.941329956055,0.406282842159271,2.00142669677734,2.50871586799622,-29.6050148010254,1.6406888961792,3.9196081161499,0.743891835212708,21.0,5.00828838348389,0.0,0.0,0.425686538219452,0.0,93.322265625,40.46,0.108995750546455,0.160849094390869,21.0,-126.356201171875,1.30027365684509,0.0,4.05200004577637,6.0,0.791634082794189,5.32192802429199,-16.2684001922607,4.0,0.0,2.0,340.0,0.0555555559694767,0.0526229776442051,0.0,-0.361398875713348,10.0,0.0,83.6096,98.0,0.0,4.0,14.5351696014404,0.0,4.0,9.65139675140381
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,4.8707537651062,1.0,2.73473644256592,5.27733850479126,3.67512702941895,0.0,3.11997675895691,0.0,2.09294772148132,10.3602609634399,0.0,1.42437958717346,41.2304000854492,15.8345623016357,2.07829856872559,0.0,214.410994529724,0.507867813110352,0.0,0.181443691253662,5.0,4.66787052154541,0.0,0.0,0.734025835990906,0.690595030784607,144.329879760742,-0.955249667167664,0.0,0.0,0.0,0.0,-0.140074908733368,0.0,0.0909090909090909,0.0,0.193225711584091,0.279274672269821,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.322845190763474,0.0,0.0,0.0,0.0,0.0,86.0599975585938,0.265974193811417,5.0,1.0,0.346134632825851,0.0,0.0,1.4213000535965,0.0,0.0442750826478004,0.0,2.0,0.0,0.0,34.499568939209,1.0,1.35000002384186,142.0,44.8971977233887,0.0879806354641914,2.0,5.74293041229248,15.0,1.0,0.0,9.09090900421143,7.27738475799561,0.0,3.1640625,2.0,1.60000002384186,0.662602543830872,1.10829901695251,0.0,0.0,0.0,0.400000005960464,3.0,0.389911323785782,0.0,7.9183087348938,3.0,0.0,36.4616661071777,54.0,9.09090909090909,18.1835803985596,3.1640625,3.0,34.3970108032227,1.0,1.6,0.0,2.43893313407898,0.0,34.5669479370117,663.4755859375,1.0,0.0,0.0,4.13089609146118,46.0954704284668,0.0,0.0,0.0,4.53416681289673,0.0,754.069885253906,0.0,11.0,0.393815666437149,0.0,11.0,1014.21484375,14.0,0.0,822.538330078125,46.5299987792969,0.0,215.823165893555,465.803527832031,0.0,3.0,0.078567422926426,0.0,0.499897450208664,7.4136209487915,0.281063169240952,34.9710578918457,-0.27748766541481,0.224535048007965,0.0,0.462506860494614,-0.34016889333725,-168.570205688477,0.0751860663294792,468.697509765625,11.9985771179199,0.460759550333023,66.3942108154297,0.0,0.138652786612511,1.31086313724518,1.1582,3.0,0.25,1.0,0.0,0.0,0.0,95.7914123535156,0.666666686534882,1.0,0.0,7.32009077072144,124.661445617676,0.400745958089828,1.0,19.7463798522949,15.9458065032959,3.85575366020203,0.0,0.0,1.25095081329346,3.30191802978516,0.0,3.0,0.0,264.361633300781,1.79763448238373,1.99519336223602,0.0,-344.036071777344,0.527258396148682,1.4119508266449,1.4388974905014,-50.4484024047852,0.41897264122963,2.0200936794281,0.149182513356209,11.0,6.33538293838501,0.0,0.0,0.0609925277531147,0.0,95.2106399536133,46.53,0.313847154378891,0.2411278039217,11.0,-123.905639648438,0.464303612709045,0.0,0.917999982833862,0.0,0.599254012107849,4.45943164825439,-18.1691455841064,1.0,0.0294627826660872,1.0,82.0,0.0756222903728485,0.106373578310013,0.0,-0.363484412431717,4.0,0.0,40.4718,54.0,0.0,1.0,8.59385776519775,0.0,1.0,5.03658103942871
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,4.64273881912231,0.0,5.34225845336914,7.59923887252808,3.93491888046265,0.0,2.49635076522827,0.0,0.552949786186218,8.73950672149658,0.0,1.67180705070496,49.0309982299805,27.5390758514404,1.30353677272797,0.0,156.099996566772,0.749133408069611,6.0,0.446383982896805,7.0,3.29201984405518,0.0,0.0,0.400507181882858,0.228976875543594,44.1317367553711,-0.31426739692688,6.08364343643188,0.0,1.0,0.0,-0.0577279776334763,4.74510288238525,0.25,0.0,0.0356269292533398,0.347589910030365,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.314388871192932,0.0,0.0,0.0,0.0,0.0,268.040008544922,0.599492847919464,11.0,0.0,0.470406204462051,6.0,0.0,1.07280004024506,0.0,0.0325149111449718,0.0,0.0,0.0,1.0,78.3926391601562,1.0,1.89999997615814,202.0,61.512638092041,0.125465631484985,0.0,4.2518105506897,15.0,2.0,0.0,10.0833330154419,14.7494602203369,0.0,4.88888883590698,6.0,2.77777767181396,0.770447015762329,0.594819009304047,0.0,0.0,0.0,0.428571432828903,4.0,0.232307806611061,0.0,13.3002195358276,4.0,0.0,14.2689142227173,54.0,10.0833333333333,13.5779161453247,4.88888888888889,2.0,16.9375801086426,0.0,2.77777777777778,0.0,1.70677959918976,0.0,17.7124824523926,535.942077636719,0.0,1.05421149730682,0.0,2.14343500137329,13.4354858398438,6.0,0.0,0.81649661064148,2.48146510124207,0.0,586.662292480469,1.0,12.0,0.171535179018974,0.0,12.0,722.033752441406,20.0,0.0,644.07080078125,49.7400016784668,0.0,317.482604980469,426.329650878906,0.0,0.0,0.0,0.0,0.184992045164108,11.3216562271118,0.102062076330185,15.9959211349487,-0.0959643051028252,0.0642026141285896,1.0,0.0589255653321743,-0.0894711911678314,71.9560699462891,0.0298760123550892,283.749237060547,11.8500003814697,0.353412747383118,32.6331253051758,1.0,0.277249395847321,1.18508124351501,1.44,0.0,0.25,0.0,0.0,0.0,5.0,216.785202026367,0.75,0.0,0.0,6.59767532348633,170.10563659668,0.122040882706642,0.0,23.2183437347412,11.7578592300415,3.41820240020752,0.0,0.0,0.417923778295517,2.27643442153931,0.0,1.0,0.0,144.829132080078,0.42943599820137,1.43712949752808,0.0,-113.643600463867,0.517279624938965,0.397046655416489,0.804643392562866,-20.87526512146,0.461761653423309,1.15089988708496,0.155487105250359,12.0,1.0,0.0,0.0,0.0712520033121109,0.0,52.3722953796387,49.74,0.255537241697311,0.325604110956192,12.0,-41.095157623291,0.9534432888031,0.0,0.777999997138977,0.0,0.877959132194519,4.58496236801147,-7.54879570007324,3.0,0.0,0.0,127.0,0.0320750139653683,0.0160375069826841,0.0,-0.272786885499954,6.0,0.0,44.3305,54.0,0.0,1.0,8.97469139099121,0.0,3.0,5.75321865081787
-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%2C1-2H3,7.05539989471436,0.0,11.8495473861694,14.8366584777832,5.94414329528809,0.0,4.03467750549316,0.0,1.79079723358154,10.0765161514282,2.0,3.39886808395386,75.1350021362305,68.0111618041992,2.41394257545471,0.0,196.167995452881,2.18593811988831,12.0,1.32471287250519,9.0,5.93190622329712,0.0,0.0,0.285993725061417,0.622008442878723,49.1266555786133,-0.306926608085632,5.46963167190552,0.0,2.0,0.0,-0.0384712219238281,15.0080585479736,0.0588235294117647,0.0,0.124002821743488,0.281612873077393,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.396227210760117,0.0,0.0,0.0,0.0,0.0,849.02001953125,0.714006304740906,14.0,0.0,0.766266882419586,12.0,0.0,0.915000021457672,0.0,0.0442927740514278,0.0,0.0,0.0,0.0,169.519882202148,0.0,2.77999997138977,440.0,181.927642822266,0.0386319272220135,2.0,10.5160217285156,24.0,0.0,0.0,12.4567470550537,8.4849500656128,0.0,5.10416650772095,0.0,2.83111119270325,0.761363327503204,1.27614235877991,0.0,0.0,0.0,0.444444447755814,2.0,0.416666656732559,0.0,36.7795104980469,2.0,0.0,16.7199764251709,82.0,12.4567474048443,17.3323707580566,5.10416666666667,2.0,24.6647415161133,2.0,2.83111111111111,0.142857149243355,3.11453151702881,0.0,24.9971122741699,1078.5830078125,0.0,3.06523776054382,0.0,3.48781371116638,16.3323707580566,12.0,0.0,3.78969693183899,4.9586329460144,0.0,1235.54272460938,0.0,17.0,0.162701234221458,0.0,16.0,1686.6318359375,32.0,0.0,1607.73693847656,52.0400009155273,0.0,438.131713867188,1106.58752441406,0.0,0.0,0.0,0.0,0.0316393189132214,16.1713123321533,0.136082768440247,14.0040884017944,-0.0131299579516053,0.00250134104862809,6.0,0.350732952356339,-0.00530712259933352,208.552703857422,4.7607423766749e-05,522.922546386719,11.8500003814697,0.586961627006531,40.327449798584,0.0,0.349000126123428,1.59531855583191,3.1348,0.0,0.0,0.0,0.0,0.0,6.0,347.905548095703,0.800000011920929,0.0,0.0,9.61880207061768,373.369964599609,0.100822597742081,0.0,37.5086898803711,21.5820255279541,5.30341815948486,0.111111111938953,0.0,1.2087961435318,4.14273452758789,0.0,0.0,0.0,139.352828979492,1.19862878322601,2.87293410301208,0.0,-149.55256652832,0.612129628658295,1.42745113372803,1.71052324771881,-18.7454242706299,1.18796277046204,0.837225019931793,0.627955734729767,17.0,5.26933193206787,0.0,0.0,0.329027146100998,0.0,67.9008331298828,52.04,0.109306521713734,0.115643985569477,17.0,-72.870735168457,0.573168694972992,0.0,1.18599998950958,0.0,0.899177372455597,5.0,-9.13386535644531,1.0,0.0,2.0,230.0,0.0481125228106976,0.0999465584754944,0.0,-0.303225100040436,8.0,0.0,70.1768,82.0,0.0,4.0,11.7067422866821,0.0,1.0,7.57538747787476
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,7.25475883483887,0.0,,,5.33819723129272,0.0,4.48048782348633,0.0,,8.9415111541748,0.0,3.06155180931091,15.9699001312256,,,0.0,210.127995491028,2.23499155044556,11.0,1.18882620334625,8.0,3.38606548309326,0.0,0.0,,0.457096874713898,,,0.965489387512207,0.0,2.0,0.0,,6.12046384811401,0.117647058823529,0.0,0.0205692183226347,,0.0,0.0,0.0,0.0,0.0,0.0,6.0,,0.0,2.0,0.0,0.0,1.0,436.059997558594,,14.0,0.0,,11.0,1.0,0.678300023078918,0.0,,0.0,0.0,0.0,0.0,,0.0,1.89999997615814,443.0,,,4.0,,21.0,2.0,0.0,12.4567470550537,,0.0,5.10416650772095,2.0,3.02972650527954,,1.41068363189697,0.0,0.0,0.0,0.5,4.0,0.25,0.0,,3.0,0.0,19.4033718109131,82.0,12.4567474048443,19.6020431518555,5.10416666666667,2.0,28.5116806030273,0.0,3.02972651605232,0.25,2.56341147422791,0.0,25.3171653747559,784.321105957031,0.0,1.53261888027191,0.0,3.68636012077332,22.1558494567871,11.0,0.5,3.41278743743896,4.55300283432007,0.0,903.4619140625,0.400000005960464,17.0,,0.0,16.0,1234.48657226562,25.0,0.0,1062.43762207031,84.7399978637695,0.0,,900.896728515625,0.0,0.0,0.117851130664349,0.0,0.378622680902481,15.6508626937866,0.20412415266037,16.0169334411621,-0.181241571903229,-0.102529749274254,5.0,0.446958005428314,0.265766769647598,,-0.218448951840401,,11.9989995956421,,,0.0,,,2.7848,0.0,0.5,0.666666686534882,0.0,0.0,3.0,,1.0,0.0,0.0,8.79843616485596,,,2.0,29.3071365356445,,4.62946462631226,0.0,1.0,0.610212504863739,3.36930751800537,0.0,0.0,0.0,,0.813741445541382,1.97442638874054,0.0,,,0.76761931180954,1.382115483284,,0.705025732517242,0.46009087562561,0.401874363422394,17.0,3.95055055618286,0.0,0.0,0.175146132707596,0.0,,84.74,0.277969419956207,,17.0,,,0.0,2.51799988746643,0.0,,5.0,,2.0,0.0340206921100616,0.0,212.0,0.0466586165130138,0.071328766644001,0.0,-0.331199526786804,7.0,0.0,58.03,82.0,0.0,0.0,11.7067422866821,0.0,2.0,7.55855083465576
-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%2C1-6H3,12.9311943054199,3.0,11.3777294158936,17.2862491607666,10.9856805801392,0.0,7.80118894577026,0.0,0.115668825805187,10.7377500534058,0.0,4.67315101623535,106.569602966309,186.464447021484,3.65487933158875,0.0,378.230990409851,3.21163606643677,0.0,2.50132727622986,14.0,4.9506516456604,0.0,2.0,0.218657091259956,1.71761679649353,121.240844726562,-0.640975296497345,4.49389934539795,0.144078254699707,6.0,0.0,-0.0521682426333427,11.9873542785645,0.333333333333333,0.0,0.592445373535156,0.131751582026482,2.0,0.0,1.8595358133316,0.165840044617653,0.0,0.0,4.0,0.474941611289978,0.0,0.0,0.0,0.0,0.0,3157.080078125,0.781342923641205,5.0,2.0,2.29044246673584,0.0,0.0,0.440600007772446,0.0,0.0357219651341438,0.0,3.0,0.0,1.0,307.465606689453,2.0,2.89000010490417,2337.0,901.310119628906,0.13037183880806,8.0,14.056921005249,50.0,2.0,0.0,25.2622222900391,2.8065972328186,0.0,10.0799999237061,14.0,5.25777769088745,0.842972218990326,3.27943897247314,0.0,0.531329274177551,0.333333343267441,0.5,7.0,2.00703620910645,4.0,75.4623184204102,7.0,0.739859580993652,34.7812728881836,150.0,25.2622222222222,33.8194770812988,10.08,8.0,52.1950569152832,3.0,5.25777777777778,2.13618779182434,8.18569850921631,0.0,60.7914581298828,1837.95202636719,3.0,5.05275774002075,0.0,12.3069381713867,57.5659294128418,0.0,0.0,7.52207231521606,14.1611413955688,0.0,2154.55126953125,0.0,30.0,0.211432754993439,3.3682267665863,29.0,3113.5244140625,62.0,0.0,3082.201171875,105.529998779297,0.0,506.062255859375,2692.6142578125,0.0,0.0,0.19245009124279,1.0,1.01156651973724,45.7198295593262,0.383276641368866,16.0016689300537,-0.495826661586761,-0.0725586116313934,0.0,0.594116032123566,-0.0712261125445366,352.974548339844,0.242607608437538,1838.88745117188,11.9961462020874,0.446751713752747,55.1338005065918,0.0,0.243646562099457,1.45953667163849,1.1109,0.0,1.04591155052185,2.60954189300537,0.0,0.0,0.0,490.138824462891,1.0,2.0,0.0,18.0980606079102,1436.80163574219,0.193273141980171,2.0,65.6781692504883,22.4084987640381,9.88547706604004,0.0,0.0,3.41617727279663,8.20239734649658,0.0,4.0,0.0,137.164260864258,4.41437005996704,5.98341417312622,0.0,-402.085784912109,0.537843346595764,4.11309099197388,3.81712508201599,-32.7252998352051,2.01912689208984,0.19412836432457,1.18251872062683,30.0,5.91002893447876,0.0,1.0,0.788366436958313,3.28460121154785,86.043571472168,106.73,0.299705773591995,0.102167271077633,30.0,-252.229644775391,2.25363993644714,0.0,0.513999998569489,5.0,0.80672687292099,5.85798120498657,-20.5286808013916,10.0,0.127240225672722,2.0,634.0,0.225366085767746,0.301487296819687,2.0,-0.41000309586525,13.0,0.0,104.7925,150.0,0.0,2.0,21.9827632904053,2.0,10.0,13.4667816162109
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,4.52505731582642,0.0,8.07122135162354,11.0603075027466,3.05285143852234,0.0,1.92534029483795,0.0,0.459207236766815,13.0387535095215,0.0,0.897568464279175,62.7835998535156,52.2641181945801,2.08697700500488,1.0,209.681999206543,0.40824830532074,0.0,0.272165536880493,7.0,6.17049980163574,0.0,0.0,0.430482149124146,0.730686962604523,1.76714587211609,-0.306261360645294,0.94494080543518,0.0,2.0,0.0,-0.0374332405626774,2.48111128807068,0.545454545454545,0.0,0.167705103754997,0.370579421520233,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.438073962926865,0.0,0.0,0.0,0.0,0.0,493.040008544922,0.569517850875854,3.0,0.0,0.405176639556885,0.0,0.0,3.16650009155273,0.0,0.0209180228412151,0.0,0.0,0.0,1.0,127.531181335449,1.0,1.89999997615814,224.0,90.7305297851562,0.0815628245472908,5.0,4.68413829803467,13.0,0.0,0.0,12.0,0.654867887496948,0.0,6.50887584686279,12.0,5.32544374465942,0.84084701538086,0.810617208480835,1.0,0.0,0.0,0.428571432828903,3.0,0.117851130664349,3.0,26.0082626342773,3.0,0.0,32.3282470703125,48.0,12.0,18.4596481323242,6.50887573964497,1.0,29.260311126709,0.0,5.32544378698225,0.516459047794342,1.40652620792389,0.0,30.0654010772705,1025.51806640625,0.0,3.06562209129333,0.0,1.65096294879913,21.4668483734131,0.0,0.0,1.81712055206299,1.36094164848328,1.0,1062.30139160156,0.0,11.0,0.188690677285194,0.0,12.0,1200.66345214844,26.0,0.0,1105.21606445312,60.6300010681152,0.0,471.443511962891,844.357788085938,0.0,1.0,0.0,0.0,0.125866040587425,21.1248989105225,0.0,34.9693794250488,-0.0807284787297249,0.0329166315495968,0.0,0.0,-0.0232883598655462,65.7931671142578,-0.0205881763249636,336.660064697266,11.9985437393188,0.538143992424011,27.6124401092529,0.0,0.297309875488281,1.55384659767151,3.0988,1.0,0.0,0.0,0.0,0.0,0.0,269.501922607422,0.75,0.0,0.0,9.85902404785156,191.733901977539,0.00373437441885471,0.0,32.4951019287109,9.89863204956055,5.6350998878479,0.0,0.0,1.55616307258606,4.38782167434692,0.0,2.0,0.0,203.708755493164,1.85827910900116,3.27570009231567,0.0,-144.926147460938,0.577628672122955,1.70772552490234,2.03264260292053,-17.7138080596924,1.07721483707428,10.0267219543457,0.389019966125488,11.0,0.333333343267441,0.0,0.0,0.252089321613312,0.0,96.3971557617188,60.63,0.104249462485313,0.136465519666672,11.0,-68.5805969238281,0.902109920978546,0.0,2.74499988555908,3.0,0.996265649795532,4.58496236801147,-8.38236331939697,6.0,0.0,0.0,120.0,0.0,0.0,0.0,-0.263689130544662,6.0,0.0,62.97,48.0,0.0,0.0,9.56047821044922,0.0,6.0,5.61259078979492
-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%2C1H3,5.81969785690308,0.0,7.47571325302124,10.522424697876,4.50788068771362,0.0,2.93131685256958,0.0,0.571070373058319,8.73015022277832,0.0,2.04615592956543,58.0390014648438,50.8865242004395,2.01887083053589,0.0,194.128995895386,1.13496792316437,6.0,0.731604814529419,10.0,3.15974450111389,0.0,0.0,0.305885583162308,0.296923458576202,65.9307022094727,-0.298603177070618,7.29830408096313,0.0,1.0,0.0,-0.056558471173048,6.55071020126343,0.4,0.0,0.0240562614053488,0.300791144371033,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.399638086557388,0.0,1.0,0.0,0.0,0.0,574.049987792969,0.69411438703537,8.0,0.0,0.677589178085327,6.0,0.0,-0.993900001049042,0.0,0.0318938866257668,0.0,0.0,0.0,1.0,171.534896850586,2.0,2.00999999046326,434.0,167.451065063477,0.09768096357584,1.0,7.88186264038086,17.0,2.0,0.0,13.0666666030884,11.7785110473633,0.0,7.30246925354004,9.0,5.03999996185303,0.77712881565094,0.6910440325737,0.0,0.0,0.0,0.5,5.0,0.117851130664349,3.0,24.8514175415039,5.0,0.0,17.6289024353027,66.0,13.0666666666667,16.9102878570557,7.30246913580247,3.0,20.0485763549805,0.0,5.04,0.0,1.513019323349,0.0,19.3252010345459,686.734924316406,0.0,1.38399720191956,0.0,1.67341959476471,15.0482978820801,6.0,0.125,0.365148365497589,1.74270904064178,0.0,736.872253417969,0.755928933620453,15.0,0.191863656044006,0.0,15.0,871.972351074219,28.0,,786.38525390625,62.6300010681152,0.0,431.188720703125,596.675659179688,0.0,0.0,0.0,0.0,0.266263484954834,18.1076908111572,0.102062076330185,16.0168743133545,-0.103478603065014,0.0247149765491486,1.0,0.0589255653321743,-0.0802186280488968,192.996078491211,0.0280497316271067,485.2841796875,11.9989995956421,0.506837069988251,43.9713821411133,1.0,0.28284153342247,1.48019623756409,1.6577,0.0,0.142857149243355,0.0,0.0,0.0,4.0,345.057739257812,1.0,0.0,0.0,8.58885860443115,336.842742919922,0.132625475525856,1.0,31.1723098754883,15.8550691604614,4.71410799026489,0.0,0.0,0.470425963401794,3.23133563995361,0.0,1.0,0.0,152.061660766602,0.456942588090897,2.00845623016357,0.0,-148.441436767578,0.57372111082077,0.395342200994492,1.18130207061768,-28.1163139343262,0.678420424461365,0.987837195396423,0.331809222698212,15.0,1.0,0.0,0.0,0.181962057948112,0.0,75.5928039550781,62.63,0.173576682806015,0.168137207627296,15.0,-73.7931213378906,1.02784049510956,0.0,-0.542999982833862,4.0,0.867374539375305,4.90689039230347,-13.977165222168,6.0,0.0,0.0,231.0,0.0248451996594667,0.0124225998297334,0.0,-0.293706744909286,9.0,0.0,56.2265,66.0,0.0,1.0,11.0960121154785,0.0,6.0,7.23638200759888
-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%2C8-9H2,10.0750560760498,2.0,,,8.00765419006348,0.0,6.3950834274292,0.0,,8.72112941741943,0.0,4.59691095352173,57.0368995666504,,,0.0,308.164993286133,3.01796126365662,5.0,2.00903558731079,14.0,3.35176467895508,0.0,0.0,,0.541957318782806,,,8.43766212463379,0.0,0.0,0.0,,8.80964183807373,0.2,0.0,0.0205692183226347,,0.0,0.0,0.0,0.0,0.0,0.482744693756104,4.0,,0.0,0.0,0.0,0.0,1.0,1175.09997558594,,14.0,0.0,,5.0,1.0,-0.440600007772446,0.0,,0.0,1.0,0.0,2.0,,1.0,1.78999996185303,1396.0,,,7.0,,29.0,3.0,0.0,17.8111991882324,,0.0,8.39273357391357,2.0,4.9886622428894,,1.51474142074585,0.0,0.408528983592987,0.0,0.5,7.0,0.284517794847488,6.0,,6.0,0.0,29.0867671966553,118.0,17.8112,29.9548606872559,8.39273356401384,6.0,41.6938323974609,1.0,4.98866213151927,0.0,3.15342998504639,0.0,35.807933807373,1122.14208984375,1.0,0.0,0.0,4.24204921722412,30.2314853668213,5.0,0.0,0.0,4.77639818191528,0.0,1290.88732910156,1.02598559856415,25.0,,0.0,23.0,1724.99304199219,39.0,0.0,1437.21264648438,,0.0,,1259.67846679688,0.0,0.0,0.214076176285744,0.0,0.909408450126648,29.4133129119873,0.485744595527649,16.0171546936035,-0.510808706283569,-0.192745238542557,2.0,0.586881160736084,0.475537300109863,,-0.177909776568413,,11.9989995956421,,,1.0,,,1.2879,0.0,0.550321221351624,1.44948661327362,0.0,0.0,2.0,,1.0,0.0,0.0,12.2903861999512,,,3.0,42.7606887817383,,7.1808762550354,0.0,1.0,0.923427939414978,5.17853832244873,0.0,1.0,0.0,,1.1531366109848,3.53724527359009,0.0,,,1.04165661334991,2.40542578697205,,1.44998145103455,0.19412836432457,0.729140222072601,25.0,1.55034387111664,0.0,1.0,0.441610813140869,0.0,,114.53,0.360451966524124,,25.0,,,0.0,1.02499997615814,0.0,,5.52356195449829,,5.0,0.071288488805294,0.0,531.0,0.138733416795731,0.113020822405815,1.0,-0.37812203168869,13.0,0.0,75.8811,118.0,0.0,0.0,16.2338409423828,0.0,5.0,11.1141939163208
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.91228413581848,0.0,4.37717723846436,6.20779895782471,2.30209517478943,0.0,1.59538793563843,0.0,1.80908608436584,8.29837989807129,0.0,1.10517168045044,39.8829002380371,14.2207536697388,1.83062148094177,0.0,96.0879974365234,0.348461717367172,6.0,0.144337564706802,5.0,5.47908926010132,0.0,0.0,0.439180463552475,0.096225045621395,0.0,-0.210261672735214,7.73231601715088,0.0,0.0,0.0,-0.0284716002643108,3.96540641784668,0.125,0.0,0.0,0.20497927069664,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.345179170370102,0.0,0.0,0.0,0.0,0.0,200.0,0.560819566249847,8.0,0.0,0.268497496843338,6.0,0.0,1.91530001163483,0.0,0.0333030298352242,0.0,0.0,0.0,0.0,71.3754119873047,1.0,2.33999991416931,64.0,34.1716346740723,1.92086971328997e-10,0.0,4.23847103118896,7.0,0.0,0.0,6.125,4.93143606185913,0.0,3.11111116409302,2.0,1.79999995231628,0.864949405193329,0.20412415266037,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,8.01295471191406,0.0,0.0,8.0,34.0,6.125,8.0,3.11111111111111,0.0,9.0,0.0,1.8,0.0,0.492799282073975,0.0,7.0,387.989349365234,0.0,2.00414514541626,0.0,0.594861328601837,3.0,6.0,0.0,0.5,0.492799282073975,1.0,404.009490966797,0.0,8.0,0.294890582561493,0.0,8.0,453.287109375,16.0,0.0,327.250152587891,0.0,0.0,356.748992919922,119.919326782227,0.0,0.0,0.0,0.0,0.0,8.74565601348877,0.102062076330185,12.1500825881958,0.0,0.0,1.0,0.0721687823534012,0.0,43.3946228027344,0.0,170.796859741211,11.8500003814697,0.502701938152313,22.0380363464355,0.0,0.278832048177719,1.37121951580048,2.3296,0.0,0.0,0.0,0.0,0.0,5.0,200.071807861328,0.666666686534882,0.0,0.0,4.67120838165283,95.7862167358398,0.0,0.0,19.4143447875977,11.8808212280273,2.60760712623596,0.0,0.0,0.179152488708496,1.6148077249527,0.0,0.0,0.0,156.677185058594,0.174792468547821,1.03527474403381,0.0,-75.0106353759766,0.523338437080383,0.119434997439384,0.589121699333191,-10.1572141647339,0.335167527198792,3.66837406158447,0.0823979601264,8.0,0.0,0.0,0.0,0.0261891391128302,0.0,55.8944244384766,0.0,0.0922131165862083,0.130218967795372,8.0,-26.7599697113037,1.1924372600447e-09,0.0,2.93700003623962,2.0,1.0,4.0,-3.62357592582703,1.0,0.0,0.0,60.0,0.0320750139653683,0.0185185186564922,1.0,-0.207942187786102,4.0,0.0,36.533,34.0,0.0,1.0,5.81999111175537,0.0,1.0,3.9318516254425
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,2.68252205848694,0.0,5.18417024612427,7.70167589187622,1.56294882297516,0.0,1.12993609905243,0.0,2.64316940307617,9.4222526550293,0.0,0.288675129413605,37.1855010986328,26.4765930175781,2.07048678398132,0.0,120.135999679565,0.144337564706802,0.0,0.0,6.0,5.28474187850952,0.0,0.0,0.24689719080925,0.150000005960464,19.7331295013428,-0.184160470962524,0.25,0.0,2.0,0.0,-0.0293304901570082,1.0,0.428571428571429,0.0,0.0,0.35941955447197,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.319756984710693,0.0,0.0,0.0,0.0,0.0,305.029998779297,0.753102779388428,3.0,0.0,0.561738967895508,0.0,0.0,1.03400003910065,0.0,0.0395035184919834,0.0,0.0,0.0,0.0,148.738723754883,0.0,1.67999994754791,75.0,110.944137573242,0.0580417737364769,4.0,7.80199384689331,6.0,0.0,0.0,8.0,2.2759428024292,0.0,5.14285707473755,8.0,5.0,0.614478528499603,0.288675129413605,0.0,0.0,0.0,0.5,3.0,0.0,2.0,13.9767255783081,3.0,0.0,14.847728729248,28.0,8.0,9.33452606201172,5.14285714285714,2.0,11.9192867279053,2.0,5.0,0.16666667163372,0.40824830532074,0.0,9.67194080352783,408.538940429688,2.0,1.78885436058044,0.0,0.55258584022522,8.67194080352783,0.0,0.5,0.666666686534882,0.288675129413605,0.0,389.878051757812,0.0,7.0,0.268835872411728,0.0,8.0,381.724670410156,20.0,0.0,302.373962402344,63.189998626709,0.0,424.677978515625,205.165328979492,0.0,0.0,0.0,0.0,0.146802678704262,17.3784847259521,0.0,31.9720706939697,-0.115468233823776,0.0761703252792358,0.0,0.0,-0.0414497964084148,224.963394165039,0.00137381989043206,331.485992431641,11.8900003433228,0.288302063941956,30.59059715271,1.0,0.254841774702072,1.16101539134979,0.9016,0.0,0.0,0.0,0.0,0.0,0.0,334.687255859375,1.0,0.0,0.0,6.20306777954102,249.643035888672,0.0444028712809086,0.0,21.9015159606934,17.5558032989502,3.22842192649841,0.0,0.0,0.212132036685944,1.75188529491425,0.0,1.0,1.0,109.723854064941,0.287132024765015,0.94230729341507,0.0,-81.8429641723633,0.552956283092499,0.150000005960464,0.663318455219269,-13.0347948074341,0.111803397536278,1.06915605068207,0.0559016987681389,7.0,0.0,0.0,1.0,0.0,0.0,48.7625007629395,63.19,0.132672294974327,0.177689522504807,7.0,-36.3719215393066,0.447018951177597,0.0,1.17799997329712,2.0,0.95559710264206,4.0,-5.79280757904053,3.0,0.0,1.0,61.0,0.0,0.0,0.0,-0.268818497657776,5.0,0.0,40.6387,28.0,1.0,0.0,6.40577745437622,0.0,3.0,3.80806040763855
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,2.8205931186676,0.0,2.68671751022339,4.61924743652344,1.99156379699707,0.0,1.23148417472839,0.0,1.04998886585236,7.07575511932373,0.0,0.0,27.1250991821289,12.5563869476318,1.40113127231598,0.0,110.051998138428,0.0,0.0,0.0,4.0,3.21643424034119,0.0,0.0,0.42748036980629,0.120710678398609,95.3542251586914,-0.373502910137177,0.0,0.0,1.0,0.0,-0.095408171415329,0.5,0.428571428571429,1.0,0.0158113874495029,0.382809549570084,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.382799863815308,0.0,0.0,0.0,0.0,0.0,140.050003051758,0.572519600391388,6.0,1.0,0.500228226184845,0.0,0.0,0.675700008869171,0.0,0.0403430350124836,0.0,0.0,0.0,1.0,47.5955276489258,0.0,1.24000000953674,67.0,41.585693359375,0.115040056407452,2.0,3.35385537147522,8.0,1.0,0.0,8.0,13.4966535568237,0.0,3.9375,8.0,2.8125,0.67072719335556,0.5,0.0,0.0,0.0,0.5,5.0,0.16666667163372,1.0,5.93672037124634,5.0,0.0,10.6289024353027,30.0,8.0,8.74410152435303,3.9375,3.0,10.5189418792725,2.0,2.8125,0.0,1.13807117938995,0.0,10.2421007156372,233.688842773438,2.0,1.0,0.0,1.30473780632019,7.15830421447754,0.0,0.0,0.333333343267441,0.333333343267441,0.0,231.192886352539,1.0,7.0,0.303324580192566,0.0,8.0,247.551254272461,15.0,,202.46337890625,76.75,0.0,192.974487304688,92.8191223144531,0.0,0.0,0.0,0.0,0.157892808318138,9.27044868469238,0.0,15.9982604980469,-0.112662121653557,0.091437041759491,0.0,0.0,-0.0823924243450165,41.8189735412598,0.0246710982173681,251.921768188477,11.9965486526489,0.384105682373047,39.1409683227539,1.0,0.186226531863213,1.22208654880524,0.4825,0.0,0.25,0.0,0.0,0.0,0.0,165.073837280273,1.0,1.0,0.0,4.45699596405029,144.23014831543,0.330713599920273,0.0,14.8515510559082,11.6320552825928,2.10312223434448,0.0,0.0,0.224272325634956,1.12101948261261,0.333333343267441,1.0,0.0,123.254867553711,0.167673379182816,0.642584085464478,0.5,-107.691612243652,0.455180943012238,0.0222663599997759,0.246172472834587,-27.5089130401611,0.0,0.456570476293564,0.0,7.0,0.0,0.0,1.0,0.0,0.0,35.537914276123,76.75,0.253964155912399,0.267099261283875,7.0,-31.0505828857422,0.531398475170135,0.0,0.273999989032745,2.0,0.669286370277405,4.0,-7.93160963058472,3.0,0.0,2.0,43.0,0.0,0.0,0.0,-0.355054020881653,3.0,,28.5305,30.0,0.0,0.0,6.56891393661499,0.0,3.0,3.71874403953552
-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%29,8.68543243408203,1.0,11.6534605026245,15.0922918319702,7.43196821212769,1.0,6.147864818573,0.0,1.25576114654541,11.1036939620972,0.0,4.9868631362915,86.4630966186523,88.3756561279297,2.29550957679749,0.0,274.239995956421,3.53530144691467,12.0,2.58990573883057,10.0,5.33178615570068,0.0,0.0,0.253967136144638,0.680281639099121,95.0165634155273,-0.389939695596695,4.0464882850647,0.0,2.0,0.0,-0.048369999974966,12.4941129684448,0.136363636363636,0.0,0.120307885110378,0.227035135030746,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.342800110578537,0.0,1.0,0.0,0.0,0.0,989.059997558594,0.74603283405304,9.0,0.0,1.14545464515686,16.0,0.0,-1.93340003490448,0.0,0.0450507700443268,0.0,1.0,0.0,0.0,221.501266479492,2.0,2.33999991416931,806.0,340.091796875,0.0757553428411484,1.0,13.3758220672607,31.0,1.0,0.0,14.9173555374146,0.310353755950928,0.0,6.40582704544067,2.0,3.12244892120361,0.847865998744965,1.30274939537048,0.0,0.0,0.0,0.5,4.0,0.386082768440247,0.0,42.6987915039062,4.0,0.0,28.7566547393799,106.0,14.9173553719008,29.5572662353516,6.40582726326743,4.0,37.3574066162109,1.0,3.12244897959184,0.16666667163372,3.28299021720886,0.0,37.6894989013672,1502.44970703125,1.0,2.20206022262573,0.0,4.85782194137573,34.6864929199219,12.0,1.04004192352295,2.72542452812195,6.48925924301147,0.0,1761.67553710938,0.0,22.0,0.152098134160042,0.0,20.0,2485.67578125,35.0,0.0,2390.62109375,84.1800003051758,0.0,449.873809814453,2013.11511230469,0.0,0.0,0.096225045621395,0.0,0.419694006443024,25.3321056365967,0.343013048171997,31.97483253479,-0.197877764701843,-0.020996980369091,5.0,0.538794755935669,-0.0616745948791504,268.121856689453,0.134021654725075,836.62158203125,11.9989995956421,0.366072982549667,50.9040756225586,0.0,0.329109877347946,1.19483649730682,3.2366,0.0,0.0,0.200000002980232,0.0,0.0,6.0,406.506134033203,1.0,0.0,0.0,11.6722717285156,624.147155761719,0.174377396702766,2.0,42.4458961486816,24.5477294921875,7.0481743812561,0.0,0.0,1.39629995822906,5.27617645263672,0.0,0.0,2.0,138.384246826172,1.65788507461548,3.78441429138184,0.0,-212.474395751953,0.485963463783264,1.82573390007019,2.54605293273926,-26.3563461303711,1.74097204208374,3.73803567886353,1.09463274478912,22.0,5.97347211837769,0.0,0.0,0.647281646728516,0.0,75.4042434692383,87.08,0.157524526119232,0.0847240909934044,22.0,-115.775253295898,1.14332175254822,0.0,-0.702000021934509,0.0,0.825622618198395,5.32192802429199,-14.3613195419312,3.0,0.0360843911767006,2.0,336.0,0.105281695723534,0.139730125665665,0.0,-0.361334502696991,9.0,0.0,78.3442,106.0,0.0,1.0,14.1125192642212,0.0,3.0,9.68587207794189
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,2.65564846992493,0.0,3.17756295204163,5.23358535766602,1.74740028381348,0.0,0.75670999288559,0.0,11.4654836654663,6.7711386680603,0.0,0.492799282073975,29.2544002532959,15.9761819839478,1.24976098537445,0.0,108.055997848511,0.144337564706802,0.0,0.0,6.0,3.08091640472412,0.0,0.0,0.257719427347183,0.141421362757683,74.2236785888672,-0.182084694504738,2.38110160827637,0.0,1.0,0.0,-0.0618128776550293,0.0,0.571428571428571,0.0,0.0,0.560007393360138,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.45146256685257,0.0,0.0,0.0,0.0,0.0,233.039993286133,0.742280542850494,3.0,1.0,0.524438202381134,0.0,0.0,-0.736599981784821,0.0,0.0490879155695438,0.0,0.0,0.0,1.0,84.4114685058594,0.0,1.46000003814697,76.0,59.6386375427246,0.154055312275887,2.0,5.58223295211792,6.0,1.0,0.0,8.0,19.9354686737061,0.0,5.14285707473755,8.0,5.0,0.49634775519371,0.288675129413605,0.0,0.0,0.0,0.5,4.0,0.0,3.0,7.54077529907227,4.0,0.0,10.2689142227173,28.0,8.0,8.5779161453247,5.14285714285714,2.0,8.38411331176758,1.0,5.0,0.0,0.492799282073975,0.0,7.32864665985107,237.010757446289,1.0,1.04004192352295,0.0,0.348461717367172,5.0517430305481,0.0,0.0,0.0,0.288675129413605,0.0,226.8486328125,1.0,7.0,0.238796308636665,0.0,8.0,218.666793823242,18.0,,164.978500366211,52.9000015258789,0.0,262.998931884766,101.099388122559,0.0,,0.0,0.0,0.147763907909393,12.55006980896,0.0,16.0168704986572,-0.063737653195858,0.0357097610831261,0.0,0.0,-0.0688305199146271,163.404968261719,0.0510735474526882,238.255508422852,11.9989995956421,0.600177645683289,37.3982543945312,1.0,0.205361276865005,1.6011027097702,-0.018,0.0,0.16666667163372,0.0,0.0,0.0,0.0,250.31379699707,1.0,1.0,0.0,4.87120962142944,176.852432250977,0.220102906227112,0.0,17.5119304656982,16.5535545349121,2.46224331855774,0.0,0.0,0.157735019922256,1.54006576538086,0.0,0.0,0.0,86.908821105957,0.111535504460335,0.779219269752502,0.0,-61.403076171875,0.549462497234344,0.0604902915656567,0.340360075235367,-20.8446998596191,0.131200969219208,0.542579531669617,0.0129099441692233,7.0,0.0,0.0,0.0,0.0,0.0,29.3076210021973,52.9,0.173539713025093,0.296840280294418,7.0,-20.7065048217773,0.806261599063873,0.0,-0.625999987125397,3.0,0.779897093772888,4.0,-7.02930402755737,4.0,0.0,1.0,63.0,0.0,0.0,0.0,-0.395675808191299,5.0,,30.1278,28.0,0.0,0.0,6.40577745437622,0.0,4.0,3.80806040763855
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,4.69607067108154,3.0,4.8421688079834,8.64042854309082,4.20612525939941,0.0,2.62686228752136,0.0,0.183051079511642,7.3252592086792,0.0,1.65775752067566,44.0197982788086,46.6505699157715,2.39776659011841,0.0,181.042997360229,0.739198923110962,0.0,0.450523793697357,6.0,3.62099266052246,0.0,0.0,0.161058694124222,0.345816493034363,64.5498657226562,-0.226870179176331,3.30192732810974,0.0204226281493902,2.0,0.0,-0.0475042127072811,0.0,0.25,0.0,0.0750375315546989,0.268623769283295,0.0,0.0,0.0,0.0102113140746951,0.0,0.0,0.0,0.465908318758011,0.0,0.0,0.0,0.0,0.0,544.059997558594,0.8389413356781,5.0,0.0,1.1817479133606,0.0,0.0,-0.545499980449677,0.0,0.044694546610117,0.0,0.0,0.0,1.0,132.011795043945,0.0,1.46000003814697,190.0,185.954193115234,0.162086069583893,4.0,7.03292036056519,17.0,1.0,0.0,10.0833330154419,5.85997676849365,0.0,4.296875,6.0,2.25,0.682747960090637,0.946923434734344,0.0,0.814325273036957,0.144337564706802,0.5,5.0,0.27629292011261,4.0,21.749870300293,5.0,0.0721687823534012,21.1082782745361,56.0,10.0833333333333,22.97389793396,4.296875,5.0,27.2957172393799,0.0,2.25,0.25,2.53098368644714,0.0,24.3644351959229,389.048645019531,0.0,1.78885436058044,0.0,3.33875107765198,16.4278030395508,0.0,0.0,0.0,2.81245803833008,0.0,427.469512939453,0.0,12.0,0.27750551700592,0.0,12.0,549.478698730469,26.0,0.0,516.661315917969,57.810001373291,0.0,332.13037109375,330.342681884766,0.0,0.0,0.0,0.0,0.66655707359314,31.4708976745605,0.102062076330185,30.973762512207,-0.601608991622925,0.486336141824722,0.0,0.0510310381650925,-0.214201137423515,268.902648925781,-0.268513828516006,558.77099609375,11.8999996185303,0.406585335731506,36.573429107666,0.0,0.17030631005764,1.5094051361084,0.6574,0.0,0.0,1.10520946979523,0.0,1.0,0.0,332.791442871094,1.0,0.0,0.0,7.57979011535645,468.776031494141,0.162725180387497,1.0,27.833101272583,17.7294445037842,4.14844751358032,0.0,0.0,0.899712860584259,2.95885109901428,0.0,0.0,0.0,63.888801574707,1.14263474941254,2.30001139640808,0.0,-89.9949188232422,0.636911451816559,0.889906346797943,1.42065024375916,-18.8439826965332,0.755653738975525,0.297570258378983,0.267437011003494,12.0,0.0,0.0,0.0,0.145783588290215,0.0,25.3434257507324,57.81,0.390082091093063,0.276905447244644,12.0,-35.6992073059082,1.40049314498901,0.0,-1.04700005054474,0.0,0.837274849414825,4.58496236801147,-7.47503614425659,3.0,0.0,0.0,110.0,0.0456435456871986,0.0306339431554079,0.0,-0.378437757492065,5.0,0.0,41.7967,56.0,0.0,0.0,9.02709770202637,0.0,3.0,5.72649192810059
-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%29,7.15861511230469,0.0,,,5.67093706130981,0.0,4.38314771652222,0.0,1.36675357818604,10.134165763855,0.0,3.01582217216492,25.4272003173828,,,0.0,248.178997039795,2.28707909584045,10.0,1.37520980834961,11.0,3.41172909736633,0.0,0.0,0.210162177681923,0.35037836432457,50.9634704589844,-0.234267950057983,1.55034387111664,0.0,0.0,0.0,-0.0400731973350048,6.06319618225098,0.222222222222222,0.0,0.0239986199885607,0.339600324630737,0.0,0.0,0.0,0.0,0.0,0.0,4.0,,0.0,1.0,0.0,0.0,1.0,304.089996337891,0.789837837219238,17.0,1.0,0.880432844161987,10.0,1.0,-0.180999994277954,0.0,0.0358944348990917,0.0,0.0,0.0,0.0,131.960723876953,0.0,1.35000002384186,578.0,147.096725463867,,2.0,5.99699735641479,20.0,2.0,0.0,13.4320983886719,3.81054401397705,0.0,6.25,4.0,3.48444437980652,,1.03745746612549,0.0,0.0,0.0,0.454545468091965,6.0,0.25,0.0,,6.0,0.0,27.6655807495117,84.0,13.4320987654321,24.6336917877197,6.25,4.0,34.6294898986816,2.0,3.48444444444444,0.0,2.32489705085754,0.0,28.6263103485107,940.749633789062,2.0,0.0,0.0,3.03617382049561,28.0518188476562,10.0,1.65096366405487,0.0,3.48097133636475,0.0,1084.03588867188,0.458566069602966,18.0,,0.0,17.0,1453.76782226562,23.0,0.0,1123.6640625,144.710006713867,0.0,357.782409667969,1042.0419921875,0.0,0.0,0.235702261328697,0.0,0.490651518106461,13.9912424087524,0.287457466125488,31.9720726013184,-0.26998382806778,-0.0687616541981697,4.0,0.474854648113251,0.266496360301971,236.940032958984,-0.261955767869949,455.629364013672,11.9989995956421,,31.051456451416,1.0,,,2.7477,0.0,0.481411129236221,0.721124768257141,0.0,0.0,3.0,322.842956542969,0.833333313465118,1.0,0.0,9.04774475097656,359.873291015625,0.124682538211346,2.0,28.5887584686279,14.6717014312744,5.20305967330933,0.0,1.0,0.644113481044769,3.64736795425415,0.0,0.0,1.0,85.9029235839844,0.842595636844635,2.49326467514038,0.0,-95.7560577392578,,0.737662374973297,1.73439431190491,-16.3797550201416,0.934232831001282,0.0327610000967979,0.554020643234253,18.0,2.52506470680237,0.0,0.0,0.299924612045288,0.0,35.1124649047852,144.71,0.277929544448853,0.258689552545547,18.0,-39.1398963928223,,0.0,2.51999998092651,0.0,0.875317454338074,5.08746290206909,-6.69515705108643,4.0,0.113077633082867,2.0,292.0,0.111281804740429,0.113859154284,1.0,-0.349673211574554,10.0,0.0,63.3815,84.0,0.0,0.0,12.2507123947144,0.0,4.0,8.20270824432373
-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%29,5.30497550964355,1.0,11.542872428894,13.2439994812012,3.46798777580261,0.0,2.83077645301819,0.0,3.85724353790283,8.54283714294434,0.0,2.06282901763916,52.198299407959,35.661018371582,1.55889058113098,0.0,168.110996246338,1.10268676280975,6.0,0.840018510818481,9.0,4.61833667755127,0.0,0.0,0.312194555997849,0.207276418805122,107.157669067383,-0.423356235027313,4.25141477584839,0.0,1.0,0.0,-0.0587204545736313,6.74402570724487,0.307692307692308,1.0,0.0,0.255200922489166,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.195390418171883,0.0,0.0,0.0,0.0,0.0,469.040008544922,0.687805414199829,11.0,1.0,0.932709157466888,6.0,0.0,0.633899986743927,0.0,0.0563764087855816,0.0,0.0,0.0,0.0,122.239471435547,0.0,2.00999999046326,280.0,165.764709472656,0.0107396468520164,2.0,10.0194358825684,14.0,0.0,0.0,11.0769233703613,2.73270511627197,0.0,5.671875,4.0,4.15224933624268,0.856859564781189,0.81649661064148,0.0,0.0,0.0,0.444444447755814,4.0,0.0,1.0,19.8576164245605,4.0,0.0,15.2689142227173,58.0,11.0769230769231,14.4948320388794,5.671875,3.0,18.7955665588379,3.0,4.1522491349481,0.0,1.07524120807648,0.0,15.4948320388794,612.173522949219,3.0,1.50854408740997,0.0,1.62162148952484,13.4948320388794,6.0,0.0,0.57235711812973,1.81219387054443,0.0,660.262329101562,0.0,13.0,0.117705427110195,0.0,13.0,806.160461425781,25.0,0.0,704.952209472656,65.3399963378906,0.0,314.415466308594,523.081359863281,0.0,0.0,0.0,0.0,0.281137883663177,15.694483757019,0.0833333358168602,15.9982614517212,-0.185910761356354,0.053479727357626,2.0,0.117851130664349,-0.00546349631622434,158.347457885742,-0.0180514510720968,571.680725097656,11.9962682723999,0.464234530925751,48.5217475891113,0.0,0.403666198253632,1.2005740404129,1.99,0.0,0.0,0.142857149243355,0.0,0.0,4.0,289.960296630859,0.800000011920929,1.0,0.0,7.37196969985962,393.205108642578,0.254185259342194,0.0,27.6455154418945,23.7667808532715,3.99487996101379,0.0,0.0,0.292522490024567,2.43099689483643,0.5,1.0,1.0,131.612838745117,0.36137717962265,1.42805981636047,0.0,-178.475616455078,0.540949165821075,0.321113467216492,0.93787944316864,-24.7549667358398,0.553022265434265,0.401829212903976,0.230938643217087,13.0,0.965489387512207,0.0,1.0,0.132687419652939,0.0,55.4844398498535,65.34,0.232839614152908,0.162802949547768,13.0,-75.2405242919922,0.1422358751297,0.0,1.57599997520447,2.0,0.745814740657806,4.70043992996216,-10.4360294342041,4.0,0.0,3.0,171.0,0.0277777779847383,0.0252291187644005,0.0,-0.357225894927979,8.0,0.0,51.5892,58.0,0.0,0.0,9.6817979812622,0.0,4.0,6.21954536437988
-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%2C1-3H3,14.7850160598755,2.0,11.2164297103882,18.4615249633789,13.5930318832397,0.0,12.3924255371094,2.0,1.58656978607178,13.1398372650146,0.0,10.5872917175293,114.62629699707,220.339385986328,5.42526006698608,0.0,408.279989242554,8.17338466644287,0.0,6.52989435195923,15.0,4.6903076171875,0.0,3.0,0.313517659902573,2.25624179840088,163.618530273438,-0.831899523735046,10.9696893692017,0.214858189225197,3.0,0.0,-0.0617590509355068,25.1329002380371,0.138888888888889,0.0,1.00078225135803,0.14790241420269,5.0,0.0,8.8856430053711,0.24469967186451,0.0,0.0,9.0,0.431078612804413,0.0,0.0,0.0,0.0,0.0,4192.06005859375,0.68648236989975,6.0,2.0,1.82153809070587,0.0,0.0,-1.69210004806519,0.0,0.0305023100227118,0.0,6.0,0.0,0.0,482.045562744141,0.0,3.66000008583069,2570.0,1279.07775878906,0.0985744521021843,5.0,21.4186172485352,71.0,2.0,0.0,23.7283954620361,1.61323153972626,0.0,8.29369831085205,4.0,3.22222232818604,0.767590165138245,3.29683494567871,0.0,0.5,0.278838753700256,0.466666668653488,6.0,1.59919655323029,8.0,91.1371765136719,6.0,0.428103029727936,36.6468124389648,188.0,23.7283950617284,38.6567344665527,8.29369797859691,6.0,63.423755645752,2.0,3.22222222222222,0.360562384128571,9.07065677642822,0.0,78.5265960693359,2860.12353515625,2.0,6.27754020690918,0.0,17.7277679443359,81.5191421508789,0.0,0.0,5.5061936378479,28.1064052581787,0.0,3650.84497070312,0.0,36.0,0.293868482112885,2.41510200500488,32.0,6008.17041015625,68.0,0.0,6892.85302734375,,0.0,674.353149414062,6327.033203125,0.0,0.0,0.142258897423744,1.10520946979523,0.768288135528564,45.1034507751465,0.605919063091278,16.0008125305176,-0.299510478973389,-0.148866072297096,0.0,1.60370373725891,0.0683135539293289,312.533843994141,0.0495181567966938,2223.50561523438,11.9961252212524,0.431325316429138,77.3124084472656,0.0,0.205667793750763,1.37419092655182,3.1069,0.0,0.858639419078827,1.48225665092468,8.0,0.0,0.0,575.252746582031,0.875,2.0,0.0,19.3804264068604,1526.39733886719,0.195255443453789,1.0,74.576545715332,25.5600738525391,12.3069734573364,0.0,0.0,5.95402526855469,11.0787210464478,0.0,3.0,0.0,262.718933105469,10.7455549240112,9.6403522491455,0.0,-697.108276367188,0.511787056922913,15.4995212554932,8.25800037384033,-51.7523384094238,6.47380352020264,2.86320233345032,4.84951257705688,36.0,10.2642030715942,0.0,0.0,3.65960550308228,10.1948347091675,220.151031494141,93.06,0.193178728222847,0.0793351083993912,36.0,-584.156982421875,1.81983470916748,0.0,2.48300004005432,4.0,0.80474454164505,6.0,-43.3669929504395,5.0,0.0867033451795578,2.0,762.0,0.384256362915039,0.926156997680664,3.0,-0.411722719669342,14.0,0.0,117.4836,188.0,0.0,1.0,22.8885402679443,4.0,5.0,15.2075281143188
-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%29,10.4313611984253,1.0,14.8807430267334,18.8331108093262,8.50482082366943,0.0,6.37375259399414,0.0,0.337928086519241,11.1137247085571,0.0,5.43456125259399,96.1939010620117,136.064056396484,2.45245885848999,0.0,288.216992378235,3.42893862724304,12.0,2.62289619445801,12.0,4.24600172042847,0.0,1.0,0.289323061704636,1.1556156873703,95.336326599121,-0.470431745052338,16.3161487579346,0.102062076330185,2.0,0.0,-0.0404937192797661,20.8120422363281,0.16,0.0,0.180415511131287,0.2025196403265,9.0,0.0,1.79058766365051,0.0186339002102613,0.0,0.0,3.0,0.495975136756897,0.0,0.0,0.0,0.0,0.0,1703.03002929688,0.710676968097687,7.0,1.0,1.15554225444794,12.0,0.0,1.87249994277954,0.0,0.0380082726478577,0.0,1.0,0.0,0.0,278.247619628906,1.0,3.32999992370605,1264.0,452.423400878906,0.0796421468257904,2.0,14.8811807632446,37.0,1.0,0.0,17.8111991882324,0.795919060707092,0.0,7.48611116409302,7.0,4.15879011154175,0.87985748052597,2.14877486228943,0.0,0.0,0.20412415266037,0.5,2.0,0.888561725616455,3.0,62.4926414489746,3.0,0.20412415266037,25.3234062194824,122.0,17.8112,26.3283672332764,7.48611111111111,2.0,39.0991134643555,0.0,4.15879017013232,0.5,4.8323769569397,1.0,40.5414886474609,1568.2294921875,1.0,3.04000782966614,0.0,5.68255567550659,31.9962768554688,12.0,0.0,2.34095144271851,7.62213659286499,0.0,1840.39624023438,0.0,25.0,0.130220592021942,2.0,23.0,2586.29077148438,45.0,0.0,2593.58520507812,46.5299987792969,0.0,530.383056640625,2162.2861328125,0.0,0.0,0.0,0.0,0.350529223680496,26.9245548248291,0.234708055853844,16.0061473846436,-0.145044833421707,-0.139843344688416,4.0,0.349584937095642,0.148508116602898,263.649322509766,-0.01019536703825,1017.40350341797,11.9884157180786,0.385550409555435,49.1202201843262,0.0,0.34260293841362,1.47285521030426,3.0621,0.0,0.5,0.666666686534882,0.0,0.0,8.0,444.684356689453,1.0,0.0,0.0,13.5811824798584,723.045227050781,0.152362748980522,0.0,52.275447845459,23.7825145721436,8.07384872436523,0.0,0.0,1.84704899787903,6.63018846511841,0.0,1.0,0.0,181.035049438477,2.30468845367432,4.53993988037109,0.0,-294.358276367188,0.591329634189606,2.7332706451416,3.20663666725159,-25.3377075195312,2.37744426727295,3.5062563419342,1.32212722301483,25.0,4.67604637145996,0.0,0.0,0.8866206407547,1.55034387111664,113.277137756348,49.36,0.361901521682739,0.179089859127998,25.0,-184.185684204102,1.49990940093994,0.0,4.16200017929077,3.0,0.847637236118317,5.52356195449829,-15.8542947769165,4.0,0.0,1.0,463.0,0.106586590409279,0.147498190402985,0.0,-0.333473980426788,11.0,0.0,88.0655,122.0,0.0,3.0,16.4493827819824,2.0,4.0,10.9711637496948
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,6.48749780654907,0.0,11.7832746505737,14.3224172592163,4.93752384185791,0.0,3.60103964805603,0.0,3.48827004432678,10.9992933273315,2.0,3.21497464179993,75.4600982666016,61.6464347839355,1.7698712348938,1.0,204.212997436523,1.65425360202789,12.0,1.06531405448914,10.0,5.69485330581665,0.0,0.0,0.386057108640671,0.600698351860046,75.6043930053711,-0.406835645437241,8.69190216064453,0.0,0.0,0.0,-0.0583511069417,12.3619976043701,0.125,0.0,0.0,0.286995559930801,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.326077342033386,0.0,0.0,0.0,0.0,0.0,574.030029296875,0.613942861557007,7.0,0.0,0.646986782550812,12.0,0.0,0.110399998724461,0.0,0.0500417314469814,0.0,0.0,0.0,0.0,160.19172668457,0.0,2.45000004768372,404.0,168.813629150391,0.0537110604345798,0.0,13.0570306777954,18.0,0.0,0.0,11.484375,10.777214050293,0.0,5.36507940292358,0.0,3.5,0.919285476207733,0.98559856414795,0.0,0.0,0.0,0.5,3.0,0.0,0.0,31.2809371948242,3.0,0.0,21.847728729248,74.0,11.484375,19.6719417572021,5.36507936507936,2.0,28.3438816070557,2.0,3.5,0.0,1.62954914569855,0.0,25.3438816070557,1104.96435546875,0.0,0.0,0.0,1.96420383453369,15.6719408035278,12.0,0.0,0.0,2.76322031021118,0.0,1239.86193847656,0.0,16.0,0.123573496937752,0.0,15.0,1581.14050292969,27.0,0.0,1375.40869140625,77.3399963378906,0.0,435.201690673828,951.536987304688,0.0,0.0,0.0,0.0,0.0403576269745827,14.078483581543,0.16666667163372,31.9720726013184,-0.0137823885306716,-0.00323288724757731,4.0,0.284517794847488,-0.00263429433107376,116.405433654785,-0.016160037368536,538.298889160156,11.8500003814697,0.499420046806335,55.3677215576172,0.0,0.367036581039429,1.42128670215607,3.0022,0.0,0.0,0.0,0.0,0.0,8.0,313.605743408203,1.0,0.0,0.0,8.99824714660645,330.484771728516,0.148009970784187,0.0,34.2215156555176,25.5616207122803,5.44482946395874,0.100000001490116,0.0,0.897750914096832,4.38706636428833,0.0,0.0,0.0,197.200317382812,1.01845073699951,3.01163721084595,0.0,-207.814117431641,0.595789313316345,1.23275125026703,2.02431726455688,-29.8060989379883,1.59137761592865,0.0121881598606706,0.807720065116882,16.0,1.53261888027191,0.0,0.0,0.476289659738541,0.0,100.73112487793,77.34,0.105317510664463,0.117761731147766,16.0,-106.152717590332,0.769272267818451,0.0,0.731000006198883,0.0,0.851990044116974,4.90689039230347,-15.225136756897,2.0,0.0,2.0,240.0,0.0555555559694767,0.100116394460201,0.0,-0.30344232916832,9.0,0.0,65.8318,74.0,0.0,0.0,10.6733617782593,0.0,2.0,7.23718357086182
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,5.40972709655762,2.0,6.75491571426392,9.37021827697754,4.77893209457397,0.0,3.5890052318573,0.0,3.50350046157837,9.04888343811035,0.0,2.52724933624268,51.972900390625,38.8109817504883,1.74538421630859,0.0,168.106995582581,1.75920295715332,6.0,1.22914946079254,7.0,5.37238645553589,0.0,0.0,0.345609664916992,0.288611769676208,100.60750579834,-0.446281254291534,3.41278743743896,0.0,0.0,0.0,-0.0740667805075645,9.72190475463867,0.142857142857143,0.0,0.0387340895831585,0.297167658805847,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.406052380800247,0.0,0.0,0.0,0.0,0.0,420.029998779297,0.654390335083008,8.0,1.0,0.845005631446838,6.0,0.0,0.208299994468689,0.0,0.0585062392055988,0.0,1.0,0.0,0.0,113.086807250977,1.0,2.23000001907349,241.0,146.02751159668,0.0928386524319649,0.0,10.1106071472168,17.0,0.0,0.0,9.55102062225342,8.20064449310303,0.0,4.02216053009033,4.0,1.91999995708466,0.819725036621094,0.735702276229858,0.0,0.5,0.0,0.428571432828903,3.0,0.201184466481209,1.0,19.1844921112061,3.0,0.0,15.3234071731567,66.0,9.55102040816327,15.6604595184326,4.02216066481994,1.0,21.7670211791992,1.0,1.92,0.0,1.98881256580353,0.0,19.3246440887451,673.000671386719,1.0,1.41036784648895,0.0,2.75419497489929,13.6604595184326,6.0,0.0,1.09204828739166,3.0659646987915,1.0,770.127380371094,0.0,14.0,0.186269327998161,0.0,13.0,1032.09631347656,23.0,,884.0751953125,38.689998626709,0.0,315.099670410156,593.815002441406,0.0,0.0,0.117851130664349,0.0,0.38530245423317,14.7640695571899,0.234708055853844,15.996922492981,-0.269063860177994,0.0828628167510033,3.0,0.301472395658493,0.0217187218368053,128.362335205078,-0.0648484751582146,536.797241210938,11.8500003814697,0.494576841592789,55.1115570068359,0.0,0.290669023990631,1.46109187602997,1.6347,0.0,0.0,0.365148365497589,0.0,0.0,3.0,272.034759521484,0.75,1.0,0.0,7.06467485427856,351.27490234375,0.242015317082405,1.0,26.6739292144775,24.3214626312256,4.01208829879761,0.0,0.0,0.603998422622681,2.79323816299438,0.0,0.0,0.0,143.672424316406,0.697288453578949,1.96140730381012,0.0,-185.522323608398,0.560462713241577,0.635595858097076,1.23318195343018,-30.7900924682617,0.724303960800171,0.0433888882398605,0.392604529857635,14.0,2.94168281555176,0.0,0.0,0.21534937620163,0.0,59.7256622314453,38.69,0.207053765654564,0.163438007235527,14.0,-77.1229629516602,0.869918465614319,0.0,0.847000002861023,3.0,0.757984697818756,4.70043992996216,-12.7996635437012,2.0,0.0294627826660872,1.0,151.0,0.0580769516527653,0.061677772551775,1.0,-0.38378033041954,6.0,0.0,47.7218,66.0,0.0,1.0,9.25914859771729,0.0,2.0,6.30886173248291
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,2.12132024765015,0.0,2.14245438575745,3.77704095840454,1.5,0.0,1.06066012382507,0.0,5.73062038421631,6.16526651382446,0.0,0.75,27.3862991333008,7.27906847000122,1.63458657264709,0.0,74.0619983673096,0.0,6.0,0.0,3.0,5.71635961532593,0.0,0.0,0.301555812358856,0.0,27.3318557739258,-0.123785085976124,6.08364343643188,0.0,0.0,0.0,-0.0381404533982277,0.0,0.0,0.0,0.0,0.643164932727814,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.396527409553528,0.0,1.0,0.0,0.0,0.0,91.0100021362305,0.698444187641144,6.0,0.0,0.286703050136566,6.0,0.0,-0.281399995088577,0.0,0.0442636981606483,0.0,0.0,0.0,0.0,43.4304084777832,2.0,1.89999997615814,27.0,17.8276672363281,6.14148509825441e-10,0.0,2.75238943099976,3.0,0.0,0.0,4.16666650772095,17.5788917541504,0.0,2.22222232818604,0.0,1.33333337306976,0.445632696151733,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.5020272731781,1.0,0.0,6.35998821258545,24.0,4.16666666666667,6.33237028121948,2.22222222222222,1.0,6.33237028121948,0.0,1.33333333333333,0.0,0.0,0.0,3.16618514060974,211.321029663086,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,211.235198974609,0.0,6.0,0.43276908993721,0.0,6.0,211.081634521484,11.0,0.0,105.502426147461,12.8900003433228,0.0,222.030624389648,0.0,0.0,0.0,0.0,0.0,0.0791397169232368,6.78603506088257,0.125,14.0030765533447,-0.0437007546424866,0.000813454913441092,0.0,0.0,0.00331744039431214,98.9690704345703,0.0,102.360336303711,11.8500003814697,0.588813722133636,20.5485038757324,0.0,0.175423175096512,1.55549144744873,1.0816,0.0,0.0,0.0,0.0,0.0,5.0,174.165771484375,0.0,0.0,0.0,3.33396482467651,71.4929809570312,0.109606929123402,1.0,13.2339649200439,11.0377054214478,1.84973108768463,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.0,75.1967010498047,0.0,0.566487431526184,0.0,-30.8673553466797,0.570150315761566,0.0,0.312602013349533,-9.51079845428467,0.172132596373558,0.079185962677002,0.0,6.0,0.0,0.0,0.0,0.0,0.0,18.7512359619141,12.89,0.145878687500954,0.203332528471947,6.0,-7.69716024398804,2.3196640164258e-09,0.0,-0.0410000011324883,0.0,0.890393078327179,3.58496260643005,-2.37163615226746,0.0,0.0,0.0,36.0,0.0286887660622597,0.0,0.0,-0.264029264450073,2.0,0.0,24.237,24.0,0.0,0.0,4.24264049530029,0.0,0.0,3.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,4.16961240768433,0.0,3.32650780677795,6.00759363174438,3.03412985801697,0.0,2.33534574508667,0.0,0.750065922737122,8.05840015411377,0.0,1.34171581268311,8.38790035247803,16.9173545837402,2.49676299095154,0.0,130.081996917725,0.565641164779663,6.0,0.240562617778778,5.0,3.64778113365173,0.0,0.0,0.470892876386642,0.246155083179474,0.0,-0.245068863034248,3.96540641784668,0.0,1.0,0.0,-0.044475581496954,4.29827976226807,0.1,0.0,0.0480260848999023,0.243461221456528,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.240526169538498,0.0,0.0,0.0,0.0,0.0,199.029998779297,0.52910715341568,9.0,0.0,0.275365591049194,6.0,1.0,0.595399975776672,0.0,0.0262533370405436,0.0,0.0,0.0,0.0,52.8828048706055,0.0,1.89999997615814,114.0,27.5220317840576,0.030681699514389,1.0,2.62394881248474,12.0,2.0,0.0,8.10000038146973,11.1560001373291,0.0,3.40828394889832,2.0,1.99111115932465,0.567712366580963,0.705118358135223,0.0,0.0,0.0,0.400000005960464,2.0,0.232307806611061,0.0,9.37886428833008,0.0,0.0,11.9089260101318,46.0,8.1,11.2731170654297,3.40828402366864,0.0,14.7710237503052,0.0,1.99111111111111,0.0,1.49826681613922,0.0,13.8269233703613,416.365631103516,0.0,1.3731781244278,0.0,2.17455840110779,10.1587371826172,6.0,0.0,1.41421353816986,2.13370633125305,0.0,455.863525390625,0.0,10.0,0.415601164102554,0.0,10.0,567.701110839844,17.0,0.0,467.438720703125,34.1399993896484,0.0,316.144348144531,224.225357055664,0.0,0.0,0.0,0.0,0.0564448907971382,8.90844917297363,0.0833333358168602,15.9959192276001,-0.00296586193144321,-0.0134109333157539,2.0,0.131445854902267,-0.00380472932010889,18.4041118621826,-0.00809740088880062,164.532409667969,11.8900003433228,0.568038403987885,22.3605480194092,0.0,0.165287867188454,1.3921138048172,2.4264,0.0,0.5,0.0,0.0,0.0,4.0,167.274230957031,0.666666686534882,0.0,0.0,5.57311105728149,87.0552749633789,0.0,0.0,19.6915512084961,8.29984474182129,2.91610550880432,0.0,1.0,0.463156819343567,2.04359650611877,0.0,0.0,0.0,148.8701171875,0.491504997014999,1.31215047836304,0.0,-77.4771347045898,0.583549201488495,0.390184938907623,0.768270313739777,-14.0607032775879,0.382261961698532,0.354501157999039,0.118254981935024,10.0,1.0,0.0,0.0,0.0327086187899113,0.0,47.0644454956055,45.82,0.16107976436615,0.24844266474247,10.0,-24.4939594268799,0.184323191642761,0.0,3.00600004196167,0.0,1.0,4.32192802429199,-4.44521188735962,1.0,0.0,0.0,76.0,0.0277777779847383,0.0402003787457943,0.0,-0.137175694108009,4.0,0.0,40.001,46.0,0.0,1.0,7.56047773361206,0.0,1.0,4.71521425247192
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,1.73205077648163,0.0,0.803443610668182,2.23530030250549,0.0,0.0,0.0,0.0,13.1912479400635,11.954273223877,0.0,0.0,29.7896995544434,4.29628658294678,0.803375363349915,0.0,251.722997665405,0.0,0.0,0.0,2.0,8.25382423400879,0.0,0.0,0.817894101142883,4.37358903884888,18.8062934875488,-0.243361443281174,0.0,0.0,0.0,0.0,-0.0811204761266708,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.445790529251099,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.182105883955956,0.0,0.0,0.0541849508881569,0.0,0.0,2.228600025177,0.0,0.0237243063747883,0.0,1.0,0.0,0.0,16.2511653900146,0.0,1.24000000953674,9.0,4.8354754447937,0.281161904335022,0.0,2.11716175079346,0.0,0.0,0.0,4.0,23.8058109283447,0.0,1.33333337306976,3.0,,0.514211237430573,0.577350258827209,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.65532243251801,0.0,0.0,133.774276733398,12.0,4.0,19.9580268859863,1.33333333333333,0.0,132.774276733398,0.0,0.0,0.0,0.0,0.0,0.0,347.385314941406,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,296.05615234375,0.0,3.0,0.359403789043427,0.0,4.0,204.55891418457,5.0,0.0,0.0,0.0,0.0,279.924682617188,0.0,0.0,0.0,0.0,0.0,0.0976382568478584,4.96320676803589,0.0,78.9204025268555,-0.073228694498539,0.0244095642119646,0.0,0.0,0.0,-189.929626464844,0.0,88.8863220214844,11.9998188018799,0.400003969669342,31.320384979248,0.0,0.0195757336914539,1.24584376811981,2.4547,3.0,0.0,0.0,0.0,0.0,0.0,54.4006690979004,1.0,0.0,0.0,6.46923351287842,16.1867218017578,0.0629539489746094,0.0,11.57679271698,7.08718490600586,3.40168023109436,0.0,0.0,0.0,6.68076753616333,0.0,0.0,0.0,244.330307006836,0.0,0.0,0.0,-72.6996002197266,0.400049239397049,0.0,0.0,-24.2332000732422,0.0,4.96665811538696,0.0,3.0,0.0,0.0,0.0,0.0,0.0,72.9890289306641,0.0,0.243977874517441,0.701427280902863,3.0,-21.7176208496094,0.628481268882751,0.0,3.08800005912781,0.0,0.93704605102539,3.0,-7.23920726776123,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.134466677904129,1.0,3.0,30.569,12.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,3.37132024765015,1.0,1.91015386581421,3.79043197631836,1.95710682868958,0.0,1.33210682868958,0.0,10.9099311828613,8.31650638580322,0.0,0.5,22.3278007507324,9.63075733184814,1.27353286743164,0.0,116.096999168396,0.0,0.0,0.0,3.0,5.98199987411499,0.0,0.0,0.458583474159241,0.365569025278091,50.6619682312012,-0.311529815196991,2.38110160827637,0.0417188480496407,0.0,0.0,-0.0762447044253349,0.0,0.0,0.0,0.0,0.397013247013092,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.510123610496521,1.0,0.0,0.0,0.0,0.0,127.040000915527,0.541416525840759,4.0,0.0,0.367800831794739,0.0,0.0,-0.657599985599518,0.0,0.0430897697806358,0.0,0.0,0.0,0.0,61.8260269165039,0.0,1.35000002384186,39.0,42.000316619873,0.160072848200798,2.0,4.92055416107178,4.0,2.0,0.0,5.14285707473755,9.12433433532715,0.0,1.5,0.0,1.1851851940155,0.364775598049164,1.20710682868958,0.0,0.0,0.25,0.333333343267441,3.0,0.0,3.0,4.36433076858521,3.0,0.0,15.4511604309082,34.0,5.14285714285714,16.6710758209229,1.5,3.0,16.9913463592529,0.0,1.18518518518519,0.0,1.20710682868958,0.0,5.32836771011353,355.687530517578,0.0,0.0,0.0,1.45710682868958,0.0,0.0,0.0,0.0,0.5,0.0,378.366729736328,0.0,7.0,0.335986196994781,0.0,7.0,506.468109130859,13.0,0.0,164.179504394531,,0.0,287.262725830078,0.0,0.0,0.0,0.125,0.0,0.27516970038414,14.9512424468994,0.25,31.9720706939697,-0.162889316678047,0.111723847687244,0.0,0.125,-0.0864193812012672,27.9913368225098,0.0,229.562591552734,11.9970207214355,0.72333836555481,40.3260650634766,0.0,0.127955704927444,1.8522664308548,0.8173,0.0,0.5,1.0,0.0,0.0,0.0,182.9580078125,0.5,0.0,0.0,4.21317529678345,124.288986206055,0.149920895695686,1.0,14.5867576599121,14.5610971450806,2.96380305290222,0.0,0.0,0.403014659881592,2.42603993415833,0.0,0.0,0.0,154.966674804688,0.446163654327393,1.5402774810791,0.0,-105.273612976074,0.618804454803467,0.0834376960992813,1.02061414718628,-25.7649669647217,0.20437978208065,0.432437747716904,0.0,7.0,0.0,0.0,0.0,0.0,0.0,52.3670654296875,51.75,0.267782419919968,0.394151657819748,7.0,-35.5745506286621,0.60674524307251,0.0,-0.78600001335144,0.0,0.850079119205475,3.80735492706299,-8.706618309021,0.0,0.125156536698341,0.0,34.0,0.102189891040325,0.0208594240248203,0.0,-0.297142624855042,2.0,0.0,24.4,34.0,0.0,0.0,5.3284273147583,0.0,0.0,3.20710682868958
-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%29,5.60484266281128,0.0,5.97867965698242,8.68541812896729,3.85904479026794,0.0,2.49027848243713,0.0,1.73524856567383,8.88825702667236,0.0,2.07856464385986,50.4095001220703,35.7566680908203,1.87428510189056,0.0,172.094995498657,1.142218708992,6.0,0.638022303581238,8.0,3.89729380607605,0.0,0.0,0.441445916891098,0.27802911400795,221.802993774414,-0.652853071689606,4.55655384063721,0.0,0.0,0.0,-0.113170281052589,9.3907413482666,0.153846153846154,0.0,0.0166666675359011,0.241906017065048,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.315349638462067,0.0,0.0,0.0,0.0,0.0,285.040008544922,0.558554112911224,13.0,3.0,0.826044023036957,6.0,0.0,0.202900007367134,0.0,0.0729190781712532,0.0,0.0,0.0,0.0,85.3250732421875,1.0,2.00999999046326,270.0,126.186996459961,0.095844991505146,0.0,11.1391630172729,15.0,1.0,2.0,11.0769233703613,7.00632524490356,0.0,5.02422142028809,5.0,3.70370364189148,0.731381952762604,1.08377695083618,0.0,0.0,0.0,0.5,3.0,0.16666667163372,0.0,17.7429809570312,4.0,0.0,16.0978755950928,60.0,11.0769230769231,14.3283681869507,5.0242214532872,2.0,19.7670211791992,2.0,3.7037037037037,0.0,1.8026887178421,1.0,17.7670211791992,593.827270507812,3.0,0.0,0.0,1.80753147602081,11.6604595184326,6.0,0.0,0.0,2.51422595977783,0.0,652.186828613281,0.0,13.0,0.215796753764153,0.0,13.0,816.09326171875,21.0,,706.653442382812,77.7600021362305,0.0,169.043045043945,450.573394775391,0.0,0.0,0.0,0.0,0.318831235170364,9.70365619659424,0.0680413842201233,15.9979238510132,-0.13157656788826,-0.0491743870079517,3.0,0.184195280075073,0.0268169119954109,45.7712707519531,0.0216596145182848,578.021057128906,11.8500003814697,0.568796634674072,72.7322845458984,0.0,0.266268700361252,1.48909020423889,-0.1391,0.0,1.16340255737305,0.0,0.0,0.0,3.0,218.308654785156,1.0,0.0,0.0,6.63664054870605,322.856018066406,0.567494511604309,0.0,24.3823432922363,28.5001316070557,3.52366209030151,0.0,0.0,0.391465961933136,2.41972279548645,0.0,1.0,0.0,172.537384033203,0.371276557445526,1.4178307056427,0.0,-255.165023803711,0.604943990707397,0.387579053640366,0.811644434928894,-44.2321548461914,0.520403027534485,0.0411684103310108,0.213545233011246,13.0,2.10257887840271,0.0,0.0,0.0839137211441994,0.0,67.4355545043945,80.59,0.283392518758774,0.191587507724762,13.0,-99.7302398681641,0.832453846931458,0.0,0.888000011444092,3.0,0.432505458593369,4.70043992996216,-17.2879619598389,2.0,0.0,3.0,157.0,0.0240562614053488,0.0354054644703865,2.0,-0.358746975660324,7.0,0.0,44.4991,60.0,0.0,1.0,9.8449354171753,0.0,2.0,6.09222412109375
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,5.23425960540771,0.0,3.79553270339966,6.9647274017334,3.22385358810425,0.0,2.60283207893372,0.0,0.206383436918259,11.1936283111572,1.0,1.44946920871735,45.7070999145508,26.1064777374268,2.59835267066956,0.0,162.148998260498,0.643283069133759,6.0,0.291666656732559,5.0,6.84830188751221,0.0,0.0,0.436189651489258,0.629570722579956,90.2852935791016,-0.405509054660797,3.96540641784668,0.0417188480496407,1.0,0.0,-0.0640077441930771,4.29827976226807,0.0909090909090909,0.0,0.15211795270443,0.241771131753922,5.0,2.0,0.0,0.0120431939139962,0.0,0.0,0.0,0.33121246099472,1.0,0.0,0.0,0.0,0.0,290.040008544922,0.563810348510742,10.0,0.0,0.524153172969818,6.0,0.0,0.466500014066696,0.0,0.0388715714216232,0.0,0.0,0.0,0.0,66.1347274780273,0.0,1.78999996185303,144.0,61.4829559326172,0.0819618701934814,1.0,4.55961990356445,14.0,2.0,0.0,9.09090900421143,3.75263404846191,0.0,3.1640625,3.0,2.21453285217285,0.643417239189148,1.71957874298096,0.0,0.0,0.288675129413605,0.400000005960464,3.0,0.436886727809906,0.0,13.5120315551758,3.0,0.117851130664349,19.036678314209,54.0,9.09090909090909,19.8960475921631,3.1640625,3.0,22.0513401031494,1.0,2.21453287197232,0.0,2.20162796974182,0.0,20.670093536377,761.375793457031,0.0,1.3731781244278,0.0,3.56146049499512,15.1608924865723,6.0,0.0,1.41421353816986,3.7814040184021,0.0,843.058532714844,0.0,11.0,0.373073130846024,0.0,11.0,1152.40539550781,20.0,0.0,942.433166503906,68.5400009155273,0.0,252.205001831055,599.794250488281,0.0,0.0,0.0,0.0,0.169199109077454,15.6548633575439,0.0833333358168602,31.9748306274414,-0.0841917917132378,0.00404110085219145,2.0,0.125,0.00722408667206764,43.7088394165039,-0.0117917191237211,318.400268554688,11.9989995956421,0.517147123813629,35.235164642334,0.0,0.158723756670952,1.39824736118317,1.7232,0.0,0.5,0.0,0.0,0.0,4.0,193.099563598633,0.666666686534882,0.0,0.0,6.57035779953003,179.517364501953,0.263614177703857,0.0,23.9251365661621,13.313136100769,3.96952366828918,0.0,0.0,1.03398418426514,3.17026138305664,0.0,0.0,0.0,149.390716552734,1.31968402862549,2.00207042694092,0.0,-138.882904052734,0.549887776374817,1.09015297889709,1.31685650348663,-21.9220294952393,0.57724392414093,0.217622250318527,0.229023486375809,11.0,1.0,0.0,0.0,0.0912318602204323,0.0,51.1648712158203,68.54,0.322031021118164,0.256616741418839,11.0,-47.566047668457,0.570842087268829,0.0,-0.377999991178513,0.0,0.736385822296143,4.45943164825439,-7.50808238983154,1.0,0.0,1.0,85.0,0.0277777779847383,0.0518641658127308,0.0,-0.290083706378937,4.0,0.0,42.5964,54.0,0.0,1.0,8.48312759399414,0.0,1.0,5.01585531234741
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,6.0347375869751,0.0,8.9082088470459,11.4512786865234,4.93508815765381,0.0,3.76968121528625,0.0,2.15033602714539,9.02811431884766,0.0,3.02161502838135,64.6376037597656,45.9195938110352,1.9230283498764,0.0,188.144995689392,1.68752896785736,12.0,1.10703253746033,10.0,3.40496802330017,0.0,0.0,0.495340555906296,0.241202265024185,8.80627727508545,-0.4210304915905,11.3306121826172,0.0,0.0,0.0,-0.0356555618345737,10.1704950332642,0.1875,0.0,0.0,0.30444672703743,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.379916250705719,0.0,0.0,0.0,0.0,0.0,466.029998779297,0.504659473896027,15.0,0.0,0.428951412439346,12.0,0.0,1.02269995212555,0.0,0.0338557995855808,0.0,0.0,0.0,0.0,111.393997192383,0.0,2.45000004768372,408.0,94.6828842163086,0.0541460253298283,0.0,7.47302532196045,18.0,1.0,0.0,11.484375,2.68104219436646,0.0,5.91499996185303,2.0,3.5,0.916371881961823,0.61237245798111,0.0,0.0,0.0,0.5,3.0,0.0,0.0,23.846549987793,2.0,0.0,16.4944458007812,72.0,11.484375,17.0520210266113,5.915,1.0,21.3292026519775,1.0,3.5,0.0,1.30585181713104,0.0,19.6612949371338,813.424011230469,1.0,0.0,0.0,1.79898548126221,14.1627397537231,12.0,0.200000002980232,0.0,2.14255714416504,0.0,907.79736328125,0.0,16.0,0.167931318283081,0.0,15.0,1140.24304199219,25.0,0.0,998.515747070312,41.4599990844727,0.0,461.013916015625,713.195434570312,0.0,0.0,0.0,0.0,0.073395237326622,12.55006980896,0.185395404696465,15.9949188232422,-0.00834529846906662,-0.0181333404034376,3.0,0.19001992046833,-0.00537424627691507,4.37821006774902,-0.0232508424669504,399.338653564453,11.8500003814697,0.55060476064682,32.6578407287598,1.0,0.333442002534866,1.49075615406036,3.8281,0.0,0.0,0.0,0.0,0.0,9.0,237.099197387695,1.0,0.0,0.0,8.05161476135254,201.530029296875,0.0187439303845167,0.0,30.7899303436279,15.9061393737793,4.63823175430298,0.0,0.0,0.392278760671616,3.12918663024902,0.0,0.0,1.0,232.720993041992,0.454688489437103,2.03517818450928,0.0,-197.808639526367,0.560235202312469,0.462386935949326,1.29377436637878,-16.7517032623291,0.855744063854218,1.04591524600983,0.347172290086746,16.0,0.965489387512207,0.0,0.0,0.18889881670475,0.0,109.337020874023,41.46,0.107915632426739,0.157541796565056,16.0,-92.9344940185547,0.620041191577911,0.0,1.54799997806549,0.0,0.981256067752838,4.90689039230347,-7.87028837203979,3.0,0.0,1.0,240.0,0.0598527938127518,0.0423489958047867,0.0,-0.258832335472107,9.0,0.0,61.6217,72.0,0.0,0.0,10.5102252960205,0.0,3.0,7.38134145736694
-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%29,5.56690359115601,0.0,3.85537123680115,8.04650020599365,4.78266382217407,0.0,3.48384523391724,0.0,3.59572339057922,10.0260066986084,0.0,2.33338594436646,50.8755989074707,45.3192977905273,2.30224013328552,0.0,186.109996795654,1.23774707317352,0.0,0.485082000494003,7.0,3.43913173675537,0.0,0.0,0.274574011564255,0.504850447177887,74.95068359375,-0.403183996677399,0.0,0.0,3.0,0.0,-0.0520370043814182,1.31037068367004,0.214285714285714,0.0,0.11761175096035,0.236307725310326,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.0,0.445927143096924,0.0,0.0,0.0,0.0,0.0,659.070007324219,0.725425958633423,3.0,1.0,1.06521427631378,5.0,0.0,-0.651400029659271,0.0,0.0461593233048916,0.0,2.0,0.0,2.0,128.387145996094,1.0,1.46000003814697,290.0,188.523468017578,0.234746664762497,1.0,8.16935729980469,20.0,1.0,0.0,12.0714282989502,5.12135934829712,0.0,5.18559551239014,4.0,2.53439998626709,0.753165721893311,0.95430064201355,0.0,0.0,0.0,0.428571432828903,6.0,0.298720806837082,1.0,20.5070362091064,7.0,0.0,17.3488788604736,66.0,12.0714285714286,16.7412128448486,5.18559556786704,5.0,22.3222961425781,1.0,2.5344,0.56462162733078,2.49289393424988,0.0,24.1250953674316,736.0771484375,1.0,0.877205312252045,0.0,4.02668571472168,23.8999347686768,0.0,0.766309440135956,3.22147059440613,5.20361995697021,0.0,841.888000488281,2.49804949760437,14.0,0.28611695766449,0.0,14.0,1151.95495605469,29.0,0.0,1043.10559082031,83.0800018310547,0.0,345.741302490234,845.218017578125,0.0,0.0,0.096225045621395,0.0,0.391011476516724,21.9761047363281,0.207336157560349,16.0168743133545,-0.272973328828812,0.100071474909782,0.0,0.332864671945572,-0.01543696410954,189.669799804688,0.019749078899622,617.743347167969,11.9989995956421,0.437990427017212,41.3104057312012,2.0,0.109352290630341,1.3767626285553,0.4721,0.0,0.16666667163372,0.0,0.0,0.0,0.0,305.180877685547,0.75,1.0,0.0,8.50612354278564,448.127075195312,0.178160488605499,1.0,29.425895690918,19.4188575744629,4.26829099655151,0.0,0.0,1.07209658622742,3.24603772163391,0.0,1.0,1.0,115.511085510254,1.40965557098389,2.34876751899719,0.0,-169.616271972656,0.49284502863884,1.46473157405853,1.54638803005219,-21.8915500640869,0.87148255109787,0.424321949481964,0.347991019487381,14.0,2.38110160827637,0.0,0.0,0.0968829467892647,0.0,48.5945854187012,83.08,0.174828320741653,0.14925642311573,14.0,-71.3562088012695,1.88888919353485,0.0,0.00999999977648258,0.0,0.821839511394501,4.80735492706299,-9.20959949493408,3.0,0.0527046285569668,2.0,145.0,0.102627165615559,0.119389027357101,0.0,-0.347060590982437,6.0,0.0,52.4958,66.0,0.0,0.0,10.7151784896851,0.0,3.0,6.61259078979492
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.0,0.0,1.41951215267181,2.6099739074707,0.5,0.0,0.0,0.0,0.281025022268295,8.54524803161621,0.0,0.0,26.6226005554199,5.06537866592407,0.789913892745972,0.0,183.829998016357,0.0,0.0,0.0,3.0,6.54528713226318,0.0,0.0,0.645502924919128,0.0,0.0,-0.183090403676033,1.0,0.0,0.0,0.0,-0.0915452018380165,0.0,0.333333333333333,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.500000059604645,0.0,0.0,0.0,0.0,0.0,37.0200004577637,0.354497075080872,0.0,0.0,0.100549526512623,0.0,0.0,1.80079996585846,0.0,0.0166717935353518,0.0,0.0,0.0,0.0,22.428316116333,0.0,1.46000003814697,10.0,6.36156606674194,0.153468176722527,2.0,1.05479085445404,1.0,0.0,0.0,4.0,40.5910453796387,0.0,3.0,4.0,4.0,0.653962552547455,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,2.0,2.00627326965332,0.0,0.0,90.5161819458008,10.0,4.0,14.3053512573242,3.0,0.0,13.3053512573242,0.0,4.0,0.0,0.0,0.0,44.2580909729004,231.67333984375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,184.801040649414,0.0,3.0,0.302652031183243,0.0,4.0,111.886520385742,8.0,0.0,42.9221534729004,0.0,0.0,251.531295776367,0.0,0.0,0.0,0.0,0.0,0.0663592517375946,6.95282793045044,0.0,78.91943359375,-0.0165898129343987,-0.0331796258687973,0.0,0.0,0.0165898129343987,-73.1970825195312,0.0,71.3443145751953,11.9989070892334,0.799133241176605,27.2199611663818,0.0,0.157909855246544,1.70617508888245,1.7762,2.0,0.0,0.0,0.0,0.0,0.0,89.167106628418,0.5,0.0,0.0,5.34213542938232,25.2913513183594,0.0,0.0,12.2871723175049,4.19347763061523,3.27746033668518,0.0,0.0,0.0,1.96396100521088,0.0,0.0,0.0,162.364181518555,0.0,1.92857146263123,0.0,-46.0529670715332,0.407041698694229,0.0,0.0,-23.0264835357666,0.0,3.24288058280945,0.0,3.0,0.0,0.0,0.0,0.0,0.0,40.839672088623,0.0,0.0982715487480164,0.168603703379631,3.0,-11.5837621688843,0.400547921657562,0.0,2.41599988937378,2.0,1.0,3.0,-5.79188108444214,1.0,0.0,0.0,14.0,0.0,0.0,0.0,-0.192232117056847,2.0,2.0,27.588,10.0,0.0,0.0,3.41421365737915,0.0,1.0,1.91421353816986
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,1.92166829109192,0.0,1.79448676109314,3.44336032867432,1.39384686946869,0.0,0.288675129413605,0.0,0.0,9.03900241851807,0.0,0.0,29.6690998077393,8.27052211761475,0.92996746301651,0.0,142.391996383667,0.0,0.0,0.0,4.0,5.65861177444458,0.0,0.0,0.654118299484253,0.327326834201813,0.0,-0.332752704620361,0.5,0.0,0.0,0.0,-0.11096403002739,2.0,0.4,0.0,0.0,0.336679548025131,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.336219489574432,0.0,0.0,0.0,0.0,0.0,70.0299987792969,0.345881730318069,0.0,0.0,0.175951480865479,0.0,0.0,2.2056999206543,0.0,0.018677981570363,0.0,1.0,0.0,0.0,27.3401203155518,0.0,1.46000003814697,31.0,13.908034324646,0.208780407905579,2.0,1.47639560699463,4.0,0.0,0.0,6.0,22.1470375061035,0.0,3.20000004768372,6.0,3.0,0.602641463279724,0.288675129413605,0.0,0.0,0.0,0.5,0.0,0.0,2.0,3.62744116783142,0.0,0.0,29.1382598876953,20.0,6.0,10.8552122116089,3.2,0.0,12.8069496154785,0.0,3.0,0.0,0.577350258827209,0.0,23.3289813995361,310.086273193359,0.0,0.0,0.0,0.288675129413605,8.71275329589844,0.0,0.0,0.0,0.0,0.0,289.183959960938,0.0,5.0,0.270075559616089,0.0,6.0,263.730133056641,11.0,0.0,160.229598999023,0.0,0.0,281.14892578125,32.0823135375977,0.0,3.0,0.0,0.0,0.149364098906517,6.72603511810303,0.0,34.9710578918457,-0.0248940158635378,-0.0746820494532585,0.0,0.0,-3.46944695195361e-18,-86.6603775024414,0.0248940158635378,143.021636962891,11.9986352920532,0.292324870824814,36.4487113952637,0.0,0.140858024358749,1.20786201953888,2.0714,3.0,0.0,0.0,0.0,0.0,0.0,97.244270324707,1.0,0.0,0.0,5.39324426651001,49.4685668945312,0.0,0.0,15.1539649963379,5.25129413604736,3.07471776008606,0.0,0.0,0.742307484149933,2.14031529426575,0.0,0.0,0.0,183.904647827148,0.420848786830902,1.70443499088287,0.0,-93.5530624389648,0.579317688941956,0.0,0.371153742074966,-31.197416305542,0.0,4.8651123046875,0.0,5.0,0.0,0.0,0.0,0.0,0.0,51.70458984375,0.0,0.114917285740376,0.192337721586227,5.0,-26.3023414611816,0.718906223773956,0.0,2.37899994850159,3.0,1.0,3.58496260643005,-8.77112007141113,2.0,0.0,0.0,29.0,0.0,0.0,0.0,-0.213589757680893,3.0,0.0,31.081,20.0,0.0,0.0,4.99156379699707,0.0,2.0,2.80806040763855
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,4.52476167678833,2.0,7.94942045211792,9.73247051239014,3.11615633964539,0.0,2.23589444160461,0.0,0.228222101926804,7.82463312149048,0.0,1.68728744983673,46.3440017700195,28.4202289581299,1.43048393726349,0.0,140.096996307373,0.877930760383606,6.0,0.518728733062744,7.0,4.68258380889893,0.0,0.0,0.322249978780746,0.185892507433891,48.0438461303711,-0.308397650718689,7.72895765304565,0.0,0.0,0.0,-0.0557930879294872,5.79553556442261,0.25,0.0,0.0,0.386612564325333,6.0,0.0,0.0,0.0,0.0,0.0,1.0,0.234399154782295,0.0,0.0,0.0,0.0,0.0,374.019989013672,0.677749991416931,7.0,0.0,0.648616015911102,6.0,0.0,0.621200025081635,0.0,0.0429848209023476,0.0,1.0,0.0,0.0,99.3244400024414,0.0,2.23000001907349,173.0,95.0548477172852,0.0362257175147533,2.0,6.29943656921387,10.0,0.0,0.0,7.63888883590698,14.2913522720337,0.0,3.59999990463257,2.0,2.5,0.773872077465057,0.40824830532074,0.0,0.333333343267441,0.0,0.428571432828903,2.0,0.0,2.0,14.6785516738892,2.0,0.0,12.5489377975464,54.0,7.63888888888889,13.3283681869507,3.6,1.0,13.3283681869507,0.0,1.97530864197531,0.0,0.577350258827209,0.0,11.7707452774048,466.648834228516,0.0,0.0,0.0,0.676977038383484,7.66418409347534,6.0,0.0,0.0,0.786566078662872,0.0,513.386840820312,0.0,12.0,0.146980568766594,0.0,11.0,542.556518554688,21.0,0.0,442.55859375,21.7600002288818,0.288675129413605,334.774993896484,295.777954101562,0.20412415266037,0.0,0.0,0.0,0.332309752702713,14.7640695571899,0.185395404696465,15.9977855682373,-0.144942864775658,-0.0865999087691307,1.0,0.19001992046833,0.081031359732151,136.092102050781,-0.00725120911374688,366.362854003906,11.9967565536499,0.420807272195816,37.8140449523926,0.0,0.362595289945602,1.24438059329987,1.4642,0.0,0.0,0.0,0.0,0.0,5.0,259.455474853516,0.75,0.0,0.0,6.19481182098389,248.302429199219,0.125500217080116,1.0,24.111930847168,16.4553985595703,3.74435687065125,0.0,0.0,0.174792468547821,2.57939863204956,0.0,0.0,0.0,123.36336517334,0.175430983304977,1.41479992866516,0.0,-118.060424804688,0.589174151420593,0.175288170576096,0.802116632461548,-21.3586444854736,0.504359722137451,0.385889440774918,0.207858890295029,12.0,0.333333343267441,0.16666667163372,0.0,0.104887083172798,0.0,47.2258186340332,21.76,0.10557546466589,0.109954178333282,12.0,-45.1957550048828,0.352565735578537,0.117851130664349,0.903999984264374,0.0,0.874499797821045,4.45943164825439,-8.17649173736572,3.0,0.0,0.0,134.0,0.0561312772333622,0.0408723466098309,0.0,-0.391406029462814,6.0,0.0,41.677,54.0,0.0,0.0,7.51866149902344,0.0,3.0,5.44948959350586
-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%29,4.57215070724487,0.0,6.03522920608521,8.76960849761963,2.9730658531189,0.0,2.75758361816406,0.0,4.96738719940186,9.25635623931885,0.0,1.56730246543884,45.2159996032715,32.1573715209961,2.31087398529053,0.0,160.156998634338,1.09929239749908,6.0,0.260491460561752,6.0,5.03663396835327,0.0,0.0,0.360716819763184,0.283186197280884,70.5181579589844,-0.360654324293137,1.65096366405487,0.0,1.0,0.0,-0.0678681805729866,4.24583578109741,0.181818181818182,0.0,0.0,0.344647526741028,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.301155000925064,0.0,2.0,0.0,0.0,0.0,331.040008544922,0.639283180236816,7.0,1.0,0.639172434806824,6.0,0.0,0.364499986171722,0.0,0.0413937643170357,0.0,0.0,0.0,0.0,92.1635055541992,1.0,1.78999996185303,158.0,92.1475372314453,0.0482924170792103,1.0,5.96761226654053,12.0,0.0,1.0,9.09090900421143,12.4947118759155,0.0,4.13265323638916,3.0,2.84444451332092,0.727985620498657,0.78147441148758,0.0,0.0,0.0,0.5,4.0,0.0,2.0,17.4812755584717,4.0,0.0,18.6221981048584,50.0,9.09090909090909,13.666618347168,4.13265306122449,2.0,19.9710292816162,2.0,2.84444444444444,0.0,1.04670643806458,0.0,16.5023097991943,607.968994140625,2.0,1.5,0.0,2.01430463790894,17.113899230957,6.0,0.5,0.711378633975983,2.10376572608948,0.0,654.817016601562,0.0,11.0,0.263509333133698,0.0,11.0,804.480102539062,21.0,0.0,685.703125,84.8099975585938,0.0,309.175048828125,479.592437744141,0.0,0.0,0.0,0.0,0.214425042271614,15.8520698547363,0.0680413842201233,31.972677230835,-0.158298835158348,0.106770150363445,3.0,0.184195280075073,-0.0777667835354805,105.769760131836,0.0244564302265644,379.62744140625,11.9984836578369,0.328689247369766,41.4860191345215,0.0,0.266148686408997,1.23376405239105,1.4234,0.0,0.0,0.0,1.0,0.0,1.0,242.731491088867,1.0,0.0,0.0,7.17484521865845,242.689437866211,0.185724049806595,1.0,24.8899307250977,15.7169313430786,3.92686486244202,0.0,0.0,0.347735911607742,2.66748070716858,0.0,0.0,0.0,136.961730957031,0.562226474285126,1.46000862121582,0.0,-136.938003540039,0.603919804096222,0.506179809570312,1.08458745479584,-25.7690887451172,0.531938850879669,0.132860243320465,0.323128581047058,11.0,1.5,0.0,0.0,0.0703119933605194,0.0,52.0034408569336,84.81,0.224180117249489,0.219496220350266,11.0,-51.9944343566895,0.42350560426712,0.0,0.88400000333786,3.0,0.814275979995728,4.45943164825439,-9.784348487854,2.0,0.0,1.0,103.0,0.0144337564706802,0.0360260978341103,0.0,-0.344624102115631,5.0,0.0,44.9438,50.0,1.0,0.0,8.26758480072021,0.0,2.0,5.21954536437988
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,4.06383609771729,1.0,5.7138843536377,8.25429439544678,3.13352584838867,0.0,2.33458280563354,0.0,2.85794997215271,8.20251178741455,1.0,1.39430165290833,45.4310989379883,25.3658027648926,2.37780356407166,0.0,126.093997001648,0.830066502094269,6.0,0.144337564706802,6.0,4.83613586425781,0.0,0.0,0.221239015460014,0.308925569057465,33.3917846679688,-0.190544858574867,1.65096366405487,0.0,2.0,0.0,-0.0351956710219383,5.85380077362061,0.1,0.0,0.0196418557316065,0.402958989143372,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.212483614683151,0.0,0.0,0.0,0.0,0.0,351.019989013672,0.778760969638824,8.0,0.0,0.670717597007751,6.0,0.0,0.154499992728233,0.0,0.0458852164447308,0.0,0.0,0.0,0.0,98.7248764038086,0.0,2.11999988555908,116.0,85.0280227661133,0.0196996238082647,1.0,5.81694793701172,12.0,0.0,0.0,8.10000038146973,4.94607639312744,0.0,3.40828394889832,2.0,1.99111115932465,0.765669405460358,0.6910440325737,0.0,0.0,0.0,0.5,2.0,0.117851130664349,0.0,14.9022560119629,2.0,0.0,11.1344566345215,46.0,8.1,10.8303689956665,3.40828402366864,1.0,13.9965543746948,1.0,1.99111111111111,0.16666667163372,1.40924251079559,0.0,13.5500202178955,493.043334960938,0.0,2.0800838470459,0.0,1.94750583171844,7.83064794540405,6.0,0.0,2.24957680702209,2.06838130950928,0.0,535.8583984375,0.0,10.0,0.288068681955338,0.0,10.0,677.41455078125,21.0,,567.162963867188,35.25,0.0,322.658386230469,275.319580078125,0.0,0.0,0.0,0.0,0.1712396889925,13.2812767028809,0.0680413842201233,15.9949169158936,-0.0904800891876221,-0.0292728636413813,3.0,0.184195280075073,0.0512384288012981,198.505798339844,-0.00884069968014956,306.652648925781,11.9934787750244,0.424137830734253,28.8688640594482,0.0,0.26917377114296,1.15394222736359,1.5858,0.0,0.0,0.0,0.0,0.0,3.0,277.277984619141,1.0,0.0,0.0,6.21764945983887,238.809112548828,0.0937839299440384,0.0,23.316722869873,16.337438583374,3.1390814781189,0.0,0.0,0.464345902204514,2.24540448188782,0.0,0.0,0.0,78.7721862792969,0.529958724975586,1.3852037191391,0.0,-67.8435287475586,0.517320811748505,0.466113746166229,0.853774070739746,-12.5314245223999,0.443124085664749,0.023870250210166,0.219724088907242,10.0,1.65096366405487,0.0,0.0,0.0253119710832834,0.0,28.0468502044678,35.25,0.0929321274161339,0.144185394048691,10.0,-24.1556987762451,0.162606492638588,0.0,0.955999970436096,0.0,0.906216084957123,4.32192802429199,-4.46181583404541,1.0,0.0,1.0,84.0,0.0240562614053488,0.0477660782635212,0.0,-0.347108125686646,5.0,0.0,42.1434,46.0,0.0,1.0,7.56047773361206,0.0,1.0,4.73638200759888
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,4.56383609771729,0.0,4.96897983551025,7.59471130371094,2.83177065849304,0.0,2.19782185554504,0.0,0.110576890408993,7.97563409805298,0.0,1.03780853748322,33.7650985717773,30.3724594116211,1.61853218078613,0.0,166.0759973526,0.396574229001999,0.0,0.136082768440247,7.0,3.21959161758423,0.0,0.0,0.458023548126221,0.163880184292793,26.2421169281006,-0.430612087249756,1.0,0.0,1.0,0.0,-0.0637919381260872,0.81649661064148,0.545454545454545,1.0,0.0176776703447104,0.293269574642181,0.0,0.0,0.0,0.0,0.0,0.333333343267441,1.0,0.496114581823349,0.0,0.0,0.0,0.0,0.0,268.079986572266,0.541976451873779,9.0,0.0,0.509540617465973,0.0,1.0,-0.343699991703033,0.0,0.0327770449221134,0.0,0.0,0.0,1.0,75.8285903930664,0.0,1.01999998092651,217.0,71.2904510498047,0.132618546485901,2.0,4.58587694168091,13.0,3.0,0.0,12.0,7.69601392745972,0.0,6.50887584686279,12.0,5.32544374465942,0.578260183334351,0.810617208480835,0.0,0.0,0.0,0.428571432828903,7.0,0.117851130664349,2.0,14.6773929595947,5.0,0.0,16.123348236084,48.0,12.0,14.0451154708862,6.50887573964497,3.0,17.179573059082,2.0,5.32544378698225,0.0,1.2741539478302,0.0,16.4330615997314,402.640899658203,2.0,1.41421353816986,0.0,1.91036438941956,17.6776180267334,0.0,0.333333343267441,0.25,1.83604872226715,0.0,417.653106689453,2.37841415405273,11.0,0.213113054633141,0.0,12.0,473.449920654297,21.0,,444.263092041016,102.690002441406,0.0,347.804992675781,357.695343017578,0.0,0.0,0.0,0.0,0.153768226504326,12.0528631210327,0.0,16.0169334411621,-0.0882842466235161,0.0963400676846504,0.0,0.0,-0.135909050703049,31.4023284912109,0.073542520403862,351.661376953125,11.9989995956421,0.410445302724838,36.1213493347168,1.0,0.240701302886009,1.51499342918396,0.6191,0.0,0.721124768257141,0.0,1.0,0.0,0.0,202.724716186523,0.75,0.0,0.0,6.48059940338135,190.592178344727,0.0701572522521019,0.0,20.9471378326416,12.2601585388184,3.21827077865601,0.0,1.0,0.257740557193756,1.92231166362762,0.81649661064148,1.0,1.0,171.322387695312,0.270169079303741,0.989272713661194,0.81649661064148,-161.069198608398,0.608433544635773,0.210943922400475,0.549440860748291,-23.8611907958984,0.233881875872612,0.118129692971706,0.0528659746050835,11.0,0.0,0.0,2.0,0.020412415266037,0.0,64.0826416015625,114.37,0.237175405025482,0.206829950213432,11.0,-60.2474670410156,1.00719952583313,0.0,1.25399994850159,3.0,0.92984277009964,4.58496236801147,-8.92520904541016,6.0,0.0,2.0,116.0,0.0,0.0,0.0,-0.275765091180801,6.0,,42.8164,48.0,0.0,0.0,9.56047821044922,0.0,6.0,5.61259078979492
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,3.20102000236511,0.0,4.09416055679321,6.21363925933838,2.12665247917175,0.0,1.37965285778046,0.0,1.70778954029083,7.39013242721558,0.0,0.537457466125488,30.6571006774902,20.2274131774902,1.33454406261444,0.0,122.062997817993,0.0,0.0,0.0,5.0,3.29502773284912,0.0,0.0,0.313002675771713,0.120710678398609,86.9943771362305,-0.290560841560364,1.0,0.0,1.0,0.0,-0.0661672204732895,0.81649661064148,0.5,1.0,0.0158113874495029,0.360305935144424,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.583580255508423,0.0,0.0,0.0,0.0,0.0,217.050003051758,0.686997354030609,6.0,1.0,0.637740612030029,0.0,0.0,0.097900003194809,0.0,0.0560246594250202,0.0,0.0,0.0,1.0,84.7905044555664,0.0,1.35000002384186,96.0,78.7111511230469,0.126324504613876,2.0,6.91466951370239,9.0,1.0,0.0,9.0,10.4355430603027,0.0,4.83950614929199,9.0,3.55555558204651,0.546090662479401,0.5,0.0,0.0,0.0,0.400000005960464,5.0,0.16666667163372,2.0,9.72501754760742,5.0,0.0,11.6289024353027,34.0,9.0,9.74410152435303,4.83950617283951,3.0,11.5189418792725,2.0,3.55555555555556,0.0,1.08925569057465,0.0,11.4082860946655,293.121551513672,2.0,1.41421353816986,0.0,1.20710682868958,9.32448959350586,0.0,0.0,0.25,0.804737865924835,0.0,292.02001953125,1.0,8.0,0.214776545763016,0.0,9.0,312.041687011719,18.0,,269.118988037109,76.75,0.0,264.320129394531,170.500854492188,0.0,0.0,0.0,0.0,0.157817736268044,11.4568634033203,0.0,15.9982604980469,-0.112797528505325,0.0917201563715935,0.0,0.0,-0.083023726940155,131.389755249023,0.0258188657462597,326.125762939453,11.9964609146118,0.307953953742981,42.9277801513672,1.0,0.244174212217331,1.45345711708069,0.8726,0.0,0.25,0.0,1.0,0.0,0.0,241.352142333984,0.666666686534882,1.0,0.0,5.16410255432129,224.047546386719,0.247625336050987,0.0,17.9451370239258,19.6822757720947,2.60312223434448,0.0,0.0,0.203561648726463,1.52839851379395,0.333333343267441,1.0,0.0,109.962379455566,0.179245501756668,0.778459012508392,0.5,-102.078239440918,0.56192284822464,0.110408402979374,0.397199749946594,-23.2455043792725,0.146726533770561,0.00958441011607647,0.0,8.0,0.0,0.0,1.0,0.0,0.0,38.6313781738281,76.75,0.253977745771408,0.251407712697983,8.0,-35.8615646362305,0.784934878349304,0.0,0.632000029087067,3.0,0.752374649047852,4.16992521286011,-8.16648292541504,4.0,0.0,2.0,63.0,0.0,0.0,0.0,-0.355055600404739,4.0,,33.1475,34.0,0.0,0.0,7.27602100372314,0.0,4.0,4.21874380111694
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,6.024827003479,0.0,6.72545146942139,9.82208061218262,5.09948778152466,0.0,4.26877164840698,0.0,0.9521946310997,9.92282199859619,0.0,2.95054340362549,60.1655006408691,48.9973983764648,1.69707536697388,0.0,176.133996009827,1.43420565128326,6.0,0.939397633075714,7.0,4.99629163742065,0.0,0.0,0.259011954069138,0.48712956905365,45.246223449707,-0.251181304454803,6.40992593765259,0.0,2.0,0.0,-0.035915344953537,6.64172744750977,0.0666666666666667,0.0,0.141617596149445,0.287227511405945,6.0,0.0,0.0,0.0,0.0,1.0,2.0,0.382829964160919,0.0,0.0,0.0,0.0,0.0,659.030029296875,0.740988075733185,10.0,0.0,0.718585968017578,11.0,0.0,0.47299998998642,0.0,0.0347760356962681,0.0,1.0,0.0,2.0,135.414627075195,1.0,2.33999991416931,284.0,131.320663452148,0.142490550875664,1.0,6.35527610778809,20.0,1.0,0.0,10.5155553817749,11.8036155700684,0.0,4.24489784240723,0.0,2.02040815353394,0.735041797161102,0.941632390022278,0.0,0.0,0.0,0.428571432828903,1.0,0.334355771541595,1.0,23.2013759613037,3.0,0.0,15.4944448471069,72.0,10.5155555555556,16.3568210601807,4.24489795918367,3.0,23.3812255859375,0.0,2.02040816326531,0.333333343267441,2.41709804534912,0.0,22.0485763549805,858.290710449219,0.0,2.60638952255249,0.0,4.08954620361328,17.8269233703613,6.0,0.0,2.44948983192444,5.36087369918823,0.0,996.012573242188,0.0,15.0,0.17278166115284,0.0,14.0,1381.72375488281,28.0,0.0,1212.3017578125,23.5499992370605,0.0,382.244964599609,883.114440917969,0.0,0.0,0.078567422926426,0.0,0.227519884705544,18.9028987884521,0.383125245571136,15.9949188232422,-0.0806781351566315,-0.0755513608455658,1.0,0.494860619306564,0.0758760347962379,206.040542602539,-0.0339971259236336,414.566986083984,11.9934062957764,0.495665013790131,30.2199420928955,0.0,0.263545840978622,1.40812480449677,1.4844,0.0,0.0,0.0,0.0,0.0,5.0,316.765869140625,0.75,0.0,0.0,8.47388362884521,307.189178466797,0.105841301381588,1.0,31.6971015930176,14.8664484024048,4.80658578872681,0.0,0.0,1.11554861068726,3.66790556907654,0.0,1.0,0.0,110.725326538086,1.42955577373505,2.66039371490479,0.0,-107.377799987793,0.529629826545715,1.57147467136383,1.7396684885025,-15.3534936904907,1.02240478992462,0.223728999495506,0.450016915798187,15.0,1.31037068367004,0.0,0.0,0.23628006875515,0.0,47.3341026306152,26.93,0.222497880458832,0.229376956820488,15.0,-45.9030647277832,1.39955365657806,0.0,0.361000001430511,0.0,0.894158720970154,4.80735492706299,-6.56348371505737,1.0,0.040824830532074,0.0,161.0,0.150803759694099,0.161230936646461,0.0,-0.278646886348724,6.0,0.0,55.747,72.0,0.0,0.0,10.1293916702271,0.0,1.0,6.69837713241577
-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%29,10.1321659088135,0.0,9.44903755187988,17.8406085968018,7.76786422729492,0.0,5.99651432037354,0.0,0.781853675842285,11.7244691848755,0.0,4.55765247344971,100.696998596191,208.432113647461,6.83263635635376,1.0,347.721994400024,2.96308016777039,6.0,2.03636264801025,14.0,3.98049855232239,0.0,0.0,0.363943547010422,0.89188665151596,112.893730163574,-0.85073834657669,4.02204656600952,0.0,2.0,0.0,-0.0651529058814049,11.4985065460205,0.24,0.0,0.104443646967411,0.168481737375259,4.0,0.0,0.0,0.0,0.0,0.0,1.0,0.372201681137085,0.0,0.0,0.0,0.0,0.0,1752.07995605469,0.636056423187256,9.0,2.0,1.48681747913361,12.0,0.0,2.01740002632141,0.0,0.042335394769907,0.0,2.0,0.0,0.0,319.94677734375,2.0,2.33999991416931,1525.0,747.893432617188,0.0873811915516853,6.0,21.2953948974609,33.0,0.0,0.0,20.3136005401611,5.94493103027344,0.0,10.222222328186,8.0,6.68244552612305,0.672004699707031,1.58041763305664,0.0,0.0,0.0,0.5,6.0,0.232307806611061,4.0,89.9438858032227,6.0,0.0,40.8293952941895,116.0,20.3136,32.2849731445312,10.2222222222222,6.0,46.3916473388672,3.0,6.68244575936884,0.333333343267441,3.09129285812378,0.0,47.460319519043,1750.42810058594,3.0,2.4551637172699,0.0,4.48162126541138,48.7376441955566,6.0,1.59817707538605,3.82938742637634,5.8220682144165,0.0,1975.638671875,0.0,25.0,0.38298225402832,0.0,24.0,2582.20556640625,47.0,0.0,2561.267578125,114.540000915527,0.0,596.342712402344,2231.0625,0.0,1.0,0.0,0.0,0.514551281929016,31.8037605285645,0.136082768440247,34.9688529968262,-0.298069924116135,0.0763043835759163,3.0,0.348461717367172,-0.0740996673703194,192.992385864258,-0.0252956040203571,1657.87976074219,11.8900003433228,0.495176643133163,76.234619140625,2.0,0.14722740650177,1.28024566173553,2.9532,1.0,0.200000002980232,0.0,0.0,0.0,3.0,451.114410400391,1.0,2.0,0.0,15.3626708984375,1054.50512695312,0.15917643904686,1.0,54.5802383422852,30.0258045196533,9.23006629943848,0.0,0.0,1.62367284297943,7.09303569793701,0.0,2.0,2.0,258.122039794922,2.15419459342957,4.89977693557739,0.0,-603.374633789062,0.412867307662964,2.43075942993164,3.43097805976868,-46.2088165283203,2.27854037284851,4.0699028968811,1.42005097866058,25.0,6.06963872909546,0.0,0.0,0.865180850028992,0.0,183.069549560547,119.16,0.145626917481422,0.0937473028898239,25.0,-427.935302734375,1.55893349647522,0.0,0.679000020027161,2.0,0.840823590755463,5.58496236801147,-32.7729759216309,6.0,0.0,4.0,531.0,0.0535190440714359,0.141539007425308,0.0,-0.393923997879028,13.0,0.0,97.4773,116.0,0.0,2.0,17.5267333984375,0.0,6.0,11.4904022216797
-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,8.00826644897461,0.0,7.61818790435791,12.2020654678345,6.87450885772705,0.0,5.67401075363159,0.0,6.9664101600647,10.3322916030884,0.0,4.69510936737061,84.2917022705078,90.2157669067383,2.79469156265259,0.0,236.188994407654,2.88429403305054,12.0,2.0200366973877,10.0,5.22161436080933,0.0,0.0,0.389558434486389,0.353662729263306,92.7154693603516,-0.480995416641235,13.3375387191772,0.0,0.0,0.0,-0.0466480255126953,16.1034393310547,0.0952380952380952,0.0,0.0533698499202728,0.232068702578545,14.0,0.0,0.0,0.0,0.0,0.0,0.0,0.499200284481049,0.0,0.0,0.0,0.0,0.0,747.030029296875,0.610441565513611,19.0,0.0,0.753724157810211,12.0,0.0,1.54009997844696,0.0,0.0532735139131546,0.0,0.0,0.0,0.0,186.485107421875,0.0,2.89000010490417,722.0,230.256805419922,0.14662978053093,0.0,16.2746410369873,28.0,1.0,0.0,13.9591836929321,11.8169870376587,0.0,6.63520431518555,2.0,3.36596059799194,0.891273975372314,0.878658592700958,0.0,0.0,0.0,0.5,3.0,0.219821989536285,0.0,39.9210624694824,3.0,0.0,20.4944458007812,98.0,13.9591836734694,22.024450302124,6.63520408163265,3.0,29.6612949371338,1.0,3.36596055514974,0.0,2.31900024414062,0.0,30.7133178710938,1242.86437988281,1.0,0.0,0.0,3.74314045906067,24.7133178710938,12.0,1.0,0.0,5.22519826889038,0.0,1440.42468261719,0.0,21.0,0.229034304618835,0.0,19.0,1940.42651367188,31.0,0.0,1891.31286621094,41.4599990844727,0.0,459.997985839844,1431.74328613281,0.0,0.0,0.0,0.0,0.189789593219757,14.7364835739136,0.240950956940651,15.9949197769165,-0.0334065705537796,-0.104831598699093,3.0,0.352613568305969,0.0234450977295637,122.085075378418,0.0376148112118244,682.446105957031,11.8500003814697,0.384267508983612,55.2279777526855,1.0,0.218251943588257,1.43123507499695,3.0987,0.0,0.0,0.0,0.0,0.0,9.0,337.399261474609,1.0,0.0,0.0,10.2063150405884,416.593475341797,0.167745992541313,0.0,39.163516998291,29.4449882507324,6.05005502700806,0.0,0.0,0.745965301990509,4.22307348251343,0.0,2.0,1.0,215.314193725586,0.98060119152069,2.93416380882263,0.0,-265.852630615234,0.547767341136932,1.0947870016098,1.98358881473541,-25.7829914093018,1.33353579044342,2.37190794944763,0.616896688938141,21.0,4.50879764556885,0.0,0.0,0.346557676792145,0.0,119.007049560547,41.46,0.205900654196739,0.166679427027702,21.0,-146.940338134766,1.78918623924255,0.0,2.65599989891052,0.0,0.832253992557526,5.24792766571045,-14.2506055831909,2.0,0.0,1.0,329.0,0.080686129629612,0.0878422856330872,2.0,-0.286612659692764,9.0,0.0,77.0847,98.0,0.0,2.0,13.0791397094727,0.0,2.0,9.343337059021
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,3.6421070098877,0.0,4.52451086044312,6.60429048538208,2.59263896942139,0.0,1.80083346366882,0.0,6.24155426025391,8.36488056182861,0.0,1.25044357776642,41.5969009399414,20.8708362579346,1.48964273929596,0.0,112.086997032166,0.451184451580048,6.0,0.235702261328697,5.0,4.90233945846558,0.0,0.0,0.321906268596649,0.225324496626854,48.8575973510742,-0.238336652517319,6.08364343643188,0.0,1.0,0.0,-0.0418598987162113,4.74510288238525,0.111111111111111,0.0,0.0430331490933895,0.524178326129913,5.0,0.0,0.0,0.0,0.0,0.0,1.0,0.295822620391846,0.0,0.0,0.0,0.0,0.0,289.010009765625,0.678093731403351,6.0,1.0,0.502054810523987,6.0,0.0,0.748399972915649,0.0,0.0429993942379951,0.0,1.0,0.0,0.0,87.7295913696289,0.0,2.23000001907349,88.0,64.9542388916016,0.0893566161394119,1.0,5.56312370300293,9.0,0.0,0.0,7.11111116409302,14.1069631576538,0.0,3.23966932296753,3.0,2.0,0.845238327980042,0.5,0.0,0.0,0.0,0.400000005960464,1.0,0.16666667163372,0.0,10.2890787124634,1.0,0.0,9.77446937561035,40.0,7.11111111111111,9.33209228515625,3.2396694214876,1.0,11.6641836166382,1.0,2.0,0.0,1.04044008255005,0.0,9.66418361663818,423.320892333984,1.0,1.34123075008392,0.0,1.05473780632019,5.66418409347534,6.0,0.0,1.41421353816986,1.04044008255005,0.0,451.376800537109,0.0,9.0,0.225556805729866,0.0,9.0,533.544982910156,19.0,0.0,409.581604003906,20.2299995422363,0.0,310.832244873047,192.192230224609,0.0,0.0,0.0,0.0,0.0800809487700462,10.9320697784424,0.102062076330185,15.9949169158936,-0.0296673346310854,-0.0110159926116467,1.0,0.0589255653321743,0.000553774007130414,128.11701965332,8.55612524901517e-05,266.311309814453,11.8500003814697,0.421280324459076,30.5230274200439,0.0,0.263814926147461,1.29732978343964,1.7399,0.0,0.0,0.0,0.0,0.0,5.0,243.903442382812,0.666666686534882,1.0,0.0,5.41131544113159,180.584030151367,0.135832577943802,0.0,21.5499305725098,15.4664459228516,3.03490781784058,0.0,0.0,0.399440497159958,2.08665704727173,0.0,0.0,0.0,115.786415100098,0.343092858791351,1.28197705745697,0.0,-85.727279663086,0.580226838588715,0.266293674707413,0.731555283069611,-15.0565814971924,0.417401641607285,0.560102581977844,0.129875838756561,9.0,1.0,0.0,0.0,0.0536005049943924,0.0,41.6471977233887,20.23,0.0912720337510109,0.284417122602463,9.0,-30.8352317810059,0.590137004852295,0.0,1.11899995803833,2.0,0.86416745185852,4.16992521286011,-5.41569948196411,1.0,0.0,1.0,69.0,0.0320750139653683,0.0185185186564922,0.0,-0.38811782002449,4.0,0.0,37.0758,40.0,0.0,1.0,6.69023466110229,0.0,1.0,4.30453062057495
-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%2C1H3,10.5820302963257,4.0,8.09848499298096,13.4568071365356,9.92727088928223,0.0,9.53385257720947,0.0,0.465198397636414,11.0983476638794,0.0,7.65975141525269,80.4264984130859,96.1747512817383,4.36910390853882,0.0,300.180992126465,6.33019351959229,6.0,5.1583833694458,9.0,4.87101793289185,0.0,0.0,0.324212074279785,0.797630667686462,149.873916625977,-0.620105445384979,2.52726197242737,0.0,1.0,0.0,-0.0790005251765251,16.7302055358887,0.037037037037037,0.0,0.200447961688042,0.182227268815041,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.389468252658844,0.0,0.0,0.0,0.0,0.0,1175.06005859375,0.675787925720215,11.0,0.0,1.29254829883575,11.0,0.0,-1.15880000591278,0.0,0.0377877652645111,0.0,4.0,0.0,0.0,212.624374389648,2.0,2.67000007629395,999.0,406.676788330078,0.073510654270649,1.0,11.889232635498,44.0,2.0,0.0,15.2702331542969,1.24551022052765,0.0,5.5,2.0,2.08284020423889,0.766487956047058,1.71298611164093,0.0,1.51622176170349,0.0,0.444444447755814,5.0,0.563091933727264,2.0,47.7162933349609,6.0,0.0,27.6468143463135,138.0,15.2702331961591,30.3209190368652,5.5,3.0,47.8661346435547,0.0,2.08284023668639,0.0,4.77183055877686,0.0,50.6418380737305,1635.28662109375,0.0,0.908832609653473,0.0,9.372727394104,53.1858177185059,6.0,0.0,2.4911732673645,13.8004693984985,0.0,2078.9736328125,0.0,27.0,0.324676096439362,0.0,23.0,3283.14013671875,37.0,0.0,3314.45043945312,71.0599975585938,0.0,411.046569824219,3050.47338867188,0.0,0.0,0.29264360666275,0.0,0.814444422721863,24.8848972320557,0.661460280418396,15.9999399185181,-0.39625871181488,0.155933603644371,5.0,1.16455733776093,-0.382040768861771,197.206100463867,0.425308704376221,1072.8466796875,11.8999996185303,0.379209518432617,65.5089492797852,0.0,0.201359927654266,1.3044650554657,2.2765,0.0,0.25,1.44741547107697,0.0,0.0,1.0,379.063293457031,0.800000011920929,0.0,0.0,12.4051551818848,725.016845703125,0.267192810773849,3.0,44.0671005249023,21.1959323883057,7.66728591918945,0.0,0.0,2.01895928382874,6.22032785415649,0.0,2.0,0.0,181.857192993164,3.26357293128967,5.1489052772522,0.0,-347.829833984375,0.535787284374237,3.96599912643433,4.142991065979,-44.3130149841309,2.76151323318481,1.34281742572784,1.88165390491486,27.0,21.3672943115234,0.0,0.0,1.29783916473389,0.0,102.007423400879,74.97,0.277479946613312,0.145022705197334,27.0,-195.104888916016,0.989218771457672,0.0,0.456000000238419,0.0,0.732807219028473,5.52356195449829,-24.8560771942139,1.0,0.162714943289757,0.0,371.0,0.263788491487503,0.357752442359924,2.0,-0.348673939704895,8.0,0.0,79.0695,138.0,0.0,2.0,15.7148141860962,3.0,1.0,11.1858720779419
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,1.73205077648163,0.0,0.834326267242432,2.12397623062134,0.0,0.0,0.0,0.0,15.6364164352417,9.64176177978516,0.0,0.0,24.172700881958,3.91255211830139,0.810129880905151,0.0,162.820997238159,0.0,0.0,0.0,2.0,6.52099990844727,0.0,0.0,0.807787954807281,1.4578629732132,22.0140552520752,-0.274219363927841,0.0,0.0,0.0,0.0,-0.0901385545730591,0.0,0.0,0.0,0.0,0.36738058924675,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.403893411159515,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.192212015390396,0.0,0.0,0.0652501136064529,0.0,0.0,1.82099997997284,0.0,0.0297142062336206,0.0,1.0,0.0,0.0,16.2471618652344,0.0,1.24000000953674,9.0,5.51541566848755,0.225765258073807,0.0,2.51166152954102,0.0,0.0,0.0,4.0,24.3019962310791,0.0,1.33333337306976,3.0,,0.487032920122147,0.577350258827209,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.46446228027344,0.0,0.0,62.6835975646973,12.0,4.0,12.5561504364014,1.33333333333333,0.0,47.9866561889648,0.0,0.0,0.0,0.0,0.0,0.0,228.361831665039,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,194.132553100586,0.0,3.0,0.381421357393265,0.0,4.0,135.155410766602,5.0,0.0,0.0,0.0,0.0,268.721710205078,0.0,0.0,2.0,0.0,0.0,0.129209727048874,3.22320699691772,0.0,78.9185180664062,-0.09635528922081,0.031750425696373,0.0,0.0,0.0,-178.969955444336,0.0,98.6959228515625,11.9998188018799,0.400000005960464,34.8454856872559,0.0,0.0446100309491158,1.14698350429535,2.1425,3.0,0.0,0.0,0.0,0.0,0.0,55.8829116821289,1.0,0.0,0.0,4.80909824371338,18.9705429077148,0.0757184252142906,0.0,9.83679294586182,8.63898277282715,2.4432008266449,0.0,0.0,0.0,3.31373596191406,0.0,0.0,0.0,234.852874755859,0.0,0.0,0.0,-79.7253799438477,0.343090027570724,0.0,0.0,-26.2065029144287,0.0,3.31604099273682,0.0,3.0,0.0,0.0,0.0,0.0,0.0,68.2801284790039,0.0,0.27433830499649,0.710292398929596,3.0,-23.1790218353271,0.479520052671432,0.0,2.41199994087219,0.0,0.924281597137451,3.0,-7.61916828155518,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.125714510679245,1.0,1.0,24.421,12.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163
-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%29,7.25475883483887,0.0,,,5.33819723129272,0.0,4.48048782348633,0.0,,9.48600769042969,0.0,3.06155180931091,27.5818004608154,,,0.0,216.115996360779,2.23499155044556,5.0,1.18882620334625,8.0,3.398029088974,0.0,0.0,,0.355182588100433,,,1.0,0.0,0.0,0.0,,3.99735641479492,0.117647058823529,2.0,0.0257944501936436,,0.0,0.0,0.0,0.0,0.0,0.0,3.0,,0.0,0.0,0.0,0.0,1.0,385.089996337891,,8.0,0.0,,11.0,1.0,-0.496199995279312,0.0,,0.0,1.0,0.0,0.0,,0.0,1.24000000953674,443.0,,,2.0,,21.0,2.0,0.0,12.4567470550537,,0.0,5.10416650772095,2.0,3.02972650527954,,1.41068363189697,0.0,0.0,0.0,0.5,5.0,0.25,0.0,,4.0,0.0,20.4833354949951,82.0,12.4567474048443,20.2667827606201,5.10416666666667,5.0,30.0068664550781,4.0,3.02972651605232,0.0,2.56341147422791,0.0,26.1480922698975,792.083618164062,4.0,0.0,0.0,3.68636012077332,23.4019985198975,5.0,1.5,0.0,4.55300283432007,0.0,919.382995605469,0.536342144012451,17.0,,0.0,16.0,1258.06823730469,24.0,0.0,1075.89733886719,,0.0,,895.183959960938,0.0,0.0,0.117851130664349,0.0,0.464304894208908,13.8976564407349,0.20412415266037,16.0169353485107,-0.300445646047592,0.0971638187766075,2.0,0.446958005428314,0.115901544690132,,-0.267196416854858,,11.9989995956421,,,0.0,,,0.3882,0.0,0.5,0.666666686534882,0.0,0.0,2.0,,1.0,0.0,0.0,7.9040093421936,,,2.0,26.660343170166,,4.27371263504028,0.25,1.0,0.555858373641968,3.02979969978333,2.38110160827637,2.0,3.0,,0.679596126079559,1.90440988540649,0.28571429848671,,,0.654629647731781,1.25967276096344,,0.709517598152161,0.246214434504509,0.373302936553955,17.0,3.95055055618286,0.0,0.0,0.167927950620651,0.0,,151.13,0.277953714132309,,17.0,,,0.0,1.74699997901917,0.0,,5.0,,2.0,0.0340206921100616,5.0,212.0,0.0528985671699047,0.0679118558764458,0.0,-0.331780552864075,7.0,0.0,51.1718,82.0,0.0,0.0,11.7067422866821,0.0,2.0,7.55855083465576
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,2.87132024765015,2.0,2.89250826835632,5.89279794692993,1.91421353816986,0.0,0.25,0.0,0.71220588684082,5.07700490951538,0.0,0.0,26.142599105835,19.7549266815186,2.45863604545593,0.0,115.003998756409,0.0,0.0,0.0,4.0,2.7684953212738,0.0,0.0,0.201028555631638,0.381244421005249,69.5065689086914,-0.175257787108421,0.0,0.0456663854420185,3.0,0.0,-0.056281354278326,0.0,0.333333333333333,0.0,0.0,0.354584604501724,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.298117309808731,0.0,0.0,0.0,0.0,0.0,183.039993286133,0.798971474170685,4.0,0.0,0.696547627449036,0.0,0.0,-0.120600000023842,0.0,0.0387959443032742,0.0,0.0,0.0,0.0,90.1413803100586,0.0,1.35000002384186,44.0,78.5857467651367,0.0919179171323776,0.0,4.37702751159668,6.0,1.0,0.0,7.0,5.62467908859253,0.0,2.34375,7.0,2.66666674613953,0.578347682952881,1.20710682868958,0.0,0.5,0.25,0.5,3.0,0.0,0.0,10.0100917816162,3.0,0.0,14.9738206863403,28.0,7.0,15.5487785339355,2.34375,3.0,14.4773626327515,0.0,2.66666666666667,0.908560276031494,1.70710682868958,0.0,7.32836771011353,111.335556030273,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,106.816329956055,0.0,6.0,0.417227268218994,0.0,7.0,121.275115966797,16.0,0.0,81.895637512207,45.3400001525879,0.0,266.382965087891,14.3390026092529,0.0,0.0,0.0,0.0,0.423558920621872,22.1088638305664,0.0,30.973762512207,-0.336556941270828,0.242875069379807,0.0,0.0,-0.152551680803299,200.842758178711,0.0344540998339653,292.830322265625,11.9965486526489,0.496421247720718,31.9354686737061,0.0,0.118141107261181,1.32319760322571,1.1021,0.0,0.0,1.0,0.0,1.0,0.0,268.366149902344,1.0,0.0,0.0,4.89590072631836,233.96305847168,0.206932812929153,0.0,17.3171367645264,13.0311517715454,2.30964756011963,0.0,0.0,0.538770139217377,1.70556962490082,0.0,0.0,0.0,67.5233917236328,0.248858496546745,0.995433986186981,0.0,-58.8672561645508,0.528659105300903,0.0,0.11185934394598,-18.904317855835,0.0,0.0145443603396416,0.0,6.0,0.0,0.0,0.0,0.0,0.0,22.68039894104,45.34,0.313103824853897,0.359123289585114,6.0,-19.7728958129883,0.541653692722321,0.0,-0.214000001549721,0.0,0.793067157268524,3.80735492706299,-6.34976243972778,2.0,0.0,0.0,34.0,0.0,0.0,0.0,-0.340440779924393,3.0,0.0,27.5485,28.0,0.0,0.0,5.91421365737915,0.0,2.0,3.12132024765015
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.73205077648163,0.0,0.80982756614685,2.06961226463318,0.0,0.0,0.0,0.0,14.745135307312,8.48476219177246,0.0,0.0,21.364200592041,3.74932885169983,0.809782207012177,0.0,118.369997024536,0.0,0.0,0.0,2.0,5.93843698501587,0.0,0.0,0.811050951480865,0.841697573661804,20.6932125091553,-0.292296975851059,0.0,0.0,0.0,0.0,-0.0974323302507401,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.385363727807999,0.0,0.0,0.0,0.0,0.0,4.03000020980835,0.188949048519135,0.0,0.0,0.0680958852171898,0.0,0.0,1.6172000169754,0.0,0.0306878555566072,0.0,1.0,0.0,0.0,15.3747186660767,0.0,1.24000000953674,9.0,5.54093885421753,0.217433214187622,0.0,2.49706029891968,0.0,0.0,0.0,4.0,22.7199974060059,0.0,1.33333337306976,3.0,,0.623540103435516,0.577350258827209,0.0,0.0,0.0,0.5,0.0,0.0,0.0,1.38461232185364,0.0,0.0,27.1382598876953,12.0,4.0,8.85521221160889,1.33333333333333,0.0,26.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,177.885971069336,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,151.20263671875,0.0,3.0,0.39127242565155,0.0,4.0,105.975578308105,5.0,0.0,0.0,0.0,0.0,264.560455322266,0.0,0.0,3.0,0.0,0.0,0.146240457892418,2.35320711135864,0.0,34.9710578918457,-0.109680347144604,0.0365601144731045,0.0,0.0,0.0,-177.456848144531,0.0,102.80339050293,11.9994735717773,0.399982690811157,36.5467529296875,0.0,0.0434707663953304,1.18534815311432,1.9864,3.0,0.0,0.0,0.0,0.0,0.0,53.8984069824219,1.0,0.0,0.0,3.97903060913086,19.4246025085449,0.0725431963801384,0.0,8.96679306030273,8.75382328033447,1.96396100521088,0.0,0.0,0.0,2.22692251205444,0.0,0.0,0.0,231.355255126953,0.0,0.0,0.0,-83.3787841796875,0.400001734495163,0.0,0.0,-27.7929286956787,0.0,2.6153359413147,0.0,3.0,0.0,0.0,0.0,0.0,0.0,65.9949340820312,0.0,0.286561369895935,0.712559044361115,3.0,-23.7841053009033,0.450002431869507,0.0,2.07399988174438,0.0,0.927456796169281,3.0,-7.92803478240967,0.0,0.0,0.0,9.0,0.0,0.0,0.0,-0.14991594851017,1.0,0.0,21.347,12.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,4.77696895599365,0.0,9.6427001953125,13.6286888122559,3.24740028381348,0.0,1.83080685138702,0.0,1.32880806922913,7.55788135528564,0.0,1.16957592964172,48.2574996948242,82.4977645874023,3.04773306846619,0.0,176.133996009827,0.738626778125763,0.0,0.459787994623184,12.0,3.14517140388489,0.0,0.0,0.163445338606834,0.141421362757683,0.0,-0.126463711261749,13.1851243972778,0.0,2.0,0.0,-0.0157722160220146,0.0,0.769230769230769,0.0,0.0,0.214513570070267,0.0,0.0,0.0,0.0,0.0,0.0,8.0,0.618057370185852,0.0,0.0,0.0,0.0,0.0,1187.03002929688,0.836554646492004,3.0,0.0,0.647273242473602,0.0,0.0,-2.2525999546051,0.0,0.0238852445036173,0.0,0.0,0.0,1.0,253.076400756836,0.0,2.33999991416931,435.0,195.814559936523,0.0688441917300224,2.0,7.22581768035889,12.0,1.0,0.0,14.0,0.037907674908638,0.0,11.0769233703613,14.0,11.0,0.741032719612122,0.288675129413605,0.0,0.0,0.0,0.5,3.0,0.0,9.0,41.2952537536621,3.0,0.0,15.4944448471069,52.0,14.0,14.2458248138428,11.0769230769231,1.0,14.0520219802856,0.0,11.0,0.090909093618393,0.492799282073975,0.0,12.9965543746948,615.350280761719,0.0,3.81913924217224,0.0,0.348461717367172,10.6644620895386,0.0,0.0,0.0,0.246399641036987,0.0,600.62890625,1.0,13.0,0.223626285791397,0.0,14.0,588.972717285156,38.0,0.0,529.642578125,32.6699981689453,0.0,550.020202636719,458.259735107422,0.0,0.0,0.0,0.0,0.0618683211505413,27.8549671173096,0.0,16.0168190002441,-0.0366798937320709,0.0339780114591122,0.0,0.0,-0.0256960652768612,370.223724365234,-0.00233474373817444,425.570983886719,11.9989995956421,0.443761259317398,21.8124046325684,1.0,0.280647128820419,1.59530401229858,3.7403,0.0,0.0,0.0,8.0,0.0,0.0,460.121978759766,1.0,0.0,0.0,9.66663646697998,356.013397216797,0.0,0.0,38.3650321960449,13.1373672485352,5.85312223434448,0.0,0.0,0.157735019922256,3.93777942657471,0.0,0.0,0.0,89.8982467651367,0.111535504460335,2.47465872764587,0.0,-69.5575942993164,0.533485293388367,0.0788675099611282,1.51533627510071,-8.67503833770752,0.946504533290863,5.07420682907104,0.58089143037796,13.0,0.0,0.0,0.0,0.348252266645432,0.0,49.4458541870117,32.67,0.173591181635857,0.0580920092761517,13.0,-38.2580833435059,0.938256084918976,0.0,4.48899984359741,10.0,1.0,4.80735492706299,-4.77144622802734,10.0,0.0,0.0,237.0,0.0,0.0,0.0,-0.275304734706879,11.0,0.0,61.035,52.0,0.0,0.0,10.6484184265137,0.0,10.0,6.80806064605713
-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%29,11.0792541503906,2.0,7.43417024612427,13.5844039916992,10.0579414367676,0.0,8.63603973388672,0.0,0.442497044801712,12.0779237747192,1.0,7.38221883773804,81.9337005615234,131.167785644531,4.04262208938599,0.0,316.187993049622,5.94660329818726,0.0,4.49699115753174,9.0,4.43083429336548,0.0,1.0,0.309534221887589,1.10323464870453,206.2470703125,-0.836079716682434,0.25,0.0304290316998959,2.0,0.0,-0.0886993482708931,6.89236164093018,0.148148148148148,1.0,0.352926284074783,0.133460089564323,4.0,0.0,1.0,0.0303006786853075,0.0,0.0,3.0,0.488087177276611,0.0,0.0,0.0,0.0,0.0,1473.08996582031,0.690465748310089,10.0,1.0,1.86501002311707,0.0,0.0,-1.33819997310638,0.0,0.0564902536571026,0.0,3.0,0.0,1.0,222.769104003906,0.0,2.11999988555908,1115.0,601.719360351562,0.155149415135384,3.0,18.2257881164551,49.0,2.0,0.0,17.4156379699707,1.90799748897552,0.0,5.75,5.0,2.19809699058533,0.665756344795227,2.37026929855347,0.0,0.25,0.0680413842201233,0.444444447755814,8.0,0.983764111995697,2.0,54.2421684265137,8.0,0.0833333358168602,29.3122978210449,142.0,17.4156378600823,30.4879398345947,5.75,9.0,47.2551765441895,4.0,2.07428571428571,0.142857149243355,6.40712785720825,0.0,57.165340423584,1848.38940429688,2.0,0.854574024677277,0.0,11.5166835784912,56.5798225402832,0.0,0.0,5.13514757156372,18.1537322998047,0.0,2383.8544921875,0.333333343267441,27.0,0.297592878341675,0.63245552778244,24.0,3744.2587890625,42.0,0.0,4093.80590820312,147.880004882812,0.235702261328697,361.763488769531,3598.466796875,0.284517794847488,0.0,0.206930264830589,0.0,0.850003778934479,27.405725479126,1.08718776702881,15.9989433288574,-0.452351659536362,0.0671673864126205,0.0,2.27339005470276,0.0280036497861147,216.373138427734,-0.126031562685966,1534.24743652344,11.9943437576294,0.40114814043045,82.469223022461,0.0,0.160443291068077,1.36603140830994,-0.7562,0.0,0.458566069602966,1.31556057929993,0.0,0.0,0.0,392.191833496094,0.800000011920929,1.0,0.0,13.2510347366333,1059.34533691406,0.363104283809662,3.0,46.8122749328613,32.0870590209961,7.63234901428223,0.125,0.0,2.75357437133789,6.44536304473877,0.28571429848671,7.0,1.0,175.818710327148,4.53292608261108,5.30238199234009,0.365148365497589,-474.902099609375,0.476796090602875,6.02814149856567,4.19048261642456,-50.3821678161621,3.11902236938477,1.79077923297882,2.11770963668823,27.0,16.2191200256348,0.16666667163372,1.0,1.3911064863205,4.30178546905518,99.8668823242188,142.55,0.275514304637909,0.101959869265556,27.0,-269.749420166016,2.1076123714447,0.201184466481209,-0.252000004053116,0.0,0.636895716190338,5.58496236801147,-28.6176013946533,4.0,0.143905058503151,4.0,356.0,0.58327841758728,0.980404198169708,0.0,-0.360628366470337,8.0,0.0,77.0717,142.0,0.0,2.0,17.3863868713379,1.0,4.0,11.3402767181396
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,2.91228413581848,0.0,2.15771484375,4.6160135269165,2.30209517478943,0.0,1.59538793563843,0.0,2.06034231185913,8.45062732696533,0.0,1.10517168045044,35.2994003295898,13.4724349975586,1.85036396980286,1.0,124.123999595642,0.348461717367172,0.0,0.144337564706802,5.0,3.32324814796448,0.0,0.0,0.291107505559921,0.100000001490116,0.0,-0.130975499749184,3.30192732810974,0.0,0.0,0.0,-0.0421014651656151,0.0,0.125,0.0,0.0,0.358532518148422,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.375526249408722,,0.0,0.0,0.0,0.0,200.039993286133,0.708892464637756,3.0,0.0,0.31894588470459,0.0,0.0,0.52319997549057,0.0,0.0275014545768499,0.0,0.0,0.0,1.0,74.7081680297852,0.0,1.46000003814697,64.0,33.6128044128418,0.131701216101646,4.0,2.89830040931702,7.0,1.0,0.0,6.125,1.19324088096619,0.0,3.11111116409302,2.0,1.79999995231628,0.543738782405853,0.20412415266037,0.0,0.0,0.0,0.400000005960464,4.0,0.0,4.0,6.42920732498169,4.0,0.0,15.6221981048584,34.0,6.125,12.585394859314,3.11111111111111,1.0,13.5577774047852,0.0,1.8,0.0,0.492799282073975,0.0,10.1100187301636,418.847747802734,0.0,0.0,0.0,0.594861328601837,5.77764797210693,0.0,0.0,0.0,0.492799282073975,0.0,436.269897460938,1.0,8.0,0.400857597589493,0.0,8.0,484.657897949219,16.0,,328.240112304688,57.9700012207031,0.0,324.633911132812,97.3266677856445,0.0,,0.0,0.0,0.0928518250584602,12.6436557769775,0.102062076330185,31.9720706939697,-0.0431623421609402,-0.00900765787810087,0.0,0.0721687823534012,0.0120705673471093,135.627166748047,-0.0241726636886597,146.059722900391,11.8999996185303,0.421312183141708,22.5954685211182,1.0,0.100580886006355,1.37511849403381,0.6545,0.0,0.0,0.0,0.0,0.0,0.0,230.130523681641,0.666666686534882,0.0,0.0,5.35584735870361,103.540641784668,0.0,1.0,18.2763442993164,8.92790508270264,3.7470805644989,0.0,0.0,0.182246178388596,2.87243008613586,0.0,0.0,0.0,94.5033721923828,0.280940115451813,2.04544568061829,0.0,-42.5190849304199,0.578280091285706,0.315659642219543,1.51918494701385,-13.6675634384155,1.09478890895844,0.273738235235214,0.193185165524483,8.0,0.0,0.0,0.0,0.0500000007450581,0.0,30.6789970397949,57.97,0.121190242469311,0.101787149906158,8.0,-13.8031368255615,0.607934594154358,0.0,0.714999973773956,0.0,1.0,4.0,-4.43695449829102,1.0,0.0,0.0,60.0,0.136930644512177,0.0612372420728207,0.0,-0.16166678071022,4.0,,32.4732,34.0,0.0,0.0,5.81999111175537,0.0,1.0,3.9318516254425
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,5.154700756073,0.0,2.24611020088196,5.2153172492981,4.97606754302979,0.0,2.87293410301208,0.0,0.0,11.6940746307373,0.0,1.65868926048279,54.0810012817383,17.9416198730469,2.06604957580566,0.0,284.783992767334,0.829344630241394,0.0,0.222222223877907,5.0,7.54407739639282,0.0,0.0,0.817620098590851,1.30930733680725,0.0,-0.811379194259644,0.0,0.0,0.0,0.0,-0.135229870676994,0.0,0.0,0.0,0.857142865657806,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.348887145519257,0.0,0.0,0.0,0.0,0.0,192.059997558594,0.182379886507988,0.0,0.0,0.180987775325775,0.0,0.0,4.16340017318726,0.0,0.0105708846822381,0.0,6.0,0.0,0.0,25.5875282287598,0.0,1.46000003814697,174.0,25.3922176361084,0.173174008727074,0.0,1.48307371139526,21.0,0.0,0.0,10.0833330154419,8.7852897644043,0.0,3.3950617313385,0.0,1.5625,0.532800793647766,1.15470051765442,0.0,0.0,0.0,0.200000002980232,0.0,0.666666686534882,0.0,8.5351333618164,0.0,0.0,58.2765197753906,60.0,10.0833333333333,23.7104244232178,3.39506172839506,0.0,41.4208488464355,0.0,1.5625,0.0,3.64273452758789,0.0,90.6973724365234,1161.49096679688,0.0,0.0,0.0,4.97606754302979,69.986946105957,0.0,0.0,0.0,7.01965713500977,0.0,1349.00231933594,0.0,12.0,0.396150320768356,0.0,12.0,1878.3134765625,18.0,0.0,1810.26770019531,0.0,0.0,374.563720703125,871.111022949219,0.0,6.0,0.0,0.0,0.298728197813034,9.07924175262451,0.0370370373129845,34.9739570617676,3.46944695195361e-18,-0.149364098906517,0.0,0.222222223877907,-0.0746820494532585,-237.937942504883,-3.46944695195361e-18,371.704650878906,11.9985628128052,0.464689671993256,54.6116714477539,0.0,0.0730067640542984,1.22378742694855,3.6444,6.0,0.0,0.0,0.0,0.0,0.0,68.3128814697266,0.25,0.0,0.0,10.2674617767334,67.7914505004883,0.0,0.0,27.6407585144043,3.95946979522705,5.92792224884033,0.0,0.0,4.48108768463135,5.69027423858643,0.0,0.0,0.0,306.250823974609,6.42127370834351,5.8567099571228,0.0,-303.913208007812,0.410210639238358,9.34938430786133,3.38137316703796,-50.6522026062012,1.95223665237427,17.3339004516602,0.998824298381805,12.0,9.1254653930664,0.0,0.0,0.28571429848671,0.0,114.71044921875,0.0,0.146525427699089,0.108260042965412,12.0,-113.834861755371,0.903157353401184,0.0,3.83400011062622,0.0,1.0,4.58496236801147,-18.9724769592285,0.0,0.0,0.0,102.0,0.0370370373129845,0.251976311206818,0.0,-0.204267740249634,4.0,0.0,57.846,60.0,0.0,0.0,9.46410179138184,0.0,0.0,5.46410179138184
-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%29,29.3182983398438,2.0,68.9661026000977,74.7024612426758,22.0939540863037,0.0,18.5755004882812,0.0,0.0104127936065197,12.9455842971802,2.0,15.7927083969116,227.668395996094,772.455322265625,4.84506511688232,0.0,876.667987823486,11.3822622299194,24.0,9.72194004058838,27.0,5.21805763244629,3.0,0.0,0.522074639797211,2.8212103843689,367.011932373047,-2.99511432647705,9.36526298522949,0.129261121153831,2.0,0.0,-0.0989663079380989,37.7282447814941,0.169230769230769,0.0,0.536275088787079,0.0604786351323128,26.0,8.0,0.0,0.0402007550001144,0.0,0.0,0.0,0.202049076557159,4.0,0.0,0.0,0.0,0.0,5109.259765625,0.477925360202789,58.0,4.0,2.74183225631714,24.0,0.0,-4.44140005111694,0.0,0.0551328025758266,0.0,0.0,0.0,0.0,858.940490722656,0.0,2.33999991416931,18484.0,4927.69580078125,0.0119312033057213,0.0,99.0861740112305,114.0,10.0,0.0,49.4343185424805,0.730281889438629,0.0,19.0768928527832,3.0,11.0048208236694,0.923993945121765,8.67250442504883,0.0,0.142857149243355,1.15470051765442,0.481481492519379,18.0,2.47303819656372,0.0,399.932464599609,22.0,0.524377405643463,99.0624465942383,334.0,49.4343195266272,106.065574645996,19.076893502499,20.0,133.952713012695,4.0,11.0048209366391,0.111111111938953,14.3786478042603,4.0,148.746276855469,5283.80859375,6.0,3.17064237594604,0.0,21.7000999450684,164.513732910156,24.0,1.29482793807983,5.05966854095459,32.5541152954102,0.0,6368.69580078125,0.0,65.0,0.0648581758141518,0.0,60.0,9619.6357421875,88.0,0.0,10575.486328125,404.420013427734,0.0,973.595153808594,10090.6982421875,0.0,0.0,0.0,0.0,1.54294872283936,62.2617950439453,0.33791571855545,31.9750823974609,-0.630253970623016,-0.0371072590351105,14.0,0.897162735462189,-0.122197970747948,-59.1868362426758,-0.0319770239293575,7690.99072265625,11.9961042404175,0.440437465906143,206.586364746094,2.0,0.442407965660095,1.17778325080872,5.7676,0.0,8.25507259368896,2.41305565834045,0.0,0.0,10.0,640.710144042969,0.928571403026581,0.0,0.0,32.1336059570312,3675.71948242188,0.273765474557877,0.0,109.542205810547,73.9114227294922,19.4122619628906,0.0476190485060215,0.0,4.83128023147583,15.6637554168701,0.868474066257477,6.0,2.0,699.89697265625,6.02508497238159,10.6432332992554,0.0,-4015.27124023438,0.535296738147736,7.38324213027954,7.37206745147705,-132.674942016602,5.23520517349243,19.7260341644287,3.30561685562134,65.0,0.0,0.0,0.0,2.21138381958008,0.0,938.286804199219,415.74,0.30017551779747,0.0517889857292175,65.0,-5382.90087890625,0.891290247440338,0.0,-2.9300000667572,0.0,0.726234495639801,6.90689039230347,-177.864959716797,11.0,0.0,8.0,2704.0,0.125863581895828,0.273863315582275,2.0,-0.375984042882919,26.0,0.0,208.9188,334.0,0.0,6.0,44.2749290466309,0.0,11.0,27.8261032104492
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,2.38962864875793,0.0,2.38101196289062,4.21959447860718,1.64384686946869,0.0,1.12993609905243,0.0,4.43972778320312,7.11350584030151,0.0,0.288675129413605,24.4801998138428,11.4118309020996,1.03171575069427,0.0,76.0579986572266,0.0,0.0,0.0,3.0,5.49149465560913,0.0,0.0,0.157739534974098,0.144337564706802,23.7975635528564,-0.100554779171944,1.0,0.0,1.0,0.0,-0.0260570757091045,1.0,0.0,0.0,0.0,0.471505552530289,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.450028419494629,0.0,0.0,0.0,0.0,0.0,226.020004272461,0.842260479927063,0.0,0.0,0.536918759346008,5.0,0.0,-0.344300001859665,0.0,0.0442416183650494,0.0,1.0,0.0,0.0,80.610466003418,0.0,1.67999994754791,26.0,51.387035369873,0.191219091415405,4.0,4.23424530029297,2.0,0.0,0.0,4.16666650772095,4.8187837600708,0.0,1.63265311717987,0.0,0.979591846466064,0.598579823970795,0.288675129413605,0.0,0.0,0.0,0.333333343267441,1.0,0.0,2.0,5.21014499664307,1.0,0.0,6.71997594833374,26.0,4.16666666666667,6.66474103927612,1.63265306122449,2.0,8.02472877502441,1.0,0.979591836734694,0.0,0.40824830532074,0.0,2.0,240.728927612305,1.0,0.666666686534882,0.0,0.433012694120407,0.0,0.0,0.5,1.0,0.0,0.0,249.101669311523,0.0,6.0,0.244505882263184,0.0,6.0,279.905395507812,16.0,0.0,68.8050308227539,25.7800006866455,0.0,285.568389892578,0.0,0.0,0.0,0.144337564706802,0.0,0.126900359988213,12.2520704269409,0.144337564706802,14.0082683563232,-0.0846203714609146,0.0128357857465744,0.0,0.0,0.00833440199494362,211.767456054688,0.0,197.212600708008,11.9946517944336,0.612549304962158,21.7480220794678,0.0,0.173206269741058,1.60888981819153,0.7181,0.0,0.0,0.0,0.0,0.0,0.0,260.566711425781,0.5,0.0,0.0,3.99156379699707,166.104370117188,0.076923668384552,1.0,15.9079303741455,13.6868495941162,2.36180734634399,0.0,0.0,0.20412415266037,1.62993609905243,0.0,0.0,2.0,48.799243927002,0.216506347060204,1.02604758739471,0.0,-31.1082248687744,0.546312093734741,0.0,0.649519026279449,-8.06117248535156,0.144337564706802,0.118542492389679,0.0,6.0,0.0,0.0,0.0,0.0,0.0,15.0968236923218,28.68,0.0551623143255711,0.193905726075172,6.0,-9.62382507324219,0.806867122650146,0.0,-0.174999997019768,0.0,0.923076331615448,3.58496260643005,-2.49385213851929,0.0,0.0721687823534012,2.0,29.0,0.0721687823534012,0.0,0.0,-0.330045133829117,2.0,0.0,23.3247,26.0,0.0,0.0,4.40577745437622,0.0,0.0,2.8938467502594
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,2.09077024459839,0.0,3.29316282272339,5.17044115066528,1.73205077648163,0.0,0.866025388240814,0.0,2.56465029716492,6.89650535583496,0.0,0.0,28.6380996704102,14.8925180435181,1.17633986473083,0.0,92.0569982528687,0.0,0.0,0.0,4.0,3.14579558372498,0.0,0.0,0.179799735546112,0.100000001490116,0.0,-0.0708853974938393,0.5,0.0,2.0,0.0,-0.0199935827404261,0.0,0.5,0.0,0.0,0.414612054824829,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.466545343399048,0.0,0.0,0.0,0.0,0.0,214.029998779297,0.820200264453888,3.0,0.0,0.32336100935936,0.0,0.0,0.591600000858307,0.0,0.0250382646918297,0.0,0.0,0.0,1.0,90.7422103881836,0.0,1.57000005245209,48.0,35.7747917175293,0.135566502809525,4.0,2.77008867263794,6.0,1.0,0.0,7.0,0.354128658771515,0.0,4.16666650772095,7.0,2.66666674613953,0.704412162303925,0.20412415266037,0.0,0.0,0.0,0.5,3.0,0.0,2.0,7.00672578811646,3.0,0.0,8.49444484710693,24.0,7.0,7.24582433700562,4.16666666666667,1.0,7.21820688247681,0.0,2.66666666666667,0.25,0.61237245798111,0.0,6.99655437469482,213.901000976562,0.0,2.30940103530884,0.0,0.61237245798111,3.66418385505676,0.0,0.0,0.0,0.0,0.0,201.253967285156,1.0,6.0,0.227512463927269,0.0,7.0,194.227340698242,17.0,,154.646636962891,32.6699981689453,0.0,332.617218017578,58.4854698181152,0.0,,0.0,0.0,0.0585289783775806,12.55006980896,0.0,16.0168151855469,-0.0320381671190262,0.0282179713249207,0.0,0.0,-0.0203725434839725,213.008239746094,-0.00507174944505095,131.133148193359,11.9989995956421,0.295425087213516,14.978367805481,1.0,0.227690771222115,1.31365847587585,1.0096,0.0,0.0,0.0,0.0,0.0,0.0,272.812744140625,1.0,0.0,0.0,4.71688890457153,107.555442810059,0.0,0.0,16.7099304199219,8.32815742492676,2.42924332618713,0.0,0.0,0.240824833512306,1.22055470943451,0.0,0.0,0.0,59.8044853210449,0.181649655103683,0.845526337623596,0.0,-23.5777053833008,0.551688075065613,0.0,0.339076846837997,-6.65020990371704,0.0,0.349990546703339,0.0,6.0,0.0,0.0,0.0,0.0,0.0,19.8920021057129,32.67,0.173698246479034,0.113325379788876,6.0,-7.84235048294067,0.700938642024994,0.0,0.570999979972839,2.0,1.0,3.80735492706299,-2.21197438240051,3.0,0.0,0.0,36.0,0.0,0.0,0.0,-0.275216341018677,3.0,,28.716,24.0,0.0,0.0,5.69867038726807,0.0,3.0,3.34606528282166
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.48803377151489,0.0,1.76281273365021,3.10321760177612,1.33333337306976,0.0,0.0,0.0,2.35864877700806,9.79723739624023,0.0,0.0,30.9454002380371,5.46610021591187,1.34040486812592,0.0,165.833995819092,0.0,0.0,0.0,3.0,6.75458335876465,0.0,0.0,0.958716094493866,0.642857134342194,11.1328229904175,-0.406027644872665,0.0,0.0,0.0,0.0,-0.101506911218166,0.0,0.0,0.0,0.413265317678452,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.762228667736053,0.0,0.0,0.0,0.0,0.0,5.03999996185303,0.041283905506134,2.0,0.0,0.0174842234700918,0.0,0.0,2.42880010604858,0.0,0.00874211173504591,0.0,0.0,0.0,0.0,3.00213217735291,2.0,1.24000000953674,29.0,1.27143847942352,1.52579782142226e-10,0.0,0.635719239711761,4.0,0.0,0.0,6.0,16.0765762329102,0.0,2.22222232818604,6.0,3.0,0.594177007675171,0.666666686534882,0.0,0.0,0.0,0.333333343267441,0.0,0.333333343267441,0.0,2.36288285255432,0.0,0.0,36.8510131835938,22.0,6.0,12.8069496154785,2.22222222222222,0.0,29.2324562072754,0.0,3.0,0.0,1.33333337306976,0.0,34.8510131835938,374.542022705078,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,360.666381835938,0.0,5.0,0.431940317153931,0.0,6.0,356.131713867188,6.0,0.0,182.736328125,0.0,0.0,258.532135009766,0.0,0.0,4.0,0.0,0.0,0.134521722793579,1.67999994754791,0.0,34.9720077514648,-0.0448405742645264,-0.0672608613967896,0.0,0.0,0.0448405742645264,-247.399307250977,0.0,114.20630645752,11.998706817627,0.666666686534882,29.730297088623,0.0,0.176044747233391,2.21223258972168,3.0682,4.0,0.0,0.0,0.0,0.0,0.0,11.1328229904175,0.5,0.0,0.0,5.53557348251343,4.71488237380981,0.041283905506134,0.0,12.2399997711182,2.35744118690491,2.51778674125671,0.0,0.0,1.4578629732132,2.41960763931274,0.0,2.0,0.0,258.532135009766,0.0,1.28571426868439,0.0,-109.491424560547,0.783337414264679,0.0,0.0,-27.3728561401367,0.0,5.89906930923462,0.0,5.0,1.0,0.0,0.0,0.0,0.0,69.7170562744141,0.0,0.246189966797829,0.5,5.0,-29.5259990692139,4.73488248609044e-10,0.0,3.02600002288818,2.0,0.958716094493866,3.58496260643005,-7.38149976730347,0.0,0.0,0.0,24.0,0.0,0.0,0.0,-0.140288695693016,2.0,0.0,30.438,22.0,0.0,0.0,5.154700756073,0.0,0.0,2.64273452758789
-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%29,25.87473487854,1.0,48.2411079406738,59.0621719360352,19.8502044677734,0.0,15.802526473999,0.0,0.0780356228351593,13.3356523513794,0.0,13.6181535720825,215.361694335938,1859.14416503906,7.23225355148315,0.0,756.625988006592,10.1518077850342,30.0,6.96119689941406,29.0,5.56814384460449,1.0,0.0,0.516126334667206,2.44233775138855,133.092987060547,-2.00830912590027,19.22975730896,0.094130240380764,3.0,0.0,-0.0740541964769363,40.2944183349609,0.169491525423729,0.0,0.401662617921829,0.0736392587423325,27.0,6.0,0.0,0.0299336053431034,0.0,0.0,0.0,0.488879024982452,3.0,0.0,0.0,0.0,0.0,5059.169921875,0.483873665332794,51.0,2.0,1.88281011581421,30.0,0.0,2.54169988632202,0.0,0.0305867623537779,0.0,0.0,0.0,0.0,690.034057617188,0.0,3.66000008583069,15558.0,2685.0048828125,0.0607632584869862,3.0,43.6186332702637,94.0,7.0,0.0,43.5754089355469,2.58370399475098,0.0,18.0926647186279,4.0,10.9936227798462,0.820263922214508,6.67361116409302,0.0,0.0,0.78147441148758,0.482758611440659,12.0,1.69048857688904,0.0,547.975280761719,14.0,0.364250779151917,81.5679016113281,296.0,43.575409365125,89.0658493041992,18.092665067542,13.0,113.970138549805,1.0,10.9936224489796,0.234268993139267,11.4211730957031,2.0,120.709259033203,4515.97607421875,3.0,6.36754894256592,0.0,15.9002923965454,123.27668762207,30.0,1.29482793807983,5.8851318359375,22.8998527526855,0.0,5351.654296875,0.0,59.0,0.122451536357403,0.0,54.0,7820.77294921875,84.0,0.0,8203.173828125,243.429992675781,0.0,1061.08557128906,7567.369140625,0.0,0.0,0.0,0.0,0.904663622379303,57.0782089233398,0.413860529661179,31.9740791320801,-0.420519858598709,0.0574276857078075,14.0,0.846838653087616,0.0667069405317307,-38.5154495239258,-0.0635540559887886,4646.69140625,11.8500003814697,0.489900588989258,124.959991455078,3.0,0.362588912248611,1.52031660079956,9.9246,0.0,4.263108253479,0.708947658538818,0.0,0.0,16.0,577.83154296875,0.933333337306976,0.0,0.0,29.9956893920898,2248.41162109375,0.111451491713524,0.0,106.243789672852,36.5260543823242,18.2410659790039,0.0,0.0,4.13205909729004,14.6299867630005,0.0,2.0,1.0,616.347045898438,4.94287729263306,9.90606212615967,0.0,-2398.27978515625,0.541537046432495,6.25816869735718,6.68479299545288,-88.4339370727539,4.94550085067749,6.46023893356323,2.9638843536377,59.0,17.0322761535645,0.0,0.0,1.63562417030334,0.0,736.028381347656,249.09,0.302706837654114,0.0776234716176987,59.0,-2863.97436523438,3.58880996704102,0.0,1.63100004196167,0.0,0.888548493385315,6.75488758087158,-105.605911254883,10.0,0.0,3.0,2639.0,0.145334750413895,0.269423484802246,2.0,-0.286956012248993,28.0,0.0,197.6645,296.0,0.0,7.0,39.0010604858398,0.0,10.0,25.3850173950195
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,5.41302490234375,3.0,5.14201068878174,8.5961799621582,3.0808801651001,0.0,2.97274971008301,0.0,1.87712359428406,7.69288969039917,0.0,1.64266431331635,38.7957992553711,40.8013038635254,2.52155923843384,0.0,160.083995819092,1.33633148670197,0.0,0.291257828474045,6.0,3.8557140827179,0.0,0.0,0.180482730269432,0.414266437292099,74.5704803466797,-0.230118870735168,0.0,0.0,3.0,0.0,-0.0446017757058144,2.30940103530884,0.166666666666667,0.0,0.0,0.273766398429871,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.426811754703522,0.0,0.0,0.0,0.0,0.0,544.039978027344,0.819517254829407,3.0,0.0,1.04489994049072,0.0,0.0,-0.0710000023245811,0.0,0.035785648971796,0.0,3.0,0.0,0.0,153.923904418945,1.0,1.89999997615814,202.0,196.255874633789,0.108491227030754,5.0,6.72135543823242,13.0,1.0,0.0,10.0833330154419,2.47150826454163,0.0,4.296875,4.0,3.515625,0.773905038833618,1.18972265720367,0.0,1.19055080413818,0.0,0.5,4.0,0.0,1.0,20.1130084991455,4.0,0.0,15.0978765487671,56.0,10.0833333333333,14.3246440887451,4.296875,4.0,20.9801425933838,0.0,3.515625,0.57235711812973,1.25592231750488,0.0,14.9925518035889,479.616424560547,0.0,0.94494080543518,0.0,2.40841889381409,15.2093982696533,0.0,0.0,4.44007921218872,2.43677186965942,0.0,520.124084472656,0.0,12.0,0.293334871530533,0.0,12.0,660.572082519531,26.0,0.0,558.152465820312,44.7599983215332,0.0,358.814605712891,429.277130126953,0.0,0.0,0.0,0.0,0.582213878631592,22.0108985900879,0.0680413842201233,15.9989643096924,-0.398548871278763,0.249255999922752,0.0,0.184195280075073,-0.252439826726913,276.948059082031,0.194190248847008,552.574157714844,11.9967775344849,0.421088218688965,34.8387107849121,0.0,0.198630422353745,1.29573607444763,1.047,0.0,0.0,0.825481832027435,0.0,0.0,0.0,355.166564941406,1.0,0.0,0.0,7.57215070724487,452.844085693359,0.172065168619156,1.0,26.6231021881104,15.5089673995972,4.05795669555664,0.0,0.0,0.464261829853058,2.92510581016541,0.0,1.0,0.0,78.2185211181641,0.732688903808594,1.58915197849274,0.0,-99.730094909668,0.447836130857468,0.645101487636566,1.2160941362381,-19.3297443389893,0.584344267845154,0.00504099996760488,0.368961304426193,12.0,2.38110160827637,0.0,0.0,0.0523368380963802,0.0,33.8987426757812,44.76,0.260687798261642,0.204412758350372,12.0,-43.2215347290039,0.932610154151917,0.0,1.24000000953674,2.0,0.827934861183167,4.58496236801147,-8.37722301483154,2.0,0.0,0.0,114.0,0.0226804614067078,0.0546201802790165,0.0,-0.349194437265396,5.0,0.0,41.265,56.0,0.0,0.0,9.13782787322998,0.0,2.0,5.57538747787476
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,3.87279200553894,0.0,5.02542018890381,7.32193899154663,2.86036610603333,0.0,1.81676292419434,0.0,4.26698112487793,8.31507873535156,1.0,1.33160018920898,43.0695991516113,20.9727973937988,2.13229942321777,0.0,110.094997406006,0.504473328590393,6.0,0.0680413842201233,5.0,5.87873315811157,0.0,0.0,0.223924398422241,0.394337564706802,18.3488655090332,-0.138750270009041,1.65096366405487,0.0,2.0,0.0,-0.0243367701768875,5.85380077362061,0.0,0.0,0.0481125228106976,0.487739443778992,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.213093265891075,0.0,0.0,0.0,0.0,0.0,328.010009765625,0.776075601577759,7.0,0.0,0.480879694223404,6.0,0.0,1.09949994087219,0.0,0.0414706207811832,0.0,0.0,0.0,0.0,91.0195388793945,0.0,2.23000001907349,84.0,56.3984336853027,0.0224283691495657,2.0,4.8637490272522,10.0,0.0,0.0,7.11111116409302,8.94946479797363,0.0,2.72222232818604,0.0,1.70414197444916,0.518728017807007,0.760079681873322,0.0,0.0,0.0,0.400000005960464,1.0,0.16666667163372,0.0,11.8911361694336,1.0,0.0,9.35998821258545,42.0,7.11111111111111,9.16618537902832,2.72222222222222,1.0,12.3323707580566,1.0,1.70414201183432,0.200000002980232,1.47827804088593,0.0,10.498556137085,475.755249023438,0.0,2.44948983192444,0.0,1.55802857875824,4.33237028121948,6.0,0.0,2.80396580696106,2.07593297958374,0.0,513.632202148438,0.0,9.0,0.291220605373383,0.0,9.0,646.986633300781,20.0,0.0,496.295166015625,26.0200004577637,0.0,324.115417480469,175.91911315918,0.0,0.0,0.0,0.0,0.0171017944812775,11.3652772903442,0.0680413842201233,14.0030784606934,-0.00756432581692934,0.000468422949779779,3.0,0.20412415266037,0.00116423820145428,189.092071533203,-0.0036170668900013,212.201141357422,11.8500003814697,0.458141148090363,22.5366821289062,0.0,0.26476326584816,1.2358900308609,1.8856,0.0,0.0,0.0,0.0,0.0,3.0,265.778167724609,0.666666686534882,0.0,0.0,5.80940103530884,164.684127807617,0.0535789132118225,0.0,22.5147228240967,14.2022075653076,3.02670907974243,0.0,0.0,0.602670907974243,2.36004233360291,0.0,0.0,0.0,76.6861114501953,0.524786233901978,1.43473982810974,0.0,-47.5170135498047,0.564655601978302,0.638621687889099,0.759900152683258,-8.33447456359863,0.524786233901978,1.20890021324158,0.148059085011482,9.0,1.65096366405487,0.0,0.0,0.0138888889923692,0.0,26.2622547149658,26.02,0.139932289719582,0.200294524431229,9.0,-16.2728805541992,0.16421914100647,0.0,1.10800004005432,0.0,0.946421086788177,4.16992521286011,-2.85425996780396,0.0,0.0,1.0,67.0,0.0240562614053488,0.0620014108717442,0.0,-0.302245378494263,4.0,0.0,40.3284,42.0,0.0,2.0,6.85337114334106,0.0,0.0,4.19837713241577
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,3.8120710849762,0.0,4.00382709503174,6.59311389923096,2.70689940452576,,1.63259243965149,0.0,2.75152254104614,7.5049524307251,0.0,1.04337978363037,38.597599029541,25.1004638671875,1.51665222644806,0.0,152.06499671936,0.402368932962418,0.0,0.0833333358168602,7.0,3.29998850822449,0.0,0.0,0.310242086648941,0.229099437594414,133.276702880859,-0.454246193170547,2.40685200691223,0.0,0.0,0.0,-0.0917368307709694,2.14913988113403,0.6,0.0,0.0,0.269324749708176,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.476890295743942,,0.0,0.0,0.0,0.0,374.059997558594,0.689757883548737,3.0,3.0,1.00992071628571,0.0,0.0,-1.49870002269745,0.0,0.0618490688502789,0.0,1.0,0.0,1.0,95.4952392578125,0.0,1.35000002384186,176.0,139.82096862793,0.162690117955208,4.0,8.56284713745117,11.0,1.0,0.0,11.0,9.21174621582031,0.0,6.69421482086182,11.0,5.28925609588623,0.595635116100311,0.492799282073975,0.0,0.0,0.0,0.428571432828903,6.0,0.0,4.0,11.9938697814941,6.0,0.0,14.8178520202637,42.0,11.0,12.2421007156372,6.69421487603306,4.0,13.5465745925903,3.0,5.28925619834711,0.0,0.921654641628265,0.0,14.3762331008911,366.863006591797,3.0,0.0,0.0,1.09341299533844,13.1549510955811,0.0,0.0,0.0,1.17466759681702,0.0,375.336242675781,1.0,10.0,0.230035796761513,0.0,11.0,406.310699462891,23.0,,362.278961181641,93.3600006103516,0.0,238.80859375,290.172515869141,0.0,,0.0,0.0,0.345785915851593,14.7364835739136,0.0,16.016996383667,-0.0820218622684479,-0.132803082466125,0.0,0.0,0.080247737467289,141.212265014648,-0.0187280792742968,544.794982910156,11.9989995956421,0.437303990125656,57.1470565795898,1.0,0.20545557141304,1.43984770774841,-1.6847,0.0,1.16253924369812,0.0,0.0,0.0,0.0,256.648773193359,0.75,3.0,0.0,6.05009365081787,375.776641845703,0.358188599348068,0.0,22.2095165252686,23.0131301879883,3.22218060493469,0.0,0.0,0.284740597009659,2.05428457260132,0.0,0.0,0.0,115.4365234375,0.283994674682617,1.10583126544952,0.0,-169.018325805664,0.525653481483459,0.211227580904961,0.581884324550629,-34.1339263916016,0.269578874111176,2.24610161781311,0.0865333676338196,10.0,0.0,0.0,0.0,0.0129099441692233,0.0,42.9522323608398,93.36,0.173885747790337,0.143624931573868,10.0,-62.8892364501953,1.07263445854187,0.0,-2.36500000953674,3.0,0.641811430454254,4.45943164825439,-12.7007322311401,6.0,0.0,3.0,105.0,0.0,0.0,0.0,-0.394912630319595,6.0,,37.5464,42.0,0.0,0.0,8.69023418426514,0.0,6.0,5.23991203308105
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,1.35355341434479,1.0,1.98292756080627,3.10556173324585,0.70710676908493,0.0,0.353553384542465,0.0,1.26053285598755,6.16513395309448,0.0,0.0,22.2912998199463,6.23527908325195,0.671533823013306,0.0,110.926997184753,0.0,0.0,0.0,4.0,4.77278184890747,0.0,0.0,0.516574859619141,0.0,23.8368091583252,-0.321471929550171,0.5,0.0,0.0,0.0,-0.0880762189626694,0.0,0.5,0.0,0.0,0.542313277721405,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.7504802942276,0.0,0.0,0.0,0.0,0.0,44.0299987792969,0.483425140380859,0.0,0.0,0.300842374563217,0.0,0.0,0.924300014972687,0.0,0.051033116877079,0.0,0.0,0.0,0.0,49.6513824462891,0.0,1.35000002384186,20.0,30.8987636566162,0.145255610346794,0.0,5.24148321151733,2.0,0.0,0.0,5.0,12.9270191192627,0.0,4.0,5.0,4.0,0.627651691436768,0.0,0.0,0.0,0.0,0.5,1.0,0.0,2.0,2.5290310382843,1.0,0.0,21.1999759674072,14.0,5.0,8.56765842437744,4.0,1.0,8.86397171020508,0.0,4.0,0.0,0.0,0.0,5.90347480773926,156.442977905273,0.0,0.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,131.628326416016,0.0,4.0,0.216235861182213,0.0,5.0,94.4086608886719,9.0,0.0,58.8737564086914,9.22999954223633,0.0,296.643280029297,22.8639373779297,0.0,2.0,0.0,0.0,0.28129854798317,7.12882804870605,0.0,34.9701538085938,-0.241093024611473,0.153912678360939,0.0,0.0,-0.0687064453959465,-10.6238269805908,0.0152375204488635,199.439346313477,11.998706817627,0.498882681131363,44.5817718505859,0.0,0.228881388902664,1.97650825977325,1.3956,2.0,0.0,0.0,0.0,0.0,0.0,154.928131103516,1.0,0.0,0.0,4.09024858474731,96.4139938354492,0.0743784382939339,0.0,11.3491716384888,16.3550987243652,2.18091773986816,0.0,0.0,0.0,0.858777821063995,0.0,0.0,0.0,165.551956176758,0.0,0.462910056114197,0.0,-103.025352478027,0.727145254611969,0.0,0.262445330619812,-28.2266750335693,0.0,0.854330480098724,0.0,4.0,0.0,0.0,0.0,0.0,0.0,53.0561065673828,9.23,0.186238631606102,0.240013495087624,4.0,-33.0175743103027,0.451100260019302,0.0,0.833999991416931,0.0,0.925621569156647,3.32192802429199,-9.04608726501465,2.0,0.0,0.0,24.0,0.0,0.0,0.0,-0.337501972913742,3.0,0.0,22.525,14.0,0.0,0.0,4.12132024765015,0.0,2.0,2.41421365737915
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,3.72296214103699,0.0,5.6669864654541,8.0134801864624,2.73259806632996,0.0,1.95284569263458,0.0,0.465684592723846,7.66494607925415,0.0,0.925528645515442,38.9272994995117,30.3532466888428,1.31551885604858,0.0,150.072997093201,0.284517794847488,0.0,0.0833333358168602,7.0,3.34048342704773,0.0,0.0,0.292564392089844,0.115432038903236,94.9792861938477,-0.364167839288712,1.10520946979523,0.0,1.0,0.0,-0.0727265998721123,1.31037068367004,0.5,0.0,0.0141421351581812,0.31678780913353,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.565913736820221,0.0,0.0,0.0,0.0,0.0,331.059997558594,0.707435607910156,6.0,2.0,0.880576372146606,0.0,0.0,0.0143999997526407,0.0,0.0445025973021984,0.0,0.0,0.0,1.0,106.513488769531,0.0,1.35000002384186,172.0,132.582046508789,0.1286551207304,4.0,6.70043563842773,12.0,1.0,0.0,11.0,11.6019802093506,0.0,6.69421482086182,11.0,4.44444465637207,0.708052039146423,0.402368932962418,0.0,0.0,0.0,0.428571432828903,6.0,0.117851130664349,3.0,14.6538171768188,6.0,0.0,14.4033708572388,42.0,11.0,12.2423791885376,6.69421487603306,4.0,14.017219543457,2.0,4.44444444444444,0.0,1.06903564929962,0.0,15.2938442230225,377.940277099609,2.0,0.965489387512207,0.0,1.49162459373474,14.708324432373,0.0,0.333333343267441,0.333333343267441,1.38388347625732,0.0,384.403167724609,1.41421353816986,10.0,0.164163246750832,0.0,11.0,420.789245605469,22.0,0.0,404.566558837891,85.4899978637695,0.0,293.044952392578,312.366851806641,0.0,0.0,0.0,0.0,0.305188626050949,14.9632768630981,0.0,16.0169315338135,-0.188027054071426,0.112496584653854,0.0,0.0,-0.0670111775398254,160.980072021484,-0.105968192219734,482.990905761719,11.9989995956421,0.407361775636673,45.4877700805664,2.0,0.280386239290237,1.53932952880859,-0.104,0.0,0.646330416202545,0.0,0.0,0.0,0.0,274.502166748047,0.75,2.0,0.0,6.2656364440918,341.684967041016,0.244776695966721,0.0,21.8407230377197,17.2680854797363,3.20918464660645,0.0,0.0,0.225358620285988,1.70274019241333,0.0,1.0,0.0,113.522079467773,0.234326258301735,0.94076257944107,0.0,-141.305953979492,0.566054046154022,0.170290693640709,0.495105147361755,-28.2196826934814,0.192866832017899,0.000207360004424118,0.0640766695141792,10.0,0.0,0.0,1.0,0.0158113874495029,0.0,44.0493202209473,85.49,0.236371263861656,0.1898432970047,10.0,-54.830135345459,1.03097522258759,0.0,-0.633000016212463,2.0,0.755223333835602,4.45943164825439,-10.9499206542969,5.0,0.0,2.0,103.0,0.0,0.0,0.0,-0.394360452890396,6.0,0.0,40.1916,42.0,0.0,0.0,8.69023418426514,0.0,5.0,5.25674867630005
-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%2922,10.1545791625977,1.0,9.46435451507568,12.7948894500732,9.88047313690186,0.0,6.56309461593628,0.0,1.15562784671783,14.6164236068726,0.0,4.59918737411499,137.528106689453,72.9658584594727,1.8531106710434,0.0,959.17098903656,3.18065547943115,12.0,1.79964232444763,10.0,9.58401584625244,1.0,0.0,0.86932098865509,2.55701327323914,11.5908975601196,-1.09853935241699,0.0,0.0,0.0,0.0,-0.0869545266032219,0.0,0.0833333333333333,0.0,2.12901735305786,0.239429712295532,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.436577707529068,0.0,0.0,0.0,0.0,0.0,70.1100006103516,0.130679026246071,13.0,0.0,0.165135845541954,12.0,0.0,6.28609991073608,0.0,0.0140357483178377,0.0,0.0,0.0,0.0,66.0418395996094,0.0,1.57000005245209,1096.0,83.455436706543,0.115469813346863,0.0,7.09330797195435,46.0,0.0,0.0,19.3263893127441,2.77520537376404,0.0,7.08692455291748,0.0,3.2544379234314,0.834596693515778,2.19666647911072,0.0,0.0,0.0,0.5,1.0,1.20315861701965,0.0,34.2591857910156,1.0,0.0,456.355377197266,122.0,19.3263888888889,81.1909408569336,7.08692476260044,0.0,151.381881713867,0.0,3.25443786982249,0.0,6.86149024963379,0.0,537.89453125,3610.58837890625,0.0,0.0,0.0,9.97192478179932,493.314270019531,12.0,0.0,0.0,14.8875532150269,0.0,4289.15673828125,0.0,24.0,0.144832104444504,0.0,23.0,6266.685546875,23.0,0.0,6869.4404296875,9.22999954223633,0.0,699.306030273438,5245.12451171875,0.0,0.0,0.0,0.0,0.318356186151505,14.8159999847412,0.0740740746259689,78.927360534668,-0.0405459180474281,-0.182170793414116,12.0,0.422748655080795,-0.0133869862183928,-525.098266601562,0.0755528509616852,898.342834472656,11.9988374710083,0.428945958614349,71.7936782836914,0.0,0.304773569107056,1.36669051647186,11.1039,10.0,0.0,0.0,0.0,0.0,0.0,92.8993148803711,1.0,0.0,0.0,26.0478591918945,117.394569396973,0.0163046102970839,0.0,52.4220008850098,9.97797012329102,13.2280530929565,0.0,0.0,11.1241140365601,11.8301153182983,0.0,0.0,0.0,617.997619628906,17.7992458343506,14.5842199325562,0.0,-780.948303222656,0.501166820526123,25.9881248474121,7.79506397247314,-61.8157043457031,4.34945487976074,39.5150527954102,2.70060682296753,24.0,22.3797340393066,0.0,0.0,1.34049153327942,0.0,439.332580566406,9.23,0.155495092272758,0.100675337016582,24.0,-555.173706054688,1.47742342948914,0.0,9.27099990844727,0.0,0.983695387840271,5.52356195449829,-43.9445953369141,2.0,0.0,0.0,368.0,0.03125,0.319626659154892,0.0,-0.302632331848145,9.0,10.0,129.958,122.0,0.0,0.0,17.6353092193604,0.0,2.0,10.5899991989136
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,3.3627552986145,0.0,7.46159648895264,8.77520084381104,2.24740028381348,0.0,1.12370014190674,0.0,1.11539673805237,6.88895463943481,0.0,0.669575989246368,33.4347991943359,21.9075736999512,0.851104617118835,0.0,136.065997123718,0.378354996442795,0.0,0.246399641036987,8.0,2.96630382537842,0.0,0.0,0.338148295879364,0.0645497217774391,122.307693481445,-0.377821326255798,2.94168281555176,0.0,0.0,0.0,-0.0822699815034866,1.59054148197174,0.666666666666667,0.0,0.0,0.353002548217773,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.527145981788635,0.0,0.0,0.0,0.0,0.0,271.049987792969,0.661851704120636,4.0,1.0,0.739502966403961,0.0,0.0,-1.46920001506805,0.0,0.0526438094675541,0.0,0.0,0.0,0.0,96.5722808837891,1.0,1.46000003814697,153.0,107.902557373047,0.0527053102850914,3.0,7.68137788772583,8.0,2.0,0.0,10.0,9.50019073486328,0.0,7.11111116409302,10.0,7.0,0.80750834941864,0.288675129413605,0.0,0.0,0.0,0.5,4.0,0.0,4.0,10.1952219009399,4.0,0.0,13.0433835983276,36.0,10.0,10.7162055969238,7.11111111111111,3.0,11.0482978820801,2.0,7.0,0.0,0.492799282073975,0.0,10.3244895935059,301.804840087891,1.0,0.0,0.0,0.348461717367172,7.57763814926147,0.0,0.25,0.0,0.246399641036987,0.0,293.374176025391,0.0,9.0,0.0969897583127022,0.0,10.0,282.123168945312,20.0,0.0,235.188873291016,78.7600021362305,0.0,259.676940917969,177.470901489258,0.0,0.0,0.0,0.0,0.35296893119812,13.5080699920654,0.0,16.0169315338135,-0.100357033312321,-0.127072513103485,0.0,0.0,0.0137762976810336,123.649726867676,0.0797282829880714,426.800720214844,11.9989995956421,0.611936092376709,51.5349960327148,1.0,0.387728691101074,1.66334676742554,-1.7748,0.0,0.543690204620361,0.0,0.0,0.0,0.0,252.817184448242,1.0,1.0,0.0,5.53935098648071,282.478790283203,0.320190072059631,0.0,20.0739307403564,20.1091270446777,2.98719310760498,0.0,0.0,0.0719958618283272,1.70863246917725,0.0,1.0,1.0,129.167449951172,0.0414556711912155,0.906039774417877,0.0,-144.32194519043,0.524264633655548,0.0254543796181679,0.445021569728851,-31.4258689880371,0.216836333274841,2.15854859352112,0.0975546464323997,9.0,0.0,0.0,1.0,0.0353217720985413,0.0,49.3399848937988,83.34,0.287198930978775,0.257008939981461,9.0,-55.1287651062012,0.462499707937241,0.0,-1.74500000476837,3.0,0.679809927940369,4.32192802429199,-12.0041990280151,6.0,0.0,2.0,109.0,0.0,0.0,0.0,-0.394452631473541,7.0,0.0,36.2982,36.0,0.0,0.0,7.81999111175537,0.0,6.0,4.80806064605713
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.45028877258301,3.0,4.98613500595093,8.67974090576172,3.03234791755676,0.0,1.24069023132324,0.0,0.320574879646301,8.39773941040039,0.0,0.901047587394714,42.2757987976074,39.304759979248,3.01781415939331,0.0,213.919996261597,0.40824830532074,0.0,0.0,6.0,3.13474416732788,0.0,0.0,0.474609404802322,0.553819298744202,66.2688827514648,-0.597479701042175,0.0,0.0186432246118784,2.0,0.0,-0.0723671689629555,1.0,0.4,0.0,0.0,0.227560520172119,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.334937065839767,0.0,0.0,0.0,0.0,0.0,179.070007324219,0.525390565395355,7.0,0.0,0.661407470703125,0.0,0.0,1.03320002555847,0.0,0.0416450649499893,0.0,0.0,0.0,0.0,102.943717956543,2.0,1.12999999523163,168.0,129.594512939453,0.0778584852814674,0.0,8.15983009338379,12.0,1.0,0.0,11.0,3.13664197921753,0.0,4.79289960861206,11.0,4.44444465637207,0.729863286018372,1.33502495288849,0.0,1.5,0.176776692271233,0.5,4.0,0.0,0.0,20.4562301635742,4.0,0.0,35.1737976074219,46.0,11.0,24.6407566070557,4.79289940828402,4.0,34.3316535949707,0.0,4.44444444444444,0.25,2.12078189849854,0.0,22.4316387176514,341.682891845703,0.0,0.5,0.0,1.92951393127441,22.2203903198242,0.0,0.0,0.400000005960464,1.3216780424118,0.0,340.519897460938,0.0,10.0,0.34768483042717,0.0,11.0,375.244720458984,18.0,0.0,310.168304443359,54.5699996948242,0.0,376.37939453125,243.106704711914,0.0,2.0,0.0,0.0,0.62253075838089,22.6784496307373,0.0,34.970157623291,-0.606948912143707,0.545852959156036,0.0,0.0,-0.253500878810883,22.4781932830811,-0.153742998838425,557.244201660156,11.9985990524292,0.477007985115051,50.4673194885254,0.0,0.180842518806458,1.25241148471832,2.6804,2.0,0.0,1.5,0.0,1.0,0.0,232.563232421875,1.0,0.0,0.0,7.6492862701416,292.770874023438,0.149710029363632,0.0,22.9055519104004,18.4341163635254,3.57076072692871,0.0,0.0,0.504617691040039,2.79270768165588,0.0,1.0,0.0,210.085037231445,0.386088639497757,1.21125984191895,0.0,-264.473358154297,0.440466374158859,0.272350877523422,0.517270445823669,-32.033203125,0.284269422292709,1.06750226020813,0.146458253264427,10.0,0.0,0.0,0.0,0.0,0.0,92.993782043457,54.57,0.457887351512909,0.363705605268478,10.0,-117.06867980957,0.675791501998901,0.0,1.20700001716614,2.0,0.85029000043869,4.45943164825439,-14.1794424057007,4.0,0.0,0.0,94.0,0.0,0.0,1.0,-0.287472993135452,5.0,0.0,42.4985,46.0,0.0,0.0,8.90577697753906,0.0,4.0,5.03782272338867
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,2.30209517478943,0.0,2.6343035697937,4.49784135818481,1.47839784622192,0.0,0.696923434734344,0.0,8.23572063446045,6.38538599014282,0.0,0.20412415266037,26.3428001403809,12.4273996353149,1.12439095973969,0.0,96.0449981689453,0.0,0.0,0.0,5.0,3.01596093177795,0.0,0.0,0.257888227701187,0.141421362757683,47.6581993103027,-0.177438333630562,1.0,0.0,1.0,0.0,-0.0535408854484558,0.0,0.5,0.0,0.0,0.573127329349518,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.480403959751129,0.0,0.0,0.0,0.0,0.0,154.039993286133,0.74211174249649,3.0,1.0,0.510605216026306,0.0,0.0,-0.448599994182587,0.0,0.0487719029188156,0.0,0.0,0.0,1.0,58.5580291748047,0.0,1.35000002384186,50.0,40.2904777526855,0.164333686232567,2.0,3.84845876693726,5.0,1.0,0.0,7.0,11.8334617614746,0.0,4.16666650772095,7.0,3.83999991416931,0.530952453613281,0.288675129413605,0.0,0.0,0.0,0.400000005960464,4.0,0.0,2.0,5.74021482467651,4.0,0.0,9.26891422271729,24.0,7.0,7.57791662216187,4.16666666666667,2.0,7.38411378860474,1.0,3.84,0.0,0.492799282073975,0.0,6.38383531570435,181.283050537109,1.0,0.81649661064148,0.0,0.40824830532074,4.21764993667603,0.0,0.0,0.0,0.20412415266037,0.0,171.201019287109,1.0,6.0,0.249984562397003,0.0,7.0,163.016357421875,15.0,,112.257606506348,52.9000015258789,0.0,233.246215820312,54.1669654846191,0.0,0.0,0.0,0.0,0.158046767115593,10.3636560440063,0.0,16.0168704986572,-0.059879194945097,-0.0158050321042538,0.0,0.0,0.0271127112209797,136.020538330078,-0.0589582063257694,193.274475097656,11.9989995956421,0.610410094261169,28.7401142120361,1.0,0.189261317253113,1.69178760051727,-0.4081,0.0,0.200000002980232,0.0,0.0,0.0,0.0,208.462478637695,0.666666686534882,1.0,0.0,4.16410255432129,143.431259155273,0.169659838080406,0.0,14.4183435440063,13.7002429962158,1.96224331855774,0.0,0.0,0.157735019922256,1.18651235103607,0.0,0.0,0.0,72.4419403076172,0.085546188056469,0.562991499900818,0.0,-49.8432121276855,0.600973546504974,0.0182574186474085,0.185546189546585,-15.0398712158203,0.0182574186474085,0.201241955161095,0.0,6.0,0.0,0.0,0.0,0.0,0.0,20.3492622375488,52.9,0.173584669828415,0.304902225732803,6.0,-14.0011787414551,0.739146888256073,0.0,-0.984000027179718,2.0,0.830340147018433,3.80735492706299,-4.22476625442505,3.0,0.0,1.0,45.0,0.0,0.0,0.0,-0.394351631402969,4.0,,25.5108,24.0,0.0,0.0,5.69867038726807,0.0,3.0,3.30806040763855
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,1.35355341434479,0.0,2.37837719917297,3.40789270401001,0.70710676908493,0.0,0.353553384542465,0.0,11.6038112640381,7.11486625671387,0.0,0.0,25.2765998840332,6.56432390213013,0.750237047672272,0.0,106.938997268677,0.0,0.0,0.0,4.0,5.25948715209961,0.0,0.0,0.49403327703476,0.0,0.0,-0.175123825669289,2.38110160827637,0.0,0.0,0.0,-0.0680654942989349,0.0,0.25,0.0,0.0,0.476484477519989,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.249254256486893,0.0,0.0,0.0,0.0,0.0,44.0200004577637,0.50596672296524,2.0,0.0,0.179353967308998,0.0,0.0,1.51820003986359,0.0,0.0292602945119143,0.0,0.0,0.0,0.0,72.5339279174805,1.0,1.57000005245209,20.0,25.7116680145264,0.0819505006074905,1.0,4.19467163085938,2.0,0.0,0.0,5.0,36.1017227172852,0.0,4.0,5.0,4.0,0.922166585922241,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,2.65810132026672,0.0,0.0,20.4255065917969,14.0,5.0,7.90347480773926,4.0,0.0,6.90347480773926,0.0,4.0,0.0,0.0,0.0,5.90347480773926,206.063125610352,0.0,0.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,174.897933959961,0.0,4.0,0.220146894454956,0.0,5.0,125.042137145996,9.0,0.0,74.689338684082,0.0,0.0,378.625305175781,28.1061096191406,0.0,2.0,0.0,0.0,0.0772592276334763,5.21282815933228,0.0,34.9701538085938,-0.0332078598439693,0.0113530382514,0.0,0.0,-0.0365978591144085,4.51829767227173,0.0198230687528849,134.214263916016,11.9986352920532,0.434697031974792,36.8500061035156,0.0,0.273426949977875,1.18125581741333,1.9777,2.0,0.0,0.0,0.0,0.0,0.0,191.571792602539,1.0,0.0,0.0,4.12959432601929,67.9079513549805,0.0,0.0,12.3071718215942,11.0786876678467,2.19801902770996,0.0,0.0,0.0,1.0765768289566,0.0,0.0,0.0,187.053497314453,0.0,0.534522473812103,0.0,-66.3063125610352,0.497304528951645,0.0,0.303045749664307,-25.7713184356689,0.0,2.30493116378784,0.0,4.0,0.0,0.0,0.0,0.0,0.0,70.8231887817383,0.0,0.087548516690731,0.231378927826881,4.0,-25.1052474975586,0.279278516769409,0.0,2.09899997711182,3.0,1.0,3.32192802429199,-9.7576732635498,1.0,0.0,0.0,24.0,0.0,0.0,2.0,-0.1925930082798,3.0,0.0,25.713,14.0,0.0,0.0,4.12132024765015,0.0,1.0,2.41421365737915
-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%29,6.65500354766846,1.0,9.37402725219727,12.1297779083252,4.95308971405029,0.0,3.54509949684143,0.0,0.794017434120178,10.8838262557983,0.0,2.34703993797302,66.7221984863281,54.1270751953125,1.96126103401184,0.0,276.020994186401,1.4365941286087,6.0,0.955023646354675,10.0,4.26273488998413,0.0,0.0,0.506268978118896,0.538583755493164,148.425827026367,-0.748836755752563,3.83851957321167,0.0,1.0,0.0,-0.0981903821229935,10.4897899627686,0.25,0.0,0.0748741030693054,0.235716879367828,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.191810116171837,0.0,0.0,0.0,0.0,0.0,385.049987792969,0.493730992078781,14.0,1.0,0.730291426181793,6.0,0.0,1.0194000005722,0.0,0.0349633805453777,0.0,0.0,0.0,0.0,114.546325683594,1.0,2.11999988555908,479.0,169.428695678711,0.0654990673065186,0.0,8.11155605316162,21.0,2.0,0.0,14.0625,4.53124046325684,0.0,6.66666650772095,8.0,4.42361116409302,0.88913494348526,1.20719146728516,0.0,0.0,0.0,0.5,3.0,0.232307806611061,0.0,27.3906803131104,4.0,0.0,62.3559684753418,74.0,14.0625,23.3131351470947,6.66666666666667,3.0,35.0723724365234,0.0,4.42361111111111,0.0,2.33566164970398,1.0,42.4919700622559,940.775756835938,1.0,1.22089838981628,0.0,3.09955525398254,47.0218544006348,6.0,0.0,0.962657153606415,3.64803600311279,0.0,1042.34143066406,0.0,16.0,0.161689773201942,0.0,16.0,1326.396484375,25.0,0.0,1277.05493164062,63.5999984741211,0.0,333.239501953125,1006.46496582031,0.0,0.0,0.0,0.0,0.501053929328918,14.9608631134033,0.0833333358168602,78.9183349609375,-0.214857488870621,-0.00435157911852002,2.0,0.107038088142872,0.0099865747615695,-6.03912305831909,-0.125790327787399,712.444702148438,11.9962329864502,0.452971279621124,64.1355514526367,0.0,0.329608350992203,1.22922265529633,0.906599999999999,1.0,0.814325273036957,0.381571412086487,0.0,0.0,4.0,237.813095092773,1.0,0.0,0.0,10.0226707458496,351.756042480469,0.308151364326477,0.0,31.6191368103027,16.840648651123,5.12492561340332,0.0,0.0,0.932685673236847,3.74247550964355,0.0,3.0,0.0,243.85221862793,1.08678328990936,2.40836000442505,0.0,-360.688690185547,0.584441244602203,1.02071511745453,1.47898554801941,-47.2949028015137,0.741328060626984,1.03917634487152,0.363948464393616,16.0,3.71151256561279,0.0,0.0,0.215779185295105,0.0,117.45516204834,66.43,0.304283171892166,0.192733287811279,16.0,-173.731231689453,0.794489204883575,0.0,1.22800004482269,4.0,0.691848635673523,5.0,-22.7803134918213,4.0,0.0,1.0,236.0,0.0277777779847383,0.0252291187644005,1.0,-0.349045783281326,9.0,1.0,60.028,74.0,0.0,1.0,12.1293916702271,0.0,4.0,7.54091262817383
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,2.85162401199341,0.0,4.95091485977173,7.11455488204956,1.9711971282959,0.0,1.3690824508667,0.0,1.63653671741486,7.69400882720947,0.0,0.696923434734344,38.3759002685547,23.8698081970215,1.47528862953186,0.0,116.078997612,0.144337564706802,0.0,0.0,6.0,3.34783816337585,0.0,0.0,0.345149308443069,0.100000001490116,0.0,-0.220686614513397,2.94168281555176,0.0,0.0,0.0,-0.0382988564670086,0.0,0.625,0.0,0.0,0.243063971400261,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.46451535820961,,0.0,0.0,0.0,0.0,252.029998779297,0.654850721359253,3.0,0.0,0.418708026409149,0.0,0.0,1.32439994812012,0.0,0.0332502201199532,0.0,0.0,0.0,1.0,94.9695129394531,2.0,1.78999996185303,102.0,60.7229957580566,0.0967525616288185,2.0,4.82210206985474,8.0,1.0,0.0,9.0,0.515435397624969,0.0,6.125,9.0,4.5,0.841713070869446,0.20412415266037,0.0,0.0,0.0,0.5,3.0,0.0,2.0,11.7275142669678,3.0,0.0,10.4944448471069,32.0,9.0,9.24582481384277,6.125,1.0,9.21820735931396,0.0,4.5,0.16666667163372,0.492799282073975,0.0,9.32892513275146,344.421539306641,0.0,3.18108296394348,0.0,0.679412364959717,7.99655437469482,0.0,0.0,0.0,0.492799282073975,2.0,334.064422607422,1.0,8.0,0.207362040877342,0.0,9.0,333.302703857422,19.0,,293.166076660156,32.6699981689453,0.0,380.821044921875,216.948318481445,0.0,,0.0,0.0,0.0672189965844154,12.55006980896,0.0,16.0168170928955,-0.0429956614971161,0.0416407063603401,0.0,0.0,-0.0338809154927731,117.940811157227,0.000680255121551454,243.494934082031,11.9989995956421,0.30347952246666,27.2473945617676,1.0,0.271914035081863,1.25613021850586,1.3418,0.0,0.0,0.0,0.0,0.0,0.0,249.380935668945,1.0,0.0,0.0,5.28580331802368,159.452835083008,0.0,0.0,20.2299308776855,12.6623830795288,2.64802289009094,0.0,0.0,0.156294882297516,1.53059780597687,0.0,0.0,0.0,131.440124511719,0.162123441696167,0.795167148113251,0.0,-84.042106628418,0.488135367631912,0.0804737880825996,0.439246505498886,-14.5850114822388,0.152549713850021,1.75403535366058,0.0372678004205227,8.0,0.0,0.0,0.0,0.0,0.0,50.0551643371582,32.67,0.174141317605972,0.0909933969378471,8.0,-32.0050048828125,0.688351392745972,0.0,0.9549999833107,3.0,1.0,4.16992521286011,-5.55427932739258,5.0,0.0,0.0,70.0,0.0,0.0,2.0,-0.275003045797348,5.0,,37.762,32.0,0.0,0.0,7.11288404464722,0.0,5.0,4.34606504440308
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,3.14296913146973,0.0,2.87789344787598,5.0236120223999,1.57069683074951,0.0,0.971404492855072,0.0,4.19594287872314,6.88876247406006,0.0,0.333333343267441,30.9272003173828,15.3441333770752,1.35930562019348,0.0,108.055997848511,0.0,0.0,0.0,5.0,3.09585380554199,0.0,0.0,0.259803473949432,0.323995530605316,44.7250862121582,-0.187695980072021,0.0,0.0,2.0,0.0,-0.0565590597689152,1.0,0.428571428571429,0.0,0.0,0.541738331317902,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.483798801898956,0.0,0.0,0.0,0.0,0.0,233.039993286133,0.740196526050568,3.0,1.0,0.534757733345032,0.0,0.0,-0.459300011396408,0.0,0.0341625288128853,0.0,1.0,0.0,1.0,78.3124008178711,0.0,1.46000003814697,71.0,56.5770797729492,0.156543299555779,2.0,3.61437749862671,6.0,1.0,0.0,8.0,16.415491104126,0.0,3.9375,8.0,5.0,0.719614148139954,0.696923434734344,0.0,0.0,0.0,0.400000005960464,4.0,0.0,1.0,7.24412393569946,4.0,0.0,10.2689142227173,30.0,8.0,8.5779161453247,3.9375,2.0,9.71620559692383,1.0,5.0,0.25,0.6910440325737,0.0,7.55002069473267,245.543685913086,1.0,1.0,0.0,0.902368903160095,6.38383531570435,0.0,0.0,1.15470051765442,0.666666686534882,0.0,239.752548217773,1.0,7.0,0.27058333158493,0.0,8.0,251.288970947266,18.0,,170.74543762207,52.9000015258789,0.0,280.543212890625,119.114356994629,0.0,0.0,0.0,0.0,0.148202463984489,12.55006980896,0.0,16.0168704986572,-0.0514361634850502,-0.0150112127885222,0.0,0.0,0.0180034972727299,156.256637573242,-0.0496573746204376,234.991287231445,11.9989995956421,0.685109078884125,29.5088577270508,1.0,0.179655030369759,1.75523018836975,-0.0196,0.0,0.200000002980232,0.0,0.0,0.0,0.0,240.762466430664,0.666666686534882,1.0,0.0,5.03434610366821,173.939727783203,0.137502148747444,0.0,17.5119304656982,11.111988067627,2.38981294631958,0.0,0.0,0.221034348011017,1.77089428901672,0.0,0.0,0.0,84.5058288574219,0.269662320613861,0.667832374572754,0.0,-61.0515518188477,0.58632230758667,0.099662408232689,0.41572168469429,-18.3968696594238,0.048240453004837,0.210956484079361,0.0,7.0,0.0,0.0,0.0,0.0,0.0,27.4870681762695,52.9,0.173602670431137,0.290908664464951,7.0,-19.85813331604,0.78641277551651,0.0,-0.523999989032745,3.0,0.862497866153717,4.0,-5.98391819000244,3.0,0.0,1.0,54.0,0.0,0.0,0.0,-0.391398727893829,4.0,,30.1058,30.0,0.0,0.0,6.56891393661499,0.0,3.0,3.66390252113342
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,4.06383609771729,0.0,3.20256662368774,5.04898118972778,3.13352584838867,0.0,2.33458280563354,0.0,2.5838406085968,7.13620710372925,0.0,1.39430165290833,31.1375007629395,12.8045711517334,1.56658208370209,0.0,138.061997413635,0.830066502094269,0.0,0.144337564706802,6.0,3.23154306411743,0.0,0.0,0.433315604925156,0.182246178388596,128.778839111328,-0.425823569297791,1.0,0.0,0.0,0.0,-0.0965078994631767,2.14913988113403,0.1,0.0,0.0129099441692233,0.353954076766968,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.162984326481819,0.0,0.0,0.0,0.0,0.0,135.059997558594,0.566684365272522,8.0,1.0,0.556886374950409,0.0,0.0,-0.400299996137619,0.0,0.0520445257425308,0.0,0.0,0.0,1.0,73.7374801635742,1.0,1.24000000953674,116.0,72.4625549316406,0.0554235763847828,1.0,6.7720799446106,12.0,2.0,0.0,8.10000038146973,12.6002626419067,0.0,3.40828394889832,2.0,1.99111115932465,0.671822369098663,0.6910440325737,0.0,0.0,0.0,0.5,6.0,0.117851130664349,2.0,6.351646900177,6.0,0.0,13.4033708572388,46.0,8.1,12.2423791885376,3.40828402366864,4.0,16.5706844329834,1.0,1.99111111111111,0.0,1.40924251079559,0.0,15.40456199646,350.185882568359,1.0,0.0,0.0,1.94750583171844,10.4862394332886,0.0,0.333333343267441,0.0,2.06838130950928,0.0,385.669128417969,1.41421353816986,10.0,0.310276865959167,0.0,10.0,484.277954101562,15.0,,388.949584960938,82.3300018310547,0.0,231.943893432617,171.336288452148,0.0,0.0,0.0,0.0,0.327274858951569,9.36203479766846,0.0680413842201233,16.0061435699463,-0.223497062921524,0.220686107873917,0.0,0.184195280075073,-0.232845887541771,48.1091461181641,0.0812979564070702,354.48583984375,11.9887866973877,0.435466796159744,53.5862350463867,2.0,0.225724682211876,1.03975570201874,-0.1765,0.0,0.655185341835022,0.0,0.0,0.0,0.0,204.415939331055,1.0,1.0,0.0,5.01956462860107,200.881591796875,0.357002258300781,1.0,16.0799655914307,18.7736434936523,2.65090656280518,0.0,0.0,0.292250484228134,1.76539707183838,0.0,2.0,0.0,156.306793212891,0.281288683414459,1.09128057956696,0.0,-153.604248046875,0.441304534673691,0.250691950321198,0.601315200328827,-34.8125915527344,0.336528807878494,0.160240083932877,0.104134857654572,10.0,0.5,0.0,0.0,0.0136930635198951,0.0,56.383415222168,82.33,0.413053452968597,0.35262069106102,10.0,-55.4085426330566,0.279832601547241,0.0,-0.819000005722046,0.0,0.642997741699219,4.32192802429199,-12.5576934814453,1.0,0.0,1.0,84.0,0.025000000372529,0.032566886395216,0.0,-0.347872674465179,5.0,,27.5492,46.0,0.0,0.0,7.56047773361206,0.0,1.0,4.73638200759888
-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%29,5.5829005241394,0.0,9.007493019104,11.1557903289795,3.97861790657043,0.0,2.36276650428772,0.0,1.45329833030701,8.87401103973389,0.0,2.03083920478821,56.3357009887695,38.2856674194336,1.68771731853485,0.0,187.564995765686,1.00364136695862,6.0,0.59160703420639,8.0,4.76735353469849,0.0,0.0,0.432562589645386,0.541565895080566,48.7167167663574,-0.435395479202271,3.30192732810974,0.0,2.0,0.0,-0.0492829084396362,6.29469060897827,0.230769230769231,0.0,0.0456435456871986,0.259276390075684,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.346715003252029,0.0,0.0,0.0,0.0,0.0,420.040008544922,0.567437410354614,10.0,0.0,0.571153581142426,6.0,0.0,0.902199983596802,0.0,0.0312297139316797,0.0,0.0,0.0,1.0,114.10661315918,0.0,2.00999999046326,268.0,114.853904724121,0.0412861555814743,0.0,6.2800178527832,15.0,1.0,0.0,11.0769233703613,6.97778272628784,0.0,5.02422142028809,6.0,3.70370364189148,0.731638610363007,1.0618349313736,0.0,0.0,0.0,0.5,3.0,0.235702261328697,0.0,20.1280975341797,3.0,0.0,22.2071990966797,60.0,11.0769230769231,16.1147556304932,5.0242214532872,3.0,22.7027645111084,1.0,3.7037037037037,0.5,1.99129748344421,0.0,20.730676651001,706.278747558594,1.0,1.46059346199036,0.0,1.60202610492706,13.1144771575928,6.0,0.0,1.56827390193939,2.31512570381165,0.0,765.173095703125,0.5,13.0,0.151286214590073,0.0,13.0,946.469360351562,24.0,0.0,801.541137695312,32.3400001525879,0.0,399.715118408203,540.240295410156,0.0,1.0,0.0,0.0,0.261200189590454,16.0432777404785,0.0833333358168602,34.9688529968262,-0.227284252643585,0.191924899816513,2.0,0.142258897423744,-0.0961920469999313,60.4821624755859,-0.00862500723451376,451.368621826172,11.8500003814697,0.568997502326965,36.1044235229492,0.0,0.355570703744888,1.50305950641632,2.4335,1.0,0.0,0.0,0.0,0.0,4.0,254.457000732422,1.0,0.0,0.0,8.29875659942627,256.123443603516,0.10863795876503,0.0,28.3567237854004,14.0043973922729,4.21047210693359,0.0,0.0,0.673308968544006,3.26790857315063,0.0,1.0,1.0,193.974838256836,0.459647655487061,1.75364923477173,0.0,-195.245193481445,0.587347030639648,0.55603301525116,0.89448881149292,-22.100025177002,0.660433828830719,0.81396484375,0.272253513336182,13.0,0.965489387512207,0.0,0.0,0.112152680754662,0.0,86.984489440918,32.34,0.278573483228683,0.276717275381088,13.0,-87.5541534423828,0.460579693317413,0.0,0.754000008106232,0.0,0.891362071037292,4.70043992996216,-9.91035461425781,3.0,0.0,1.0,157.0,0.0277777779847383,0.0453859269618988,0.0,-0.261067926883698,7.0,0.0,54.1577,60.0,0.0,0.0,9.8449354171753,0.0,3.0,6.09222412109375
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.70710676908493,0.0,0.808159649372101,1.69786155223846,0.0,0.0,0.0,0.0,26.362642288208,6.53172636032104,0.0,0.0,16.4382991790771,2.74642729759216,0.569903910160065,0.0,82.9169979095459,0.0,0.0,0.0,2.0,4.95766448974609,0.0,0.0,0.566233694553375,0.0,0.0,-0.168652877211571,0.0,0.0,0.0,0.0,-0.0843264386057854,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.400000005960464,0.0,0.0,0.0,0.0,0.0,10.0200004577637,0.433766335248947,0.0,0.0,0.129197433590889,0.0,0.0,1.07290005683899,0.0,0.0443972088396549,0.0,0.0,0.0,0.0,45.5895919799805,0.0,1.35000002384186,4.0,13.5788745880127,0.188353389501572,0.0,4.66622352600098,0.0,0.0,0.0,3.0,40.5810012817383,0.0,2.0,2.0,0.0,0.617235898971558,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.0,0.901275336742401,0.0,0.0,18.4255065917969,6.0,3.0,5.90347480773926,2.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,91.8749542236328,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,64.7898406982422,0.0,2.0,0.335659831762314,0.0,3.0,24.6561908721924,5.0,0.0,0.0,0.0,0.0,324.193969726562,0.0,0.0,2.0,0.0,0.0,0.104592353105545,3.0264139175415,0.0,34.9701538085938,-0.0697282329201698,0.0174320582300425,0.0,0.0,0.0,-42.9451141357422,0.0,96.561279296875,11.9994735717773,0.806643664836884,41.7314300537109,0.0,0.106990084052086,1.60664367675781,1.4215,2.0,0.0,0.0,0.0,0.0,0.0,140.624435424805,1.0,0.0,0.0,2.97489356994629,41.8850288391113,0.0,0.0,7.45358610153198,14.3933076858521,1.60356748104095,0.0,0.0,0.0,0.909137308597565,0.0,0.0,0.0,183.569549560547,0.0,0.0,0.0,-54.6762466430664,0.400000005960464,0.0,0.0,-27.3381233215332,0.0,1.15111446380615,0.0,2.0,0.0,0.0,0.0,0.0,0.0,59.5121383666992,0.0,0.185354650020599,0.500762104988098,2.0,-17.7257099151611,0.319797992706299,0.0,1.51900005340576,0.0,1.0,2.58496260643005,-8.86285495758057,0.0,0.0,0.0,6.0,0.0,0.0,0.0,-0.18513411283493,1.0,0.0,16.573,6.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,8.18005084991455,0.0,6.40661811828613,9.5302562713623,3.65564846992493,0.0,2.39472055435181,0.0,0.0,7.80551290512085,0.0,1.39384686946869,42.5970993041992,43.3678703308105,2.31853175163269,0.0,254.088992118835,1.18459379673004,0.0,0.811367690563202,10.0,3.11112141609192,0.0,2.0,0.547702491283417,0.457040697336197,0.0,-0.755047380924225,6.12046384811401,0.0381801761686802,0.0,0.0,-0.0892342552542686,0.0,0.5625,0.0,0.0,0.124020770192146,0.0,0.0,3.65134453773499,0.0,0.0,0.0,4.0,0.487273126840591,0.0,0.0,0.0,0.0,0.0,512.090026855469,0.452297478914261,3.0,0.0,0.62352466583252,0.0,0.0,0.953599989414215,0.0,0.0155165260657668,0.0,0.0,0.0,1.0,101.240104675293,0.0,1.35000002384186,638.0,139.566787719727,0.084478922188282,4.0,3.47314500808716,16.0,1.0,0.0,17.0,5.00042247772217,0.0,7.43801641464233,17.0,12.25,0.816820621490479,3.32544445991516,0.0,0.0,0.70710676908493,0.5,3.0,0.0,6.0,21.8786163330078,3.0,0.0,27.5067100524902,76.0,17.0,20.736536026001,7.43801652892562,1.0,35.7211837768555,0.0,12.25,0.0,1.99279928207397,0.0,20.8196353912354,496.886291503906,0.0,0.0,6.0,2.15552163124084,19.8196353912354,0.0,0.0,0.0,1.41644966602325,0.0,522.906555175781,1.0,16.0,0.243281170725822,0.0,17.0,610.826477050781,29.0,,533.881530761719,32.6699981689453,0.0,473.112274169922,474.558898925781,0.0,0.0,0.0,0.125,0.571073532104492,21.9544849395752,0.0,19.0038166046143,-0.34615957736969,0.136004030704498,0.0,0.0,0.00148752145469189,-45.1372909545898,-0.1936144977808,652.219360351562,11.9974756240845,0.381637841463089,49.5588798522949,1.0,0.254179924726486,1.38071000576019,3.6548,6.0,0.0,0.0,0.0,0.0,0.0,213.987487792969,1.0,0.0,0.0,8.81310272216797,294.997161865234,0.0,0.0,28.42551612854,7.3410587310791,4.85602998733521,0.0,0.0,0.396531909704208,3.47277474403381,0.0,0.0,0.0,259.124786376953,0.386255383491516,1.86842572689056,0.0,-357.22216796875,0.511798977851868,0.248388692736626,1.11748695373535,-42.2178192138672,0.577647268772125,0.909352958202362,0.370777666568756,16.0,0.0,0.0,0.0,0.178276523947716,0.0,122.595115661621,32.67,0.410350888967514,0.282481223344803,16.0,-169.006195068359,0.805105745792389,0.0,4.00699996948242,4.0,1.0,5.08746290206909,-19.9737682342529,9.0,0.0,0.0,250.0,0.0,0.0,0.0,-0.191950872540474,9.0,,47.946,76.0,0.0,0.0,13.5270977020264,0.0,9.0,7.63895845413208
-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%2C1-2H3,8.58043003082275,2.0,12.9326066970825,16.7839298248291,7.39518117904663,0.0,6.08401489257812,0.0,3.88538789749146,10.0957374572754,0.0,4.89532232284546,86.2967987060547,95.7202301025391,3.19746589660645,0.0,284.18599319458,3.27899479866028,12.0,2.2660276889801,13.0,3.39343595504761,1.0,0.0,0.428948193788528,0.413617253303528,224.707153320312,-0.7989861369133,7.4118709564209,0.0,2.0,0.0,-0.0797631666064262,16.784143447876,0.217391304347826,0.0,0.0582068078219891,0.185992956161499,10.0,0.0,0.0,0.0,2.0,0.0,0.0,0.396185517311096,0.0,0.0,0.0,0.0,0.0,763.059997558594,0.571051776409149,20.0,0.0,1.0636773109436,12.0,0.0,-0.744799971580505,0.0,0.0537128821015358,0.0,0.0,0.0,0.0,216.337997436523,0.0,2.55999994277954,1119.0,402.964874267578,0.0389572829008102,0.0,20.3486576080322,34.0,2.0,0.0,18.3402652740479,1.71088838577271,0.0,9.33333301544189,3.0,4.75,0.808949291706085,1.0,0.0,0.142857149243355,0.0,0.461538463830948,6.0,0.25,0.0,51.8983192443848,6.0,0.0,25.8178520202637,106.0,18.3402646502836,25.6572933197021,9.33333333333333,4.0,33.100040435791,0.0,4.75,0.111111111938953,2.83955383300781,0.0,37.7642250061035,1240.69995117188,0.0,2.94648861885071,0.0,4.52105855941772,35.9856605529785,12.0,0.111111111938953,2.7623987197876,6.01738595962524,0.0,1438.11962890625,0.0,23.0,0.190507590770721,0.0,22.0,1963.3369140625,34.0,0.0,2071.6337890625,77.3199996948242,0.0,390.793670654297,1742.03283691406,0.0,0.0,0.0,0.0,0.773589551448822,21.5064830780029,0.136082768440247,15.9992961883545,-0.5117227435112,0.0887652561068535,6.0,0.271017521619797,0.190553590655327,87.4648818969727,-0.331035315990448,1146.47094726562,11.9961776733398,0.612936019897461,82.1546249389648,2.0,0.32790133357048,1.53102385997772,3.3054,0.0,0.0769230797886848,0.565685451030731,0.0,0.0,6.0,351.482849121094,0.857142865657806,0.0,0.0,11.9915218353271,654.694274902344,0.365080177783966,0.0,41.5695152282715,33.0603256225586,6.25348806381226,0.0,0.0,0.935856699943542,4.17943716049194,0.0,0.0,0.0,264.017974853516,1.18002331256866,3.02496814727783,0.0,-491.776641845703,0.521902322769165,1.25627017021179,1.99745404720306,-49.0942993164062,1.32508969306946,0.554727017879486,0.720633685588837,23.0,5.26933193206787,0.0,0.0,0.410250902175903,0.0,162.503280639648,77.32,0.338548570871353,0.181154012680054,23.0,-302.688934326172,0.65385627746582,0.0,5.04400014877319,0.0,0.634919822216034,5.45943164825439,-30.2175807952881,5.0,0.0,0.0,436.0,0.0481125228106976,0.0652146935462952,0.0,-0.375430852174759,12.0,0.0,80.545,106.0,0.0,2.0,15.9493827819824,0.0,5.0,10.72740650177
-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%29,7.34548091888428,1.0,6.26994371414185,9.83089351654053,6.39535140991211,0.0,5.02612113952637,0.0,2.42982769012451,9.42023468017578,0.0,3.58379697799683,51.6804008483887,50.2779083251953,2.60365724563599,0.0,232.110995292664,2.41229176521301,0.0,1.35123538970947,9.0,4.30835771560669,1.0,0.0,0.337268233299255,0.55485999584198,274.453247070312,-0.964401185512543,0.200000002980232,0.0,0.0,0.0,-0.114682108163834,4.27112150192261,0.111111111111111,1.0,0.111196331679821,0.137538269162178,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.42685067653656,0.0,0.0,0.0,0.0,0.0,884.090026855469,0.662731766700745,4.0,4.0,1.89504742622375,6.0,0.0,-1.73510003089905,0.0,0.094569280743599,0.0,5.0,0.0,1.0,166.920791625977,0.0,1.35000002384186,496.0,477.301422119141,0.0973759442567825,2.0,23.8189563751221,27.0,0.0,1.0,13.4320983886719,3.73283791542053,0.0,5.32544374465942,1.0,2.55999994277954,0.800910890102386,1.34810972213745,0.0,0.0,0.0,0.444444447755814,8.0,0.437684178352356,2.0,24.8194179534912,9.0,0.0,22.3122978210449,88.0,13.4320987654321,21.3220348358154,5.32544378698225,9.0,32.283260345459,5.0,2.56,0.0,3.43322372436523,0.0,35.1358375549316,907.697875976562,5.0,0.0,0.0,5.33153676986694,29.1673641204834,0.0,0.5,0.0,7.08817863464355,0.0,1070.31323242188,1.0,18.0,0.264844417572021,0.0,17.0,1516.79711914062,33.0,0.0,1430.97229003906,141.300003051758,0.0,227.411087036133,1107.89123535156,0.0,0.0,0.078567422926426,0.0,0.764472544193268,22.707311630249,0.326092690229416,16.0,-0.429035246372223,0.161953657865524,0.0,0.601661562919617,-0.234380409121513,163.338531494141,0.157591789960861,1435.05529785156,11.9962921142578,0.501257300376892,105.015808105469,0.0,0.228334724903107,1.44945573806763,-2.9253,0.0,1.24381601810455,1.24080646038055,0.0,0.0,0.0,332.601440429688,0.800000011920929,3.0,0.0,8.94528102874756,951.056701660156,0.546867370605469,2.0,33.1586875915527,47.4609451293945,5.19533109664917,0.0,0.0,1.15856325626373,3.9709734916687,1.0,1.0,2.0,169.262893676758,1.46273601055145,2.87000226974487,0.25,-483.998565673828,0.52134782075882,1.59013366699219,1.90305685997009,-57.554859161377,1.16443407535553,3.01057195663452,0.610032260417938,18.0,5.9316611289978,0.0,0.0,0.29176852107048,0.0,84.9470138549805,144.71,0.17237862944603,0.0746685117483139,18.0,-242.901611328125,0.95729261636734,0.0,-1.72200000286102,0.0,0.453132599592209,5.08746290206909,-28.8847312927246,2.0,0.0453609228134155,7.0,240.0,0.115754850208759,0.145443856716156,0.0,-0.408791244029999,8.0,0.0,50.5509,88.0,0.0,0.0,12.5769853591919,0.0,2.0,8.04091262817383
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,4.55936288833618,0.0,2.73018550872803,6.22574329376221,3.78272390365601,0.0,2.47126626968384,0.0,0.976017475128174,8.77504348754883,0.0,1.70471298694611,45.269401550293,26.3336963653564,2.21956753730774,0.0,142.096997261047,0.922798097133636,0.0,0.300789654254913,6.0,3.37713432312012,0.0,0.0,0.204225718975067,0.614219546318054,3.00414800643921,-0.14226321876049,0.5,0.0,3.0,0.0,-0.0229628402739763,2.30940103530884,0.0909090909090909,0.0,0.210818514227867,0.427636295557022,0.0,0.0,0.0,0.0,0.0,0.333333343267441,2.0,0.549179315567017,0.0,0.0,0.0,0.0,0.0,566.039978027344,0.795774281024933,3.0,0.0,0.554334700107574,0.0,0.0,0.0266999993473291,0.0,0.0282069388777018,0.0,2.0,0.0,2.0,97.7129592895508,0.0,1.78999996185303,148.0,68.066650390625,0.204953864216805,4.0,3.46352434158325,15.0,1.0,0.0,9.09090900421143,1.28468263149261,0.0,3.59999990463257,1.0,1.9753086566925,0.510291814804077,0.867978751659393,0.0,0.0,0.0,0.333333343267441,3.0,0.272165536880493,2.0,12.3756675720215,3.0,0.0,12.8544330596924,52.0,9.09090909090909,12.7443799972534,3.6,2.0,16.8829479217529,1.0,1.97530864197531,0.908560276031494,2.11262774467468,0.0,16.6889133453369,572.942687988281,1.0,2.0800838470459,0.0,2.67232036590576,10.5227279663086,0.0,0.0,3.30192732810974,3.43565249443054,0.0,638.022399902344,1.0,11.0,0.356514483690262,0.0,11.0,841.944946289062,26.0,,739.411865234375,35.9099998474121,0.0,347.409606933594,361.030700683594,0.0,0.0,0.0,0.0,0.157453954219818,19.9961051940918,0.0555555559694767,16.0168170928955,-0.0850270092487335,-0.0320557951927185,0.0,0.205950379371643,0.0512915141880512,207.286743164062,-0.0342541374266148,244.097503662109,11.9989995956421,0.579852223396301,17.9305934906006,1.0,0.0788987427949905,1.63425755500793,0.7822,0.0,0.0,0.0,0.0,0.0,0.0,278.850250244141,0.5,0.0,0.0,7.31880331039429,194.246505737305,0.00857314560562372,1.0,26.4238948822021,9.88409900665283,3.94983816146851,0.0,0.0,1.40452194213867,3.31675934791565,0.0,0.0,0.0,71.5634994506836,1.58225953578949,2.45592308044434,0.0,-49.8509864807129,0.505226016044617,1.71770644187927,1.44320571422577,-8.04649543762207,0.770496428012848,0.000712890003342181,0.393541038036346,11.0,0.5,0.0,1.0,0.0960515365004539,0.0,25.0768356323242,37.11,0.173829406499863,0.0682967007160187,11.0,-17.4684715270996,1.27599012851715,0.0,0.517000019550323,0.0,0.991426825523376,4.45943164825439,-2.81960248947144,1.0,0.0,0.0,99.0,0.0333333350718021,0.114907123148441,0.0,-0.297927230596542,5.0,,40.5781,52.0,0.0,0.0,8.43072128295898,0.0,1.0,5.14706563949585
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,2.62954902648926,0.0,2.60280990600586,4.50019931793213,1.78202176094055,0.0,0.471404522657394,0.0,0.0,6.85875415802002,0.0,0.0,20.899299621582,12.2894506454468,1.27850675582886,0.0,94.0489978790283,0.0,0.0,0.0,4.0,3.30446767807007,0.0,0.0,0.372185885906219,0.225607335567474,0.0,-0.146625265479088,0.0,0.0,2.0,0.0,-0.0411880202591419,1.0,0.333333333333333,0.0,0.0304290316998959,0.335332036018372,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.394724160432816,0.0,0.0,0.0,0.0,0.0,183.029998779297,0.627814114093781,2.0,0.0,0.247331827878952,0.0,1.0,-0.394499987363815,0.0,0.0172922052443027,0.0,1.0,0.0,0.0,58.7973899841309,0.0,1.57000005245209,46.0,23.1636486053467,0.137523382902145,2.0,1.61948645114899,6.0,2.0,0.0,7.0,13.8186702728271,0.0,3.06122446060181,7.0,2.66666674613953,0.603263437747955,0.569035589694977,0.0,0.0,0.0,0.5,2.0,0.235702261328697,1.0,5.72978925704956,0.0,0.0,8.90892601013184,26.0,7.0,7.27311706542969,3.06122448979592,0.0,8.77102375030518,0.0,2.66666666666667,0.333333343267441,1.27614235877991,0.0,7.49455308914185,190.334350585938,0.0,1.41421353816986,0.0,0.70710676908493,2.66418385505676,0.0,0.0,1.41421353816986,0.235702261328697,0.0,181.968902587891,0.0,6.0,0.284100025892258,0.0,7.0,185.762710571289,16.0,0.0,131.272186279297,34.1399993896484,0.0,306.029632568359,33.8701324462891,0.0,0.0,0.0,0.0,0.0654371082782745,11.0948629379272,0.0,16.0168704986572,0.00733331497758627,-0.0232067629694939,0.0,0.0,-0.0162322614341974,78.2298202514648,-0.000612844189163297,120.562545776367,11.9989995956421,0.372083514928818,17.8966808319092,0.0,0.183782443404198,1.2822470664978,1.5848,0.0,0.5,0.0,1.0,0.0,0.0,192.129730224609,1.0,0.0,0.0,4.54816722869873,75.6908721923828,0.0,0.0,15.7451372146606,5.29192686080933,2.31605267524719,0.0,1.0,0.40510755777359,1.54262375831604,0.0,0.0,0.0,113.89990234375,0.179500222206116,0.950712203979492,0.0,-44.8716773986816,0.515439391136169,0.0304290316998959,0.149071201682091,-12.604754447937,0.0,0.155630245804787,0.0,6.0,0.0,0.0,0.0,0.0,0.0,34.856746673584,45.82,0.170593649148941,0.272137105464935,6.0,-13.7320623397827,0.618882656097412,0.0,1.08500003814697,4.0,1.0,3.80735492706299,-3.85742831230164,2.0,0.0,0.0,36.0,0.0,0.0,0.0,-0.277828246355057,3.0,0.0,28.915,26.0,0.0,0.0,5.86180734634399,0.0,2.0,3.18073916435242
-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%2C1H3,9.47519779205322,0.0,9.19406986236572,15.2455835342407,8.28871440887451,0.0,7.2416205406189,0.0,0.112478584051132,11.2287511825562,0.0,5.93089008331299,95.2453002929688,149.697875976562,4.21899795532227,0.0,288.220993041992,3.83419013023376,12.0,2.73833060264587,10.0,5.30177450180054,0.0,0.0,0.336389869451523,0.456542521715164,95.553108215332,-0.526937365531921,17.9505424499512,0.0,1.0,0.0,-0.0438554659485817,18.2539119720459,0.2,0.0,0.10667135566473,0.177294686436653,12.0,0.0,0.0,0.0,0.0,1.0,3.0,0.395763128995895,0.0,0.0,0.0,0.0,0.0,1519.0400390625,0.663610100746155,18.0,0.0,1.03951096534729,12.0,0.0,0.229800000786781,0.0,0.0378778204321861,0.0,1.0,0.0,2.0,272.171783447266,2.0,3.10999989509583,1109.0,426.343048095703,0.1201998218894,1.0,15.5351362228394,37.0,2.0,0.0,17.8111991882324,6.76586246490479,0.0,8.39273357391357,4.0,3.81944441795349,0.703860342502594,1.07653844356537,0.0,0.0,0.0,0.400000005960464,4.0,0.433583050966263,3.0,63.3694267272949,4.0,0.0,25.268913269043,118.0,17.8112,26.6889133453369,8.39273356401384,4.0,37.4329681396484,0.0,3.81944444444444,0.0,3.24205446243286,0.0,41.7613372802734,1599.06652832031,0.0,2.13182950019836,0.0,6.18063640594482,42.7606887817383,12.0,0.0,0.913967549800873,9.50682735443115,0.0,1895.3642578125,0.0,25.0,0.276735723018646,0.0,23.0,2687.67358398438,43.0,0.0,2815.28833007812,40.6199989318848,0.0,544.867126464844,2709.72338867188,0.0,0.0,0.0641500279307365,0.0,0.333959251642227,26.4201393127441,0.451859205961227,15.9959259033203,-0.116292379796505,-0.0413804799318314,2.0,0.63146436214447,-0.0513858273625374,209.558471679688,0.0550832636654377,1003.18524169922,11.8500003814697,0.357816338539124,52.3436508178711,0.0,0.202298328280449,1.23872518539429,3.9178,0.0,0.25,0.0,4.0,0.0,10.0,424.989349365234,0.666666686534882,0.0,0.0,13.1830968856812,665.723876953125,0.149203762412071,1.0,50.5798606872559,24.2577228546143,8.01674842834473,0.0,0.0,1.10123932361603,5.66599464416504,0.0,2.0,0.0,215.430892944336,1.6854362487793,4.06157636642456,0.0,-337.461364746094,0.485145688056946,2.15956854820251,2.87698173522949,-28.0859260559082,2.0102436542511,0.0528080388903618,1.13316130638123,25.0,4.68954133987427,0.0,0.0,0.694051146507263,0.0,137.966293334961,40.62,0.234621196985245,0.149024114012718,25.0,-216.117095947266,1.83251643180847,0.0,2.36999988555908,4.0,0.850796222686768,5.52356195449829,-17.986795425415,5.0,0.0288675129413605,0.0,380.0,0.137000188231468,0.149133294820786,0.0,-0.27872297167778,9.0,0.0,84.4714,118.0,0.0,0.0,16.2338409423828,1.0,5.0,11.236382484436
-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,10.7621765136719,1.0,6.08616352081299,13.8173770904541,9.4680528640747,0.0,8.2356071472168,0.0,1.26108980178833,13.1256303787231,0.0,7.29465103149414,99.7927017211914,142.657363891602,5.7098388671875,0.0,304.215991973877,5.15149354934692,18.0,3.75248956680298,10.0,4.90078210830688,0.0,1.0,0.43119353055954,0.717335224151611,195.447982788086,-0.796496212482452,17.0366878509521,0.0255155190825462,0.0,0.0,-0.0753663256764412,25.5196952819824,0.0740740740740741,0.0,0.190074488520622,0.195106759667397,14.0,0.0,4.62402105331421,0.0243760403245687,0.0,0.0,0.0,0.421114474534988,0.0,0.0,0.0,0.0,0.0,1129.0400390625,0.56880646944046,9.0,2.0,1.0506933927536,18.0,0.0,1.92560005187988,0.0,0.0543951243162155,0.0,0.0,0.0,0.0,218.278961181641,1.0,3.22000002861023,1164.0,403.202606201172,0.146292224526405,0.0,20.8740787506104,44.0,1.0,2.0,17.4156379699707,6.88440275192261,0.0,6.95749998092651,0.0,3.02140307426453,0.688110589981079,1.80543994903564,0.0,0.0,0.0680413842201233,0.5,4.0,0.611773610115051,0.0,58.595157623291,4.0,0.0958191603422165,27.0978755950928,134.0,17.4156378600823,28.6604595184326,6.9575,2.0,43.763298034668,2.0,3.02140309155767,0.0,4.69902896881104,0.0,48.317195892334,1788.55285644531,2.0,0.0,0.0,8.4784049987793,47.9851036071777,18.0,0.0,0.0,13.1987810134888,0.0,2205.14819335938,0.0,27.0,0.413236081600189,0.0,24.0,3354.70263671875,38.0,0.0,3632.486328125,66.7600021362305,0.0,424.02685546875,3387.58374023438,0.0,0.0,0.0680413842201233,0.0,0.378451496362686,18.178897857666,0.492833852767944,15.9979343414307,-0.21822714805603,0.0759906694293022,6.0,0.861536383628845,-0.0209609065204859,85.2477569580078,0.00423676846548915,1144.28747558594,11.8500003814697,0.416411280632019,80.3839492797852,0.0,0.0803537666797638,1.21862661838531,3.5601,0.0,0.348119169473648,0.721124768257141,0.0,0.0,12.0,352.361297607422,1.0,0.0,0.0,12.6391267776489,650.878112792969,0.315505921840668,1.0,47.7431030273438,33.6964111328125,7.52967071533203,0.0,0.0,1.69828367233276,5.71003770828247,0.0,1.0,0.0,267.113525390625,2.65164566040039,4.31972551345825,0.0,-493.409362792969,0.38110089302063,3.36120462417603,3.20492029190063,-46.6875419616699,2.32557106018066,3.70793533325195,1.33225119113922,27.0,6.37087631225586,0.0,0.0,0.825172066688538,3.86431336402893,165.470108032227,66.76,0.295191198587418,0.159760817885399,27.0,-305.654663085938,2.02137470245361,0.0,1.61300003528595,0.0,0.684494078159332,5.58496236801147,-28.9217567443848,2.0,0.0255155190825462,2.0,394.0,0.148728296160698,0.193665519356728,0.0,-0.361399173736572,9.0,0.0,87.9531,134.0,0.0,4.0,16.7338409423828,1.0,2.0,11.6090278625488
-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%29,7.64593553543091,0.0,,,5.50974941253662,0.0,4.50890254974365,0.0,,10.4583520889282,0.0,2.92683410644531,29.889799118042,,,0.0,244.190997123718,2.2708842754364,10.0,1.42817711830139,10.0,3.41429138183594,0.0,0.0,,0.573985159397125,,,1.31037068367004,0.0,2.0,0.0,,5.69378614425659,0.222222222222222,0.0,0.0239986199885607,,0.0,0.0,0.0,0.0,0.0,0.125,4.0,,0.0,1.0,0.0,0.0,1.0,512.080017089844,,15.0,0.0,,10.0,1.0,0.187299996614456,0.0,,0.0,0.0,0.0,1.0,,0.0,1.57000005245209,564.0,,,2.0,,20.0,2.0,0.0,13.4320983886719,,0.0,5.76000022888184,4.0,3.48444437980652,,1.44570577144623,0.0,0.0,0.0,0.5,5.0,0.25,0.0,,5.0,0.0,26.89111328125,86.0,13.4320987654321,24.4677867889404,5.76,3.0,35.2422065734863,1.0,3.48444444444444,0.5,2.53411293029785,0.0,28.0728435516357,1015.96612548828,1.0,0.917132139205933,0.0,3.46912670135498,30.5556964874268,10.0,0.5,1.54438960552216,3.8432080745697,0.0,1167.32690429688,1.24957597255707,18.0,,0.0,17.0,1578.62353515625,27.0,0.0,1215.4697265625,115.360000610352,0.0,,1168.18774414062,0.0,0.0,0.235702261328697,0.0,0.438662737607956,19.0240707397461,0.287457466125488,31.9720726013184,-0.223808884620667,-0.0849646776914597,4.0,0.464041620492935,0.246934324502945,,-0.225437447428703,,11.9989995956421,,,0.0,,,2.723,0.0,0.5,0.666666686534882,0.0,0.0,3.0,,1.0,0.0,0.0,10.0231809616089,,,2.0,32.2139282226562,,5.58108901977539,0.0,1.0,0.755916893482208,4.29722547531128,0.0,0.0,1.0,,1.11664545536041,2.59458684921265,0.0,,,0.981002986431122,1.97146368026733,,1.03400409221649,0.0350812897086143,0.621705710887909,18.0,2.52506470680237,0.0,0.0,0.378707021474838,0.0,,115.36,0.277926117181778,,18.0,,,0.0,1.76800000667572,0.0,,5.08746290206909,,4.0,0.113077633082867,1.0,270.0,0.111281804740429,0.113859154284,0.0,-0.332739949226379,9.0,0.0,65.9477,86.0,0.0,0.0,12.4138488769531,0.0,4.0,8.05855083465576
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,2.6817479133606,1.0,2.2310094833374,3.55603933334351,1.60947573184967,0.0,1.13807117938995,0.0,3.39097428321838,6.01651000976562,0.0,0.0,20.1375007629395,7.89103126525879,0.772854149341583,0.0,80.0419979095459,0.0,0.0,0.0,4.0,3.4194347858429,0.0,0.0,0.364107519388199,0.225592225790024,90.6816711425781,-0.224001407623291,0.0,0.0,1.0,0.0,-0.0814619585871696,2.0,0.0,0.0,0.0,0.507070124149323,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.317672491073608,0.0,0.0,0.0,0.0,0.0,114.019996643066,0.635892510414124,3.0,0.0,0.391205370426178,0.0,0.0,-0.0553999990224838,0.0,0.029641930013895,0.0,1.0,0.0,0.0,55.9566078186035,1.0,1.67999994754791,28.0,34.4248847961426,0.155278295278549,1.0,2.60839986801147,2.0,1.0,0.0,4.16666650772095,13.386604309082,0.0,1.25,0.0,0.75,0.568383038043976,0.577350258827209,0.0,0.0,0.0,0.5,2.0,0.0,1.0,3.38290572166443,2.0,0.0,7.54893827438354,28.0,4.16666666666667,6.99627590179443,1.25,2.0,7.77074480056763,0.0,0.75,0.0,0.666666686534882,0.0,2.33209204673767,157.472045898438,0.0,0.5,0.0,0.666666686534882,1.33209192752838,0.0,0.0,1.15470051765442,0.0,0.0,167.345428466797,0.0,6.0,0.217335656285286,0.0,6.0,151.358871459961,12.0,0.0,45.2725982666016,26.2999992370605,0.0,205.961151123047,16.9022789001465,0.16666667163372,0.0,0.333333343267441,0.0,0.272486239671707,9.43324184417725,0.16666667163372,15.9977836608887,-0.140153273940086,0.0391573421657085,0.0,0.0,-0.0263363141566515,80.6230621337891,-0.00891087669879198,182.496673583984,11.9969358444214,0.53305858373642,32.9581680297852,0.0,0.220539540052414,1.38257706165314,0.3218,0.0,0.0,0.5,0.0,0.0,0.0,188.632934570312,1.0,0.0,0.0,3.60095357894897,116.048263549805,0.305693119764328,1.0,12.6447582244873,8.79306602478027,1.98310256004333,0.0,0.0,0.234708055853844,1.5046010017395,0.0,1.0,0.0,108.009880065918,0.136082768440247,0.786754488945007,0.0,-66.4484100341797,0.531845927238464,0.0,0.36615389585495,-24.1651039123535,0.0,0.00306916004046798,0.0,6.0,0.5,0.0,0.0,0.0,0.0,32.040355682373,26.3,0.281163245439529,0.429584622383118,6.0,-19.7114429473877,0.552175760269165,0.0833333358168602,0.321000009775162,0.0,0.69430685043335,3.58496260643005,-7.1684045791626,0.0,0.117354027926922,0.0,34.0,0.0340206921100616,0.0,0.0,-0.328829765319824,3.0,0.0,20.171,28.0,0.0,0.0,4.56891393661499,0.0,0.0,2.78769373893738
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,3.69249796867371,0.0,3.65084719657898,6.45368099212646,2.0790114402771,0.0,1.56355690956116,0.0,0.571014761924744,7.69013404846191,0.0,0.891010880470276,38.8488998413086,24.6056213378906,1.9125143289566,0.0,132.077997207642,0.235702261328697,0.0,0.0,6.0,3.34685683250427,0.0,0.0,0.405809789896011,0.244337573647499,46.5344657897949,-0.309112191200256,1.65096366405487,0.0,1.0,0.0,-0.0638798773288727,1.31037068367004,0.555555555555556,0.0,0.0,0.391176760196686,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.493075340986252,0.0,0.0,0.0,0.0,0.0,271.040008544922,0.594190180301666,3.0,0.0,0.452604711055756,0.0,0.0,0.149599999189377,0.0,0.0280425250530243,0.0,0.0,0.0,1.0,98.2262115478516,1.0,1.67999994754791,134.0,74.8205718994141,0.137955293059349,3.0,4.63573980331421,9.0,2.0,0.0,10.0,18.2032012939453,0.0,5.76000022888184,10.0,5.53086423873901,0.527490973472595,0.61237245798111,0.0,0.0,0.0,0.5,4.0,0.0,2.0,11.9354658126831,4.0,0.0,12.2689142227173,38.0,10.0,10.5779161453247,5.76,2.0,11.8823909759521,0.0,5.53086419753086,0.16666667163372,0.702015101909637,0.0,10.8823909759521,362.443756103516,0.0,2.2941734790802,0.0,1.05889523029327,10.8821125030518,0.0,0.0,0.894427180290222,1.03240871429443,1.0,361.171722412109,1.0,9.0,0.296344727277756,0.0,10.0,386.356079101562,20.0,,325.592193603516,49.7400016784668,0.0,360.050170898438,270.526062011719,0.0,,0.0,0.0,0.199586123228073,13.5080699920654,0.0,16.0168724060059,-0.055811945348978,-0.0336085706949234,0.0,0.0,0.0163557380437851,76.5925750732422,-0.057588666677475,309.702392578125,11.9989995956421,0.436154961585999,37.3742370605469,1.0,0.174274995923042,1.47376799583435,0.7448,0.0,0.200000002980232,0.0,0.0,0.0,0.0,241.588607788086,1.0,0.0,0.0,5.90959453582764,184.022125244141,0.114452101290226,0.0,21.0319309234619,11.4016599655151,2.88920378684998,0.0,0.0,0.213109582662582,1.91947746276855,0.0,1.0,0.0,164.996032714844,0.258598446846008,0.860496282577515,0.0,-125.680267333984,0.544537663459778,0.165027290582657,0.532797813415527,-25.9725780487061,0.200768440961838,0.0223801601678133,0.0642774477601051,9.0,0.0,0.0,0.0,0.0,0.0,67.084846496582,49.74,0.17405204474926,0.191126838326454,9.0,-51.099666595459,0.890319406986237,0.0,-0.0130000002682209,3.0,0.885547876358032,4.32192802429199,-10.5600509643555,5.0,0.0,0.0,81.0,0.0,0.0,1.0,-0.2979995906353,5.0,,38.246,38.0,0.0,0.0,7.98312759399414,0.0,5.0,4.70190715789795
-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%29,7.87128496170044,0.0,,,5.99172973632812,0.0,4.71259737014771,0.0,,9.94519424438477,0.0,3.03443813323975,23.6989002227783,,,0.0,240.129994392395,2.0730562210083,10.0,1.26126754283905,9.0,3.41343760490417,0.0,0.0,,0.345009863376617,,,4.75505018234253,0.0,0.0,0.0,,10.751633644104,0.210526315789474,1.0,0.0419318825006485,,1.0,0.0,0.0,0.0,0.0,0.0,6.0,,0.0,0.0,0.0,0.0,2.0,423.070007324219,,18.0,1.0,,10.0,1.0,-0.164199993014336,0.0,,0.0,0.0,0.0,0.0,,1.0,1.89999997615814,630.0,,,2.0,,22.0,2.0,0.0,14.4099721908569,,0.0,6.43787002563477,5.0,3.75,,1.34020686149597,0.0,0.200000002980232,0.0,0.444444447755814,4.0,0.370790809392929,0.0,,4.0,0.0,22.592321395874,90.0,14.409972299169,22.0997619628906,6.43786982248521,2.0,31.2025985717773,2.0,3.75,0.0,2.81996774673462,0.0,26.5383224487305,885.028503417969,2.0,0.0,0.0,3.73039531707764,27.8153190612793,10.0,0.0,0.0,4.50892114639282,0.0,1019.95385742188,0.0,19.0,,0.0,18.0,1369.98657226562,26.0,,1149.09899902344,116.180000305176,0.0,,1116.689453125,0.0,0.0,0.262188702821732,0.0,0.514703989028931,13.8336563110352,0.234708055853844,16.0016937255859,-0.246210396289825,-0.0121598290279508,3.0,0.339345902204514,0.0113497218117118,,-0.0880708992481232,,11.9937677383423,,,0.0,,,3.3799,0.0,0.595275402069092,1.26253235340118,0.0,0.0,5.0,,0.800000011920929,1.0,0.0,8.99152183532715,,,2.0,30.9043445587158,,4.8538122177124,0.0,1.0,0.611194312572479,3.31703281402588,0.0,2.0,0.0,,0.706646740436554,2.12089276313782,0.142857149243355,,,0.619822919368744,1.34816884994507,,0.670200765132904,0.0269616395235062,0.358190029859543,19.0,4.11402320861816,0.0,0.0,0.177748247981071,0.0,,116.18,0.27817490696907,,19.0,,,0.0,2.62199997901917,3.0,,5.16992521286011,,4.0,0.0733043998479843,2.0,270.0,0.0544982254505157,0.0521887913346291,1.0,-0.401569694280624,8.0,,64.4645,90.0,0.0,1.0,13.1209554672241,0.0,4.0,8.5753870010376
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,5.50185585021973,0.0,4.44499206542969,7.94129467010498,4.76426362991333,0.0,2.97924709320068,0.0,1.883549451828,9.21814155578613,0.0,1.93728148937225,59.3485984802246,39.5551490783691,2.07092022895813,0.0,180.121995925903,0.896182656288147,6.0,0.550363481044769,8.0,3.37545418739319,0.0,0.0,0.360317379236221,0.435301899909973,38.8871574401855,-0.373551696538925,6.08364343643188,0.0,2.0,0.0,-0.0523950606584549,5.88526725769043,0.285714285714286,0.0,0.124845199286938,0.372466444969177,5.0,0.0,0.0,0.0,0.0,0.0,2.0,0.393262028694153,0.0,0.0,0.0,0.0,0.0,602.039978027344,0.639682650566101,6.0,1.0,0.663177967071533,6.0,0.0,0.686500012874603,0.0,0.0338315106928349,0.0,2.0,0.0,1.0,110.619178771973,0.0,2.11999988555908,311.0,114.682182312012,0.179489955306053,1.0,5.85042238235474,19.0,1.0,0.0,12.0714282989502,11.0317182540894,0.0,5.77777767181396,8.0,3.27272725105286,0.784730315208435,0.787269115447998,0.0,0.0,0.0,0.5,4.0,0.343418926000595,0.0,18.4928913116455,4.0,0.0,16.268913269043,64.0,12.0714285714286,15.5779161453247,5.77777777777778,2.0,19.8823909759521,1.0,3.27272727272727,0.333333343267441,2.3139021396637,0.0,21.7124824523926,723.63330078125,1.0,1.91445350646973,0.0,2.98285889625549,17.7124824523926,6.0,0.0,2.62074136734009,3.63384199142456,0.0,799.903076171875,1.0,14.0,0.260778665542603,0.0,14.0,1012.77600097656,28.0,,967.39306640625,52.9000015258789,0.0,376.959228515625,710.018310546875,0.0,0.0,0.0,0.0,0.149289771914482,16.9228973388672,0.102062076330185,16.0168724060059,-0.0553907789289951,-0.0133043779060245,1.0,0.0589255653321743,0.0253563448786736,116.173034667969,-0.0583226270973682,431.120300292969,11.9989995956421,0.535393893718719,35.857006072998,1.0,0.169798538088799,1.41321527957916,1.7217,0.0,0.200000002980232,0.0,0.0,0.0,5.0,266.009704589844,1.0,1.0,0.0,8.29134082794189,275.780151367188,0.093513272702694,0.0,30.7391014099121,14.0687112808228,4.45622777938843,0.0,0.0,0.989852368831635,3.25144290924072,0.0,0.0,0.0,149.836669921875,0.968090653419495,2.31623077392578,0.0,-155.340133666992,0.48455935716629,0.976773977279663,1.20743954181671,-21.7882957458496,0.681578278541565,0.471282243728638,0.283227741718292,14.0,2.38110160827637,0.0,0.0,0.14213827252388,0.0,62.3090400695801,52.9,0.17385445535183,0.203206539154053,14.0,-64.5976333618164,1.42538261413574,0.0,0.671000003814697,3.0,0.906486749649048,4.80735492706299,-9.06058406829834,4.0,0.0,1.0,168.0,0.0320750139653683,0.0185185186564922,0.0,-0.386182099580765,7.0,,54.4218,64.0,0.0,1.0,10.5520420074463,0.0,4.0,6.66390228271484
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,5.60576343536377,0.0,3.56142926216125,6.80724048614502,4.13821697235107,0.0,3.31346035003662,0.0,0.600448906421661,8.60916996002197,0.0,1.93341875076294,11.273699760437,21.8157863616943,2.9932119846344,0.0,176.086996078491,1.08348917961121,6.0,0.54997193813324,6.0,3.71671867370605,0.0,0.0,0.57096141576767,0.328635036945343,0.0,-0.377651870250702,2.38110160827637,0.0,1.0,0.0,-0.062790684401989,4.58575630187988,0.153846153846154,0.0,0.086066298186779,0.191561058163643,5.0,0.0,0.0,0.0,0.0,0.25,0.0,0.349990248680115,0.0,0.0,0.0,0.0,0.0,205.059997558594,0.42903858423233,12.0,0.0,0.28377965092659,6.0,2.0,0.548799991607666,0.0,0.0220807529985905,0.0,0.0,0.0,0.0,64.2665481567383,0.0,1.57000005245209,234.0,42.5079193115234,0.0371074303984642,1.0,3.30752015113831,19.0,4.0,0.0,11.0769233703613,8.74507331848145,0.0,4.48148155212402,2.0,2.47933888435364,0.704401254653931,1.13128232955933,0.0,0.0,0.0,0.5,4.0,0.429300367832184,0.0,12.3158092498779,0.0,0.0,16.8178520202637,62.0,11.0769230769231,15.5462341308594,4.48148148148148,0.0,21.5420475006104,0.0,2.47933884297521,0.0,2.51677393913269,0.0,22.6538467407227,529.473999023438,0.0,0.908560276031494,0.0,3.77983808517456,20.6774616241455,6.0,0.0,1.88988161087036,4.35032272338867,0.0,603.23193359375,0.0,13.0,0.439710050821304,0.0,13.0,803.134460449219,19.0,0.0,762.645141601562,68.2799987792969,0.0,387.029693603516,485.518005371094,0.0,0.0,0.0,0.0,0.113428935408592,9.0712423324585,0.0680413842201233,15.9979257583618,0.00162364356219769,-0.00144386710599065,3.0,0.146608799695969,0.00485660415142775,-54.9283409118652,-0.084684431552887,255.99365234375,11.8900003433228,0.498851299285889,32.8477668762207,0.0,0.142386898398399,1.32113099098206,2.8578,0.0,1.44224953651428,0.0,0.0,0.0,3.0,166.050674438477,1.0,0.0,0.0,6.75947093963623,109.831153869629,0.0,0.0,21.7287578582764,8.54590797424316,3.42152738571167,0.0,2.0,0.710035920143127,2.43548393249512,0.0,0.0,0.0,220.979019165039,0.826527535915375,1.67000353336334,0.0,-146.162490844727,0.472289383411407,0.74670273065567,1.0071976184845,-24.3018608093262,0.484665840864182,0.301181435585022,0.183000296354294,13.0,2.38110160827637,0.0,0.0,0.07236647605896,0.0,85.5254440307617,91.64,0.164609462022781,0.198885351419449,13.0,-56.5692253112793,0.25259917974472,0.0,2.68199992179871,0.0,1.0,4.70043992996216,-9.4055414199829,2.0,0.0,0.0,119.0,0.0240562614053488,0.0455728359520435,0.0,-0.132685780525208,5.0,0.0,48.823,62.0,0.0,1.0,10.0080718994141,0.0,2.0,6.03658103942871
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,2.74318218231201,,3.11505794525146,4.97105360031128,1.89384686946869,,1.30671286582947,0.0,6.46722555160522,7.33338356018066,1.0,0.901047587394714,34.5055999755859,10.8196048736572,1.84717881679535,,86.072998046875,0.20412415266037,6.0,0.0,4.0,5.40718269348145,0.0,0.0,0.322327673435211,0.096225045621395,21.8537044525146,-0.184992119669914,6.08364343643188,0.0,0.0,0.0,-0.0360544472932816,3.04182171821594,0.0,,0.0,0.526972889900208,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.275611728429794,,,0.0,0.0,,154.009994506836,0.677672326564789,7.0,,0.388933509588242,6.0,,0.206699997186661,,0.0530203767120838,,0.0,0.0,,59.3787994384766,0.0,2.00999999046326,42.0,34.0790138244629,0.00177360558882356,0.0,4.64573574066162,5.0,,0.0,5.14285707473755,11.5163097381592,0.0,2.34375,0.0,1.5,0.48710572719574,0.288675129413605,,0.0,0.0,0.25,1.0,0.0,0.0,5.7978196144104,1.0,0.0,7.35998821258545,30.0,5.14285714285714,7.16618537902832,2.34375,1.0,8.33237075805664,1.0,1.5,0.0,0.40824830532074,0.0,5.33237028121948,300.981719970703,0.0,0.0,,0.433012694120407,1.16618525981903,6.0,0.0,0.0,0.40824830532074,0.0,311.011962890625,0.0,7.0,0.371587008237839,0.0,7.0,344.347229003906,14.0,,205.845489501953,26.0200004577637,0.0,274.155914306641,34.5240516662598,0.0,,0.0,0.0,0.0153829231858253,6.9924488067627,0.102062076330185,14.003077507019,-0.00502963690087199,-0.00247410940937698,1.0,0.102062076330185,-0.000180991701199673,105.185432434082,-6.7234004745842e-06,169.887512207031,11.8500003814697,0.494464188814163,26.3670063018799,,0.219979539513588,1.3004184961319,1.2688,0.0,0.0,0.0,0.0,,5.0,200.597534179688,0.333333343267441,0.0,,3.96410155296326,115.128059387207,0.0738276764750481,0.0,16.3275508880615,15.6945419311523,2.19935870170593,0.0,0.0,0.111111111938953,1.41068363189697,0.0,0.0,,95.4121017456055,0.096225045621395,0.799572467803955,0.0,-54.759449005127,0.530342638492584,0.0740740746259689,0.453038930892944,-10.6724643707275,0.256600111722946,0.0427248887717724,0.0370370373129845,7.0,0.0,0.0,0.0,0.0,0.0,28.2429008483887,26.02,0.0978959873318672,0.216230019927025,7.0,-16.2093238830566,0.00881668832153082,0.0,0.535000026226044,0.0,0.926172316074371,3.80735492706299,-3.15915203094482,0.0,0.0,1.0,45.0,0.0320750139653683,0.0185185186564922,0.0,-0.302463263273239,3.0,,30.8544,30.0,,0.0,5.11288404464722,0.0,0.0,3.3938467502594
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,8.35203170776367,1.0,5.48317766189575,8.11153411865234,6.38686609268188,0.0,5.5659065246582,0.0,0.8985475897789,8.158766746521,1.0,3.55050802230835,14.4237003326416,23.9552326202393,2.54144835472107,0.0,160.087996482849,2.33011746406555,6.0,1.62145793437958,7.0,3.57327485084534,0.0,0.0,0.409269422292709,1.1253889799118,31.3593196868896,-0.396343916654587,1.65096366405487,0.111803397536278,1.0,0.0,-0.0578569173812866,5.85380077362061,0.166666666666667,0.0,0.0263523142784834,0.358369529247284,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.115243017673492,0.0,0.0,0.0,0.0,0.0,268.049987792969,0.590730547904968,11.0,0.0,0.572074174880981,6.0,1.0,-0.848299980163574,0.0,0.0423648618161678,0.0,0.0,0.0,0.0,89.97509765625,0.0,1.67999994754791,198.0,87.1335067749023,0.0107141258195043,0.0,6.45265865325928,16.0,2.0,0.0,10.0833330154419,4.09258890151978,0.0,4.296875,2.0,2.49307489395142,0.729540884494781,1.46423423290253,0.0,0.0,0.176776692271233,0.428571432828903,4.0,0.0833333358168602,0.0,14.6326169967651,2.0,0.0,15.0433835983276,56.0,10.0833333333333,14.1034860610962,4.296875,1.0,18.767578125,1.0,2.49307479224377,0.0,2.63327765464783,0.0,19.2107582092285,1106.587890625,0.0,0.825481832027435,0.0,4.59542989730835,13.519003868103,6.0,0.0,0.965489387512207,4.79465436935425,0.0,1254.04626464844,0.0,12.0,0.313312917947769,0.0,12.0,1661.89782714844,20.0,0.0,1510.95178222656,69.3899993896484,0.0,358.911804199219,1443.50720214844,0.0,0.0,0.117851130664349,0.0,0.229153513908386,11.2576560974121,0.253436774015427,16.0169315338135,-0.0825120359659195,-0.0231492687016726,3.0,0.244929805397987,0.0242553763091564,70.8190383911133,-0.0857987850904465,377.945617675781,11.9989995956421,0.448170512914658,39.1136665344238,0.0,0.256979703903198,1.04629945755005,1.7088,0.0,0.5,0.333333343267441,0.0,0.0,3.0,230.54508972168,0.75,0.0,0.0,13.3237657546997,223.264022827148,0.0803526490926743,0.0,22.2603435516357,16.5337829589844,9.11863040924072,0.0,1.0,1.77220225334167,6.98641395568848,0.0,0.0,0.0,159.726043701172,2.76216554641724,5.09321546554565,0.25,-154.681594848633,0.482885956764221,2.30330276489258,3.88431334495544,-22.5798835754395,1.76038193702698,0.719612896442413,1.07954955101013,12.0,1.65096366405487,0.0,0.0,0.621914625167847,0.0,62.3364677429199,81.07,0.175470590591431,0.132277294993401,12.0,-60.3677597045898,0.0869079977273941,0.0,1.20899999141693,0.0,0.919647336006165,4.58496236801147,-8.81227684020996,2.0,0.0456435456871986,1.0,122.0,0.0735306888818741,0.0750136449933052,0.0,-0.372166901826859,6.0,0.0,46.2284,56.0,0.0,0.0,14.4244394302368,0.0,2.0,9.66594505310059
-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%2C5-8H2,6.94010877609253,4.0,14.8265104293823,17.5074901580811,4.67423439025879,0.0,3.44684481620789,0.0,0.128363832831383,8.2209587097168,0.0,2.67354035377502,61.7322006225586,74.7860336303711,2.17075705528259,0.0,208.127994537354,1.79911375045776,6.0,1.19570577144623,10.0,4.70726680755615,0.0,0.0,0.291955649852753,0.371785014867783,96.714225769043,-0.451603591442108,7.43807697296143,0.0,0.0,0.0,-0.0710867270827293,10.8086843490601,0.333333333333333,0.0,0.0,0.239195823669434,6.0,0.0,0.0,0.0,0.0,0.0,2.0,0.310710489749908,0.0,0.0,0.0,0.0,0.0,784.039978027344,0.708044350147247,8.0,0.0,1.09521901607513,6.0,0.0,-0.160999998450279,0.0,0.0463386289775372,0.0,2.0,0.0,0.0,190.80940246582,0.0,2.33999991416931,509.0,295.148315429688,0.029143126681447,4.0,12.4877014160156,17.0,0.0,0.0,11.1111106872559,9.08043003082275,0.0,5.10416650772095,2.0,3.76923084259033,0.988411009311676,0.81649661064148,0.0,1.17598414421082,0.0,0.5,4.0,0.0,4.0,40.8571472167969,4.0,0.0,19.0978755950928,84.0,11.1111111111111,20.6567363739014,5.10416666666667,2.0,20.6567363739014,0.0,2.83111111111111,0.0,1.10172760486603,0.0,20.5414905548096,714.406616210938,0.0,0.0,0.0,1.40824830532074,17.1028366088867,6.0,0.0,0.0,1.83155286312103,0.0,814.649597167969,0.0,18.0,0.123990185558796,0.0,16.0,889.694152832031,30.0,,830.741027832031,43.5200004577637,0.577350258827209,422.408050537109,705.812133789062,0.40824830532074,0.0,0.0,0.0,0.666455984115601,22.9688987731934,0.25,15.9989681243896,-0.286281794309616,-0.177387833595276,2.0,0.353553384542465,0.11322183907032,216.000915527344,0.119487747550011,802.990051269531,11.996711730957,0.398881435394287,60.9581184387207,0.0,0.385150015354156,1.29855012893677,1.2418,0.0,0.0,0.0,0.0,0.0,4.0,367.561584472656,1.0,0.0,0.0,8.92552185058594,568.552612304688,0.186303362250328,2.0,33.6631011962891,24.0554141998291,5.48871374130249,0.0,0.0,0.33905890583992,4.00755071640015,0.0,0.0,0.0,151.560668945312,0.359042286872864,2.14869022369385,0.0,-234.437484741211,0.588958144187927,0.391287118196487,1.22457730770111,-36.9027061462402,0.797466158866882,0.0259210001677275,0.427195847034454,18.0,1.53261888027191,0.333333343267441,0.0,0.23789669573307,0.0,78.6785202026367,43.52,0.107248842716217,0.0680282711982727,18.0,-121.701713562012,0.510223031044006,0.235702261328697,0.569999992847443,0.0,0.81369662284851,5.0,-19.1570167541504,6.0,0.0,0.0,280.0,0.0758903026580811,0.0782360136508942,0.0,-0.391443938016891,9.0,0.0,56.912,84.0,0.0,0.0,10.7946825027466,0.0,6.0,7.89897966384888
-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%29,5.8127236366272,0.0,7.26171827316284,10.0596103668213,4.0417742729187,0.0,3.11289405822754,0.0,3.89751243591309,10.1447868347168,0.0,1.78974807262421,31.4605007171631,40.4074401855469,2.26090788841248,0.0,208.157998085022,1.25572001934052,0.0,0.70243114233017,9.0,3.9799542427063,0.0,0.0,0.475538462400436,0.382312327623367,84.0431289672852,-0.655237793922424,0.16666667163372,0.0,1.0,0.0,-0.0722596123814583,2.22550916671753,0.285714285714286,0.0,0.0263523142784834,0.243494555354118,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.309320777654648,0.0,0.0,0.0,0.0,0.0,347.079986572266,0.524461507797241,12.0,1.0,0.722648143768311,5.0,1.0,0.59799998998642,0.0,0.0420353189110756,0.0,0.0,0.0,0.0,88.9284973144531,2.0,1.24000000953674,340.0,122.533332824707,0.0533802472054958,2.0,7.12757301330566,15.0,2.0,0.0,12.0714282989502,7.17715406417847,0.0,5.77777767181396,6.0,3.96000003814697,0.932992994785309,0.992799282073975,0.0,0.0,0.0,0.444444447755814,6.0,0.16666667163372,1.0,21.5315780639648,5.0,0.0,23.89111328125,64.0,12.0714285714286,19.9418907165527,5.77777777777778,4.0,29.7742938995361,2.0,3.96,0.0,1.76964461803436,0.0,24.4680519104004,745.854064941406,2.0,0.755928933620453,0.0,2.23134541511536,22.2126979827881,0.0,1.19055080413818,0.635903894901276,2.29900169372559,0.0,829.302612304688,0.721124768257141,14.0,0.224751025438309,0.0,14.0,1041.14135742188,23.0,0.0,783.014221191406,131.570007324219,0.0,327.735382080078,673.388610839844,0.0,0.0,0.117851130664349,0.0,0.306486457586288,16.0148620605469,0.151374712586403,31.9720726013184,-0.209602192044258,0.154275611042976,0.0,0.232307806611061,-0.178969472646713,20.1454620361328,0.152727723121643,567.3837890625,11.9989995956421,0.510657250881195,47.0641937255859,1.0,0.291401535272598,1.29610908031464,1.9203,0.0,0.650697648525238,0.0,0.0,0.0,0.0,215.961975097656,0.800000011920929,1.0,0.0,8.11455249786377,297.570983886719,0.204097896814346,1.0,26.2671375274658,17.3092403411865,4.55452919006348,0.0,1.0,0.62237012386322,3.1928083896637,0.0,3.0,2.0,195.816513061523,0.679357886314392,2.06448912620544,0.0,-269.812835693359,0.476131021976471,0.499705821275711,1.3185099363327,-29.754955291748,0.591188848018646,0.357603996992111,0.329299509525299,14.0,1.19055080413818,0.0,1.0,0.137019068002701,0.0,80.6330337524414,131.57,0.228400766849518,0.160020217299461,14.0,-111.103118896484,0.536984503269196,0.0,1.09899997711182,2.0,0.795902073383331,4.80735492706299,-12.2524509429932,4.0,0.079056940972805,3.0,190.0,0.0748838111758232,0.0663094148039818,1.0,-0.335782408714294,8.0,0.0,55.1635,64.0,0.0,0.0,10.5520420074463,0.0,4.0,6.63022899627686
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,5.12132024765015,3.0,6.25595140457153,10.9197473526001,3.40165042877197,0.0,2.18566012382507,0.0,7.12447643280029,6.59544563293457,0.0,1.81066012382507,56.1287002563477,64.1193618774414,3.7902979850769,0.0,273.394994735718,0.717830061912537,0.0,0.375,8.0,3.52768158912659,0.0,0.0,0.476328909397125,0.182665541768074,81.9753036499023,-0.752542614936829,4.17312145233154,0.0186432246118784,0.0,0.0,-0.0891211554408073,0.0,0.692307692307692,0.0,0.0,0.178247466683388,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.274109154939651,0.0,0.0,0.0,0.0,0.0,443.079986572266,0.523671090602875,5.0,0.0,0.827337682247162,0.0,0.0,2.20379996299744,0.0,0.0486523061990738,0.0,0.0,0.0,0.0,143.061187744141,0.0,1.24000000953674,343.0,226.019546508789,0.0799925178289413,6.0,13.2912750244141,15.0,1.0,0.0,14.0,0.512704849243164,0.0,8.31999969482422,14.0,7.03999996185303,0.701566994190216,0.926776707172394,0.0,1.5,0.176776692271233,0.5,4.0,0.0,6.0,32.4873008728027,4.0,0.0,45.8865509033203,56.0,14.0,29.5924949645996,8.32,4.0,31.2348213195801,0.0,7.04,0.0,1.43566012382507,0.0,31.5213031768799,473.231994628906,0.0,0.0,0.0,2.03033018112183,37.8250007629395,0.0,0.0,0.0,2.18566012382507,0.0,463.309326171875,0.0,13.0,0.347104907035828,0.0,14.0,486.859802246094,26.0,0.0,494.750061035156,54.5699996948242,0.0,440.699554443359,508.587005615234,0.0,3.0,0.0,0.0,0.72691822052002,28.5644836425781,0.0,34.9710578918457,-0.600496709346771,0.420245885848999,0.0,0.0,-0.0550851002335548,24.7445831298828,-0.495197027921677,825.763671875,11.9985628128052,0.459947735071182,72.0107192993164,0.0,0.179676935076714,1.22789549827576,2.8607,3.0,0.0,1.5,0.0,1.0,0.0,273.709716796875,1.0,0.0,0.0,9.94847011566162,432.428588867188,0.156838044524193,0.0,31.9395160675049,25.4293365478516,5.86736965179443,0.0,0.0,0.290619105100632,3.56560683250427,0.0,0.0,0.0,248.965133666992,0.3820461332798,1.8172310590744,0.0,-393.335113525391,0.493838638067245,0.454724550247192,1.13718342781067,-46.5813827514648,0.808054089546204,4.85673427581787,0.352955520153046,13.0,0.0,0.0,0.0,0.190254852175713,0.0,130.127807617188,54.57,0.4540795981884,0.287396132946014,13.0,-205.586364746094,0.87349808216095,0.0,1.60500001907349,2.0,0.843161940574646,4.80735492706299,-24.3469181060791,9.0,0.0,0.0,153.0,0.0,0.0,0.0,-0.282609671354294,7.0,0.0,57.6225,56.0,0.0,0.0,10.8639612197876,0.0,9.0,6.6819806098938
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,1.06066012382507,1.0,1.14862847328186,1.85840117931366,0.0,0.0,0.0,0.0,2.6101086139679,3.97737240791321,0.0,0.0,11.0434999465942,2.91568183898926,0.470242500305176,0.0,40.0209989547729,0.0,0.0,0.0,1.0,3.54168629646301,0.0,0.0,0.21927747130394,0.0,43.0885238647461,-0.0824412629008293,1.0,0.0,0.0,0.0,-0.0824412629008293,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.207977369427681,0.0,0.0,0.0,0.0,0.0,43.0099983215332,0.780722558498383,0.0,0.0,0.293526530265808,0.0,0.0,-0.130899995565414,0.0,0.0476121939718723,0.0,0.0,0.0,0.0,30.1461524963379,0.0,1.57000005245209,3.0,11.3339824676514,0.128890424966812,2.0,1.8384565114975,0.0,0.0,0.0,1.33333337306976,43.0885238647461,0.0,0.222222223877907,0.0,0.0,0.484106153249741,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.927902340888977,1.0,0.0,3.77446913719177,12.0,1.33333333333333,3.66418385505676,0.222222222222222,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.9687728881836,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.8190040588379,0.0,3.0,0.253036051988602,0.0,3.0,0.0,7.0,0.0,0.0,12.5299997329712,0.353553384542465,153.413757324219,0.0,0.0,0.0,0.0,0.0,0.181732878088951,6.28882789611816,0.0,15.9974164962769,-0.0908664390444756,0.0,0.0,0.0,0.0,110.325233459473,0.0,73.8785247802734,11.997163772583,0.571428596973419,25.5558013916016,0.0,0.213555127382278,1.50972497463226,0.0166,0.0,0.0,0.0,0.0,0.0,0.0,153.413757324219,0.0,0.0,0.0,1.8224618434906,57.6786308288574,0.21927747130394,1.0,6.98917198181152,9.3559045791626,1.07735025882721,0.0,0.0,0.0,0.61237245798111,0.0,0.0,0.0,43.0885238647461,0.0,0.0,0.0,-16.1998958587646,0.730319082736969,0.0,0.0,-16.1998958587646,0.0,0.0171348098665476,0.0,3.0,0.0,0.20412415266037,0.0,0.0,0.0,8.46699237823486,12.53,0.0920329913496971,0.187773495912552,3.0,-3.1833164691925,0.239530131220818,0.0,-0.189999997615814,0.0,0.780722558498383,2.58496260643005,-3.1833164691925,0.0,0.0,0.0,6.0,0.0,0.0,0.0,-0.397339552640915,0.0,0.0,10.819,12.0,0.0,0.0,2.12132024765015,0.0,0.0,1.5
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,1.70710682868958,0.0,3.07464194297791,4.51970529556274,0.95710676908493,0.0,0.5,0.0,5.55077266693115,7.3533353805542,0.0,0.25,30.1049995422363,10.7179565429688,1.02467572689056,0.0,94.1180000305176,0.0,0.0,0.0,5.0,5.09762191772461,0.0,0.0,0.452324569225311,0.0,19.4091529846191,-0.212523996829987,1.65096366405487,0.0,0.0,0.0,-0.0357555337250233,0.0,0.4,0.0,0.0,0.575069785118103,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.409676998853683,0.0,0.0,0.0,0.0,0.0,70.0199966430664,0.547675430774689,3.0,0.0,0.257324457168579,0.0,0.0,0.759199976921082,0.0,0.0350491590797901,0.0,0.0,0.0,0.0,55.6348037719727,1.0,1.67999994754791,35.0,26.1399250030518,0.0930122062563896,1.0,3.56041717529297,3.0,0.0,0.0,6.0,11.1616172790527,0.0,5.0,6.0,5.33333349227905,0.45751953125,0.0,1.0,0.0,0.0,0.400000005960464,2.0,0.0,1.0,4.87381410598755,2.0,0.0,12.4877414703369,18.0,6.0,7.00215578079224,5.0,1.0,6.27964925765991,0.0,5.33333333333333,0.0,0.0,0.0,4.83597040176392,248.743774414062,0.0,1.5,0.0,0.0,3.66978526115417,0.0,0.0,0.0,0.0,1.0,215.699356079102,0.0,5.0,0.226712942123413,0.0,6.0,169.27311706543,11.0,0.0,122.012886047363,44.4500007629395,0.0,299.312561035156,74.9450073242188,0.0,0.0,0.0,0.0,0.10820547491312,7.92603492736816,0.0,31.9742794036865,-0.0777033120393753,0.0275007374584675,0.0,0.0,-0.00359480432234704,30.3903923034668,-0.000386507163057104,149.750900268555,11.9971828460693,0.551105201244354,22.5669918060303,1.0,0.260206133127213,1.40629124641418,1.2752,0.0,0.0,0.0,0.0,0.0,0.0,174.556045532227,0.666666686534882,0.0,0.0,4.16352224349976,82.0148849487305,0.0608968622982502,0.0,14.3739652633667,11.1709280014038,1.96870362758636,0.0,0.0,0.0,0.903224468231201,0.0,0.0,0.0,144.165664672852,0.0,0.414035707712173,0.0,-67.7360076904297,0.445509105920792,0.0,0.176353126764297,-11.3960647583008,0.079056940972805,0.576384663581848,0.0,5.0,0.0,0.0,0.0,0.0,0.0,45.9487266540527,44.45,0.278419822454453,0.286530375480652,5.0,-21.5889358520508,0.420387774705887,0.0,1.72099995613098,3.0,0.93910312652588,3.58496260643005,-3.63217329978943,2.0,0.0,0.0,38.0,0.0,0.0,1.0,-0.270213574171066,4.0,0.0,30.09,18.0,0.0,0.0,4.8284273147583,0.0,2.0,2.91421365737915
-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%29,13.8722171783447,0.0,18.2194900512695,22.9623641967773,10.0990676879883,0.0,8.17313480377197,0.0,0.0558709464967251,,0.0,6.82468318939209,23.2910003662109,216.280822753906,2.61912679672241,0.0,416.285992622375,4.68100070953369,18.0,3.2804319858551,15.0,,0.0,0.0,0.546991229057312,0.944983303546906,48.9914588928223,-1.16695594787598,12.0717220306396,0.0323152802884579,0.0,0.0,-0.0697246864438057,19.1076068878174,0.21875,0.0,0.144504502415657,0.131987690925598,18.0,2.0,0.0,0.00932861771434546,0.0,0.25,0.0,0.350348919630051,1.0,0.0,0.0,0.0,0.0,1246.11999511719,0.453008770942688,30.0,1.0,0.966452956199646,18.0,2.0,-1.47549998760223,0.0,0.0357146263122559,0.0,0.0,0.0,0.0,227.702697753906,0.0,2.11999988555908,2579.0,485.782989501953,0.0924881398677826,0.0,17.9517879486084,47.0,6.0,0.0,24.638671875,2.02602529525757,0.0,10.7448015213013,3.0,6.75,0.818422377109528,3.19487428665161,0.0,0.0,0.288675129413605,0.466666668653488,8.0,0.783269762992859,0.0,91.9750900268555,3.0,0.117851130664349,42.9889869689941,156.0,24.638671875,44.5499572753906,10.7448015122873,5.0,57.5307807922363,2.0,6.75,0.0,5.32076215744019,1.0,59.4565315246582,2021.43090820312,3.0,0.0,0.0,7.57592582702637,60.392936706543,18.0,0.200000002980232,0.0,10.6086912155151,0.0,2369.26123046875,0.679617702960968,32.0,0.11406172066927,0.0,30.0,3345.28002929688,44.0,0.0,3422.28100585938,155.089996337891,0.0,659.983337402344,3185.31860351562,0.0,0.0,0.0,0.0,0.396994560956955,25.6128978729248,0.23814482986927,,-0.116567030549049,0.00232036551460624,7.0,0.329094469547272,-0.116598188877106,-66.6312103271484,-0.033052921295166,1512.533203125,,0.275431424379349,74.7538146972656,0.0,0.345087617635727,1.16429972648621,6.0215,0.0,3.40521645545959,0.0,0.0,0.0,11.0,321.171783447266,0.875,0.0,0.0,15.5090932846069,685.190795898438,0.0691018402576447,0.0,53.9291038513184,25.3207702636719,9.09359264373779,0.0,2.0,1.58587408065796,6.7988429069519,0.0,0.0,2.0,387.803009033203,1.94636559486389,4.48233270645142,0.0,-827.342407226562,0.538519382476807,2.2173900604248,3.01777005195618,-49.433048248291,2.0588219165802,2.17710018157959,1.09027087688446,32.0,5.76800155639648,0.0,0.0,0.655505359172821,0.0,274.942535400391,181.28,,0.138939648866653,32.0,-586.564880371094,2.1237461566925,0.0,6.52899980545044,0.0,0.930898189544678,5.90689039230347,-35.0467834472656,7.0,0.0,3.0,724.0,0.0801875367760658,0.0944978967308998,0.0,,14.0,0.0,111.5428,156.0,0.0,0.0,21.8885402679443,0.0,7.0,14.1468858718872
\ No newline at end of file
+SMILES,MDEC-33,MDEO-12,MDEC-23,VCH-5,LogP,SCH-6,MDEN-23,khs.sssN,FNSA-1,BCUTw-1h,HBA2,ATSc4,BCUTp-1l,VCH-6,SCH-7,BCUTc-1h,VCH-7,C2SP2,HeteroCycles,XLogP,SC-5,ATSm5,KierShape2,Wlambda1.unity,C2SP3,KierShape3,Kier2,FractionRotatableBonds,Kier3,BCUTw-1l
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.0,0.0,8.59655952453613,0.0,2.8398,0.16666667163372,0.0,0.0,0.416619420051575,12.1501121520996,0.0,0.0,6.89796876907349,0.0555555559694767,0.235702261328697,0.115228086709976,0.0641500279307365,8.0,0.0,3.22399997711182,0.0833333358168602,6.0,2.93877551020408,1.89990245758054e-08,0.0,1.38271604938272,2.93877553939819,0.0,1.38271605968475,11.8500003814697
+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%29,3.38654565811157,0.75394743680954,5.87101554870605,0.113077633082867,3.4424,0.287457466125488,0.338061690330505,0.0,,31.9720726013184,5.0,0.0501368045806885,3.43381643295288,0.107108667492867,0.464041620492935,0.277924805879593,0.111772589385509,0.0,2.0,1.75300002098083,0.25,31.497220993042,5.76,,4.0,3.48444444444444,5.76000022888184,0.166666666666667,3.48444437980652,11.9962682723999
+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%29,1.67667174339294,0.81649661064148,7.10510301589966,0.0634834766387939,0.2002,0.318041384220123,1.15010142326355,1.0,0.42100864648819,15.9989767074585,4.0,-0.115356504917145,3.38429713249207,0.0650428757071495,0.419897556304932,0.278212875127792,0.0592920705676079,5.0,2.0,2.2260000705719,0.16666667163372,23.7369327545166,7.85204081632653,0.775007724761963,0.0,5.37890625,7.85204076766968,0.238095238095238,5.37890625,11.9967241287231
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,9.33325862884521,0.0,12.614465713501,0.0,6.6206,0.12359693646431,0.0,0.0,0.705972731113434,34.9729766845703,0.0,0.0268668755888939,6.86269426345825,0.0448895953595638,0.374108165502548,0.142961367964745,0.147867605090141,10.0,0.0,4.27099990844727,0.595967054367065,51.1818656921387,5.32544378698225,1.17791056632996,0.0,2.56,5.32544374465942,0.0555555555555556,2.55999994277954,11.9985237121582
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,0.333333343267441,2.0,0.0,-0.6225,0.0,0.0,0.0,0.266856014728546,15.9977836608887,2.0,0.0379717871546745,3.65949654579163,0.0,0.0,0.10469364374876,0.0,0.0,1.0,-0.861999988555908,0.0,0.0,1.0,0.431201785802841,1.0,0.326530612244898,1.0,0.2,0.639999985694885,11.9970207214355
+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%29,2.67269611358643,0.0,7.5181999206543,0.0,1.2522,0.150174587965012,0.0,,0.412770450115204,15.9969263076782,5.0,-0.326041221618652,4.33389711380005,0.0445750132203102,0.25716707110405,0.371319651603699,0.0474097840487957,5.0,1.0,2.11100006103516,0.635379731655121,35.7520942687988,5.32544378698225,1.74580943584442,1.0,2.29072315558802,5.32544374465942,0.111111111111111,2.29072308540344,11.8500003814697
+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%29,3.08133912086487,1.17598414421082,5.45638656616211,0.0544331036508083,2.2374,0.287457466125488,0.512992799282074,0.0,,16.0000019073486,6.0,0.37240868806839,3.36992383003235,0.0568648241460323,0.474854648113251,0.277987837791443,0.0589754469692707,0.0,2.0,1.18900001049042,0.25,24.9544887542725,6.43786982248521,,3.0,3.99583766909469,6.43787002563477,0.210526315789474,3.99583768844604,11.9962682723999
+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%29,1.5,0.0,2.38110160827637,0.0,0.7106,0.0481125228106976,0.0,0.0,0.391406983137131,15.9987058639526,5.0,-0.339137047529221,4.25452661514282,0.0125000001862645,0.212378948926926,0.371286273002625,0.0339611135423183,0.0,1.0,1.42299997806549,0.537457466125488,22.7555408477783,4.02216066481994,1.56430435180664,2.0,1.77514792899408,4.02216053009033,0.153846153846154,1.77514791488647,11.9962921142578
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,0.0,0.0,0.0,0.0539,0.102062076330185,1.15470051765442,1.0,0.189733505249023,15.9949169158936,3.0,0.0311528146266937,3.20346641540527,0.0559016987681389,0.0721687823534012,0.124045446515083,0.025000000372529,0.0,1.0,-0.642000019550323,0.0,4.02417182922363,3.11111111111111,0.738615930080414,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,1.65096366405487,0.0,5.85380077362061,0.0,1.5044,0.0680413842201233,0.0,0.0,0.436283886432648,34.9688529968262,2.0,-0.00937795545905828,5.80192375183105,0.0240562614053488,0.20412415266037,0.0744823962450027,0.0550550147891045,6.0,0.0,0.409000009298325,0.16666667163372,8.72638034820557,2.72222222222222,0.0151864644140005,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.9935512542725
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,0.0,4.44554471969604,0.0,1.8423,0.102062076330185,1.0,1.0,0.292009294033051,16.0168170928955,3.0,-0.020195335149765,3.18645310401917,0.0320750139653683,0.0721687823534012,0.173580422997475,0.0226804614067078,5.0,0.0,1.39699995517731,0.0,8.83064746856689,5.61224489795918,0.41016498208046,1.0,4.0,5.61224508285522,0.333333333333333,4.0,11.9989995956421
+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%2C3-4H2,4.4615421295166,0.0,6.99928522109985,0.0372678004205227,3.4588,0.347716152667999,0.0,1.0,0.607453286647797,34.9720077514648,4.0,-0.0138863427564502,6.02031230926514,0.184332758188248,0.615596115589142,0.269728600978851,0.278502225875854,2.0,1.0,2.76999998092651,1.06674861907959,42.1304550170898,5.17479191438763,0.668029844760895,2.0,2.65927977839335,5.17479181289673,0.157894736842105,2.65927982330322,11.9985313415527
+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%2C15-18H2,20.4354267120361,0.0,12.835376739502,0.0,0.790800000000001,0.148148149251938,0.0,0.0,0.340834885835648,15.9959259033203,6.0,-0.111594177782536,5.89768743515015,0.0572916679084301,0.510129749774933,0.248650923371315,0.13378694653511,10.0,0.0,-1.60000002384186,0.64494389295578,47.5290069580078,5.32525951557093,0.105677530169487,0.0,2.2032,5.32525968551636,0.0,2.20320010185242,11.8999996185303
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.65096366405487,0.577350258827209,2.94168281555176,0.039283711463213,0.5437,0.151374712586403,0.0,0.0,0.386459350585938,126.904472351074,3.0,0.088327907025814,4.20426750183105,0.050458237528801,0.267528623342514,0.170067086815834,0.108646027743816,0.0,1.0,0.722000002861023,0.16666667163372,27.2384014129639,3.40828402366864,1.08737742900848,2.0,1.99111111111111,3.40828394889832,0.2,1.99111115932465,11.9963550567627
+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%2C1H3,5.9316611289978,0.0,17.9952964782715,0.0441941730678082,3.1085,0.37359693646431,0.0,1.0,0.413260966539383,15.9959230422974,3.0,0.0136532988399267,4.40842008590698,0.153896108269691,0.619346439838409,0.227203205227852,0.218667790293694,8.0,0.0,1.75199997425079,0.480313450098038,24.660737991333,5.17479191438763,0.523740470409393,1.0,2.4,5.17479181289673,0.1,2.40000009536743,11.8500003814697
+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%2C1-4H3,5.00828838348389,1.26491105556488,19.6782150268555,0.0,6.43300000000001,0.0833333358168602,0.0,0.0,0.176405936479568,15.9979391098022,4.0,-0.035453774034977,5.07698106765747,0.0277777779847383,0.096225045621395,0.295188248157501,0.0277777779847383,4.0,0.0,7.65399980545044,0.248005643486977,43.9776573181152,15.7889273356401,1.59775233268738,8.0,10.0535395597858,15.7889270782471,0.571428571428571,10.053539276123,11.8900003433228
+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%29,2.18224716186523,0.0,9.28654956817627,0.144337564706802,1.6779,0.234708055853844,0.0,0.0,0.335901111364365,31.9720726013184,5.0,-0.00813751015812159,5.46138477325439,0.172115340828896,0.359116762876511,0.119251184165478,0.193159401416779,5.0,1.0,-0.528999984264374,0.0833333358168602,17.3366813659668,4.68,1.21802365779877,1.0,2.5344,4.67999982833862,0.133333333333333,2.53439998626709,11.8500003814697
+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%29,7.65446805953979,0.308606714010239,11.2818155288696,0.0360843911767006,3.7654,0.315235257148743,0.0,0.0,0.213083893060684,31.9720726013184,5.0,-0.0712273344397545,4.86896228790283,0.113149493932724,0.642931520938873,0.144396513700485,0.189652025699615,8.0,2.0,-0.0810000002384186,0.472201973199844,45.5007095336914,8.13148283418554,1.6326322555542,0.0,4.0656,8.13148307800293,0.192307692307692,4.06559991836548,11.8900003433228
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,1.1522,0.0,0.0,0.0,0.604390025138855,34.9693794250488,0.0,0.0,2.91849851608276,0.0,0.0,0.222844421863556,0.0,0.0,0.0,1.38199996948242,0.0,0.0,2.0,0.327227175235748,0.0,0.0,2.0,0.0,0.0,11.999472618103
+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%2C2H3,6.63197565078735,0.0,21.3989067077637,0.0721687823534012,3.6126,0.459775775671005,0.0,0.0,0.258372515439987,15.995924949646,2.0,0.00659458059817553,5.04074144363403,0.347061187028885,1.06862235069275,0.131191223859787,0.712453961372375,4.0,0.0,3.49300003051758,1.22124040126801,37.328369140625,5.25,1.3898389339447,6.0,2.11111111111111,5.25,0.0,2.11111116409302,11.8900003433228
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,0.0,0.0,3.7268,0.0,0.0,0.0,1.0,34.9739570617676,0.0,0.109680347144604,8.03598403930664,0.0,0.0,0.357137441635132,0.0,0.0,0.0,3.88199996948242,2.25,0.0,1.75,1.01569628715515,0.0,2.22222222222222,1.75,0.142857142857143,2.22222232818604,11.998706817627
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,0.0,1.65096366405487,0.0,-0.8703,0.0,1.0,1.0,0.309964329004288,16.0169315338135,5.0,-0.0204417463392019,3.1184720993042,0.0,0.0,0.25894421339035,0.0,0.0,0.0,-0.377000004053116,0.0,7.32864665985107,5.76,1.0683798789978,2.0,7.0,5.76000022888184,0.555555555555556,7.0,11.9989995956421
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,1.0,0.0,4.29827976226807,0.0,1.0978,0.0833333358168602,0.0,,0.438904255628586,15.9982585906982,2.0,0.0249763056635857,4.70625352859497,0.0277777779847383,0.16666667163372,0.126760989427567,0.0248451996594667,6.0,0.0,1.08299994468689,0.16666667163372,2.66418385505676,2.52,8.32010812246153e-07,0.0,1.48760330578512,2.51999998092651,0.0,1.48760330677032,11.9963550567627
+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%2C1-5H3,7.24357318878174,1.77620780467987,12.5630760192871,0.127240225672722,1.3419,0.383276641368866,0.0,1.0,0.258686244487762,16.0008068084717,6.0,0.0220991708338261,4.9495849609375,0.225366085767746,0.594116032123566,0.29699581861496,0.301487296819687,2.0,2.0,0.90499997138977,1.49619376659393,47.5783386230469,9.66686496133254,2.15231323242188,4.0,4.95074380165289,9.66686534881592,0.321428571428571,4.95074367523193,11.996150970459
+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%2C1-2H3,8.72006130218506,0.0,18.7352771759033,0.0441941730678082,3.1572,0.363402307033539,0.0,1.0,0.343021392822266,15.9959239959717,3.0,-0.106043800711632,4.90061712265015,0.150477677583694,0.623909473419189,0.211797565221786,0.222629010677338,8.0,0.0,2.67700004577637,0.502291202545166,37.2655754089355,6.01171875,1.4107301235199,1.0,2.72,6.01171875,0.136363636363636,2.72000002861023,11.8999996185303
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,2.38110160827637,0.0,11.3998241424561,0.0,3.0592,0.185395404696465,0.0,,0.365511953830719,15.9949178695679,1.0,-0.00100874260533601,5.38322877883911,0.0598527938127518,0.190371423959732,0.0926062166690826,0.0423489958047867,10.0,0.0,2.57100009918213,0.164266422390938,13.9962759017944,4.48148148148148,1.0589017868042,0.0,2.26843100189036,4.48148155212402,0.0714285714285714,2.26843094825745,11.8500003814697
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,0.0,3.49413561820984,0.0,1.8204,0.102062076330185,0.0,0.0,0.367618501186371,34.9693794250488,1.0,-0.046887319535017,5.51820087432861,0.0248451996594667,0.0721687823534012,0.117882013320923,0.0175682101398706,2.0,1.0,0.377000004053116,0.0,7.39401006698608,3.11111111111111,0.229727327823639,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.9985628128052
+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%29,7.26615476608276,0.666666686534882,7.08457851409912,0.108260184526443,-0.8317,0.454530030488968,1.19055080413818,1.0,0.318399608135223,31.972677230835,8.0,-0.21305239200592,4.31329727172852,0.20024074614048,0.808083415031433,0.147440418601036,0.313969641923904,0.0,3.0,-0.757000029087067,0.393228679895401,40.1584091186523,5.41311134235172,1.03044676780701,4.0,2.49215792320173,5.41311120986938,0.0952380952380952,2.49215793609619,11.9984607696533
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,0.70710676908493,1.0,0.0456435456871986,0.0579,0.201184466481209,1.0,1.0,0.394694894552231,16.0061416625977,5.0,-0.156677961349487,3.06512117385864,0.0390463136136532,0.16666667163372,0.428372502326965,0.0166666675359011,0.0,1.0,-0.323000013828278,0.117851130664349,4.88103008270264,2.52,0.268837302923203,0.0,1.25,2.51999998092651,0.125,1.25,11.9888429641724
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.9134,0.0,0.0,0.0,0.401735305786133,31.972677230835,2.0,0.0,5.37799692153931,0.0,0.0,0.109367303550243,0.0,0.0,0.0,0.742999970912933,0.0,0.0,1.33333333333333,0.174584671854973,0.0,0.0,1.33333337306976,0.0,,11.9986572265625
+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%2C1-2H3,3.19322633743286,0.0,10.9420738220215,0.0,4.301,0.151374712586403,0.0,0.0,0.308986514806747,14.0050954818726,3.0,-0.000611513911280781,5.85982513427734,0.0518340393900871,0.326454192399979,0.119769714772701,0.0889038145542145,10.0,0.0,2.45900011062622,0.284517794847488,16.4956665039062,6.25,0.441155582666397,0.0,3.72889417360285,6.25,0.111111111111111,3.72889423370361,11.8500003814697
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,0.70710676908493,1.67081260681152,0.0,2.3165,0.0,1.0,1.0,0.222730323672295,15.9969234466553,5.0,-0.166394397616386,3.36892461776733,0.0,0.0,0.362645000219345,0.0,0.0,0.0,2.22900009155273,0.117851130664349,16.5420475006104,8.59171597633136,0.645477414131165,3.0,6.12244897959184,8.59171581268311,0.666666666666667,6.12244892120361,11.8900003433228
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,0.0,2.14913988113403,0.0,1.1992,0.102062076330185,1.41421353816986,1.0,0.313403397798538,15.9949178695679,4.0,-0.0721288770437241,3.29023146629333,0.0248451996594667,0.0589255653321743,0.13090854883194,0.0111111113801599,3.0,1.0,-0.446999996900558,0.117851130664349,8.38411331176758,4.0,0.21605958044529,0.0,2.28571428571429,4.0,0.2,2.28571438789368,11.9885530471802
+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%2C1H3,21.3672943115234,1.44741547107697,16.7302055358887,0.175606653094292,2.1272,0.661460280418396,0.0,0.0,0.269339591264725,15.9999399185181,6.0,-0.369152694940567,4.98340892791748,0.285692662000656,1.16455733776093,0.272886484861374,0.383012443780899,5.0,3.0,0.754999995231628,0.563091933727264,53.1858177185059,5.5,1.04849588871002,3.0,2.08284023668639,5.5,0.037037037037037,2.08284020423889,11.8999996185303
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.333333343267441,0.0,5.65685415267944,0.0,1.0978,0.0833333358168602,0.0,0.0,0.432060778141022,15.9959173202515,2.0,-0.00383768999017775,4.62259387969971,0.0277777779847383,0.16666667163372,0.120624952018261,0.0248451996594667,6.0,0.0,0.653999984264374,0.0,2.66418385505676,2.52,6.54085008378047e-09,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.8500003814697
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,5.26933193206787,0.0,15.0080585479736,0.0,1.6824,0.136082768440247,0.0,0.0,0.370969712734222,14.0060987472534,4.0,0.0145832905545831,5.88872241973877,0.0481125228106976,0.350732952356339,0.151954084634781,0.0796118155121803,10.0,0.0,-0.582000017166138,0.416666656732559,16.9971122741699,5.10416666666667,0.0298178177326918,0.0,2.83111111111111,5.10416650772095,0.0588235294117647,2.83111119270325,11.8500003814697
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.5,0.0,0.0,0.1256,0.0,0.0,0.0,0.336249619722366,15.9982576370239,3.0,-0.0428490415215492,3.80779671669006,0.0,0.0,0.294618487358093,0.0,0.0,0.0,0.497000008821487,0.0,0.0,2.25,0.160960271954536,0.0,4.0,2.25,0.25,4.0,11.9966878890991
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,0.0,0.0,0.0,1.0916,0.102062076330185,1.0,1.0,0.2035903185606,15.9949169158936,3.0,-0.0211913622915745,3.21393537521362,0.079056940972805,0.0721687823534012,0.0973048061132431,0.0353553406894207,0.0,1.0,0.818000018596649,0.0,3.83036923408508,3.11111111111111,0.675617754459381,3.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,0.5,0.0,0.0,2.2128,0.0883883461356163,0.5,1.0,0.402933597564697,34.970157623291,4.0,-0.089303694665432,4.2667441368103,0.0484365150332451,0.139419376850128,0.32890847325325,0.0414355918765068,0.0,1.0,0.834999978542328,0.27629292011261,36.2866058349609,5.77777777777778,1.23193979263306,1.0,3.27272727272727,5.77777767181396,0.357142857142857,3.27272725105286,11.9985513687134
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.333333343267441,0.0,1.41421353816986,0.0,-1.7875,0.0,1.0,1.0,0.494939833879471,16.016996383667,7.0,0.00625451374799013,3.24147057533264,0.0,0.0,0.275792300701141,0.0,0.0,0.0,-0.767000019550323,0.16666667163372,12.9294204711914,4.7603305785124,0.834881782531738,0.0,4.48,4.76033067703247,0.444444444444444,4.48000001907349,11.9989995956421
+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,11.6217460632324,0.0,16.8907260894775,0.0,2.1676,0.188411757349968,0.0,0.0,0.4648177921772,15.9969253540039,3.0,-0.0590866655111313,5.48431921005249,0.0674590393900871,0.416858673095703,0.250395834445953,0.11022587865591,10.0,0.0,0.708999991416931,0.4793361723423,33.0916633605957,4.59183673469388,0.24692776799202,0.0,1.86555621653778,4.59183692932129,0.0,1.86555624008179,11.8999996185303
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,0.333333343267441,2.82842707633972,0.039283711463213,0.7719,0.102062076330185,0.0,0.0,,16.0007247924805,2.0,0.107042357325554,3.99474692344666,0.0277777779847383,0.102062076330185,0.169376835227013,0.0124225998297334,0.0,1.0,0.382999986410141,0.0,2.66418385505676,2.34375,,3.0,1.18518518518519,2.34375,0.142857142857143,1.1851851940155,11.9939661026001
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,0.0,0.0,0.0,0.0924,0.0,1.0,1.0,0.432751148939133,15.9982595443726,5.0,-0.0974544435739517,3.05924677848816,0.0,0.0,0.25370928645134,0.0,0.0,0.0,-0.149000003933907,0.235702261328697,3.32793498039246,3.06122448979592,0.8086496591568,0.0,2.66666666666667,3.06122446060181,0.333333333333333,2.66666674613953,11.9966869354248
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.75,0.0,3.57165241241455,0.367607325315475,1.0205,1.28617906570435,0.0,3.0,0.15037314593792,30.973762512207,4.0,-0.347378015518188,4.74305486679077,0.90119993686676,2.73115706443787,0.27582386136055,1.61390435695648,0.0,3.0,0.188999995589256,0.526099443435669,22.99338722229,2.5679012345679,1.26273369789124,3.0,0.897959183673469,2.56790113449097,0.1875,1.22222220897675,11.8900003433228
+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%2C1-2H3,5.26933193206787,0.0,15.0080585479736,0.0,2.5352,0.136082768440247,0.0,0.0,0.297824412584305,15.9982633590698,4.0,0.0924159958958626,4.9990086555481,0.0481125228106976,0.310875236988068,0.094812586903572,0.0714758932590485,10.0,0.0,0.882000029087067,0.319035589694977,23.9931087493896,6.43786982248521,0.598109781742096,0.0,3.32179930795848,6.43787002563477,0.157894736842105,3.32179927825928,11.9961957931519
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,0.0,0.0,1.4313,0.0,0.0,0.0,0.112655453383923,15.9949159622192,1.0,0.0154554387554526,4.65437078475952,0.0,0.0,0.13202939927578,0.0,0.0,0.0,1.32000005245209,0.0,0.0,1.63265306122449,1.06886148452759,0.0,5.33333333333333,1.63265311717987,0.2,5.33333349227905,11.8900003433228
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,0.0,0.0,0.0,1.5824,0.0,0.0,0.0,0.201651781797409,12.1100368499756,0.0,0.0,5.170485496521,0.0,0.0,0.048163253813982,0.0,0.0,0.0,1.84800004959106,0.0,0.0,1.33333333333333,0.261664390563965,0.0,0.0,1.33333337306976,0.0,,11.8900003433228
+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%29,11.4635934829712,0.0,30.4315414428711,0.0372678004205227,3.2934,0.376823514699936,0.0,1.0,0.367988616228104,18.9984073638916,5.0,-0.133374333381653,3.79633736610413,0.160255745053291,0.725091516971588,0.334944665431976,0.274382889270782,12.0,1.0,2.04299998283386,0.403665900230408,56.2303924560547,11.2276543209877,2.47153663635254,6.0,6.29250891795482,11.2276544570923,0.25,6.29250907897949,11.9883785247803
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,0.0,1.31037068367004,0.0,-0.104,0.0,1.41421353816986,1.0,0.327361315488815,15.9987049102783,6.0,-0.0298642683774233,3.34167456626892,0.0,0.0,0.236346185207367,0.0,0.0,0.0,-0.633000016212463,0.117851130664349,13.1548585891724,6.69421487603306,0.996981024742126,0.0,4.44444444444444,6.69421482086182,0.5,4.44444465637207,11.9963998794556
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,1.65096366405487,0.0,7.67819404602051,0.0,2.4323,0.0680413842201233,0.0,0.0,0.216416105628014,15.9982604980469,2.0,0.15249215066433,4.86938667297363,0.0240562614053488,0.144337564706802,0.106572493910789,0.0366521999239922,6.0,0.0,2.54399991035461,0.0833333358168602,15.6604595184326,5.671875,0.538177728652954,1.0,3.0,5.671875,0.307692307692308,3.0,11.9962329864502
+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,10.6712808609009,0.0,23.7199459075928,0.0,5.0154,0.234708055853844,0.0,0.0,0.531472325325012,15.9959239959717,0.0,-0.0115081313997507,3.94892573356628,0.0865562632679939,0.556452393531799,0.162157222628593,0.171763509511948,10.0,0.0,6.95699977874756,0.440702944993973,35.4911079406738,4.77685950413223,0.0580434650182724,0.0,1.9192003331945,4.77685928344727,0.0454545454545455,1.91920030117035,11.8500003814697
+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%2C1H3,21.3672943115234,1.39629077911377,18.3096237182617,0.0793816149234772,3.0064,0.522165536880493,0.0,0.0,0.323717057704926,15.9999418258667,6.0,-0.480904787778854,5.18460464477539,0.166238144040108,1.01781952381134,0.260079950094223,0.245645403862,11.0,3.0,1.65199995040894,0.577658295631409,56.4026641845703,6.02055164954029,0.526488661766052,0.0,2.33333333333333,6.02055168151855,0.0357142857142857,2.33333325386047,11.8999996185303
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,0.0,0.0,0.0,0.2327,0.0,2.0,2.0,0.274651437997818,16.0168724060059,6.0,-0.023014223203063,3.29763245582581,0.0,0.0,0.173792064189911,0.0,0.0,1.0,-0.153999999165535,0.0,10.3807144165039,4.79289940828402,0.834219336509705,1.0,2.84444444444444,4.79289960861206,0.181818181818182,2.84444451332092,11.9989995956421
+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%29,1.94416129589081,1.15470051765442,9.42196369171143,0.0,1.789,0.102062076330185,0.0,0.0,0.386705577373505,15.9979295730591,6.0,-0.103510238230228,4.29689455032349,0.0320750139653683,0.0589255653321743,0.276499420404434,0.0185185186564922,5.0,0.0,2.32599997520447,0.0833333358168602,21.0993919372559,8.16326530612245,1.52642583847046,0.0,6.47933884297521,8.16326522827148,0.411764705882353,6.47933864593506,11.8500003814697
+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,3.08133912086487,0.333333343267441,13.0106897354126,0.0,5.2171,0.151374712586403,0.0,0.0,0.608852922916412,34.9698524475098,1.0,0.0108154136687517,3.56416296958923,0.0518340393900871,0.291233360767365,0.219878777861595,0.0881382301449776,12.0,0.0,4.76300001144409,0.284517794847488,34.7267036437988,6.43786982248521,0.893443703651428,0.0,3.99583766909469,6.43787002563477,0.157894736842105,3.99583768844604,11.8500003814697
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,0.0,1.20855021476746,0.0,1.6528,0.0,1.0,1.0,0.304389595985413,15.9982614517212,5.0,-0.0830141082406044,3.35397243499756,0.0,0.0,0.253987193107605,0.0,0.0,0.0,1.76999998092651,0.16666667163372,11.4906749725342,6.69421487603306,0.835087776184082,3.0,5.28925619834711,6.69421482086182,0.6,5.28925609588623,11.9963550567627
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,0.0,2.33747792243958,0.0,-0.6812,0.0883883461356163,0.0,0.0,0.281863749027252,15.9982604980469,2.0,0.00916536804288626,4.12540102005005,0.0883883461356163,0.125,0.279297709465027,0.125,0.0,0.0,1.39100003242493,0.0,15.4911079406738,4.296875,1.31561875343323,6.0,2.77777777777778,4.296875,0.25,2.77777767181396,11.9962692260742
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,1.65096366405487,0.5,8.44211196899414,0.0,1.5382,0.151374712586403,0.0,0.0,0.34992054104805,15.9977855682373,2.0,-0.0294161457568407,4.12385606765747,0.0532932952046394,0.282117545604706,0.266850382089615,0.0708615332841873,5.0,1.0,0.76800000667572,0.0833333358168602,8.99627590179443,3.1640625,0.225014179944992,2.0,1.6,3.1640625,0.0,1.60000002384186,11.9967565536499
+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%29,2.00414514541626,0.0,12.6058540344238,0.0,3.9615,0.185395404696465,0.0,0.0,0.362167239189148,15.9949188232422,2.0,-0.00085377017967403,4.73535633087158,0.0598527938127518,0.165963649749756,0.137399479746819,0.0423489958047867,10.0,0.0,2.74399995803833,0.0833333358168602,17.8303699493408,6.07438016528926,0.500912487506866,0.0,3.76923076923077,6.07438039779663,0.117647058823529,3.76923084259033,11.8500003814697
+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%29,1.5,0.0,1.63976919651031,0.0,1.09278,0.0680413842201233,0.0,0.0,0.371967881917953,34.9688529968262,5.0,-0.34142929315567,4.4922046661377,0.020833333954215,0.164266422390938,0.306596636772156,0.0433563962578773,0.0,1.0,0.544000029563904,0.0,28.9024486541748,6.07438016528926,0.915846347808838,0.0,4.81663516068053,6.07438039779663,0.1875,4.81663513183594,11.9530153274536
+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%29,2.18224716186523,0.0,9.28654956817627,0.079056940972805,2.5271,0.234708055853844,0.288675129413605,0.0,0.459592163562775,31.9720726013184,4.0,-0.0191033855080605,3.58039736747742,0.106834717094898,0.323895931243896,0.191225305199623,0.114541046321392,5.0,1.0,2.20499992370605,0.25,22.6650505065918,5.55765595463138,0.794957041740417,1.0,3.02972651605232,5.55765581130981,0.176470588235294,3.02972650527954,11.9989995956421
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,4.69194936752319,2.0,0.0,0.5495,0.0,0.0,0.0,0.729118406772614,16.0174407958984,0.0,0.00772737246006727,2.76168203353882,0.0,0.0,0.286354571580887,0.0,0.0,0.0,0.976000010967255,0.0,20.9774398803711,8.18685121107266,1.30748271942139,1.0,10.2857142857143,8.18685150146484,0.571428571428571,10.2857141494751,11.9989995956421
+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%29,9.47722816467285,0.0,47.9925193786621,0.0,7.0693,0.416666656732559,0.0,2.0,0.434786379337311,31.97438621521,10.0,-0.0123328743502498,6.05255746841431,0.143186122179031,0.483413755893707,0.315474957227707,0.182125136256218,24.0,0.0,0.791000008583069,1.63237142562866,99.3236923217773,18.2975156226185,3.57077932357788,1.0,11.52,18.2975158691406,0.236363636363636,11.5200004577637,11.9989995956421
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,0.0,2.0,0.0,2.3836,0.0,0.0,0.0,0.665242314338684,78.91943359375,0.0,-0.00328892027027905,6.09799766540527,0.0,0.0,0.102133847773075,0.0,0.0,0.0,3.0550000667572,0.0,19.6369514465332,3.2,0.703384160995483,1.0,3.0,3.20000004768372,0.4,3.0,11.9988794326782
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,0.0,0.0,0.0,0.1902,0.0833333358168602,2.30940103530884,2.0,0.291933476924896,16.0168724060059,6.0,-0.100789979100227,3.22278666496277,0.0500000007450581,0.117851130664349,0.1746636480093,0.0447213612496853,0.0,1.0,-0.017000000923872,0.0,9.46347427368164,4.0,0.715124428272247,1.0,2.28571428571429,4.0,0.2,2.28571438789368,11.9989995956421
+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,14.3172817230225,0.0,16.0331611633301,0.0,1.8732,0.17311979830265,0.0,0.0,0.456344544887543,15.9979286193848,4.0,-0.104478187859058,5.49807024002075,0.0637375190854073,0.462436646223068,0.252414166927338,0.116054050624371,10.0,0.0,0.206000000238419,0.533291578292847,38.8624114990234,4.83555555555556,3.78351046492753e-06,0.0,1.98347107438017,4.83555555343628,0.0,1.98347103595734,11.8999996185303
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,1.0994,0.0,0.0,0.0,0.407641172409058,19.0001316070557,0.0,0.0,2.7268283367157,0.0,0.0,0.116314359009266,0.0,0.0,0.0,1.08800005912781,0.0,0.0,2.0,4.45256942427363e-10,0.0,0.0,2.0,0.0,0.0,11.9978256225586
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0,0.0,2.37841415405273,0.079056940972805,0.6902,0.201184466481209,0.0,1.0,0.325116664171219,16.0059261322021,2.0,-0.0361551567912102,4.43168687820435,0.0779184103012085,0.16666667163372,0.284700840711594,0.0509087592363358,0.0,1.0,0.282999992370605,0.117851130664349,3.33209204673767,2.52,0.284037590026855,2.0,1.25,2.51999998092651,0.125,1.25,11.9886980056763
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.88988161087036,0.0,5.24148273468018,0.0883883461356163,2.585,0.315641134977341,0.0,0.0,0.436210960149765,31.9733581542969,3.0,-0.00359984207898378,7.1883978843689,0.248425260186195,0.398271471261978,0.147934168577194,0.27322855591774,6.0,1.0,1.20200002193451,0.0833333358168602,11.1755409240723,2.56,0.407186955213547,0.0,1.2409972299169,2.55999994277954,0.0,1.24099719524384,11.9985752105713
+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%2C1-6H2,0.75,1.5,6.15591335296631,0.0,4.6829,0.0,0.0,0.0,0.546764373779297,34.9739608764648,4.0,0.154575809836388,4.36599159240723,0.0,0.0,0.455063730478287,0.0,0.0,0.0,4.01100015640259,0.0,98.7882614135742,10.6875,1.51614809036255,3.0,7.55555555555556,10.6875,0.631578947368421,7.55555534362793,11.9985370635986
+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%2C1-3H3,1.60789358615875,2.3459746837616,14.6694717407227,0.0,7.06610000000001,0.0,0.0,0.0,0.19054539501667,15.9999551773071,6.0,0.157544001936913,4.43016862869263,0.0,0.0,0.263991564512253,0.0,0.0,0.0,9.63399982452393,0.0,41.423755645752,25.1036734693878,1.17554044723511,19.0,23.5102040816327,25.1036739349365,0.8125,23.5102043151855,11.8900003433228
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,1.53261888027191,0.0,14.3116302490234,0.0,2.4418,0.16666667163372,0.0,0.0,0.337637603282928,14.0040874481201,2.0,0.00160848628729582,5.58554124832153,0.0555555559694767,0.284517794847488,0.0998508855700493,0.0713587254285812,10.0,0.0,0.924000024795532,0.0,12.3323707580566,5.36507936507936,1.22984099388123,1.0,3.5,5.36507940292358,0.125,3.5,11.8500003814697
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,0.0,1.31037068367004,0.0,0.5366,0.0,1.0,1.0,0.358593553304672,16.0168724060059,4.0,0.0171087086200714,3.35624957084656,0.0,0.0,0.174011617898941,0.0,1.0,0.0,0.090999998152256,0.0,10.8821125030518,5.76,0.859224319458008,1.0,5.53086419753086,5.76000022888184,0.555555555555556,5.53086423873901,11.9989995956421
+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%2C1-3H3,5.68821859359741,0.0,19.1567497253418,0.0721687823534012,4.401,0.453541606664658,0.0,0.0,0.192057088017464,15.9969301223755,3.0,-0.082124724984169,4.88134479522705,0.401619553565979,1.1479287147522,0.160987168550491,0.942852556705475,1.0,0.0,5.11899995803833,1.86344802379608,44.7670211791992,5.49728395061728,1.64716172218323,8.0,2.26420138115393,5.49728393554688,0.0,2.26420140266418,11.8900003433228
+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%29,6.06963872909546,0.0,10.0409135818481,0.0,1.7543,0.136082768440247,0.0,0.0,0.401718527078629,34.9688529968262,5.0,-0.148052766919136,4.30402994155884,0.0535190440714359,0.348461717367172,0.269032299518585,0.141539007425308,4.0,1.0,1.17999994754791,0.232307806611061,42.5695838928223,8.02222222222222,1.38446450233459,1.0,5.28979591836735,8.0222225189209,0.181818181818182,5.28979587554932,11.8900003433228
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.333333343267441,0.0,7.16293048858643,0.0,3.1256,0.20412415266037,0.0,0.0,0.390579998493195,14.0040864944458,2.0,-0.00110895384568721,6.54538106918335,0.0641500279307365,0.144337564706802,0.098812185227871,0.0320750139653683,12.0,0.0,2.37599992752075,0.0,10.9971113204956,5.77777777777778,1.45728206634521,0.0,3.59183673469388,5.77777767181396,0.2,3.59183669090271,11.8500003814697
+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%2C1H3,5.29611921310425,0.0,16.0852966308594,0.0279508493840694,3.3966,0.378179311752319,0.0,0.0,0.292746007442474,14.0040884017944,2.0,0.00149461149703711,5.90457057952881,0.136147990822792,0.731359124183655,0.148732721805573,0.220315843820572,10.0,1.0,2.05100011825562,0.277777791023254,23.6647415161133,4.3491124260355,0.415556818246841,0.0,1.76454293628809,4.34911251068115,0.0555555555555556,1.76454293727875,11.8500003814697
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,0.102062076330185,0.7968,0.0,0.0,0.0,0.169517010450363,15.9974174499512,1.0,0.0,4.99268484115601,0.0,0.0,0.0694901272654533,0.0,0.0,1.0,0.526000022888184,0.0,0.0,1.44,0.483428418636322,2.0,0.64,1.44000005722046,0.0,0.639999985694885,11.9969358444214
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,0.0,0.0,0.0,0.8564,0.0,0.0,0.0,0.426865786314011,16.0009727478027,2.0,-0.00618324382230639,3.64514303207397,0.0,0.0,0.0393531024456024,0.0,1.0,0.0,0.428000003099442,0.0,0.0,2.25,0.2617007791996,0.0,4.0,2.25,0.0,4.0,11.9989995956421
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,0.0,0.0,0.0,-1.0143,0.0,0.0,0.0,0.419749796390533,,0.0,0.0252034142613411,,0.0,0.0,,0.0,0.0,0.0,-0.968999981880188,0.0,0.0,2.25,0.410506784915924,0.0,4.0,2.25,0.25,4.0,
+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%29,0.0,0.0,2.0800838470459,0.0,2.484,0.0,1.41421353816986,1.0,0.224445521831512,16.0168743133545,5.0,-0.123417653143406,3.45978689193726,0.0,0.0,0.236313298344612,0.0,0.0,0.0,2.3529999256134,0.117851130664349,17.3213233947754,9.55102040816327,1.06674015522003,4.0,7.04,9.55102062225342,0.615384615384615,7.03999996185303,11.9989995956421
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,1.65096366405487,0.0,5.85380077362061,0.0,1.4058,0.0680413842201233,0.0,0.0,0.540097057819366,15.996922492981,2.0,0.00350089464336634,3.57342195510864,0.0240562614053488,0.175366476178169,0.256013810634613,0.0354054644703865,6.0,0.0,1.11899995803833,0.333333343267441,10.3528184890747,3.6,0.00720698293298483,0.0,2.21453287197232,3.59999990463257,0.0909090909090909,2.21453285217285,11.8500003814697
+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%2C1H3,13.8563365936279,0.0,15.9953508377075,0.0,3.2018,0.175925925374031,0.0,0.0,0.457701236009598,15.9979314804077,2.0,-0.0187786258757114,4.09287118911743,0.0642361119389534,0.422030478715897,0.228846684098244,0.12639494240284,9.0,0.0,3.65100002288818,0.627484321594238,45.0296783447266,5.65289256198347,0.362827092409134,0.0,2.390625,5.65289258956909,0.0454545454545455,2.390625,11.8500003814697
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.53261888027191,0.0,12.3619976043701,0.0,2.7646,0.16666667163372,0.0,0.0,0.411352932453156,31.9720726013184,4.0,0.00279146619141102,5.74297857284546,0.0555555559694767,0.25,0.206726923584938,0.0802477896213531,12.0,0.0,-0.99099999666214,0.622008442878723,26.3286762237549,5.32544378698225,1.89406549930573,0.0,3.0625,5.32544374465942,0.111111111111111,3.0625,11.8500003814697
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,0.0,0.0,0.7772,0.0,0.0,0.0,0.249161750078201,15.9979419708252,1.0,0.0,4.57643604278564,0.0,0.0,0.0826524198055267,0.0,0.0,0.0,0.800999999046326,0.0,0.0,1.0,0.817429065704346,0.0,0.0,1.0,0.0,,11.9964618682861
+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%29,2.52506470680237,0.666666686534882,3.69772696495056,0.122409038245678,1.6421,0.321975260972977,0.365148365497589,0.0,0.573525965213776,31.9720726013184,4.0,0.171102777123451,3.43675518035889,0.123244717717171,0.435857951641083,0.277925908565521,0.120738692581654,3.0,2.0,1.38399994373322,0.25,20.3844223022461,4.24489795918367,0.539150178432465,0.0,2.34319526627219,4.24489784240723,0.133333333333333,2.34319519996643,11.9989995956421
+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%29,11.2252759933472,0.428571432828903,21.5080966949463,0.0372678004205227,2.5926,0.38864454627037,0.0,1.0,0.426429718732834,34.9688529968262,5.0,-0.00458543980494142,4.19433736801147,0.177121207118034,0.748911738395691,0.259658724069595,0.298699021339417,10.0,1.0,1.4539999961853,0.459564566612244,47.6015815734863,8.34714003944773,1.01182842254639,2.0,4.13527945888216,8.34714031219482,0.185185185185185,4.13527965545654,11.8500003814697
+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%2C1-2H3,4.50854015350342,0.0,15.8385400772095,0.0,3.0586,0.136082768440247,0.0,0.0,0.325517416000366,14.0040893554688,2.0,-0.00644512753933668,5.90482807159424,0.0481125228106976,0.368390560150146,0.107152797281742,0.109910994768143,8.0,0.0,1.28600001335144,0.333333343267441,16.3323707580566,5.76,1.19142019748688,1.0,3.48444444444444,5.76000022888184,0.111111111111111,3.48444437980652,11.8500003814697
+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%29,3.83851146697998,0.100000001490116,15.060097694397,0.0340206921100616,2.3136,0.293633610010147,0.0,0.0,0.252751559019089,31.9720726013184,6.0,-0.0776382759213448,5.59582328796387,0.0920459628105164,0.5838942527771,0.150195389986038,0.169249266386032,7.0,3.0,0.456000000238419,0.550863802433014,41.2761383056641,11.0394808004327,2.03210115432739,1.0,7.5712,11.0394811630249,0.258064516129032,7.57119989395142,11.9961462020874
+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%29,7.79327058792114,0.0,10.8581981658936,0.0416666679084301,2.4371,0.350916475057602,0.0,0.0,0.316425800323486,14.0050926208496,1.0,-0.0541762560606003,5.6653847694397,0.163430035114288,0.691662490367889,0.0990799516439438,0.286269396543503,5.0,2.0,0.953999996185303,0.247525274753571,21.7170867919922,3.7856,1.16906809806824,3.0,1.64571428571429,3.78559994697571,0.0,1.6457142829895,11.8999996185303
+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%2C1-4H3,3.34162521362305,0.0,15.6241292953491,0.0,3.2348,0.16666667163372,0.0,2.0,0.274470686912537,14.0095205307007,3.0,0.0107605876401067,6.01162242889404,0.0555555559694767,0.19245009124279,0.0691192895174026,0.0526229776442051,11.0,0.0,2.47399997711182,0.52578341960907,24.9971122741699,7.31985731272295,1.29934942722321,0.0,4.25,7.31985712051392,0.19047619047619,4.25,11.9933195114136
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,0.0,1.0,0.0,0.1886,0.0,1.0,1.0,0.314561277627945,16.0168704986572,4.0,0.0175745915621519,3.08642506599426,0.0,0.0,0.173635452985764,0.0,1.0,0.0,-0.628000020980835,0.0,6.38383531570435,3.9375,0.888539016246796,0.0,5.0,3.9375,0.428571428571429,5.0,11.9989995956421
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,3.53277564048767,0.0,5.11154460906982,0.0,2.194,0.0555555559694767,0.0,0.0,0.21108216047287,14.0030784606934,1.0,-0.00885003712028265,6.11449337005615,0.020833333954215,0.222222223877907,0.106902748346329,0.0745281279087067,3.0,0.0,1.28900003433228,0.272165536880493,7.16618537902832,2.93877551020408,0.212383285164833,0.0,1.75,2.93877553939819,0.0,1.75,11.8500003814697
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,0.5,0.0441941730678082,-0.7827,0.144337564706802,0.0,0.0,0.321297466754913,14.1031160354614,2.0,-0.0119623141363263,4.82612133026123,0.0220970865339041,0.0,0.159928798675537,0.0,0.0,1.0,0.347000002861023,0.0,0.0,1.63265306122449,0.238547280430794,0.0,0.979591836734694,1.63265311717987,0.0,0.979591846466064,11.9989995956421
+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%2C7H2,5.14592981338501,0.0,17.1613941192627,0.0441941730678082,3.6892,0.37359693646431,0.0,0.0,0.467419594526291,15.995922088623,0.0,-0.00601186463609338,3.68860149383545,0.153896108269691,0.619346439838409,0.250080108642578,0.218667790293694,8.0,0.0,5.86100006103516,0.358304977416992,20.660737991333,4.3491124260355,0.0631970167160034,1.0,1.96604938271605,4.34911251068115,0.0555555555555556,1.96604943275452,11.8500003814697
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,2.5529,0.0,0.0,0.0,0.84728217124939,34.9720077514648,0.0,0.0,6.91758489608765,0.0,0.0,0.399312883615494,0.0,0.0,0.0,2.86400008201599,0.0,0.0,1.0,0.813429832458496,0.0,0.0,1.0,0.0,,11.999472618103
+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%29,0.5,1.61098504066467,2.94168281555176,0.0288675129413605,1.6086,0.219821989536285,0.81649661064148,0.0,0.458486378192902,,6.0,0.208081766963005,,0.0621898733079433,0.322104275226593,,0.0674257501959801,0.0,1.0,-1.21200001239777,0.287863373756409,23.6017208099365,5.55765595463138,1.19017815589905,0.0,4.42361111111111,5.55765581130981,0.3125,4.42361116409302,
+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%2C1-3H3,1.48674774169922,0.0,11.0019655227661,0.0,4.4764,0.16666667163372,0.365148365497589,1.0,0.350150495767593,14.0095186233521,3.0,-0.00216462020762265,5.97079133987427,0.0555555559694767,0.249296993017197,0.0874139219522476,0.0650455802679062,11.0,0.0,3.51500010490417,0.16666667163372,18.3294811248779,6.9632,0.150499358773232,0.0,4.56599286563615,6.96320009231567,0.157894736842105,4.56599283218384,11.9933423995972
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.65096366405487,0.0,5.85380077362061,0.0,2.8578,0.0680413842201233,0.0,,0.609168946743011,16.0169982910156,0.0,-0.00685753207653761,3.59882807731628,0.0240562614053488,0.146608799695969,0.175847336649895,0.0455728359520435,5.0,0.0,2.68199992179871,0.398974478244781,18.0132789611816,4.48148148148148,0.168770268559456,0.0,2.72108843537415,4.48148155212402,0.153846153846154,2.72108840942383,11.9989995956421
+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%2C1-3H3,2.94168281555176,0.0,10.3251247406006,0.0,0.279800000000001,0.0680413842201233,0.0,0.0,0.260613620281219,15.9987077713013,3.0,0.0168394390493631,4.50109481811523,0.0240562614053488,0.155437618494034,0.0966725125908852,0.0416575223207474,4.0,0.0,0.46900001168251,0.235702261328697,21.0993919372559,6.25,1.290118932724,1.0,5.0176,6.25,0.294117647058824,5.01760005950928,11.9962062835693
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,0.0,2.0,0.0,0.624,0.0,0.0,0.0,0.36253747344017,34.9693794250488,1.0,0.0275864638388157,4.68374300003052,0.0,0.0,0.119368709623814,0.0,0.0,1.0,0.611999988555908,0.0,0.0,1.0,0.487029552459717,1.0,0.326530612244898,1.0,0.2,0.639999985694885,11.9986352920532
+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%29,0.0,4.41647577285767,0.0,0.182574182748795,2.05439999999999,0.420313686132431,2.99563217163086,6.0,,16.010555267334,28.0,1.33364951610565,5.48221683502197,0.252492874860764,0.987238585948944,0.281885534524918,0.409390330314636,1.0,5.0,1.51999998092651,3.13955426216125,244.418197631836,33.2376543209877,,21.0,17.3600968847432,33.2376556396484,0.0833333333333333,17.3600959777832,11.9960718154907
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,2.0,0.0,1.9749,0.0,0.0,0.0,0.348727017641068,16.0168704986572,0.0,-0.0154998060315847,3.46347570419312,0.0,0.0,0.170788168907166,0.0,0.0,0.0,1.442999958992,0.16666667163372,6.32836771011353,3.9375,0.849551916122437,3.0,2.8125,3.9375,0.428571428571429,2.8125,11.9989995956421
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,0.5,1.0,0.0,1.3404,0.0,0.0,0.0,0.318513929843903,16.0168704986572,1.0,-0.0186936315149069,2.50732326507568,0.0,0.0,0.229499146342278,0.0,0.0,0.0,1.92999994754791,0.0,3.66446256637573,4.16666666666667,0.503792464733124,0.0,6.0,4.16666650772095,0.5,6.0,11.9989995956421
+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%2C1-2H3,0.793700516223907,0.0,10.000599861145,0.0,3.5816,0.16666667163372,0.80820620059967,1.0,0.29264622926712,15.9949207305908,4.0,-0.0683171004056931,4.17220067977905,0.0758903026580811,0.249296993017197,0.138562694191933,0.0660036280751228,9.0,1.0,3.03699994087219,0.0833333358168602,22.6891918182373,8.44444444444444,0.568074822425842,0.0,5.05785123966942,8.44444465637207,0.238095238095238,5.05785131454468,11.8999996185303
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,1.65096366405487,0.5,8.44211196899414,0.0,1.793,0.151374712586403,0.0,0.0,0.34992054104805,15.9977855682373,2.0,-0.0294161457568407,4.12385606765747,0.0532932952046394,0.282117545604706,0.266850382089615,0.0708615332841873,5.0,1.0,0.76800000667572,0.0833333358168602,8.99627590179443,3.1640625,0.225014179944992,2.0,1.6,3.1640625,0.0,1.60000002384186,11.9967565536499
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,9.1254653930664,0.0,0.0,0.0,4.6592,0.0370370373129845,0.0,,0.823987007141113,34.9729766845703,1.0,-0.0553342513740063,6.18343162536621,0.015625,0.222222223877907,0.171827271580696,0.0955731347203255,6.0,0.0,3.61999988555908,0.666666686534882,58.8057632446289,3.39506172839506,4.78273811665986e-08,0.0,1.5625,3.3950617313385,0.0,1.5625,11.9985628128052
+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,13.0823335647583,0.0,31.8787746429443,0.0,5.7372,0.307846754789352,0.0,0.0,0.480871766805649,12.1502704620361,0.0,0.0,7.21006488800049,0.111542902886868,0.675262272357941,0.148047715425491,0.208587795495987,12.0,0.0,5.95599985122681,0.372661560773849,35.0,4.75,3.38661266141571e-07,0.0,1.82082644628099,4.75,0.0,1.82082641124725,11.8500003814697
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,1.5,0.0,0.0,0.0,2.4257,0.0555555559694767,1.0,1.0,0.329079359769821,31.9733581542969,5.0,-0.0600733235478401,4.00485706329346,0.129099443554878,0.205950379371643,0.0962210297584534,0.445033371448517,0.0,1.0,1.8289999961853,0.19245009124279,20.4489231109619,3.6,1.25790917873383,0.0,1.97530864197531,3.59999990463257,0.0909090909090909,1.9753086566925,11.9985847473145
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,1.31037068367004,0.0,7.06555128097534,0.0,3.3089,0.0833333358168602,0.0,0.0,0.161540284752846,12.1101551055908,0.0,0.001416519517079,6.18956470489502,0.0589255653321743,0.131445854902267,0.0513339079916477,0.0883883461356163,1.0,0.0,3.72900009155273,0.16666667163372,6.0,3.40828402366864,1.27132439613342,3.0,2.28571428571429,3.40828394889832,0.1,2.28571438789368,11.8900003433228
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,0.0,0.0,0.0,4.1304,0.0,1.0,1.0,0.0995438173413277,16.0168190002441,3.0,-0.0256960652768612,3.14548277854919,0.0,0.0,0.173600748181343,0.0,0.0,0.0,5.05800008773804,0.0,11.6644620895386,12.0714285714286,0.88408100605011,9.0,11.9289940828402,12.0714282989502,0.785714285714286,11.928994178772,11.9989995956421
+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%29,10.6923065185547,0.0,18.0072765350342,0.0,3.6541,0.181443691253662,0.0,0.0,0.498519420623779,31.9730739593506,9.0,-0.146365493535995,6.09752416610718,0.0661547183990479,0.469878643751144,0.299098193645477,0.158829405903816,12.0,0.0,-0.305999994277954,1.17462301254272,63.9806175231934,8.859375,0.890061438083649,0.0,5.43751795461074,8.859375,0.129032258064516,5.43751811981201,11.8500003814697
+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%2C1-4H3,6.5189266204834,2.92363142967224,12.1310176849365,0.142258897423744,0.372800000000001,0.457630306482315,0.0,1.0,0.271192967891693,16.006893157959,7.0,0.249525681138039,5.12828254699707,0.182282716035843,0.705784499645233,0.297695606946945,0.24728998541832,2.0,3.0,0.0799999982118607,1.42416501045227,60.2984199523926,8.02469135802469,1.61740791797638,4.0,4.02472453641494,8.02469158172607,0.0,4.30221223831177,11.9884271621704
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,2.38110160827637,0.0,2.4902,0.0,0.0,0.0,0.285243034362793,16.0168704986572,0.0,-0.0075646466575563,3.63411474227905,0.0,0.0,0.190624639391899,0.0,2.0,0.0,2.0699999332428,0.16666667163372,8.494553565979,4.83950617283951,0.630503296852112,2.0,3.55555555555556,4.83950614929199,0.375,3.55555558204651,11.9989995956421
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,9.1254653930664,0.0,0.0,0.0,4.9622,0.0370370373129845,0.0,0.0,0.709831357002258,34.9729766845703,1.0,-0.00238782679662108,5.45521450042725,0.015625,0.211374327540398,0.172318279743195,0.0949643030762672,6.0,0.0,3.94099998474121,0.601579308509827,66.7092361450195,4.02216066481994,0.207772135734558,0.0,1.77514792899408,4.02216053009033,0.0769230769230769,1.77514791488647,11.9985513687134
+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%2C1-6H2,0.5,1.5,5.5027928352356,0.0,5.6195,0.0,0.0,0.0,0.585301399230957,78.9233703613281,4.0,-0.225339785218239,4.27224493026733,0.0,0.0,0.454091250896454,0.0,0.0,0.0,5.55000019073486,0.0,100.779823303223,10.6875,1.33530139923096,3.0,9.5625,10.6875,0.631578947368421,9.5625,11.9988422393799
+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%29,0.5,0.0,1.70914804935455,0.144337564706802,1.3647,0.201184466481209,0.0,0.0,0.307574391365051,31.9720706939697,5.0,0.104608587920666,4.01960706710815,0.216506347060204,0.142258897423744,0.163906037807465,0.104443646967411,0.0,1.0,1.39199995994568,0.0,8.66661834716797,4.0,0.899166882038116,1.0,2.6508875739645,4.0,0.2,2.65088748931885,11.9964008331299
+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%2C1-2H3,5.02609777450562,0.0,19.4902648925781,0.0721687823534012,3.8792,0.428855359554291,0.0,0.0,0.215203508734703,16.0060291290283,2.0,0.00141182879451662,5.22660779953003,0.327493518590927,0.974374115467072,0.223419904708862,0.701946496963501,2.0,0.0,3.03500008583069,1.08504247665405,35.328369140625,4.74687705456936,1.45172691345215,9.0,1.92627824019025,4.74687719345093,0.0,1.92627823352814,11.9884271621704
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,1.65096366405487,0.0,5.85380077362061,0.0,1.1594,0.0680413842201233,0.0,0.0,0.26639387011528,14.0092802047729,2.0,-0.0151079334318638,5.62202215194702,0.0240562614053488,0.20412415266037,0.0511917434632778,0.0518340393900871,5.0,0.0,0.0130000002682209,0.16666667163372,4.69235849380493,2.72222222222222,0.0972991585731506,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.9935121536255
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,0.0,0.0,0.0332,0.125,0.0,0.0,0.182889580726624,15.9977836608887,2.0,0.181732878088951,5.14009809494019,0.0416666679084301,0.0,0.0921870470046997,0.0,0.0,1.0,-0.379999995231628,0.0,0.0,2.22222222222222,0.60224449634552,0.0,1.33333333333333,2.22222232818604,0.0,1.33333337306976,11.9969358444214
+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%29,2.66940569877625,0.0,14.960919380188,0.0,4.1006,0.16666667163372,0.0,0.0,0.385465443134308,18.998405456543,2.0,-0.00164225057233125,4.0443320274353,0.0555555559694767,0.23848395049572,0.137534394860268,0.0506993904709816,10.0,0.0,1.80499994754791,0.0833333358168602,19.4121551513672,6.25,0.721975803375244,0.0,4.0,6.25,0.111111111111111,4.0,11.8500003814697
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,3.04182171821594,0.0,1.8042,0.102062076330185,1.0,1.0,0.338604807853699,15.9949178695679,3.0,-0.0200254693627357,3.33191919326782,0.0320750139653683,0.0589255653321743,0.0992481783032417,0.0143443830311298,6.0,0.0,0.620999991893768,0.117851130664349,8.16273975372314,4.0,0.337255388498306,0.0,2.28571428571429,4.0,0.2,2.28571438789368,11.8500003814697
+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%29,1.55034387111664,0.907166600227356,5.89347696304321,0.069376029074192,0.8105,0.411866188049316,1.33748066425323,1.0,0.522581934928894,15.9989347457886,6.0,0.116700418293476,3.3716356754303,0.0809129029512405,0.523541152477264,0.34438556432724,0.0591005310416222,3.0,2.0,0.880999982357025,0.284517794847488,20.3727874755859,5.76,0.818957149982452,0.0,3.48444444444444,5.76000022888184,0.166666666666667,3.48444437980652,11.8999996185303
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,0.0,0.0,0.0,0.622,0.70710676908493,0.0,3.0,0.160219207406044,31.9720726013184,4.0,-0.274789959192276,6.42700004577637,1.13841998577118,2.00969266891479,0.121969997882843,3.33132171630859,0.0,3.0,0.759999990463257,0.644337594509125,12.0,1.83673469387755,1.35672724246979,0.0,0.587695133149679,1.83673465251923,0.230769230769231,0.87791496515274,11.8999996185303
+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%29,3.38654565811157,0.75394743680954,3.71151256561279,0.0952579379081726,2.8374,0.287457466125488,0.504717230796814,0.0,0.541943907737732,31.9720726013184,6.0,0.153337508440018,3.45917582511902,0.0902296081185341,0.464041620492935,0.277969568967819,0.106034249067307,3.0,2.0,1.28699994087219,0.25,31.4964447021484,5.76,0.065801776945591,0.0,3.48444444444444,5.76000022888184,0.166666666666667,3.48444437980652,11.9962921142578
+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%2C17H2,2.19251728057861,0.5,12.5101585388184,0.0,3.139,0.185395404696465,0.0,0.0,0.37700891494751,15.9959239959717,3.0,-0.101462237536907,4.8484673500061,0.0598527938127518,0.203614637255669,0.295127302408218,0.0484449155628681,12.0,0.0,3.10800004005432,0.19245009124279,22.2656688690186,8.3232,0.0698003470897675,0.0,5.12,8.32320022583008,0.25,5.11999988555908,11.8500003814697
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,1.0,0.5,4.29827976226807,0.0,2.1266,0.0833333358168602,0.0,0.0,0.44476717710495,16.0169315338135,1.0,-0.027259599417448,3.60853624343872,0.0277777779847383,0.107038088142872,0.189124897122383,0.0237628296017647,6.0,0.0,2.23900008201599,0.20412415266037,14.5417680740356,4.13265306122449,0.214712738990784,0.0,2.21453287197232,4.13265323638916,0.181818181818182,2.21453285217285,11.9989995956421
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.333333343267441,0.0,5.65685415267944,0.0,1.9433,0.0833333358168602,1.0,1.0,0.438044458627701,18.998405456543,3.0,-0.023359015583992,3.33049559593201,0.0277777779847383,0.131445854902267,0.123638525605202,0.0229216124862432,6.0,0.0,0.526000022888184,0.117851130664349,9.7445249557495,4.13265306122449,0.0886262655258179,0.0,2.5,4.13265323638916,0.181818181818182,2.5,11.8500003814697
+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%29,22.3068714141846,0.0,38.9521408081055,0.0,5.75040000000001,0.368499606847763,0.0,0.0,0.582355678081512,31.9753112792969,20.0,-0.176460549235344,6.27501201629639,0.133306607604027,0.840221405029297,0.315759271383286,0.261664479970932,26.0,0.0,-2.98799991607666,2.30637145042419,149.746063232422,17.40234375,0.702939689159393,0.0,10.3834990593926,17.40234375,0.147540983606557,10.3834991455078,11.9989995956421
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,0.0,0.0,0.0,-0.1903,0.0,0.0,0.0,0.427677810192108,31.972677230835,3.0,0.0,5.29424524307251,0.0,0.0,0.169874057173729,0.0,0.0,0.0,0.0670000016689301,0.0,0.0,1.33333333333333,0.0121743176132441,0.0,0.0,1.33333337306976,0.0,,11.9993934631348
+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%29,21.7924346923828,1.20855021476746,28.9527835845947,0.150193259119987,4.06100000000001,0.824619114398956,1.01408660411835,2.0,0.324302464723587,78.9183349609375,8.0,0.133059337735176,5.73564863204956,0.379350036382675,1.92423570156097,0.285049259662628,0.698858499526978,7.0,5.0,3.38199996948242,1.82215714454651,128.101608276367,11.3126101586284,2.71226978302002,6.0,4.74542758279783,11.3126106262207,0.102040816326531,4.74542760848999,11.9942388534546
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,1.65096366405487,0.666666686534882,5.8319354057312,0.125307783484459,2.8345,0.219416096806526,0.200000002980232,0.0,0.477977842092514,31.9720726013184,3.0,0.140568628907204,3.41803908348083,0.0778684094548225,0.389442652463913,0.277896583080292,0.0824442580342293,3.0,2.0,1.74300003051758,0.25,19.3852005004883,4.02216066481994,0.9606574177742,1.0,2.08333333333333,4.02216053009033,0.142857142857143,2.08333325386047,11.9885187149048
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.5,0.0,1.41421353816986,0.0353553406894207,-0.5666,0.260491460561752,1.41421353816986,1.0,0.482072830200195,16.0061416625977,6.0,-0.225979670882225,3.16333985328674,0.0460565350949764,0.300349175930023,0.413482546806335,0.0264359842985868,0.0,1.0,-0.976999998092651,0.117851130664349,7.98796224594116,2.72222222222222,0.133654549717903,0.0,1.46938775510204,2.72222232818604,0.111111111111111,1.4693877696991,11.9888429641724
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,0.0,0.0,0.0,1.8718,0.0,1.0,1.0,0.138475462794304,15.9949178695679,3.0,-0.0211227033287287,3.34996628761292,0.0,0.0,0.097317636013031,0.0,0.0,1.0,1.74500000476837,0.0,9.16273975372314,4.7603305785124,1.20506715774536,5.0,3.11111111111111,4.76033067703247,0.1,3.11111116409302,11.8999996185303
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.0,0.0,1.5182,0.0,0.0,0.0,0.694538116455078,19.0020332336426,0.0,0.112854935228825,2.44442057609558,0.0,0.0,0.436948537826538,0.0,0.0,0.0,2.26300001144409,0.0,0.0,1.63265306122449,0.490078747272491,0.0,5.33333333333333,1.63265311717987,0.2,5.33333349227905,11.9978256225586
+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%2C1-2H3,2.779865026474,0.0,15.9827899932861,0.0,3.4564,0.151374712586403,0.0,0.0,0.227620288729668,15.9959239959717,3.0,-0.00545046851038933,4.87375020980835,0.0518340393900871,0.286596477031708,0.102096647024155,0.0656057596206665,12.0,0.0,2.06800007820129,0.0833333358168602,21.4945526123047,7.69526627218935,1.793177485466,0.0,4.5,7.69526624679565,0.2,4.5,11.8500003814697
+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%2C1H3,13.8563365936279,0.0,15.9953508377075,0.0,2.3526,0.175925925374031,0.0,0.0,0.40111842751503,15.9959230422974,3.0,-0.0419346615672112,5.59734344482422,0.0642361119389534,0.445511013269424,0.19644983112812,0.129106134176254,9.0,0.0,0.479000002145767,0.601001560688019,34.3729400634766,4.83555555555556,0.20234315097332,0.0,1.98347107438017,4.83555555343628,0.0,1.98347103595734,11.9933423995972
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,2.52506470680237,0.0,13.6529321670532,0.0,4.6604,0.16666667163372,0.0,0.0,0.613397419452667,34.970157623291,0.0,-2.13390758290188e-05,6.30665922164917,0.0555555559694767,0.262891709804535,0.121443696320057,0.0907718539237976,10.0,0.0,2.96199989318848,0.0833333358168602,21.8069496154785,4.68,1.24512689581024e-05,0.0,2.75,4.67999982833862,0.0666666666666667,2.75,11.9985237121582
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,0.0,1.0,0.0,0.8747,0.0,0.0,1.0,0.171168550848961,16.0059261322021,2.0,-0.0183780789375305,4.32838153839111,0.0,0.0,0.278118669986725,0.0,0.0,0.0,0.698000013828278,0.16666667163372,5.66418409347534,3.9375,0.823475539684296,0.0,2.8125,3.9375,0.428571428571429,2.8125,11.9886980056763
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,0.0,0.0,0.257,0.0,0.0,0.0,0.297832548618317,16.0060234069824,2.0,-0.0898998230695724,3.27396249771118,0.0,0.0,0.228288814425468,0.0,1.0,0.0,-0.0439999997615814,0.0,1.77446901798248,4.0,9.51264489401638e-09,0.0,4.0,4.0,0.25,4.0,11.9888439178467
+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%2C6H2,1.0,0.0,6.88320255279541,0.0912870913743973,1.8378,0.253436774015427,1.0,1.0,0.248340055346489,15.9949188232422,4.0,-0.054858572781086,3.50734829902649,0.111313574016094,0.286596477031708,0.0949476137757301,0.10412809252739,2.0,2.0,0.165000006556511,0.136082768440247,16.0210056304932,4.48148148148148,1.04766643047333,3.0,2.08333333333333,4.48148155212402,0.142857142857143,2.08333325386047,11.9884614944458
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,-0.1611,0.0,2.37841415405273,1.0,0.473658055067062,16.0169334411621,5.0,-0.145895257592201,3.15979909896851,0.0,0.0,0.237160116434097,0.0,0.0,0.0,-0.790000021457672,0.16666667163372,11.8469696044922,4.7603305785124,0.949711680412292,0.0,4.48,4.76033067703247,0.444444444444444,4.48000001907349,11.9989995956421
+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%29,2.80396580696106,0.0,8.9062271118164,0.0430331490933895,1.2951,0.37359693646431,1.0,1.0,0.149986207485199,14.0089263916016,3.0,-0.0481136068701744,5.55966711044312,0.219020053744316,0.648104131221771,0.109640255570412,0.315344512462616,0.0,3.0,0.861999988555908,0.191638320684433,16.3570995330811,3.53875236294896,0.877125680446625,6.0,1.546875,3.53875231742859,0.0,1.546875,11.9944229125977
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.333333343267441,0.0,5.65685415267944,0.0,1.9222,0.0833333358168602,0.0,,0.416303128004074,34.9688529968262,1.0,-0.0010634494246915,5.52943229675293,0.0277777779847383,0.16666667163372,0.111129604279995,0.0475345477461815,6.0,0.0,0.901000022888184,0.0,4.11792278289795,2.52,0.00871196575462818,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.8500003814697
+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%2C1-3H3,6.53404712677002,0.0,29.4478054046631,0.0,4.579,0.287457466125488,0.0,1.0,0.239439532160759,15.9949216842651,1.0,0.134300261735916,5.54172658920288,0.0919278040528297,0.22488921880722,0.0761179253458977,0.0573041327297688,15.0,0.0,6.34200000762939,0.224513411521912,44.1624603271484,12.0,1.76222217082977,1.0,6.76,12.0,0.266666666666667,6.76000022888184,11.9932527542114
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,1.31037068367004,0.0,7.06555128097534,0.0,0.4815,0.0833333358168602,0.0,0.0,0.548040986061096,16.016996383667,2.0,0.0082709826529026,3.52197456359863,0.0277777779847383,0.096225045621395,0.266848087310791,0.0263114888221025,5.0,0.0,1.91999995708466,0.333333343267441,12.8229207992554,4.296875,1.5642288417439e-05,0.0,2.77777777777778,4.296875,0.166666666666667,2.77777767181396,11.9989995956421
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,0.0,1.0,0.0,0.7077,0.0,0.0,0.0,0.426812797784805,15.9979419708252,2.0,-0.00116690469440073,4.28852653503418,0.0,0.0,0.179498732089996,0.0,1.0,0.0,0.617999970912933,0.0,0.0,2.25,2.56277835433139e-05,0.0,4.0,2.25,0.25,4.0,11.9965486526489
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,2.14913988113403,0.0,1.4801,0.0833333358168602,1.0,1.0,0.147624477744102,16.0168170928955,3.0,-0.0169413592666388,3.34796524047852,0.0645497217774391,0.142258897423744,0.173909738659859,0.0934172347187996,0.0,1.0,1.27799999713898,0.117851130664349,6.16246128082275,3.2396694214876,0.737552106380463,4.0,1.70414201183432,3.23966932296753,0.111111111111111,1.70414197444916,11.9989995956421
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,0.0,0.0,0.0,0.7614,0.0,0.0,0.0,0.329015552997589,16.0059242248535,1.0,0.0135728493332863,3.37411117553711,0.0,0.0,0.22631847858429,0.0,2.0,0.0,0.816999971866608,0.0,1.33209192752838,4.0,0.142684757709503,0.0,4.0,4.0,0.25,4.0,11.988787651062
+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%29,5.45069169998169,0.0,13.6788063049316,0.0456435456871986,1.7829,0.283505767583847,1.88988161087036,1.0,0.256283342838287,15.9949207305908,5.0,-0.0286766160279512,4.85898208618164,0.102765679359436,0.469534516334534,0.163799896836281,0.146612524986267,5.0,2.0,1.74800002574921,0.330933094024658,35.5445671081543,7.51300728407908,1.55899429321289,2.0,3.50459707950243,7.51300716400146,0.217391304347826,3.50459718704224,11.8500003814697
+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%2C1-2H3,0.333333343267441,0.0,7.41553068161011,0.117851130664349,1.2942,0.20412415266037,0.63245552778244,2.0,0.309605836868286,31.9720726013184,3.0,0.0686743706464767,5.79819917678833,0.108178533613682,0.117851130664349,0.109193965792656,0.04837891086936,6.0,2.0,1.11800003051758,0.0833333358168602,24.8352375030518,7.55555555555556,1.33384573459625,0.0,4.89795918367347,7.55555534362793,0.315789473684211,4.89795923233032,11.9883604049683
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,0.0,0.81649661064148,0.0,0.4321,0.0,1.0,1.0,0.427709370851517,18.998405456543,5.0,-0.0157875139266253,3.18545818328857,0.0,0.0,0.233528703451157,0.0,0.0,0.0,0.479000002145767,0.16666667163372,10.5847434997559,4.83950617283951,0.520087659358978,0.0,3.55555555555556,4.83950614929199,0.5,3.55555558204651,11.9989995956421
+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,3.34162521362305,0.0,15.6241292953491,0.0,6.4955,0.16666667163372,0.0,0.0,0.628135502338409,34.9729804992676,0.0,0.012772997841239,6.19721698760986,0.0555555559694767,0.262891709804535,0.306619226932526,0.095069095492363,10.0,0.0,4.05600023269653,0.38490018248558,55.3243217468262,6.18549346016647,1.69161534309387,0.0,3.98615916955017,6.18549346923828,0.15,3.98615908622742,11.9985179901123
+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%29,1.19055080413818,0.0,7.64750289916992,0.0,-1.8507,0.136082768440247,0.872871577739716,2.0,0.425545006990433,15.9979333877563,6.0,0.321773022413254,4.39067077636719,0.0500000007450581,0.368390560150146,0.283178865909576,0.0781284347176552,0.0,2.0,-1.40199995040894,0.0,25.8980331420898,7.1358024691358,1.36022317409515,1.0,5.12,7.13580226898193,0.2,5.11999988555908,11.994402885437
+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%2C1-2H3,0.333333343267441,1.10520946979523,5.67068290710449,0.0,2.3943,0.0833333358168602,1.0,1.0,0.36912876367569,31.9720726013184,6.0,-0.00254242424853146,3.18716621398926,0.0277777779847383,0.125,0.297354847192764,0.0518641658127308,5.0,0.0,-0.549000024795532,0.348461717367172,24.6576347351074,6.80529300567108,0.879221975803375,0.0,5.0176,6.80529308319092,0.352941176470588,5.01760005950928,11.9989995956421
+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%29,10.5928373336792,0.0,16.8899765014648,0.0,3.9196,0.184249803423882,0.0,0.0,0.520677864551544,31.9735279083252,9.0,0.0686078891158104,5.8050422668457,0.0666533038020134,0.438664078712463,0.315589606761932,0.149838209152222,12.0,0.0,-0.305999994277954,1.18675184249878,68.7629470825195,8.859375,0.331658512353897,0.0,5.25777777777778,8.859375,0.129032258064516,5.25777769088745,11.9989995956421
+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%2C1-6H3,28.4149227142334,2.34948968887329,35.1200637817383,0.0416666679084301,4.3232,0.492096543312073,0.333333343267441,1.0,0.199548572301865,16.0029983520508,9.0,0.250449061393738,4.87895727157593,0.277948379516602,1.11555051803589,0.293956637382507,0.577194035053253,10.0,3.0,2.32800006866455,0.862055361270905,100.837020874023,14.6319444444444,2.98032379150391,7.0,6.43681025275899,14.6319446563721,0.204081632653061,6.43681001663208,11.8999996185303
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,2.38110160827637,0.0,8.30252838134766,0.0,2.6662,0.151374712586403,0.333333343267441,0.0,0.493363291025162,15.9959211349487,1.0,-0.031903263181448,3.77670311927795,0.0455728359520435,0.24254684150219,0.210926845669746,0.0585863515734673,7.0,1.0,2.7039999961853,0.259679704904556,18.100040435791,4.02216066481994,0.118865594267845,0.0,1.92,4.02216053009033,0.0714285714285714,1.91999995708466,11.8500003814697
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,2.38110160827637,0.0,1.31037068367004,0.0527046285569668,0.2911,0.207336157560349,3.39886260032654,3.0,0.298611283302307,16.0169353485107,9.0,-0.0859729424118996,3.36930584907532,0.102627165615559,0.325655966997147,0.244878560304642,0.118362203240395,0.0,1.0,-0.568000018596649,0.420386165380478,29.5326690673828,6.07438016528926,1.3691189289093,1.0,3.02972651605232,6.07438039779663,0.3125,3.02972650527954,11.9989995956421
+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%29,8.90736103057861,0.0,17.4995098114014,0.03125,3.5059,0.396968424320221,0.0,0.0,0.379420399665833,15.9959230422974,3.0,0.000485346652567387,4.79007482528687,0.136760577559471,0.71921294927597,0.19425031542778,0.194826200604439,9.0,0.0,1.26800000667572,0.323801517486572,27.3249225616455,5.17479191438763,0.344310343265533,0.0,2.4,5.17479181289673,0.05,2.40000009536743,11.8500003814697
+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%29,3.07406187057495,0.0,14.4929752349854,0.0,4.816,0.16666667163372,0.0,0.0,0.392829418182373,31.9720726013184,6.0,0.00239838822744787,4.76491069793701,0.0555555559694767,0.201184466481209,0.206789791584015,0.0730179771780968,12.0,0.0,-0.245000004768372,0.622008442878723,39.6570434570312,8.39273356401384,1.64150857925415,0.0,5.5,8.39273357391357,0.166666666666667,5.5,11.9961776733398
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,0.0,0.0,0.0,5.3007,0.0,1.0,1.0,0.106442339718342,16.0168190002441,3.0,-0.0256960652768612,3.14575481414795,0.0,0.0,0.173629969358444,0.0,0.0,0.0,6.7649998664856,0.0,14.6644620895386,15.0588235294118,1.02360343933105,12.0,15.0,15.0588235855103,0.823529411764706,15.0,11.9989995956421
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,0.0,0.81649661064148,0.0,-0.5451,0.0,1.0,1.0,0.380809158086777,16.0169315338135,6.0,-0.0194794684648514,3.2210738658905,0.0,0.0,0.233517661690712,0.0,0.0,0.0,-0.857999980449677,0.16666667163372,10.0438623428345,4.83950617283951,0.567327439785004,0.0,3.55555555555556,4.83950614929199,0.5,3.55555558204651,11.9989995956421
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,3.04182171821594,0.0,1.995,0.102062076330185,0.0,,0.320923089981079,12.1500682830811,0.0,-1.5397899915115e-05,5.76818132400513,0.0320750139653683,0.102062076330185,0.0899037942290306,0.0320750139653683,5.0,0.0,2.47399997711182,0.0,1.0,2.34375,0.104593388736248,0.0,1.5,2.34375,0.0,1.5,11.8500003814697
+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%2C1-4H3,7.17539262771606,2.11227893829346,14.7560434341431,0.0,1.1616,0.0,0.0,1.0,0.298738658428192,16.0066528320312,6.0,0.0978848561644554,5.13697290420532,0.0,0.0,0.294287651777267,0.0,3.0,2.0,1.02699995040894,1.18995404243469,56.3021469116211,9.46745562130178,1.94008803367615,3.0,5.51770095793419,9.46745586395264,0.0,5.51770114898682,11.9884271621704
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,0.0,0.0,,0.7317,,1.0,0.0,0.246300488710403,15.9949159622192,2.0,0.00920144189149141,3.32837200164795,,,0.125091403722763,,0.0,0.0,0.23199999332428,,0.0,2.25,0.28780397772789,0.0,4.0,2.25,0.0,4.0,11.9938325881958
+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%29,0.685006737709045,0.0,10.6466913223267,0.0,2.0432,0.0833333358168602,0.0,1.0,0.432191401720047,34.970157623291,3.0,0.125722497701645,3.77535319328308,0.0277777779847383,0.107038088142872,0.258930623531342,0.0320644564926624,5.0,0.0,3.21099996566772,0.0833333358168602,30.6373195648193,9.8336483931947,0.773686528205872,3.0,6.81656804733728,9.83364868164062,0.473684210526316,6.81656789779663,11.9985179901123
+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%29,2.67269611358643,0.0,5.61932992935181,0.0684653222560883,2.455,0.287457466125488,1.5,1.0,0.433631271123886,31.9720726013184,7.0,-0.151890367269516,3.32342195510864,0.137453347444534,0.397697448730469,0.259288936853409,0.165573254227638,4.0,1.0,1.67499995231628,0.25,25.2457790374756,5.55765595463138,0.389075338840485,0.0,3.02972651605232,5.55765581130981,0.176470588235294,3.02972650527954,11.9962682723999
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0,0.0,1.0,0.0645497217774391,0.7088,0.235702261328697,0.5,1.0,0.284387171268463,31.972677230835,3.0,-0.0210218951106071,6.20124530792236,0.151152268052101,0.117851130664349,0.14726722240448,0.0866025388240814,0.0,1.0,-0.0450000017881393,0.16666667163372,0.0,1.85185185185185,0.493934690952301,0.0,0.96,1.85185182094574,0.0,0.959999978542328,11.9985370635986
+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%29,3.14734530448914,0.5,11.1401453018188,0.0,2.7624,0.151374712586403,0.0,0.0,0.374451279640198,15.995922088623,3.0,-0.0879223123192787,4.77080821990967,0.0518340393900871,0.251375645399094,0.283342331647873,0.0675251036882401,8.0,0.0,2.29200005531311,0.136082768440247,18.9928302764893,5.36507936507936,0.842664301395416,0.0,2.76543209876543,5.36507940292358,0.125,2.76543211936951,11.8500003814697
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.65096366405487,0.447213590145111,6.89817905426025,0.0294627826660872,1.1209,0.234708055853844,0.0,0.0,0.31705766916275,15.996919631958,3.0,-0.0559304244816303,4.73680686950684,0.0580769516527653,0.330230087041855,0.215978667140007,0.058547168970108,6.0,1.0,1.14199995994568,0.0833333358168602,7.77074480056763,2.56,0.103418245911598,0.0,1.2409972299169,2.55999994277954,0.0,1.24099719524384,11.8500003814697
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,3.04182171821594,0.0,2.34,0.102062076330185,0.0,,0.511838614940643,34.9688529968262,0.0,-0.000310150673612952,5.88618183135986,0.0320750139653683,0.102062076330185,0.101906009018421,0.0363696478307247,6.0,0.0,1.60399997234344,0.0,2.95173740386963,2.34375,1.15243965481682e-08,0.0,1.5,2.34375,0.0,1.5,11.8500003814697
+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%29,2.12515473365784,0.0,5.34212827682495,0.246399641036987,1.2275,0.367851138114929,0.0,0.0,0.306292772293091,31.9742660522461,11.0,0.00632217526435852,5.40211343765259,0.284187465906143,0.308222562074661,0.14423705637455,0.277662605047226,0.0,2.0,-0.250999987125397,0.117851130664349,36.0811233520508,8.44444444444444,1.50394523143768,1.0,5.7315296566077,8.44444465637207,0.380952380952381,5.731529712677,11.9985609054565
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,1.0,0.0,2.40685200691223,0.0,-1.51,0.0,0.0,0.0,0.371608406305313,31.9720706939697,3.0,0.0223692487925291,4.083909034729,0.0,0.0,0.295259267091751,0.0,0.0,0.0,-1.49500000476837,0.235702261328697,10.4474334716797,5.76,0.864783704280853,2.0,5.53086419753086,5.76000022888184,0.555555555555556,5.53086423873901,11.9963550567627
+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%29,18.88157081604,0.0,39.8838005065918,0.0,8.5472,0.427491962909698,0.0,0.0,0.491827338933945,31.9730758666992,16.0,-0.193650022149086,5.68001699447632,0.147771224379539,0.787201344966888,0.298490583896637,0.211281001567841,30.0,0.0,1.7610000371933,1.34550678730011,117.219635009766,18.0697278911565,0.273743450641632,0.0,10.5024005486968,18.0697269439697,0.157894736842105,10.5024003982544,11.8500003814697
+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%29,1.20342600345612,0.111111111938953,11.4403142929077,0.0322748608887196,1.7483,0.417703211307526,1.4633172750473,2.0,0.20018270611763,15.9959297180176,5.0,-0.06329395622015,4.3419451713562,0.176365107297897,0.490369111299515,0.165755107998848,0.154757931828499,5.0,2.0,1.05599999427795,0.117851130664349,31.1003189086914,11.1111111111111,1.27687621116638,4.0,6.84297520661157,11.1111106872559,0.285714285714286,6.84297513961792,11.8999996185303
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,0.0,2.74635624885559,0.0,0.4597,0.20412415266037,0.0,2.0,0.288850516080856,31.973072052002,6.0,0.335050463676453,5.98605394363403,0.0912870913743973,0.131094351410866,0.148180171847343,0.0787234753370285,0.0,2.0,0.188999995589256,0.117851130664349,27.5719432830811,5.915,0.980409979820251,0.0,3.5,5.91499996185303,0.1875,3.5,11.8999996185303
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,1.0,0.0,1.7485,0.0,0.0,0.0,0.360846072435379,12.1100559234619,0.0,-7.99172357801581e-06,5.24886846542358,0.0,0.0,0.0612239465117455,0.0,1.0,0.0,2.34800004959106,0.0,0.0,2.25,0.12094546854496,0.0,4.0,2.25,0.25,4.0,11.8900003433228
+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%2C1-3H3,5.68821859359741,2.16654777526855,9.94646644592285,0.127240225672722,-0.240499999999999,0.383276641368866,0.0,1.0,0.261363714933395,16.0008010864258,6.0,-0.0446508452296257,5.16755723953247,0.225366085767746,0.594116032123566,0.296647399663925,0.301487296819687,1.0,3.0,0.0179999992251396,2.18678307533264,53.1272735595703,6.06375,1.81449615955353,3.0,2.80612244897959,6.06374979019165,0.0,2.80612254142761,11.9961776733398
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,3.30192732810974,0.0,5.65685415267944,0.0,2.194,0.0555555559694767,0.0,0.0,0.208208575844765,14.0030784606934,1.0,0.000671955232974142,5.95733261108398,0.020833333954215,0.222222223877907,0.0673320740461349,0.0745281279087067,3.0,0.0,1.5,0.333333343267441,6.33237028121948,2.93877551020408,0.211572408676147,0.0,1.75,2.93877553939819,0.0,1.75,11.8900003433228
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,0.5,0.5,0.0,0.693,0.0,0.0,0.0,0.29079258441925,16.0060234069824,2.0,-0.0115832202136517,3.58210253715515,0.0,0.0,0.336067348718643,0.0,0.0,0.0,0.694000005722046,0.0,2.33209204673767,3.2,0.13107393682003,0.0,5.33333333333333,3.20000004768372,0.4,5.33333349227905,11.988787651062
+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%29,0.75,0.0,4.32674884796143,0.0,-6.879,0.0,0.0,1.0,0.562045335769653,16.0007858276367,6.0,0.63241720199585,3.88559365272522,0.0,0.0,0.292727530002594,0.0,0.0,0.0,-1.79100000858307,0.0,18.9851036071777,6.45333333333333,0.74176812171936,0.0,8.33333333333333,6.45333337783813,0.5,8.33333301544189,11.9963550567627
+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%29,4.32963848114014,0.0,9.28120708465576,0.0430331490933895,1.6035,0.348110347986221,1.0,1.0,0.132180988788605,14.0089273452759,3.0,-0.0502743944525719,5.57931518554688,0.20159113407135,0.713029801845551,0.109662301838398,0.365496009588242,0.0,3.0,1.15900003910065,0.275377541780472,19.3570995330811,3.7856,1.36918663978577,5.0,1.64571428571429,3.78559994697571,0.0,1.6457142829895,11.994402885437
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,0.0,0.0,0.0,1.552,0.0,1.0,1.0,0.519272208213806,19.0004081726074,3.0,0.0863198786973953,3.09465622901917,0.0,0.0,0.40356320142746,0.0,0.0,0.0,1.57299995422363,0.0,13.9435024261475,4.0,0.750228106975555,0.0,5.53086419753086,4.0,0.444444444444444,5.53086423873901,11.9989995956421
+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%29,0.333333343267441,0.0,2.82842707633972,0.0,-1.0504,0.0,1.0,1.0,0.294144928455353,15.9987049102783,5.0,0.0491924658417702,3.73891568183899,0.0,0.0,0.279163718223572,0.0,0.0,0.0,-0.247999995946884,0.0,10.9928302764893,5.625,0.866386651992798,2.0,7.90123456790123,5.625,0.4,7.90123462677002,11.9963550567627
+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%29,0.598408460617065,0.0,5.5662636756897,0.0559016987681389,1.5092,0.16666667163372,1.21644043922424,1.0,0.399609208106995,19.001256942749,6.0,0.115501619875431,3.13346838951111,0.0645284727215767,0.165963649749756,0.422291845083237,0.0581285208463669,0.0,1.0,1.34500002861023,0.0,25.2930908203125,9.20918367346939,1.60832858085632,4.0,9.58579881656805,9.20918369293213,0.428571428571429,9.58579921722412,11.9974336624146
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.53277564048767,0.0,5.11154460906982,0.0,3.3524,0.0555555559694767,0.0,,0.666126132011414,34.9710578918457,1.0,-0.0263081453740597,5.6944317817688,0.020833333954215,0.222222223877907,0.150100141763687,0.0801852867007256,6.0,0.0,2.46600008010864,0.272165536880493,36.3255653381348,2.93877551020408,6.18614626191061e-09,0.0,1.75,2.93877553939819,0.0,1.75,11.9985628128052
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,0.5,1.41421353816986,0.0416666679084301,-0.0667,0.0,0.0,0.0,0.278877586126328,15.9977836608887,2.0,-0.0431030578911304,3.26224732398987,0.0,0.0,0.263769000768661,0.0,0.0,1.0,-0.138999998569489,0.0,0.0,1.0,0.35489821434021,1.0,0.444444444444444,1.0,0.0,0.444444447755814,11.9970207214355
+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%29,7.24288654327393,0.0,10.8201303482056,0.0416666679084301,2.4371,0.361111104488373,0.0,0.0,0.290859013795853,14.0050926208496,1.0,-0.041881013661623,5.82257175445557,0.160207107663155,0.667927622795105,0.110833071172237,0.256880134344101,5.0,2.0,1.28199994564056,0.358304977416992,18.1909141540527,3.7856,1.26833164691925,1.0,1.64571428571429,3.78559994697571,0.0,1.6457142829895,11.8500003814697
+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%29,4.84204006195068,0.0,11.6942844390869,0.0279508493840694,1.327,0.451723903417587,0.0,0.0,0.43255278468132,15.995924949646,5.0,0.0194474253803492,4.56927442550659,0.14139948785305,0.84148120880127,0.186427906155586,0.20923838019371,7.0,2.0,1.80200004577637,0.836019217967987,23.8272018432617,5.080078125,0.598296284675598,0.0,2.49215792320173,5.080078125,0.0476190476190476,2.49215793609619,11.9989995956421
+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%2C1-2H3,6.86643552780151,0.0,20.1967220306396,0.0721687823534012,1.5576,0.42502373456955,0.0,0.0,0.352949559688568,15.9989414215088,5.0,0.0700110420584679,4.53787565231323,0.33823236823082,1.11664521694183,0.19003514945507,0.772049725055695,5.0,0.0,1.02100002765656,1.78144609928131,60.4200325012207,6.25,1.94034457206726,6.0,2.48601989116157,6.25,0.0689655172413793,2.48601984977722,11.8999996185303
+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%29,6.07259321212769,0.0,11.3806419372559,0.102062076330185,3.182,0.274971663951874,0.400000005960464,0.0,0.50331711769104,31.9720726013184,4.0,-0.0291728228330612,4.10147190093994,0.148484319448471,0.544827580451965,0.209605023264885,0.181132480502129,7.0,2.0,3.32699990272522,0.414266437292099,32.5471611022949,5.78,0.141044348478317,1.0,2.88,5.78000020980835,0.0952380952380952,2.88000011444092,11.9962186813354
+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%2C7-10H2,6.07259321212769,0.181818187236786,16.6691360473633,0.102062076330185,3.6913,0.377033710479736,1.06365919113159,1.0,0.401812672615051,31.9720726013184,5.0,0.108117580413818,4.11079978942871,0.182595908641815,0.580272614955902,0.209620893001556,0.181140303611755,7.0,3.0,3.39000010490417,0.441638320684433,43.5204277038574,7.70914127423823,0.521800935268402,1.0,3.75887573964497,7.70914125442505,0.111111111111111,3.75887584686279,11.9943323135376
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,0.0,1.0,0.0,-3.0218,0.0,0.0,0.0,0.326460838317871,15.9982576370239,2.0,0.049066536128521,3.3654956817627,0.0,0.0,0.292110592126846,0.0,0.0,0.0,-3.34999990463257,0.0,0.0,2.25,0.284937620162964,0.0,4.0,2.25,0.25,4.0,11.9966878890991
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.5,0.0,1.41421353816986,0.0288675129413605,1.1599,0.248005643486977,0.81649661064148,0.0,0.338658332824707,15.9959201812744,2.0,0.0779091194272041,3.56071877479553,0.0706449747085571,0.318447262048721,0.23879100382328,0.0652283281087875,0.0,1.0,0.834999978542328,0.350732952356339,9.60148525238037,2.93877551020408,0.207541689276695,0.0,1.55017301038062,2.93877553939819,0.1,1.55017304420471,11.993597984314
+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,0.0,0.0,0.0,0.937809228897095,5.8616,3.41489005088806,0.0,0.0,0.852740228176117,34.9789161682129,0.0,-0.516125321388245,9.5758123397827,3.85983943939209,10.5035638809204,0.226789236068726,12.4850835800171,0.0,0.0,5.97900009155273,5.76606512069702,257.476348876953,2.22222222222222,1.65480923652649,2.0,0.473372781065089,2.22222232818604,0.0,0.473372787237167,11.9985313415527
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,0.0,0.0,0.0,0.2294,0.0,1.0,1.0,0.196308359503746,16.0168151855469,3.0,-0.0309791192412376,2.82572150230408,0.0,0.0,0.173324480652809,0.0,0.0,0.0,-0.275000005960464,0.0,0.0,2.25,0.291076570749283,0.0,4.0,2.25,0.25,4.0,11.9989995956421
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,0.0,0.0,0.0,0.7793,0.0,0.0,3.0,0.15451654791832,30.973762512207,4.0,-0.39861935377121,4.56174325942993,0.0,0.0,0.273273646831512,0.0,0.0,0.0,-0.560999989509583,1.28867518901825,12.0,3.6,1.81323862075806,0.0,1.97530864197531,3.59999990463257,0.3,1.9753086566925,11.9935503005981
+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%29,2.38110160827637,0.0,1.31037068367004,0.0589255653321743,0.0689000000000001,0.151374712586403,1.59054148197174,1.0,0.195306822657585,16.0059280395508,6.0,-0.118189662694931,4.4594988822937,0.0558150969445705,0.243120849132538,0.29493373632431,0.0539997443556786,0.0,1.0,-1.98099994659424,0.20412415266037,16.5437164306641,5.0242214532872,1.05901026725769,1.0,3.32409972299169,5.02422142028809,0.230769230769231,3.32409977912903,11.988697052002
+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%2C1-2H3,8.10690975189209,1.09162104129791,31.6506214141846,0.0721687823534012,5.41540000000001,0.508357048034668,0.0,1.0,0.40368464589119,34.969856262207,7.0,0.226067692041397,4.55031681060791,0.366010159254074,1.22368335723877,0.261738836765289,0.80411422252655,10.0,0.0,4.6230001449585,1.86477935314178,96.721534729004,14.6319444444444,3.15994763374329,9.0,6.95155709342561,14.6319446563721,0.270833333333333,6.95155715942383,11.8999996185303
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,9.1254653930664,0.0,5.24148273468018,0.0,4.04356,0.0370370373129845,0.0,0.0,0.769979119300842,34.9720077514648,2.0,-0.168950691819191,4.90178108215332,0.015625,0.200526431202888,0.162714838981628,0.0864933356642723,4.0,0.0,2.40599989891052,0.536491930484772,65.2825164794922,4.68,1.99367811148932e-09,0.0,2.02040816326531,4.67999982833862,0.0,2.02040815353394,11.9985437393188
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.25,0.0,2.30940103530884,0.0,-0.2686,0.0,1.0,1.0,0.255994826555252,16.0169315338135,5.0,0.0711429193615913,3.36466026306152,0.0,0.0,0.173882409930229,0.0,0.0,0.0,-0.773000001907349,0.0,13.7676706314087,5.625,0.845616459846497,2.0,6.4,5.625,0.5,6.40000009536743,11.9989995956421
+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%2C4-5H2,6.08364343643188,0.0,15.7143325805664,0.0625,3.3698,0.315235257148743,0.0,0.0,0.367126077413559,15.995922088623,0.0,-0.00350326765328646,3.88489055633545,0.148308381438255,0.563661098480225,0.162112727761269,0.219811335206032,5.0,0.0,4.86499977111816,0.348110347986221,23.4911079406738,3.7856,0.373649597167969,3.0,1.55555555555556,3.78559994697571,0.0588235294117647,1.55555558204651,11.8500003814697
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,0.0,1.63299322128296,0.0,0.1149,0.0,1.41421353816986,1.0,0.430080145597458,34.9693794250488,6.0,3.78514705516864e-05,3.394291639328,0.0,0.0,0.236419677734375,0.0,0.0,0.0,-0.291000008583069,0.117851130664349,17.660062789917,7.63888888888889,1.1208975315094,0.0,5.32544378698225,7.63888883590698,0.545454545454545,5.32544374465942,11.9985771179199
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,0.5,0.5,0.0,0.5157,0.0,0.0,0.0,0.374754905700684,15.9982585906982,3.0,-0.0234279092401266,3.96614265441895,0.0,0.0,0.294877767562866,0.0,0.0,0.0,0.9200000166893,0.0,2.49827718734741,3.2,0.535639047622681,0.0,5.33333333333333,3.20000004768372,0.4,5.33333349227905,11.9965486526489
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,2.0,0.0,0.7952,0.0,0.0,0.0,0.153021097183228,15.9974174499512,1.0,-0.000477831112220883,4.48481035232544,0.0,0.0,0.0952931940555573,0.0,0.0,1.0,0.628000020980835,0.0,0.0,1.0,0.60888797044754,2.0,0.326530612244898,1.0,0.2,0.639999985694885,11.9969358444214
+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%29,8.46354866027832,0.365148365497589,17.9404563903809,0.144337564706802,4.3926,0.23814482986927,0.0,0.0,0.347248166799545,34.970157623291,4.0,0.271440804004669,5.00184106826782,0.124648496508598,0.378629595041275,0.277164787054062,0.174257785081863,6.0,1.0,2.28600001335144,0.393634557723999,53.2008895874023,9.27392257121987,1.05041015148163,7.0,5.04166666666667,9.27392292022705,0.185185185185185,5.04166650772095,11.9985103607178
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.333333343267441,0.0,5.65685415267944,0.0,1.8856,0.0833333358168602,0.0,0.0,0.536074280738831,16.0168724060059,4.0,-0.00091782386880368,3.33899903297424,0.0277777779847383,0.117851130664349,0.130157008767128,0.0263114888221025,6.0,0.0,0.319999992847443,0.0,7.66073846817017,4.0,0.0248905885964632,0.0,2.28571428571429,4.0,0.2,2.28571438789368,11.9989995956421
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,0.333333343267441,0.0,0.0,0.4091,0.102062076330185,1.0,1.0,0.351857006549835,15.9977855682373,4.0,0.0549362823367119,3.03827881813049,0.0304290316998959,0.0721687823534012,0.115471802651882,0.0136082759127021,2.0,1.0,0.449000000953674,0.0,3.83036923408508,3.11111111111111,0.247107610106468,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.9969358444214
+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%2C1H3,14.6705207824707,0.0,31.6515140533447,0.0625,5.5532,0.406472027301788,0.0,0.0,0.369623750448227,12.1502876281738,0.0,0.000320661813020706,6.62159824371338,0.181236639618874,0.912756025791168,0.127383857965469,0.351989060640335,9.0,0.0,6.13399982452393,0.477210491895676,36.0,5.0,0.127051696181297,2.0,1.92627824019025,5.0,0.0,1.92627823352814,11.8500003814697
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.333333343267441,0.0,5.65685415267944,0.0,2.2021,0.0833333358168602,0.894427180290222,1.0,0.487722098827362,16.0168724060059,5.0,-0.0244550108909607,3.34645557403564,0.0277777779847383,0.107038088142872,0.130207613110542,0.0248451996594667,6.0,0.0,0.275000005960464,0.117851130664349,11.9931087493896,4.88888888888889,0.128573402762413,0.0,2.77777777777778,4.88888883590698,0.25,2.77777767181396,11.9989995956421
+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%2C1-6H2,6.08364343643188,0.0,11.8415718078613,0.0,-1.0058,0.803452134132385,0.0,3.0,0.19577531516552,15.9959239959717,5.0,0.191740557551384,5.47773933410645,0.312860637903214,1.49169266223907,0.216424211859703,0.475481152534485,6.0,3.0,0.744000017642975,0.437474399805069,36.8404197692871,3.74609781477627,0.382519096136093,0.0,1.41964689904934,3.74609780311584,0.15,1.86555624008179,11.8999996185303
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.5,0.5,2.70160007476807,0.0,1.7617,0.0,0.0,0.0,0.267310976982117,15.9959182739258,2.0,-0.0329196527600288,4.29299449920654,0.0,0.0,0.262033939361572,0.0,1.0,0.0,2.18600010871887,0.0,9.66045951843262,5.76,0.718576014041901,1.0,7.0,5.76000022888184,0.555555555555556,7.0,11.8900003433228
+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%29,3.38654565811157,0.75394743680954,5.87101554870605,0.113077633082867,3.9848,0.287457466125488,0.338061690330505,0.0,,31.9720726013184,5.0,0.298081129789352,3.3925347328186,0.107108667492867,0.464041620492935,0.475094169378281,0.111772589385509,0.0,2.0,2.45199990272522,0.86237245798111,36.2425765991211,6.40582726326743,,4.0,4.25,6.40582704544067,0.19047619047619,4.25,11.9974594116211
+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%2C3-4H2,4.24264049530029,0.0,6.87156677246094,0.0372678004205227,2.8514,0.347716152667999,0.0,1.0,0.511453926563263,34.9710578918457,4.0,-0.0228299684822559,5.94171857833862,0.184332758188248,0.615596115589142,0.356682658195496,0.278502225875854,2.0,1.0,2.26799988746643,0.36982524394989,39.1493873596191,4.3491124260355,1.49439382553101,2.0,2.48828125,4.34911251068115,0.117647058823529,2.48828125,11.9985370635986
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,-0.00140000000000001,0.0,0.0,0.0,0.277060925960541,15.9979410171509,1.0,0.0,3.31247305870056,0.0,0.0,0.0669408664107323,0.0,0.0,0.0,-0.0759999975562096,0.0,0.0,2.0,0.350041717290878,0.0,0.0,2.0,0.0,0.0,11.9966878890991
+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%2C1H3,7.17539262771606,1.90000247955322,17.0301761627197,0.127240225672722,0.2374,0.383276641368866,0.0,1.0,0.289336502552032,16.0066509246826,6.0,0.0416607372462749,4.92150735855103,0.225366085767746,0.594116032123566,0.360632508993149,0.301487296819687,2.0,3.0,0.137999996542931,0.97556185722351,53.9104270935059,7.935,2.11416697502136,4.0,3.70408163265306,7.93499994277954,0.037037037037037,3.70408153533936,11.9884386062622
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,1.89484846591949,0.0,14.0599384307861,0.0,2.518,0.16666667163372,0.0,0.0,0.327383369207382,14.0040864944458,2.0,-0.000353586976416409,5.60770702362061,0.0555555559694767,0.262891709804535,0.102058783173561,0.0598527938127518,10.0,0.0,0.824000000953674,0.0833333358168602,12.3323707580566,4.68,0.322547316551208,0.0,2.75,4.67999982833862,0.0666666666666667,2.75,11.8500003814697
+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%29,0.0,0.0,37.7282447814941,0.0,5.1616,0.33791571855545,0.0,0.0,0.623442113399506,31.9753131866455,22.0,-0.193183839321136,5.71229553222656,0.125863581895828,0.937020421028137,0.315780818462372,0.275738030672073,26.0,0.0,-2.71399998664856,2.54207372665405,158.181365966797,17.8752,2.78673362731934,0.0,10.52734375,17.8752002716064,0.142857142857143,10.52734375,11.9989995956421
+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%2C21-22H2,6.25644588470459,0.0,27.5189113616943,0.0,3.7987,0.25,0.0,0.0,0.364592224359512,14.0051031112671,3.0,-0.000790099904406816,5.68897008895874,0.0833333358168602,0.394337564706802,0.102252848446369,0.087630569934845,15.0,0.0,1.83599996566772,0.16666667163372,30.498556137085,7.71349862258953,1.23724496364594,0.0,4.30839002267574,7.71349859237671,0.0833333333333333,4.30839014053345,11.8500003814697
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0,0.0,2.82842707633972,0.125,1.3906,0.102062076330185,0.0,0.0,0.2638278901577,15.9949159622192,2.0,-0.00680893799290061,3.92024755477905,0.0559016987681389,0.102062076330185,0.0718577355146408,0.025000000372529,1.0,0.0,0.593999981880188,0.0,2.66418385505676,2.34375,0.403383105993271,4.0,1.18518518518519,2.34375,0.0,1.1851851940155,11.8999996185303
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.53261888027191,0.0,12.3619976043701,0.0,2.6433,0.16666667163372,0.0,0.0,0.331167280673981,15.9949188232422,3.0,-0.00412372127175331,5.53635358810425,0.0555555559694767,0.284517794847488,0.114693038165569,0.054755475372076,12.0,0.0,0.757000029087067,0.0,12.9965543746948,5.36507936507936,0.804634392261505,0.0,3.5,5.36507940292358,0.125,3.5,11.8500003814697
+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%2C1H3,7.24288654327393,0.0,13.9315013885498,0.0255155190825462,3.1768,0.361111104488373,0.0,0.0,0.333909809589386,15.995922088623,3.0,0.0094079002737999,4.99670886993408,0.107536673545837,0.651655793190002,0.135807350277901,0.147457033395767,10.0,1.0,1.4539999961853,0.309489458799362,22.214204788208,4.3491124260355,0.0660123378038406,0.0,1.86121256391527,4.34911251068115,0.0555555555555556,1.86121261119843,11.8500003814697
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.5,0.0,8.07939052581787,0.0,3.5061,0.20412415266037,1.0,1.0,0.372076988220215,15.9949188232422,2.0,-0.0115553196519613,3.80658984184265,0.0641500279307365,0.117851130664349,0.0995872169733047,0.0286887660622597,12.0,0.0,1.51699995994568,0.136082768440247,20.3254795074463,5.915,1.11783456802368,0.0,2.98224852071006,5.91499996185303,0.1875,2.98224854469299,11.8500003814697
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,3.96540641784668,0.0,11.106315612793,0.0,2.0042,0.136082768440247,0.0,0.0,0.326712608337402,14.0040845870972,2.0,0.00240391958504915,6.12990617752075,0.0481125228106976,0.310875236988068,0.126750335097313,0.0796118155121803,8.0,0.0,0.129999995231628,0.248005643486977,12.9971113204956,3.39506172839506,0.0128740556538105,0.0,1.5625,3.3950617313385,0.0,1.5625,11.8500003814697
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,0.0,1.0,0.0,1.2465,0.0,0.0,0.0,0.284452795982361,16.0009727478027,2.0,-0.00616778479889035,3.80328798294067,0.0,0.0,0.0421749949455261,0.0,1.0,0.0,0.680999994277954,0.0,1.33209192752838,3.2,0.567797183990479,1.0,3.0,3.20000004768372,0.2,3.0,11.9989995956421
+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%2C1-4H3,3.34162521362305,0.0,15.6241292953491,0.0,3.0496,0.16666667163372,0.0,2.0,0.313491523265839,15.9949197769165,3.0,0.0119398981332779,5.53189325332642,0.0555555559694767,0.19245009124279,0.192921474575996,0.0526229776442051,11.0,0.0,2.06800007820129,0.52578341960907,25.660737991333,7.31985731272295,1.0676097869873,0.0,4.25,7.31985712051392,0.19047619047619,4.25,11.9933195114136
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,0.0,0.0,0.2052,0.0,0.0,0.0,0.373507589101791,16.0059242248535,1.0,0.0,2.80404543876648,0.0,0.0,0.203633710741997,0.0,0.0,0.0,0.333999991416931,0.0,0.0,2.0,0.224088802933693,0.0,0.0,2.0,0.0,0.0,11.9889106750488
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,0.0,0.0,2.1072,0.0,0.0,0.0,0.577633440494537,34.9701538085938,0.0,0.0,4.52524709701538,0.0,0.0,0.332567781209946,0.0,0.0,0.0,2.33200001716614,0.0,0.0,1.0,0.576955020427704,0.0,0.0,1.0,0.0,,11.998706817627
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,0.0,0.0,0.0,1.5424,0.0,1.0,1.0,0.22734896838665,16.0168724060059,4.0,-0.0127619644626975,3.39210867881775,0.0,0.0,0.173760071396828,0.0,0.0,0.0,1.08200001716614,0.0,11.6610174179077,9.09090909090909,1.09631586074829,4.0,7.43801652892562,9.09090900421143,0.727272727272727,7.43801641464233,11.9989995956421
+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%29,2.18224716186523,0.0,8.42557334899902,0.0,1.0488,0.0833333358168602,0.0,0.0,0.238825067877769,15.9949188232422,4.0,0.006625821813941,4.97613048553467,0.0277777779847383,0.107038088142872,0.231248423457146,0.0335307456552982,4.0,0.0,1.24899995326996,0.117851130664349,19.3254795074463,7.35,1.25466728210449,1.0,5.26446280991736,7.34999990463257,0.375,5.26446294784546,11.8900003433228
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,0.0,3.04182171821594,0.0,1.7526,0.102062076330185,0.0,,0.267757564783096,14.0030784606934,1.0,0.00376169686205685,5.90784358978271,0.0320750139653683,0.0589255653321743,0.098161906003952,0.0143443830311298,6.0,0.0,1.56099998950958,0.16666667163372,5.16618537902832,3.2396694214876,0.16821326315403,0.0,2.0,3.23966932296753,0.111111111111111,2.0,11.8500003814697
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,7.27411651611328,0.766309440135956,11.7452392578125,0.0510310381650925,2.5478,0.264777004718781,0.0,0.0,0.254676550626755,15.9989681243896,4.0,0.19925431907177,4.2405104637146,0.0985360145568848,0.499433964490891,0.266964972019196,0.138155624270439,4.0,2.0,0.837999999523163,0.247193872928619,27.4274806976318,4.3491124260355,0.386420637369156,3.0,1.86121256391527,4.34911251068115,0.0555555555555556,1.86121261119843,11.996711730957
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,0.0,0.81649661064148,0.0,0.6486,0.0,1.0,1.0,0.385706603527069,15.9982604980469,5.0,-0.10156112164259,3.31612133979797,0.0,0.0,0.254269123077393,0.0,1.0,0.0,0.465999990701675,0.16666667163372,9.32448959350586,4.83950617283951,0.767327725887299,0.0,3.55555555555556,4.83950614929199,0.5,3.55555558204651,11.9964609146118
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,0.70710676908493,1.0,0.0,1.1462,0.0,1.0,1.0,0.2624651491642,16.0169315338135,5.0,-0.165701419115067,3.20642113685608,0.0,0.0,0.362631142139435,0.0,0.0,0.0,0.732999980449677,0.117851130664349,12.2096767425537,5.76,0.568992376327515,0.0,3.70247933884298,5.76000022888184,0.555555555555556,3.70247936248779,11.9989995956421
+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%29,3.08133912086487,0.666666686534882,5.67444372177124,0.113077633082867,3.6422,0.287457466125488,0.458566069602966,0.0,,31.9720726013184,5.0,0.211335301399231,3.43521189689636,0.111281804740429,0.474854648113251,0.277918189764023,0.113859154284,1.0,2.0,3.02099990844727,0.25,28.7197265625,6.43786982248521,,4.0,3.99583766909469,6.43787002563477,0.210526315789474,3.99583768844604,11.8900003433228
+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%29,16.7636432647705,0.957248628139496,17.8811626434326,0.0,1.8128,0.202978551387787,0.0,0.0,0.484017461538315,34.9688529968262,7.0,-0.0242920722812414,4.46844434738159,0.0709505453705788,0.422605067491531,0.312695205211639,0.132178902626038,8.0,1.0,2.51600003242493,0.625762522220612,62.662036895752,9.87128177393186,1.94662773609161,4.0,5.3890306122449,9.87128162384033,0.166666666666667,5.38903045654297,11.9966526031494
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,0.0,2.0,0.0,-1.0472,0.0,1.0,1.0,0.339697539806366,16.0169315338135,5.0,0.0158358979970217,3.11078596115112,0.0,0.0,0.173623979091644,0.0,0.0,0.0,-1.65600001811981,0.0,7.93730115890503,4.83950617283951,0.926511824131012,1.0,4.5,4.83950614929199,0.5,4.5,11.9989995956421
+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%29,6.63197565078735,0.0,6.98857831954956,0.0279508493840694,1.2375,0.381648242473602,0.877205312252045,1.0,0.287875652313232,14.0147838592529,4.0,0.0310797151178122,5.75795888900757,0.107306219637394,0.715386986732483,0.164086848497391,0.158119574189186,7.0,2.0,1.47300004959106,0.393802672624588,22.0494575500488,4.03292181069959,0.15127058327198,0.0,1.76454293628809,4.03292179107666,0.0,1.76454293727875,11.9884147644043
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,0.0,0.0,0.0,0.7472,0.0,0.0,0.0,0.480742543935776,78.91943359375,2.0,-0.313291847705841,5.10343742370605,0.0,0.0,0.0948595255613327,0.0,0.0,0.0,1.20200002193451,0.0,81.4804611206055,3.92,1.19923341274261,0.0,2.0,3.92000007629395,0.5,2.0,11.9988565444946
+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%2C7-10H2,6.07259321212769,0.0,16.6691360473633,0.102062076330185,2.5807,0.274971663951874,1.06365919113159,1.0,0.427394717931747,31.9720726013184,6.0,0.124416038393974,4.09605979919434,0.136952355504036,0.521347045898438,0.209699988365173,0.158318534493446,7.0,2.0,2.37199997901917,0.441638320684433,48.5167007446289,9.27392257121987,1.29408717155457,1.0,4.6464,9.27392292022705,0.259259259259259,4.646399974823,11.9989995956421
+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%29,2.52506470680237,0.942809045314789,3.69772696495056,0.0634834766387939,1.1736,0.321975260972977,0.365148365497589,0.0,,16.0169982910156,4.0,0.292658805847168,3.3565993309021,0.0643191561102867,0.435857951641083,0.277996480464935,0.060931321233511,0.0,2.0,1.59899997711182,0.25,17.7090358734131,4.24489795918367,,3.0,2.34319526627219,4.24489784240723,0.133333333333333,2.34319519996643,11.9989995956421
+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%29,0.825481832027435,0.793700516223907,5.47991371154785,0.0840206891298294,0.648,0.352559179067612,1.33748066425323,1.0,,16.0170001983643,5.0,0.205719798803329,3.3496081829071,0.0795777291059494,0.385379761457443,0.278241068124771,0.0529007539153099,0.0,2.0,1.52999997138977,0.284517794847488,17.0448513031006,5.55765595463138,1.08292472362518,3.0,3.25,5.55765581130981,0.176470588235294,3.25,11.9989995956421
+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%2C2-5H3,8.32371044158936,2.91478443145752,15.4479932785034,0.0,1.5084,0.0,0.0,1.0,0.316319644451141,16.0068950653076,7.0,0.22231836616993,4.2905216217041,0.0,0.0,0.295939773321152,0.0,4.0,2.0,1.22800004482269,1.00134527683258,67.9626083374023,11.0394808004327,2.22578096389771,2.0,6.49108367626886,11.0394811630249,0.1,6.49108362197876,11.9884052276611
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.69598,0.0,0.0,0.0,0.34395158290863,14.0499544143677,1.0,-0.00327045749872923,3.51580190658569,0.0,0.0,0.312460422515869,0.0,1.0,0.0,0.319999992847443,0.0,0.0,3.0,4.61337745782942e-10,0.0,4.0,3.0,0.0,4.0,11.9530916213989
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0,1.0,0.0,1.9249,0.0,0.0,0.0,0.483124136924744,34.9693794250488,0.0,-0.000162440846906975,5.42349481582642,0.0,0.0,0.114273779094219,0.0,2.0,0.0,1.68900001049042,0.0,0.0,2.25,2.46658837568248e-05,0.0,4.0,2.25,0.25,4.0,11.9985990524292
+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%29,2.52506470680237,0.666666686534882,5.69378614425659,0.159020692110062,2.2471,0.321975260972977,0.200000002980232,0.0,,31.9720726013184,3.0,0.132507562637329,3.41176962852478,0.159856364130974,0.435857951641083,0.277895539999008,0.137766435742378,0.0,2.0,1.60199999809265,0.25,20.5513858795166,4.24489795918367,,4.0,2.34319526627219,4.24489784240723,0.133333333333333,2.34319519996643,11.9989995956421
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.0,0.0,4.29827976226807,0.0,1.2774,0.0833333358168602,0.0,0.0,0.253498077392578,15.9949169158936,2.0,0.0456021428108215,4.79683923721313,0.0277777779847383,0.142258897423744,0.092901661992073,0.027377737686038,6.0,0.0,0.564000010490417,0.117851130664349,5.66446256637573,3.2396694214876,0.0994619578123093,0.0,1.70414201183432,3.23966932296753,0.111111111111111,1.70414197444916,11.9935121536255
+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%2C1-6H2,1.5,0.0,5.66964483261108,0.0,-4.0104,0.0680413842201233,3.57165241241455,3.0,0.361738532781601,16.000804901123,12.0,-1.50678479671478,4.46432781219482,0.0111803403124213,0.117851130664349,0.215169817209244,0.0149999996647239,0.0,1.0,-3.11100006103516,0.25,44.124927520752,9.9039780521262,0.620647549629211,0.0,5.0,9.90397834777832,0.428571428571429,5.0,11.9962682723999
+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%29,3.53414916992188,0.0,12.8350505828857,0.0,3.1476,0.151374712586403,0.0,0.0,0.315765827894211,16.0060291290283,5.0,0.0260024257004261,4.72460412979126,0.0518340393900871,0.302046418190002,0.282760590314865,0.0709469616413116,11.0,0.0,1.78699994087219,0.117851130664349,23.8792247772217,7.85204081632653,0.993167042732239,0.0,5.37890625,7.85204076766968,0.142857142857143,5.37890625,11.9884796142578
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,0.0,0.0,0.0,4.5205,0.0,1.0,1.0,0.143660083413124,16.0168190002441,3.0,-0.0256960652768612,3.14563846588135,0.0,0.0,0.173610404133797,0.0,0.0,0.0,5.6269998550415,0.0,12.6644620895386,13.0666666666667,0.814102292060852,10.0,13.0,13.0666666030884,0.8,13.0,11.9989995956421
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,1.464,0.0,0.0,0.0,0.609490990638733,34.9701538085938,0.0,0.0248940158635378,5.09803342819214,0.0,0.0,0.110870480537415,0.0,0.0,0.0,1.74000000953674,0.0,0.0,3.0,0.395277500152588,0.0,4.0,3.0,0.333333333333333,4.0,11.998706817627
+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%2C1-3H3,16.5081443786621,0.737787961959839,3.63971734046936,0.0,1.721,0.0925925895571709,0.0,0.0,0.343340933322906,15.9989309310913,5.0,-0.401315569877625,5.10836315155029,0.0352668538689613,0.35532808303833,0.203970283269882,0.113163016736507,2.0,1.0,2.54999995231628,0.738833427429199,39.9677352905273,5.17479191438763,1.04432439804077,1.0,2.28435455086258,5.17479181289673,0.0,2.28435444831848,11.8900003433228
+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,17.2629127502441,0.0,14.0497217178345,0.0,1.5788,0.16573129594326,0.0,0.0,0.449281543493271,15.9999971389771,5.0,-0.101228602230549,5.21570014953613,0.0614449754357338,0.453905135393143,0.198165521025658,0.116451077163219,10.0,0.0,0.976000010967255,0.656827688217163,43.3010635375977,5.080078125,6.07482870691456e-05,0.0,2.08601177003169,5.080078125,0.0,2.08601188659668,11.9961957931519
+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%29,5.29611921310425,0.0,9.65257549285889,0.0279508493840694,1.5341,0.39694020152092,0.63245552778244,1.0,0.330725699663162,14.0060968399048,3.0,-0.0541943870484829,5.75915718078613,0.114389039576054,0.666987478733063,0.158499091863632,0.155846387147903,7.0,2.0,1.74300003051758,0.393802672624588,19.5232849121094,3.7856,0.09832201898098,0.0,1.55555555555556,3.78559994697571,0.0,1.55555558204651,11.8500003814697
+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%2C1-3H3,0.793700516223907,0.0,11.0710687637329,0.0,1.2413,0.185395404696465,0.63245552778244,2.0,0.204030156135559,15.9949207305908,3.0,0.0527611821889877,4.75959014892578,0.0526229776442051,0.176776692271233,0.109253264963627,0.0420931950211525,8.0,1.0,1.04499995708466,0.0833333358168602,25.8277587890625,9.20918367346939,1.37276375293732,0.0,5.9504132231405,9.20918369293213,0.318181818181818,5.9504132270813,11.9883184432983
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,5.8963303565979,0.0,14.9440269470215,0.0,5.9672,0.136082768440247,0.0,0.0,0.689757466316223,34.9720077514648,0.0,-0.0354336723685265,6.36515235900879,0.0481125228106976,0.350732952356339,0.129345774650574,0.133165210485458,10.0,0.0,3.69400000572205,0.248005643486977,51.0394058227539,5.10416666666667,1.07666301727295,0.0,2.83111111111111,5.10416650772095,0.0588235294117647,2.83111119270325,11.9985237121582
+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%2C1-2H3,7.17539262771606,1.90000247955322,17.0301761627197,0.127240225672722,0.317300000000001,0.383276641368866,0.0,1.0,0.264148861169815,16.0066509246826,6.0,0.0275149717926979,4.87631988525391,0.225366085767746,0.594116032123566,0.360350370407104,0.301487296819687,2.0,3.0,0.5,0.97556185722351,53.9104270935059,7.935,2.23220276832581,4.0,3.70408163265306,7.93499994277954,0.037037037037037,3.70408153533936,11.9884386062622
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,0.0,0.0,0.0,0.8676,0.102062076330185,1.0,1.0,0.310822695493698,15.9949169158936,3.0,-0.0205103885382414,3.23502898216248,0.0527046285569668,0.0721687823534012,0.0997780188918114,0.0235702265053988,2.0,1.0,0.501999974250793,0.0,3.83036923408508,3.11111111111111,0.607633352279663,1.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303
+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%2C1-3H3,2.45254445075989,0.81649661064148,14.4015293121338,0.0,4.3374,0.16666667163372,0.0,0.0,0.37376195192337,34.9688529968262,3.0,0.163060948252678,4.57387161254883,0.0555555559694767,0.23848395049572,0.293601423501968,0.0706150457262993,10.0,0.0,2.96399998664856,0.576132595539093,28.2801055908203,7.51300728407908,1.4884774684906,0.0,4.73338203067933,7.51300716400146,0.227272727272727,4.73338222503662,11.8500003814697
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,1.0,0.0,4.29827976226807,0.0,-0.3149,0.102062076330185,0.0,0.0,0.34739887714386,15.9949178695679,4.0,0.0307378731667995,4.60374212265015,0.0248451996594667,0.0589255653321743,0.244296982884407,0.0124225998297334,2.0,1.0,-1.71599996089935,0.117851130664349,8.49511051177979,4.0,0.289373338222504,0.0,2.28571428571429,4.0,0.2,2.28571438789368,11.8500003814697
+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%2B1,9.47722816467285,0.0,47.9925193786621,0.0,8.3504,0.416666656732559,0.0,2.0,0.319957554340363,31.9730758666992,8.0,0.011536018922925,6.05090713500977,0.138888895511627,0.489859610795975,0.296151638031006,0.173610210418701,25.0,0.0,2.83800005912781,1.36602544784546,93.827537536621,18.5562130177515,1.5466810464859,0.0,11.2753019575177,18.5562133789062,0.222222222222222,11.2753019332886,11.9932041168213
+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%2C1-2H3,7.17539262771606,2.34654211997986,17.0301761627197,0.127240225672722,0.136600000000001,0.498593986034393,0.0,0.0,,16.0009498596191,7.0,-0.00929171871393919,4.8781156539917,0.277311682701111,0.846446871757507,0.296488493680954,0.393492609262466,2.0,3.0,-1.13999998569489,1.089315533638,57.0169906616211,7.78799351000541,,4.0,3.68,7.78799343109131,0.0357142857142857,3.6800000667572,11.9943132400513
+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%29,13.0609722137451,0.0,25.0386791229248,0.0,4.2066,0.25,0.0,0.0,0.577166736125946,31.9743843078613,12.0,0.112716481089592,5.59167242050171,0.0902777761220932,0.534966230392456,0.315462589263916,0.179156795144081,16.0,0.0,-1.82099997997284,1.54825413227081,97.7815780639648,10.285,1.83533120155334,0.0,6.02770083102493,10.2849998474121,0.131578947368421,6.02770090103149,11.9989995956421
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.0,0.0,6.08555364608765,0.0,1.7579,0.268728733062744,0.0,0.0,0.323588132858276,15.9974184036255,1.0,0.000579445681069046,5.11977910995483,0.087630569934845,0.294627815485001,0.106728918850422,0.0826685503125191,5.0,1.0,1.00499999523163,0.0833333358168602,5.66418409347534,2.31952662721893,0.362268000841141,1.0,0.996539792387543,2.31952667236328,0.1,1.27999997138977,11.9967775344849
+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%29,2.38110160827637,0.0,1.07456994056702,0.0,0.6209,0.0680413842201233,0.0,0.0,0.288783252239227,34.9693794250488,3.0,-0.39618182182312,5.2450704574585,0.0180421955883503,0.164266422390938,0.209974110126495,0.0365953594446182,0.0,1.0,2.18400001525879,0.0,25.4038944244385,5.77777777777778,0.799967169761658,1.0,4.38781163434903,5.77777767181396,0.142857142857143,4.3878116607666,11.9985437393188
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,3.96540641784668,0.0,3.61440801620483,0.0,-0.7802,0.0,0.0,0.0,0.532410979270935,78.91943359375,4.0,0.00106764759402722,5.58353137969971,0.0,0.0,0.11297070235014,0.0,0.0,0.0,-0.272000014781952,0.383276641368866,41.906608581543,5.61224489795918,1.04273819923401,4.0,3.515625,5.61224508285522,0.454545454545455,3.515625,11.9988508224487
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.333333343267441,0.200000002980232,5.65685415267944,0.0,1.4008,0.0833333358168602,0.0,,0.363566845655441,15.9959182739258,2.0,-0.00613918621093035,4.66280746459961,0.0277777779847383,0.142258897423744,0.120789863169193,0.0237628296017647,6.0,0.0,0.975000023841858,0.0,4.66418409347534,3.2396694214876,0.0944031327962875,0.0,2.0,3.23966932296753,0.111111111111111,2.0,11.8500003814697
+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%29,1.75078201293945,0.5,13.2383785247803,0.0,3.7262,0.185395404696465,0.0,0.0,0.472507685422897,34.9688529968262,3.0,-0.0358856171369553,4.82572317123413,0.0598527938127518,0.176031038165092,0.277588784694672,0.0614234358072281,10.0,0.0,3.01500010490417,0.380039840936661,38.7749366760254,7.31985731272295,1.80138278007507,0.0,3.81440443213296,7.31985712051392,0.19047619047619,3.81440448760986,11.8500003814697
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0,1.0,0.0,2.1489,0.0,0.0,0.0,0.363407015800476,34.9693794250488,0.0,-0.00710728205740452,5.41268491744995,0.0,0.0,0.0883190557360649,0.0,0.0,0.0,1.71300005912781,0.0,0.0,2.25,0.261908501386642,0.0,4.0,2.25,0.0,4.0,11.9985990524292
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.0,2.57,0.0,1.0,1.0,0.14347842335701,16.0168170928955,3.0,-0.0211941730231047,3.38467359542847,0.0,0.0,0.173747673630714,0.0,0.0,0.0,2.42499995231628,0.0,10.3289251327515,8.1,0.853930294513702,4.0,6.4,8.10000038146973,0.7,6.40000009536743,11.9989995956421
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,0.666666686534882,0.0,0.0,-1.0124,0.0,0.0,0.0,0.229227438569069,15.9987010955811,3.0,0.228310003876686,3.68357276916504,0.0,0.0,0.0921628996729851,0.0,0.0,0.0,-1.39800000190735,0.0,3.66418385505676,6.0,0.471582323312759,0.0,6.0,6.0,0.666666666666667,6.0,11.9964618682861
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.965489387512207,0.0,6.29469060897827,0.0,2.0001,0.0833333358168602,,,0.369284301996231,15.9959192276001,3.0,-0.00854060240089893,4.69335746765137,0.0277777779847383,0.142258897423744,0.137440055608749,0.0248451996594667,6.0,0.0,0.61599999666214,0.0,9.16246128082275,4.13265306122449,0.483025163412094,0.0,3.26530612244898,4.13265323638916,0.0909090909090909,3.26530623435974,11.8500003814697
+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%29,0.965489387512207,0.0,1.5,0.0,0.8494,0.0,1.41421353816986,1.0,0.395531445741653,34.9693794250488,6.0,-0.127821713685989,3.60582327842712,0.0,0.0,0.238308697938919,0.0,0.0,0.0,0.270999997854233,0.232307806611061,25.4611034393311,6.45333333333333,1.02502167224884,1.0,5.33333333333333,6.45333337783813,0.416666666666667,5.33333349227905,11.9985628128052
+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%29,0.965489387512207,0.142857149243355,6.74402570724487,0.0,2.6932,0.0833333358168602,0.0,0.0,0.249470084905624,15.9982614517212,3.0,-0.00526176439598203,4.70232963562012,0.0277777779847383,0.117851130664349,0.161129385232925,0.0237628296017647,6.0,0.0,1.36000001430511,0.0,13.1624612808228,5.671875,0.444171845912933,0.0,4.1522491349481,5.671875,0.230769230769231,4.15224933624268,11.9962491989136
+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%29,4.39421653747559,0.0,11.9949750900269,0.0,2.3888,0.136082768440247,0.0,1.0,0.466634839773178,34.9688529968262,5.0,-0.082136370241642,4.62834453582764,0.0767608880996704,0.311449229717255,0.311654657125473,0.2112747579813,5.0,1.0,1.42700004577637,0.854316294193268,52.4821090698242,6.62993572084481,1.63039898872375,1.0,3.85484830458061,6.62993574142456,0.136363636363636,3.85484838485718,11.9961957931519
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,0.0,2.20812511444092,0.0,0.489099999999999,0.0,0.0,0.0,0.20982725918293,15.9982614517212,2.0,-0.00447875773534179,3.72104740142822,0.0,0.0,0.278729856014252,0.0,0.0,0.0,2.89299988746643,0.0,10.8303689956665,11.0769230769231,1.1329597234726,9.0,13.0909090909091,11.0769233703613,0.769230769230769,13.0909090042114,11.9962329864502
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.793700516223907,0.0,9.12838077545166,0.0,4.168,0.185395404696465,0.365148365497589,1.0,0.331206530332565,14.0050954818726,3.0,-0.00840331241488457,5.974524974823,0.0598527938127518,0.179206877946854,0.103802911937237,0.0391895808279514,12.0,0.0,3.12299990653992,0.16666667163372,16.1632976531982,6.80529300567108,1.26984477043152,0.0,4.30178326474623,6.80529308319092,0.166666666666667,4.30178308486938,11.8500003814697
+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%29,2.52506470680237,1.55976951122284,3.69772696495056,0.0544331036508083,1.4666,0.321975260972977,0.365148365497589,0.0,0.210933685302734,16.0170707702637,5.0,0.301262348890305,3.33990859985352,0.0515597760677338,0.435857951641083,0.335358798503876,0.0492051392793655,0.0,2.0,0.672999978065491,0.25,17.874942779541,4.24489795918367,,3.0,2.34319526627219,4.24489784240723,0.133333333333333,2.34319519996643,11.9989995956421
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,1.0,0.0,4.29827976226807,0.0,0.851,0.0833333358168602,0.0,0.0,0.358156621456146,14.0092792510986,2.0,0.007046930026263,5.67403602600098,0.0277777779847383,0.16666667163372,0.0639757141470909,0.0320750139653683,6.0,0.0,-0.167999997735023,0.16666667163372,2.33237051963806,2.52,0.0154129872098565,0.0,1.48760330578512,2.51999998092651,0.0,1.48760330677032,11.9935512542725
+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%2C1-5H3,3.51675915718079,0.5,17.9223556518555,0.0,3.2375,0.20412415266037,0.0,1.0,0.257540702819824,15.9959268569946,2.0,0.00131367926951498,4.36907863616943,0.0641500279307365,0.102062076330185,0.258716732263565,0.0320750139653683,10.0,0.0,4.98299980163574,0.733593225479126,53.8232002258301,10.518626734843,3.48651432991028,4.0,5.51770095793419,10.518627166748,0.333333333333333,5.51770114898682,11.8500003814697
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.333333343267441,0.0,1.41421353816986,0.0,1.1186,0.0,1.0,1.0,0.337056964635849,15.9982604980469,5.0,-0.0836131647229195,3.37362122535706,0.0,0.0,0.253991484642029,0.0,0.0,0.0,0.92900002002716,0.16666667163372,11.4906749725342,4.7603305785124,0.930290102958679,0.0,4.48,4.76033067703247,0.444444444444444,4.48000001907349,11.9963998794556
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,0.333333343267441,2.82842707633972,0.039283711463213,1.0921,0.102062076330185,0.0,0.0,,16.0007247924805,2.0,0.13036136329174,3.51624727249146,0.0226804614067078,0.102062076330185,0.203258097171783,0.00925925932824612,0.0,1.0,1.057000041008,0.0,2.66418385505676,2.34375,,3.0,1.18518518518519,2.34375,0.142857142857143,1.1851851940155,11.9939661026001
+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%29,2.10257887840271,0.0,10.9631490707397,0.0,-0.1265,0.0833333358168602,0.0,1.0,0.38536873459816,34.9698524475098,3.0,0.148728415369987,4.10146331787109,0.0277777779847383,0.107038088142872,0.295597225427628,0.0320644564926624,5.0,0.0,-0.565999984741211,0.319035589694977,31.9696884155273,9.03125,1.03798806667328,2.0,5.87755102040816,9.03125,0.421052631578947,5.87755107879639,11.9962062835693
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.5,0.0,4.1601676940918,0.0,2.3218,0.0589255653321743,0.0,0.0,0.249256014823914,15.9949169158936,1.0,0.0151210743933916,4.75880908966064,0.0360843911767006,0.235702261328697,0.155949324369431,0.122984565794468,2.0,0.0,1.98199999332428,0.0,10.3283681869507,2.56,0.993223190307617,2.0,2.28571428571429,2.55999994277954,0.0,2.28571438789368,11.8999996185303
+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%29,12.5511426925659,0.0,17.4492378234863,0.0,5.8558,0.168957859277725,0.0,0.0,0.481194794178009,31.9735279083252,9.0,-0.113961592316628,6.39494514465332,0.0629317909479141,0.491633713245392,0.317825496196747,0.171208724379539,11.0,0.0,2.15599989891052,1.34128963947296,66.1468048095703,9.0944,2.71760058403015,0.0,5.50676378772112,9.09440040588379,0.125,5.50676393508911,11.9989995956421
+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%29,7.18623638153076,0.0,0.0,0.0729166641831398,0.5641,0.588782012462616,0.0,0.0,0.848227441310883,34.9739608764648,4.0,-0.171507894992828,5.2109375,0.54183828830719,2.0444324016571,0.267359584569931,1.89923989772797,2.0,0.0,1.2849999666214,2.50982856750488,129.548065185547,4.01388888888889,1.41030502319336,1.0,1.36979785969084,4.01388883590698,0.1,1.36979782581329,11.9985370635986
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,0.0,1.34123075008392,0.0,2.0429,0.0,1.0,1.0,0.301969438791275,15.9982614517212,5.0,-0.0830141082406044,3.36379647254944,0.0,0.0,0.253991901874542,0.0,0.0,0.0,2.33899998664856,0.16666667163372,12.4906749725342,7.63888888888889,0.953942775726318,4.0,6.25,7.63888883590698,0.636363636363636,6.25,11.996319770813
+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%29,0.965489387512207,0.0,3.63971734046936,0.0,-2.3458,0.0,1.41421353816986,1.0,0.394261330366135,15.9992923736572,7.0,-0.0804552808403969,3.21732497215271,0.0,0.0,0.295271992683411,0.0,0.0,0.0,-3.08800005912781,0.402368932962418,14.9889516830444,8.18685121107266,1.39449977874756,3.0,6.9757785467128,8.18685150146484,0.5,6.97577857971191,11.996319770813
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,2.38110160827637,0.0,7.18623638153076,0.0,3.4349,0.122617043554783,1.0,0.0,0.259056210517883,,3.0,0.00809386279433966,,0.0439152084290981,0.297409504652023,,0.100574560463428,6.0,1.0,1.06299996376038,0.484410911798477,25.4913864135742,4.10763888888889,0.722951054573059,0.0,1.96875,4.10763883590698,0.0625,1.96875,
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,1.65096366405487,0.0,10.6178750991821,0.0,2.422,0.151374712586403,0.0,0.0,0.38981169462204,14.0030794143677,1.0,-0.000175877154106274,5.73497915267944,0.0518340393900871,0.282117545604706,0.123880438506603,0.0737416818737984,8.0,0.0,1.67700004577637,0.0833333358168602,8.33237075805664,3.1640625,0.00695415772497654,0.0,1.6,3.1640625,0.0,1.60000002384186,11.8500003814697
+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,2.52506470680237,0.666666686534882,10.1808624267578,0.0628882050514221,3.0257,0.411054402589798,0.577350258827209,0.0,0.473658680915833,15.9969272613525,3.0,0.150061786174774,3.42927932739258,0.104837149381638,0.671273171901703,0.27791365981102,0.120751820504665,7.0,3.0,2.58500003814697,0.358304977416992,24.3769435882568,4.93827160493827,6.55795083730482e-05,0.0,2.29072315558802,4.93827152252197,0.105263157894737,2.29072308540344,11.9884147644043
+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%2C1-5H3,9.73582553863525,0.5,38.9654388427734,0.0833333358168602,10.4663,0.47696790099144,0.0,1.0,0.261978417634964,34.969856262207,3.0,0.133353546261787,4.8863673210144,0.399425983428955,1.06582605838776,0.262490808963776,0.893241763114929,7.0,0.0,4.80000019073486,1.10567438602448,87.629867553711,15.48,4.11373949050903,12.0,7.84765625,15.4799995422363,0.291666666666667,7.84765625,11.8999996185303
+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%29,4.83240985870361,0.0,3.96671056747437,0.0,-2.8439,0.0,1.41421353816986,1.0,0.395383298397064,16.0016536712646,10.0,-0.0366232059895992,3.26925539970398,0.0,0.0,0.236468508839607,0.0,0.0,0.0,-3.41100001335144,0.510085582733154,30.858377456665,8.99173553719008,1.47960102558136,4.0,5.68047337278106,8.99173545837402,0.470588235294118,5.68047332763672,11.9962921142578
+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%2C1-2H3,3.30192732810974,0.0,11.9529457092285,0.0294627826660872,3.7177,0.222222223877907,0.0,0.0,0.18447770178318,15.9989385604858,5.0,0.398305952548981,5.0154275894165,0.0548540242016315,0.312285453081131,0.15946426987648,0.0733043998479843,4.0,1.0,3.28099989891052,0.16666667163372,30.9851036071777,12.3688888888889,1.34846448898315,4.0,7.42439737034332,12.3688888549805,0.52,7.42439746856689,11.8900003433228
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,0.0,0.0,0.111803397536278,0.7015,0.102062076330185,1.0,1.0,0.224911570549011,15.9949169158936,3.0,-0.0246056914329529,3.12324786186218,0.0500000007450581,0.102062076330185,0.097747191786766,0.020412415266037,0.0,1.0,0.46000000834465,0.0,2.66418385505676,2.34375,0.459586054086685,2.0,1.18518518518519,2.34375,0.142857142857143,1.1851851940155,11.8999996185303
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,0.333333343267441,0.0,0.0,0.6331,0.102062076330185,1.0,1.0,0.274273335933685,15.9977855682373,4.0,0.0417371280491352,3.01718497276306,0.0456435456871986,0.0721687823534012,0.0981993824243546,0.020412415266037,0.0,1.0,0.564999997615814,0.0,3.83036923408508,3.11111111111111,0.466068595647812,2.0,1.8,3.11111116409302,0.125,1.79999995231628,11.9969358444214
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,0.0,0.0,0.0,3.8223,0.0,1.0,1.0,0.156223297119141,15.9949188232422,3.0,-0.0211942940950394,3.46332454681396,0.0,0.0,0.097393698990345,0.0,0.0,1.0,4.59000015258789,0.0,18.3289241790771,9.2421875,1.05708587169647,10.0,6.9757785467128,9.2421875,0.0666666666666667,6.97577857971191,11.8999996185303
+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%2C4-5H2,1.65096366405487,0.0,8.40223407745361,0.111803397536278,0.735799999999999,0.272165536880493,2.87443280220032,2.0,0.275888323783875,19.0006065368652,7.0,-0.020808283239603,4.08575487136841,0.103113204240799,0.272165536880493,0.164874985814095,0.069741427898407,5.0,2.0,-0.587999999523163,0.308925569057465,43.3934097290039,7.26643598615917,1.56348240375519,0.0,4.11032990805841,7.2664361000061,0.208333333333333,4.11033010482788,11.9974155426025
+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%29,0.825481832027435,0.793700516223907,4.14186000823975,0.0340206921100616,1.1273,0.151374712586403,0.365148365497589,0.0,0.397728472948074,16.0169982910156,5.0,0.24694661796093,3.3362238407135,0.0348563715815544,0.243120849132538,0.278227478265762,0.0299908090382814,0.0,1.0,2.30399990081787,0.16666667163372,15.0448522567749,5.77777777777778,,3.0,4.38781163434903,5.77777767181396,0.285714285714286,4.3878116607666,11.9989995956421
+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%2C1-2H3,2.94168281555176,0.0,9.5262804031372,0.0,1.7786,0.157617628574371,1.0,2.0,0.284967005252838,16.0168743133545,5.0,0.0449223928153515,3.4320969581604,0.0654083490371704,0.241395398974419,0.23428700864315,0.114277958869934,5.0,1.0,1.36800003051758,0.317509919404984,29.8476505279541,6.43786982248521,1.40538763999939,2.0,3.32179930795848,6.43787002563477,0.157894736842105,3.32179927825928,11.9989995956421
+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%29,6.34884834289551,0.872871577739716,4.26370668411255,0.0340206921100616,2.7788,0.20412415266037,0.817190229892731,0.0,,16.0000076293945,8.0,-0.145696371793747,3.41711711883545,0.0434052012860775,0.407100260257721,0.278107702732086,0.0508345440030098,0.0,2.0,1.70799994468689,0.25,38.2806015014648,8.203125,,3.0,5.55149744338934,8.203125,0.173913043478261,5.55149745941162,11.9962329864502
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,5.26933193206787,0.0,15.0080585479736,0.0,3.8248,0.136082768440247,0.0,0.0,0.525672972202301,34.970157623291,2.0,0.0187403708696365,6.11198806762695,0.0481125228106976,0.350732952356339,0.136612713336945,0.106388509273529,10.0,0.0,1.55599999427795,0.416666656732559,24.1393203735352,5.10416666666667,0.00956003833562136,0.0,2.83111111111111,5.10416650772095,0.0588235294117647,2.83111119270325,11.9985237121582
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.333333343267441,0.0,5.65685415267944,0.0,2.4264,0.0833333358168602,0.0,0.0,0.4679254591465,16.0168704986572,0.0,-0.0142387691885233,3.5094678401947,0.0277777779847383,0.131445854902267,0.175347775220871,0.0402003787457943,5.0,0.0,3.21700000762939,0.16666667163372,7.49455308914185,3.40828402366864,0.0923255681991577,0.0,2.28571428571429,3.40828394889832,0.1,2.28571438789368,11.9989995956421
+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%2918,0.0,0.0,0.0,0.941946685314178,6.223,3.5625,0.0,0.0,1.0,34.9799118041992,0.0,-0.694082379341125,9.8203125,4.06130933761597,11.3125,0.228884190320969,13.5892601013184,0.0,0.0,6.35799980163574,6.40625,321.417358398438,2.33333333333333,1.77187514305115,2.0,0.478710002519526,2.33333325386047,0.0,0.478709995746613,11.9985313415527
+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%29,6.63197565078735,0.0,9.57081317901611,0.0,0.0883,0.113402299582958,0.5,1.0,0.312158733606339,15.9969272613525,5.0,-0.407505929470062,4.37377738952637,0.0414556711912155,0.314383894205093,0.27084031701088,0.0965318158268929,4.0,2.0,0.381000012159348,0.416814535856247,31.4238185882568,5.32544378698225,1.02427637577057,0.0,2.56,5.32544374465942,0.111111111111111,2.55999994277954,11.988395690918
+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%29,2.52506470680237,0.666666686534882,5.69378614425659,0.113077633082867,2.1201,0.287457466125488,0.338061690330505,0.0,,31.9720726013184,5.0,0.155019819736481,3.40932416915894,0.111281804740429,0.499262422323227,0.277917504310608,0.119003258645535,0.0,2.0,0.989000022411346,0.25,22.8837566375732,4.88842975206612,,4.0,2.57142857142857,4.88842964172363,0.1875,2.57142853736877,11.9989995956421
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,0.5,1.41421353816986,0.0,0.7355,0.0,0.0,0.0,0.273187577724457,15.9959173202515,2.0,-0.0217447988688946,3.96330833435059,0.0,0.0,0.285360097885132,0.0,1.0,0.0,0.955999970436096,0.0,3.33209204673767,4.16666666666667,0.210754841566086,0.0,3.84,4.16666650772095,0.5,3.83999991416931,11.789999961853
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,0.0,0.0,0.0,-0.0213,0.0,0.0,1.0,0.416275262832642,34.9701538085938,0.0,0.141528129577637,5.33647203445435,0.0,0.0,0.105477936565876,0.0,0.0,0.0,1.59300005435944,0.0,12.8069496154785,5.14285714285714,0.713966071605682,0.0,5.0,5.14285707473755,0.571428571428571,5.0,11.9985771179199
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,0.0,0.0,0.0,-1.0456,0.0,1.0,1.0,0.272240787744522,16.0169315338135,5.0,0.0912355184555054,3.20545434951782,0.0,0.0,0.17384572327137,0.0,0.0,0.0,-1.692999958992,0.0,9.43529987335205,6.125,0.741105139255524,0.0,4.5,6.125,0.625,4.5,11.9989995956421
+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%29,18.2536315917969,3.92770051956177,35.7020988464355,0.0,-3.49139999999999,0.0,0.0,0.0,0.345384538173676,16.0093593597412,15.0,0.176066890358925,3.94511389732361,0.0,0.0,0.283436745405197,0.0,0.0,0.0,1.73099994659424,0.733301997184753,91.8885192871094,27.5625,4.4367618560791,20.0,24.1229672532858,27.5625,0.63265306122449,24.1229667663574,11.9961042404175
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,0.0,2.14913988113403,0.0,-0.491,0.0,1.0,1.0,0.371431618928909,16.0169315338135,5.0,0.0156038934364915,3.3711256980896,0.0,0.0,0.17403319478035,0.0,1.0,0.0,-1.04100000858307,0.0,12.4355783462524,6.69421487603306,0.690183877944946,1.0,5.28925619834711,6.69421482086182,0.6,5.28925609588623,11.9989995956421
+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%2C1-3H3,5.91708946228027,0.447213590145111,20.5622844696045,0.0721687823534012,4.45,0.428855359554291,0.0,0.0,0.172083988785744,15.9969301223755,3.0,0.00770367262884974,4.0418062210083,0.327493518590927,0.957115232944489,0.258329272270203,0.699958086013794,2.0,0.0,3.77500009536743,1.08504247665405,41.9925537109375,6.02055164954029,1.76967144012451,9.0,2.64412070759625,6.02055168151855,0.0740740740740741,2.64412069320679,11.8999996185303
+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,9.51926708221436,0.0,12.8930206298828,0.0,6.1982,0.16666667163372,0.0,0.0,,34.9720077514648,2.0,-0.067031167447567,6.6611008644104,0.0520833320915699,0.536491930484772,0.168600007891655,0.152568072080612,0.0,1.0,4.15999984741211,0.5,42.8632583618164,4.83555555555556,,12.0,2.4,4.83555555343628,0.0,2.40000009536743,11.9985237121582
+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%2C17H2,17.2629127502441,0.0,14.0497217178345,0.0,3.5692,0.16573129594326,0.0,0.0,0.570268034934998,78.91943359375,3.0,-0.0514332093298435,6.01527261734009,0.0614449754357338,0.453905135393143,0.197130918502808,0.17352993786335,10.0,0.0,1.80400002002716,0.656827688217163,118.756385803223,5.080078125,0.143070444464684,0.0,2.08601177003169,5.080078125,0.0,2.08601188659668,11.9988346099854
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.5,0.0,2.14913988113403,0.0,0.4709,0.0833333358168602,0.0,0.0,0.432215422391891,31.972677230835,4.0,-0.108617559075356,4.76155948638916,0.0166666675359011,0.16666667163372,0.22392526268959,0.0298142395913601,1.0,1.0,-0.27700001001358,0.0,7.77965068817139,2.52,1.39131666188064e-08,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.9985370635986
+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%29,7.27411651611328,1.62648916244507,4.38449954986572,0.0,-2.0775,0.0453609228134155,1.41421353816986,1.0,0.455674350261688,34.9688529968262,10.0,0.164539396762848,3.55236673355103,0.0261891391128302,0.200232788920403,0.236936092376709,0.0653670728206635,0.0,1.0,-1.57200002670288,0.499979764223099,42.746940612793,8.44444444444444,1.29614639282227,4.0,4.49632653061224,8.44444465637207,0.3,4.4963264465332,11.9962682723999
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.0,0.0,1.3176,0.0,0.0,0.0,0.349846035242081,16.0059242248535,1.0,-0.0030517578125,3.51526832580566,0.0,0.0,0.22660993039608,0.0,4.0,0.0,1.5110000371933,0.0,3.33209204673767,6.0,0.104613594710827,0.0,6.0,6.0,0.333333333333333,6.0,11.9886989593506
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.47078,0.0,1.0,1.0,0.378509759902954,16.0168170928955,4.0,-0.0777772441506386,3.0316948890686,0.0,0.0,0.232184827327728,0.0,0.0,0.0,-0.0560000017285347,0.0,4.0517430305481,4.16666666666667,0.57854562997818,0.0,2.66666666666667,4.16666650772095,0.333333333333333,2.66666674613953,11.9989995956421
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,0.0,0.0,0.0,0.6195,0.0,1.0,1.0,0.242888510227203,16.0168151855469,3.0,-0.0252580642700195,2.98603677749634,0.0,0.0,0.173511236906052,0.0,0.0,0.0,0.148000001907349,0.0,1.33209192752838,3.2,0.60213702917099,0.0,3.0,3.20000004768372,0.4,3.0,11.9989995956421
+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%29,1.77103018760681,0.666666686534882,8.66465663909912,0.231455028057098,2.2551,0.534517824649811,0.0,0.0,0.479047656059265,34.9698524475098,3.0,0.15294186770916,4.24156522750854,0.363080412149429,0.611966192722321,0.361884593963623,0.332137167453766,5.0,0.0,2.25799989700317,0.873700141906738,28.8032245635986,4.83555555555556,1.05864787101746,2.0,2.96296296296296,4.83555555343628,0.210526315789474,3.32179927825928,11.9885129928589
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,5.14592981338501,0.0,14.2854290008545,0.0255155190825462,3.1682,0.37359693646431,0.0,0.0,0.353314280509949,15.9949178695679,2.0,-0.0224783755838871,5.70482206344604,0.110759600996971,0.648104131221771,0.135666489601135,0.144879311323166,10.0,1.0,1.21399998664856,0.191638320684433,16.3838348388672,3.53875236294896,0.00594524899497628,0.0,1.546875,3.53875231742859,0.0,1.546875,11.8500003814697
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,0.0,0.0,0.0,0.2629,0.0,0.0,1.0,0.335925161838531,16.0168704986572,1.0,-0.0542560070753098,3.06007313728333,0.0,0.0,0.2341438382864,0.0,0.0,0.0,0.0769999995827675,0.333333343267441,0.0,2.22222222222222,0.269903808832169,0.0,3.0,2.22222232818604,0.2,3.0,11.9989995956421
+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%2C1-4H3,0.793700516223907,1.10520946979523,7.09485530853271,0.0,4.4678,0.0833333358168602,0.0,0.0,0.340867877006531,34.9693794250488,4.0,0.0938657894730568,5.29558801651001,0.0277777779847383,0.100592233240604,0.305258810520172,0.0252291187644005,5.0,0.0,2.3840000629425,0.433012694120407,35.0936393737793,9.20918367346939,1.68400537967682,1.0,7.705112960761,9.20918369293213,0.428571428571429,7.70511293411255,11.9985160827637
+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%2C1-3H3,0.5,0.0,8.09352588653564,0.0,1.5062,0.20412415266037,0.16666667163372,1.0,0.224037528038025,15.9949197769165,2.0,0.245501697063446,5.64162874221802,0.0569202154874802,0.102062076330185,0.132808655500412,0.0284601077437401,9.0,1.0,0.94599997997284,0.488641947507858,30.6572933197021,7.85204081632653,1.72521185874939,0.0,4.49632653061224,7.85204076766968,0.285714285714286,4.4963264465332,11.9883184432983
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.333333343267441,0.0,1.89148318767548,0.0,0.4927,0.0,1.41421353816986,1.0,0.38926637172699,16.0061435699463,6.0,-0.0458924546837807,3.35900282859802,0.0,0.0,0.236933574080467,0.0,1.0,0.0,-0.623000025749207,0.117851130664349,14.1548585891724,6.50887573964497,0.755619406700134,0.0,5.32544378698225,6.50887584686279,0.454545454545455,5.32544374465942,11.9886980056763
+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%2B1,2.24957680702209,0.63245552778244,8.36483192443848,0.0304290316998959,1.5889,0.334369868040085,1.0,1.0,0.410048693418503,15.9969272613525,6.0,-0.00092504604253918,4.78477048873901,0.0887164399027824,0.334931492805481,0.194254517555237,0.0786565616726875,5.0,1.0,0.681999981403351,0.164266422390938,22.5710258483887,6.25,1.22354996204376,2.0,3.72889417360285,6.25,0.222222222222222,3.72889423370361,11.8500003814697
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,0.0,0.0,1.3824,0.0,0.0,0.0,0.625608503818512,34.9701538085938,0.0,0.0043382914736867,4.83736896514893,0.0,0.0,0.128251567482948,0.0,0.0,0.0,1.98599994182587,0.0,0.0,3.0,5.33969188309946e-11,0.0,4.0,3.0,0.0,4.0,11.998706817627
+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%2B1,8.14331722259521,0.0,45.8561210632324,0.0,8.2844,0.435395419597626,0.0,1.0,0.366790652275085,31.9735298156738,7.0,0.0136310057714581,6.05072832107544,0.143186122179031,0.452560126781464,0.315372914075851,0.163336232304573,25.0,0.0,2.68099999427795,1.19935870170593,88.6613540649414,17.4798273597298,1.96579837799072,0.0,10.5217391304348,17.4798278808594,0.215686274509804,10.5217390060425,11.9989995956421
+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%29,12.8613319396973,0.0,25.0843715667725,0.0,4.1754,0.252291202545166,0.0,0.0,0.63248884677887,31.9743843078613,12.0,-0.154966369271278,6.34986352920532,0.0907095670700073,0.527537286281586,0.31914010643959,0.17900425195694,16.0,0.0,-1.82099997997284,1.5820347070694,89.3111724853516,10.285,0.347378760576248,0.0,6.02770083102493,10.2849998474121,0.131578947368421,6.02770090103149,11.9989995956421
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,0.5,0.0,0.0,1.8219,0.0721687823534012,0.5,1.0,0.365184009075165,34.970157623291,4.0,-0.114247798919678,4.2667441368103,0.0433229357004166,0.174230858683586,0.328908264636993,0.0699819251894951,0.0,1.0,0.834999978542328,0.27629292011261,33.3348693847656,5.77777777777778,1.11531734466553,1.0,3.27272727272727,5.77777767181396,0.357142857142857,3.27272725105286,11.9985513687134
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.65096366405487,0.0,8.83114051818848,0.0294627826660872,2.1438,0.234708055853844,0.0,0.0,0.371045917272568,15.9959192276001,2.0,0.0111519182100892,5.35444307327271,0.0580769516527653,0.310301214456558,0.206222757697105,0.0647992268204689,6.0,1.0,2.47099995613098,0.0833333358168602,10.9962759017944,3.80622837370242,0.551491558551788,1.0,1.8595041322314,3.80622839927673,0.153846153846154,1.85950410366058,11.8500003814697
+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%2C3-6H2,0.825481832027435,0.851924121379852,6.41287565231323,0.0840206891298294,0.6506,0.383682519197464,1.21644043922424,2.0,0.401402205228806,16.0064506530762,6.0,0.308429807424545,3.37490010261536,0.11298480629921,0.523541152477264,0.367703557014465,0.107274606823921,3.0,2.0,0.437000006437302,0.359116762876511,24.373498916626,7.1358024691358,0.527531266212463,0.0,3.98615916955017,7.13580226898193,0.25,3.98615908622742,11.9885759353638
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.0,0.0,4.29827976226807,0.0,1.5772,0.0833333358168602,0.0,0.0,0.318148761987686,14.0090999603271,1.0,-0.00265463534742594,5.71616888046265,0.0277777779847383,0.16666667163372,0.0497513934969902,0.0438152849674225,5.0,0.0,0.716000020503998,0.16666667163372,2.16618514060974,2.52,0.10078702121973,0.0,1.48760330578512,2.51999998092651,0.0,1.48760330677032,11.9935121536255
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0,0.0,2.38110160827637,0.0912870913743973,-0.3277,0.201184466481209,1.0,1.0,0.278080523014069,15.9959182739258,4.0,-0.0157069284468889,3.15265345573425,0.0816496610641479,0.16666667163372,0.160603642463684,0.0349240861833096,0.0,1.0,-0.569999992847443,0.0,4.21764993667603,2.52,0.693710148334503,2.0,1.48760330578512,2.51999998092651,0.125,1.48760330677032,11.8999996185303
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.25,0.0,3.18138217926025,0.0,-1.2962,0.0,1.0,1.0,0.316629499197006,16.0169982910156,6.0,0.0700886100530624,3.37953472137451,0.0,0.0,0.17390438914299,0.0,0.0,0.0,-1.90499997138977,0.0,15.3211364746094,6.50887573964497,1.0061457157135,2.0,6.25,6.50887584686279,0.545454545454545,6.25,11.9989995956421
+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%29,5.9316611289978,0.0,17.9952964782715,0.0441941730678082,3.8657,0.37359693646431,0.0,0.0,0.388389676809311,15.9949188232422,2.0,0.00584734976291656,4.78504514694214,0.153896108269691,0.628175258636475,0.137473955750465,0.218667790293694,8.0,0.0,2.59800004959106,0.191638320684433,21.9965553283691,4.93827160493827,0.473139137029648,1.0,2.41975308641975,4.93827152252197,0.0526315789473684,2.419753074646,11.8500003814697
+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%2C1H3,4.32963848114014,1.26491105556488,16.7202339172363,0.0,4.0005,0.185395404696465,0.0,0.0,0.299530357122421,15.9979333877563,4.0,-0.0427294597029686,4.92710399627686,0.0598527938127518,0.168393835425377,0.295319974422455,0.050458237528801,9.0,0.0,3.38800001144409,0.248005643486977,34.645565032959,10.78,1.48629236221313,2.0,6.42804967129291,10.7799997329712,0.375,6.42804956436157,11.8500003814697
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,3.96540641784668,0.0,2.249,0.102062076330185,0.0,,0.273009449243546,12.1500825881958,0.0,-4.63812102680095e-05,5.44758939743042,0.0320750139653683,0.0721687823534012,0.0900528952479362,0.0226804614067078,5.0,0.0,2.93799996376038,0.0,3.0,3.11111111111111,0.444004207849503,1.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8500003814697
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.0,0.0,4.29827976226807,0.0,2.3929,0.0833333358168602,0.0,0.0,0.473711222410202,16.0168170928955,2.0,-0.00345851643942297,3.45618033409119,0.0277777779847383,0.142258897423744,0.130331009626389,0.0402003787457943,5.0,0.0,1.07299995422363,0.117851130664349,6.16246128082275,3.2396694214876,0.0981892347335815,0.0,1.70414201183432,3.23966932296753,0.111111111111111,1.70414197444916,11.9989995956421
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,0.0,1.3584,0.0,0.0,0.0,0.34082418680191,12.2100191116333,0.0,0.0,4.8872218132019,0.0,0.0,0.12646709382534,0.0,2.0,0.0,1.9559999704361,0.0,0.0,3.0,0.0533311441540718,0.0,4.0,3.0,0.333333333333333,4.0,11.789999961853
+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%2C2-3H3,6.9050555229187,0.447213590145111,22.7578048706055,0.0721687823534012,4.0633,0.438638031482697,0.0,0.0,0.228219956159592,16.0061473846436,3.0,-0.00518210418522358,4.34051609039307,0.368305385112762,1.03485023975372,0.333123087882996,0.773914039134979,2.0,0.0,3.98399996757507,1.04595506191254,49.3246421813965,6.55785123966942,1.6212033033371,8.0,2.74934911242604,6.55785131454468,0.0714285714285714,2.74934911727905,11.988395690918
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1.53261888027191,0.0,12.3619976043701,0.0,3.7145,0.16666667163372,0.0,0.0,0.423381984233856,34.9688529968262,2.0,-0.0063239554874599,5.53903722763062,0.0555555559694767,0.284517794847488,0.118355363607407,0.0702150091528893,12.0,0.0,1.82599997520447,0.0,14.7821063995361,5.36507936507936,1.0428546667099,0.0,3.5,5.36507940292358,0.125,3.5,11.8500003814697
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.0,0.0,2.3524,0.0,0.0,0.0,0.820542931556702,34.9701538085938,0.0,0.126409858465195,3.45525002479553,0.0,0.0,0.429661273956299,0.0,0.0,0.0,2.81800007820129,0.866025388240814,0.0,1.85185185185185,0.578815937042236,0.0,2.66666666666667,1.85185182094574,0.166666666666667,2.66666674613953,11.998706817627
+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%29,5.9316611289978,0.0,17.9952964782715,0.0441941730678082,3.7586,0.37359693646431,0.0,0.0,0.531682848930359,19.001256942749,2.0,0.215412691235542,3.26874136924744,0.153896108269691,0.628175258636475,0.484786361455917,0.219937637448311,8.0,0.0,2.99499988555908,0.80401074886322,26.7419090270996,5.65289256198347,0.70289933681488,1.0,3.12244897959184,5.65289258956909,0.136363636363636,3.12244892120361,11.9974021911621
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,0.0,0.0,0.4161,0.0,0.0,0.0,0.442501395940781,16.0168685913086,0.0,0.0,2.50187182426453,0.0,0.0,0.166402727365494,0.0,0.0,0.0,0.34799998998642,0.0,0.0,1.33333333333333,0.223229914903641,0.0,0.0,1.33333337306976,0.0,,11.9999990463257
+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%2C1-3H3,27.5482120513916,2.1991720199585,14.1603002548218,0.0793816149234772,3.0236,0.499485075473785,0.0,0.0,0.241081967949867,16.0025634765625,8.0,-0.32501631975174,5.01822757720947,0.160224080085754,1.02427113056183,0.203467860817909,0.251238137483597,11.0,3.0,2.13199996948242,0.691060602664948,73.2762451171875,7.6018325697626,0.9678036570549,0.0,2.92590027700831,7.60183238983154,0.09375,2.92590022087097,11.996150970459
+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%2C7H2,1.0,0.0,7.35996675491333,0.0,2.2279,0.185395404696465,1.0,1.0,0.228483617305756,15.9949188232422,4.0,-0.0514110624790192,3.59803557395935,0.0893949195742607,0.165963649749756,0.0949622839689255,0.0754867568612099,2.0,2.0,0.523000001907349,0.136082768440247,18.1871910095215,5.18559556786704,1.20310080051422,4.0,2.5344,5.18559551239014,0.133333333333333,2.53439998626709,11.9884376525879
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,1.65096366405487,0.0,5.85380077362061,0.0,1.4058,0.0680413842201233,0.0,0.0,0.456297129392624,15.996922492981,2.0,-0.0120617337524891,3.55406260490417,0.0240562614053488,0.175366476178169,0.260217815637589,0.0354054644703865,6.0,0.0,1.11899995803833,0.333333343267441,10.5462961196899,3.6,0.00559445703402162,0.0,2.21453287197232,3.59999990463257,0.0909090909090909,2.21453285217285,11.8500003814697
+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%29,4.64250040054321,0.0,16.0254917144775,0.0,1.5463,0.253436774015427,0.0,0.0,0.507466495037079,31.9720726013184,9.0,-0.258172333240509,4.3900671005249,0.0766792371869087,0.32819864153862,0.294418752193451,0.0830052196979523,14.0,1.0,0.386000007390976,0.580769538879395,50.1462745666504,10.3469387755102,1.28869903087616,0.0,6.49750096116878,10.3469390869141,0.2,6.49750089645386,11.9883060455322
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,0.0,3.04182171821594,0.0,2.2469,0.102062076330185,1.41421353816986,1.0,0.236934080719948,14.0050859451294,3.0,-0.0525638051331043,5.39664840698242,0.0320750139653683,0.0721687823534012,0.103595890104771,0.0143443830311298,6.0,0.0,0.5,0.0,7.83092641830444,4.79289940828402,0.218476831912994,0.0,3.78698224852071,4.79289960861206,0.181818181818182,3.78698229789734,11.8500003814697
+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,15.1241436004639,1.41714465618134,15.9185342788696,0.0,1.988,0.168957859277725,0.0,0.0,,16.0068874359131,7.0,-0.146527543663979,4.92051410675049,0.0618999414145947,0.533011436462402,0.256984502077103,0.11434417963028,1.0,1.0,0.0280000008642673,0.62265956401825,44.1858177185059,6.48148148148148,,12.0,3.16534777176177,6.48148155212402,0.0416666666666667,3.16534781455994,11.9884796142578
+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%2920,0.0,0.0,0.0,0.941946685314178,4.6182,3.57286286354065,0.0,0.0,0.826937854290009,34.9779205322266,1.0,-0.709297060966492,7.08480787277222,3.82886695861816,10.947527885437,0.227750346064568,11.9094018936157,1.0,0.0,3.7260000705719,5.66212558746338,258.300506591797,2.22222222222222,1.66712784767151,1.0,0.45,2.22222232818604,0.0,0.449999988079071,11.9985313415527
+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%2C1H3,6.72347736358643,0.0,17.8824920654297,0.0,3.8385,0.206930264830589,0.577350258827209,0.0,0.447231948375702,,3.0,-0.0303812120109797,,0.0726673752069473,0.435882389545441,,0.118647456169128,13.0,0.0,6.9210000038147,0.423946142196655,37.8409767150879,7.92,0.642092764377594,0.0,4.15879017013232,7.92000007629395,0.12,4.15879011154175,
+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%29,1.68811810016632,0.333333343267441,8.35253810882568,0.0,2.2385,0.0680413842201233,0.0,0.0,0.277304291725159,15.9987077713013,3.0,0.010251346975565,4.34328508377075,0.0240562614053488,0.184195280075073,0.284284740686417,0.0579334497451782,4.0,0.0,2.58999991416931,0.814774572849274,17.6604595184326,6.9632,0.867755889892578,2.0,5.26748971193416,6.96320009231567,0.333333333333333,5.26748991012573,11.9961862564087
+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%2C15H2,10.4148330688477,0.0,17.832727432251,0.0,2.0442,0.188411757349968,0.0,0.0,0.418070822954178,15.9959230422974,3.0,0.00671388627961278,5.52396297454834,0.0674590393900871,0.421664476394653,0.195505529642105,0.114565081894398,10.0,0.0,0.298000007867813,0.425380796194077,29.6532897949219,4.59183673469388,0.149968490004539,0.0,1.96,4.59183692932129,0.0,1.96000003814697,11.8500003814697
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,1.65096366405487,0.0,5.85380077362061,0.0,2.6118,0.0680413842201233,0.0,,0.216361030936241,12.1500968933105,0.0,-0.00050750479567796,6.00395488739014,0.0240562614053488,0.20412415266037,0.0986799597740173,0.0721687823534012,3.0,0.0,3.25799989700317,0.16666667163372,4.0,2.72222222222222,0.22424179315567,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.8500003814697
+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%29,0.333333343267441,0.0,2.24957680702209,0.0,0.5034,0.0,1.41421353816986,1.0,0.389571696519852,34.9693794250488,6.0,-0.0110470522195101,3.47288584709167,0.0,0.0,0.236433953046799,0.0,0.0,0.0,0.168999999761581,0.117851130664349,19.8262481689453,7.40816326530612,0.963485360145569,1.0,6.12244897959184,7.40816307067871,0.5,6.12244892120361,11.9985628128052
+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%2C5-6H2,12.7888317108154,1.12116694450378,18.8937854766846,0.0510310381650925,1.3205,0.410886287689209,0.0,0.0,0.387560039758682,16.0007972717285,6.0,0.176053449511528,5.07128524780273,0.20584724843502,1.04570031166077,0.13341398537159,0.373236387968063,9.0,1.0,0.753000020980835,0.767676472663879,42.7558479309082,5.25,0.821899116039276,1.0,2.25921521997622,5.25,0.0,2.25921511650085,11.9961776733398
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,1.4012,0.0,0.0,0.0,0.420265972614288,78.9185180664062,0.0,0.0,5.42599678039551,0.0,0.0,0.0830138474702835,0.0,0.0,0.0,1.73599994182587,0.0,0.0,2.0,0.395966619253159,0.0,0.0,2.0,0.0,0.0,11.9989070892334
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,2.52506470680237,0.977846026420593,5.91147565841675,0.0,2.5858,0.0833333358168602,1.0,1.0,0.323718845844269,16.0170001983643,6.0,-0.0389895476400852,3.15487551689148,0.0277777779847383,0.117851130664349,0.367573499679565,0.0226804614067078,6.0,0.0,1.69500005245209,0.25,24.0400447845459,7.43801652892562,0.627718448638916,1.0,5.0176,7.43801641464233,0.352941176470588,5.01760005950928,11.9989995956421
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,0.0680413842201233,1.2796,0.0,0.0,0.0,0.249850869178772,15.9974174499512,1.0,0.0,5.1578631401062,0.0,0.0,0.0796170309185982,0.0,1.0,1.0,0.757000029087067,0.0,0.0,1.44,0.287401109933853,1.0,0.64,1.44000005722046,0.0,0.639999985694885,11.9969358444214
+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%29,8.85754203796387,0.889682471752167,13.104603767395,0.0294627826660872,0.113599999999999,0.267583131790161,0.0,0.0,0.398821204900742,15.9989337921143,6.0,-0.372177600860596,4.42032718658447,0.0843168050050735,0.465643167495728,0.274925321340561,0.150603219866753,6.0,2.0,1.74300003051758,0.500147879123688,36.2536315917969,5.41311134235172,0.775377988815308,0.0,2.3801652892562,5.41311120986938,0.0952380952380952,2.38016533851624,11.8500003814697
+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%29,2.18224716186523,0.0,7.89757919311523,0.0,2.4918,0.170103460550308,0.0,0.0,0.299303561449051,14.0094022750854,4.0,-0.0144907310605049,5.40272903442383,0.0737416818737984,0.256364077329636,0.112328507006168,0.0778678804636002,6.0,1.0,1.38499999046326,0.117851130664349,16.2432613372803,6.07438016528926,0.895008087158203,3.0,3.76923076923077,6.07438039779663,0.117647058823529,3.76923084259033,11.994402885437
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,1.0,0.0559016987681389,-0.3602,0.144337564706802,0.0,0.0,0.332675844430923,31.972677230835,3.0,-0.00447946460917592,6.56010770797729,0.0750000029802322,0.0,0.174878552556038,0.0,0.0,1.0,0.122000001370907,0.0,0.0,1.63265306122449,0.276428073644638,0.0,0.979591836734694,1.63265311717987,0.0,0.979591846466064,11.9985771179199
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,0.0,1.04004192352295,0.0,-0.155,0.0,1.0,1.0,0.404397487640381,16.0169315338135,6.0,-0.111065544188023,3.28581094741821,0.0,0.0,0.233444109559059,0.0,0.0,0.0,-0.5,0.16666667163372,10.8779554367065,5.76,0.819019734859467,1.0,4.48,5.76000022888184,0.555555555555556,4.48000001907349,11.9989995956421
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,3.96540641784668,0.0,0.0,0.0,4.581,0.0,0.0,0.0,0.819050014019012,34.9729766845703,0.0,0.000172497937455773,7.09878921508789,0.0,0.0,0.212491437792778,0.0,1.0,0.0,4.05600023269653,0.496011286973953,35.1359329223633,4.0,0.673551082611084,0.0,3.11111111111111,4.0,0.111111111111111,3.11111116409302,11.9985771179199
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.65096366405487,0.0,5.85380077362061,0.0,1.4058,0.0680413842201233,0.0,,0.527484655380249,16.0169315338135,2.0,-0.0702929496765137,3.59796929359436,0.0240562614053488,0.175366476178169,0.190449684858322,0.0354054644703865,6.0,0.0,1.54799997806549,0.232307806611061,13.9017562866211,3.6,0.00742271682247519,0.0,2.21453287197232,3.59999990463257,0.0909090909090909,2.21453285217285,11.9989995956421
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,0.0,0.0,0.0,0.0806800000000001,0.0,1.0,1.0,0.465607315301895,16.0168151855469,4.0,-0.091814711689949,2.87155532836914,0.0,0.0,0.231914266943932,0.0,0.0,0.0,-0.479000002145767,0.0,1.55346596240997,3.2,0.182768002152443,0.0,3.0,3.20000004768372,0.2,3.0,11.9989995956421
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,0.0,0.0,0.0,0.4636,0.0,0.5,1.0,0.245263978838921,31.9720706939697,3.0,-0.0897039845585823,5.53799533843994,0.0,0.0,0.134554773569107,0.0,0.0,0.0,1.06099998950958,0.235702261328697,2.0,3.06122448979592,0.96810495853424,0.0,2.66666666666667,3.06122446060181,0.166666666666667,2.66666674613953,11.9936571121216
+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%29,6.07259321212769,0.0,13.9972095489502,0.102062076330185,2.6158,0.274971663951874,0.536342144012451,0.0,0.421275943517685,31.9720726013184,4.0,0.042565830051899,4.09755420684814,0.150389090180397,0.528555750846863,0.209645688533783,0.188246607780457,7.0,2.0,2.60400009155273,0.386082768440247,38.3542404174805,7.71349862258953,0.709943950176239,1.0,3.92561983471074,7.71349859237671,0.166666666666667,3.92561984062195,11.9989995956421
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,1.5,0.0,0.0,4.5446,0.0,0.0,0.0,0.171840131282806,30.973762512207,4.0,-0.310027956962585,3.51460242271423,0.0,0.0,0.453915268182755,0.0,0.0,0.0,3.35999989509583,0.0,26.721622467041,11.1111111111111,1.25250947475433,6.0,9.679012345679,11.1111106872559,0.75,9.67901229858398,11.8900003433228
+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%2C1H3,3.10267162322998,0.0,19.2660350799561,0.0,4.5228,0.234708055853844,0.63245552778244,1.0,0.346482217311859,15.9949207305908,4.0,-0.0160179641097784,3.3787534236908,0.0741894543170929,0.358413755893707,0.103269316256046,0.0870464593172073,13.0,1.0,1.53699994087219,0.253933906555176,27.4951095581055,8.203125,1.84348177909851,0.0,4.30839002267574,8.203125,0.166666666666667,4.30839014053345,11.8500003814697
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.0,0.0,1.7875,0.0,0.0,0.0,0.755094170570374,34.9693794250488,0.0,0.0759299248456955,2.96624994277954,0.0,0.0,0.407668083906174,0.0,0.0,0.0,2.40000009536743,0.0,0.0,1.63265306122449,0.485633611679077,0.0,5.33333333333333,1.63265311717987,0.2,5.33333349227905,11.998706817627
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,3.04182171821594,0.0,2.118,0.102062076330185,0.0,,0.507367610931396,15.9959182739258,0.0,-0.0120759401470423,3.49059367179871,0.0320750139653683,0.0589255653321743,0.248806267976761,0.0143443830311298,6.0,0.0,2.89400005340576,0.16666667163372,6.49455308914185,3.2396694214876,2.33778246183647e-06,0.0,2.0,3.23966932296753,0.111111111111111,2.0,11.8500003814697
+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%2C1-3H3,2.94168281555176,0.0,8.81719398498535,0.0,0.4931,0.0680413842201233,0.0,0.0,0.323592185974121,15.9969253540039,3.0,0.0604919455945492,5.00037097930908,0.0240562614053488,0.175366476178169,0.182741731405258,0.0354054644703865,5.0,0.0,0.814999997615814,0.117851130664349,20.4314842224121,5.55765595463138,1.24066865444183,1.0,5.26446280991736,5.55765581130981,0.25,5.26446294784546,11.8500003814697
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.5,0.0,1.41421353816986,0.125,0.9871,0.185892507433891,0.333333343267441,0.0,0.560464203357697,31.9720706939697,2.0,-0.0702171847224236,3.90688014030457,0.118401698768139,0.20412415266037,0.179632470011711,0.0735943987965584,0.0,1.0,0.790000021457672,0.16666667163372,7.13110399246216,2.72222222222222,0.731566786766052,0.0,1.70414201183432,2.72222232818604,0.111111111111111,1.70414197444916,11.9989995956421
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,0.200000002980232,0.0,0.0,-0.0621,0.102062076330185,1.0,1.0,0.210032537579536,15.9959182739258,4.0,0.0658413767814636,3.16474747657776,0.0456435456871986,0.0721687823534012,0.154758095741272,0.020412415266037,0.0,1.0,-0.446000009775162,0.0,4.21764993667603,3.11111111111111,0.503959596157074,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,1.0,0.0,6.6689920425415,0.0510310381650925,2.4328,0.25,0.0,,0.332027405500412,15.9949169158936,1.0,0.00477154599502683,6.25058889389038,0.0867033451795578,0.294627815485001,0.115795120596886,0.0820131227374077,5.0,1.0,1.067999958992,0.0833333358168602,4.33209180831909,2.31952662721893,0.186138361692429,1.0,0.996539792387543,2.31952667236328,0.0,0.996539771556854,11.8500003814697
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,0.0,1.7898,0.0,1.0,1.0,0.199558645486832,16.0168170928955,3.0,-0.021219402551651,3.30513262748718,0.0,0.0,0.173729062080383,0.0,0.0,0.0,1.28699994087219,0.0,7.99655437469482,6.125,0.766754269599915,2.0,4.5,6.125,0.625,4.5,11.9989995956421
+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%2C1-4H3,1.53261888027191,0.0,14.3116302490234,0.0,3.4094,0.16666667163372,0.0,2.0,0.294612258672714,14.0092868804932,2.0,0.0122478641569614,5.9936785697937,0.0555555559694767,0.214076176285744,0.0312850810587406,0.0641289129853249,10.0,0.0,2.9760000705719,0.333333343267441,20.3323707580566,7.1358024691358,2.12705254554749,1.0,4.5,7.13580226898193,0.2,4.5,11.9933195114136
+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%2C6H2,1.0,0.0,6.88320255279541,0.0912870913743973,1.0762,0.234708055853844,0.894427180290222,1.0,0.344470500946045,15.995922088623,4.0,-0.0507097020745277,3.55583953857422,0.13458089530468,0.359116762876511,0.087752528488636,0.137203335762024,2.0,2.0,0.300999999046326,0.136082768440247,18.685188293457,4.68,1.0838702917099,3.0,2.34319526627219,4.67999982833862,0.133333333333333,2.34319519996643,11.9944458007812
+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%29,2.52506470680237,0.75394743680954,6.43187379837036,0.113077633082867,3.0523,0.287457466125488,0.338061690330505,0.0,,31.9720726013184,5.0,0.015651723369956,3.40983009338379,0.107108667492867,0.474854648113251,0.277933925390244,0.114507332444191,0.0,2.0,1.51699995994568,0.25,27.6612510681152,5.55765595463138,,4.0,3.02972651605232,5.55765581130981,0.176470588235294,3.02972650527954,11.9989995956421
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.8291,0.0,0.0,0.0,0.361882597208023,34.9693794250488,1.0,-0.0217280369251966,4.20024538040161,0.0,0.0,0.183878690004349,0.0,0.0,0.0,0.426999986171722,0.0,0.0,3.0,0.368317812681198,0.0,4.0,3.0,0.333333333333333,4.0,11.998706817627
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.25,0.0,2.30940103530884,0.0,0.1478,0.0,1.0,1.0,0.375551462173462,16.0169315338135,5.0,0.0788701996207237,3.34587550163269,0.0,0.0,0.174220487475395,0.0,2.0,0.0,-0.981000006198883,0.0,13.7676706314087,5.625,0.911189258098602,0.0,6.4,5.625,0.5,6.40000009536743,11.9989995956421
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,1.0,0.0,0.0,0.0,-0.46,0.0,0.0,0.0,0.747263312339783,34.9701538085938,2.0,0.100744463503361,4.07099580764771,0.0,0.0,0.304435521364212,0.0,0.0,0.0,0.570999979972839,0.333333343267441,0.0,2.22222222222222,0.506941020488739,0.0,3.0,2.22222232818604,0.2,3.0,11.998706817627
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,1.65096366405487,0.0,8.83114051818848,0.0294627826660872,2.3678,0.234708055853844,0.0,0.0,0.282318741083145,15.9959192276001,2.0,0.00869257375597954,5.32294368743896,0.0580769516527653,0.310301214456558,0.206126391887665,0.0647992268204689,5.0,1.0,2.64800000190735,0.0833333358168602,10.9962759017944,3.80622837370242,0.491490513086319,2.0,1.8595041322314,3.80622839927673,0.153846153846154,1.85950410366058,11.8500003814697
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,1.65096366405487,0.0,5.85380077362061,0.0,0.8596,0.0680413842201233,0.0,0.0,0.254258751869202,15.9949178695679,3.0,0.0269944109022617,4.83090114593506,0.0240562614053488,0.184195280075073,0.0930308029055595,0.0375987067818642,6.0,0.0,0.0719999969005585,0.117851130664349,8.19063568115234,3.40828402366864,0.191743209958076,0.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.9935121536255
+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%2C16-17H2,4.50854015350342,0.0,15.8385400772095,0.0,3.7486,0.136082768440247,0.0,0.0,0.489942103624344,34.970157623291,2.0,0.0321035832166672,6.08218145370483,0.0481125228106976,0.368390560150146,0.136348307132721,0.116352938115597,10.0,0.0,1.65600001811981,0.333333343267441,24.1393203735352,5.76,1.34762632846832,1.0,3.48444444444444,5.76000022888184,0.111111111111111,3.48444437980652,11.9985208511353
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,0.0,1.04004192352295,0.0,1.2627,0.0,1.0,1.0,0.305453777313232,15.9982604980469,5.0,-0.083014041185379,3.3343243598938,0.0,0.0,0.25398251414299,0.0,0.0,0.0,1.20099997520447,0.16666667163372,10.4906749725342,5.76,0.863488912582397,2.0,4.48,5.76000022888184,0.555555555555556,4.48000001907349,11.9963998794556
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,1.65096366405487,0.0,5.85380077362061,0.0,1.5858,0.0680413842201233,0.0,0.0,0.23706641793251,15.9949169158936,2.0,0.00743920495733619,4.77324533462524,0.0240562614053488,0.184195280075073,0.121193401515484,0.0477660782635212,5.0,0.0,0.745000004768372,0.16666667163372,6.8303689956665,3.40828402366864,0.15845713019371,0.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.8500003814697
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.793700516223907,0.81649661064148,6.24414920806885,0.0,3.0605,0.0833333358168602,0.0,0.0,0.328688085079193,34.9688529968262,3.0,0.168839812278748,4.72073125839233,0.0277777779847383,0.142258897423744,0.293838292360306,0.0428372696042061,6.0,0.0,2.39499998092651,0.492799282073975,20.6121978759766,6.07438016528926,1.11506736278534,0.0,4.42361111111111,6.07438039779663,0.3125,4.42361116409302,11.8500003814697
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,0.0,0.0,3.3502,0.0,1.0,1.0,0.144451707601547,16.0168170928955,3.0,-0.0211942940950394,3.42441630363464,0.0,0.0,0.173766374588013,0.0,0.0,0.0,3.56299996376038,0.0,12.3289251327515,10.0833333333333,0.882849156856537,6.0,8.33333333333333,10.0833330154419,0.75,8.33333301544189,11.9989995956421
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.65096366405487,0.0,5.85380077362061,0.0,1.5044,0.0680413842201233,0.0,0.0,0.417262226343155,34.9688529968262,2.0,-0.00374627718701959,5.66568040847778,0.0240562614053488,0.20412415266037,0.160536900162697,0.0550550147891045,6.0,0.0,0.409000009298325,0.16666667163372,6.64409589767456,2.72222222222222,0.0157665833830833,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.8500003814697
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,1.65096366405487,0.0,5.85380077362061,0.0,1.4062,0.0680413842201233,0.0,0.0,0.337783634662628,15.9959182739258,2.0,0.0323517434298992,4.79039001464844,0.0240562614053488,0.20412415266037,0.200962215662003,0.0455728359520435,5.0,0.0,1.47500002384186,0.16666667163372,4.99627590179443,2.72222222222222,0.0922972336411476,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.8500003814697
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,1.0,0.0,0.0,0.9366,0.0,0.0,0.0,,30.973762512207,3.0,-0.193221598863602,1.94624650478363,0.0,0.0,0.425083577632904,0.0,0.0,0.0,-0.741999983787537,0.0,1.0,3.2,,0.0,3.0,3.20000004768372,0.4,3.0,11.9966878890991
+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%29,4.20685720443726,0.0,11.1945810317993,0.0279508493840694,2.0479,0.438349395990372,0.81649661064148,1.0,0.366594523191452,14.0061006546021,3.0,-0.0433683693408966,5.66262340545654,0.121272623538971,0.597037613391876,0.157773166894913,0.122438780963421,7.0,2.0,2.82200002670288,0.366024911403656,20.5232849121094,4.93827160493827,0.549888730049133,0.0,2.29072315558802,4.93827152252197,0.0526315789473684,2.29072308540344,11.8500003814697
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,0.0,0.0,0.0,0.1481,0.0,1.0,1.0,0.298120379447937,16.0168704986572,4.0,0.0263093709945679,3.27668023109436,0.0,0.0,0.173993423581123,0.0,1.0,0.0,-0.368999987840652,0.0,8.71592712402344,6.125,0.778087317943573,0.0,4.5,6.125,0.625,4.5,11.9989995956421
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,1.0,0.0,0.4051,0.0,0.0,0.0,0.200746759772301,15.9974164962769,1.0,0.0,4.17043542861938,0.0,0.0,0.0949969589710236,0.0,0.0,1.0,0.270000010728836,0.0,0.0,0.48,0.333484888076782,1.0,0.16,0.479999989271164,0.0,0.444444447755814,11.9970207214355
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,1.10520946979523,0.0,2.94168281555176,0.0,-2.4155,0.0,0.0,0.0,0.448606967926025,16.0169982910156,5.0,0.0928576365113258,3.1327109336853,0.0,0.0,0.214266538619995,0.0,1.0,0.0,-2.04999995231628,0.16666667163372,11.6841993331909,6.50887573964497,0.857525646686554,1.0,6.25,6.50887584686279,0.545454545454545,6.25,11.9989995956421
+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%2C1H3,1.0,0.0,6.55071020126343,0.0,1.5084,0.102062076330185,0.755928933620453,1.0,0.273983120918274,16.0168743133545,5.0,-0.0698045045137405,3.1620991230011,0.0248451996594667,0.0589255653321743,0.173620998859406,0.0143443830311298,2.0,1.0,-0.563000023365021,0.117851130664349,15.0482978820801,7.30246913580247,1.05020022392273,3.0,5.04,7.30246925354004,0.4,5.03999996185303,11.9989995956421
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.5,0.0,2.14913988113403,0.0,-0.1122,0.0833333358168602,0.0,0.0,0.391133964061737,15.9959182739258,4.0,-0.158524662256241,4.31948900222778,0.0166666675359011,0.16666667163372,0.312512814998627,0.01490711979568,1.0,1.0,-0.90200001001358,0.0,4.66002702713013,2.52,1.34166429077709e-08,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.9886379241943
+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%29,1.55034387111664,0.793700516223907,5.89347696304321,0.0748455226421356,1.0365,0.411866188049316,1.33748066425323,1.0,0.434475660324097,15.9992933273315,5.0,0.213913664221764,3.37423920631409,0.112196035683155,0.523541152477264,0.278264135122299,0.0852115377783775,3.0,2.0,2.05599999427795,0.284517794847488,19.5431289672852,5.76,0.503379344940186,1.0,3.48444444444444,5.76000022888184,0.166666666666667,3.48444437980652,11.9962682723999
+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%2C1H3,0.793700516223907,0.0,11.8647785186768,0.0,2.7778,0.20412415266037,0.0,1.0,0.337207525968552,34.9688529968262,1.0,0.203186631202698,5.62158155441284,0.0641500279307365,0.144337564706802,0.0910941958427429,0.0357750318944454,11.0,0.0,3.43700003623962,0.117851130664349,28.3983058929443,9.9039780521262,2.25917530059814,1.0,6.328125,9.90397834777832,0.363636363636364,6.328125,11.8500003814697
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.333333343267441,0.0,7.16293048858643,0.0,4.102,0.20412415266037,0.0,0.0,0.42809134721756,14.0040864944458,2.0,-0.00281815812923014,6.50909948348999,0.0641500279307365,0.144337564706802,0.103722363710403,0.0286887660622597,12.0,0.0,2.79999995231628,0.0,10.9971113204956,5.77777777777778,1.25258553028107,0.0,3.59183673469388,5.77777767181396,0.133333333333333,3.59183669090271,11.8500003814697
+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,11.2405834197998,0.0,12.0374526977539,0.0,7.274,0.111111111938953,0.0,0.0,0.732493877410889,34.9739570617676,0.0,0.019843515008688,6.86943340301514,0.0416666679084301,0.397483348846436,0.150863498449326,0.162570014595985,10.0,0.0,4.84800004959106,0.707078158855438,62.8463554382324,5.55102040816327,1.18276286125183,0.0,2.65927977839335,5.55102062225342,0.0526315789473684,2.65927982330322,11.9985237121582
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.0,0.0,2.0202,0.0,0.0,0.0,0.550990402698517,34.9701538085938,0.0,0.0264205373823643,5.28791189193726,0.0,0.0,0.110591277480125,0.0,2.0,0.0,1.94000005722046,0.0,5.90347480773926,5.0,0.391965299844742,0.0,5.33333333333333,5.0,0.4,5.33333349227905,11.9985990524292
+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%29,10.8793230056763,0.0,8.77423095703125,0.0416666679084301,2.7455,0.33052721619606,0.0,0.0,0.256255030632019,14.0050935745239,1.0,-0.0591857060790062,5.97975826263428,0.151780605316162,0.722711324691772,0.0992720574140549,0.310428500175476,5.0,2.0,1.24699997901917,0.451980829238892,24.7170867919922,4.03292181069959,1.17398452758789,2.0,1.67521367521368,4.03292179107666,0.0,1.67521369457245,11.8999996185303
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,1.5,0.0,0.0,0.0,-1.8906,0.0680413842201233,0.0,0.0,0.429888159036636,14.0099649429321,3.0,-0.228743344545364,5.31381273269653,0.015625,0.20412415266037,0.183416426181793,0.0234375,0.0,1.0,1.6710000038147,0.0,8.15992832183838,2.72222222222222,0.0341751724481583,0.0,2.0,2.72222232818604,0.0,2.0,11.9947319030762
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,1.5248,0.0,0.0,0.0,0.484594643115997,78.9185180664062,0.0,0.0,5.45749759674072,0.0,0.0,0.0745517313480377,0.0,0.0,0.0,1.72500002384186,0.0,0.0,2.0,1.01083053039019e-09,0.0,0.0,2.0,0.0,0.0,11.9989070892334
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,1.3687,0.0,0.0,0.0,0.467771142721176,34.9693794250488,0.0,0.0,4.77382135391235,0.0,0.0,0.0834903791546822,0.0,0.0,0.0,1.54900002479553,0.0,0.0,2.0,1.56630075576203e-09,0.0,0.0,2.0,0.0,0.0,11.998706817627
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,0.0,1.6866,0.125,0.0,,0.352536886930466,12.1500539779663,0.0,0.0,6.09337520599365,0.0370370373129845,0.0,0.0882962495088577,0.0,6.0,0.0,2.08200001716614,0.0,0.0,2.22222222222222,6.82398582085852e-10,0.0,1.33333333333333,2.22222232818604,0.0,1.33333337306976,11.8500003814697
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,0.5,0.5,0.173800349235535,0.5694,0.433012694120407,0.0,0.0,0.301773428916931,16.0060234069824,2.0,-0.0572047531604767,3.86969661712646,0.131094351410866,0.144337564706802,0.34212663769722,0.0294627826660872,0.0,1.0,0.354999989271164,0.492799282073975,0.0,1.2396694214876,1.0282564163208,0.0,0.666666666666667,1.23966944217682,0.0,0.666666686534882,11.9887399673462
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,0.0,1.31037068367004,0.0,-0.6571,0.0,1.0,1.0,0.305435866117477,16.0169315338135,5.0,0.0811028182506561,3.28509926795959,0.0,0.0,0.173864006996155,0.0,0.0,0.0,-1.23300004005432,0.0,11.6014852523804,5.76,0.903278350830078,1.0,5.53086419753086,5.76000022888184,0.555555555555556,5.53086423873901,11.9989995956421
+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%2C1-4H3,13.1870088577271,0.40824830532074,17.2723503112793,0.0,3.8845,0.224656850099564,0.0,1.0,,15.9969310760498,4.0,-0.232138082385063,5.28758859634399,0.0768057405948639,0.607585906982422,0.154548421502113,0.170689880847931,3.0,2.0,3.75,0.546985328197479,53.0325355529785,6.31065759637188,,9.0,2.82333333333333,6.3106575012207,0.037037037037037,2.82333326339722,11.9932918548584
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.5416,0.0,0.0,0.0,0.308811187744141,15.9979419708252,2.0,0.0,3.88754177093506,0.0,0.0,0.153052613139153,0.0,0.0,0.0,0.32600000500679,0.0,0.0,1.33333333333333,0.174728348851204,0.0,0.0,1.33333337306976,0.0,,11.9966878890991
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,9.1254653930664,0.0,0.0,0.0,5.607,0.0370370373129845,0.0,0.0,0.914204061031342,34.9739570617676,0.0,-0.0473261401057243,7.47172689437866,0.015625,0.222222223877907,0.167216703295708,0.106302507221699,6.0,0.0,4.27799987792969,0.666666686534882,69.986946105957,3.39506172839506,6.83276057955595e-09,0.0,1.5625,3.3950617313385,0.0,1.5625,11.9985628128052
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.333333343267441,0.0,5.65685415267944,0.0,2.9934,0.0833333358168602,0.0,0.0,0.569053709506989,34.9701538085938,0.0,-0.00136178592219949,6.00330066680908,0.0277777779847383,0.16666667163372,0.120973698794842,0.0629940778017044,6.0,0.0,1.97000002861023,0.0,5.90347480773926,2.52,6.19980067284587e-10,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.9985628128052
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,1.0,0.0,0.0,0.0,1.991,0.0,0.0,0.0,0.807429075241089,19.0020332336426,0.0,0.111502200365067,2.65272426605225,0.0,0.0,0.357081592082977,0.0,0.0,0.0,1.182000041008,0.333333343267441,0.0,2.22222222222222,2.40343656088271e-09,0.0,3.0,2.22222232818604,0.0,3.0,11.9978256225586
+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%2C1-6H3,1.97008371353149,0.5,12.6900701522827,0.0,6.0811,0.0589255653321743,0.0,0.0,0.212240010499954,15.9959259033203,2.0,-0.0149074355140328,3.79320883750916,0.0441941730678082,0.218443363904953,0.258701413869858,0.158098042011261,6.0,0.0,6.89799976348877,0.367851138114929,27.9962768554688,10.87109375,1.6277437210083,3.0,8.79238754325259,10.87109375,0.291666666666667,8.79238796234131,11.8900003433228
+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%2C1-2H3,5.00828838348389,0.0,21.1690063476562,0.0,4.8286,0.16666667163372,0.0,0.0,0.309048175811768,15.9959239959717,2.0,-0.00503200432285666,4.86094284057617,0.0555555559694767,0.262891709804535,0.108995750546455,0.0526229776442051,10.0,0.0,4.05200004577637,0.191638320684433,28.6641845703125,7.85204081632653,1.30027365684509,2.0,4.25,7.85204076766968,0.19047619047619,4.25,11.8500003814697
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,6.33538293838501,1.0,0.0,0.0294627826660872,1.1582,0.281063169240952,0.0,0.0,0.734025835990906,34.9710578918457,3.0,-0.34016889333725,4.66787052154541,0.0756222903728485,0.462506860494614,0.313847154378891,0.106373578310013,1.0,1.0,0.917999982833862,0.389911323785782,46.0954704284668,3.1640625,0.464303612709045,0.0,1.6,3.1640625,0.0909090909090909,1.60000002384186,11.9985771179199
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,0.0,4.74510288238525,0.0,1.44,0.102062076330185,1.0,1.0,0.400507181882858,15.9959211349487,4.0,-0.0894711911678314,3.29201984405518,0.0320750139653683,0.0589255653321743,0.255537241697311,0.0160375069826841,5.0,0.0,0.777999997138977,0.232307806611061,13.4354858398438,4.88888888888889,0.9534432888031,0.0,2.77777777777778,4.88888883590698,0.25,2.77777767181396,11.8500003814697
+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%2C1-2H3,5.26933193206787,0.0,15.0080585479736,0.0,3.1348,0.136082768440247,0.0,0.0,0.285993725061417,14.0040884017944,2.0,-0.00530712259933352,5.93190622329712,0.0481125228106976,0.350732952356339,0.109306521713734,0.0999465584754944,8.0,0.0,1.18599998950958,0.416666656732559,16.3323707580566,5.10416666666667,0.573168694972992,0.0,2.83111111111111,5.10416650772095,0.0588235294117647,2.83111119270325,11.8500003814697
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,3.95055055618286,0.666666686534882,6.12046384811401,0.0340206921100616,2.7848,0.20412415266037,0.400000005960464,0.0,,16.0169334411621,3.0,0.265766769647598,3.38606548309326,0.0466586165130138,0.446958005428314,0.277969419956207,0.071328766644001,0.0,2.0,2.51799988746643,0.25,22.1558494567871,5.10416666666667,,6.0,3.02972651605232,5.10416650772095,0.117647058823529,3.02972650527954,11.9989995956421
+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%2C1-6H3,5.91002893447876,2.60954189300537,11.9873542785645,0.127240225672722,1.1109,0.383276641368866,0.0,1.0,0.218657091259956,16.0016689300537,7.0,-0.0712261125445366,4.9506516456604,0.225366085767746,0.594116032123566,0.299705773591995,0.301487296819687,2.0,2.0,0.513999998569489,2.00703620910645,57.5659294128418,10.08,2.25363993644714,4.0,5.25777777777778,10.0799999237061,0.333333333333333,5.25777769088745,11.9961462020874
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.333333343267441,0.0,2.48111128807068,0.0,3.0988,0.0,0.0,1.0,0.430482149124146,34.9693794250488,3.0,-0.0232883598655462,6.17049980163574,0.0,0.0,0.104249462485313,0.0,1.0,0.0,2.74499988555908,0.117851130664349,21.4668483734131,6.50887573964497,0.902109920978546,0.0,5.32544378698225,6.50887584686279,0.545454545454545,5.32544374465942,11.9985437393188
+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%2C1H3,1.0,0.0,6.55071020126343,0.0,1.6577,0.102062076330185,0.755928933620453,1.0,0.305885583162308,16.0168743133545,5.0,-0.0802186280488968,3.15974450111389,0.0248451996594667,0.0589255653321743,0.173576682806015,0.0124225998297334,3.0,1.0,-0.542999982833862,0.117851130664349,15.0482978820801,7.30246913580247,1.02784049510956,2.0,5.04,7.30246925354004,0.4,5.03999996185303,11.9989995956421
+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%2C8-9H2,1.55034387111664,1.44948661327362,8.80964183807373,0.071288488805294,1.2879,0.485744595527649,1.02598559856415,2.0,,16.0171546936035,6.0,0.475537300109863,3.35176467895508,0.138733416795731,0.586881160736084,0.360451966524124,0.113020822405815,0.0,3.0,1.02499997615814,0.284517794847488,30.2314853668213,8.39273356401384,,4.0,4.98866213151927,8.39273357391357,0.2,4.9886622428894,11.9989995956421
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,3.96540641784668,0.0,2.3296,0.102062076330185,0.0,0.0,0.439180463552475,12.1500825881958,0.0,0.0,5.47908926010132,0.0320750139653683,0.0721687823534012,0.0922131165862083,0.0185185186564922,6.0,0.0,2.93700003623962,0.0,3.0,3.11111111111111,1.1924372600447e-09,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8500003814697
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,0.0,1.0,0.0,0.9016,0.0,0.0,0.0,0.24689719080925,31.9720706939697,3.0,-0.0414497964084148,5.28474187850952,0.0,0.0,0.132672294974327,0.0,0.0,0.0,1.17799997329712,0.0,8.67194080352783,5.14285714285714,0.447018951177597,0.0,5.0,5.14285707473755,0.428571428571429,5.0,11.8900003433228
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,0.0,0.5,0.0,0.4825,0.0,1.0,1.0,0.42748036980629,15.9982604980469,5.0,-0.0823924243450165,3.21643424034119,0.0,0.0,0.253964155912399,0.0,0.0,0.0,0.273999989032745,0.16666667163372,7.15830421447754,3.9375,0.531398475170135,0.0,2.8125,3.9375,0.428571428571429,2.8125,11.9965486526489
+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%29,5.97347211837769,0.200000002980232,12.4941129684448,0.0360843911767006,3.2366,0.343013048171997,0.0,0.0,0.253967136144638,31.97483253479,4.0,-0.0616745948791504,5.33178615570068,0.105281695723534,0.538794755935669,0.157524526119232,0.139730125665665,8.0,2.0,-0.702000021934509,0.386082768440247,34.6864929199219,6.40582726326743,1.14332175254822,0.0,3.12244897959184,6.40582704544067,0.136363636363636,3.12244892120361,11.9989995956421
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,0.0,0.0,0.0,-0.018,0.0,1.0,1.0,0.257719427347183,16.0168704986572,4.0,-0.0688305199146271,3.08091640472412,0.0,0.0,0.173539713025093,0.0,0.0,0.0,-0.625999987125397,0.0,5.0517430305481,5.14285714285714,0.806261599063873,1.0,5.0,5.14285707473755,0.571428571428571,5.0,11.9989995956421
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,1.10520946979523,0.0,0.0,0.6574,0.102062076330185,0.0,1.0,0.161058694124222,30.973762512207,5.0,-0.214201137423515,3.62099266052246,0.0456435456871986,0.0510310381650925,0.390082091093063,0.0306339431554079,0.0,1.0,-1.04700005054474,0.27629292011261,16.4278030395508,4.296875,1.40049314498901,0.0,2.25,4.296875,0.25,2.25,11.8999996185303
+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%29,2.52506470680237,0.721124768257141,6.06319618225098,0.113077633082867,2.7477,0.287457466125488,0.458566069602966,0.0,0.210162177681923,31.9720726013184,6.0,0.266496360301971,3.41172909736633,0.111281804740429,0.474854648113251,0.277929544448853,0.113859154284,0.0,2.0,2.51999998092651,0.25,28.0518188476562,6.25,,4.0,3.48444444444444,6.25,0.222222222222222,3.48444437980652,11.9989995956421
+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%29,0.965489387512207,0.142857149243355,6.74402570724487,0.0,1.99,0.0833333358168602,0.0,0.0,0.312194555997849,15.9982614517212,4.0,-0.00546349631622434,4.61833667755127,0.0277777779847383,0.117851130664349,0.232839614152908,0.0252291187644005,6.0,0.0,1.57599997520447,0.0,13.4948320388794,5.671875,0.1422358751297,0.0,4.1522491349481,5.671875,0.307692307692308,4.15224933624268,11.9962682723999
+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%2C1-3H3,10.2642030715942,1.48225665092468,25.1329002380371,0.0867033451795578,3.1069,0.605919063091278,0.0,0.0,0.313517659902573,16.0008125305176,6.0,0.0683135539293289,4.6903076171875,0.384256362915039,1.60370373725891,0.193178728222847,0.926156997680664,5.0,1.0,2.48300004005432,1.59919655323029,81.5191421508789,8.29369797859691,1.81983470916748,9.0,3.22222222222222,8.29369831085205,0.138888888888889,3.22222232818604,11.9961252212524
+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%29,4.67604637145996,0.666666686534882,20.8120422363281,0.0,3.0621,0.234708055853844,0.0,0.0,0.289323061704636,16.0061473846436,3.0,0.148508116602898,4.24600172042847,0.106586590409279,0.349584937095642,0.361901521682739,0.147498190402985,9.0,0.0,4.16200017929077,0.888561725616455,31.9962768554688,7.48611111111111,1.49990940093994,3.0,4.15879017013232,7.48611116409302,0.16,4.15879011154175,11.9884157180786
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.53261888027191,0.0,12.3619976043701,0.0,3.0022,0.16666667163372,0.0,0.0,0.386057108640671,31.9720726013184,3.0,-0.00263429433107376,5.69485330581665,0.0555555559694767,0.284517794847488,0.105317510664463,0.100116394460201,12.0,0.0,0.731000006198883,0.0,15.6719408035278,5.36507936507936,0.769272267818451,0.0,3.5,5.36507940292358,0.125,3.5,11.8500003814697
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,2.94168281555176,0.365148365497589,9.72190475463867,0.0294627826660872,1.6347,0.234708055853844,0.0,0.0,0.345609664916992,15.996922492981,3.0,0.0217187218368053,5.37238645553589,0.0580769516527653,0.301472395658493,0.207053765654564,0.061677772551775,6.0,1.0,0.847000002861023,0.201184466481209,13.6604595184326,4.02216066481994,0.869918465614319,1.0,1.92,4.02216053009033,0.142857142857143,1.91999995708466,11.8500003814697
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,0.0,0.0,1.0816,0.125,0.0,0.0,0.301555812358856,14.0030765533447,1.0,0.00331744039431214,5.71635961532593,0.0286887660622597,0.0,0.145878687500954,0.0,3.0,1.0,-0.0410000011324883,0.0,0.0,2.22222222222222,2.3196640164258e-09,0.0,1.33333333333333,2.22222232818604,0.0,1.33333337306976,11.8500003814697
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.0,0.0,4.29827976226807,0.0,2.4264,0.0833333358168602,0.0,0.0,0.470892876386642,15.9959192276001,0.0,-0.00380472932010889,3.64778113365173,0.0277777779847383,0.131445854902267,0.16107976436615,0.0402003787457943,5.0,0.0,3.00600004196167,0.232307806611061,10.1587371826172,3.40828402366864,0.184323191642761,0.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.8900003433228
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,2.4547,0.0,0.0,0.0,0.817894101142883,78.9204025268555,0.0,0.0,8.25382423400879,0.0,0.0,0.243977874517441,0.0,0.0,0.0,3.08800005912781,0.0,0.0,1.33333333333333,0.628481268882751,0.0,0.0,1.33333337306976,0.0,,11.9998188018799
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,1.0,0.0,0.125156536698341,0.8173,0.25,0.0,0.0,0.458583474159241,31.9720706939697,3.0,-0.0864193812012672,5.98199987411499,0.102189891040325,0.125,0.267782419919968,0.0208594240248203,0.0,1.0,-0.78600001335144,0.0,0.0,1.5,0.60674524307251,1.0,1.18518518518519,1.5,0.0,1.1851851940155,11.9970207214355
+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%29,2.10257887840271,0.0,9.3907413482666,0.0,-0.1391,0.0680413842201233,0.0,0.0,0.441445916891098,15.9979238510132,4.0,0.0268169119954109,3.89729380607605,0.0240562614053488,0.184195280075073,0.283392518758774,0.0354054644703865,7.0,0.0,0.888000011444092,0.16666667163372,11.6604595184326,5.0242214532872,0.832453846931458,0.0,3.7037037037037,5.02422142028809,0.153846153846154,3.70370364189148,11.8500003814697
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,1.0,0.0,4.29827976226807,0.0,1.7232,0.0833333358168602,0.0,0.0,0.436189651489258,31.9748306274414,3.0,0.00722408667206764,6.84830188751221,0.0277777779847383,0.125,0.322031021118164,0.0518641658127308,5.0,0.0,-0.377999991178513,0.436886727809906,15.1608924865723,3.1640625,0.570842087268829,0.0,2.21453287197232,3.1640625,0.0909090909090909,2.21453285217285,11.9989995956421
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.965489387512207,0.0,10.1704950332642,0.0,3.8281,0.185395404696465,0.0,0.0,0.495340555906296,15.9949188232422,2.0,-0.00537424627691507,3.40496802330017,0.0598527938127518,0.19001992046833,0.107915632426739,0.0423489958047867,12.0,0.0,1.54799997806549,0.0,14.1627397537231,5.915,0.620041191577911,0.0,3.5,5.91499996185303,0.1875,3.5,11.8500003814697
+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%29,2.38110160827637,0.0,1.31037068367004,0.0527046285569668,0.4721,0.207336157560349,2.49804949760437,2.0,0.274574011564255,16.0168743133545,7.0,-0.01543696410954,3.43913173675537,0.102627165615559,0.332864671945572,0.174828320741653,0.119389027357101,0.0,1.0,0.00999999977648258,0.298720806837082,23.8999347686768,5.18559556786704,1.88888919353485,1.0,2.5344,5.18559551239014,0.214285714285714,2.53439998626709,11.9989995956421
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,1.7762,0.0,0.0,0.0,0.645502924919128,78.91943359375,0.0,0.0165898129343987,6.54528713226318,0.0,0.0,0.0982715487480164,0.0,0.0,0.0,2.41599988937378,0.0,0.0,3.0,0.400547921657562,0.0,4.0,3.0,0.333333333333333,4.0,11.9989070892334
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,2.0,0.0,2.0714,0.0,0.0,0.0,0.654118299484253,34.9710578918457,0.0,-3.46944695195361e-18,5.65861177444458,0.0,0.0,0.114917285740376,0.0,0.0,0.0,2.37899994850159,0.0,8.71275329589844,3.2,0.718906223773956,1.0,3.0,3.20000004768372,0.4,3.0,11.9986352920532
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.333333343267441,0.0,5.79553556442261,0.0,1.4642,0.185395404696465,0.0,0.0,0.322249978780746,15.9977855682373,2.0,0.081031359732151,4.68258380889893,0.0561312772333622,0.19001992046833,0.10557546466589,0.0408723466098309,6.0,1.0,0.903999984264374,0.0,7.66418409347534,3.6,0.352565735578537,1.0,1.97530864197531,3.59999990463257,0.25,2.5,11.9967565536499
+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%29,1.5,0.0,4.24583578109741,0.0,1.4234,0.0680413842201233,0.0,0.0,0.360716819763184,31.972677230835,4.0,-0.0777667835354805,5.03663396835327,0.0144337564706802,0.184195280075073,0.224180117249489,0.0360260978341103,2.0,1.0,0.88400000333786,0.0,17.113899230957,4.13265306122449,0.42350560426712,2.0,2.84444444444444,4.13265323638916,0.181818181818182,2.84444451332092,11.9984836578369
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.65096366405487,0.0,5.85380077362061,0.0,1.5858,0.0680413842201233,0.0,0.0,0.221239015460014,15.9949169158936,2.0,0.0512384288012981,4.83613586425781,0.0240562614053488,0.184195280075073,0.0929321274161339,0.0477660782635212,5.0,0.0,0.955999970436096,0.117851130664349,7.83064794540405,3.40828402366864,0.162606492638588,0.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.9934787750244
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,0.0,0.81649661064148,0.0,0.6191,0.0,2.37841415405273,1.0,0.458023548126221,16.0169334411621,5.0,-0.135909050703049,3.21959161758423,0.0,0.0,0.237175405025482,0.0,0.0,0.0,1.25399994850159,0.117851130664349,17.6776180267334,6.50887573964497,1.00719952583313,1.0,5.32544378698225,6.50887584686279,0.545454545454545,5.32544374465942,11.9989995956421
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,0.0,0.81649661064148,0.0,0.8726,0.0,1.0,1.0,0.313002675771713,15.9982604980469,5.0,-0.083023726940155,3.29502773284912,0.0,0.0,0.253977745771408,0.0,0.0,0.0,0.632000029087067,0.16666667163372,9.32448959350586,4.83950617283951,0.784934878349304,1.0,3.55555555555556,4.83950614929199,0.5,3.55555558204651,11.9964609146118
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,1.31037068367004,0.0,6.64172744750977,0.040824830532074,1.4844,0.383125245571136,0.0,2.0,0.259011954069138,15.9949188232422,3.0,0.0758760347962379,4.99629163742065,0.150803759694099,0.494860619306564,0.222497880458832,0.161230936646461,6.0,1.0,0.361000001430511,0.334355771541595,17.8269233703613,4.24489795918367,1.39955365657806,2.0,2.02040816326531,4.24489784240723,0.0666666666666667,2.02040815353394,11.9934062957764
+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%29,6.06963872909546,0.0,11.4985065460205,0.0,2.9532,0.136082768440247,0.0,0.0,0.363943547010422,34.9688529968262,6.0,-0.0740996673703194,3.98049855232239,0.0535190440714359,0.348461717367172,0.145626917481422,0.141539007425308,4.0,1.0,0.679000020027161,0.232307806611061,48.7376441955566,10.2222222222222,1.55893349647522,1.0,6.68244575936884,10.222222328186,0.24,6.68244552612305,11.8900003433228
+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,4.50879764556885,0.0,16.1034393310547,0.0,3.0987,0.240950956940651,0.0,0.0,0.389558434486389,15.9949197769165,3.0,0.0234450977295637,5.22161436080933,0.080686129629612,0.352613568305969,0.205900654196739,0.0878422856330872,14.0,0.0,2.65599989891052,0.219821989536285,24.7133178710938,6.63520408163265,1.78918623924255,0.0,3.36596055514974,6.63520431518555,0.0952380952380952,3.36596059799194,11.8500003814697
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.0,0.0,4.74510288238525,0.0,1.7399,0.102062076330185,0.0,0.0,0.321906268596649,15.9949169158936,1.0,0.000553774007130414,4.90233945846558,0.0320750139653683,0.0589255653321743,0.0912720337510109,0.0185185186564922,5.0,0.0,1.11899995803833,0.16666667163372,5.66418409347534,3.2396694214876,0.590137004852295,1.0,2.0,3.23966932296753,0.111111111111111,2.0,11.8500003814697
+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%2C1H3,21.3672943115234,1.44741547107697,16.7302055358887,0.162714943289757,2.2765,0.661460280418396,0.0,0.0,0.324212074279785,15.9999399185181,6.0,-0.382040768861771,4.87101793289185,0.263788491487503,1.16455733776093,0.277479946613312,0.357752442359924,6.0,3.0,0.456000000238419,0.563091933727264,53.1858177185059,5.5,0.989218771457672,2.0,2.08284023668639,5.5,0.037037037037037,2.08284020423889,11.8999996185303
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,2.1425,0.0,0.0,0.0,0.807787954807281,78.9185180664062,0.0,0.0,6.52099990844727,0.0,0.0,0.27433830499649,0.0,0.0,0.0,2.41199994087219,0.0,0.0,1.33333333333333,0.479520052671432,0.0,0.0,1.33333337306976,0.0,,11.9998188018799
+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%29,3.95055055618286,0.666666686534882,3.99735641479492,0.0340206921100616,0.3882,0.20412415266037,0.536342144012451,0.0,,16.0169353485107,4.0,0.115901544690132,3.398029088974,0.0528985671699047,0.446958005428314,0.277953714132309,0.0679118558764458,0.0,2.0,1.74699997901917,0.25,23.4019985198975,5.10416666666667,,3.0,3.02972651605232,5.10416650772095,0.117647058823529,3.02972650527954,11.9989995956421
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,1.0,0.0,0.0,1.1021,0.0,0.0,0.0,0.201028555631638,30.973762512207,3.0,-0.152551680803299,2.7684953212738,0.0,0.0,0.313103824853897,0.0,0.0,0.0,-0.214000001549721,0.0,1.0,2.34375,0.541653692722321,0.0,2.66666666666667,2.34375,0.333333333333333,2.66666674613953,11.9965486526489
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,1.9864,0.0,0.0,0.0,0.811050951480865,34.9710578918457,0.0,0.0,5.93843698501587,0.0,0.0,0.286561369895935,0.0,0.0,0.0,2.07399988174438,0.0,0.0,1.33333333333333,0.450002431869507,0.0,0.0,1.33333337306976,0.0,,11.9994735717773
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,0.0,0.0,0.0,3.7403,0.0,1.0,1.0,0.163445338606834,16.0168190002441,3.0,-0.0256960652768612,3.14517140388489,0.0,0.0,0.173591181635857,0.0,0.0,0.0,4.48899984359741,0.0,10.6644620895386,11.0769230769231,0.938256084918976,8.0,11.0,11.0769233703613,0.769230769230769,11.0,11.9989995956421
+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%29,16.2191200256348,1.31556057929993,6.89236164093018,0.143905058503151,-0.7562,1.08718776702881,0.333333343267441,1.0,0.309534221887589,15.9989433288574,8.0,0.0280036497861147,4.43083429336548,0.58327841758728,2.27339005470276,0.275514304637909,0.980404198169708,4.0,3.0,-0.252000004053116,0.983764111995697,56.5798225402832,5.75,2.1076123714447,3.0,2.07428571428571,5.75,0.148148148148148,2.19809699058533,11.9943437576294
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,0.0,0.0,0.0,0.6545,0.102062076330185,1.0,1.0,0.291107505559921,31.9720706939697,4.0,0.0120705673471093,3.32324814796448,0.136930644512177,0.0721687823534012,0.121190242469311,0.0612372420728207,0.0,1.0,0.714999973773956,0.0,5.77764797210693,3.11111111111111,0.607934594154358,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,9.1254653930664,0.0,0.0,0.0,3.6444,0.0370370373129845,0.0,0.0,0.817620098590851,34.9739570617676,0.0,-0.0746820494532585,7.54407739639282,0.0370370373129845,0.222222223877907,0.146525427699089,0.251976311206818,0.0,0.0,3.83400011062622,0.666666686534882,69.986946105957,3.39506172839506,0.903157353401184,6.0,1.5625,3.3950617313385,0.0,1.5625,11.9985628128052
+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%29,0.0,2.41305565834045,37.7282447814941,0.0,5.7676,0.33791571855545,0.0,0.0,0.522074639797211,31.9750823974609,22.0,-0.122197970747948,5.21805763244629,0.125863581895828,0.897162735462189,0.30017551779747,0.273863315582275,26.0,0.0,-2.9300000667572,2.47303819656372,164.513732910156,19.076893502499,0.891290247440338,0.0,11.0048209366391,19.0768928527832,0.169230769230769,11.0048208236694,11.9961042404175
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,1.0,0.0721687823534012,0.7181,0.144337564706802,0.0,0.0,0.157739534974098,14.0082683563232,1.0,0.00833440199494362,5.49149465560913,0.0721687823534012,0.0,0.0551623143255711,0.0,0.0,1.0,-0.174999997019768,0.0,0.0,1.63265306122449,0.806867122650146,0.0,0.979591836734694,1.63265311717987,0.0,0.979591846466064,11.9946517944336
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,0.0,0.0,0.0,1.0096,0.0,1.0,1.0,0.179799735546112,16.0168151855469,3.0,-0.0203725434839725,3.14579558372498,0.0,0.0,0.173698246479034,0.0,0.0,0.0,0.570999979972839,0.0,3.66418385505676,4.16666666666667,0.700938642024994,0.0,2.66666666666667,4.16666650772095,0.5,2.66666674613953,11.9989995956421
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,1.0,0.0,0.0,0.0,3.0682,0.0,0.0,0.0,0.958716094493866,34.9720077514648,0.0,0.0448405742645264,6.75458335876465,0.0,0.0,0.246189966797829,0.0,0.0,0.0,3.02600002288818,0.333333343267441,0.0,2.22222222222222,4.73488248609044e-10,0.0,3.0,2.22222232818604,0.0,3.0,11.998706817627
+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%29,17.0322761535645,0.708947658538818,40.2944183349609,0.0,9.9246,0.413860529661179,0.0,0.0,0.516126334667206,31.9740791320801,14.0,0.0667069405317307,5.56814384460449,0.145334750413895,0.846838653087616,0.302706837654114,0.269423484802246,27.0,0.0,1.63100004196167,1.69048857688904,123.27668762207,18.092665067542,3.58880996704102,0.0,10.9936224489796,18.0926647186279,0.169491525423729,10.9936227798462,11.8500003814697
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,2.38110160827637,0.825481832027435,2.30940103530884,0.0,1.047,0.0680413842201233,0.0,0.0,0.180482730269432,15.9989643096924,4.0,-0.252439826726913,3.8557140827179,0.0226804614067078,0.184195280075073,0.260687798261642,0.0546201802790165,0.0,1.0,1.24000000953674,0.0,15.2093982696533,4.296875,0.932610154151917,2.0,3.515625,4.296875,0.166666666666667,3.515625,11.9967775344849
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.65096366405487,0.0,5.85380077362061,0.0,1.8856,0.0680413842201233,0.0,0.0,0.223924398422241,14.0030784606934,1.0,0.00116423820145428,5.87873315811157,0.0240562614053488,0.20412415266037,0.139932289719582,0.0620014108717442,4.0,0.0,1.10800004005432,0.16666667163372,4.33237028121948,2.72222222222222,0.16421914100647,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.8500003814697
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,0.0,2.14913988113403,0.0,-1.6847,0.0,1.0,1.0,0.310242086648941,16.016996383667,6.0,0.080247737467289,3.29998850822449,0.0,0.0,0.173885747790337,0.0,0.0,0.0,-2.36500000953674,0.0,13.1549510955811,6.69421487603306,1.07263445854187,1.0,5.28925619834711,6.69421482086182,0.6,5.28925609588623,11.9989995956421
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,1.3956,0.0,0.0,0.0,0.516574859619141,34.9701538085938,1.0,-0.0687064453959465,4.77278184890747,0.0,0.0,0.186238631606102,0.0,0.0,0.0,0.833999991416931,0.0,8.71275329589844,4.0,0.451100260019302,0.0,4.0,4.0,0.5,4.0,11.998706817627
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,0.0,1.31037068367004,0.0,-0.104,0.0,1.41421353816986,1.0,0.292564392089844,16.0169315338135,6.0,-0.0670111775398254,3.34048342704773,0.0,0.0,0.236371263861656,0.0,0.0,0.0,-0.633000016212463,0.117851130664349,14.708324432373,6.69421487603306,1.03097522258759,0.0,4.44444444444444,6.69421482086182,0.5,4.44444465637207,11.9989995956421
+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%2922,22.3797340393066,0.0,0.0,0.0,11.1039,0.0740740746259689,0.0,0.0,0.86932098865509,78.927360534668,1.0,-0.0133869862183928,9.58401584625244,0.03125,0.422748655080795,0.155495092272758,0.319626659154892,12.0,0.0,9.27099990844727,1.20315861701965,493.314270019531,7.08692476260044,1.47742342948914,0.0,3.25443786982249,7.08692455291748,0.0833333333333333,3.2544379234314,11.9988374710083
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,0.0,1.59054148197174,0.0,-1.7748,0.0,0.0,0.0,0.338148295879364,16.0169315338135,4.0,0.0137762976810336,2.96630382537842,0.0,0.0,0.287198930978775,0.0,0.0,0.0,-1.74500000476837,0.0,7.57763814926147,7.11111111111111,0.462499707937241,1.0,7.0,7.11111116409302,0.666666666666667,7.0,11.9989995956421
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,1.5,1.0,0.0,2.6804,0.0,0.0,0.0,0.474609404802322,34.970157623291,4.0,-0.253500878810883,3.13474416732788,0.0,0.0,0.457887351512909,0.0,0.0,0.0,1.20700001716614,0.0,22.2203903198242,4.79289940828402,0.675791501998901,0.0,4.44444444444444,4.79289960861206,0.4,4.44444465637207,11.9985990524292
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,0.0,0.0,0.0,-0.4081,0.0,1.0,1.0,0.257888227701187,16.0168704986572,4.0,0.0271127112209797,3.01596093177795,0.0,0.0,0.173584669828415,0.0,0.0,0.0,-0.984000027179718,0.0,4.21764993667603,4.16666666666667,0.739146888256073,0.0,3.84,4.16666650772095,0.5,3.83999991416931,11.9989995956421
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,0.0,1.9777,0.0,0.0,0.0,0.49403327703476,34.9701538085938,0.0,-0.0365978591144085,5.25948715209961,0.0,0.0,0.087548516690731,0.0,1.0,0.0,2.09899997711182,0.0,8.71275329589844,4.0,0.279278516769409,0.0,4.0,4.0,0.25,4.0,11.9986352920532
+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%29,3.71151256561279,0.381571412086487,10.4897899627686,0.0,0.906599999999999,0.0833333358168602,0.0,0.0,0.506268978118896,78.9183349609375,4.0,0.0099865747615695,4.26273488998413,0.0277777779847383,0.107038088142872,0.304283171892166,0.0252291187644005,8.0,0.0,1.22800004482269,0.232307806611061,47.0218544006348,6.66666666666667,0.794489204883575,0.0,4.42361111111111,6.66666650772095,0.25,4.42361116409302,11.9962329864502
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,0.0,0.0,0.0,1.3418,0.0,1.0,1.0,0.345149308443069,16.0168170928955,3.0,-0.0338809154927731,3.34783816337585,0.0,0.0,0.174141317605972,0.0,2.0,0.0,0.9549999833107,0.0,7.99655437469482,6.125,0.688351392745972,0.0,4.5,6.125,0.625,4.5,11.9989995956421
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,0.0,1.0,0.0,-0.0196,0.0,1.0,1.0,0.259803473949432,16.0168704986572,4.0,0.0180034972727299,3.09585380554199,0.0,0.0,0.173602670431137,0.0,0.0,0.0,-0.523999989032745,0.0,6.38383531570435,3.9375,0.78641277551651,1.0,5.0,3.9375,0.428571428571429,5.0,11.9989995956421
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.5,0.0,2.14913988113403,0.0,-0.1765,0.0680413842201233,1.41421353816986,1.0,0.433315604925156,16.0061435699463,6.0,-0.232845887541771,3.23154306411743,0.025000000372529,0.184195280075073,0.413053452968597,0.032566886395216,0.0,1.0,-0.819000005722046,0.117851130664349,10.4862394332886,3.40828402366864,0.279832601547241,1.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.9887866973877
+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%29,0.965489387512207,0.0,6.29469060897827,0.0,2.4335,0.0833333358168602,0.5,1.0,0.432562589645386,34.9688529968262,3.0,-0.0961920469999313,4.76735353469849,0.0277777779847383,0.142258897423744,0.278573483228683,0.0453859269618988,6.0,0.0,0.754000008106232,0.235702261328697,13.1144771575928,5.0242214532872,0.460579693317413,0.0,3.7037037037037,5.02422142028809,0.230769230769231,3.70370364189148,11.8500003814697
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,1.4215,0.0,0.0,0.0,0.566233694553375,34.9701538085938,0.0,0.0,4.95766448974609,0.0,0.0,0.185354650020599,0.0,0.0,0.0,1.51900005340576,0.0,0.0,2.0,0.319797992706299,0.0,0.0,2.0,0.0,0.0,11.9994735717773
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,0.0,0.0,0.0,3.6548,0.0,1.0,1.0,0.547702491283417,19.0038166046143,3.0,0.00148752145469189,3.11112141609192,0.0,0.0,0.410350888967514,0.0,0.0,0.0,4.00699996948242,0.0,19.8196353912354,7.43801652892562,0.805105745792389,4.0,12.25,7.43801641464233,0.5625,12.25,11.9974756240845
+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%2C1-2H3,5.26933193206787,0.565685451030731,16.784143447876,0.0,3.3054,0.136082768440247,0.0,0.0,0.428948193788528,15.9992961883545,6.0,0.190553590655327,3.39343595504761,0.0481125228106976,0.271017521619797,0.338548570871353,0.0652146935462952,10.0,0.0,5.04400014877319,0.25,35.9856605529785,9.33333333333333,0.65385627746582,0.0,4.75,9.33333301544189,0.217391304347826,4.75,11.9961776733398
+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%29,5.9316611289978,1.24080646038055,4.27112150192261,0.0453609228134155,-2.9253,0.326092690229416,1.0,1.0,0.337268233299255,16.0,9.0,-0.234380409121513,4.30835771560669,0.115754850208759,0.601661562919617,0.17237862944603,0.145443856716156,0.0,2.0,-1.72200000286102,0.437684178352356,29.1673641204834,5.32544378698225,0.95729261636734,3.0,2.56,5.32544374465942,0.111111111111111,2.55999994277954,11.9962921142578
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.5,0.0,2.30940103530884,0.0,0.7822,0.0555555559694767,1.0,2.0,0.204225718975067,16.0168170928955,3.0,0.0512915141880512,3.37713432312012,0.0333333350718021,0.205950379371643,0.173829406499863,0.114907123148441,0.0,1.0,0.517000019550323,0.272165536880493,10.5227279663086,3.6,1.27599012851715,2.0,1.97530864197531,3.59999990463257,0.0909090909090909,1.9753086566925,11.9989995956421
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,0.0,1.0,0.0,1.5848,0.0,0.0,0.0,0.372185885906219,16.0168704986572,0.0,-0.0162322614341974,3.30446767807007,0.0,0.0,0.170593649148941,0.0,0.0,0.0,1.08500003814697,0.235702261328697,2.66418385505676,3.06122448979592,0.618882656097412,2.0,2.66666666666667,3.06122446060181,0.333333333333333,2.66666674613953,11.9989995956421
+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%2C1H3,4.68954133987427,0.0,18.2539119720459,0.0288675129413605,3.9178,0.451859205961227,0.0,2.0,0.336389869451523,15.9959259033203,4.0,-0.0513858273625374,5.30177450180054,0.137000188231468,0.63146436214447,0.234621196985245,0.149133294820786,12.0,1.0,2.36999988555908,0.433583050966263,42.7606887817383,8.39273356401384,1.83251643180847,3.0,3.81944444444444,8.39273357391357,0.2,3.81944441795349,11.8500003814697
+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,6.37087631225586,0.721124768257141,25.5196952819824,0.0255155190825462,3.5601,0.492833852767944,0.0,0.0,0.43119353055954,15.9979343414307,4.0,-0.0209609065204859,4.90078210830688,0.148728296160698,0.861536383628845,0.295191198587418,0.193665519356728,14.0,1.0,1.61300003528595,0.611773610115051,47.9851036071777,6.9575,2.02137470245361,0.0,3.02140309155767,6.95749998092651,0.0740740740740741,3.02140307426453,11.8500003814697
+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%29,2.52506470680237,0.666666686534882,5.69378614425659,0.113077633082867,2.723,0.287457466125488,1.24957597255707,1.0,,31.9720726013184,5.0,0.246934324502945,3.41429138183594,0.111281804740429,0.464041620492935,0.277926117181778,0.113859154284,0.0,2.0,1.76800000667572,0.25,30.5556964874268,5.76,,4.0,3.48444444444444,5.76000022888184,0.222222222222222,3.48444437980652,11.9989995956421
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.5,0.5,2.0,0.117354027926922,0.3218,0.16666667163372,0.0,0.0,0.364107519388199,15.9977836608887,2.0,-0.0263363141566515,3.4194347858429,0.0340206921100616,0.0,0.281163245439529,0.0,0.0,1.0,0.321000009775162,0.0,1.33209192752838,1.25,0.552175760269165,2.0,0.75,1.25,0.0,0.75,11.9969358444214
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,0.0,1.31037068367004,0.0,0.7448,0.0,1.0,1.0,0.405809789896011,16.0168724060059,4.0,0.0163557380437851,3.34685683250427,0.0,0.0,0.17405204474926,0.0,2.0,0.0,-0.0130000002682209,0.0,10.8821125030518,5.76,0.890319406986237,0.0,5.53086419753086,5.76000022888184,0.555555555555556,5.53086423873901,11.9989995956421
+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%29,4.11402320861816,1.26253235340118,10.751633644104,0.0733043998479843,3.3799,0.234708055853844,0.0,0.0,,16.0016937255859,4.0,0.0113497218117118,3.41343760490417,0.0544982254505157,0.339345902204514,0.27817490696907,0.0521887913346291,1.0,2.0,2.62199997901917,0.370790809392929,27.8153190612793,6.43786982248521,,6.0,3.75,6.43787002563477,0.210526315789474,3.75,11.9937677383423
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,2.38110160827637,0.0,5.88526725769043,0.0,1.7217,0.102062076330185,1.0,1.0,0.360317379236221,16.0168724060059,4.0,0.0253563448786736,3.37545418739319,0.0320750139653683,0.0589255653321743,0.17385445535183,0.0185185186564922,5.0,0.0,0.671000003814697,0.343418926000595,17.7124824523926,5.77777777777778,1.42538261413574,2.0,3.27272727272727,5.77777767181396,0.285714285714286,3.27272725105286,11.9989995956421
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.38110160827637,0.0,4.58575630187988,0.0,2.8578,0.0680413842201233,0.0,0.0,0.57096141576767,15.9979257583618,0.0,0.00485660415142775,3.71671867370605,0.0240562614053488,0.146608799695969,0.164609462022781,0.0455728359520435,5.0,0.0,2.68199992179871,0.429300367832184,20.6774616241455,4.48148148148148,0.25259917974472,0.0,2.47933884297521,4.48148155212402,0.153846153846154,2.47933888435364,11.8900003433228
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,0.0,3.04182171821594,0.0,1.2688,0.102062076330185,0.0,,0.322327673435211,14.003077507019,1.0,-0.000180991701199673,5.40718269348145,0.0320750139653683,0.102062076330185,0.0978959873318672,0.0185185186564922,6.0,0.0,0.535000026226044,0.0,1.16618525981903,2.34375,0.00881668832153082,0.0,1.5,2.34375,0.0,1.5,11.8500003814697
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.65096366405487,0.333333343267441,5.85380077362061,0.0456435456871986,1.7088,0.253436774015427,0.0,0.0,0.409269422292709,16.0169315338135,2.0,0.0242553763091564,3.57327485084534,0.0735306888818741,0.244929805397987,0.175470590591431,0.0750136449933052,6.0,0.0,1.20899999141693,0.0833333358168602,13.519003868103,4.296875,0.0869079977273941,0.0,2.49307479224377,4.296875,0.166666666666667,2.49307489395142,11.9989995956421
+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%2C5-8H2,1.53261888027191,0.0,10.8086843490601,0.0,1.2418,0.25,0.0,0.0,0.291955649852753,15.9989681243896,4.0,0.11322183907032,4.70726680755615,0.0758903026580811,0.353553384542465,0.107248842716217,0.0782360136508942,6.0,2.0,0.569999992847443,0.0,17.1028366088867,5.10416666666667,0.510223031044006,2.0,2.83111111111111,5.10416650772095,0.333333333333333,3.76923084259033,11.996711730957
+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%29,1.19055080413818,0.0,2.22550916671753,0.079056940972805,1.9203,0.151374712586403,0.721124768257141,0.0,0.475538462400436,31.9720726013184,5.0,-0.178969472646713,3.9799542427063,0.0748838111758232,0.232307806611061,0.228400766849518,0.0663094148039818,0.0,1.0,1.09899997711182,0.16666667163372,22.2126979827881,5.77777777777778,0.536984503269196,0.0,3.96,5.77777767181396,0.285714285714286,3.96000003814697,11.9989995956421
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,1.5,0.0,0.0,2.8607,0.0,0.0,0.0,0.476328909397125,34.9710578918457,4.0,-0.0550851002335548,3.52768158912659,0.0,0.0,0.4540795981884,0.0,0.0,0.0,1.60500001907349,0.0,37.8250007629395,8.32,0.87349808216095,0.0,7.04,8.31999969482422,0.692307692307692,7.03999996185303,11.9985628128052
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0166,0.0,0.0,0.0,0.21927747130394,15.9974164962769,1.0,0.0,3.54168629646301,0.0,0.0,0.0920329913496971,0.0,0.0,1.0,-0.189999997615814,0.0,0.0,0.222222222222222,0.239530131220818,0.0,0.0,0.222222223877907,0.0,0.0,11.997163772583
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,0.0,0.0,0.0,1.2752,0.0,0.0,0.0,0.452324569225311,31.9742794036865,2.0,-0.00359480432234704,5.09762191772461,0.0,0.0,0.278419822454453,0.0,1.0,0.0,1.72099995613098,0.0,3.66978526115417,5.0,0.420387774705887,0.0,5.33333333333333,5.0,0.4,5.33333349227905,11.9971828460693
+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%29,5.76800155639648,0.0,19.1076068878174,0.0,6.0215,0.23814482986927,0.679617702960968,0.0,0.546991229057312,,3.0,-0.116598188877106,,0.0801875367760658,0.329094469547272,,0.0944978967308998,18.0,0.0,6.52899980545044,0.783269762992859,60.392936706543,10.7448015122873,2.1237461566925,0.0,6.75,10.7448015213013,0.21875,6.75,
\ No newline at end of file
diff --git a/cv/data/csv/RAT_constitutional.csv b/cv/data/csv/RAT_constitutional.csv
index 064f53e..3cc4cfe 100644
--- a/cv/data/csv/RAT_constitutional.csv
+++ b/cv/data/csv/RAT_constitutional.csv
@@ -1,512 +1,512 @@
-SMILES,nHBDon,nB,nAtom,ALogP,nRotB,MLogP,XLogP,naAromAtom,nAromBond,AMR,nAtomLC,LipinskiFailures,nAtomLAC,nAtomP,ALogp2
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,11.0,18.0,1.94780004024506,0.0,2.55999994277954,3.22399997711182,10.0,11.0,49.1528015136719,0.0,0.0,0.0,10.0,3.7939248085022
-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%29,1.0,18.0,24.0,0.318199992179871,3.0,1.57000005245209,1.75300002098083,10.0,10.0,26.1991996765137,4.0,0.0,2.0,16.0,0.101251237094402
-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%29,2.0,21.0,35.0,-0.83380001783371,5.0,1.67999994754791,2.2260000705719,5.0,5.0,49.9392013549805,5.0,0.0,2.0,10.0,0.695222437381744
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,18.0,22.0,4.25909996032715,1.0,2.23000001907349,4.27099990844727,12.0,12.0,83.0523986816406,0.0,0.0,0.0,12.0,18.1399326324463
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,1.0,5.0,11.0,-0.641600012779236,1.0,1.57000005245209,-0.861999988555908,0.0,0.0,17.0060005187988,2.0,0.0,0.0,0.0,0.411650568246841
-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%29,2.0,18.0,29.0,0.0842000022530556,2.0,2.23000001907349,2.11100006103516,6.0,6.0,64.2021026611328,2.0,0.0,2.0,8.0,0.00708964001387358
-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%29,1.0,19.0,26.0,-0.639100015163422,4.0,1.46000003814697,1.18900001049042,5.0,10.0,24.550199508667,5.0,0.0,2.0,8.0,0.408448815345764
-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%29,2.0,13.0,25.0,-0.816699981689453,2.0,1.78999996185303,1.42299997806549,0.0,0.0,44.8168983459473,2.0,0.0,2.0,8.0,0.666998863220215
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,1.0,8.0,17.0,-0.487800002098083,1.0,1.46000003814697,-0.642000019550323,0.0,0.0,30.8059005737305,2.0,0.0,0.0,3.0,0.237948834896088
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,2.0,9.0,16.0,-0.621299982070923,0.0,1.78999996185303,0.409000009298325,6.0,6.0,42.771598815918,0.0,0.0,0.0,8.0,0.386013686656952
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,12.0,24.0,1.46350002288818,4.0,2.11999988555908,1.39699995517731,6.0,6.0,53.2535018920898,6.0,0.0,2.0,6.0,2.14183235168457
-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%2C3-4H2,0.0,19.0,27.0,2.72370004653931,3.0,1.67999994754791,2.76999998092651,0.0,0.0,77.7978973388672,7.0,0.0,2.0,5.0,7.41854190826416
-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%2C15-18H2,4.0,22.0,32.0,-3.28999996185303,0.0,2.33999991416931,-1.60000002384186,12.0,12.0,81.9224014282227,0.0,0.0,0.0,20.0,10.8240995407104
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.0,10.0,21.0,0.757499992847443,2.0,1.67999994754791,0.722000002861023,0.0,0.0,45.0453987121582,3.0,0.0,2.0,0.0,0.57380622625351
-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%2C1H3,1.0,20.0,31.0,0.948599994182587,2.0,2.77999997138977,1.75199997425079,12.0,12.0,76.3904037475586,5.0,0.0,2.0,16.0,0.899841964244843
-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%2C1-4H3,0.0,28.0,66.0,-0.770600020885468,16.0,3.66000008583069,7.65399980545044,6.0,6.0,106.09700012207,11.0,2.0,7.0,12.0,0.59382438659668
-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%29,4.0,15.0,28.0,-0.155000001192093,2.0,1.89999997615814,-0.528999984264374,6.0,6.0,64.4610977172852,2.0,0.0,0.0,7.0,0.0240250006318092
-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%29,2.0,26.0,45.0,0.228000000119209,5.0,2.55999994277954,-0.0810000002384186,12.0,12.0,102.843399047852,3.0,0.0,0.0,9.0,0.0519840009510517
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,2.0,5.0,0.774999976158142,0.0,1.35000002384186,1.38199996948242,0.0,0.0,11.5198001861572,3.0,0.0,0.0,0.0,0.600624978542328
-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%2C2H3,2.0,25.0,46.0,1.51349997520447,0.0,3.44000005722046,3.49300003051758,6.0,6.0,88.3620986938477,2.0,0.0,2.0,7.0,2.29068231582642
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,1.0,7.0,8.0,3.37639999389648,1.0,1.01999998092651,3.88199996948242,0.0,0.0,41.8779983520508,8.0,0.0,2.0,0.0,11.4000768661499
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,1.0,9.0,20.0,-0.492900013923645,5.0,1.46000003814697,-0.377000004053116,0.0,0.0,33.7461013793945,10.0,0.0,4.0,3.0,0.242950409650803
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.0,8.0,14.0,0.277200013399124,0.0,1.89999997615814,1.08299994468689,6.0,6.0,34.1668014526367,0.0,0.0,0.0,8.0,0.076839841902256
-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%2C1-5H3,2.0,28.0,58.0,0.471199989318848,9.0,2.89000010490417,0.90499997138977,0.0,0.0,99.7536010742188,12.0,0.0,5.0,5.0,0.222029432654381
-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%2C1-2H3,0.0,22.0,35.0,1.29530000686646,3.0,3.0,2.67700004577637,12.0,12.0,84.1917037963867,7.0,0.0,2.0,17.0,1.67780208587646
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,2.0,14.0,23.0,1.85249996185303,1.0,2.67000007629395,2.57100009918213,12.0,12.0,61.0769004821777,0.0,0.0,0.0,13.0,3.43175625801086
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,8.0,14.0,0.278899997472763,1.0,1.89999997615814,0.377000004053116,6.0,6.0,36.4939994812012,1.0,0.0,0.0,6.0,0.0777852088212967
-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%29,6.0,21.0,38.0,-1.46589994430542,2.0,1.57000005245209,-0.757000029087067,0.0,0.0,64.421501159668,1.0,1.0,0.0,4.0,2.14886283874512
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,8.0,12.0,0.336699992418289,1.0,1.24000000953674,-0.323000013828278,0.0,0.0,24.3743000030518,2.0,0.0,0.0,6.0,0.113366886973381
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.0,3.0,9.0,0.555599987506866,0.0,1.46000003814697,0.742999970912933,0.0,0.0,20.3145999908447,4.0,0.0,2.0,2.0,0.30869135260582
-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%2C1-2H3,1.0,18.0,32.0,1.60930001735687,2.0,2.67000007629395,2.45900011062622,12.0,12.0,72.6808013916016,2.0,0.0,0.0,15.0,2.58984637260437
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,12.0,29.0,-0.134900003671646,8.0,1.78999996185303,2.22900009155273,0.0,0.0,44.2860984802246,13.0,0.0,5.0,6.0,0.0181980095803738
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,10.0,17.0,-0.224000006914139,2.0,1.67999994754791,-0.446999996900558,6.0,6.0,40.3876991271973,4.0,0.0,0.0,9.0,0.0501759983599186
-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%2C1H3,1.0,27.0,39.0,-1.72850000858307,1.0,2.67000007629395,0.754999995231628,6.0,6.0,79.405403137207,2.0,0.0,0.0,11.0,2.98771214485168
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,2.0,8.0,14.0,0.277200013399124,0.0,1.89999997615814,0.653999984264374,6.0,6.0,34.1668014526367,0.0,0.0,0.0,8.0,0.076839841902256
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,4.0,17.0,30.0,-2.37120008468628,1.0,2.33999991416931,-0.582000017166138,12.0,12.0,73.6706008911133,0.0,0.0,0.0,16.0,5.62258958816528
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,2.0,4.0,10.0,0.57150000333786,1.0,1.35000002384186,0.497000008821487,0.0,0.0,15.5243997573853,5.0,0.0,0.0,4.0,0.326612263917923
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,8.0,18.0,-0.954599976539612,1.0,1.67999994754791,0.818000018596649,0.0,0.0,26.8162994384766,2.0,0.0,0.0,3.0,0.911261141300201
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,14.0,29.0,0.0841000005602837,5.0,1.46000003814697,0.834999978542328,0.0,0.0,55.7243003845215,7.0,0.0,2.0,5.0,0.0070728100836277
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,3.0,9.0,15.0,-0.118600003421307,4.0,1.01999998092651,-0.767000019550323,0.0,0.0,28.9158992767334,10.0,0.0,2.0,6.0,0.0140659604221582
-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,1.0,19.0,25.0,0.933700025081635,0.0,2.67000007629395,0.708999991416931,12.0,12.0,69.3286972045898,0.0,0.0,0.0,17.0,0.87179571390152
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,1.0,7.0,13.0,-0.602800011634827,1.0,1.78999996185303,0.382999986410141,5.0,5.0,8.89589977264404,2.0,0.0,0.0,5.0,0.363367825746536
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,2.0,6.0,12.0,0.425300002098083,2.0,1.12999999523163,-0.149000003933907,0.0,0.0,22.8313007354736,7.0,0.0,0.0,6.0,0.180880084633827
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.0,16.0,32.0,-1.69229996204376,3.0,1.89999997615814,0.188999995589256,0.0,0.0,56.4845008850098,1.0,0.0,0.0,5.0,2.86387920379639
-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%2C1-2H3,2.0,19.0,34.0,-0.975000023841858,3.0,2.55999994277954,0.882000029087067,12.0,12.0,79.8580017089844,2.0,0.0,0.0,16.0,0.950625002384186
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,5.0,18.0,0.981800019741058,1.0,1.89999997615814,1.32000005245209,0.0,0.0,26.8162994384766,6.0,0.0,0.0,0.0,0.963931262493134
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,3.0,12.0,1.79589998722076,0.0,1.89999997615814,1.84800004959106,0.0,0.0,19.9312992095947,4.0,0.0,3.0,2.0,3.22525691986084
-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%29,3.0,32.0,58.0,0.716099977493286,8.0,3.44000005722046,2.04299998283386,12.0,12.0,121.12149810791,11.0,0.0,7.0,7.0,0.512799203395844
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,2.0,10.0,22.0,0.0143999997526407,5.0,1.35000002384186,-0.633000016212463,0.0,0.0,38.9272994995117,11.0,0.0,2.0,6.0,0.000207360004424118
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,13.0,27.0,1.2393000125885,4.0,2.45000004768372,2.54399991035461,6.0,6.0,57.9244995117188,3.0,0.0,3.0,8.0,1.53586447238922
-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,0.0,22.0,28.0,-0.0465999990701675,1.0,2.89000010490417,6.95699977874756,16.0,19.0,2.88579988479614,3.0,0.0,0.0,19.0,0.00217155995778739
-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%2C1H3,5.0,28.0,36.0,-1.13530004024506,1.0,2.77999997138977,1.65199995040894,12.0,12.0,90.2273025512695,2.0,0.0,0.0,18.0,1.28890609741211
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,1.0,11.0,21.0,-0.469199985265732,2.0,1.35000002384186,-0.153999999165535,0.0,0.0,39.0746002197266,2.0,0.0,0.0,3.0,0.220148637890816
-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%29,4.0,17.0,31.0,1.86329996585846,7.0,2.00999999046326,2.32599997520447,6.0,6.0,61.6183013916016,11.0,0.0,3.0,6.0,3.47188687324524
-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,0.0,19.0,25.0,1.2878999710083,3.0,2.11999988555908,4.76300001144409,12.0,12.0,15.7361001968384,3.0,0.0,0.0,16.0,1.65868639945984
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,2.0,10.0,24.0,-0.478100001811981,6.0,1.57000005245209,1.76999998092651,0.0,0.0,36.4803009033203,11.0,0.0,5.0,6.0,0.228579610586166
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,2.0,12.0,29.0,-2.05229997634888,3.0,2.11999988555908,1.39100003242493,0.0,0.0,41.7888984680176,4.0,0.0,2.0,3.0,4.21193552017212
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,12.0,19.0,0.767099976539612,0.0,2.23000001907349,0.76800000667572,6.0,6.0,44.7696990966797,0.0,0.0,0.0,9.0,0.588442385196686
-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%29,1.0,17.0,29.0,1.89709997177124,2.0,2.77999997138977,2.74399995803833,12.0,12.0,72.6998977661133,4.0,0.0,2.0,15.0,3.59898829460144
-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%29,4.0,16.0,33.0,1.18340003490448,3.0,1.67999994754791,0.544000029563904,0.0,0.0,60.3378982543945,6.0,0.0,3.0,4.0,1.40043556690216
-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%29,3.0,17.0,28.0,-0.47189998626709,3.0,1.67999994754791,2.20499992370605,6.0,6.0,19.2633991241455,2.0,0.0,0.0,9.0,0.222689613699913
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,14.0,20.0,-0.0697999969124794,8.0,0.469999998807907,0.976000010967255,0.0,0.0,25.5303001403809,15.0,0.0,3.0,4.0,0.00487203989177942
-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%29,3.0,55.0,89.0,3.1363000869751,13.0,3.99000000953674,0.791000008583069,24.0,24.0,216.126693725586,4.0,2.0,2.0,23.0,9.83637809753418
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,5.0,11.0,2.49469995498657,2.0,1.46000003814697,3.0550000667572,0.0,0.0,35.636100769043,6.0,0.0,3.0,0.0,6.2235279083252
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,10.0,18.0,-0.486900001764297,2.0,1.24000000953674,-0.017000000923872,0.0,0.0,33.8841018676758,2.0,0.0,0.0,3.0,0.237071603536606
-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,2.0,20.0,26.0,0.370599985122681,0.0,2.55999994277954,0.206000000238419,12.0,12.0,70.934196472168,0.0,0.0,0.0,18.0,0.137344360351562
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,6.0,0.543099999427795,0.0,1.57000005245209,1.08800005912781,0.0,0.0,10.1890001296997,3.0,0.0,2.0,2.0,0.294957607984543
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0,8.0,17.0,-0.689899981021881,1.0,1.89999997615814,0.282999992370605,0.0,0.0,29.0034008026123,2.0,0.0,2.0,5.0,0.47596201300621
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,11.0,17.0,1.90939998626709,0.0,1.89999997615814,1.20200002193451,6.0,6.0,52.7841987609863,0.0,0.0,0.0,7.0,3.64580845832825
-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%2C1-6H2,0.0,19.0,35.0,4.28550004959106,12.0,1.24000000953674,4.01100015640259,0.0,0.0,83.1691970825195,20.0,1.0,3.0,5.0,18.3655109405518
-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%2C1-3H3,0.0,32.0,83.0,-4.3621997833252,26.0,3.76999998092651,9.63399982452393,0.0,0.0,106.715103149414,33.0,2.0,8.0,3.0,19.0287895202637
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,2.0,16.0,29.0,0.478399991989136,2.0,2.67000007629395,0.924000024795532,12.0,12.0,71.1719970703125,0.0,0.0,0.0,7.0,0.228866562247276
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,1.0,9.0,22.0,0.157499998807907,5.0,1.67999994754791,0.090999998152256,0.0,0.0,40.089900970459,10.0,0.0,3.0,3.0,0.0248062498867512
-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%2C1-3H3,2.0,27.0,56.0,0.760399997234344,0.0,3.44000005722046,5.11899995803833,0.0,0.0,91.8352966308594,1.0,1.0,0.0,5.0,0.578208148479462
-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%29,3.0,22.0,39.0,2.52049994468689,4.0,2.23000001907349,1.17999994754791,6.0,6.0,87.6377029418945,5.0,0.0,2.0,9.0,6.3529200553894
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,2.0,15.0,26.0,1.07239997386932,3.0,2.55999994277954,2.37599992752075,12.0,12.0,67.1669998168945,2.0,0.0,0.0,14.0,1.15004181861877
-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%2C1H3,1.0,18.0,30.0,0.691200017929077,1.0,2.77999997138977,2.05100011825562,13.0,15.0,74.5651016235352,2.0,0.0,2.0,14.0,0.477757453918457
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.0,13.0,-0.706900000572205,0.0,1.78999996185303,0.526000022888184,0.0,0.0,16.86669921875,0.0,0.0,0.0,0.0,0.499707609415054
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,1.0,4.0,12.0,-0.202099993824959,0.0,1.57000005245209,0.428000003099442,0.0,0.0,19.729700088501,5.0,0.0,3.0,3.0,0.0408444106578827
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,1.0,4.0,9.0,-1.90120005607605,1.0,1.12999999523163,-0.968999981880188,0.0,0.0,11.4048004150391,5.0,0.0,0.0,2.0,3.61456155776978
-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%29,1.0,13.0,33.0,-0.92739999294281,8.0,1.89999997615814,2.3529999256134,0.0,0.0,49.8160018920898,14.0,0.0,4.0,6.0,0.860070765018463
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,2.0,11.0,17.0,-1.25680005550385,1.0,1.57000005245209,1.11899995803833,6.0,6.0,9.67249965667725,2.0,0.0,0.0,11.0,1.57954621315002
-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%2C1H3,0.0,22.0,29.0,0.0678000003099442,1.0,2.55999994277954,3.65100002288818,12.0,12.0,19.0799007415771,2.0,0.0,0.0,19.0,0.00459684012457728
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.0,18.0,29.0,-0.905399978160858,2.0,2.23000001907349,-0.99099999666214,12.0,12.0,76.3081970214844,2.0,0.0,0.0,17.0,0.819749176502228
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,1.0,4.0,15.0,0.573300004005432,0.0,1.78999996185303,0.800999999046326,0.0,0.0,22.0650997161865,5.0,0.0,3.0,0.0,0.328672885894775
-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%29,3.0,15.0,20.0,0.143500000238419,2.0,1.24000000953674,1.38399994373322,5.0,5.0,27.4755992889404,2.0,0.0,0.0,8.0,0.0205922499299049
-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%29,1.0,27.0,43.0,0.693899989128113,5.0,2.89000010490417,1.4539999961853,12.0,12.0,101.468200683594,4.0,0.0,2.0,16.0,0.481497198343277
-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%2C1-2H3,2.0,18.0,35.0,1.37119996547699,2.0,2.89000010490417,1.28600001335144,12.0,12.0,79.7360000610352,0.0,0.0,0.0,7.0,1.88018941879272
-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%29,4.0,31.0,60.0,-1.17610001564026,8.0,2.89000010490417,0.456000000238419,11.0,11.0,120.499198913574,5.0,0.0,2.0,6.0,1.38321125507355
-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%29,3.0,17.0,30.0,-0.456800013780594,0.0,2.45000004768372,0.953999996185303,6.0,6.0,61.1085014343262,0.0,0.0,0.0,7.0,0.208666235208511
-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%2C1-4H3,1.0,21.0,41.0,1.85199999809265,4.0,3.0,2.47399997711182,12.0,12.0,93.3126983642578,3.0,0.0,0.0,16.0,3.42990398406982
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,7.0,16.0,-0.467200011014938,3.0,1.46000003814697,-0.628000020980835,0.0,0.0,29.6861991882324,8.0,0.0,3.0,3.0,0.218275845050812
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.0,10.0,23.0,1.54589998722076,0.0,2.33999991416931,1.28900003433228,6.0,6.0,47.3516006469727,0.0,0.0,0.0,7.0,2.38980674743652
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,4.0,6.0,12.0,-0.884400010108948,0.0,1.24000000953674,0.347000002861023,0.0,0.0,18.7336006164551,0.0,0.0,0.0,5.0,0.782163381576538
-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%2C7H2,0.0,18.0,25.0,0.409599989652634,1.0,2.55999994277954,5.86100006103516,12.0,12.0,7.48680019378662,3.0,0.0,0.0,15.0,0.16777215898037
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,4.0,5.0,3.58459997177124,0.0,1.12999999523163,2.86400008201599,0.0,0.0,26.8490009307861,4.0,0.0,0.0,0.0,12.8493576049805
-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%29,3.0,16.0,27.0,-0.354999989271164,5.0,1.01999998092651,-1.21200001239777,5.0,5.0,33.9707984924316,7.0,0.0,2.0,8.0,0.126025006175041
-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%2C1-3H3,0.0,19.0,35.0,2.13059997558594,3.0,2.77999997138977,3.51500010490417,12.0,12.0,78.4681015014648,2.0,0.0,0.0,15.0,4.53945636749268
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,13.0,19.0,0.548799991607666,2.0,1.57000005245209,2.68199992179871,6.0,6.0,11.273699760437,2.0,0.0,0.0,12.0,0.301181435585022
-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%2C1-3H3,4.0,17.0,38.0,0.114500001072884,5.0,2.45000004768372,0.46900001168251,6.0,6.0,70.8731002807617,8.0,0.0,3.0,7.0,0.0131102502346039
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,5.0,10.0,0.563000023365021,1.0,1.57000005245209,0.611999988555908,0.0,0.0,20.056999206543,1.0,0.0,0.0,0.0,0.316969007253647
-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%29,6.0,96.0,182.0,-5.45800018310547,8.0,5.19999980926514,1.51999998092651,6.0,6.0,289.450012207031,3.0,2.0,0.0,11.0,29.7897644042969
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,7.0,19.0,-0.682500004768372,3.0,1.67999994754791,1.442999958992,0.0,0.0,23.8108997344971,8.0,0.0,5.0,2.0,0.465806245803833
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,23.0,38.0,2.95350003242493,5.0,2.55999994277954,2.20799994468689,12.0,12.0,89.5288009643555,5.0,0.0,0.0,20.0,8.72316265106201
-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%2C1-2H3,0.0,21.0,39.0,0.0366000011563301,5.0,2.55999994277954,3.03699994087219,6.0,6.0,78.1986999511719,5.0,0.0,2.0,15.0,0.00133956002537161
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,12.0,19.0,0.767099976539612,0.0,2.23000001907349,0.76800000667572,6.0,6.0,44.7696990966797,0.0,0.0,0.0,9.0,0.588442385196686
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,12.0,13.0,2.68379998207092,0.0,1.46000003814697,3.61999988555908,6.0,6.0,56.1422996520996,0.0,0.0,0.0,7.0,7.20278263092041
-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,0.0,24.0,32.0,3.11319994926453,0.0,3.66000008583069,5.95599985122681,20.0,24.0,93.4252014160156,0.0,1.0,0.0,20.0,9.69201469421387
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0,11.0,23.0,2.48729991912842,1.0,1.57000005245209,1.8289999961853,0.0,0.0,49.611499786377,1.0,0.0,0.0,3.0,6.18666124343872
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,1.0,10.0,26.0,2.14240002632141,1.0,2.55999994277954,3.72900009155273,0.0,0.0,46.0152015686035,2.0,0.0,0.0,2.0,4.58987760543823
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,14.0,41.0,-2.54060006141663,11.0,2.45000004768372,5.05800008773804,0.0,0.0,51.1691017150879,15.0,2.0,11.0,3.0,6.45464849472046
-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%29,3.0,31.0,45.0,0.563000023365021,4.0,2.23000001907349,-0.305999994277954,12.0,12.0,113.425003051758,3.0,0.0,0.0,27.0,0.316969007253647
-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%2C1-4H3,1.0,29.0,54.0,-1.01660001277924,0.0,2.67000007629395,0.0799999982118607,0.0,0.0,93.2130966186523,0.0,0.0,0.0,4.0,1.03347551822662
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,8.0,20.0,-0.499000012874603,3.0,1.78999996185303,2.0699999332428,0.0,0.0,30.1527004241943,9.0,0.0,6.0,5.0,0.249000996351242
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,13.0,16.0,2.74830007553101,1.0,1.57000005245209,3.94099998474121,6.0,6.0,61.1803016662598,2.0,0.0,0.0,7.0,7.5531530380249
-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%2C1-6H2,0.0,19.0,35.0,5.15250015258789,12.0,1.24000000953674,5.55000019073486,0.0,0.0,101.070198059082,20.0,2.0,3.0,5.0,26.5482559204102
-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%29,3.0,10.0,21.0,0.330199986696243,2.0,1.46000003814697,1.39199995994568,0.0,0.0,41.6189994812012,4.0,0.0,0.0,4.0,0.109032042324543
-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%2C1-2H3,1.0,24.0,49.0,0.174999997019768,0.0,3.32999992370605,3.03500008583069,0.0,0.0,82.4268035888672,0.0,0.0,0.0,2.0,0.0306250005960464
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,2.0,9.0,19.0,-0.543600022792816,0.0,2.00999999046326,0.0130000002682209,6.0,6.0,42.3373985290527,0.0,0.0,0.0,8.0,0.295500963926315
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,6.0,14.0,-0.261799991130829,0.0,1.67999994754791,-0.379999995231628,0.0,0.0,22.0869998931885,0.0,0.0,0.0,0.0,0.0685392394661903
-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%29,1.0,18.0,29.0,1.80690002441406,2.0,2.67000007629395,1.80499994754791,12.0,12.0,72.8276977539062,4.0,0.0,2.0,15.0,3.26488757133484
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,10.0,18.0,0.945100009441376,2.0,1.89999997615814,0.620999991893768,6.0,6.0,44.6372985839844,4.0,0.0,0.0,9.0,0.893213987350464
-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%29,1.0,18.0,23.0,-1.28090000152588,3.0,1.35000002384186,0.880999982357025,5.0,5.0,32.3368988037109,2.0,0.0,0.0,16.0,1.64070475101471
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,13.0,23.0,-0.761099994182587,3.0,1.57000005245209,0.759999990463257,0.0,0.0,50.7221984863281,1.0,0.0,0.0,5.0,0.579273223876953
-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%29,2.0,18.0,24.0,0.318199992179871,3.0,1.35000002384186,1.28699994087219,5.0,5.0,26.1991996765137,4.0,0.0,2.0,16.0,0.101251237094402
-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%2C17H2,1.0,20.0,34.0,1.60720002651215,5.0,2.89000010490417,3.10800004005432,12.0,12.0,84.3436965942383,6.0,0.0,3.0,10.0,2.58309173583984
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,11.0,18.0,-0.0983999967575073,2.0,1.78999996185303,2.23900008201599,6.0,6.0,10.2016000747681,2.0,0.0,0.0,10.0,0.00968256033957005
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.0,11.0,18.0,0.854900002479553,2.0,1.78999996185303,0.526000022888184,6.0,6.0,44.7650985717773,4.0,0.0,0.0,9.0,0.730854034423828
-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%29,8.0,61.0,80.0,-3.44420003890991,9.0,2.33999991416931,-2.98799991607666,24.0,24.0,214.381393432617,3.0,2.0,0.0,56.0,11.8625135421753
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,2.0,3.0,8.0,0.552799999713898,0.0,1.24000000953674,0.0670000016689301,0.0,0.0,17.391300201416,4.0,0.0,0.0,3.0,0.305587828159332
-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%29,3.0,49.0,80.0,-1.78890001773834,5.0,3.76999998092651,3.38199996948242,14.0,16.0,162.10270690918,4.0,0.0,3.0,18.0,3.20016312599182
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,1.0,14.0,21.0,0.389899998903275,2.0,1.57000005245209,1.74300003051758,5.0,5.0,12.2983999252319,3.0,0.0,0.0,8.0,0.152022004127502
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,1.0,9.0,12.0,-0.648500025272369,1.0,1.12999999523163,-0.976999998092651,0.0,0.0,26.4381008148193,2.0,0.0,0.0,8.0,0.420552253723145
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,10.0,24.0,-1.53059995174408,1.0,1.89999997615814,1.74500000476837,0.0,0.0,32.6394996643066,2.0,0.0,0.0,3.0,2.34273624420166
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,5.0,8.0,1.58940005302429,1.0,1.24000000953674,2.26300001144409,0.0,0.0,12.0193004608154,6.0,0.0,2.0,0.0,2.52619242668152
-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%2C1-2H3,1.0,20.0,36.0,0.689499974250793,4.0,2.89000010490417,2.06800007820129,12.0,12.0,86.6268005371094,2.0,0.0,2.0,17.0,0.475410252809525
-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%2C1H3,1.0,20.0,29.0,0.746500015258789,0.0,2.77999997138977,0.479000002145767,12.0,12.0,75.5550003051758,0.0,0.0,0.0,17.0,0.557262241840363
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0,15.0,22.0,3.15300011634827,1.0,2.55999994277954,2.96199989318848,12.0,12.0,68.9038009643555,0.0,0.0,0.0,12.0,9.94140911102295
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,7.0,21.0,0.0804999992251396,3.0,1.89999997615814,0.698000013828278,0.0,0.0,32.8469009399414,8.0,0.0,2.0,3.0,0.00648025004193187
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,1.0,4.0,9.0,-0.468600004911423,1.0,1.57000005245209,-0.0439999997615814,0.0,0.0,18.0569000244141,5.0,0.0,3.0,5.0,0.219585955142975
-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%2C6H2,0.0,14.0,24.0,-1.20560002326965,2.0,2.00999999046326,0.165000006556511,6.0,6.0,48.7565994262695,2.0,0.0,0.0,6.0,1.45347130298615
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,2.0,9.0,15.0,-0.913600027561188,4.0,0.800000011920929,-0.790000021457672,0.0,0.0,14.2807998657227,10.0,0.0,0.0,9.0,0.834664940834045
-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%29,2.0,16.0,32.0,-1.77540004253387,0.0,2.11999988555908,0.861999988555908,0.0,0.0,45.557300567627,0.0,0.0,0.0,3.0,3.15204524993896
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,8.0,14.0,0.575399994850159,0.0,1.89999997615814,0.901000022888184,6.0,6.0,39.2218017578125,0.0,0.0,0.0,7.0,0.33108514547348
-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%2C1-3H3,1.0,30.0,57.0,3.6470000743866,8.0,4.09999990463257,6.34200000762939,18.0,18.0,132.098602294922,6.0,1.0,4.0,21.0,13.3006086349487
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,1.0,12.0,17.0,-0.286399990320206,2.0,1.67999994754791,1.91999995708466,6.0,6.0,10.1050996780396,3.0,0.0,0.0,12.0,0.0820249617099762
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,2.0,4.0,10.0,0.519200026988983,1.0,1.57000005245209,0.617999970912933,0.0,0.0,18.5485000610352,5.0,0.0,3.0,5.0,0.269568651914597
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,9.0,21.0,-0.965300023555756,1.0,1.78999996185303,1.27799999713898,0.0,0.0,31.4006996154785,1.0,0.0,0.0,3.0,0.931804060935974
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,4.0,11.0,0.608200013637543,1.0,1.78999996185303,0.816999971866608,0.0,0.0,22.2698993682861,5.0,0.0,4.0,4.0,0.369907230138779
-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%29,0.0,23.0,44.0,-0.399100005626678,5.0,2.45000004768372,1.74800002574921,6.0,6.0,80.3808975219727,5.0,0.0,2.0,6.0,0.159280806779861
-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%2C1-2H3,0.0,19.0,37.0,0.0872000008821487,6.0,2.55999994277954,1.11800003051758,11.0,11.0,83.9619979858398,7.0,0.0,2.0,7.0,0.00760383997112513
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,2.0,8.0,15.0,0.82590001821518,4.0,1.12999999523163,0.479000002145767,0.0,0.0,27.4314994812012,9.0,0.0,2.0,6.0,0.682110786437988
-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,0.0,20.0,28.0,4.80690002441406,3.0,2.45000004768372,4.05600023269653,12.0,12.0,93.4157028198242,5.0,0.0,2.0,6.0,23.1062870025635
-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%29,2.0,20.0,35.0,-2.74819993972778,4.0,1.78999996185303,-1.40199995040894,0.0,0.0,62.8157997131348,3.0,0.0,3.0,5.0,7.55260324478149
-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%2C1-2H3,0.0,17.0,31.0,1.02190005779266,6.0,1.78999996185303,-0.549000024795532,6.0,6.0,68.3355026245117,10.0,0.0,2.0,10.0,1.0442795753479
-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%29,3.0,31.0,45.0,0.456299990415573,4.0,2.23000001907349,-0.305999994277954,12.0,12.0,113.349899291992,3.0,0.0,0.0,27.0,0.208209693431854
-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%2C1-6H3,1.0,9.0,21.0,1.78069996833801,1.0,2.45000004768372,3.44199991226196,6.0,6.0,44.0035018920898,3.0,0.0,3.0,6.0,3.17089247703552
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,14.0,19.0,-0.0465999990701675,1.0,2.00999999046326,2.7039999961853,10.0,11.0,2.88579988479614,3.0,0.0,0.0,13.0,0.00217155995778739
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,1.0,16.0,30.0,-0.470800012350082,5.0,1.24000000953674,-0.568000018596649,0.0,0.0,56.2779998779297,6.0,0.0,0.0,5.0,0.221652641892433
-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%29,1.0,20.0,29.0,1.24210000038147,1.0,2.77999997138977,1.26800000667572,12.0,12.0,75.6056976318359,4.0,0.0,2.0,17.0,1.5428124666214
-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%29,2.0,24.0,39.0,0.45100000500679,4.0,2.45000004768372,-0.245000004768372,12.0,12.0,95.6656036376953,4.0,0.0,2.0,21.0,0.203400999307632
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,17.0,50.0,-3.40459990501404,14.0,2.77999997138977,6.7649998664856,0.0,0.0,59.9039001464844,18.0,2.0,14.0,3.0,11.5913009643555
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,3.0,8.0,16.0,-0.114100001752377,4.0,1.12999999523163,-0.857999980449677,0.0,0.0,29.1236000061035,9.0,0.0,2.0,6.0,0.0130188101902604
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,7.0,15.0,1.84979999065399,0.0,2.23000001907349,2.47399997711182,6.0,6.0,35.2378005981445,0.0,0.0,0.0,6.0,3.42176008224487
-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%2C1-4H3,1.0,27.0,53.0,0.391999989748001,0.0,2.77999997138977,1.02699995040894,0.0,0.0,94.714599609375,2.0,0.0,2.0,5.0,0.153663992881775
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,4.0,11.0,-1.0025999546051,0.0,1.35000002384186,0.23199999332428,0.0,0.0,14.775899887085,5.0,0.0,0.0,3.0,1.00520670413971
-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%29,1.0,19.0,38.0,1.87860000133514,9.0,2.45000004768372,3.21099996566772,6.0,6.0,81.5868988037109,7.0,0.0,4.0,7.0,3.52913784980774
-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%29,2.0,17.0,25.0,1.01590001583099,3.0,1.67999994754791,1.67499995231628,0.0,0.0,30.6247997283936,7.0,0.0,0.0,15.0,1.03205275535583
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,1.0,7.0,17.0,0.947700023651123,0.0,1.57000005245209,-0.0450000017881393,0.0,0.0,33.3986015319824,0.0,0.0,0.0,0.0,0.898135304450989
-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%29,1.0,16.0,26.0,1.73619997501373,2.0,2.45000004768372,2.29200005531311,10.0,11.0,63.7247009277344,5.0,0.0,0.0,14.0,3.01439046859741
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.0,11.0,16.0,-0.356000006198883,0.0,1.89999997615814,1.14199995994568,6.0,6.0,38.6888008117676,0.0,0.0,0.0,9.0,0.126736000180244
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,7.0,12.0,1.77209997177124,0.0,2.00999999046326,1.60399997234344,6.0,6.0,35.6720008850098,0.0,0.0,0.0,6.0,3.14033842086792
-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%29,8.0,21.0,42.0,-0.150399997830391,8.0,1.24000000953674,-0.250999987125397,0.0,0.0,83.9918975830078,5.0,1.0,2.0,4.0,0.0226201601326466
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,2.0,9.0,23.0,-0.479900002479553,5.0,1.67999994754791,-1.49500000476837,0.0,0.0,40.1720008850098,10.0,0.0,4.0,3.0,0.230304002761841
-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%29,6.0,57.0,79.0,-1.88810002803802,9.0,3.22000002861023,1.7610000371933,30.0,30.0,203.248397827148,3.0,2.0,0.0,52.0,3.56492161750793
-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%29,3.0,28.0,57.0,-1.80219995975494,8.0,2.77999997138977,1.05599999427795,6.0,6.0,99.2518005371094,5.0,0.0,3.0,7.0,3.2479248046875
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,16.0,31.0,1.17110002040863,3.0,1.78999996185303,0.188999995589256,0.0,0.0,67.0607986450195,3.0,0.0,0.0,3.0,1.37147521972656
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,4.0,13.0,1.8614000082016,1.0,2.00999999046326,2.34800004959106,0.0,0.0,24.5764007568359,5.0,0.0,4.0,4.0,3.46480989456177
-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%2C1-3H3,2.0,25.0,46.0,-0.567399978637695,0.0,2.45000004768372,0.0179999992251396,0.0,0.0,78.9782028198242,0.0,0.0,0.0,3.0,0.321942746639252
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,10.0,23.0,1.54589998722076,0.0,2.33999991416931,1.5,6.0,6.0,47.3516006469727,0.0,0.0,0.0,7.0,2.38980674743652
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,5.0,12.0,0.10530000180006,2.0,1.67999994754791,0.694000005722046,0.0,0.0,21.1049995422363,6.0,0.0,2.0,5.0,0.0110880900174379
-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%29,3.0,12.0,22.0,-1.31159996986389,6.0,1.35000002384186,-1.79100000858307,0.0,0.0,38.2419013977051,13.0,0.0,2.0,3.0,1.72029459476471
-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%29,3.0,17.0,35.0,-0.810400009155273,0.0,2.23000001907349,1.15900003910065,0.0,0.0,52.7211990356445,0.0,0.0,0.0,3.0,0.656748175621033
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,9.0,17.0,1.34860002994537,4.0,1.24000000953674,1.57299995422363,0.0,0.0,29.7943992614746,10.0,0.0,2.0,3.0,1.81872200965881
-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%29,2.0,10.0,23.0,-0.034000001847744,4.0,1.57000005245209,-0.247999995946884,0.0,0.0,39.0854988098145,11.0,0.0,4.0,4.0,0.00115599995478988
-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%29,5.0,21.0,40.0,-0.522899985313416,9.0,1.57000005245209,1.34500002861023,0.0,0.0,64.0654983520508,9.0,0.0,5.0,7.0,0.273424416780472
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.0,10.0,13.0,1.94640004634857,0.0,1.67999994754791,2.46600008010864,6.0,6.0,46.7098999023438,0.0,0.0,0.0,7.0,3.78847289085388
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,5.0,9.0,-0.0447000004351139,0.0,1.57000005245209,-0.138999998569489,0.0,0.0,15.5530996322632,0.0,0.0,0.0,3.0,0.00199808995239437
-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%29,3.0,17.0,30.0,0.0472999997437,0.0,2.45000004768372,1.28199994564056,6.0,6.0,61.2617988586426,0.0,0.0,0.0,7.0,0.00223728991113603
-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%29,2.0,21.0,32.0,1.46519994735718,1.0,2.45000004768372,1.80200004577637,12.0,12.0,75.1922988891602,0.0,0.0,0.0,16.0,2.14681100845337
-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%2C1-2H3,3.0,29.0,54.0,-0.857699990272522,2.0,3.22000002861023,1.02100002765656,0.0,0.0,97.1956024169922,4.0,0.0,2.0,6.0,0.735649287700653
-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%29,1.0,21.0,27.0,-0.380899995565414,2.0,2.00999999046326,3.32699990272522,10.0,11.0,25.6646995544434,2.0,0.0,0.0,18.0,0.14508481323719
-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%2C7-10H2,0.0,27.0,39.0,0.449499994516373,3.0,2.33999991416931,3.39000010490417,10.0,11.0,34.0452003479004,3.0,0.0,0.0,18.0,0.202050253748894
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,2.0,4.0,10.0,-1.19149994850159,1.0,1.35000002384186,-3.34999990463257,0.0,0.0,16.0034008026123,5.0,0.0,2.0,3.0,1.41967225074768
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,1.0,10.0,18.0,0.0841000005602837,1.0,1.46000003814697,0.834999978542328,5.0,5.0,55.7243003845215,2.0,0.0,0.0,8.0,0.0070728100836277
-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,0.0,25.0,22.0,5.35629987716675,0.0,1.35000002384186,5.97900009155273,0.0,0.0,88.0130996704102,0.0,1.0,0.0,0.0,28.6899490356445
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,4.0,11.0,0.0908000022172928,1.0,1.35000002384186,-0.275000005960464,0.0,0.0,20.050500869751,5.0,0.0,0.0,3.0,0.0082446401938796
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,10.0,29.0,-1.11600005626678,3.0,1.57000005245209,-0.560999989509583,0.0,0.0,48.6383018493652,11.0,0.0,0.0,5.0,1.2454559803009
-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%29,3.0,13.0,27.0,-1.93599998950958,3.0,1.35000002384186,-1.98099994659424,0.0,0.0,43.4147987365723,5.0,0.0,0.0,3.0,3.74809598922729
-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%2C1-2H3,2.0,48.0,89.0,1.6298999786377,13.0,4.32000017166138,4.6230001449585,6.0,6.0,175.290298461914,9.0,1.0,4.0,7.0,2.656574010849
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,14.0,14.0,2.55640006065369,0.0,1.67999994754791,2.40599989891052,6.0,6.0,59.7775993347168,2.0,0.0,0.0,10.0,6.53518104553223
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,2.0,10.0,25.0,-1.00940001010895,5.0,1.57000005245209,-0.773000001907349,0.0,0.0,41.8039016723633,11.0,0.0,3.0,3.0,1.01888835430145
-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%2C4-5H2,1.0,17.0,26.0,0.0781999975442886,1.0,2.45000004768372,4.86499977111816,6.0,6.0,12.6166000366211,3.0,0.0,0.0,9.0,0.00611524004489183
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,2.0,11.0,22.0,0.429199993610382,6.0,1.24000000953674,-0.291000008583069,0.0,0.0,43.9767990112305,12.0,0.0,2.0,6.0,0.184212639927864
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,2.0,5.0,13.0,0.821900010108948,2.0,1.46000003814697,0.9200000166893,0.0,0.0,19.8181991577148,6.0,0.0,2.0,4.0,0.675519585609436
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,5.0,13.0,-0.42960000038147,1.0,1.78999996185303,0.628000020980835,0.0,0.0,18.5394992828369,2.0,0.0,2.0,0.0,0.184556156396866
-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%29,1.0,27.0,47.0,-1.19219994544983,5.0,2.67000007629395,2.28600001335144,6.0,6.0,94.3161010742188,3.0,0.0,0.0,12.0,1.42134082317352
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,2.0,10.0,16.0,-0.394199997186661,2.0,1.67999994754791,0.319999992847443,6.0,6.0,36.918701171875,2.0,0.0,0.0,10.0,0.155393645167351
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,8.0,14.0,0.223100006580353,1.0,1.46000003814697,0.449000000953674,0.0,0.0,30.0191993713379,2.0,0.0,0.0,4.0,0.0497736111283302
-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%2C1H3,0.0,25.0,37.0,3.21659994125366,0.0,3.76999998092651,6.13399982452393,18.0,21.0,97.119400024414,0.0,1.0,0.0,18.0,10.3465156555176
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0,12.0,19.0,0.474999994039536,3.0,1.67999994754791,0.275000005960464,6.0,6.0,45.407901763916,4.0,0.0,0.0,11.0,0.225624993443489
-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%2C1-6H2,0.0,20.0,30.0,-0.929899990558624,3.0,2.23000001907349,0.744000017642975,0.0,0.0,66.2043991088867,0.0,0.0,0.0,11.0,0.864714026451111
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,9.0,24.0,1.23570001125336,5.0,2.11999988555908,2.18600010871887,0.0,0.0,39.9681015014648,10.0,0.0,4.0,3.0,1.52695453166962
-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%29,1.0,21.0,24.0,1.40639996528625,4.0,1.24000000953674,2.45199990272522,10.0,10.0,27.209400177002,7.0,0.0,2.0,16.0,1.97796094417572
-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%2C3-4H2,0.0,17.0,24.0,3.23449993133545,2.0,1.67999994754791,2.26799988746643,0.0,0.0,68.1818008422852,5.0,0.0,0.0,5.0,10.4619903564453
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,1.0,2.0,9.0,-0.107600003480911,0.0,1.57000005245209,-0.0759999975562096,0.0,0.0,12.555100440979,3.0,0.0,2.0,0.0,0.0115777598693967
-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%2C1H3,2.0,27.0,48.0,0.235100001096725,1.0,2.67000007629395,0.137999996542931,0.0,0.0,88.9273986816406,2.0,0.0,2.0,5.0,0.0552720092236996
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,2.0,15.0,26.0,0.0221999995410442,1.0,2.55999994277954,0.824000000953674,12.0,12.0,66.5709991455078,0.0,0.0,0.0,14.0,0.000492840015795082
-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%29,10.0,63.0,82.0,-4.57040023803711,9.0,2.11999988555908,-2.71399998664856,24.0,24.0,217.592407226562,3.0,2.0,0.0,58.0,20.8885555267334
-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%2C21-22H2,3.0,24.0,39.0,0.715399980545044,2.0,3.22000002861023,1.83599996566772,12.0,12.0,101.539497375488,0.0,0.0,0.0,22.0,0.511797189712524
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,1.0,7.0,16.0,-0.728299975395203,0.0,1.78999996185303,0.593999981880188,0.0,0.0,23.8024997711182,2.0,0.0,0.0,3.0,0.530420899391174
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.0,16.0,27.0,-0.634299993515015,2.0,2.45000004768372,0.757000029087067,12.0,12.0,69.2856979370117,0.0,0.0,0.0,15.0,0.402336478233337
-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%2C1H3,1.0,18.0,27.0,-0.327399998903275,1.0,2.55999994277954,1.4539999961853,13.0,15.0,69.9392013549805,2.0,0.0,0.0,15.0,0.107190757989883
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,16.0,25.0,1.79939997196198,3.0,2.45000004768372,1.51699995994568,12.0,12.0,69.2240982055664,3.0,0.0,0.0,15.0,3.23784041404724
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,2.0,13.0,22.0,-0.445600003004074,0.0,2.33999991416931,0.129999995231628,10.0,11.0,56.2523994445801,0.0,0.0,0.0,12.0,0.198559358716011
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.0,5.0,15.0,-0.125900000333786,1.0,1.67999994754791,0.680999994277954,0.0,0.0,24.7532005310059,6.0,0.0,4.0,3.0,0.0158508103340864
-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%2C1-4H3,0.0,21.0,40.0,1.69379997253418,4.0,3.0,2.06800007820129,12.0,12.0,92.0556030273438,3.0,0.0,0.0,16.0,2.86895847320557
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,2.0,7.0,-0.182500004768372,0.0,1.57000005245209,0.333999991416931,0.0,0.0,11.7182998657227,3.0,0.0,2.0,1.0,0.033306248486042
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,4.0,8.0,1.83259999752045,0.0,1.35000002384186,2.33200001716614,0.0,0.0,21.3824996948242,5.0,0.0,2.0,0.0,3.35842275619507
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,1.0,11.0,30.0,-1.63999998569489,8.0,1.89999997615814,1.08200001716614,0.0,0.0,42.9034004211426,12.0,0.0,4.0,3.0,2.68959999084473
-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%29,3.0,16.0,35.0,-0.297300010919571,6.0,2.33999991416931,1.24899995326996,6.0,6.0,68.1613006591797,6.0,0.0,0.0,9.0,0.0883872881531715
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,9.0,20.0,1.17439997196198,1.0,2.23000001907349,1.56099998950958,6.0,6.0,44.5749015808105,3.0,0.0,0.0,7.0,1.37921535968781
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0,18.0,28.0,-0.260800004005432,1.0,2.33999991416931,0.837999999523163,6.0,6.0,60.3039016723633,2.0,0.0,0.0,11.0,0.0680166408419609
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,2.0,8.0,16.0,1.04209995269775,4.0,1.35000002384186,0.465999990701675,0.0,0.0,31.9939994812012,9.0,0.0,3.0,6.0,1.08597242832184
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,9.0,20.0,1.01890003681183,5.0,1.46000003814697,0.732999980449677,0.0,0.0,34.9309005737305,10.0,0.0,2.0,6.0,1.03815722465515
-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%29,1.0,19.0,28.0,-0.116300001740456,4.0,1.67999994754791,3.02099990844727,10.0,10.0,33.0503005981445,5.0,0.0,3.0,16.0,0.0135256899520755
-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%29,3.0,30.0,46.0,1.38610005378723,5.0,2.77999997138977,2.51600003242493,12.0,12.0,107.690498352051,8.0,0.0,3.0,13.0,1.92127323150635
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,2.0,8.0,19.0,-0.959299981594086,4.0,1.35000002384186,-1.65600001811981,0.0,0.0,32.3053016662598,9.0,0.0,3.0,3.0,0.920256495475769
-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%29,2.0,18.0,27.0,-0.32039999961853,0.0,2.11999988555908,1.47300004959106,10.0,11.0,64.7283020019531,0.0,0.0,0.0,14.0,0.102656163275242
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,8.0,19.0,0.533599972724915,4.0,1.57000005245209,1.20200002193451,0.0,0.0,43.7966995239258,9.0,0.0,3.0,0.0,0.284728974103928
-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%2C7-10H2,2.0,27.0,42.0,-0.31700000166893,7.0,2.23000001907349,2.37199997901917,10.0,11.0,37.5553016662598,7.0,0.0,2.0,18.0,0.100488997995853
-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%29,3.0,15.0,20.0,-0.414700001478195,2.0,1.24000000953674,1.59899997711182,5.0,5.0,21.0323009490967,2.0,0.0,0.0,8.0,0.171976089477539
-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%29,1.0,17.0,24.0,-0.510399997234344,3.0,1.46000003814697,1.52999997138977,5.0,5.0,32.2709999084473,2.0,0.0,0.0,14.0,0.260508149862289
-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%2C2-5H3,0.0,30.0,56.0,0.717899978160858,3.0,2.89000010490417,1.22800004482269,0.0,0.0,103.52619934082,4.0,0.0,2.0,7.0,0.515380382537842
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,3.0,7.0,0.635500013828278,0.0,1.67999994754791,0.319999992847443,0.0,0.0,16.2707004547119,4.0,0.0,3.0,4.0,0.403860241174698
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,4.0,10.0,1.78369998931885,1.0,1.78999996185303,1.68900001049042,0.0,0.0,25.0105991363525,5.0,0.0,4.0,4.0,3.18158578872681
-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%29,2.0,15.0,21.0,0.392899990081787,2.0,1.46000003814697,1.60199999809265,5.0,5.0,29.1082000732422,2.0,0.0,0.0,8.0,0.154370412230492
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.0,9.0,18.0,-0.291900008916855,1.0,2.00999999046326,0.564000010490417,6.0,6.0,41.1491012573242,2.0,0.0,0.0,8.0,0.0852056071162224
-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%2C1-6H2,6.0,21.0,39.0,-4.54199981689453,9.0,1.12999999523163,-3.11100006103516,6.0,6.0,66.2901000976562,5.0,2.0,0.0,9.0,20.6297645568848
-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%29,2.0,21.0,35.0,0.81690001487732,3.0,2.55999994277954,1.78699994087219,6.0,6.0,83.5300979614258,4.0,0.0,2.0,18.0,0.667325615882874
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,15.0,44.0,-2.82859992980957,12.0,2.55999994277954,5.6269998550415,0.0,0.0,54.0806999206543,16.0,2.0,12.0,3.0,8.00097751617432
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,8.0,1.51180005073547,1.0,1.46000003814697,1.74000000953674,0.0,0.0,20.6555995941162,4.0,0.0,2.0,0.0,2.28553915023804
-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%2C1-3H3,2.0,19.0,32.0,-0.0286999996751547,0.0,2.33999991416931,2.54999995231628,0.0,0.0,63.5586013793945,2.0,0.0,0.0,13.0,0.000823689973913133
-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,3.0,21.0,27.0,-0.192499995231628,0.0,2.45000004768372,0.976000010967255,12.0,12.0,72.5397033691406,0.0,0.0,0.0,19.0,0.0370562486350536
-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%29,2.0,17.0,25.0,-0.172900006175041,0.0,2.23000001907349,1.74300003051758,10.0,11.0,62.4096984863281,0.0,0.0,0.0,14.0,0.0298944097012281
-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%2C1-3H3,0.0,22.0,44.0,0.238000005483627,7.0,2.89000010490417,1.04499995708466,12.0,12.0,93.3411026000977,7.0,0.0,2.0,7.0,0.0566440001130104
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,17.0,22.0,3.89039993286133,1.0,2.33999991416931,3.69400000572205,12.0,12.0,78.3361968994141,0.0,0.0,0.0,12.0,15.1352119445801
-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%2C1-2H3,2.0,27.0,50.0,-0.278400003910065,1.0,2.67000007629395,0.5,0.0,0.0,88.6892013549805,2.0,0.0,2.0,5.0,0.0775065571069717
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,8.0,16.0,0.089199997484684,1.0,1.67999994754791,0.501999974250793,0.0,0.0,31.3117008209229,2.0,0.0,0.0,3.0,0.00795663986355066
-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%2C1-3H3,0.0,22.0,38.0,2.78870010375977,5.0,2.89000010490417,2.96399998664856,12.0,12.0,90.8908004760742,8.0,0.0,3.0,13.0,7.77684783935547
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,2.0,10.0,17.0,-1.230299949646,2.0,1.67999994754791,-0.570999979972839,6.0,6.0,12.7256002426147,4.0,0.0,0.0,10.0,1.51363813877106
-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%2B1,2.0,54.0,92.0,1.36240005493164,12.0,4.53999996185303,2.83800005912781,24.0,24.0,216.395294189453,4.0,1.0,2.0,22.0,1.8561338186264
-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%2C1-2H3,2.0,28.0,51.0,-0.875400006771088,1.0,2.55999994277954,-1.13999998569489,0.0,0.0,86.7670974731445,2.0,0.0,2.0,5.0,0.766325175762177
-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%29,4.0,38.0,49.0,-0.880400002002716,5.0,2.00999999046326,-1.82099997997284,16.0,17.0,133.229995727539,3.0,1.0,0.0,35.0,0.775104165077209
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,10.0,17.0,1.01489996910095,1.0,2.23000001907349,1.00499999523163,6.0,6.0,39.464900970459,0.0,0.0,0.0,6.0,1.03002202510834
-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%29,3.0,14.0,30.0,0.658900022506714,2.0,1.67999994754791,2.18400001525879,0.0,0.0,54.185001373291,4.0,0.0,2.0,7.0,0.434149205684662
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,4.0,11.0,24.0,-0.241999998688698,5.0,1.46000003814697,-0.272000014781952,0.0,0.0,50.472599029541,12.0,0.0,6.0,0.0,0.0585639998316765
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.0,9.0,17.0,0.341699987649918,1.0,2.00999999046326,0.975000023841858,6.0,6.0,39.2047996520996,2.0,0.0,0.0,8.0,0.116758890450001
-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%29,2.0,21.0,32.0,3.7335000038147,4.0,2.77999997138977,3.01500010490417,12.0,12.0,84.0824966430664,7.0,0.0,3.0,6.0,13.939022064209
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,4.0,12.0,1.8507000207901,0.0,1.78999996185303,1.71300005912781,0.0,0.0,24.7329006195068,5.0,0.0,3.0,2.0,3.42509055137634
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,10.0,29.0,-1.13999998569489,7.0,2.00999999046326,2.42499995231628,0.0,0.0,41.5252990722656,11.0,0.0,4.0,3.0,1.29960000514984
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,2.0,6.0,17.0,-1.02830004692078,4.0,1.57000005245209,-1.39800000190735,0.0,0.0,25.5970993041992,7.0,0.0,2.0,0.0,1.05740094184875
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,11.0,20.0,0.321799993515015,1.0,2.00999999046326,0.61599999666214,6.0,6.0,45.7897987365723,4.0,0.0,2.0,10.0,0.103555239737034
-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%29,2.0,12.0,25.0,0.657999992370605,5.0,1.35000002384186,0.270999997854233,0.0,0.0,48.0792007446289,13.0,0.0,3.0,6.0,0.432963997125626
-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%29,1.0,13.0,26.0,0.636699974536896,3.0,2.23000001907349,1.36000001430511,6.0,6.0,55.1216011047363,4.0,0.0,2.0,10.0,0.40538689494133
-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%29,1.0,22.0,39.0,0.30579999089241,3.0,2.23000001907349,1.42700004577637,6.0,6.0,83.5009002685547,2.0,0.0,0.0,13.0,0.0935136377811432
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,2.0,13.0,37.0,-3.24729990959167,10.0,2.33999991416931,2.89299988746643,0.0,0.0,43.9956016540527,14.0,0.0,11.0,3.0,10.5449571609497
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0,18.0,32.0,1.68420004844666,3.0,2.67000007629395,3.12299990653992,12.0,12.0,74.1860961914062,3.0,0.0,0.0,15.0,2.83652973175049
-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%29,0.0,15.0,17.0,-0.815100014209747,2.0,1.24000000953674,0.672999978065491,10.0,10.0,8.68859958648682,2.0,0.0,0.0,14.0,0.664388000965118
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,2.0,8.0,16.0,-0.990000009536743,0.0,1.89999997615814,-0.167999997735023,6.0,6.0,38.0554008483887,0.0,0.0,0.0,8.0,0.980099976062775
-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%2C1-5H3,0.0,27.0,57.0,1.95860004425049,9.0,3.66000008583069,4.98299980163574,12.0,12.0,114.469596862793,14.0,0.0,7.0,6.0,3.83611392974854
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,2.0,9.0,21.0,0.90750002861023,4.0,1.46000003814697,0.92900002002716,0.0,0.0,36.1146011352539,10.0,0.0,3.0,6.0,0.823556244373322
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,7.0,11.0,-0.346500009298325,1.0,1.78999996185303,1.057000041008,5.0,5.0,7.91300010681152,2.0,0.0,0.0,7.0,0.120062246918678
-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%29,2.0,19.0,37.0,1.22479999065399,8.0,2.23000001907349,-0.565999984741211,6.0,6.0,81.6709976196289,7.0,0.0,3.0,7.0,1.50013506412506
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,10.0,24.0,1.94889998435974,0.0,2.33999991416931,1.98199999332428,0.0,0.0,42.6464004516602,0.0,0.0,0.0,4.0,3.79821109771729
-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%29,3.0,32.0,48.0,1.25709998607635,4.0,2.33999991416931,2.15599989891052,16.0,17.0,113.709701538086,3.0,0.0,0.0,27.0,1.58030045032501
-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%29,2.0,20.0,23.0,2.4423999786377,2.0,1.35000002384186,1.2849999666214,0.0,0.0,71.7750015258789,3.0,0.0,0.0,3.0,5.96531772613525
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,2.0,11.0,27.0,-0.766099989414215,7.0,1.67999994754791,2.33899998664856,0.0,0.0,39.3918991088867,12.0,0.0,6.0,6.0,0.586909234523773
-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%29,3.0,14.0,29.0,-1.51010000705719,7.0,1.35000002384186,-3.08800005912781,0.0,0.0,47.9440994262695,15.0,0.0,5.0,6.0,2.28040194511414
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0,16.0,29.0,1.01540005207062,1.0,2.45000004768372,1.06299996376038,6.0,6.0,36.029598236084,1.0,0.0,0.0,12.0,1.03103721141815
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,12.0,20.0,0.75110000371933,0.0,2.45000004768372,1.67700004577637,10.0,11.0,52.7025985717773,0.0,0.0,0.0,11.0,0.564151227474213
-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,0.0,19.0,24.0,-0.1875,2.0,2.00999999046326,2.58500003814697,5.0,5.0,7.40290021896362,3.0,0.0,0.0,17.0,0.03515625
-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%2C1-5H3,0.0,48.0,100.0,-2.59859991073608,14.0,5.19999980926514,4.80000019073486,6.0,6.0,47.8146018981934,8.0,1.0,7.0,7.0,6.75272178649902
-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%29,5.0,17.0,33.0,-1.90499997138977,8.0,1.24000000953674,-3.41100001335144,0.0,0.0,57.6123008728027,18.0,0.0,6.0,6.0,3.62902498245239
-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%2C1-2H3,0.0,25.0,54.0,-1.27579998970032,13.0,3.0,3.28099989891052,6.0,6.0,93.1712036132812,12.0,1.0,4.0,8.0,1.62766563892365
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,7.0,15.0,-0.666599988937378,1.0,1.57000005245209,0.46000000834465,0.0,0.0,23.9046993255615,2.0,0.0,0.0,3.0,0.444355547428131
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,8.0,16.0,-0.820699989795685,1.0,1.46000003814697,0.564999997615814,0.0,0.0,25.5237998962402,2.0,0.0,0.0,4.0,0.673548519611359
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,15.0,39.0,-2.97059988975525,1.0,2.45000004768372,4.59000015258789,0.0,0.0,47.1974983215332,2.0,0.0,0.0,3.0,8.82446479797363
-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%2C4-5H2,5.0,24.0,42.0,-1.32780003547668,5.0,1.89999997615814,-0.587999999523163,6.0,6.0,80.2148971557617,4.0,0.0,3.0,6.0,1.76305282115936
-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%29,3.0,14.0,20.0,-0.309399992227554,4.0,1.24000000953674,2.30399990081787,5.0,5.0,23.0333995819092,6.0,0.0,0.0,14.0,0.0957283601164818
-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%2C1-2H3,0.0,19.0,35.0,0.484200000762939,3.0,2.33999991416931,1.36800003051758,6.0,6.0,73.8518981933594,1.0,0.0,0.0,9.0,0.23444963991642
-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%29,2.0,23.0,32.0,-0.344099998474121,4.0,1.46000003814697,1.70799994468689,11.0,11.0,32.3064994812012,4.0,0.0,2.0,20.0,0.118404813110828
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.0,17.0,26.0,0.759599983692169,1.0,2.33999991416931,1.55599999427795,12.0,12.0,76.0034027099609,0.0,0.0,0.0,14.0,0.576992154121399
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0,10.0,17.0,0.595399975776672,1.0,1.89999997615814,3.21700000762939,6.0,6.0,8.38790035247803,2.0,0.0,0.0,9.0,0.354501157999039
-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%2918,0.0,26.0,22.0,5.84999990463257,0.0,1.24000000953674,6.35799980163574,0.0,0.0,92.3588027954102,0.0,1.0,0.0,0.0,34.2224998474121
-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%29,1.0,18.0,31.0,0.276100009679794,2.0,2.23000001907349,0.381000012159348,6.0,6.0,63.1978988647461,2.0,0.0,2.0,9.0,0.0762312114238739
-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%29,2.0,16.0,21.0,-0.625999987125397,3.0,1.35000002384186,0.989000022411346,10.0,10.0,20.8824996948242,2.0,0.0,0.0,15.0,0.391876012086868
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,1.0,6.0,15.0,0.862399995326996,3.0,1.78999996185303,0.955999970436096,0.0,0.0,26.3542995452881,7.0,0.0,3.0,5.0,0.743733763694763
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,7.0,19.0,1.65050005912781,4.0,1.67999994754791,1.59300005435944,0.0,0.0,38.6747016906738,8.0,0.0,2.0,0.0,2.72415018081665
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,2.0,8.0,19.0,-0.987999975681305,5.0,1.35000002384186,-1.692999958992,0.0,0.0,32.6351013183594,9.0,0.0,2.0,3.0,0.976144015789032
-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%29,0.0,49.0,109.0,-4.60459995269775,31.0,3.44000005722046,1.73099994659424,0.0,0.0,161.808502197266,50.0,3.0,20.0,3.0,21.2023410797119
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,2.0,10.0,23.0,-0.342500001192093,6.0,1.57000005245209,-1.04100000858307,0.0,0.0,41.4679985046387,11.0,0.0,3.0,3.0,0.117306247353554
-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%2C1-3H3,2.0,27.0,54.0,0.554099977016449,2.0,3.44000005722046,3.77500009536743,0.0,0.0,91.5783004760742,4.0,0.0,2.0,3.0,0.3070268034935
-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,0.0,20.0,22.0,2.66899991035461,0.0,2.11999988555908,4.15999984741211,12.0,12.0,25.7005996704102,0.0,0.0,0.0,14.0,7.12356090545654
-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%2C17H2,1.0,21.0,26.0,1.20550000667572,0.0,2.45000004768372,1.80400002002716,12.0,12.0,86.3414001464844,0.0,0.0,0.0,17.0,1.45323026180267
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,1.0,8.0,12.0,-0.378699988126755,0.0,1.46000003814697,-0.27700001001358,6.0,6.0,32.684398651123,0.0,0.0,0.0,7.0,0.143413692712784
-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%29,5.0,20.0,36.0,-1.07469999790192,6.0,1.24000000953674,-1.57200002670288,0.0,0.0,65.4400024414062,9.0,0.0,2.0,6.0,1.15498006343842
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.0,15.0,1.07599997520447,2.0,2.00999999046326,1.5110000371933,0.0,0.0,32.5885009765625,7.0,0.0,6.0,6.0,1.15777599811554
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,1.0,6.0,12.0,0.373800009489059,2.0,1.35000002384186,-0.0560000017285347,0.0,0.0,25.3031997680664,7.0,0.0,2.0,5.0,0.13972644507885
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,5.0,14.0,0.341199994087219,2.0,1.46000003814697,0.148000001907349,0.0,0.0,24.3442993164062,6.0,0.0,2.0,3.0,0.116417437791824
-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%29,1.0,19.0,32.0,1.99810004234314,4.0,2.33999991416931,2.25799989700317,6.0,6.0,73.4293975830078,7.0,0.0,3.0,7.0,3.99240350723267
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,1.0,16.0,23.0,0.171200007200241,0.0,2.55999994277954,1.21399998664856,13.0,15.0,63.2957000732422,0.0,0.0,0.0,14.0,0.0293094404041767
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,5.0,12.0,-0.353300005197525,1.0,1.24000000953674,0.0769999995827675,0.0,0.0,16.7791996002197,6.0,0.0,0.0,4.0,0.12482088804245
-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%2C1-4H3,0.0,21.0,44.0,2.4867000579834,9.0,2.45000004768372,2.3840000629425,6.0,6.0,90.7237014770508,11.0,0.0,3.0,7.0,6.18367671966553
-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%2C1-3H3,0.0,21.0,42.0,1.09650003910065,6.0,3.0,0.94599997997284,12.0,12.0,89.5445022583008,8.0,0.0,2.0,6.0,1.20231223106384
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,1.0,11.0,23.0,0.219999998807907,5.0,1.46000003814697,-0.623000025749207,0.0,0.0,42.4575004577637,12.0,0.0,3.0,6.0,0.0483999997377396
-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%2B1,4.0,18.0,32.0,0.232800006866455,4.0,2.00999999046326,0.681999981403351,6.0,6.0,64.4306030273438,4.0,0.0,2.0,6.0,0.0541958399116993
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,3.0,4.0,0.971199989318848,0.0,1.46000003814697,1.98599994182587,0.0,0.0,20.1837997436523,4.0,0.0,2.0,2.0,0.94322943687439
-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%2B1,2.0,51.0,84.0,1.81560003757477,11.0,4.42999982833862,2.68099999427795,24.0,24.0,202.962997436523,4.0,1.0,2.0,21.0,3.29640340805054
-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%29,4.0,38.0,49.0,-0.773699998855591,5.0,2.00999999046326,-1.82099997997284,16.0,17.0,133.305099487305,3.0,1.0,0.0,35.0,0.59861171245575
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1.0,14.0,29.0,0.0841000005602837,5.0,1.46000003814697,0.834999978542328,0.0,0.0,55.7243003845215,4.0,0.0,2.0,5.0,0.0070728100836277
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0,13.0,22.0,1.04019999504089,2.0,2.33999991416931,2.47099995613098,6.0,6.0,50.7649993896484,3.0,0.0,3.0,8.0,1.08201599121094
-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%2C3-6H2,1.0,20.0,31.0,-1.27649998664856,5.0,1.57000005245209,0.437000006437302,5.0,5.0,43.4118995666504,3.0,0.0,2.0,14.0,1.62945222854614
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.0,8.0,17.0,0.65310001373291,0.0,2.11999988555908,0.716000020503998,6.0,6.0,38.7876014709473,0.0,0.0,0.0,7.0,0.426539599895477
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,1.0,8.0,16.0,-0.889299988746643,1.0,1.46000003814697,-0.569999992847443,0.0,0.0,26.9556007385254,2.0,0.0,0.0,3.0,0.790854513645172
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,3.0,11.0,26.0,-1.50940001010895,6.0,1.46000003814697,-1.90499997138977,0.0,0.0,43.181999206543,12.0,0.0,3.0,3.0,2.2782883644104
-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%29,1.0,19.0,30.0,1.9621000289917,1.0,2.89000010490417,2.59800004959106,12.0,12.0,74.8607025146484,4.0,0.0,2.0,15.0,3.8498363494873
-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%2C1H3,0.0,24.0,43.0,1.53629994392395,9.0,3.10999989509583,3.38800001144409,12.0,12.0,91.9810028076172,7.0,0.0,4.0,12.0,2.36021757125854
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,8.0,18.0,1.51470005512238,1.0,2.33999991416931,2.93799996376038,6.0,6.0,40.0862007141113,2.0,0.0,2.0,6.0,2.2943160533905
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.0,9.0,16.0,1.37969994544983,1.0,2.00999999046326,1.07299995422363,6.0,6.0,36.0083999633789,1.0,0.0,0.0,8.0,1.90357208251953
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,3.0,10.0,1.41499996185303,1.0,1.89999997615814,1.9559999704361,0.0,0.0,20.2943992614746,4.0,0.0,4.0,4.0,2.00222492218018
-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%2C2-3H3,0.0,28.0,53.0,1.32949995994568,2.0,3.54999995231628,3.98399996757507,0.0,0.0,93.5656967163086,4.0,0.0,2.0,4.0,1.76757025718689
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1.0,16.0,25.0,0.931100010871887,2.0,2.45000004768372,1.82599997520447,12.0,12.0,70.4521026611328,0.0,0.0,0.0,14.0,0.86694723367691
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,6.0,8.0,2.29769992828369,1.0,1.12999999523163,2.81800007820129,0.0,0.0,21.816499710083,7.0,0.0,2.0,0.0,5.27942514419556
-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%29,1.0,22.0,30.0,2.49710011482239,3.0,2.55999994277954,2.99499988555908,12.0,12.0,74.8359985351562,7.0,0.0,2.0,15.0,6.23550844192505
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,3.0,7.0,-0.280600011348724,0.0,1.24000000953674,0.34799998998642,0.0,0.0,8.30230045318604,4.0,0.0,0.0,2.0,0.0787363573908806
-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%2C1-3H3,1.0,32.0,44.0,-2.1324999332428,3.0,2.77999997138977,2.13199996948242,12.0,12.0,103.514297485352,2.0,0.0,0.0,20.0,4.54755640029907
-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%2C7H2,2.0,15.0,27.0,-1.49360001087189,2.0,2.11999988555908,0.523000001907349,6.0,6.0,51.6682014465332,2.0,0.0,0.0,6.0,2.23084092140198
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,2.0,11.0,17.0,-1.25680005550385,1.0,1.57000005245209,1.11899995803833,6.0,6.0,9.67249965667725,2.0,0.0,0.0,11.0,1.57954621315002
-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%29,3.0,30.0,42.0,-1.24890005588531,6.0,2.33999991416931,0.386000007390976,12.0,12.0,108.446899414062,4.0,0.0,0.0,28.0,1.55975115299225
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,11.0,22.0,1.07070004940033,2.0,2.00999999046326,0.5,6.0,6.0,48.8911018371582,5.0,0.0,0.0,9.0,1.14639854431152
-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,5.0,24.0,34.0,-2.92689990997314,1.0,2.33999991416931,0.0280000008642673,12.0,12.0,26.5088005065918,0.0,0.0,0.0,11.0,8.56674385070801
-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%2920,0.0,25.0,21.0,4.4987998008728,0.0,1.35000002384186,3.7260000705719,0.0,0.0,83.1997985839844,0.0,0.0,0.0,2.0,20.239200592041
-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%2C1H3,1.0,25.0,36.0,0.166700005531311,3.0,2.67000007629395,6.9210000038147,12.0,12.0,33.880500793457,2.0,0.0,0.0,22.0,0.0277888905256987
-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%29,1.0,18.0,40.0,2.15569996833801,6.0,2.77999997138977,2.58999991416931,6.0,6.0,73.7997970581055,10.0,0.0,5.0,7.0,4.6470422744751
-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%2C15H2,1.0,19.0,26.0,0.30009999871254,0.0,2.67000007629395,0.298000007867813,12.0,12.0,71.2730026245117,0.0,0.0,0.0,17.0,0.0900600105524063
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,9.0,21.0,2.74259996414185,0.0,2.45000004768372,3.25799989700317,6.0,6.0,43.8017997741699,0.0,0.0,0.0,6.0,7.52185487747192
-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%29,2.0,12.0,25.0,0.418500006198883,6.0,1.35000002384186,0.168999999761581,0.0,0.0,48.5611991882324,13.0,0.0,3.0,6.0,0.175142243504524
-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%2C5-6H2,5.0,25.0,36.0,-1.04719996452332,0.0,2.55999994277954,0.753000020980835,12.0,12.0,83.6788024902344,0.0,0.0,0.0,9.0,1.09662783145905
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,2.0,8.0,1.24150002002716,0.0,1.57000005245209,1.73599994182587,0.0,0.0,18.589599609375,3.0,0.0,2.0,0.0,1.54132223129272
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0,17.0,31.0,0.82370001077652,6.0,2.00999999046326,1.69500005245209,6.0,6.0,67.0721969604492,7.0,0.0,3.0,13.0,0.678481698036194
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.0,11.0,-0.483700007200241,0.0,1.78999996185303,0.757000029087067,0.0,0.0,18.8031997680664,0.0,0.0,0.0,3.0,0.233965694904327
-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%29,1.0,21.0,31.0,-2.56809997558594,2.0,2.23000001907349,1.74300003051758,6.0,6.0,66.0325012207031,2.0,0.0,2.0,12.0,6.59513759613037
-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%29,3.0,17.0,31.0,-0.553399980068207,2.0,2.11999988555908,1.38499999046326,6.0,6.0,57.1469993591309,2.0,0.0,0.0,8.0,0.306251555681229
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.0,6.0,12.0,0.351799994707108,0.0,1.46000003814697,0.122000001370907,0.0,0.0,26.6289005279541,0.0,0.0,0.0,3.0,0.123763240873814
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,3.0,9.0,19.0,-0.402099996805191,5.0,1.24000000953674,-0.5,0.0,0.0,32.0351982116699,10.0,0.0,3.0,6.0,0.161684408783913
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,9.0,13.0,3.71169996261597,1.0,1.46000003814697,4.05600023269653,0.0,0.0,50.2621994018555,10.0,0.0,4.0,4.0,13.7767171859741
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,2.0,11.0,17.0,-1.25680005550385,1.0,1.57000005245209,1.54799997806549,6.0,6.0,9.67249965667725,2.0,0.0,0.0,11.0,1.57954621315002
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,5.0,9.0,0.123400002717972,1.0,1.24000000953674,-0.479000002145767,0.0,0.0,21.0093994140625,6.0,0.0,0.0,5.0,0.015227559953928
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,6.0,17.0,0.523400008678436,1.0,1.57000005245209,1.06099998950958,0.0,0.0,34.2011985778809,7.0,0.0,0.0,3.0,0.273947566747665
-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%29,3.0,24.0,37.0,-0.882099986076355,4.0,2.11999988555908,2.60400009155273,6.0,6.0,37.657600402832,4.0,0.0,2.0,10.0,0.778100430965424
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,16.0,44.0,-1.63800001144409,12.0,2.23000001907349,3.35999989509583,0.0,0.0,60.3110008239746,17.0,1.0,4.0,5.0,2.68304395675659
-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%2C1H3,0.0,24.0,37.0,1.40890002250671,4.0,3.0,1.53699994087219,16.0,17.0,98.3712005615234,4.0,0.0,2.0,21.0,1.98499917984009
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,5.0,8.0,1.85399997234344,1.0,1.24000000953674,2.40000009536743,0.0,0.0,16.7623996734619,6.0,0.0,2.0,0.0,3.43731594085693
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,9.0,14.0,-0.0465999990701675,1.0,1.78999996185303,2.89400005340576,6.0,6.0,2.88579988479614,3.0,0.0,0.0,9.0,0.00217155995778739
-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%2C1-3H3,4.0,16.0,35.0,0.195700004696846,4.0,2.33999991416931,0.814999997615814,6.0,6.0,66.4218978881836,8.0,0.0,3.0,8.0,0.0382984913885593
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,2.0,9.0,14.0,0.174500003457069,1.0,1.12999999523163,0.790000021457672,0.0,0.0,27.300199508667,2.0,0.0,0.0,3.0,0.0304502490907907
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,54.0,93.0,3.89560008049011,13.0,4.53999996185303,2.77600002288818,24.0,24.0,219.49870300293,4.0,1.0,2.0,20.0,15.1756992340088
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,10.0,17.0,0.874100029468536,0.0,2.23000001907349,1.067999958992,6.0,6.0,39.8465003967285,0.0,0.0,0.0,7.0,0.764050781726837
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,8.0,23.0,-0.564000010490417,5.0,1.78999996185303,1.28699994087219,0.0,0.0,35.7020988464355,9.0,0.0,3.0,3.0,0.31809601187706
-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%2C1-4H3,2.0,20.0,41.0,2.41380000114441,4.0,3.10999989509583,2.9760000705719,12.0,12.0,91.3106002807617,3.0,0.0,0.0,7.0,5.82643032073975
-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%2C6H2,0.0,15.0,26.0,-1.66919994354248,2.0,1.89999997615814,0.300999999046326,0.0,0.0,47.7510986328125,2.0,0.0,0.0,6.0,2.7862286567688
-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%29,1.0,17.0,21.0,0.239399999380112,3.0,1.46000003814697,1.51699995994568,10.0,10.0,22.1271991729736,3.0,0.0,0.0,16.0,0.0573123581707478
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,3.0,9.0,0.487399995326996,1.0,1.46000003814697,0.426999986171722,0.0,0.0,17.6518993377686,4.0,0.0,0.0,0.0,0.237558767199516
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,10.0,21.0,-1.02520000934601,5.0,1.57000005245209,-0.981000006198883,0.0,0.0,39.3218994140625,11.0,0.0,3.0,3.0,1.05103504657745
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,5.0,8.0,0.965200006961823,1.0,1.24000000953674,0.570999979972839,0.0,0.0,22.619499206543,6.0,0.0,2.0,3.0,0.931611061096191
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0,13.0,24.0,-0.162799999117851,2.0,2.33999991416931,2.64800000190735,6.0,6.0,49.5388984680176,3.0,0.0,3.0,8.0,0.0265038404613733
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,2.0,10.0,20.0,-1.48860001564026,1.0,1.89999997615814,0.0719999969005585,6.0,6.0,44.6988983154297,2.0,0.0,0.0,9.0,2.21592998504639
-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%2C16-17H2,2.0,18.0,29.0,1.21580004692078,2.0,2.45000004768372,1.65600001811981,12.0,12.0,80.6044006347656,0.0,0.0,0.0,7.0,1.47816967964172
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,2.0,9.0,21.0,-0.190099999308586,5.0,1.46000003814697,1.20099997520447,0.0,0.0,33.5686988830566,10.0,0.0,4.0,6.0,0.0361380092799664
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,1.0,10.0,21.0,0.154499992728233,1.0,2.11999988555908,0.745000004768372,6.0,6.0,45.4310989379883,2.0,0.0,0.0,8.0,0.023870250210166
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0,16.0,31.0,2.02690005302429,5.0,2.33999991416931,2.39499998092651,6.0,6.0,66.6689987182617,9.0,0.0,3.0,7.0,4.10832357406616
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,12.0,35.0,-1.71599996089935,9.0,2.23000001907349,3.56299996376038,0.0,0.0,47.3484992980957,13.0,0.0,5.0,3.0,2.94465589523315
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,2.0,9.0,16.0,-0.621299982070923,0.0,1.78999996185303,0.409000009298325,6.0,6.0,42.771598815918,0.0,0.0,0.0,8.0,0.386013686656952
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,2.0,9.0,17.0,0.723599970340729,0.0,2.00999999046326,1.47500002384186,6.0,6.0,38.4487991333008,0.0,0.0,0.0,8.0,0.523596942424774
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,5.0,12.0,0.24609999358654,2.0,1.24000000953674,-0.741999983787537,0.0,0.0,15.5367002487183,6.0,0.0,0.0,4.0,0.060565210878849
-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%29,1.0,19.0,29.0,1.10889995098114,1.0,2.45000004768372,2.82200002670288,12.0,12.0,70.9686965942383,0.0,0.0,0.0,16.0,1.22965919971466
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,1.0,8.0,19.0,0.168200001120567,5.0,1.57000005245209,-0.368999987840652,0.0,0.0,35.505500793457,9.0,0.0,3.0,3.0,0.0282912403345108
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,1.0,4.0,10.0,-0.141599997878075,0.0,1.67999994754791,0.270000010728836,0.0,0.0,15.6279001235962,0.0,0.0,0.0,0.0,0.0200505591928959
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,3.0,11.0,24.0,-2.28169989585876,6.0,1.46000003814697,-2.04999995231628,0.0,0.0,36.5236015319824,12.0,0.0,3.0,1.0,5.20615482330322
-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%2C1H3,1.0,15.0,30.0,-1.56359994411469,6.0,2.00999999046326,-0.563000023365021,6.0,6.0,57.0178985595703,9.0,0.0,4.0,6.0,2.44484496116638
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,2.0,8.0,12.0,-1.00600004196167,0.0,1.46000003814697,-0.90200001001358,6.0,6.0,26.2705993652344,0.0,0.0,0.0,8.0,1.01203596591949
-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%29,1.0,18.0,27.0,-0.409000009298325,3.0,1.57000005245209,2.05599999427795,5.0,5.0,36.9487991333008,2.0,0.0,0.0,14.0,0.167281001806259
-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%2C1H3,0.0,22.0,43.0,2.8150999546051,8.0,3.10999989509583,3.43700003623962,12.0,12.0,98.2973022460938,9.0,0.0,3.0,7.0,7.92478799819946
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,15.0,20.0,0.309899985790253,3.0,1.35000002384186,0.727999985218048,6.0,6.0,52.4916000366211,5.0,0.0,2.0,8.0,0.0960380136966705
-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,0.0,19.0,22.0,4.62779998779297,1.0,2.11999988555908,4.84800004959106,12.0,12.0,87.7686004638672,0.0,0.0,0.0,12.0,21.4165325164795
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,5.0,12.0,1.97959995269775,2.0,1.67999994754791,1.94000005722046,0.0,0.0,30.9741992950439,6.0,0.0,4.0,2.0,3.91881608963013
-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%29,3.0,18.0,33.0,-0.196799993515015,0.0,2.55999994277954,1.24699997901917,6.0,6.0,65.9133987426758,0.0,0.0,0.0,7.0,0.0387302413582802
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,6.0,9.0,15.0,0.125400006771088,0.0,1.12999999523163,1.6710000038147,0.0,0.0,26.099100112915,0.0,1.0,0.0,9.0,0.0157251600176096
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,6.0,1.08599996566772,0.0,1.57000005245209,1.72500002384186,0.0,0.0,17.5953998565674,3.0,0.0,2.0,2.0,1.17939603328705
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,6.0,1.00199997425079,0.0,1.57000005245209,1.54900002479553,0.0,0.0,14.7774000167847,3.0,0.0,2.0,2.0,1.00400400161743
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,6.0,12.0,1.40339994430542,0.0,2.11999988555908,2.08200001716614,6.0,6.0,30.9557991027832,0.0,0.0,0.0,6.0,1.96953153610229
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,7.0,15.0,0.834699988365173,0.0,1.78999996185303,0.354999989271164,0.0,0.0,24.6285991668701,0.0,0.0,0.0,3.0,0.696724116802216
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,2.0,9.0,22.0,-0.998700022697449,5.0,1.46000003814697,-1.23300004005432,0.0,0.0,37.2195014953613,10.0,0.0,3.0,3.0,0.99740171432495
-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%2C1-4H3,0.0,27.0,43.0,0.70770001411438,1.0,3.22000002861023,3.75,12.0,12.0,46.9622001647949,2.0,0.0,0.0,19.0,0.500839293003082
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,2.0,3.0,9.0,-0.0716999992728233,0.0,1.46000003814697,0.32600000500679,0.0,0.0,13.9007997512817,4.0,0.0,2.0,3.0,0.00514088990166783
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,12.0,12.0,3.61560010910034,0.0,1.46000003814697,4.27799987792969,6.0,6.0,59.2529983520508,0.0,0.0,0.0,6.0,13.0725631713867
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,8.0,12.0,2.14079999923706,0.0,1.89999997615814,1.97000002861023,6.0,6.0,40.3881988525391,0.0,0.0,0.0,6.0,4.58302450180054
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,5.0,6.0,1.28159999847412,0.0,1.24000000953674,1.182000041008,0.0,0.0,12.4054002761841,6.0,0.0,2.0,2.0,1.64249861240387
-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%2C1-6H3,0.0,24.0,56.0,4.16400003433228,7.0,3.66000008583069,6.89799976348877,0.0,0.0,105.91429901123,15.0,1.0,9.0,10.0,17.3388957977295
-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%2C1-2H3,2.0,21.0,40.0,1.97979998588562,4.0,3.22000002861023,4.05200004577637,12.0,12.0,91.2618026733398,6.0,0.0,6.0,16.0,3.9196081161499
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,1.0,11.0,14.0,1.4213000535965,1.0,1.35000002384186,0.917999982833862,0.0,0.0,41.2304000854492,2.0,0.0,0.0,5.0,2.0200936794281
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,12.0,20.0,1.07280004024506,3.0,1.89999997615814,0.777999997138977,6.0,6.0,49.0309982299805,6.0,0.0,0.0,11.0,1.15089988708496
-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%2C1-2H3,0.0,17.0,32.0,0.915000021457672,1.0,2.77999997138977,1.18599998950958,12.0,12.0,75.1350021362305,0.0,0.0,0.0,14.0,0.837225019931793
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0,17.0,25.0,0.678300023078918,2.0,1.89999997615814,2.51799988746643,11.0,11.0,15.9699001312256,2.0,0.0,0.0,14.0,0.46009087562561
-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%2C1-6H3,0.0,30.0,62.0,0.440600007772446,10.0,2.89000010490417,0.513999998569489,0.0,0.0,106.569602966309,14.0,0.0,5.0,5.0,0.19412836432457
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,11.0,26.0,3.16650009155273,6.0,1.89999997615814,2.74499988555908,0.0,0.0,62.7835998535156,12.0,0.0,3.0,3.0,10.0267219543457
-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%2C1H3,0.0,15.0,28.0,-0.993900001049042,6.0,2.00999999046326,-0.542999982833862,6.0,6.0,58.0390014648438,9.0,0.0,4.0,8.0,0.987837195396423
-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%2C8-9H2,0.0,25.0,39.0,-0.440600007772446,5.0,1.78999996185303,1.02499997615814,5.0,5.0,57.0368995666504,2.0,0.0,0.0,14.0,0.19412836432457
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,8.0,16.0,1.91530001163483,1.0,2.33999991416931,2.93700003623962,6.0,6.0,39.8829002380371,2.0,0.0,2.0,8.0,3.66837406158447
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,1.0,7.0,20.0,1.03400003910065,3.0,1.67999994754791,1.17799997329712,0.0,0.0,37.1855010986328,8.0,0.0,2.0,3.0,1.06915605068207
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,2.0,7.0,15.0,0.675700008869171,3.0,1.24000000953674,0.273999989032745,0.0,0.0,27.1250991821289,8.0,0.0,2.0,6.0,0.456570476293564
-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%29,2.0,22.0,35.0,-1.93340003490448,3.0,2.33999991416931,-0.702000021934509,12.0,12.0,86.4630966186523,2.0,0.0,0.0,9.0,3.73803567886353
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,1.0,7.0,18.0,-0.736599981784821,4.0,1.46000003814697,-0.625999987125397,0.0,0.0,29.2544002532959,8.0,0.0,3.0,3.0,0.542579531669617
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,12.0,26.0,-0.545499980449677,3.0,1.46000003814697,-1.04700005054474,0.0,0.0,44.0197982788086,6.0,0.0,0.0,5.0,0.297570258378983
-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%29,0.0,18.0,23.0,-0.180999994277954,4.0,1.35000002384186,2.51999998092651,10.0,10.0,25.4272003173828,4.0,0.0,0.0,17.0,0.0327610000967979
-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%29,3.0,13.0,25.0,0.633899986743927,4.0,2.00999999046326,1.57599997520447,6.0,6.0,52.198299407959,4.0,0.0,2.0,11.0,0.401829212903976
-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%2C1-3H3,0.0,9.0,19.0,1.73310005664825,0.0,2.23000001907349,1.30799996852875,6.0,6.0,41.125301361084,0.0,0.0,0.0,7.0,3.00363564491272
-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%29,1.0,25.0,45.0,1.87249994277954,4.0,3.32999992370605,4.16200017929077,12.0,12.0,96.1939010620117,7.0,0.0,3.0,7.0,3.5062563419342
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.0,16.0,27.0,0.110399998724461,2.0,2.45000004768372,0.731000006198883,12.0,12.0,75.4600982666016,0.0,0.0,0.0,7.0,0.0121881598606706
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.0,14.0,23.0,0.208299994468689,2.0,2.23000001907349,0.847000002861023,6.0,6.0,51.972900390625,4.0,0.0,3.0,8.0,0.0433888882398605
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,6.0,11.0,-0.281399995088577,0.0,1.89999997615814,-0.0410000011324883,6.0,6.0,27.3862991333008,0.0,0.0,0.0,6.0,0.079185962677002
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,10.0,17.0,0.595399975776672,1.0,1.89999997615814,3.00600004196167,6.0,6.0,8.38790035247803,2.0,0.0,0.0,9.0,0.354501157999039
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,3.0,5.0,2.228600025177,0.0,1.24000000953674,3.08800005912781,0.0,0.0,29.7896995544434,3.0,0.0,0.0,0.0,4.96665811538696
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,7.0,13.0,-0.657599985599518,0.0,1.35000002384186,-0.78600001335144,0.0,0.0,22.3278007507324,0.0,0.0,0.0,4.0,0.432437747716904
-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%29,3.0,13.0,21.0,0.202900007367134,2.0,2.00999999046326,0.888000011444092,6.0,6.0,50.4095001220703,5.0,0.0,3.0,13.0,0.0411684103310108
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,1.0,11.0,20.0,0.466500014066696,1.0,1.78999996185303,-0.377999991178513,6.0,6.0,45.7070999145508,3.0,0.0,0.0,10.0,0.217622250318527
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,1.0,16.0,25.0,1.02269995212555,3.0,2.45000004768372,1.54799997806549,12.0,12.0,64.6376037597656,2.0,0.0,0.0,15.0,1.04591524600983
-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%29,2.0,14.0,29.0,-0.651400029659271,3.0,1.46000003814697,0.00999999977648258,0.0,0.0,50.8755989074707,4.0,0.0,0.0,3.0,0.424321949481964
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,8.0,1.80079996585846,1.0,1.46000003814697,2.41599988937378,0.0,0.0,26.6226005554199,4.0,0.0,2.0,0.0,3.24288058280945
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,5.0,11.0,2.2056999206543,2.0,1.46000003814697,2.37899994850159,0.0,0.0,29.6690998077393,6.0,0.0,3.0,0.0,4.8651123046875
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,12.0,21.0,0.621200025081635,3.0,2.23000001907349,0.903999984264374,6.0,6.0,46.3440017700195,2.0,0.0,0.0,7.0,0.385889440774918
-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%29,1.0,11.0,21.0,0.364499986171722,2.0,1.78999996185303,0.88400000333786,6.0,6.0,45.2159996032715,3.0,0.0,3.0,7.0,0.132860243320465
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.0,10.0,21.0,0.154499992728233,1.0,2.11999988555908,0.955999970436096,6.0,6.0,45.4310989379883,2.0,0.0,0.0,8.0,0.023870250210166
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,2.0,11.0,21.0,-0.343699991703033,6.0,1.01999998092651,1.25399994850159,0.0,0.0,33.7650985717773,12.0,0.0,3.0,9.0,0.118129692971706
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,2.0,8.0,18.0,0.097900003194809,4.0,1.35000002384186,0.632000029087067,0.0,0.0,30.6571006774902,9.0,0.0,3.0,6.0,0.00958441011607647
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.0,15.0,28.0,0.47299998998642,1.0,2.33999991416931,0.361000001430511,6.0,6.0,60.1655006408691,0.0,0.0,0.0,10.0,0.223728999495506
-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%29,4.0,25.0,47.0,2.01740002632141,6.0,2.33999991416931,0.679000020027161,6.0,6.0,100.696998596191,8.0,0.0,2.0,9.0,4.0699028968811
-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,1.0,21.0,31.0,1.54009997844696,2.0,2.89000010490417,2.65599989891052,12.0,12.0,84.2917022705078,2.0,0.0,0.0,19.0,2.37190794944763
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.0,9.0,19.0,0.748399972915649,1.0,2.23000001907349,1.11899995803833,6.0,6.0,41.5969009399414,3.0,0.0,2.0,6.0,0.560102581977844
-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%2C1H3,0.0,27.0,37.0,-1.15880000591278,1.0,2.67000007629395,0.456000000238419,6.0,6.0,80.4264984130859,2.0,0.0,0.0,11.0,1.34281742572784
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,3.0,5.0,1.82099997997284,0.0,1.24000000953674,2.41199994087219,0.0,0.0,24.172700881958,3.0,0.0,0.0,0.0,3.31604099273682
-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%29,5.0,17.0,24.0,-0.496199995279312,2.0,1.24000000953674,1.74699997901917,5.0,5.0,27.5818004608154,2.0,0.0,0.0,8.0,0.246214434504509
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,6.0,16.0,-0.120600000023842,2.0,1.35000002384186,-0.214000001549721,0.0,0.0,26.142599105835,7.0,0.0,0.0,4.0,0.0145443603396416
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,3.0,5.0,1.6172000169754,0.0,1.24000000953674,2.07399988174438,0.0,0.0,21.364200592041,3.0,0.0,0.0,0.0,2.6153359413147
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,13.0,38.0,-2.2525999546051,10.0,2.33999991416931,4.48899984359741,0.0,0.0,48.2574996948242,14.0,0.0,10.0,3.0,5.07420682907104
-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%29,4.0,27.0,42.0,-1.33819997310638,4.0,2.11999988555908,-0.252000004053116,0.0,0.0,81.9337005615234,5.0,0.0,0.0,10.0,1.79077923297882
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,8.0,16.0,0.52319997549057,1.0,1.46000003814697,0.714999973773956,0.0,0.0,35.2994003295898,2.0,0.0,0.0,3.0,0.273738235235214
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1.0,12.0,18.0,4.16340017318726,0.0,1.46000003814697,3.83400011062622,0.0,0.0,54.0810012817383,0.0,0.0,0.0,0.0,17.3339004516602
-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%29,8.0,65.0,88.0,-4.44140005111694,11.0,2.33999991416931,-2.9300000667572,24.0,24.0,227.668395996094,3.0,3.0,0.0,58.0,19.7260341644287
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,2.0,6.0,16.0,-0.344300001859665,0.0,1.67999994754791,-0.174999997019768,0.0,0.0,24.4801998138428,0.0,0.0,0.0,0.0,0.118542492389679
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,6.0,17.0,0.591600000858307,3.0,1.57000005245209,0.570999979972839,0.0,0.0,28.6380996704102,7.0,0.0,2.0,3.0,0.349990546703339
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,5.0,6.0,2.42880010604858,0.0,1.24000000953674,3.02600002288818,0.0,0.0,30.9454002380371,6.0,0.0,2.0,2.0,5.89906930923462
-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%29,3.0,59.0,84.0,2.54169988632202,10.0,3.66000008583069,1.63100004196167,30.0,30.0,215.361694335938,4.0,1.0,0.0,51.0,6.46023893356323
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,12.0,26.0,-0.0710000023245811,2.0,1.89999997615814,1.24000000953674,0.0,0.0,38.7957992553711,4.0,0.0,2.0,3.0,0.00504099996760488
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.0,9.0,20.0,1.09949994087219,0.0,2.23000001907349,1.10800004005432,6.0,6.0,43.0695991516113,0.0,0.0,0.0,7.0,1.20890021324158
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,3.0,10.0,23.0,-1.49870002269745,6.0,1.35000002384186,-2.36500000953674,0.0,0.0,38.597599029541,11.0,0.0,3.0,3.0,2.24610161781311
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,4.0,9.0,0.924300014972687,2.0,1.35000002384186,0.833999991416931,0.0,0.0,22.2912998199463,5.0,0.0,0.0,0.0,0.854330480098724
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,2.0,10.0,22.0,0.0143999997526407,5.0,1.35000002384186,-0.633000016212463,0.0,0.0,38.9272994995117,11.0,0.0,2.0,6.0,0.000207360004424118
-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%2922,0.0,24.0,23.0,6.28609991073608,2.0,1.57000005245209,9.27099990844727,12.0,12.0,137.528106689453,0.0,1.0,0.0,13.0,39.5150527954102
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,2.0,9.0,20.0,-1.46920001506805,6.0,1.46000003814697,-1.74500000476837,0.0,0.0,33.4347991943359,10.0,0.0,3.0,4.0,2.15854859352112
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,10.0,18.0,1.03320002555847,4.0,1.12999999523163,1.20700001716614,0.0,0.0,42.2757987976074,11.0,0.0,2.0,7.0,1.06750226020813
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,1.0,6.0,15.0,-0.448599994182587,3.0,1.35000002384186,-0.984000027179718,0.0,0.0,26.3428001403809,7.0,0.0,2.0,3.0,0.201241955161095
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,4.0,9.0,1.51820003986359,1.0,1.57000005245209,2.09899997711182,0.0,0.0,25.2765998840332,5.0,0.0,3.0,2.0,2.30493116378784
-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%29,1.0,16.0,25.0,1.0194000005722,4.0,2.11999988555908,1.22800004482269,6.0,6.0,66.7221984863281,8.0,0.0,4.0,14.0,1.03917634487152
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,8.0,19.0,1.32439994812012,5.0,1.78999996185303,0.9549999833107,0.0,0.0,38.3759002685547,9.0,0.0,3.0,3.0,1.75403535366058
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,1.0,7.0,18.0,-0.459300011396408,3.0,1.46000003814697,-0.523999989032745,0.0,0.0,30.9272003173828,8.0,0.0,3.0,3.0,0.210956484079361
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,1.0,10.0,15.0,-0.400299996137619,1.0,1.24000000953674,-0.819000005722046,0.0,0.0,31.1375007629395,2.0,0.0,0.0,8.0,0.160240083932877
-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%29,1.0,13.0,19.0,1.20679998397827,2.0,1.78999996185303,1.74300003051758,6.0,6.0,53.0308990478516,2.0,0.0,0.0,10.0,1.4563661813736
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,5.0,1.07290005683899,0.0,1.35000002384186,1.51900005340576,0.0,0.0,16.4382991790771,2.0,0.0,0.0,0.0,1.15111446380615
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,16.0,29.0,0.953599989414215,9.0,1.35000002384186,4.00699996948242,0.0,0.0,42.5970993041992,17.0,0.0,4.0,3.0,0.909352958202362
-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%2C1-2H3,0.0,23.0,34.0,-0.744799971580505,5.0,2.55999994277954,5.04400014877319,12.0,12.0,86.2967987060547,3.0,1.0,0.0,20.0,0.554727017879486
-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%29,7.0,18.0,33.0,-1.73510003089905,2.0,1.35000002384186,-1.72200000286102,0.0,0.0,51.6804008483887,1.0,1.0,0.0,4.0,3.01057195663452
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,11.0,26.0,0.0266999993473291,1.0,1.78999996185303,0.517000019550323,0.0,0.0,45.269401550293,1.0,0.0,0.0,3.0,0.000712890003342181
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,6.0,16.0,-0.394499987363815,2.0,1.57000005245209,1.08500003814697,0.0,0.0,20.899299621582,7.0,0.0,4.0,2.0,0.155630245804787
-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%2C1H3,0.0,25.0,43.0,0.229800000786781,5.0,3.10999989509583,2.36999988555908,12.0,12.0,95.2453002929688,4.0,0.0,4.0,18.0,0.0528080388903618
-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,2.0,27.0,38.0,1.92560005187988,2.0,3.22000002861023,1.61300003528595,18.0,18.0,99.7927017211914,0.0,0.0,0.0,9.0,3.70793533325195
-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%29,1.0,18.0,27.0,0.187299996614456,4.0,1.57000005245209,1.76800000667572,10.0,10.0,29.889799118042,4.0,0.0,0.0,15.0,0.0350812897086143
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.0,6.0,12.0,-0.0553999990224838,0.0,1.67999994754791,0.321000009775162,0.0,0.0,20.1375007629395,0.0,0.0,0.0,3.0,0.00306916004046798
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,9.0,20.0,0.149599999189377,5.0,1.67999994754791,-0.0130000002682209,0.0,0.0,38.8488998413086,10.0,0.0,3.0,3.0,0.0223801601678133
-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%29,2.0,19.0,26.0,-0.164199993014336,4.0,1.89999997615814,2.62199997901917,10.0,10.0,23.6989002227783,5.0,0.0,3.0,18.0,0.0269616395235062
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,1.0,14.0,28.0,0.686500012874603,4.0,2.11999988555908,0.671000003814697,6.0,6.0,59.3485984802246,8.0,0.0,3.0,6.0,0.471282243728638
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,13.0,19.0,0.548799991607666,2.0,1.57000005245209,2.68199992179871,6.0,6.0,11.273699760437,2.0,0.0,0.0,12.0,0.301181435585022
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,1.0,7.0,14.0,0.206699997186661,0.0,2.00999999046326,0.535000026226044,6.0,6.0,34.5055999755859,0.0,0.0,0.0,7.0,0.0427248887717724
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.0,12.0,20.0,-0.848299980163574,2.0,1.67999994754791,1.20899999141693,6.0,6.0,14.4237003326416,2.0,0.0,0.0,11.0,0.719612896442413
-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%2C5-8H2,0.0,18.0,30.0,-0.160999998450279,6.0,2.33999991416931,0.569999992847443,6.0,6.0,61.7322006225586,2.0,0.0,0.0,8.0,0.0259210001677275
-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%29,3.0,14.0,23.0,0.59799998998642,4.0,1.24000000953674,1.09899997711182,0.0,0.0,31.4605007171631,6.0,0.0,2.0,12.0,0.357603996992111
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,13.0,26.0,2.20379996299744,9.0,1.24000000953674,1.60500001907349,0.0,0.0,56.1287002563477,14.0,0.0,2.0,5.0,4.85673427581787
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.0,7.0,-0.130899995565414,0.0,1.57000005245209,-0.189999997615814,0.0,0.0,11.0434999465942,0.0,0.0,0.0,0.0,0.0171348098665476
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,5.0,11.0,0.759199976921082,2.0,1.67999994754791,1.72099995613098,0.0,0.0,30.1049995422363,6.0,0.0,3.0,3.0,0.576384663581848
-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%29,3.0,32.0,44.0,-1.47549998760223,7.0,2.11999988555908,6.52899980545044,18.0,18.0,23.2910003662109,3.0,0.0,0.0,30.0,2.17710018157959
\ No newline at end of file
+SMILES,naAromAtom,nB,MLogP,nRotB,XLogP,AMR,ALogP,nAromBond,ALogp2,nAtomLC,nAtom,nAtomLAC,nAtomP
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,10.0,11.0,2.55999994277954,0.0,3.22399997711182,49.1528015136719,1.94780004024506,11.0,3.7939248085022,0.0,18.0,0.0,10.0
+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%29,10.0,18.0,1.57000005245209,3.0,1.75300002098083,26.1991996765137,0.318199992179871,10.0,0.101251237094402,4.0,24.0,2.0,16.0
+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%29,5.0,21.0,1.67999994754791,5.0,2.2260000705719,49.9392013549805,-0.83380001783371,5.0,0.695222437381744,5.0,35.0,2.0,10.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,12.0,18.0,2.23000001907349,1.0,4.27099990844727,83.0523986816406,4.25909996032715,12.0,18.1399326324463,0.0,22.0,0.0,12.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,5.0,1.57000005245209,1.0,-0.861999988555908,17.0060005187988,-0.641600012779236,0.0,0.411650568246841,2.0,11.0,0.0,0.0
+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%29,6.0,18.0,2.23000001907349,2.0,2.11100006103516,64.2021026611328,0.0842000022530556,6.0,0.00708964001387358,2.0,29.0,2.0,8.0
+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%29,5.0,19.0,1.46000003814697,4.0,1.18900001049042,24.550199508667,-0.639100015163422,10.0,0.408448815345764,5.0,26.0,2.0,8.0
+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%29,0.0,13.0,1.78999996185303,2.0,1.42299997806549,44.8168983459473,-0.816699981689453,0.0,0.666998863220215,2.0,25.0,2.0,8.0
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,8.0,1.46000003814697,1.0,-0.642000019550323,30.8059005737305,-0.487800002098083,0.0,0.237948834896088,2.0,17.0,0.0,3.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,6.0,9.0,1.78999996185303,0.0,0.409000009298325,42.771598815918,-0.621299982070923,6.0,0.386013686656952,0.0,16.0,0.0,8.0
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,6.0,12.0,2.11999988555908,4.0,1.39699995517731,53.2535018920898,1.46350002288818,6.0,2.14183235168457,6.0,24.0,2.0,6.0
+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%2C3-4H2,0.0,19.0,1.67999994754791,3.0,2.76999998092651,77.7978973388672,2.72370004653931,0.0,7.41854190826416,7.0,27.0,2.0,5.0
+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%2C15-18H2,12.0,22.0,2.33999991416931,0.0,-1.60000002384186,81.9224014282227,-3.28999996185303,12.0,10.8240995407104,0.0,32.0,0.0,20.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.0,10.0,1.67999994754791,2.0,0.722000002861023,45.0453987121582,0.757499992847443,0.0,0.57380622625351,3.0,21.0,2.0,0.0
+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%2C1H3,12.0,20.0,2.77999997138977,2.0,1.75199997425079,76.3904037475586,0.948599994182587,12.0,0.899841964244843,5.0,31.0,2.0,16.0
+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%2C1-4H3,6.0,28.0,3.66000008583069,16.0,7.65399980545044,106.09700012207,-0.770600020885468,6.0,0.59382438659668,11.0,66.0,7.0,12.0
+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%29,6.0,15.0,1.89999997615814,2.0,-0.528999984264374,64.4610977172852,-0.155000001192093,6.0,0.0240250006318092,2.0,28.0,0.0,7.0
+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%29,12.0,26.0,2.55999994277954,5.0,-0.0810000002384186,102.843399047852,0.228000000119209,12.0,0.0519840009510517,3.0,45.0,0.0,9.0
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,2.0,1.35000002384186,0.0,1.38199996948242,11.5198001861572,0.774999976158142,0.0,0.600624978542328,3.0,5.0,0.0,0.0
+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%2C2H3,6.0,25.0,3.44000005722046,0.0,3.49300003051758,88.3620986938477,1.51349997520447,6.0,2.29068231582642,2.0,46.0,2.0,7.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,7.0,1.01999998092651,1.0,3.88199996948242,41.8779983520508,3.37639999389648,0.0,11.4000768661499,8.0,8.0,2.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,9.0,1.46000003814697,5.0,-0.377000004053116,33.7461013793945,-0.492900013923645,0.0,0.242950409650803,10.0,20.0,4.0,3.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,6.0,8.0,1.89999997615814,0.0,1.08299994468689,34.1668014526367,0.277200013399124,6.0,0.076839841902256,0.0,14.0,0.0,8.0
+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%2C1-5H3,0.0,28.0,2.89000010490417,9.0,0.90499997138977,99.7536010742188,0.471199989318848,0.0,0.222029432654381,12.0,58.0,5.0,5.0
+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%2C1-2H3,12.0,22.0,3.0,3.0,2.67700004577637,84.1917037963867,1.29530000686646,12.0,1.67780208587646,7.0,35.0,2.0,17.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,12.0,14.0,2.67000007629395,1.0,2.57100009918213,61.0769004821777,1.85249996185303,12.0,3.43175625801086,0.0,23.0,0.0,13.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,6.0,8.0,1.89999997615814,1.0,0.377000004053116,36.4939994812012,0.278899997472763,6.0,0.0777852088212967,1.0,14.0,0.0,6.0
+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%29,0.0,21.0,1.57000005245209,2.0,-0.757000029087067,64.421501159668,-1.46589994430542,0.0,2.14886283874512,1.0,38.0,0.0,4.0
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,8.0,1.24000000953674,1.0,-0.323000013828278,24.3743000030518,0.336699992418289,0.0,0.113366886973381,2.0,12.0,0.0,6.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,3.0,1.46000003814697,0.0,0.742999970912933,20.3145999908447,0.555599987506866,0.0,0.30869135260582,4.0,9.0,2.0,2.0
+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%2C1-2H3,12.0,18.0,2.67000007629395,2.0,2.45900011062622,72.6808013916016,1.60930001735687,12.0,2.58984637260437,2.0,32.0,0.0,15.0
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,12.0,1.78999996185303,8.0,2.22900009155273,44.2860984802246,-0.134900003671646,0.0,0.0181980095803738,13.0,29.0,5.0,6.0
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,6.0,10.0,1.67999994754791,2.0,-0.446999996900558,40.3876991271973,-0.224000006914139,6.0,0.0501759983599186,4.0,17.0,0.0,9.0
+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%2C1H3,6.0,27.0,2.67000007629395,1.0,0.754999995231628,79.405403137207,-1.72850000858307,6.0,2.98771214485168,2.0,39.0,0.0,11.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,6.0,8.0,1.89999997615814,0.0,0.653999984264374,34.1668014526367,0.277200013399124,6.0,0.076839841902256,0.0,14.0,0.0,8.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,12.0,17.0,2.33999991416931,1.0,-0.582000017166138,73.6706008911133,-2.37120008468628,12.0,5.62258958816528,0.0,30.0,0.0,16.0
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,4.0,1.35000002384186,1.0,0.497000008821487,15.5243997573853,0.57150000333786,0.0,0.326612263917923,5.0,10.0,0.0,4.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,8.0,1.67999994754791,1.0,0.818000018596649,26.8162994384766,-0.954599976539612,0.0,0.911261141300201,2.0,18.0,0.0,3.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,14.0,1.46000003814697,5.0,0.834999978542328,55.7243003845215,0.0841000005602837,0.0,0.0070728100836277,7.0,29.0,2.0,5.0
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,9.0,1.01999998092651,4.0,-0.767000019550323,28.9158992767334,-0.118600003421307,0.0,0.0140659604221582,10.0,15.0,2.0,6.0
+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,12.0,19.0,2.67000007629395,0.0,0.708999991416931,69.3286972045898,0.933700025081635,12.0,0.87179571390152,0.0,25.0,0.0,17.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,5.0,7.0,1.78999996185303,1.0,0.382999986410141,8.89589977264404,-0.602800011634827,5.0,0.363367825746536,2.0,13.0,0.0,5.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,6.0,1.12999999523163,2.0,-0.149000003933907,22.8313007354736,0.425300002098083,0.0,0.180880084633827,7.0,12.0,0.0,6.0
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.0,16.0,1.89999997615814,3.0,0.188999995589256,56.4845008850098,-1.69229996204376,0.0,2.86387920379639,1.0,32.0,0.0,5.0
+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%2C1-2H3,12.0,19.0,2.55999994277954,3.0,0.882000029087067,79.8580017089844,-0.975000023841858,12.0,0.950625002384186,2.0,34.0,0.0,16.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,5.0,1.89999997615814,1.0,1.32000005245209,26.8162994384766,0.981800019741058,0.0,0.963931262493134,6.0,18.0,0.0,0.0
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,3.0,1.89999997615814,0.0,1.84800004959106,19.9312992095947,1.79589998722076,0.0,3.22525691986084,4.0,12.0,3.0,2.0
+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%29,12.0,32.0,3.44000005722046,8.0,2.04299998283386,121.12149810791,0.716099977493286,12.0,0.512799203395844,11.0,58.0,7.0,7.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,10.0,1.35000002384186,5.0,-0.633000016212463,38.9272994995117,0.0143999997526407,0.0,0.000207360004424118,11.0,22.0,2.0,6.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,6.0,13.0,2.45000004768372,4.0,2.54399991035461,57.9244995117188,1.2393000125885,6.0,1.53586447238922,3.0,27.0,3.0,8.0
+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,16.0,22.0,2.89000010490417,1.0,6.95699977874756,2.88579988479614,-0.0465999990701675,19.0,0.00217155995778739,3.0,28.0,0.0,19.0
+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%2C1H3,12.0,28.0,2.77999997138977,1.0,1.65199995040894,90.2273025512695,-1.13530004024506,12.0,1.28890609741211,2.0,36.0,0.0,18.0
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,11.0,1.35000002384186,2.0,-0.153999999165535,39.0746002197266,-0.469199985265732,0.0,0.220148637890816,2.0,21.0,0.0,3.0
+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%29,6.0,17.0,2.00999999046326,7.0,2.32599997520447,61.6183013916016,1.86329996585846,6.0,3.47188687324524,11.0,31.0,3.0,6.0
+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,12.0,19.0,2.11999988555908,3.0,4.76300001144409,15.7361001968384,1.2878999710083,12.0,1.65868639945984,3.0,25.0,0.0,16.0
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,10.0,1.57000005245209,6.0,1.76999998092651,36.4803009033203,-0.478100001811981,0.0,0.228579610586166,11.0,24.0,5.0,6.0
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,12.0,2.11999988555908,3.0,1.39100003242493,41.7888984680176,-2.05229997634888,0.0,4.21193552017212,4.0,29.0,2.0,3.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,6.0,12.0,2.23000001907349,0.0,0.76800000667572,44.7696990966797,0.767099976539612,6.0,0.588442385196686,0.0,19.0,0.0,9.0
+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%29,12.0,17.0,2.77999997138977,2.0,2.74399995803833,72.6998977661133,1.89709997177124,12.0,3.59898829460144,4.0,29.0,2.0,15.0
+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%29,0.0,16.0,1.67999994754791,3.0,0.544000029563904,60.3378982543945,1.18340003490448,0.0,1.40043556690216,6.0,33.0,3.0,4.0
+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%29,6.0,17.0,1.67999994754791,3.0,2.20499992370605,19.2633991241455,-0.47189998626709,6.0,0.222689613699913,2.0,28.0,0.0,9.0
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,14.0,0.469999998807907,8.0,0.976000010967255,25.5303001403809,-0.0697999969124794,0.0,0.00487203989177942,15.0,20.0,3.0,4.0
+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%29,24.0,55.0,3.99000000953674,13.0,0.791000008583069,216.126693725586,3.1363000869751,24.0,9.83637809753418,4.0,89.0,2.0,23.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,5.0,1.46000003814697,2.0,3.0550000667572,35.636100769043,2.49469995498657,0.0,6.2235279083252,6.0,11.0,3.0,0.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,10.0,1.24000000953674,2.0,-0.017000000923872,33.8841018676758,-0.486900001764297,0.0,0.237071603536606,2.0,18.0,0.0,3.0
+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,12.0,20.0,2.55999994277954,0.0,0.206000000238419,70.934196472168,0.370599985122681,12.0,0.137344360351562,0.0,26.0,0.0,18.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,1.57000005245209,0.0,1.08800005912781,10.1890001296997,0.543099999427795,0.0,0.294957607984543,3.0,6.0,2.0,2.0
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0,8.0,1.89999997615814,1.0,0.282999992370605,29.0034008026123,-0.689899981021881,0.0,0.47596201300621,2.0,17.0,2.0,5.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.0,11.0,1.89999997615814,0.0,1.20200002193451,52.7841987609863,1.90939998626709,6.0,3.64580845832825,0.0,17.0,0.0,7.0
+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%2C1-6H2,0.0,19.0,1.24000000953674,12.0,4.01100015640259,83.1691970825195,4.28550004959106,0.0,18.3655109405518,20.0,35.0,3.0,5.0
+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%2C1-3H3,0.0,32.0,3.76999998092651,26.0,9.63399982452393,106.715103149414,-4.3621997833252,0.0,19.0287895202637,33.0,83.0,8.0,3.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,12.0,16.0,2.67000007629395,2.0,0.924000024795532,71.1719970703125,0.478399991989136,12.0,0.228866562247276,0.0,29.0,0.0,7.0
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,9.0,1.67999994754791,5.0,0.090999998152256,40.089900970459,0.157499998807907,0.0,0.0248062498867512,10.0,22.0,3.0,3.0
+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%2C1-3H3,0.0,27.0,3.44000005722046,0.0,5.11899995803833,91.8352966308594,0.760399997234344,0.0,0.578208148479462,1.0,56.0,0.0,5.0
+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%29,6.0,22.0,2.23000001907349,4.0,1.17999994754791,87.6377029418945,2.52049994468689,6.0,6.3529200553894,5.0,39.0,2.0,9.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,12.0,15.0,2.55999994277954,3.0,2.37599992752075,67.1669998168945,1.07239997386932,12.0,1.15004181861877,2.0,26.0,0.0,14.0
+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%2C1H3,13.0,18.0,2.77999997138977,1.0,2.05100011825562,74.5651016235352,0.691200017929077,15.0,0.477757453918457,2.0,30.0,2.0,14.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.0,1.78999996185303,0.0,0.526000022888184,16.86669921875,-0.706900000572205,0.0,0.499707609415054,0.0,13.0,0.0,0.0
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,4.0,1.57000005245209,0.0,0.428000003099442,19.729700088501,-0.202099993824959,0.0,0.0408444106578827,5.0,12.0,3.0,3.0
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,4.0,1.12999999523163,1.0,-0.968999981880188,11.4048004150391,-1.90120005607605,0.0,3.61456155776978,5.0,9.0,0.0,2.0
+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%29,0.0,13.0,1.89999997615814,8.0,2.3529999256134,49.8160018920898,-0.92739999294281,0.0,0.860070765018463,14.0,33.0,4.0,6.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,6.0,11.0,1.57000005245209,1.0,1.11899995803833,9.67249965667725,-1.25680005550385,6.0,1.57954621315002,2.0,17.0,0.0,11.0
+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%2C1H3,12.0,22.0,2.55999994277954,1.0,3.65100002288818,19.0799007415771,0.0678000003099442,12.0,0.00459684012457728,2.0,29.0,0.0,19.0
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,12.0,18.0,2.23000001907349,2.0,-0.99099999666214,76.3081970214844,-0.905399978160858,12.0,0.819749176502228,2.0,29.0,0.0,17.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,4.0,1.78999996185303,0.0,0.800999999046326,22.0650997161865,0.573300004005432,0.0,0.328672885894775,5.0,15.0,3.0,0.0
+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%29,5.0,15.0,1.24000000953674,2.0,1.38399994373322,27.4755992889404,0.143500000238419,5.0,0.0205922499299049,2.0,20.0,0.0,8.0
+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%29,12.0,27.0,2.89000010490417,5.0,1.4539999961853,101.468200683594,0.693899989128113,12.0,0.481497198343277,4.0,43.0,2.0,16.0
+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%2C1-2H3,12.0,18.0,2.89000010490417,2.0,1.28600001335144,79.7360000610352,1.37119996547699,12.0,1.88018941879272,0.0,35.0,0.0,7.0
+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%29,11.0,31.0,2.89000010490417,8.0,0.456000000238419,120.499198913574,-1.17610001564026,11.0,1.38321125507355,5.0,60.0,2.0,6.0
+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%29,6.0,17.0,2.45000004768372,0.0,0.953999996185303,61.1085014343262,-0.456800013780594,6.0,0.208666235208511,0.0,30.0,0.0,7.0
+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%2C1-4H3,12.0,21.0,3.0,4.0,2.47399997711182,93.3126983642578,1.85199999809265,12.0,3.42990398406982,3.0,41.0,0.0,16.0
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,7.0,1.46000003814697,3.0,-0.628000020980835,29.6861991882324,-0.467200011014938,0.0,0.218275845050812,8.0,16.0,3.0,3.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,6.0,10.0,2.33999991416931,0.0,1.28900003433228,47.3516006469727,1.54589998722076,6.0,2.38980674743652,0.0,23.0,0.0,7.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,6.0,1.24000000953674,0.0,0.347000002861023,18.7336006164551,-0.884400010108948,0.0,0.782163381576538,0.0,12.0,0.0,5.0
+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%2C7H2,12.0,18.0,2.55999994277954,1.0,5.86100006103516,7.48680019378662,0.409599989652634,12.0,0.16777215898037,3.0,25.0,0.0,15.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,4.0,1.12999999523163,0.0,2.86400008201599,26.8490009307861,3.58459997177124,0.0,12.8493576049805,4.0,5.0,0.0,0.0
+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%29,5.0,16.0,1.01999998092651,5.0,-1.21200001239777,33.9707984924316,-0.354999989271164,5.0,0.126025006175041,7.0,27.0,2.0,8.0
+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%2C1-3H3,12.0,19.0,2.77999997138977,3.0,3.51500010490417,78.4681015014648,2.13059997558594,12.0,4.53945636749268,2.0,35.0,0.0,15.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,6.0,13.0,1.57000005245209,2.0,2.68199992179871,11.273699760437,0.548799991607666,6.0,0.301181435585022,2.0,19.0,0.0,12.0
+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%2C1-3H3,6.0,17.0,2.45000004768372,5.0,0.46900001168251,70.8731002807617,0.114500001072884,6.0,0.0131102502346039,8.0,38.0,3.0,7.0
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,5.0,1.57000005245209,1.0,0.611999988555908,20.056999206543,0.563000023365021,0.0,0.316969007253647,1.0,10.0,0.0,0.0
+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%29,6.0,96.0,5.19999980926514,8.0,1.51999998092651,289.450012207031,-5.45800018310547,6.0,29.7897644042969,3.0,182.0,0.0,11.0
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,7.0,1.67999994754791,3.0,1.442999958992,23.8108997344971,-0.682500004768372,0.0,0.465806245803833,8.0,19.0,5.0,2.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,12.0,23.0,2.55999994277954,5.0,2.20799994468689,89.5288009643555,2.95350003242493,12.0,8.72316265106201,5.0,38.0,0.0,20.0
+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%2C1-2H3,6.0,21.0,2.55999994277954,5.0,3.03699994087219,78.1986999511719,0.0366000011563301,6.0,0.00133956002537161,5.0,39.0,2.0,15.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,6.0,12.0,2.23000001907349,0.0,0.76800000667572,44.7696990966797,0.767099976539612,6.0,0.588442385196686,0.0,19.0,0.0,9.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,6.0,12.0,1.46000003814697,0.0,3.61999988555908,56.1422996520996,2.68379998207092,6.0,7.20278263092041,0.0,13.0,0.0,7.0
+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,20.0,24.0,3.66000008583069,0.0,5.95599985122681,93.4252014160156,3.11319994926453,24.0,9.69201469421387,0.0,32.0,0.0,20.0
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0,11.0,1.57000005245209,1.0,1.8289999961853,49.611499786377,2.48729991912842,0.0,6.18666124343872,1.0,23.0,0.0,3.0
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.0,10.0,2.55999994277954,1.0,3.72900009155273,46.0152015686035,2.14240002632141,0.0,4.58987760543823,2.0,26.0,0.0,2.0
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,14.0,2.45000004768372,11.0,5.05800008773804,51.1691017150879,-2.54060006141663,0.0,6.45464849472046,15.0,41.0,11.0,3.0
+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%29,12.0,31.0,2.23000001907349,4.0,-0.305999994277954,113.425003051758,0.563000023365021,12.0,0.316969007253647,3.0,45.0,0.0,27.0
+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%2C1-4H3,0.0,29.0,2.67000007629395,0.0,0.0799999982118607,93.2130966186523,-1.01660001277924,0.0,1.03347551822662,0.0,54.0,0.0,4.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,8.0,1.78999996185303,3.0,2.0699999332428,30.1527004241943,-0.499000012874603,0.0,0.249000996351242,9.0,20.0,6.0,5.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,6.0,13.0,1.57000005245209,1.0,3.94099998474121,61.1803016662598,2.74830007553101,6.0,7.5531530380249,2.0,16.0,0.0,7.0
+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%2C1-6H2,0.0,19.0,1.24000000953674,12.0,5.55000019073486,101.070198059082,5.15250015258789,0.0,26.5482559204102,20.0,35.0,3.0,5.0
+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%29,0.0,10.0,1.46000003814697,2.0,1.39199995994568,41.6189994812012,0.330199986696243,0.0,0.109032042324543,4.0,21.0,0.0,4.0
+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%2C1-2H3,0.0,24.0,3.32999992370605,0.0,3.03500008583069,82.4268035888672,0.174999997019768,0.0,0.0306250005960464,0.0,49.0,0.0,2.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,6.0,9.0,2.00999999046326,0.0,0.0130000002682209,42.3373985290527,-0.543600022792816,6.0,0.295500963926315,0.0,19.0,0.0,8.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,6.0,1.67999994754791,0.0,-0.379999995231628,22.0869998931885,-0.261799991130829,0.0,0.0685392394661903,0.0,14.0,0.0,0.0
+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%29,12.0,18.0,2.67000007629395,2.0,1.80499994754791,72.8276977539062,1.80690002441406,12.0,3.26488757133484,4.0,29.0,2.0,15.0
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,6.0,10.0,1.89999997615814,2.0,0.620999991893768,44.6372985839844,0.945100009441376,6.0,0.893213987350464,4.0,18.0,0.0,9.0
+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%29,5.0,18.0,1.35000002384186,3.0,0.880999982357025,32.3368988037109,-1.28090000152588,5.0,1.64070475101471,2.0,23.0,0.0,16.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,13.0,1.57000005245209,3.0,0.759999990463257,50.7221984863281,-0.761099994182587,0.0,0.579273223876953,1.0,23.0,0.0,5.0
+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%29,5.0,18.0,1.35000002384186,3.0,1.28699994087219,26.1991996765137,0.318199992179871,5.0,0.101251237094402,4.0,24.0,2.0,16.0
+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%2C17H2,12.0,20.0,2.89000010490417,5.0,3.10800004005432,84.3436965942383,1.60720002651215,12.0,2.58309173583984,6.0,34.0,3.0,10.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,6.0,11.0,1.78999996185303,2.0,2.23900008201599,10.2016000747681,-0.0983999967575073,6.0,0.00968256033957005,2.0,18.0,0.0,10.0
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,6.0,11.0,1.78999996185303,2.0,0.526000022888184,44.7650985717773,0.854900002479553,6.0,0.730854034423828,4.0,18.0,0.0,9.0
+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%29,24.0,61.0,2.33999991416931,9.0,-2.98799991607666,214.381393432617,-3.44420003890991,24.0,11.8625135421753,3.0,80.0,0.0,56.0
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,3.0,1.24000000953674,0.0,0.0670000016689301,17.391300201416,0.552799999713898,0.0,0.305587828159332,4.0,8.0,0.0,3.0
+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%29,14.0,49.0,3.76999998092651,5.0,3.38199996948242,162.10270690918,-1.78890001773834,16.0,3.20016312599182,4.0,80.0,3.0,18.0
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,5.0,14.0,1.57000005245209,2.0,1.74300003051758,12.2983999252319,0.389899998903275,5.0,0.152022004127502,3.0,21.0,0.0,8.0
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0,9.0,1.12999999523163,1.0,-0.976999998092651,26.4381008148193,-0.648500025272369,0.0,0.420552253723145,2.0,12.0,0.0,8.0
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,10.0,1.89999997615814,1.0,1.74500000476837,32.6394996643066,-1.53059995174408,0.0,2.34273624420166,2.0,24.0,0.0,3.0
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,5.0,1.24000000953674,1.0,2.26300001144409,12.0193004608154,1.58940005302429,0.0,2.52619242668152,6.0,8.0,2.0,0.0
+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%2C1-2H3,12.0,20.0,2.89000010490417,4.0,2.06800007820129,86.6268005371094,0.689499974250793,12.0,0.475410252809525,2.0,36.0,2.0,17.0
+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%2C1H3,12.0,20.0,2.77999997138977,0.0,0.479000002145767,75.5550003051758,0.746500015258789,12.0,0.557262241840363,0.0,29.0,0.0,17.0
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,12.0,15.0,2.55999994277954,1.0,2.96199989318848,68.9038009643555,3.15300011634827,12.0,9.94140911102295,0.0,22.0,0.0,12.0
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,7.0,1.89999997615814,3.0,0.698000013828278,32.8469009399414,0.0804999992251396,0.0,0.00648025004193187,8.0,21.0,2.0,3.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,4.0,1.57000005245209,1.0,-0.0439999997615814,18.0569000244141,-0.468600004911423,0.0,0.219585955142975,5.0,9.0,3.0,5.0
+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%2C6H2,6.0,14.0,2.00999999046326,2.0,0.165000006556511,48.7565994262695,-1.20560002326965,6.0,1.45347130298615,2.0,24.0,0.0,6.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,9.0,0.800000011920929,4.0,-0.790000021457672,14.2807998657227,-0.913600027561188,0.0,0.834664940834045,10.0,15.0,0.0,9.0
+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%29,0.0,16.0,2.11999988555908,0.0,0.861999988555908,45.557300567627,-1.77540004253387,0.0,3.15204524993896,0.0,32.0,0.0,3.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.0,8.0,1.89999997615814,0.0,0.901000022888184,39.2218017578125,0.575399994850159,6.0,0.33108514547348,0.0,14.0,0.0,7.0
+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%2C1-3H3,18.0,30.0,4.09999990463257,8.0,6.34200000762939,132.098602294922,3.6470000743866,18.0,13.3006086349487,6.0,57.0,4.0,21.0
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,6.0,12.0,1.67999994754791,2.0,1.91999995708466,10.1050996780396,-0.286399990320206,6.0,0.0820249617099762,3.0,17.0,0.0,12.0
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,4.0,1.57000005245209,1.0,0.617999970912933,18.5485000610352,0.519200026988983,0.0,0.269568651914597,5.0,10.0,3.0,5.0
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,9.0,1.78999996185303,1.0,1.27799999713898,31.4006996154785,-0.965300023555756,0.0,0.931804060935974,1.0,21.0,0.0,3.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,4.0,1.78999996185303,1.0,0.816999971866608,22.2698993682861,0.608200013637543,0.0,0.369907230138779,5.0,11.0,4.0,4.0
+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%29,6.0,23.0,2.45000004768372,5.0,1.74800002574921,80.3808975219727,-0.399100005626678,6.0,0.159280806779861,5.0,44.0,2.0,6.0
+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%2C1-2H3,11.0,19.0,2.55999994277954,6.0,1.11800003051758,83.9619979858398,0.0872000008821487,11.0,0.00760383997112513,7.0,37.0,2.0,7.0
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,8.0,1.12999999523163,4.0,0.479000002145767,27.4314994812012,0.82590001821518,0.0,0.682110786437988,9.0,15.0,2.0,6.0
+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,12.0,20.0,2.45000004768372,3.0,4.05600023269653,93.4157028198242,4.80690002441406,12.0,23.1062870025635,5.0,28.0,2.0,6.0
+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%29,0.0,20.0,1.78999996185303,4.0,-1.40199995040894,62.8157997131348,-2.74819993972778,0.0,7.55260324478149,3.0,35.0,3.0,5.0
+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%2C1-2H3,6.0,17.0,1.78999996185303,6.0,-0.549000024795532,68.3355026245117,1.02190005779266,6.0,1.0442795753479,10.0,31.0,2.0,10.0
+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%29,12.0,31.0,2.23000001907349,4.0,-0.305999994277954,113.349899291992,0.456299990415573,12.0,0.208209693431854,3.0,45.0,0.0,27.0
+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%2C1-6H3,6.0,9.0,2.45000004768372,1.0,3.44199991226196,44.0035018920898,1.78069996833801,6.0,3.17089247703552,3.0,21.0,3.0,6.0
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,10.0,14.0,2.00999999046326,1.0,2.7039999961853,2.88579988479614,-0.0465999990701675,11.0,0.00217155995778739,3.0,19.0,0.0,13.0
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.0,16.0,1.24000000953674,5.0,-0.568000018596649,56.2779998779297,-0.470800012350082,0.0,0.221652641892433,6.0,30.0,0.0,5.0
+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%29,12.0,20.0,2.77999997138977,1.0,1.26800000667572,75.6056976318359,1.24210000038147,12.0,1.5428124666214,4.0,29.0,2.0,17.0
+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%29,12.0,24.0,2.45000004768372,4.0,-0.245000004768372,95.6656036376953,0.45100000500679,12.0,0.203400999307632,4.0,39.0,2.0,21.0
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,17.0,2.77999997138977,14.0,6.7649998664856,59.9039001464844,-3.40459990501404,0.0,11.5913009643555,18.0,50.0,14.0,3.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,8.0,1.12999999523163,4.0,-0.857999980449677,29.1236000061035,-0.114100001752377,0.0,0.0130188101902604,9.0,16.0,2.0,6.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,6.0,7.0,2.23000001907349,0.0,2.47399997711182,35.2378005981445,1.84979999065399,6.0,3.42176008224487,0.0,15.0,0.0,6.0
+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%2C1-4H3,0.0,27.0,2.77999997138977,0.0,1.02699995040894,94.714599609375,0.391999989748001,0.0,0.153663992881775,2.0,53.0,2.0,5.0
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,4.0,1.35000002384186,0.0,0.23199999332428,14.775899887085,-1.0025999546051,0.0,1.00520670413971,5.0,11.0,0.0,3.0
+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%29,6.0,19.0,2.45000004768372,9.0,3.21099996566772,81.5868988037109,1.87860000133514,6.0,3.52913784980774,7.0,38.0,4.0,7.0
+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%29,0.0,17.0,1.67999994754791,3.0,1.67499995231628,30.6247997283936,1.01590001583099,0.0,1.03205275535583,7.0,25.0,0.0,15.0
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0,7.0,1.57000005245209,0.0,-0.0450000017881393,33.3986015319824,0.947700023651123,0.0,0.898135304450989,0.0,17.0,0.0,0.0
+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%29,10.0,16.0,2.45000004768372,2.0,2.29200005531311,63.7247009277344,1.73619997501373,11.0,3.01439046859741,5.0,26.0,0.0,14.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,6.0,11.0,1.89999997615814,0.0,1.14199995994568,38.6888008117676,-0.356000006198883,6.0,0.126736000180244,0.0,16.0,0.0,9.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,6.0,7.0,2.00999999046326,0.0,1.60399997234344,35.6720008850098,1.77209997177124,6.0,3.14033842086792,0.0,12.0,0.0,6.0
+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%29,0.0,21.0,1.24000000953674,8.0,-0.250999987125397,83.9918975830078,-0.150399997830391,0.0,0.0226201601326466,5.0,42.0,2.0,4.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,9.0,1.67999994754791,5.0,-1.49500000476837,40.1720008850098,-0.479900002479553,0.0,0.230304002761841,10.0,23.0,4.0,3.0
+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%29,30.0,57.0,3.22000002861023,9.0,1.7610000371933,203.248397827148,-1.88810002803802,30.0,3.56492161750793,3.0,79.0,0.0,52.0
+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%29,6.0,28.0,2.77999997138977,8.0,1.05599999427795,99.2518005371094,-1.80219995975494,6.0,3.2479248046875,5.0,57.0,3.0,7.0
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,16.0,1.78999996185303,3.0,0.188999995589256,67.0607986450195,1.17110002040863,0.0,1.37147521972656,3.0,31.0,0.0,3.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,4.0,2.00999999046326,1.0,2.34800004959106,24.5764007568359,1.8614000082016,0.0,3.46480989456177,5.0,13.0,4.0,4.0
+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%2C1-3H3,0.0,25.0,2.45000004768372,0.0,0.0179999992251396,78.9782028198242,-0.567399978637695,0.0,0.321942746639252,0.0,46.0,0.0,3.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,6.0,10.0,2.33999991416931,0.0,1.5,47.3516006469727,1.54589998722076,6.0,2.38980674743652,0.0,23.0,0.0,7.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,5.0,1.67999994754791,2.0,0.694000005722046,21.1049995422363,0.10530000180006,0.0,0.0110880900174379,6.0,12.0,2.0,5.0
+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%29,0.0,12.0,1.35000002384186,6.0,-1.79100000858307,38.2419013977051,-1.31159996986389,0.0,1.72029459476471,13.0,22.0,2.0,3.0
+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%29,0.0,17.0,2.23000001907349,0.0,1.15900003910065,52.7211990356445,-0.810400009155273,0.0,0.656748175621033,0.0,35.0,0.0,3.0
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,9.0,1.24000000953674,4.0,1.57299995422363,29.7943992614746,1.34860002994537,0.0,1.81872200965881,10.0,17.0,2.0,3.0
+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%29,0.0,10.0,1.57000005245209,4.0,-0.247999995946884,39.0854988098145,-0.034000001847744,0.0,0.00115599995478988,11.0,23.0,4.0,4.0
+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%29,0.0,21.0,1.57000005245209,9.0,1.34500002861023,64.0654983520508,-0.522899985313416,0.0,0.273424416780472,9.0,40.0,5.0,7.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,6.0,10.0,1.67999994754791,0.0,2.46600008010864,46.7098999023438,1.94640004634857,6.0,3.78847289085388,0.0,13.0,0.0,7.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,5.0,1.57000005245209,0.0,-0.138999998569489,15.5530996322632,-0.0447000004351139,0.0,0.00199808995239437,0.0,9.0,0.0,3.0
+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%29,6.0,17.0,2.45000004768372,0.0,1.28199994564056,61.2617988586426,0.0472999997437,6.0,0.00223728991113603,0.0,30.0,0.0,7.0
+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%29,12.0,21.0,2.45000004768372,1.0,1.80200004577637,75.1922988891602,1.46519994735718,12.0,2.14681100845337,0.0,32.0,0.0,16.0
+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%2C1-2H3,0.0,29.0,3.22000002861023,2.0,1.02100002765656,97.1956024169922,-0.857699990272522,0.0,0.735649287700653,4.0,54.0,2.0,6.0
+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%29,10.0,21.0,2.00999999046326,2.0,3.32699990272522,25.6646995544434,-0.380899995565414,11.0,0.14508481323719,2.0,27.0,0.0,18.0
+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%2C7-10H2,10.0,27.0,2.33999991416931,3.0,3.39000010490417,34.0452003479004,0.449499994516373,11.0,0.202050253748894,3.0,39.0,0.0,18.0
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,4.0,1.35000002384186,1.0,-3.34999990463257,16.0034008026123,-1.19149994850159,0.0,1.41967225074768,5.0,10.0,2.0,3.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,5.0,10.0,1.46000003814697,1.0,0.834999978542328,55.7243003845215,0.0841000005602837,5.0,0.0070728100836277,2.0,18.0,0.0,8.0
+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,0.0,25.0,1.35000002384186,0.0,5.97900009155273,88.0130996704102,5.35629987716675,0.0,28.6899490356445,0.0,22.0,0.0,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,4.0,1.35000002384186,1.0,-0.275000005960464,20.050500869751,0.0908000022172928,0.0,0.0082446401938796,5.0,11.0,0.0,3.0
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,10.0,1.57000005245209,3.0,-0.560999989509583,48.6383018493652,-1.11600005626678,0.0,1.2454559803009,11.0,29.0,0.0,5.0
+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%29,0.0,13.0,1.35000002384186,3.0,-1.98099994659424,43.4147987365723,-1.93599998950958,0.0,3.74809598922729,5.0,27.0,0.0,3.0
+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%2C1-2H3,6.0,48.0,4.32000017166138,13.0,4.6230001449585,175.290298461914,1.6298999786377,6.0,2.656574010849,9.0,89.0,4.0,7.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,6.0,14.0,1.67999994754791,0.0,2.40599989891052,59.7775993347168,2.55640006065369,6.0,6.53518104553223,2.0,14.0,0.0,10.0
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,10.0,1.57000005245209,5.0,-0.773000001907349,41.8039016723633,-1.00940001010895,0.0,1.01888835430145,11.0,25.0,3.0,3.0
+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%2C4-5H2,6.0,17.0,2.45000004768372,1.0,4.86499977111816,12.6166000366211,0.0781999975442886,6.0,0.00611524004489183,3.0,26.0,0.0,9.0
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,11.0,1.24000000953674,6.0,-0.291000008583069,43.9767990112305,0.429199993610382,0.0,0.184212639927864,12.0,22.0,2.0,6.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,5.0,1.46000003814697,2.0,0.9200000166893,19.8181991577148,0.821900010108948,0.0,0.675519585609436,6.0,13.0,2.0,4.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,5.0,1.78999996185303,1.0,0.628000020980835,18.5394992828369,-0.42960000038147,0.0,0.184556156396866,2.0,13.0,2.0,0.0
+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%29,6.0,27.0,2.67000007629395,5.0,2.28600001335144,94.3161010742188,-1.19219994544983,6.0,1.42134082317352,3.0,47.0,0.0,12.0
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,6.0,10.0,1.67999994754791,2.0,0.319999992847443,36.918701171875,-0.394199997186661,6.0,0.155393645167351,2.0,16.0,0.0,10.0
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,8.0,1.46000003814697,1.0,0.449000000953674,30.0191993713379,0.223100006580353,0.0,0.0497736111283302,2.0,14.0,0.0,4.0
+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%2C1H3,18.0,25.0,3.76999998092651,0.0,6.13399982452393,97.119400024414,3.21659994125366,21.0,10.3465156555176,0.0,37.0,0.0,18.0
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,6.0,12.0,1.67999994754791,3.0,0.275000005960464,45.407901763916,0.474999994039536,6.0,0.225624993443489,4.0,19.0,0.0,11.0
+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%2C1-6H2,0.0,20.0,2.23000001907349,3.0,0.744000017642975,66.2043991088867,-0.929899990558624,0.0,0.864714026451111,0.0,30.0,0.0,11.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,9.0,2.11999988555908,5.0,2.18600010871887,39.9681015014648,1.23570001125336,0.0,1.52695453166962,10.0,24.0,4.0,3.0
+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%29,10.0,21.0,1.24000000953674,4.0,2.45199990272522,27.209400177002,1.40639996528625,10.0,1.97796094417572,7.0,24.0,2.0,16.0
+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%2C3-4H2,0.0,17.0,1.67999994754791,2.0,2.26799988746643,68.1818008422852,3.23449993133545,0.0,10.4619903564453,5.0,24.0,0.0,5.0
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,2.0,1.57000005245209,0.0,-0.0759999975562096,12.555100440979,-0.107600003480911,0.0,0.0115777598693967,3.0,9.0,2.0,0.0
+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%2C1H3,0.0,27.0,2.67000007629395,1.0,0.137999996542931,88.9273986816406,0.235100001096725,0.0,0.0552720092236996,2.0,48.0,2.0,5.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,12.0,15.0,2.55999994277954,1.0,0.824000000953674,66.5709991455078,0.0221999995410442,12.0,0.000492840015795082,0.0,26.0,0.0,14.0
+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%29,24.0,63.0,2.11999988555908,9.0,-2.71399998664856,217.592407226562,-4.57040023803711,24.0,20.8885555267334,3.0,82.0,0.0,58.0
+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%2C21-22H2,12.0,24.0,3.22000002861023,2.0,1.83599996566772,101.539497375488,0.715399980545044,12.0,0.511797189712524,0.0,39.0,0.0,22.0
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0,7.0,1.78999996185303,0.0,0.593999981880188,23.8024997711182,-0.728299975395203,0.0,0.530420899391174,2.0,16.0,0.0,3.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,12.0,16.0,2.45000004768372,2.0,0.757000029087067,69.2856979370117,-0.634299993515015,12.0,0.402336478233337,0.0,27.0,0.0,15.0
+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%2C1H3,13.0,18.0,2.55999994277954,1.0,1.4539999961853,69.9392013549805,-0.327399998903275,15.0,0.107190757989883,2.0,27.0,0.0,15.0
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,12.0,16.0,2.45000004768372,3.0,1.51699995994568,69.2240982055664,1.79939997196198,12.0,3.23784041404724,3.0,25.0,0.0,15.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,10.0,13.0,2.33999991416931,0.0,0.129999995231628,56.2523994445801,-0.445600003004074,11.0,0.198559358716011,0.0,22.0,0.0,12.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,5.0,1.67999994754791,1.0,0.680999994277954,24.7532005310059,-0.125900000333786,0.0,0.0158508103340864,6.0,15.0,4.0,3.0
+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%2C1-4H3,12.0,21.0,3.0,4.0,2.06800007820129,92.0556030273438,1.69379997253418,12.0,2.86895847320557,3.0,40.0,0.0,16.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,2.0,1.57000005245209,0.0,0.333999991416931,11.7182998657227,-0.182500004768372,0.0,0.033306248486042,3.0,7.0,2.0,1.0
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,4.0,1.35000002384186,0.0,2.33200001716614,21.3824996948242,1.83259999752045,0.0,3.35842275619507,5.0,8.0,2.0,0.0
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,11.0,1.89999997615814,8.0,1.08200001716614,42.9034004211426,-1.63999998569489,0.0,2.68959999084473,12.0,30.0,4.0,3.0
+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%29,6.0,16.0,2.33999991416931,6.0,1.24899995326996,68.1613006591797,-0.297300010919571,6.0,0.0883872881531715,6.0,35.0,0.0,9.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,6.0,9.0,2.23000001907349,1.0,1.56099998950958,44.5749015808105,1.17439997196198,6.0,1.37921535968781,3.0,20.0,0.0,7.0
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,6.0,18.0,2.33999991416931,1.0,0.837999999523163,60.3039016723633,-0.260800004005432,6.0,0.0680166408419609,2.0,28.0,0.0,11.0
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,8.0,1.35000002384186,4.0,0.465999990701675,31.9939994812012,1.04209995269775,0.0,1.08597242832184,9.0,16.0,3.0,6.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,9.0,1.46000003814697,5.0,0.732999980449677,34.9309005737305,1.01890003681183,0.0,1.03815722465515,10.0,20.0,2.0,6.0
+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%29,10.0,19.0,1.67999994754791,4.0,3.02099990844727,33.0503005981445,-0.116300001740456,10.0,0.0135256899520755,5.0,28.0,3.0,16.0
+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%29,12.0,30.0,2.77999997138977,5.0,2.51600003242493,107.690498352051,1.38610005378723,12.0,1.92127323150635,8.0,46.0,3.0,13.0
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,8.0,1.35000002384186,4.0,-1.65600001811981,32.3053016662598,-0.959299981594086,0.0,0.920256495475769,9.0,19.0,3.0,3.0
+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%29,10.0,18.0,2.11999988555908,0.0,1.47300004959106,64.7283020019531,-0.32039999961853,11.0,0.102656163275242,0.0,27.0,0.0,14.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,8.0,1.57000005245209,4.0,1.20200002193451,43.7966995239258,0.533599972724915,0.0,0.284728974103928,9.0,19.0,3.0,0.0
+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%2C7-10H2,10.0,27.0,2.23000001907349,7.0,2.37199997901917,37.5553016662598,-0.31700000166893,11.0,0.100488997995853,7.0,42.0,2.0,18.0
+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%29,5.0,15.0,1.24000000953674,2.0,1.59899997711182,21.0323009490967,-0.414700001478195,5.0,0.171976089477539,2.0,20.0,0.0,8.0
+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%29,5.0,17.0,1.46000003814697,3.0,1.52999997138977,32.2709999084473,-0.510399997234344,5.0,0.260508149862289,2.0,24.0,0.0,14.0
+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%2C2-5H3,0.0,30.0,2.89000010490417,3.0,1.22800004482269,103.52619934082,0.717899978160858,0.0,0.515380382537842,4.0,56.0,2.0,7.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,3.0,1.67999994754791,0.0,0.319999992847443,16.2707004547119,0.635500013828278,0.0,0.403860241174698,4.0,7.0,3.0,4.0
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,4.0,1.78999996185303,1.0,1.68900001049042,25.0105991363525,1.78369998931885,0.0,3.18158578872681,5.0,10.0,4.0,4.0
+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%29,5.0,15.0,1.46000003814697,2.0,1.60199999809265,29.1082000732422,0.392899990081787,5.0,0.154370412230492,2.0,21.0,0.0,8.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,6.0,9.0,2.00999999046326,1.0,0.564000010490417,41.1491012573242,-0.291900008916855,6.0,0.0852056071162224,2.0,18.0,0.0,8.0
+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%2C1-6H2,6.0,21.0,1.12999999523163,9.0,-3.11100006103516,66.2901000976562,-4.54199981689453,6.0,20.6297645568848,5.0,39.0,0.0,9.0
+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%29,6.0,21.0,2.55999994277954,3.0,1.78699994087219,83.5300979614258,0.81690001487732,6.0,0.667325615882874,4.0,35.0,2.0,18.0
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,15.0,2.55999994277954,12.0,5.6269998550415,54.0806999206543,-2.82859992980957,0.0,8.00097751617432,16.0,44.0,12.0,3.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,1.46000003814697,1.0,1.74000000953674,20.6555995941162,1.51180005073547,0.0,2.28553915023804,4.0,8.0,2.0,0.0
+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%2C1-3H3,0.0,19.0,2.33999991416931,0.0,2.54999995231628,63.5586013793945,-0.0286999996751547,0.0,0.000823689973913133,2.0,32.0,0.0,13.0
+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,12.0,21.0,2.45000004768372,0.0,0.976000010967255,72.5397033691406,-0.192499995231628,12.0,0.0370562486350536,0.0,27.0,0.0,19.0
+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%29,10.0,17.0,2.23000001907349,0.0,1.74300003051758,62.4096984863281,-0.172900006175041,11.0,0.0298944097012281,0.0,25.0,0.0,14.0
+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%2C1-3H3,12.0,22.0,2.89000010490417,7.0,1.04499995708466,93.3411026000977,0.238000005483627,12.0,0.0566440001130104,7.0,44.0,2.0,7.0
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,12.0,17.0,2.33999991416931,1.0,3.69400000572205,78.3361968994141,3.89039993286133,12.0,15.1352119445801,0.0,22.0,0.0,12.0
+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%2C1-2H3,0.0,27.0,2.67000007629395,1.0,0.5,88.6892013549805,-0.278400003910065,0.0,0.0775065571069717,2.0,50.0,2.0,5.0
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,8.0,1.67999994754791,1.0,0.501999974250793,31.3117008209229,0.089199997484684,0.0,0.00795663986355066,2.0,16.0,0.0,3.0
+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%2C1-3H3,12.0,22.0,2.89000010490417,5.0,2.96399998664856,90.8908004760742,2.78870010375977,12.0,7.77684783935547,8.0,38.0,3.0,13.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,6.0,10.0,1.67999994754791,2.0,-0.570999979972839,12.7256002426147,-1.230299949646,6.0,1.51363813877106,4.0,17.0,0.0,10.0
+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%2B1,24.0,54.0,4.53999996185303,12.0,2.83800005912781,216.395294189453,1.36240005493164,24.0,1.8561338186264,4.0,92.0,2.0,22.0
+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%2C1-2H3,0.0,28.0,2.55999994277954,1.0,-1.13999998569489,86.7670974731445,-0.875400006771088,0.0,0.766325175762177,2.0,51.0,2.0,5.0
+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%29,16.0,38.0,2.00999999046326,5.0,-1.82099997997284,133.229995727539,-0.880400002002716,17.0,0.775104165077209,3.0,49.0,0.0,35.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,6.0,10.0,2.23000001907349,1.0,1.00499999523163,39.464900970459,1.01489996910095,6.0,1.03002202510834,0.0,17.0,0.0,6.0
+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%29,0.0,14.0,1.67999994754791,2.0,2.18400001525879,54.185001373291,0.658900022506714,0.0,0.434149205684662,4.0,30.0,2.0,7.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,11.0,1.46000003814697,5.0,-0.272000014781952,50.472599029541,-0.241999998688698,0.0,0.0585639998316765,12.0,24.0,6.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,6.0,9.0,2.00999999046326,1.0,0.975000023841858,39.2047996520996,0.341699987649918,6.0,0.116758890450001,2.0,17.0,0.0,8.0
+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%29,12.0,21.0,2.77999997138977,4.0,3.01500010490417,84.0824966430664,3.7335000038147,12.0,13.939022064209,7.0,32.0,3.0,6.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,4.0,1.78999996185303,0.0,1.71300005912781,24.7329006195068,1.8507000207901,0.0,3.42509055137634,5.0,12.0,3.0,2.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,10.0,2.00999999046326,7.0,2.42499995231628,41.5252990722656,-1.13999998569489,0.0,1.29960000514984,11.0,29.0,4.0,3.0
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,6.0,1.57000005245209,4.0,-1.39800000190735,25.5970993041992,-1.02830004692078,0.0,1.05740094184875,7.0,17.0,2.0,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.0,11.0,2.00999999046326,1.0,0.61599999666214,45.7897987365723,0.321799993515015,6.0,0.103555239737034,4.0,20.0,2.0,10.0
+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%29,0.0,12.0,1.35000002384186,5.0,0.270999997854233,48.0792007446289,0.657999992370605,0.0,0.432963997125626,13.0,25.0,3.0,6.0
+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%29,6.0,13.0,2.23000001907349,3.0,1.36000001430511,55.1216011047363,0.636699974536896,6.0,0.40538689494133,4.0,26.0,2.0,10.0
+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%29,6.0,22.0,2.23000001907349,3.0,1.42700004577637,83.5009002685547,0.30579999089241,6.0,0.0935136377811432,2.0,39.0,0.0,13.0
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,13.0,2.33999991416931,10.0,2.89299988746643,43.9956016540527,-3.24729990959167,0.0,10.5449571609497,14.0,37.0,11.0,3.0
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,12.0,18.0,2.67000007629395,3.0,3.12299990653992,74.1860961914062,1.68420004844666,12.0,2.83652973175049,3.0,32.0,0.0,15.0
+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%29,10.0,15.0,1.24000000953674,2.0,0.672999978065491,8.68859958648682,-0.815100014209747,10.0,0.664388000965118,2.0,17.0,0.0,14.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,6.0,8.0,1.89999997615814,0.0,-0.167999997735023,38.0554008483887,-0.990000009536743,6.0,0.980099976062775,0.0,16.0,0.0,8.0
+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%2C1-5H3,12.0,27.0,3.66000008583069,9.0,4.98299980163574,114.469596862793,1.95860004425049,12.0,3.83611392974854,14.0,57.0,7.0,6.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,9.0,1.46000003814697,4.0,0.92900002002716,36.1146011352539,0.90750002861023,0.0,0.823556244373322,10.0,21.0,3.0,6.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.0,7.0,1.78999996185303,1.0,1.057000041008,7.91300010681152,-0.346500009298325,5.0,0.120062246918678,2.0,11.0,0.0,7.0
+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%29,6.0,19.0,2.23000001907349,8.0,-0.565999984741211,81.6709976196289,1.22479999065399,6.0,1.50013506412506,7.0,37.0,3.0,7.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,10.0,2.33999991416931,0.0,1.98199999332428,42.6464004516602,1.94889998435974,0.0,3.79821109771729,0.0,24.0,0.0,4.0
+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%29,16.0,32.0,2.33999991416931,4.0,2.15599989891052,113.709701538086,1.25709998607635,17.0,1.58030045032501,3.0,48.0,0.0,27.0
+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%29,0.0,20.0,1.35000002384186,2.0,1.2849999666214,71.7750015258789,2.4423999786377,0.0,5.96531772613525,3.0,23.0,0.0,3.0
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,11.0,1.67999994754791,7.0,2.33899998664856,39.3918991088867,-0.766099989414215,0.0,0.586909234523773,12.0,27.0,6.0,6.0
+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%29,0.0,14.0,1.35000002384186,7.0,-3.08800005912781,47.9440994262695,-1.51010000705719,0.0,2.28040194511414,15.0,29.0,5.0,6.0
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,6.0,16.0,2.45000004768372,1.0,1.06299996376038,36.029598236084,1.01540005207062,6.0,1.03103721141815,1.0,29.0,0.0,12.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,10.0,12.0,2.45000004768372,0.0,1.67700004577637,52.7025985717773,0.75110000371933,11.0,0.564151227474213,0.0,20.0,0.0,11.0
+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,5.0,19.0,2.00999999046326,2.0,2.58500003814697,7.40290021896362,-0.1875,5.0,0.03515625,3.0,24.0,0.0,17.0
+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%2C1-5H3,6.0,48.0,5.19999980926514,14.0,4.80000019073486,47.8146018981934,-2.59859991073608,6.0,6.75272178649902,8.0,100.0,7.0,7.0
+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%29,0.0,17.0,1.24000000953674,8.0,-3.41100001335144,57.6123008728027,-1.90499997138977,0.0,3.62902498245239,18.0,33.0,6.0,6.0
+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%2C1-2H3,6.0,25.0,3.0,13.0,3.28099989891052,93.1712036132812,-1.27579998970032,6.0,1.62766563892365,12.0,54.0,4.0,8.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,7.0,1.57000005245209,1.0,0.46000000834465,23.9046993255615,-0.666599988937378,0.0,0.444355547428131,2.0,15.0,0.0,3.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,8.0,1.46000003814697,1.0,0.564999997615814,25.5237998962402,-0.820699989795685,0.0,0.673548519611359,2.0,16.0,0.0,4.0
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,15.0,2.45000004768372,1.0,4.59000015258789,47.1974983215332,-2.97059988975525,0.0,8.82446479797363,2.0,39.0,0.0,3.0
+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%2C4-5H2,6.0,24.0,1.89999997615814,5.0,-0.587999999523163,80.2148971557617,-1.32780003547668,6.0,1.76305282115936,4.0,42.0,3.0,6.0
+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%29,5.0,14.0,1.24000000953674,4.0,2.30399990081787,23.0333995819092,-0.309399992227554,5.0,0.0957283601164818,6.0,20.0,0.0,14.0
+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%2C1-2H3,6.0,19.0,2.33999991416931,3.0,1.36800003051758,73.8518981933594,0.484200000762939,6.0,0.23444963991642,1.0,35.0,0.0,9.0
+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%29,11.0,23.0,1.46000003814697,4.0,1.70799994468689,32.3064994812012,-0.344099998474121,11.0,0.118404813110828,4.0,32.0,2.0,20.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,12.0,17.0,2.33999991416931,1.0,1.55599999427795,76.0034027099609,0.759599983692169,12.0,0.576992154121399,0.0,26.0,0.0,14.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,6.0,10.0,1.89999997615814,1.0,3.21700000762939,8.38790035247803,0.595399975776672,6.0,0.354501157999039,2.0,17.0,0.0,9.0
+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%2918,0.0,26.0,1.24000000953674,0.0,6.35799980163574,92.3588027954102,5.84999990463257,0.0,34.2224998474121,0.0,22.0,0.0,0.0
+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%29,6.0,18.0,2.23000001907349,2.0,0.381000012159348,63.1978988647461,0.276100009679794,6.0,0.0762312114238739,2.0,31.0,2.0,9.0
+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%29,10.0,16.0,1.35000002384186,3.0,0.989000022411346,20.8824996948242,-0.625999987125397,10.0,0.391876012086868,2.0,21.0,0.0,15.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,6.0,1.78999996185303,3.0,0.955999970436096,26.3542995452881,0.862399995326996,0.0,0.743733763694763,7.0,15.0,3.0,5.0
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,7.0,1.67999994754791,4.0,1.59300005435944,38.6747016906738,1.65050005912781,0.0,2.72415018081665,8.0,19.0,2.0,0.0
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,8.0,1.35000002384186,5.0,-1.692999958992,32.6351013183594,-0.987999975681305,0.0,0.976144015789032,9.0,19.0,2.0,3.0
+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%29,0.0,49.0,3.44000005722046,31.0,1.73099994659424,161.808502197266,-4.60459995269775,0.0,21.2023410797119,50.0,109.0,20.0,3.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,10.0,1.57000005245209,6.0,-1.04100000858307,41.4679985046387,-0.342500001192093,0.0,0.117306247353554,11.0,23.0,3.0,3.0
+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%2C1-3H3,0.0,27.0,3.44000005722046,2.0,3.77500009536743,91.5783004760742,0.554099977016449,0.0,0.3070268034935,4.0,54.0,2.0,3.0
+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,12.0,20.0,2.11999988555908,0.0,4.15999984741211,25.7005996704102,2.66899991035461,12.0,7.12356090545654,0.0,22.0,0.0,14.0
+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%2C17H2,12.0,21.0,2.45000004768372,0.0,1.80400002002716,86.3414001464844,1.20550000667572,12.0,1.45323026180267,0.0,26.0,0.0,17.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.0,8.0,1.46000003814697,0.0,-0.27700001001358,32.684398651123,-0.378699988126755,6.0,0.143413692712784,0.0,12.0,0.0,7.0
+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%29,0.0,20.0,1.24000000953674,6.0,-1.57200002670288,65.4400024414062,-1.07469999790192,0.0,1.15498006343842,9.0,36.0,2.0,6.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.0,2.00999999046326,2.0,1.5110000371933,32.5885009765625,1.07599997520447,0.0,1.15777599811554,7.0,15.0,6.0,6.0
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,6.0,1.35000002384186,2.0,-0.0560000017285347,25.3031997680664,0.373800009489059,0.0,0.13972644507885,7.0,12.0,2.0,5.0
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,5.0,1.46000003814697,2.0,0.148000001907349,24.3442993164062,0.341199994087219,0.0,0.116417437791824,6.0,14.0,2.0,3.0
+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%29,6.0,19.0,2.33999991416931,4.0,2.25799989700317,73.4293975830078,1.99810004234314,6.0,3.99240350723267,7.0,32.0,3.0,7.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,13.0,16.0,2.55999994277954,0.0,1.21399998664856,63.2957000732422,0.171200007200241,15.0,0.0293094404041767,0.0,23.0,0.0,14.0
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,5.0,1.24000000953674,1.0,0.0769999995827675,16.7791996002197,-0.353300005197525,0.0,0.12482088804245,6.0,12.0,0.0,4.0
+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%2C1-4H3,6.0,21.0,2.45000004768372,9.0,2.3840000629425,90.7237014770508,2.4867000579834,6.0,6.18367671966553,11.0,44.0,3.0,7.0
+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%2C1-3H3,12.0,21.0,3.0,6.0,0.94599997997284,89.5445022583008,1.09650003910065,12.0,1.20231223106384,8.0,42.0,2.0,6.0
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,11.0,1.46000003814697,5.0,-0.623000025749207,42.4575004577637,0.219999998807907,0.0,0.0483999997377396,12.0,23.0,3.0,6.0
+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%2B1,6.0,18.0,2.00999999046326,4.0,0.681999981403351,64.4306030273438,0.232800006866455,6.0,0.0541958399116993,4.0,32.0,2.0,6.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,3.0,1.46000003814697,0.0,1.98599994182587,20.1837997436523,0.971199989318848,0.0,0.94322943687439,4.0,4.0,2.0,2.0
+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%2B1,24.0,51.0,4.42999982833862,11.0,2.68099999427795,202.962997436523,1.81560003757477,24.0,3.29640340805054,4.0,84.0,2.0,21.0
+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%29,16.0,38.0,2.00999999046326,5.0,-1.82099997997284,133.305099487305,-0.773699998855591,17.0,0.59861171245575,3.0,49.0,0.0,35.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,14.0,1.46000003814697,5.0,0.834999978542328,55.7243003845215,0.0841000005602837,0.0,0.0070728100836277,4.0,29.0,2.0,5.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,6.0,13.0,2.33999991416931,2.0,2.47099995613098,50.7649993896484,1.04019999504089,6.0,1.08201599121094,3.0,22.0,3.0,8.0
+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%2C3-6H2,5.0,20.0,1.57000005245209,5.0,0.437000006437302,43.4118995666504,-1.27649998664856,5.0,1.62945222854614,3.0,31.0,2.0,14.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,6.0,8.0,2.11999988555908,0.0,0.716000020503998,38.7876014709473,0.65310001373291,6.0,0.426539599895477,0.0,17.0,0.0,7.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0,8.0,1.46000003814697,1.0,-0.569999992847443,26.9556007385254,-0.889299988746643,0.0,0.790854513645172,2.0,16.0,0.0,3.0
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,11.0,1.46000003814697,6.0,-1.90499997138977,43.181999206543,-1.50940001010895,0.0,2.2782883644104,12.0,26.0,3.0,3.0
+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%29,12.0,19.0,2.89000010490417,1.0,2.59800004959106,74.8607025146484,1.9621000289917,12.0,3.8498363494873,4.0,30.0,2.0,15.0
+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%2C1H3,12.0,24.0,3.10999989509583,9.0,3.38800001144409,91.9810028076172,1.53629994392395,12.0,2.36021757125854,7.0,43.0,4.0,12.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.0,8.0,2.33999991416931,1.0,2.93799996376038,40.0862007141113,1.51470005512238,6.0,2.2943160533905,2.0,18.0,2.0,6.0
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,6.0,9.0,2.00999999046326,1.0,1.07299995422363,36.0083999633789,1.37969994544983,6.0,1.90357208251953,1.0,16.0,0.0,8.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,3.0,1.89999997615814,1.0,1.9559999704361,20.2943992614746,1.41499996185303,0.0,2.00222492218018,4.0,10.0,4.0,4.0
+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%2C2-3H3,0.0,28.0,3.54999995231628,2.0,3.98399996757507,93.5656967163086,1.32949995994568,0.0,1.76757025718689,4.0,53.0,2.0,4.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,12.0,16.0,2.45000004768372,2.0,1.82599997520447,70.4521026611328,0.931100010871887,12.0,0.86694723367691,0.0,25.0,0.0,14.0
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,6.0,1.12999999523163,1.0,2.81800007820129,21.816499710083,2.29769992828369,0.0,5.27942514419556,7.0,8.0,2.0,0.0
+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%29,12.0,22.0,2.55999994277954,3.0,2.99499988555908,74.8359985351562,2.49710011482239,12.0,6.23550844192505,7.0,30.0,2.0,15.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,3.0,1.24000000953674,0.0,0.34799998998642,8.30230045318604,-0.280600011348724,0.0,0.0787363573908806,4.0,7.0,0.0,2.0
+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%2C1-3H3,12.0,32.0,2.77999997138977,3.0,2.13199996948242,103.514297485352,-2.1324999332428,12.0,4.54755640029907,2.0,44.0,0.0,20.0
+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%2C7H2,6.0,15.0,2.11999988555908,2.0,0.523000001907349,51.6682014465332,-1.49360001087189,6.0,2.23084092140198,2.0,27.0,0.0,6.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,6.0,11.0,1.57000005245209,1.0,1.11899995803833,9.67249965667725,-1.25680005550385,6.0,1.57954621315002,2.0,17.0,0.0,11.0
+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%29,12.0,30.0,2.33999991416931,6.0,0.386000007390976,108.446899414062,-1.24890005588531,12.0,1.55975115299225,4.0,42.0,0.0,28.0
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,6.0,11.0,2.00999999046326,2.0,0.5,48.8911018371582,1.07070004940033,6.0,1.14639854431152,5.0,22.0,0.0,9.0
+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,12.0,24.0,2.33999991416931,1.0,0.0280000008642673,26.5088005065918,-2.92689990997314,12.0,8.56674385070801,0.0,34.0,0.0,11.0
+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%2920,0.0,25.0,1.35000002384186,0.0,3.7260000705719,83.1997985839844,4.4987998008728,0.0,20.239200592041,0.0,21.0,0.0,2.0
+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%2C1H3,12.0,25.0,2.67000007629395,3.0,6.9210000038147,33.880500793457,0.166700005531311,12.0,0.0277888905256987,2.0,36.0,0.0,22.0
+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%29,6.0,18.0,2.77999997138977,6.0,2.58999991416931,73.7997970581055,2.15569996833801,6.0,4.6470422744751,10.0,40.0,5.0,7.0
+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%2C15H2,12.0,19.0,2.67000007629395,0.0,0.298000007867813,71.2730026245117,0.30009999871254,12.0,0.0900600105524063,0.0,26.0,0.0,17.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,6.0,9.0,2.45000004768372,0.0,3.25799989700317,43.8017997741699,2.74259996414185,6.0,7.52185487747192,0.0,21.0,0.0,6.0
+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%29,0.0,12.0,1.35000002384186,6.0,0.168999999761581,48.5611991882324,0.418500006198883,0.0,0.175142243504524,13.0,25.0,3.0,6.0
+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%2C5-6H2,12.0,25.0,2.55999994277954,0.0,0.753000020980835,83.6788024902344,-1.04719996452332,12.0,1.09662783145905,0.0,36.0,0.0,9.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,2.0,1.57000005245209,0.0,1.73599994182587,18.589599609375,1.24150002002716,0.0,1.54132223129272,3.0,8.0,2.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,6.0,17.0,2.00999999046326,6.0,1.69500005245209,67.0721969604492,0.82370001077652,6.0,0.678481698036194,7.0,31.0,3.0,13.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.0,1.78999996185303,0.0,0.757000029087067,18.8031997680664,-0.483700007200241,0.0,0.233965694904327,0.0,11.0,0.0,3.0
+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%29,6.0,21.0,2.23000001907349,2.0,1.74300003051758,66.0325012207031,-2.56809997558594,6.0,6.59513759613037,2.0,31.0,2.0,12.0
+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%29,6.0,17.0,2.11999988555908,2.0,1.38499999046326,57.1469993591309,-0.553399980068207,6.0,0.306251555681229,2.0,31.0,0.0,8.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,6.0,1.46000003814697,0.0,0.122000001370907,26.6289005279541,0.351799994707108,0.0,0.123763240873814,0.0,12.0,0.0,3.0
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,9.0,1.24000000953674,5.0,-0.5,32.0351982116699,-0.402099996805191,0.0,0.161684408783913,10.0,19.0,3.0,6.0
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,9.0,1.46000003814697,1.0,4.05600023269653,50.2621994018555,3.71169996261597,0.0,13.7767171859741,10.0,13.0,4.0,4.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,6.0,11.0,1.57000005245209,1.0,1.54799997806549,9.67249965667725,-1.25680005550385,6.0,1.57954621315002,2.0,17.0,0.0,11.0
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,5.0,1.24000000953674,1.0,-0.479000002145767,21.0093994140625,0.123400002717972,0.0,0.015227559953928,6.0,9.0,0.0,5.0
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,6.0,1.57000005245209,1.0,1.06099998950958,34.2011985778809,0.523400008678436,0.0,0.273947566747665,7.0,17.0,0.0,3.0
+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%29,6.0,24.0,2.11999988555908,4.0,2.60400009155273,37.657600402832,-0.882099986076355,6.0,0.778100430965424,4.0,37.0,2.0,10.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,16.0,2.23000001907349,12.0,3.35999989509583,60.3110008239746,-1.63800001144409,0.0,2.68304395675659,17.0,44.0,4.0,5.0
+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%2C1H3,16.0,24.0,3.0,4.0,1.53699994087219,98.3712005615234,1.40890002250671,17.0,1.98499917984009,4.0,37.0,2.0,21.0
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,5.0,1.24000000953674,1.0,2.40000009536743,16.7623996734619,1.85399997234344,0.0,3.43731594085693,6.0,8.0,2.0,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,6.0,9.0,1.78999996185303,1.0,2.89400005340576,2.88579988479614,-0.0465999990701675,6.0,0.00217155995778739,3.0,14.0,0.0,9.0
+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%2C1-3H3,6.0,16.0,2.33999991416931,4.0,0.814999997615814,66.4218978881836,0.195700004696846,6.0,0.0382984913885593,8.0,35.0,3.0,8.0
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.0,9.0,1.12999999523163,1.0,0.790000021457672,27.300199508667,0.174500003457069,0.0,0.0304502490907907,2.0,14.0,0.0,3.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,24.0,54.0,4.53999996185303,13.0,2.77600002288818,219.49870300293,3.89560008049011,24.0,15.1756992340088,4.0,93.0,2.0,20.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,6.0,10.0,2.23000001907349,0.0,1.067999958992,39.8465003967285,0.874100029468536,6.0,0.764050781726837,0.0,17.0,0.0,7.0
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,8.0,1.78999996185303,5.0,1.28699994087219,35.7020988464355,-0.564000010490417,0.0,0.31809601187706,9.0,23.0,3.0,3.0
+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%2C1-4H3,12.0,20.0,3.10999989509583,4.0,2.9760000705719,91.3106002807617,2.41380000114441,12.0,5.82643032073975,3.0,41.0,0.0,7.0
+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%2C6H2,0.0,15.0,1.89999997615814,2.0,0.300999999046326,47.7510986328125,-1.66919994354248,0.0,2.7862286567688,2.0,26.0,0.0,6.0
+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%29,10.0,17.0,1.46000003814697,3.0,1.51699995994568,22.1271991729736,0.239399999380112,10.0,0.0573123581707478,3.0,21.0,0.0,16.0
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,3.0,1.46000003814697,1.0,0.426999986171722,17.6518993377686,0.487399995326996,0.0,0.237558767199516,4.0,9.0,0.0,0.0
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,10.0,1.57000005245209,5.0,-0.981000006198883,39.3218994140625,-1.02520000934601,0.0,1.05103504657745,11.0,21.0,3.0,3.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,5.0,1.24000000953674,1.0,0.570999979972839,22.619499206543,0.965200006961823,0.0,0.931611061096191,6.0,8.0,2.0,3.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,6.0,13.0,2.33999991416931,2.0,2.64800000190735,49.5388984680176,-0.162799999117851,6.0,0.0265038404613733,3.0,24.0,3.0,8.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,6.0,10.0,1.89999997615814,1.0,0.0719999969005585,44.6988983154297,-1.48860001564026,6.0,2.21592998504639,2.0,20.0,0.0,9.0
+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%2C16-17H2,12.0,18.0,2.45000004768372,2.0,1.65600001811981,80.6044006347656,1.21580004692078,12.0,1.47816967964172,0.0,29.0,0.0,7.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,9.0,1.46000003814697,5.0,1.20099997520447,33.5686988830566,-0.190099999308586,0.0,0.0361380092799664,10.0,21.0,4.0,6.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,6.0,10.0,2.11999988555908,1.0,0.745000004768372,45.4310989379883,0.154499992728233,6.0,0.023870250210166,2.0,21.0,0.0,8.0
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,6.0,16.0,2.33999991416931,5.0,2.39499998092651,66.6689987182617,2.02690005302429,6.0,4.10832357406616,9.0,31.0,3.0,7.0
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,12.0,2.23000001907349,9.0,3.56299996376038,47.3484992980957,-1.71599996089935,0.0,2.94465589523315,13.0,35.0,5.0,3.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,6.0,9.0,1.78999996185303,0.0,0.409000009298325,42.771598815918,-0.621299982070923,6.0,0.386013686656952,0.0,16.0,0.0,8.0
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,6.0,9.0,2.00999999046326,0.0,1.47500002384186,38.4487991333008,0.723599970340729,6.0,0.523596942424774,0.0,17.0,0.0,8.0
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,5.0,1.24000000953674,2.0,-0.741999983787537,15.5367002487183,0.24609999358654,0.0,0.060565210878849,6.0,12.0,0.0,4.0
+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%29,12.0,19.0,2.45000004768372,1.0,2.82200002670288,70.9686965942383,1.10889995098114,12.0,1.22965919971466,0.0,29.0,0.0,16.0
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,8.0,1.57000005245209,5.0,-0.368999987840652,35.505500793457,0.168200001120567,0.0,0.0282912403345108,9.0,19.0,3.0,3.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,4.0,1.67999994754791,0.0,0.270000010728836,15.6279001235962,-0.141599997878075,0.0,0.0200505591928959,0.0,10.0,0.0,0.0
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,11.0,1.46000003814697,6.0,-2.04999995231628,36.5236015319824,-2.28169989585876,0.0,5.20615482330322,12.0,24.0,3.0,1.0
+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%2C1H3,6.0,15.0,2.00999999046326,6.0,-0.563000023365021,57.0178985595703,-1.56359994411469,6.0,2.44484496116638,9.0,30.0,4.0,6.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.0,8.0,1.46000003814697,0.0,-0.90200001001358,26.2705993652344,-1.00600004196167,6.0,1.01203596591949,0.0,12.0,0.0,8.0
+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%29,5.0,18.0,1.57000005245209,3.0,2.05599999427795,36.9487991333008,-0.409000009298325,5.0,0.167281001806259,2.0,27.0,0.0,14.0
+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%2C1H3,12.0,22.0,3.10999989509583,8.0,3.43700003623962,98.2973022460938,2.8150999546051,12.0,7.92478799819946,9.0,43.0,3.0,7.0
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,6.0,15.0,1.35000002384186,3.0,0.727999985218048,52.4916000366211,0.309899985790253,6.0,0.0960380136966705,5.0,20.0,2.0,8.0
+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,12.0,19.0,2.11999988555908,1.0,4.84800004959106,87.7686004638672,4.62779998779297,12.0,21.4165325164795,0.0,22.0,0.0,12.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,5.0,1.67999994754791,2.0,1.94000005722046,30.9741992950439,1.97959995269775,0.0,3.91881608963013,6.0,12.0,4.0,2.0
+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%29,6.0,18.0,2.55999994277954,0.0,1.24699997901917,65.9133987426758,-0.196799993515015,6.0,0.0387302413582802,0.0,33.0,0.0,7.0
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,9.0,1.12999999523163,0.0,1.6710000038147,26.099100112915,0.125400006771088,0.0,0.0157251600176096,0.0,15.0,0.0,9.0
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,1.57000005245209,0.0,1.72500002384186,17.5953998565674,1.08599996566772,0.0,1.17939603328705,3.0,6.0,2.0,2.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,1.57000005245209,0.0,1.54900002479553,14.7774000167847,1.00199997425079,0.0,1.00400400161743,3.0,6.0,2.0,2.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,6.0,2.11999988555908,0.0,2.08200001716614,30.9557991027832,1.40339994430542,6.0,1.96953153610229,0.0,12.0,0.0,6.0
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,7.0,1.78999996185303,0.0,0.354999989271164,24.6285991668701,0.834699988365173,0.0,0.696724116802216,0.0,15.0,0.0,3.0
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,9.0,1.46000003814697,5.0,-1.23300004005432,37.2195014953613,-0.998700022697449,0.0,0.99740171432495,10.0,22.0,3.0,3.0
+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%2C1-4H3,12.0,27.0,3.22000002861023,1.0,3.75,46.9622001647949,0.70770001411438,12.0,0.500839293003082,2.0,43.0,0.0,19.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,3.0,1.46000003814697,0.0,0.32600000500679,13.9007997512817,-0.0716999992728233,0.0,0.00514088990166783,4.0,9.0,2.0,3.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,6.0,12.0,1.46000003814697,0.0,4.27799987792969,59.2529983520508,3.61560010910034,6.0,13.0725631713867,0.0,12.0,0.0,6.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.0,8.0,1.89999997615814,0.0,1.97000002861023,40.3881988525391,2.14079999923706,6.0,4.58302450180054,0.0,12.0,0.0,6.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,5.0,1.24000000953674,0.0,1.182000041008,12.4054002761841,1.28159999847412,0.0,1.64249861240387,6.0,6.0,2.0,2.0
+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%2C1-6H3,0.0,24.0,3.66000008583069,7.0,6.89799976348877,105.91429901123,4.16400003433228,0.0,17.3388957977295,15.0,56.0,9.0,10.0
+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%2C1-2H3,12.0,21.0,3.22000002861023,4.0,4.05200004577637,91.2618026733398,1.97979998588562,12.0,3.9196081161499,6.0,40.0,6.0,16.0
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0,11.0,1.35000002384186,1.0,0.917999982833862,41.2304000854492,1.4213000535965,0.0,2.0200936794281,2.0,14.0,0.0,5.0
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,6.0,12.0,1.89999997615814,3.0,0.777999997138977,49.0309982299805,1.07280004024506,6.0,1.15089988708496,6.0,20.0,0.0,11.0
+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%2C1-2H3,12.0,17.0,2.77999997138977,1.0,1.18599998950958,75.1350021362305,0.915000021457672,12.0,0.837225019931793,0.0,32.0,0.0,14.0
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,11.0,17.0,1.89999997615814,2.0,2.51799988746643,15.9699001312256,0.678300023078918,11.0,0.46009087562561,2.0,25.0,0.0,14.0
+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%2C1-6H3,0.0,30.0,2.89000010490417,10.0,0.513999998569489,106.569602966309,0.440600007772446,0.0,0.19412836432457,14.0,62.0,5.0,5.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,11.0,1.89999997615814,6.0,2.74499988555908,62.7835998535156,3.16650009155273,0.0,10.0267219543457,12.0,26.0,3.0,3.0
+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%2C1H3,6.0,15.0,2.00999999046326,6.0,-0.542999982833862,58.0390014648438,-0.993900001049042,6.0,0.987837195396423,9.0,28.0,4.0,8.0
+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%2C8-9H2,5.0,25.0,1.78999996185303,5.0,1.02499997615814,57.0368995666504,-0.440600007772446,5.0,0.19412836432457,2.0,39.0,0.0,14.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,6.0,8.0,2.33999991416931,1.0,2.93700003623962,39.8829002380371,1.91530001163483,6.0,3.66837406158447,2.0,16.0,2.0,8.0
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,7.0,1.67999994754791,3.0,1.17799997329712,37.1855010986328,1.03400003910065,0.0,1.06915605068207,8.0,20.0,2.0,3.0
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,7.0,1.24000000953674,3.0,0.273999989032745,27.1250991821289,0.675700008869171,0.0,0.456570476293564,8.0,15.0,2.0,6.0
+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%29,12.0,22.0,2.33999991416931,3.0,-0.702000021934509,86.4630966186523,-1.93340003490448,12.0,3.73803567886353,2.0,35.0,0.0,9.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,7.0,1.46000003814697,4.0,-0.625999987125397,29.2544002532959,-0.736599981784821,0.0,0.542579531669617,8.0,18.0,3.0,3.0
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,12.0,1.46000003814697,3.0,-1.04700005054474,44.0197982788086,-0.545499980449677,0.0,0.297570258378983,6.0,26.0,0.0,5.0
+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%29,10.0,18.0,1.35000002384186,4.0,2.51999998092651,25.4272003173828,-0.180999994277954,10.0,0.0327610000967979,4.0,23.0,0.0,17.0
+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%29,6.0,13.0,2.00999999046326,4.0,1.57599997520447,52.198299407959,0.633899986743927,6.0,0.401829212903976,4.0,25.0,2.0,11.0
+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%2C1-3H3,6.0,9.0,2.23000001907349,0.0,1.30799996852875,41.125301361084,1.73310005664825,6.0,3.00363564491272,0.0,19.0,0.0,7.0
+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%29,12.0,25.0,3.32999992370605,4.0,4.16200017929077,96.1939010620117,1.87249994277954,12.0,3.5062563419342,7.0,45.0,3.0,7.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,12.0,16.0,2.45000004768372,2.0,0.731000006198883,75.4600982666016,0.110399998724461,12.0,0.0121881598606706,0.0,27.0,0.0,7.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,6.0,14.0,2.23000001907349,2.0,0.847000002861023,51.972900390625,0.208299994468689,6.0,0.0433888882398605,4.0,23.0,3.0,8.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,6.0,6.0,1.89999997615814,0.0,-0.0410000011324883,27.3862991333008,-0.281399995088577,6.0,0.079185962677002,0.0,11.0,0.0,6.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,6.0,10.0,1.89999997615814,1.0,3.00600004196167,8.38790035247803,0.595399975776672,6.0,0.354501157999039,2.0,17.0,0.0,9.0
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,3.0,1.24000000953674,0.0,3.08800005912781,29.7896995544434,2.228600025177,0.0,4.96665811538696,3.0,5.0,0.0,0.0
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,7.0,1.35000002384186,0.0,-0.78600001335144,22.3278007507324,-0.657599985599518,0.0,0.432437747716904,0.0,13.0,0.0,4.0
+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%29,6.0,13.0,2.00999999046326,2.0,0.888000011444092,50.4095001220703,0.202900007367134,6.0,0.0411684103310108,5.0,21.0,3.0,13.0
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,6.0,11.0,1.78999996185303,1.0,-0.377999991178513,45.7070999145508,0.466500014066696,6.0,0.217622250318527,3.0,20.0,0.0,10.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,12.0,16.0,2.45000004768372,3.0,1.54799997806549,64.6376037597656,1.02269995212555,12.0,1.04591524600983,2.0,25.0,0.0,15.0
+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%29,0.0,14.0,1.46000003814697,3.0,0.00999999977648258,50.8755989074707,-0.651400029659271,0.0,0.424321949481964,4.0,29.0,0.0,3.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,1.46000003814697,1.0,2.41599988937378,26.6226005554199,1.80079996585846,0.0,3.24288058280945,4.0,8.0,2.0,0.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,5.0,1.46000003814697,2.0,2.37899994850159,29.6690998077393,2.2056999206543,0.0,4.8651123046875,6.0,11.0,3.0,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,6.0,12.0,2.23000001907349,3.0,0.903999984264374,46.3440017700195,0.621200025081635,6.0,0.385889440774918,2.0,21.0,0.0,7.0
+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%29,6.0,11.0,1.78999996185303,2.0,0.88400000333786,45.2159996032715,0.364499986171722,6.0,0.132860243320465,3.0,21.0,3.0,7.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,6.0,10.0,2.11999988555908,1.0,0.955999970436096,45.4310989379883,0.154499992728233,6.0,0.023870250210166,2.0,21.0,0.0,8.0
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,11.0,1.01999998092651,6.0,1.25399994850159,33.7650985717773,-0.343699991703033,0.0,0.118129692971706,12.0,21.0,3.0,9.0
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,8.0,1.35000002384186,4.0,0.632000029087067,30.6571006774902,0.097900003194809,0.0,0.00958441011607647,9.0,18.0,3.0,6.0
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,6.0,15.0,2.33999991416931,1.0,0.361000001430511,60.1655006408691,0.47299998998642,6.0,0.223728999495506,0.0,28.0,0.0,10.0
+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%29,6.0,25.0,2.33999991416931,6.0,0.679000020027161,100.696998596191,2.01740002632141,6.0,4.0699028968811,8.0,47.0,2.0,9.0
+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,12.0,21.0,2.89000010490417,2.0,2.65599989891052,84.2917022705078,1.54009997844696,12.0,2.37190794944763,2.0,31.0,0.0,19.0
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,6.0,9.0,2.23000001907349,1.0,1.11899995803833,41.5969009399414,0.748399972915649,6.0,0.560102581977844,3.0,19.0,2.0,6.0
+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%2C1H3,6.0,27.0,2.67000007629395,1.0,0.456000000238419,80.4264984130859,-1.15880000591278,6.0,1.34281742572784,2.0,37.0,0.0,11.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,3.0,1.24000000953674,0.0,2.41199994087219,24.172700881958,1.82099997997284,0.0,3.31604099273682,3.0,5.0,0.0,0.0
+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%29,5.0,17.0,1.24000000953674,2.0,1.74699997901917,27.5818004608154,-0.496199995279312,5.0,0.246214434504509,2.0,24.0,0.0,8.0
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,6.0,1.35000002384186,2.0,-0.214000001549721,26.142599105835,-0.120600000023842,0.0,0.0145443603396416,7.0,16.0,0.0,4.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,3.0,1.24000000953674,0.0,2.07399988174438,21.364200592041,1.6172000169754,0.0,2.6153359413147,3.0,5.0,0.0,0.0
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,13.0,2.33999991416931,10.0,4.48899984359741,48.2574996948242,-2.2525999546051,0.0,5.07420682907104,14.0,38.0,10.0,3.0
+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%29,0.0,27.0,2.11999988555908,4.0,-0.252000004053116,81.9337005615234,-1.33819997310638,0.0,1.79077923297882,5.0,42.0,0.0,10.0
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,8.0,1.46000003814697,1.0,0.714999973773956,35.2994003295898,0.52319997549057,0.0,0.273738235235214,2.0,16.0,0.0,3.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,12.0,1.46000003814697,0.0,3.83400011062622,54.0810012817383,4.16340017318726,0.0,17.3339004516602,0.0,18.0,0.0,0.0
+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%29,24.0,65.0,2.33999991416931,11.0,-2.9300000667572,227.668395996094,-4.44140005111694,24.0,19.7260341644287,3.0,88.0,0.0,58.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,6.0,1.67999994754791,0.0,-0.174999997019768,24.4801998138428,-0.344300001859665,0.0,0.118542492389679,0.0,16.0,0.0,0.0
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,6.0,1.57000005245209,3.0,0.570999979972839,28.6380996704102,0.591600000858307,0.0,0.349990546703339,7.0,17.0,2.0,3.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,5.0,1.24000000953674,0.0,3.02600002288818,30.9454002380371,2.42880010604858,0.0,5.89906930923462,6.0,6.0,2.0,2.0
+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%29,30.0,59.0,3.66000008583069,10.0,1.63100004196167,215.361694335938,2.54169988632202,30.0,6.46023893356323,4.0,84.0,0.0,51.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,12.0,1.89999997615814,2.0,1.24000000953674,38.7957992553711,-0.0710000023245811,0.0,0.00504099996760488,4.0,26.0,2.0,3.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,6.0,9.0,2.23000001907349,0.0,1.10800004005432,43.0695991516113,1.09949994087219,6.0,1.20890021324158,0.0,20.0,0.0,7.0
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,10.0,1.35000002384186,6.0,-2.36500000953674,38.597599029541,-1.49870002269745,0.0,2.24610161781311,11.0,23.0,3.0,3.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,4.0,1.35000002384186,2.0,0.833999991416931,22.2912998199463,0.924300014972687,0.0,0.854330480098724,5.0,9.0,0.0,0.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,10.0,1.35000002384186,5.0,-0.633000016212463,38.9272994995117,0.0143999997526407,0.0,0.000207360004424118,11.0,22.0,2.0,6.0
+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%2922,12.0,24.0,1.57000005245209,2.0,9.27099990844727,137.528106689453,6.28609991073608,12.0,39.5150527954102,0.0,23.0,0.0,13.0
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,9.0,1.46000003814697,6.0,-1.74500000476837,33.4347991943359,-1.46920001506805,0.0,2.15854859352112,10.0,20.0,3.0,4.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,10.0,1.12999999523163,4.0,1.20700001716614,42.2757987976074,1.03320002555847,0.0,1.06750226020813,11.0,18.0,2.0,7.0
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,6.0,1.35000002384186,3.0,-0.984000027179718,26.3428001403809,-0.448599994182587,0.0,0.201241955161095,7.0,15.0,2.0,3.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,4.0,1.57000005245209,1.0,2.09899997711182,25.2765998840332,1.51820003986359,0.0,2.30493116378784,5.0,9.0,3.0,2.0
+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%29,6.0,16.0,2.11999988555908,4.0,1.22800004482269,66.7221984863281,1.0194000005722,6.0,1.03917634487152,8.0,25.0,4.0,14.0
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,8.0,1.78999996185303,5.0,0.9549999833107,38.3759002685547,1.32439994812012,0.0,1.75403535366058,9.0,19.0,3.0,3.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,7.0,1.46000003814697,3.0,-0.523999989032745,30.9272003173828,-0.459300011396408,0.0,0.210956484079361,8.0,18.0,3.0,3.0
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,10.0,1.24000000953674,1.0,-0.819000005722046,31.1375007629395,-0.400299996137619,0.0,0.160240083932877,2.0,15.0,0.0,8.0
+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%29,6.0,13.0,1.78999996185303,2.0,1.74300003051758,53.0308990478516,1.20679998397827,6.0,1.4563661813736,2.0,19.0,0.0,10.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,1.35000002384186,0.0,1.51900005340576,16.4382991790771,1.07290005683899,0.0,1.15111446380615,2.0,5.0,0.0,0.0
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,16.0,1.35000002384186,9.0,4.00699996948242,42.5970993041992,0.953599989414215,0.0,0.909352958202362,17.0,29.0,4.0,3.0
+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%2C1-2H3,12.0,23.0,2.55999994277954,5.0,5.04400014877319,86.2967987060547,-0.744799971580505,12.0,0.554727017879486,3.0,34.0,0.0,20.0
+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%29,0.0,18.0,1.35000002384186,2.0,-1.72200000286102,51.6804008483887,-1.73510003089905,0.0,3.01057195663452,1.0,33.0,0.0,4.0
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,11.0,1.78999996185303,1.0,0.517000019550323,45.269401550293,0.0266999993473291,0.0,0.000712890003342181,1.0,26.0,0.0,3.0
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,6.0,1.57000005245209,2.0,1.08500003814697,20.899299621582,-0.394499987363815,0.0,0.155630245804787,7.0,16.0,4.0,2.0
+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%2C1H3,12.0,25.0,3.10999989509583,5.0,2.36999988555908,95.2453002929688,0.229800000786781,12.0,0.0528080388903618,4.0,43.0,4.0,18.0
+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,18.0,27.0,3.22000002861023,2.0,1.61300003528595,99.7927017211914,1.92560005187988,18.0,3.70793533325195,0.0,38.0,0.0,9.0
+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%29,10.0,18.0,1.57000005245209,4.0,1.76800000667572,29.889799118042,0.187299996614456,10.0,0.0350812897086143,4.0,27.0,0.0,15.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.0,6.0,1.67999994754791,0.0,0.321000009775162,20.1375007629395,-0.0553999990224838,0.0,0.00306916004046798,0.0,12.0,0.0,3.0
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,9.0,1.67999994754791,5.0,-0.0130000002682209,38.8488998413086,0.149599999189377,0.0,0.0223801601678133,10.0,20.0,3.0,3.0
+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%29,10.0,19.0,1.89999997615814,4.0,2.62199997901917,23.6989002227783,-0.164199993014336,10.0,0.0269616395235062,5.0,26.0,3.0,18.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,6.0,14.0,2.11999988555908,4.0,0.671000003814697,59.3485984802246,0.686500012874603,6.0,0.471282243728638,8.0,28.0,3.0,6.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,6.0,13.0,1.57000005245209,2.0,2.68199992179871,11.273699760437,0.548799991607666,6.0,0.301181435585022,2.0,19.0,0.0,12.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,6.0,7.0,2.00999999046326,0.0,0.535000026226044,34.5055999755859,0.206699997186661,6.0,0.0427248887717724,0.0,14.0,0.0,7.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,6.0,12.0,1.67999994754791,2.0,1.20899999141693,14.4237003326416,-0.848299980163574,6.0,0.719612896442413,2.0,20.0,0.0,11.0
+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%2C5-8H2,6.0,18.0,2.33999991416931,6.0,0.569999992847443,61.7322006225586,-0.160999998450279,6.0,0.0259210001677275,2.0,30.0,0.0,8.0
+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%29,0.0,14.0,1.24000000953674,4.0,1.09899997711182,31.4605007171631,0.59799998998642,0.0,0.357603996992111,6.0,23.0,2.0,12.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,13.0,1.24000000953674,9.0,1.60500001907349,56.1287002563477,2.20379996299744,0.0,4.85673427581787,14.0,26.0,2.0,5.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.0,1.57000005245209,0.0,-0.189999997615814,11.0434999465942,-0.130899995565414,0.0,0.0171348098665476,0.0,7.0,0.0,0.0
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,5.0,1.67999994754791,2.0,1.72099995613098,30.1049995422363,0.759199976921082,0.0,0.576384663581848,6.0,11.0,3.0,3.0
+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%29,18.0,32.0,2.11999988555908,7.0,6.52899980545044,23.2910003662109,-1.47549998760223,18.0,2.17710018157959,3.0,44.0,0.0,30.0
\ 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 e936306..5bf4ef6 100644
--- a/cv/data/csv/RAT_electronic_cpsa.csv
+++ b/cv/data/csv/RAT_electronic_cpsa.csv
@@ -1,512 +1,512 @@
-SMILES,FNSA-1,bpol,RPSA,FNSA-2,RPCG,RNCS,FNSA-3,nHBAcc,RPCS,RHSA,FPSA-1,PPSA-1,PNSA-1,FPSA-2,TPSA,DPSA-1,FPSA-3,PNSA-3,WPSA-1,WNSA-1,PPSA-3,THSA,WPSA-3,apol,RNCG
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.418697983026505,8.74565601348877,0.0,-0.207905307412148,0.125589475035667,1.73939263820648,-0.0231663528829813,0.0,2.72550868988037,1.0,0.581302046775818,200.757583618164,144.60090637207,0.288646668195724,0.0,56.1566886901855,0.0360590294003487,-8.00069618225098,69.3333358764648,49.9391479492188,12.4532918930054,345.358489990234,4.30084991455078,22.9343433380127,0.123182572424412
-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,,15.7444486618042,,,,,,3.0,,,,,,,,,,,,,,,,29.9155502319336,
-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%29,0.402980536222458,24.7861042022705,0.127793252468109,-0.759138166904449,0.12481415271759,3.16842842102051,-0.0539307706058025,5.0,1.02841210365295,0.872206747531891,0.597019493579865,324.202301025391,218.832427978516,1.12467038631439,69.3961791992188,105.369895935059,0.042874276638031,-29.2862815856934,176.053115844727,118.833610534668,23.2822227478027,473.638549804688,12.6430549621582,38.069896697998,0.156257629394531
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.755409002304077,7.56603479385376,0.0,-0.654573798179626,0.141034826636314,9.4028091430664,-0.0772802904248238,0.0,0.718527555465698,1.0,0.2445909678936,139.987243652344,432.344757080078,0.211941912770271,0.0,-292.357513427734,0.0168178509920835,-44.2299842834473,80.1191787719727,247.444747924805,9.625394821167,572.33203125,5.50892162322998,35.3539657592773,0.147448465228081
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.266856014728546,8.47524166107178,0.390382289886475,-0.203615352511406,0.275024473667145,26.8426666259766,-0.102068468928337,2.0,12.2290506362915,0.609617710113525,0.733143985271454,263.9072265625,96.059211730957,0.55940043926239,140.524520874023,167.848022460938,0.0658017620444298,-36.7412261962891,94.9977493286133,34.5780906677246,23.6864261627197,219.441909790039,8.52631855010986,10.8847579956055,0.515052974224091
-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%29,0.317462116479874,16.7164840698242,0.269071102142334,-0.539062440395355,0.218649342656136,2.68166565895081,-0.0632389411330223,5.0,0.405697405338287,0.730928897857666,0.682537853717804,313.231872558594,145.690460205078,1.15897464752197,123.482734680176,167.541412353516,0.0603962503373623,-29.0217609405518,143.749099731445,66.8606033325195,27.7171878814697,335.439605712891,12.7200365066528,33.7275161743164,0.204258933663368
-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,,16.4736557006836,,,,,,3.0,,,,,,,,,,,,,,,,29.5843448638916,
-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%29,0.390865981578827,16.7164840698242,0.377481877803802,-0.577378869056702,0.251325368881226,6.33033037185669,-0.0944852605462074,5.0,1.27251887321472,0.622518122196198,0.609134018421173,222.899047851562,143.028717041016,0.899799764156342,138.131103515625,79.8703308105469,0.0387501157820225,-34.574779510498,81.5649490356445,52.3381767272949,14.1797428131104,227.796661376953,5.18876123428345,26.6875152587891,0.234970092773438
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.243920087814331,12.1168632507324,0.0808432698249817,-0.147359997034073,0.202220171689987,14.086841583252,-0.047132421284914,2.0,4.38405418395996,0.919156730175018,0.756079912185669,253.690734863281,81.8435516357422,0.456772297620773,27.1256885528564,171.847183227539,0.0360738933086395,-15.8145427703857,85.121940612793,27.4613189697266,12.1040287017822,308.408599853516,4.06131649017334,17.1431369781494,0.519317388534546
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.426722079515457,6.75244903564453,0.101027503609657,-0.352858573198318,0.150138646364212,4.75174856185913,-0.0621903538703918,2.0,2.68034934997559,0.898972511291504,0.57327789068222,190.023452758789,141.444839477539,0.474046289920807,33.4874153137207,48.5786094665527,0.0536097921431065,-20.6141300201416,62.9867515563965,46.8844795227051,17.769947052002,297.980895996094,5.89017391204834,19.607551574707,0.364190459251404
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.30091667175293,14.7364835739136,0.0,-0.198013842105865,0.094676397740841,1.72755217552185,-0.0278523825109005,1.0,1.69020962715149,1.0,0.69908332824707,266.33642578125,114.643096923828,0.460021615028381,0.0,151.693344116211,0.0337392091751099,-10.6111879348755,101.468734741211,43.6766738891602,12.8539485931396,380.979522705078,4.89709138870239,26.8435153961182,0.251741081476212
-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%2C3-4H2,0.607453286647797,17.6948623657227,0.147286430001259,-0.870475947856903,0.188113421201706,5.37108373641968,-0.0887386575341225,3.0,0.0,0.852713584899902,0.392546683549881,203.556549072266,314.997161865234,0.562516391277313,76.3759307861328,-111.440620422363,0.0226216930896044,-46.0157623291016,105.55500793457,163.342956542969,11.7305631637573,442.177795410156,6.08292722702026,37.9251365661621,0.194431900978088
-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%2C15-18H2,0.340834885835648,12.3944835662842,0.260078519582748,-0.664714694023132,0.101241655647755,3.15876746177673,-0.0807600766420364,6.0,1.90398037433624,0.739921510219574,0.659165143966675,406.350067138672,210.11164855957,1.2855396270752,160.32844543457,196.238403320312,0.0647010803222656,-49.7854957580566,250.499252319336,129.525787353516,39.8857421875,456.133270263672,24.5880317687988,38.6455154418945,0.154761627316475
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.386459350585938,19.4472770690918,0.251487672328949,-0.467325061559677,0.173536017537117,11.2914743423462,-0.0775830298662186,3.0,5.73542451858521,0.748512327671051,0.613540649414062,230.21794128418,145.010559082031,0.741922616958618,94.365333557129,85.2073822021484,0.0469124093651772,-29.1113624572754,86.3843307495117,54.4120941162109,17.6028728485107,280.863159179688,6.60509967803955,25.6507225036621,0.324988603591919
-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%2C1H3,0.413260966539383,15.8296909332275,0.155709818005562,-0.470738768577576,0.209171205759048,5.26808834075928,-0.0439642928540707,1.0,5.2889986038208,0.8442901968956,0.586739063262939,331.463836669922,233.461654663086,0.668344795703888,87.9644470214844,98.002197265625,0.0389060638844967,-24.8365497589111,187.252380371094,131.888442993164,21.9790287017822,476.961059570312,12.4165134429932,37.7723083496094,0.264260560274124
-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%2C1-4H3,0.384912073612213,47.289867401123,0.039622325450182,-0.798076689243317,0.141805157065392,0.744432389736176,-0.0287140160799026,4.0,0.615422189235687,0.96037769317627,0.615087926387787,730.577697753906,457.183746337891,1.2753232717514,47.0618667602539,273.393981933594,0.0223692040890455,-34.1054000854492,867.752014160156,543.025207519531,26.5692768096924,1140.69958496094,31.5579624176025,70.7861328125,0.150228843092918
-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%29,0.335901111364365,16.2648983001709,0.150904476642609,-0.484520047903061,0.0993306338787079,4.95266246795654,-0.0562401935458183,4.0,2.24793720245361,0.849095523357391,0.664098918437958,294.612548828125,149.01496887207,0.957928478717804,66.9453735351562,145.597564697266,0.0608230642974377,-24.9496974945068,130.698226928711,66.1071395874023,26.9827842712402,376.68212890625,11.9703054428101,32.4751014709473,0.209673345088959
-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%29,0.236218854784966,33.8073463439941,0.145692691206932,-0.445995420217514,0.0763495489954948,3.68458271026611,-0.0447971597313881,4.0,0.0,0.854307293891907,0.763781130313873,487.422973632812,150.748016357422,1.44206476211548,92.9768524169922,336.674957275391,0.0437245741486549,-28.5882472991943,311.059204101562,96.2030181884766,27.9037551879883,545.194152832031,17.8073673248291,52.5286521911621,0.184827923774719
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.604390025138855,3.80941390991211,0.224455669522285,-0.219006448984146,0.522070586681366,30.7616882324219,-0.102571479976177,0.0,16.6975288391113,0.775544345378876,0.395609974861145,87.022933959961,132.948608398438,0.143353015184402,49.3738594055176,-45.925666809082,0.0491720587015152,-22.5628070831299,19.1425685882568,29.2449073791504,10.8164529800415,170.597671508789,2.37931180000305,5.83058595657349,0.623035907745361
-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%2C2H3,0.450830727815628,26.236967086792,0.131728321313858,-0.662431836128235,0.14821857213974,5.10837173461914,-0.0586614087224007,1.0,3.1936469078064,0.868271708488464,0.549169301986694,416.835479736328,342.193664550781,0.806926369667053,99.9856262207031,74.6418304443359,0.0366317108273506,-44.5257186889648,316.390258789062,259.734954833984,27.8045349121094,659.043518066406,21.1044521331787,52.8070335388184,0.256248772144318
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.296343892812729,35.2959671020508,0.236259073019028,-0.621438980102539,0.129117384552956,3.35828590393066,-0.0564371533691883,6.0,0.389814496040344,0.763740956783295,0.703656077384949,459.878662109375,193.677322387695,1.47558069229126,154.408538818359,266.201354980469,0.0360098890960217,-36.8848419189453,300.556457519531,126.578979492188,23.5344791412354,499.1474609375,15.3811006546021,55.7060317993164,0.157860830426216
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.325340539216995,13.5080699920654,0.307378381490707,-0.300172924995422,0.280604749917984,10.8264503479004,-0.0764427706599236,3.0,8.60402488708496,0.69262158870697,0.674659430980682,240.161773681641,115.813034057617,0.622469305992126,109.418960571289,124.348731994629,0.045166589319706,-27.2117004394531,85.4915390014648,41.2265243530273,16.0781669616699,246.555847167969,5.72342252731323,20.0739307403564,0.359317004680634
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.438904255628586,6.559241771698,0.438875168561935,-0.391917139291763,0.244030743837357,13.246940612793,-0.0990786254405975,0.0,9.45810222625732,0.561124861240387,0.561095714569092,187.458541870117,146.635131835938,0.501027345657349,146.625411987305,40.8234024047852,0.0664862468838692,-33.1015434265137,62.6287117004395,48.9898719787598,22.2126350402832,187.46826171875,7.42110061645508,16.164758682251,0.400645881891251
-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%2C1-5H3,0.310066938400269,41.6174163818359,0.163012146949768,-0.811888694763184,0.113335512578487,5.19055271148682,-0.0405883155763149,7.0,0.0,0.836987853050232,0.689933061599731,682.578430175781,306.761627197266,1.80654180049896,161.274459838867,375.816802978516,0.0409719422459602,-40.155647277832,675.30224609375,303.491577148438,40.5351867675781,828.065612792969,40.103084564209,61.7825813293457,0.14866216480732
-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%2C1-2H3,0.306577026844025,20.2941055297852,0.260857045650482,-0.362524479627609,0.178123235702515,9.23225212097168,-0.0411167405545712,3.0,17.9255523681641,0.739142954349518,0.693422973155975,464.572021484375,205.397155761719,0.819966197013855,174.766174316406,259.174865722656,0.054224394261837,-27.5469493865967,311.248931884766,137.609756469727,36.328670501709,495.203002929688,24.33909034729,42.6258964538574,0.23662705719471
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.341396361589432,7.42565584182739,0.15926468372345,-0.275711536407471,0.153498813509941,5.24720001220703,-0.0574009157717228,2.0,4.59099769592285,0.84073531627655,0.658603608608246,217.889419555664,112.946014404297,0.531887948513031,52.6903991699219,104.943397521973,0.0586154982447624,-18.9902572631836,72.0855407714844,37.3665428161621,19.3920841217041,278.14501953125,6.41558837890625,18.0943431854248,0.372716456651688
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.367618501186371,8.29924201965332,0.0737467631697655,-0.197908014059067,0.155686259269714,13.2856111526489,-0.0563254877924919,1.0,3.58530688285828,0.926253259181976,0.632381498813629,232.603881835938,135.218200683594,0.340443581342697,27.1256885528564,97.3856735229492,0.0402441471815109,-20.7177581787109,85.5568466186523,49.7362442016602,14.8026857376099,340.696411132812,5.4447546005249,17.8407573699951,0.489779651165009
-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%29,0.309387922286987,28.9269332885742,0.26377260684967,-0.808289706707001,0.0804756805300713,5.02063131332397,-0.0846432372927666,8.0,1.96009576320648,0.73622739315033,0.690612077713013,445.378204345703,199.525375366211,1.80425477027893,170.107894897461,245.852813720703,0.0687583014369011,-54.586727142334,287.225982666016,128.674621582031,44.3424758911133,474.795684814453,28.5966186523438,41.075065612793,0.150420859456062
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.394694894552231,8.86482810974121,0.2665995657444,-0.293974071741104,0.48702672123909,9.99882507324219,-0.0819263383746147,3.0,4.68679809570312,0.733400404453278,0.605305075645447,192.681793212891,125.639984130859,0.450839400291443,84.8644485473633,67.0418167114258,0.0403814539313316,-26.0789375305176,61.3348121643066,39.9939422607422,12.8542957305908,233.457336425781,4.09180212020874,12.5531721115112,0.402633428573608
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.55217581987381,7.74603509902954,0.0952209755778313,-0.245402708649635,0.421717315912247,25.3135547637939,-0.0532087571918964,1.0,14.8335084915161,0.904779016971588,0.447824150323868,177.298889160156,218.61296081543,0.199025839567184,37.6991119384766,-41.3140716552734,0.0331658311188221,-21.0659770965576,70.1947326660156,86.5514602661133,13.130744934082,358.212738037109,5.19861745834351,10.853964805603,0.671462893486023
-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%2C1-2H3,0.33200541138649,17.05810546875,0.0229355376213789,-0.348496586084366,0.11823546141386,5.15584754943848,-0.0246056411415339,3.0,3.50491809844971,0.977064490318298,0.667994558811188,521.541320800781,259.215484619141,0.701174795627594,17.9070777893066,262.325836181641,0.0423162095248699,-19.2110233306885,407.196960449219,202.384262084961,33.0386695861816,762.849731445312,25.795166015625,37.94189453125,0.287922322750092
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.222730323672295,21.9833126068115,0.100794069468975,-0.222940757870674,0.362270295619965,0.463347345590591,-0.0359999090433121,3.0,2.32415413856506,0.899205923080444,0.777269661426544,341.120056152344,97.7495727539062,0.778003990650177,44.2354583740234,243.370483398438,0.0293508507311344,-15.7992658615112,149.707229614258,42.8993186950684,12.881196975708,394.634185791016,5.6531662940979,29.3546886444092,0.301293849945068
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.313403397798538,10.5904493331909,0.0385358035564423,-0.192197054624557,0.213298976421356,4.93508768081665,-0.0345887653529644,2.0,0.965947031974792,0.96146422624588,0.686596632003784,222.497055053711,101.560844421387,0.421060681343079,12.4878311157227,120.93620300293,0.0369360111653805,-11.2087621688843,72.101921081543,32.9115943908691,11.9694061279297,311.570068359375,3.87878060340881,19.3295516967773,0.395191729068756
-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%2C1H3,0.286683857440948,26.1133117675781,0.310268461704254,-0.583629906177521,0.133995652198792,3.11185693740845,-0.0694280341267586,3.0,4.05806493759155,0.689731538295746,0.713316142559052,418.911224365234,168.36164855957,1.45216631889343,182.212249755859,250.549575805664,0.0560151673853397,-40.7732009887695,246.015197753906,98.8742294311523,32.8961868286133,405.060638427734,19.3190383911133,45.4006881713867,0.192374989390373
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.432060778141022,6.559241771698,0.454574584960938,-0.362405717372894,0.259644895792007,15.0752372741699,-0.101332977414131,0.0,10.0288095474243,0.545425415039062,0.567939221858978,182.151016235352,138.571716308594,0.476378351449966,145.792404174805,43.5792961120605,0.0658842772245407,-32.4997901916504,58.4199714660645,44.4430999755859,21.1305847167969,174.930328369141,6.77705907821655,16.164758682251,0.429665774106979
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.353047072887421,12.6648979187012,0.176053941249847,-0.527900636196136,0.0829052925109863,2.69765901565552,-0.0599679388105869,4.0,1.4708958864212,0.823946058750153,0.646952927112579,314.624908447266,171.693176269531,0.967369198799133,85.6182174682617,142.931732177734,0.0633734911680222,-29.1634922027588,153.007781982422,83.4974975585938,30.819673538208,400.699859619141,14.9881649017334,34.8551025390625,0.201304972171783
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.336249619722366,7.38203477859497,0.559898257255554,-0.301098048686981,0.307224780321121,8.88195610046387,-0.096130184829235,3.0,12.656964302063,0.440101772546768,0.663750410079956,207.881088256836,105.310569763184,0.594361841678619,175.355453491211,102.570510864258,0.0989134535193443,-30.1071701049805,65.1066207885742,32.9823913574219,30.9788684844971,137.836196899414,9.7023229598999,9.5579652786255,0.363919317722321
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.2035903185606,12.55006980896,0.0,-0.0855341702699661,0.107013434171677,1.30201923847198,-0.0222538411617279,1.0,2.22294759750366,1.0,0.796409666538239,271.244842529297,69.3397216796875,0.334594696760178,0.0,201.905120849609,0.0263627637177706,-7.57931470870972,92.3818054199219,23.616039276123,8.97875022888184,340.584564208984,3.05802392959595,18.4699306488037,0.387785345315933
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.603282511234283,11.9388628005981,0.0,-0.632420659065247,0.265073329210281,8.90415668487549,-0.0606106445193291,0.0,0.0,1.0,0.396717488765717,272.797058105469,414.838500976562,0.415878683328629,0.0,-142.041442871094,0.02630346827209,-41.678035736084,187.5849609375,285.257720947266,18.0872001647949,687.635559082031,12.4374027252197,41.5411376953125,0.124397866427898
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.494939833879471,8.04203510284424,0.620299577713013,-0.697156488895416,0.195751592516899,6.55263566970825,-0.129067793488503,5.0,5.97143983840942,0.37970045208931,0.505060195922852,186.95849609375,183.212249755859,0.711411714553833,229.616744995117,3.7462592124939,0.0850258320569992,-47.7771224975586,69.2065658569336,67.8198089599609,31.4740772247314,140.554000854492,11.650782585144,15.1219654083252,0.237448588013649
-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,0.436434596776962,10.6616563796997,0.306047827005386,-0.566440463066101,0.167824178934097,7.45724153518677,-0.0786268636584282,2.0,6.39312219619751,0.693952143192291,0.563565373420715,247.348587036133,191.55094909668,0.731441140174866,134.324249267578,55.7976379394531,0.0527790412306786,-34.5092926025391,108.561180114746,84.0716171264648,23.1646957397461,304.575286865234,10.166974067688,32.3803443908691,0.277091830968857
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,8.47524166107178,,,,,,1.0,,,,,,,,,,,,,,,,14.4047584533691,
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.432751148939133,7.08403491973877,0.317950278520584,-0.357760101556778,0.281978189945221,13.6308660507202,-0.0985294356942177,3.0,0.319242000579834,0.682049751281738,0.56724888086319,152.969650268555,116.699729919434,0.468950837850571,85.7414474487305,36.2699165344238,0.0479131415486336,-26.5703716278076,41.2512283325195,31.4703426361084,12.9207067489624,183.927917480469,3.48431897163391,11.7579650878906,0.404590845108032
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.197400376200676,34.0557250976562,0.0700652450323105,-0.211877673864365,0.25693279504776,5.01258563995361,-0.0222997553646564,4.0,0.622775793075562,0.929934740066528,0.802599608898163,511.993682861328,125.925491333008,0.86146205663681,44.6959609985352,386.068206787109,0.0262646768242121,-14.2254409790039,326.610595703125,80.3302841186523,16.7547397613525,593.223205566406,10.6881704330444,35.5742721557617,0.24514028429985
-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%2C1-2H3,0.297824412584305,20.0033111572266,0.155548423528671,-0.463853865861893,0.0797325149178505,3.42027568817139,-0.0548083670437336,2.0,1.57158720493317,0.844451546669006,0.702175617218018,385.383331298828,163.458480834961,1.09362053871155,85.3714828491211,221.924850463867,0.0502053536474705,-30.0811214447021,211.51448059082,89.7128448486328,27.5547962188721,463.470336914062,15.1232242584229,39.1126861572266,0.222817689180374
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.106540583074093,15.0344839096069,0.0617401488125324,-0.051922183483839,0.123332180082798,16.9539222717285,-0.0249828547239304,1.0,0.0,0.938259840011597,0.893459439277649,316.100494384766,37.6934089660645,0.435424357652664,21.8432884216309,278.407104492188,0.0312098432332277,-8.83878135681152,111.834434509277,13.3356990814209,11.0418529510498,331.950622558594,3.90654015541077,17.603515625,0.77616161108017
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.201651781797409,8.74565601348877,0.0,-0.0547199286520481,0.196872562170029,9.1530818939209,-0.0157188531011343,0.0,6.17570829391479,1.0,0.798348248004913,211.287689208984,53.3683624267578,0.216638594865799,0.0,157.919326782227,0.028104156255722,-4.16008949279785,55.9185638427734,14.1242589950562,7.43793439865112,264.656036376953,1.96849429607391,12.3743438720703,0.368415772914886
-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%29,0.367988616228104,32.564380645752,0.315488129854202,-0.925823867321014,0.103899396955967,3.55276966094971,-0.0731776356697083,5.0,0.431309461593628,0.684511840343475,0.632011413574219,429.862487792969,250.28742980957,1.59007966518402,214.579223632812,179.575057983398,0.0470262803137302,-49.7717590332031,292.370941162109,170.232971191406,31.984920501709,465.570678710938,21.7545413970947,64.4416198730469,0.155744194984436
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.327361315488815,14.9632768630981,0.289379835128784,-0.408757984638214,0.189249560236931,8.81184387207031,-0.0815185755491257,4.0,0.428518325090408,0.710620164871216,0.672638714313507,241.678009033203,117.620391845703,0.839886844158173,103.973709106445,124.0576171875,0.0459810271859169,-29.289493560791,86.8345260620117,42.2608184814453,16.5209102630615,255.324691772461,5.93593645095825,21.8407230377197,0.315409749746323
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.216416105628014,19.1368980407715,0.0630298927426338,-0.225703448057175,0.101118057966232,5.02638864517212,-0.0324533060193062,0.0,0.629645228385925,0.936970114707947,0.783583879470825,359.712341308594,99.3480606079102,0.817210853099823,28.9345264434814,260.3642578125,0.0419566668570042,-14.8980274200439,165.129684448242,45.6067581176758,19.2606449127197,430.125854492188,8.84179878234863,30.2991027832031,0.331758260726929
-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,0.533232390880585,11.0948629379272,0.0,-0.410547584295273,0.17430254817009,7.03418159484863,-0.040566761046648,0.0,1.77603185176849,1.0,0.466767638921738,238.381790161133,272.325836181641,0.35937488079071,0.0,-33.9440498352051,0.0299597308039665,-20.7177543640137,121.74340057373,139.078887939453,15.3006639480591,510.707641601562,7.8141655921936,36.8651351928711,0.164554670453072
-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%2C1H3,0.328831672668457,20.2941055297852,0.380537271499634,-0.872334718704224,0.0891048386693001,2.27150559425354,-0.0972247421741486,8.0,0.0504400841891766,0.619462728500366,0.671168327331543,436.275512695312,213.748474121094,1.7804958820343,247.358367919922,222.527053833008,0.0592395924031734,-63.1984176635742,283.589569091797,138.941635131836,38.5071563720703,402.665649414062,25.0305767059326,32.9958953857422,0.148254826664925
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.115690551698208,8.74565601348877,0.115690551698208,-0.0603108443319798,0.263350993394852,8.44452953338623,-0.0303155109286308,2.0,6.19871854782104,0.884309470653534,0.884309470653534,214.095748901367,28.0092620849609,0.461000919342041,28.0092620849609,186.086486816406,0.052670419216156,-7.33953714370728,51.8336524963379,6.78118228912354,12.7517719268799,214.095748901367,3.08726787567139,11.0543441772461,0.515679061412811
-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%29,0.385846018791199,19.1368980407715,0.374359518289566,-0.820206642150879,0.129555895924568,5.22574806213379,-0.0819964036345482,6.0,1.63789188861847,0.625640511512756,0.614153981208801,311.189544677734,195.506729125977,1.30552911758423,189.686569213867,115.682807922363,0.0732774510979652,-41.5472717285156,157.678588867188,99.0625381469727,37.1294097900391,317.009704589844,18.8133335113525,34.1031036376953,0.153296291828156
-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,0.602276384830475,11.6644487380981,0.0384865365922451,-0.606067836284637,0.125786408782005,7.13542079925537,-0.0651031211018562,0.0,0.78325092792511,0.961513459682465,0.397723585367203,241.034439086914,365.000610351562,0.400227338075638,23.3241901397705,-123.966178894043,0.0286235734820366,-39.454776763916,146.075317382812,221.203170776367,17.3468894958496,582.710876464844,10.5128231048584,33.6535491943359,0.305923640727997
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.304389595985413,15.8296909332275,0.197500258684158,-0.315008610486984,0.225514903664589,9.25031566619873,-0.0576993450522423,3.0,0.758858919143677,0.802499711513519,0.695610404014587,295.458282470703,129.288497924805,0.719877660274506,83.8876037597656,166.169784545898,0.0417061299085617,-24.5076103210449,125.49494934082,54.9148750305176,17.7145442962646,340.859191894531,7.52419519424438,24.1323089599609,0.323197364807129
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.267713010311127,18.8825187683105,0.288517981767654,-0.317617058753967,0.218680948019028,8.18832302093506,-0.0733679309487343,3.0,0.825266480445862,0.711482048034668,0.732286989688873,275.467742919922,100.706825256348,0.868791699409485,108.533126831055,174.76091003418,0.0420996844768524,-27.5991497039795,103.623954772949,37.8833465576172,15.8368301391602,267.641448974609,5.95741271972656,29.8794803619385,0.279419660568237
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.352258801460266,11.6196556091309,0.297903448343277,-0.276034027338028,0.340491086244583,7.11457538604736,-0.0609642378985882,1.0,12.1642713546753,0.702096581459045,0.647741198539734,233.105026245117,126.768676757812,0.507577419281006,107.207618713379,106.336349487305,0.054149754345417,-21.9394264221191,83.8883743286133,45.6207160949707,19.4870738983154,252.666091918945,7.01288557052612,22.7783432006836,0.354353904724121
-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%29,0.365131705999374,15.5316905975342,0.148154124617577,-0.395167529582977,0.202459469437599,13.2120304107666,-0.0472221560776234,2.0,4.87295389175415,0.851845860481262,0.634868264198303,344.114807128906,197.910705566406,0.68709272146225,80.3033142089844,146.204116821289,0.0397311002016068,-25.5956134796143,186.518997192383,107.272644042969,21.535270690918,461.722198486328,11.6726655960083,35.2103080749512,0.321722656488419
-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%29,0.345786333084106,23.6245193481445,0.15827414393425,-0.608158946037292,0.0970291495323181,0.571549355983734,-0.0595134496688843,6.0,0.0366172306239605,0.841725885868073,0.654213666915894,320.783050537109,169.550704956055,1.1506119966507,77.6071548461914,151.232345581055,0.0326527245342731,-29.181453704834,157.290756225586,83.1364364624023,16.0107326507568,412.726593017578,7.85060262680054,35.9554824829102,0.154014647006989
-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%29,0.459592163562775,15.9944839477539,0.0571563951671124,-0.627841949462891,0.104883171617985,0.441576570272446,-0.0565062910318375,3.0,2.37359595298767,0.942843616008759,0.540407836437225,243.382522583008,206.985717773438,0.738242983818054,25.7414245605469,36.3968086242676,0.0482046045362949,-25.4486389160156,109.611755371094,93.2197875976562,21.7098236083984,424.626800537109,9.77741527557373,32.7455177307129,0.20823435485363
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.729118406772614,11.0220346450806,0.0851185470819473,-0.878949165344238,0.143301486968994,2.90196347236633,-0.0824280008673668,0.0,0.253234624862671,0.914881467819214,0.270881623029709,112.745277404785,303.470794677734,0.326546669006348,35.4277076721191,-190.725494384766,0.0270664785057306,-34.3078575134277,46.9263954162598,126.309410095215,11.2655029296875,380.788360595703,4.68888330459595,19.131965637207,0.167047291994095
-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%29,0.54423326253891,64.9298629760742,0.086185336112976,-2.06867837905884,0.077561654150486,0.0,-0.0608682334423065,11.0,0.0467840880155563,0.913814663887024,0.455766707658768,583.785949707031,697.101684570312,1.73240911960602,110.393730163574,-113.315742492676,0.0304078869521618,-77.9653625488281,747.76416015625,892.908874511719,38.9490852355957,1170.49389648438,49.8894004821777,108.576133728027,0.0760462805628777
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.665242314338684,8.46603488922119,0.0,-0.298972636461258,0.173232227563858,21.4370918273926,-0.0988162085413933,0.0,0.0,1.0,0.334757685661316,97.2340927124023,193.227020263672,0.150446519255638,0.0,-95.992935180664,0.0170025993138552,-28.7022666931152,28.2427234649658,56.1249389648438,4.93859386444092,290.461120605469,1.43446946144104,16.8939647674561,0.3819200694561
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.291933476924896,11.9816560745239,0.0,-0.168391302227974,0.170945376157761,0.854462385177612,-0.0378645360469818,2.0,0.542976200580597,1.0,0.708066523075104,245.111541748047,101.05867767334,0.408422619104385,0.0,144.052856445312,0.0288972090929747,-13.1075754165649,84.8503189086914,34.9835052490234,10.0033531188965,346.170227050781,3.46286296844482,18.3783435821533,0.254487782716751
-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,0.471552580595016,7.58844900131226,0.114527620375156,-0.448614180088043,0.152903541922569,6.19711112976074,-0.0693903937935829,2.0,0.855932593345642,0.885472357273102,0.528447449207306,180.064697265625,160.678192138672,0.502741396427155,39.024471282959,19.3865146636963,0.0502063147723675,-23.6442832946777,61.3557662963867,54.7499504089355,17.1074447631836,301.718414306641,5.82923984527588,20.1315517425537,0.317841172218323
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.407641172409058,4.48262119293213,0.182715907692909,-0.116575188934803,0.329684108495712,42.8963813781738,-0.0552340820431709,0.0,9.8094720840454,0.817284107208252,0.592358827590942,184.694290161133,127.100326538086,0.169399827718735,56.9698371887207,57.5939674377441,0.0413756333291531,-17.2216892242432,57.5866889953613,39.6291999816895,12.9007005691528,254.824783325195,4.02236890792847,6.07737922668457,0.752966582775116
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.325116664171219,12.7768630981445,0.160178110003471,-0.208119839429855,0.322690218687057,18.9945125579834,-0.0481550022959709,2.0,1.88756012916565,0.839821875095367,0.674883306026459,226.990219116211,109.349716186523,0.432019084692001,53.8742980957031,117.640495300293,0.0323790870606899,-16.1964511871338,76.3458709716797,36.7786750793457,10.8903799057007,282.465637207031,3.66286969184875,18.4631366729736,0.437356561422348
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.545016586780548,34.9157600402832,0.11862675100565,-1.38672626018524,0.137503206729889,1.72197163105011,-0.0648698806762695,3.0,0.618373572826385,0.881373226642609,0.454983413219452,433.045562744141,518.737670898438,1.15764808654785,112.906951904297,-85.6920852661133,0.0284434668719769,-61.7420654296875,412.16552734375,493.725799560547,27.0720138549805,838.876281738281,25.7666893005371,66.5182418823242,0.121905036270618
-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%2C1-6H2,0.636970698833466,33.1041069030762,0.0326427482068539,-1.32245934009552,0.21916376054287,0.0682617425918579,-0.11096452921629,4.0,0.386347621679306,0.967357277870178,0.363029301166534,228.324401855469,400.61767578125,0.753710508346558,20.5303974151611,-172.293273925781,0.0226532462984324,-69.7902603149414,143.602828979492,251.96533203125,14.247579574585,608.411682128906,8.96090316772461,45.759895324707,0.133162572979927
-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%2C1-3H3,0.194601610302925,63.2823486328125,0.133895710110664,-0.526320457458496,0.0968223810195923,0.807051002979279,-0.0377197340130806,6.0,0.109617605805397,0.866104304790497,0.805398404598236,788.993408203125,190.637817382812,2.17828440666199,131.168426513672,598.355590820312,0.0266198627650738,-36.9514274597168,772.922607421875,186.754760742188,26.0776500701904,848.462829589844,25.546480178833,85.6716537475586,0.11566773802042
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.340048432350159,13.9848976135254,0.0874915048480034,-0.373297423124313,0.113046564161777,5.44468784332275,-0.0373980030417442,2.0,3.45363473892212,0.912508487701416,0.659951567649841,312.358032226562,160.946441650391,0.724479794502258,41.4101181030273,151.411575317383,0.0517600849270821,-17.7006416320801,147.840438842773,76.1766662597656,24.4982795715332,431.894348144531,11.5951452255249,34.4151000976562,0.275504916906357
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.350557684898376,14.7364835739136,0.100872971117496,-0.312926322221756,0.235442072153091,13.2980766296387,-0.0575092546641827,2.0,2.68235731124878,0.899127006530762,0.649442315101624,268.620819091797,144.996856689453,0.579726576805115,41.7228469848633,123.623970031738,0.0340091325342655,-23.78684425354,111.106330871582,59.9732666015625,14.0667791366577,371.894836425781,5.81826877593994,22.3655166625977,0.438446432352066
-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%2C1-3H3,0.197708323597908,35.9406242370605,0.222843289375305,-0.321978151798248,0.133360251784325,2.32141876220703,-0.0468813553452492,3.0,3.75560712814331,0.777156710624695,0.802291691303253,475.305267333984,117.129234313965,1.30657315254211,132.020050048828,358.176025390625,0.0413544364273548,-27.7741317749023,281.587249755859,69.3913955688477,24.4997940063477,460.414428710938,14.5145235061646,60.7033767700195,0.239043235778809
-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%29,0.39369210600853,25.9757251739502,0.208495125174522,-0.758799612522125,0.139542371034622,2.81120753288269,-0.0627260506153107,5.0,1.20681536197662,0.791504859924316,0.606307923793793,368.518188476562,239.288818359375,1.1685938835144,126.724792480469,129.229370117188,0.043298676609993,-38.1253318786621,223.987930297852,145.44140625,26.3172378540039,481.082183837891,15.9958009719849,46.6262741088867,0.171673163771629
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.390579998493195,13.118483543396,0.0623008981347084,-0.38309982419014,0.15037402510643,3.0726215839386,-0.0324918106198311,2.0,1.80966019630432,0.93769907951355,0.609420001506805,265.052185058594,169.873107910156,0.597748756408691,27.0962371826172,95.1790618896484,0.0423827916383743,-14.1315097808838,115.277900695801,73.8821105957031,18.4333477020264,407.829071044922,8.01712989807129,31.3215160369873,0.226301282644272
-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%2C1H3,0.292746007442474,16.6248989105225,0.095591463148594,-0.273438453674316,0.132862970232964,12.1585178375244,-0.0378850884735584,2.0,2.9744713306427,0.904408514499664,0.707253992557526,318.36669921875,131.778091430664,0.660608291625977,43.0300025939941,186.588607788086,0.040356770157814,-17.0537757873535,143.311126708984,59.3192253112793,18.166389465332,407.114807128906,8.17750644683838,36.1751022338867,0.323779463768005
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.169517010450363,10.6616563796997,0.0873251557350159,-0.0738108232617378,0.129341155290604,22.9279670715332,-0.0354896299540997,1.0,3.45930123329163,0.912674844264984,0.830483019351959,249.444351196289,50.9162254333496,0.361607581377029,26.2290344238281,198.528121948242,0.0361311547458172,-10.6596851348877,74.9232482910156,15.2932271957397,10.8523740768433,274.131561279297,3.25962543487549,13.1763439178467,0.874144494533539
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.426865786314011,7.65244913101196,0.260252416133881,-0.197060629725456,0.53603196144104,28.3675765991211,-0.0608818046748638,0.0,25.0206451416016,0.739747583866119,0.573134243488312,210.918212890625,157.090209960938,0.26458477973938,95.7750854492188,53.8280143737793,0.0445359461009502,-22.4050159454346,77.6196823120117,57.8105163574219,16.3896026611328,272.233337402344,6.03151178359985,11.8495512008667,0.577779710292816
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.42181921005249,4.96882820129395,0.0728321745991707,-0.240486666560173,0.258305698633194,11.791298866272,-0.0681675672531128,1.0,7.28665971755981,0.92716783285141,0.57818078994751,173.252578735352,126.398643493652,0.329631209373474,21.8242511749268,46.8539428710938,0.0549146197736263,-20.4264945983887,51.9153480529785,37.8755073547363,16.4552326202393,277.826965332031,4.93083095550537,8.23117160797119,0.540284216403961
-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%29,0.272840917110443,23.7089328765869,0.104791358113289,-0.305122166872025,0.211244091391563,5.81478691101074,-0.035317774862051,3.0,1.30873835086823,0.895208656787872,0.727159082889557,402.800140380859,151.136627197266,0.813193082809448,58.0477867126465,251.663528442383,0.0308504365384579,-19.563814163208,223.125823974609,83.7201309204102,17.0891914367676,495.888977050781,9.4663314819336,33.4130668640137,0.298944383859634
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.540097057819366,7.15524196624756,0.205090448260307,-0.529533803462982,0.222205117344856,10.3384571075439,-0.0819321423768997,1.0,5.25972652435303,0.794909536838531,0.459902912378311,162.596755981445,190.949066162109,0.450908094644547,72.5088729858398,-28.3523082733154,0.0502905771136284,-28.9667682647705,57.4854049682617,67.5092468261719,17.7800235748291,281.036956787109,6.28605365753174,19.1667575836182,0.365949690341949
-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%2C1H3,0.457701236009598,13.0108633041382,0.127592235803604,-0.555842339992523,0.161840945482254,9.55692577362061,-0.0644991025328636,2.0,0.427533090114594,0.872407793998718,0.542298793792725,294.495849609375,248.555068969727,0.658579409122467,69.2890777587891,45.9407768249512,0.0350137427449226,-35.026294708252,159.926239013672,134.978057861328,19.0142440795898,473.761840820312,10.3257026672363,36.7091369628906,0.236823976039886
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.411352932453156,18.2744846343994,0.239882409572601,-0.567344605922699,0.149826481938362,5.20554733276367,-0.0685773268342018,4.0,0.150622010231018,0.760117590427399,0.588647067546844,327.881652832031,229.127227783203,0.811871588230133,133.616638183594,98.754409790039,0.0496137179434299,-38.1981811523438,182.63298034668,127.625900268555,27.6352806091309,423.392242431641,15.3930969238281,35.8255157470703,0.219285652041435
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.249161750078201,10.9320697784424,0.180598378181458,-0.12456389516592,0.421008199453354,23.3549251556396,-0.0390196107327938,1.0,14.3056344985962,0.819401621818542,0.750838220119476,265.709136962891,88.174186706543,0.375367969274521,63.9107513427734,177.534942626953,0.0376673489809036,-13.8083896636963,94.030029296875,31.2033748626709,13.3298473358154,289.972564697266,4.71721076965332,14.5099296569824,0.780284762382507
-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%29,0.573525965213776,12.0112419128418,0.191200986504555,-0.77714991569519,0.173348411917686,1.52645528316498,-0.0811360105872154,3.0,1.43376398086548,0.808799028396606,0.426474064588547,180.101119995117,242.201522827148,0.577888906002045,80.7446823120117,-62.1004028320312,0.0544358529150486,-34.2639541625977,76.0571823120117,102.282348632812,22.9884052276611,341.557983398438,9.70806407928467,24.2667579650879,0.213544145226479
-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%29,0.426429718732834,25.909725189209,0.22938959300518,-0.807413280010223,0.137058079242706,3.57636380195618,-0.0780474096536636,4.0,0.465511530637741,0.770610392093658,0.573570311069489,371.375610351562,276.104949951172,1.08601319789886,148.525299072266,95.2706604003906,0.0345903858542442,-50.5341835021973,240.45849609375,178.772598266602,22.3966026306152,498.955261230469,14.5013647079468,51.9302749633789,0.184134274721146
-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%2C1-2H3,0.39186155796051,18.3577251434326,0.104416653513908,-0.448486000299454,0.108438834547997,7.71520519256592,-0.0437280721962452,2.0,1.76318359375,0.89558333158493,0.60813844203949,373.261108398438,240.515426635742,0.696015119552612,64.088493347168,132.745666503906,0.0357099287211895,-26.8392658233643,229.098892211914,147.62272644043,21.9179153442383,549.688049316406,13.4527015686035,40.6022758483887,0.264067322015762
-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%29,0.267223477363586,41.3854179382324,0.108176693320274,-0.668084263801575,0.084744468331337,3.18877172470093,-0.0361870042979717,6.0,1.58976352214813,0.891823291778564,0.732776522636414,623.827026367188,227.492599487305,1.83201134204865,92.0929412841797,396.334442138672,0.037120159715414,-30.8067054748535,531.076232910156,193.668930053711,31.6011199951172,759.226684570312,26.9026546478271,67.6345825195312,0.150902643799782
-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%29,0.311030894517899,17.7181053161621,0.0989194214344025,-0.356339246034622,0.164105772972107,9.60439491271973,-0.0396997667849064,3.0,3.36533975601196,0.90108060836792,0.688969135284424,401.448822021484,181.23161315918,0.789332330226898,57.6384086608887,220.217208862305,0.0348439663648605,-23.1322765350342,233.916366577148,105.600105285645,20.3028964996338,525.0419921875,11.8301000595093,34.4218940734863,0.255763560533524
-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%2C1-4H3,0.488659143447876,7.15524196624756,0.102624781429768,-0.34187987446785,0.180824369192123,15.9913320541382,-0.0675965398550034,1.0,1.22832345962524,0.897375226020813,0.511340856552124,184.318542480469,176.142684936523,0.357748627662659,36.9922523498535,8.17587184906006,0.0434475392103195,-24.365930557251,66.4396896362305,63.4926071166992,15.661153793335,323.468963623047,5.64523887634277,18.3647575378418,0.43228867650032
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.447647988796234,11.3216562271118,0.116705343127251,-0.264717757701874,0.246145218610764,23.6052951812744,-0.0509778670966625,2.0,0.828280091285706,0.883294641971588,0.552352011203766,221.724548339844,179.694381713867,0.326634734869003,46.8477325439453,42.0301666259766,0.0207527745515108,-20.4634799957275,89.0044250488281,72.1327209472656,8.33055686950684,354.571197509766,3.34404301643372,16.1783447265625,0.503872752189636
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.209813386201859,13.5516910552979,0.0446206033229828,-0.134862616658211,0.193095520138741,7.37577676773071,-0.0208287052810192,1.0,3.11831784248352,0.955379366874695,0.790186583995819,277.998596191406,73.8152542114258,0.507911503314972,15.698145866394,204.183334350586,0.0335096679627895,-7.32782697677612,97.8037490844727,25.9692268371582,11.7891645431519,336.115692138672,4.14759111404419,25.6083087921143,0.469850182533264
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.321297466754913,7.21924209594727,0.269797414541245,-0.309116214513779,0.196890890598297,16.4829616546631,-0.0819663405418396,4.0,8.46734428405762,0.730202555656433,0.678702533245087,216.196228027344,102.347198486328,0.652971088886261,85.9421920776367,113.849029541016,0.09063059091568,-26.1098384857178,68.8678894042969,32.6020278930664,28.8697776794434,232.601226806641,9.1962776184082,11.9207582473755,0.288775503635406
-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%2C7H2,0.467419594526291,11.0948629379272,0.0,-0.325609862804413,0.181909739971161,8.14869785308838,-0.0381616204977036,0.0,1.13272154331207,1.0,0.532580375671387,240.112518310547,210.734939575195,0.371001601219177,0.0,29.3775806427002,0.0312545485794544,-17.2050685882568,108.254112243652,95.0093078613281,14.0910329818726,450.847442626953,6.35290622711182,31.5851364135742,0.181901723146439
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.84728217124939,1.67999994754791,0.152717858552933,-0.317527711391449,1.0,23.1472549438477,-0.0793819278478622,0.0,73.3382568359375,0.84728217124939,0.152717858552933,73.3382568359375,406.88232421875,0.0572325848042965,73.3382568359375,-333.544067382812,0.0572325848042965,-38.1208343505859,35.2185401916504,195.393264770508,27.4842662811279,406.88232421875,13.1985101699829,10.4799995422363,0.25
-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%29,0.445365279912949,26.275276184082,0.239817723631859,-0.859708070755005,0.232512667775154,0.80312305688858,-0.0625443980097771,6.0,0.555045068264008,0.76018226146698,0.554634690284729,321.401214599609,258.081451416016,1.07063567638397,138.97021484375,63.3197402954102,0.0445764698088169,-36.2433967590332,186.246429443359,149.553726196289,25.8312911987305,440.512451171875,14.9687852859497,29.6367225646973,0.162312388420105
-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%2C1-3H3,0.324217230081558,21.8845195770264,0.00666415318846703,-0.330762892961502,0.0844603478908539,1.21554636955261,-0.0194225367158651,3.0,0.889814913272858,0.993335843086243,0.675782799720764,447.996459960938,214.933212280273,0.689426243305206,4.41786479949951,233.063232421875,0.0340520814061165,-12.8757762908936,296.990142822266,142.485595703125,22.5741329193115,658.511779785156,14.9650621414185,41.0354804992676,0.275143414735794
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.612014055252075,9.0712423324585,0.0,-0.398064374923706,0.202244848012924,8.69408702850342,-0.0620911046862602,0.0,0.680555105209351,1.0,0.387985974550247,153.238540649414,241.720443725586,0.252352684736252,0.0,-88.4818954467773,0.019093532115221,-24.5234394073486,60.5229415893555,95.4696578979492,7.54116201400757,394.958984375,2.97844982147217,21.7287578582764,0.194819450378418
-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%2C1-3H3,0.335483908653259,23.6173477172852,0.260251313447952,-0.583496570587158,0.1252251714468,7.20196199417114,-0.0614081621170044,3.0,4.54041910171509,0.739748656749725,0.664516091346741,400.570556640625,202.229827880859,1.15577185153961,156.879608154297,198.340744018555,0.0491517223417759,-37.0168647766113,241.464096069336,121.904228210449,29.6286792755127,445.920806884766,17.860179901123,40.3886528015137,0.224789306521416
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.36253747344017,7.80203485488892,0.138322576880455,-0.196223005652428,0.18534879386425,32.1798858642578,-0.089519277215004,1.0,4.80307102203369,0.861677408218384,0.637462496757507,216.554992675781,123.159088134766,0.34502586722374,46.9901275634766,93.3959045410156,0.0430130176246166,-30.4109573364258,73.566780090332,41.8388748168945,14.6121282577515,292.723937988281,4.96394538879395,11.595965385437,0.684822261333466
-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,,132.105041503906,,,,,,27.0,,,,,,,,,,,,,,,,196.496963500977,
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.883693516254425,3.19320702552795,0.042812891304493,-0.543065905570984,0.500237584114075,15.020359992981,-0.108782470226288,0.0,0.283172369003296,0.957187116146088,0.116306483745575,39.3851318359375,299.247161865234,0.0714751034975052,14.4978284835815,-259.862030029297,0.0158782359212637,-36.8372573852539,13.3370780944824,101.334762573242,5.3768835067749,324.134490966797,1.82078647613525,15.0867929458618,0.225695297122002
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.318513929843903,11.3928632736206,0.061076570302248,-0.151305109262466,0.215010657906532,8.60735321044922,-0.0412551201879978,0.0,3.86287760734558,0.938923418521881,0.681486070156097,210.677688598633,98.4668426513672,0.323729395866394,18.8814868927002,112.21085357666,0.0258414056152105,-12.753794670105,65.1298522949219,30.4404850006104,7.98872900009155,290.263031005859,2.46967196464539,15.7451372146606,0.455862015485764
-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%2C1-2H3,0.294038087129593,25.6889324188232,0.00548075651749969,-0.358183801174164,0.0705091059207916,0.758855819702148,-0.0275873858481646,3.0,0.636398434638977,0.994519233703613,0.705961883068085,432.480712890625,180.131256103516,0.859970569610596,3.357577085495,252.349456787109,0.0334787368774414,-16.9003639221191,264.94287109375,110.350563049316,20.5094738006592,609.25439453125,12.5643491744995,44.271068572998,0.22601293027401
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.352258801460266,11.6196556091309,0.297903448343277,-0.276034027338028,0.340491086244583,7.11457538604736,-0.0609642378985882,1.0,12.1642713546753,0.702096581459045,0.647741198539734,233.105026245117,126.768676757812,0.507577419281006,107.207618713379,106.336349487305,0.054149754345417,-21.9394264221191,83.8883743286133,45.6207160949707,19.4870738983154,252.666091918945,7.01288557052612,22.7783432006836,0.354353904724121
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.827609181404114,3.19320702552795,0.145253390073776,-0.813408017158508,0.221260190010071,10.1861610412598,-0.120421901345253,0.0,6.26525259017944,0.854746580123901,0.172390818595886,66.9666137695312,321.491516113281,0.16943271458149,56.424861907959,-254.524887084961,0.0285115260630846,-46.778865814209,26.0137252807617,124.885986328125,11.0755338668823,332.033264160156,4.30238103866577,22.9287929534912,0.362385421991348
-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,0.480871766805649,13.118483543396,0.0,-0.359364986419678,0.0842571407556534,1.12740218639374,-0.0216154493391514,0.0,1.52656733989716,1.0,0.519128203392029,284.268310546875,263.319549560547,0.38795480132103,0.0,20.9487609863281,0.0322993583977222,-11.8363580703735,155.661880493164,144.19059753418,17.6867370605469,547.587890625,9.68504333496094,43.2015151977539,0.0818469971418381
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.348384469747543,19.2964839935303,0.0,-0.223192691802979,0.124115839600563,0.0379451662302017,-0.030463820323348,1.0,14.9885787963867,1.0,0.651615560054779,356.528472900391,190.616973876953,0.417457848787308,0.0,165.911514282227,0.0312671847641468,-16.6681423187256,195.072937011719,104.295211791992,17.1076984405518,547.145446777344,9.36040019989014,27.3635158538818,0.214725717902184
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.246757090091705,11.0948629379272,0.097794532775879,-0.207009822130203,0.148024991154671,5.34877014160156,-0.0385053381323814,1.0,3.56278228759766,0.902205467224121,0.753242909908295,253.164627075195,82.9349517822266,0.631911635398865,32.8687019348145,170.229675292969,0.0545318499207497,-12.9416275024414,85.0885238647461,27.8744029998779,18.3281307220459,303.230865478516,6.16007709503174,20.2231369018555,0.413690388202667
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.290840983390808,30.0413818359375,0.0,-0.240502581000328,0.0543557703495026,1.61977887153625,-0.0230479743331671,1.0,1.0930370092392,1.0,0.709159016609192,489.419250488281,200.721115112305,0.586418569087982,0.0,288.698150634766,0.0207361131906509,-15.9063386917114,337.768005371094,138.525741577148,14.3108291625977,690.140380859375,9.87648105621338,41.4586181640625,0.200716927647591
-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%29,0.507664799690247,32.0613136291504,0.225042894482613,-1.25761079788208,0.120577126741409,3.0769681930542,-0.0843765884637833,9.0,0.0727304071187973,0.774957120418549,0.492335170507431,368.567565917969,380.043518066406,1.21963548660278,168.469604492188,-11.4759511947632,0.0506342500448227,-63.1652488708496,275.913757324219,284.504791259766,37.9053611755371,580.141479492188,28.376371383667,55.9626884460449,0.11506275087595
-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%2C1-4H3,0.388541042804718,40.1185874938965,0.171247437596321,-1.03756940364838,0.111287288367748,2.39669132232666,-0.0520978532731533,8.0,0.2729871571064,0.82875257730484,0.611458957195282,519.059448242188,329.827392578125,1.6328547000885,145.369705200195,189.232070922852,0.039630051702261,-44.2251815795898,440.622772216797,279.986145019531,33.641429901123,703.517150878906,28.5577697753906,58.1574096679688,0.141917109489441
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.285243034362793,13.2812767028809,0.0,-0.136301383376122,0.208365708589554,10.8284378051758,-0.0319415740668774,0.0,0.668387711048126,1.0,0.714756965637207,269.149871826172,107.411514282227,0.341541588306427,0.0,161.738357543945,0.0218971818685532,-12.0279626846313,101.351440429688,40.4470252990723,8.24563312530518,376.561370849609,3.10498690605164,20.5987224578857,0.265893131494522
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.709831357002258,7.29562091827393,0.0336143039166927,-0.690738379955292,0.135009005665779,5.12202215194702,-0.096609227359295,0.0,0.632631838321686,0.96638572216034,0.290168613195419,124.885704040527,305.50439453125,0.282363682985306,14.4672632217407,-180.618698120117,0.0230124220252037,-41.5796585083008,53.7495727539062,131.486068725586,9.90431880950928,415.9228515625,4.26272106170654,26.0223789215088,0.354042232036591
-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%2C1-6H2,0.619526088237762,38.324104309082,0.0628176778554916,-1.17644727230072,0.239105775952339,0.836227655410767,-0.0910608619451523,4.0,2.10750961303711,0.937182307243347,0.380473911762238,258.821838378906,421.439880371094,0.722499847412109,42.7324600219727,-162.618026733398,0.0261111222207546,-61.9452171325684,176.066589355469,286.689392089844,17.7623977661133,637.529235839844,12.0830783843994,50.9798965454102,0.148298472166061
-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%29,0.307574391365051,15.6252765655518,0.189140990376472,-0.362215399742126,0.185866251587868,11.7336492538452,-0.0673612132668495,4.0,3.86503767967224,0.810859024524689,0.692425608634949,248.655853271484,110.452537536621,0.815435945987701,67.922119140625,138.203308105469,0.0562052540481091,-24.189977645874,89.2944030761719,39.6644325256348,20.1837768554688,291.186279296875,7.24816370010376,23.1367225646973,0.296838998794556
-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%2C1-2H3,0.209900110960007,31.5677967071533,0.167091980576515,-0.267790973186493,0.164839565753937,9.9526720046997,-0.0496292039752007,2.0,3.00843572616577,0.832908034324646,0.790099859237671,421.206481933594,111.898872375488,1.0080109834671,89.0776290893555,309.3076171875,0.0308459065854549,-26.4575958251953,224.547439575195,59.6538887023926,16.4441184997559,444.027740478516,8.76644802093506,53.7142028808594,0.307637065649033
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.26639387011528,9.61207008361816,0.120398513972759,-0.213674604892731,0.154730126261711,7.97252988815308,-0.042376447468996,2.0,3.17649531364441,0.87960147857666,0.733606100082397,244.780792236328,88.887077331543,0.588425695896149,40.1731147766113,155.893707275391,0.0537040792405605,-14.1396589279175,81.6754837036133,29.6587619781494,17.9193248748779,293.494750976562,5.97910308837891,21.1879291534424,0.377007991075516
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.182889580726624,12.5776557922363,0.182889580726624,-0.13752119243145,0.093886747956276,11.4912214279175,-0.0687605962157249,2.0,0.283450722694397,0.817110419273376,0.817110419273376,203.961395263672,45.6516189575195,0.614414393901825,45.6516189575195,158.309768676758,0.0484885014593601,-17.163537979126,50.9114151000977,11.3952379226685,12.1033611297607,203.961395263672,3.02115654945374,13.978343963623,0.5
-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%29,0.385465443134308,15.6414842605591,0.257242530584335,-0.443079560995102,0.190622225403786,10.1707630157471,-0.0585377141833305,2.0,5.39348411560059,0.742757439613342,0.614534556865692,297.726501464844,186.748306274414,0.706386804580688,124.62752532959,110.978210449219,0.0444400645792484,-28.3600482940674,144.240997314453,90.4748458862305,21.5300903320312,359.847290039062,10.4307870864868,35.1005172729492,0.302912414073944
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.338604807853699,10.3636560440063,0.0,-0.179927855730057,0.119887880980968,0.801115274429321,-0.0300070662051439,1.0,1.89099407196045,1.0,0.661395192146301,217.106735229492,111.148948669434,0.351452231407166,0.0,105.957778930664,0.0340115241706371,-9.84998989105225,71.2665176391602,36.4852752685547,11.164475440979,328.255676269531,3.66480255126953,20.656343460083,0.254208505153656
-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%29,0.522581934928894,13.9892416000366,0.28839099407196,-0.857251584529877,0.209901332855225,7.44848299026489,-0.093597561120987,5.0,1.41923952102661,0.71160900592804,0.477418094873428,219.304992675781,240.051284790039,0.783164143562317,132.474212646484,-20.7462844848633,0.0559378191828728,-42.99462890625,100.739128112793,110.269058227539,25.6953868865967,326.882049560547,11.803337097168,26.490758895874,0.211434304714203
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.160219207406044,25.3984832763672,0.0168326441198587,-0.123329132795334,0.157511442899704,0.749266088008881,-0.00660373084247112,3.0,0.0,0.983167350292206,0.839780807495117,335.019104003906,63.9172744750977,0.64642333984375,6.71515417098999,271.101837158203,0.0341254360973835,-2.63446855545044,133.651321411133,25.4989261627197,13.6138782501221,392.221221923828,5.43107128143311,28.3915157318115,0.326152205467224
-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%29,0.547285318374634,15.0844488143921,0.181334882974625,-0.81769722700119,0.157428368926048,4.99684524536133,-0.075072705745697,4.0,1.21792387962341,0.818665146827698,0.452714681625366,213.067794799805,257.576965332031,0.676399528980255,85.3443069458008,-44.5091781616211,0.0393280684947968,-35.332576751709,100.279235839844,121.227249145508,18.5095481872559,385.300445556641,8.71142196655273,29.2555503845215,0.233011990785599
-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%2C17H2,0.379332363605499,18.6121044158936,0.110955186188221,-0.575011551380157,0.194654867053032,1.66423320770264,-0.0436667203903198,3.0,1.17535352706909,0.88904482126236,0.620667636394501,348.232788085938,212.828842163086,0.94083994626999,62.2526969909668,135.403945922852,0.0455850437283516,-24.4997215270996,195.38005065918,119.410095214844,25.5760173797607,498.808929443359,14.3497219085693,40.865894317627,0.202907934784889
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.44476717710495,10.8244485855103,0.0300277099013329,-0.345402747392654,0.201315388083458,4.63512086868286,-0.0517691858112812,0.0,0.493825614452362,0.96997231245041,0.55523282289505,192.206665039062,153.966430664062,0.431189507246017,10.3947858810425,38.2402267456055,0.0333363898098469,-17.9211006164551,66.5367736816406,53.2990379333496,11.5401611328125,335.7783203125,3.99489331245422,20.4935512542725,0.445908278226852
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.437378704547882,10.4734487533569,0.140984401106834,-0.261921614408493,0.205658629536629,16.2666702270508,-0.0532479882240295,1.0,1.55224478244781,0.859015583992004,0.562621295452118,188.467742919922,146.513793945312,0.336922377347946,47.2271690368652,41.9539489746094,0.0297102313488722,-17.8370933532715,63.1332130432129,49.0794143676758,9.95237922668457,287.754364013672,3.33386325836182,20.5465507507324,0.344434589147568
-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%29,0.593055725097656,54.0569686889648,0.243016123771667,-3.08579730987549,0.0571013428270817,1.11208784580231,-0.105778746306896,20.0,0.0,0.756983876228333,0.406944274902344,490.577880859375,714.938232421875,2.11741924285889,292.959838867188,-224.360336303711,0.0469569712877274,-127.51798248291,591.399536132812,861.869567871094,56.6073837280273,912.556274414062,68.2411117553711,101.751029968262,0.0580011978745461
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.437513679265976,5.99282789230347,0.22159107029438,-0.296627998352051,0.278585582971573,15.9924993515015,-0.0869913399219513,2.0,9.90991687774658,0.778408944606781,0.562486350536346,148.402557373047,115.430625915527,0.381357669830322,58.463077545166,32.9719314575195,0.0781132876873016,-22.9512004852295,39.1535186767578,30.4544277191162,20.6088771820068,205.370101928711,5.43730545043945,9.52717208862305,0.418331414461136
-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%29,0.292895019054413,53.4906578063965,0.103828087449074,-1.03094220161438,0.0746941119432449,2.21145486831665,-0.0399404726922512,9.0,0.0,0.896171927452087,0.707104980945587,611.691833496094,253.373260498047,2.4888927936554,89.8180541992188,358.318542480469,0.0327334813773632,-34.5511054992676,529.153198242188,219.184356689453,28.3165912628174,775.247009277344,24.4956932067871,93.5513381958008,0.0998104065656662
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.527220487594604,14.8576555252075,0.0771510973572731,-0.535586535930634,0.231196448206902,3.87444591522217,-0.068586178123951,1.0,3.82444953918457,0.922848880290985,0.472779512405396,223.062561035156,248.748413085938,0.480281680822372,36.4007339477539,-25.6858501434326,0.0355758555233479,-32.3597145080566,105.243370056152,117.362236022949,16.7850799560547,435.410247802734,7.91938495635986,25.160343170166,0.29363676905632
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.482072830200195,7.17562103271484,0.43804070353508,-0.468877822160721,0.356762915849686,13.3748598098755,-0.106661461293697,4.0,14.5519676208496,0.561959266662598,0.517927169799805,178.674575805664,166.305541992188,0.503750801086426,151.115341186523,12.3690395355225,0.0730818659067154,-36.796085357666,61.6391792297363,57.3721046447754,25.2117900848389,193.864791870117,8.69756698608398,12.9863786697388,0.356599539518356
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.138475462794304,16.9228973388672,0.0,-0.0729067549109459,0.0853937044739723,0.10936576128006,-0.0169452726840973,1.0,1.51315593719482,1.0,0.861524522304535,310.253448486328,49.8679809570312,0.453589081764221,0.0,260.385467529297,0.02741370908916,-6.10235595703125,111.728912353516,17.9585285186768,9.87226390838623,360.121429443359,3.55521368980408,24.6571025848389,0.309441804885864
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.330834060907364,31.0365180969238,0.095862790942192,-0.331963688135147,0.218497395515442,20.0262603759766,-0.0463345050811768,2.0,0.38517290353775,0.904137194156647,0.669165968894958,514.065002441406,254.152526855469,0.671450793743134,73.6434783935547,259.912506103516,0.0225908234715462,-35.5949783325195,394.913757324219,195.244430541992,17.3546676635742,694.574035644531,13.3321599960327,37.5894813537598,0.320509254932404
-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%2C1-2H3,0.227620288729668,21.756519317627,0.0856020972132683,-0.319540560245514,0.0884008780121803,4.73153591156006,-0.0338082909584045,1.0,2.62247085571289,0.914397895336151,0.772379696369171,445.721221923828,131.354034423828,1.08429110050201,49.398853302002,314.3671875,0.0509343855082989,-19.5099277496338,257.214691162109,75.8011627197266,29.392972946167,527.676391601562,16.9619579315186,42.1994819641113,0.248343825340271
-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%2C1H3,0.390293926000595,13.2812767028809,0.156905353069305,-0.498445242643356,0.153319329023361,3.74909734725952,-0.0576277747750282,3.0,1.06559264659882,0.843094646930695,0.609706044197083,292.642150878906,187.330352783203,0.778656959533691,75.3102493286133,105.311790466309,0.0383001603186131,-27.6597461700439,140.460174560547,89.9134140014648,18.3830242156982,404.662231445312,8.82334518432617,36.4387245178223,0.236165687441826
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.613397419452667,9.58565616607666,0.0,-0.400785267353058,0.11203046143055,14.2301387786865,-0.0554409734904766,0.0,0.570759534835815,1.0,0.386602580547333,166.204513549805,263.705993652344,0.252600699663162,0.0,-97.5014877319336,0.0247192140668631,-23.8346576690674,71.4530715942383,113.369987487793,10.6270503997803,429.910522460938,4.56868076324463,30.8143444061279,0.199553295969963
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.285280227661133,17.1496906280518,0.120550058782101,-0.179875552654266,0.315970867872238,15.5803413391113,-0.0410277098417282,2.0,0.834696054458618,0.879449963569641,0.714719772338867,309.325836181641,123.467330932617,0.450646787881851,52.1732406616211,185.858489990234,0.0176471937447786,-17.7565116882324,133.874099731445,53.4358177185059,7.63758516311646,380.619934082031,3.30549454689026,21.1303081512451,0.445871531963348
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.297832548618317,5.33082818984985,0.457595139741898,-0.198418349027634,0.325980395078659,19.220890045166,-0.0975498482584953,2.0,14.4515542984009,0.542404890060425,0.702167451381683,194.844711303711,82.6456680297852,0.4677894115448,126.978248596191,112.19905090332,0.0816201269626617,-27.0691452026367,54.0675354003906,22.9333782196045,22.6488018035889,150.512130737305,6.28482437133789,9.55117225646973,0.552758157253265
-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%2C6H2,0.25310280919075,14.9632768630981,0.0650874376296997,-0.183116182684898,0.115846320986748,10.154314994812,-0.0357274785637856,2.0,1.65554165840149,0.9349125623703,0.746897220611572,319.724487304688,108.345794677734,0.540369212627411,27.8619995117188,211.378707885742,0.0329667963087559,-15.2938718795776,136.864562988281,46.3796157836914,14.1121063232422,400.208282470703,6.04097366333008,27.2767238616943,0.364450335502625
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.473658055067062,7.68003511428833,0.0874793380498886,-0.397176384925842,0.231578692793846,10.1881771087646,-0.0693794786930084,3.0,0.218485131859779,0.91252064704895,0.52634197473526,186.422958374023,167.763046264648,0.441353410482407,30.9839572906494,18.6599063873291,0.0370988547801971,-24.5732421875,66.0284042358398,59.4193267822266,13.1398954391479,323.202056884766,4.65396738052368,14.7599649429321,0.328821033239365
-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%29,0.158748045563698,19.2648983001709,0.112721316516399,-0.200086817145348,0.149167090654373,2.14908504486084,-0.0342537388205528,4.0,5.70879507064819,0.88727867603302,0.841251969337463,374.770629882812,70.7209167480469,1.06031811237335,50.2163963317871,304.049713134766,0.0484775044023991,-15.2597503662109,166.957153320312,31.5055694580078,21.5963172912598,395.275146484375,9.6209774017334,31.3351020812988,0.234623789787292
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.413430362939835,6.31924200057983,0.0559499599039555,-0.243487119674683,0.210716232657433,10.0277309417725,-0.0497585795819759,1.0,6.49809551239014,0.944050014019012,0.586569666862488,204.717269897461,144.290344238281,0.345456391572952,19.5269622802734,60.426929473877,0.0472857728600502,-17.3661231994629,71.447883605957,50.3584251403809,16.5030937194824,329.480651855469,5.75970554351807,17.8407573699951,0.51353257894516
-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%2C1-3H3,0.356703191995621,12.6852769851685,0.0132572911679745,-0.285185128450394,0.16748870909214,1.82078444957733,-0.0224865488708019,1.0,2.36761856079102,0.986742734909058,0.643296837806702,272.967620849609,151.358459472656,0.514317512512207,5.62541437149048,121.609153747559,0.0416244938969612,-9.54162883758545,115.827278137207,64.225341796875,17.6623592376709,418.70068359375,7.49459981918335,29.554723739624,0.323671162128448
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.548040986061096,7.68003511428833,0.317669689655304,-0.545695245265961,0.291860789060593,9.19413566589355,-0.0876743793487549,2.0,3.91009569168091,0.682330310344696,0.451959013938904,174.582168579102,211.696594238281,0.450024515390396,122.709053039551,-37.1144332885742,0.0529701076447964,-33.8667526245117,67.437385559082,81.7739028930664,20.4612274169922,263.569702148438,7.90373754501343,19.9619655609131,0.329093456268311
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.426812797784805,5.46603488922119,0.287764132022858,-0.315205067396164,0.297137260437012,13.056022644043,-0.0757789760828018,2.0,6.83621644973755,0.712235867977142,0.573187172412872,177.270446777344,132.001022338867,0.423303842544556,88.9972381591797,45.2694244384766,0.0685824230313301,-23.4362754821777,54.8246955871582,40.8241539001465,21.2105884552002,220.27424621582,6.55983018875122,10.515965461731,0.467325210571289
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.175499141216278,14.7364835739136,0.0,-0.0810792669653893,0.104547642171383,2.14391565322876,-0.0208624582737684,1.0,1.50795078277588,1.0,0.824500858783722,286.717376708984,61.0292320251465,0.380913108587265,0.0,225.68815612793,0.0251465402543545,-7.25484943389893,99.7050018310547,21.2227096557617,8.74462413787842,347.746612548828,3.04091358184814,21.5635166168213,0.346630871295929
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.328062295913696,7.51724195480347,0.151323407888412,-0.14942379295826,0.312191158533096,34.9041481018066,-0.0546107739210129,1.0,21.2559490203857,0.84867662191391,0.671937704086304,236.855438232422,115.640693664551,0.306050032377243,53.3409118652344,121.214744567871,0.050227914005518,-19.2500858306885,83.4906234741211,40.7628974914551,17.7051448822021,299.155212402344,6.24099540710449,11.8427581787109,0.654359757900238
-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%29,0.223144963383675,11.6836557388306,0.314433395862579,-0.147069349884987,0.316717892885208,19.8042068481445,-0.050326231867075,3.0,14.0142135620117,0.685566604137421,0.776855051517487,260.343139648438,74.7813339233398,0.512006044387817,105.374328613281,185.561798095703,0.0571108162403107,-16.865550994873,87.2473526000977,25.0610542297363,19.139232635498,229.750137329102,6.4140248298645,15.3763437271118,0.428994536399841
-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%2C1-2H3,0.309605836868286,28.3309326171875,0.0320291705429554,-0.367592692375183,0.0917294695973396,2.18250370025635,-0.0241999309509993,3.0,0.276937752962112,0.967970848083496,0.690394163131714,383.45068359375,171.957656860352,0.819699823856354,17.7892684936523,211.493026733398,0.0362689346075058,-13.4408435821533,212.971710205078,95.506721496582,20.1440696716309,537.619079589844,11.1881847381592,43.5090675354004,0.259100258350372
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.432148605585098,9.3802423477173,0.36973637342453,-0.462249785661697,0.218265235424042,10.9176397323608,-0.10316264629364,3.0,4.02925443649292,0.63026362657547,0.567851364612579,196.584930419922,149.605880737305,0.607404887676239,127.999336242676,46.9790496826172,0.0544505789875984,-35.7139625549316,68.0559005737305,51.7921829223633,18.8502902984619,218.191482543945,6.52579736709595,14.7417583465576,0.312691181898117
-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,0.647570669651031,11.9388628005981,0.0126306656748056,-0.678847968578339,0.265073329210281,8.8791446685791,-0.0581393912434578,0.0,2.84264397621155,0.987369358539581,0.352429300546646,299.227966308594,549.815979003906,0.369451433420181,10.7239904403687,-250.587997436523,0.0256508346647024,-49.3628959655762,254.057678222656,466.817901611328,21.7786846160889,838.319946289062,18.491060256958,41.5411376953125,0.124397866427898
-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%29,0.436114579439163,26.0073127746582,0.465877950191498,-0.96654987335205,0.118181943893433,3.49070000648499,-0.120283626019955,8.0,0.732182562351227,0.534122049808502,0.563885450363159,276.284637451172,213.681289672852,1.24972522258759,228.26432800293,62.6033668518066,0.0482643395662308,-58.9348793029785,135.370071411133,104.696548461914,23.6478824615479,261.701599121094,11.5866565704346,37.6366882324219,0.156540989875793
-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%2C1-2H3,0.36912876367569,25.3148975372314,0.0174928642809391,-0.455126613378525,0.241118758916855,1.60772180557251,-0.0462913662195206,4.0,0.339358627796173,0.982507109642029,0.63087123632431,320.879302978516,187.749526977539,0.777848601341248,8.89737510681152,133.129776000977,0.0284624453634024,-23.5451240539551,163.208450317383,95.4948196411133,14.4768199920654,499.7314453125,7.36332750320435,35.2431030273438,0.21465077996254
-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%29,0.520954191684723,32.0613136291504,0.174541264772415,-1.27345418930054,0.120880961418152,2.22821569442749,-0.0831006616353989,9.0,0.0,0.825458765029907,0.479045808315277,321.814208984375,349.967529296875,1.17101049423218,117.253631591797,-28.1533012390137,0.038001399487257,-55.8255043029785,216.188903808594,235.101776123047,25.5286464691162,554.528076171875,17.1496772766113,55.9626884460449,0.11695221811533
-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%2C1-6H3,0.156190186738968,13.118483543396,0.205363512039185,-0.0938575714826584,0.349662035703659,18.3583469390869,-0.0374890752136707,1.0,13.3742303848267,0.794636487960815,0.843809843063354,272.654296875,50.4686317443848,0.507060945034027,66.3576583862305,222.185684204102,0.0470479801297188,-12.1135807037354,88.1008605957031,16.3075714111328,15.2022819519043,256.765289306641,4.91220617294312,19.3635158538818,0.653121173381805
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.493363291025162,9.1352424621582,0.037547305226326,-0.365817219018936,0.205504924058914,5.19065952301025,-0.0510029308497906,1.0,0.969427943229675,0.962452709674835,0.506636738777161,205.063659667969,199.691177368164,0.375659137964249,15.1974544525146,5.372483253479,0.0325846336781979,-20.643684387207,83.0005111694336,80.8259735107422,13.1887884140015,389.557403564453,5.33822584152222,23.6447582244873,0.341547966003418
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.298611283302307,22.1388988494873,0.0689664930105209,-0.406055897474289,0.180019900202751,1.4774968624115,-0.0471607260406017,5.0,0.0,0.931033492088318,0.701388716697693,319.872375488281,136.183410644531,0.953758358955383,31.4525699615479,183.68896484375,0.0320463664829731,-21.5079231262207,145.879653930664,62.107234954834,14.6149320602417,424.603210449219,6.66522455215454,30.6611022949219,0.209897622466087
-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%29,0.379420399665833,14.303277015686,0.230964407324791,-0.461262226104736,0.180236428976059,7.26752424240112,-0.0570744909346104,3.0,6.65463542938232,0.769035577774048,0.620579600334167,326.417205810547,199.570449829102,0.754440009593964,121.484420776367,126.84676361084,0.0459195524454117,-30.0204772949219,171.691421508789,104.971588134766,24.1531181335449,404.503234863281,12.7042417526245,36.4387245178223,0.286408632993698
-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%29,0.382429838180542,26.6073112487793,0.326856136322021,-0.724526941776276,0.115655697882175,6.29649543762207,-0.0751258805394173,6.0,2.75043153762817,0.673143863677979,0.617570161819458,421.117950439453,260.776977539062,1.1700085401535,222.881546020508,160.34098815918,0.0390424020588398,-51.2279586791992,287.158203125,177.822509765625,26.6228160858154,459.013397216797,18.1539630889893,47.1366882324219,0.183785229921341
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.11389297991991,36.6006240844727,0.0,-0.112352430820465,0.0455642491579056,1.03569054603577,-0.0125511540099978,1.0,0.916248857975006,1.0,0.88610702753067,561.218933105469,72.1345062255859,0.874121308326721,0.0,489.084411621094,0.0253844447433949,-7.94931602478027,355.449920654297,45.686637878418,16.0773258209229,633.353454589844,10.1826295852661,50.7393760681152,0.168252915143967
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.380809158086777,9.27044868469238,0.375972777605057,-0.462925553321838,0.192047834396362,5.41333723068237,-0.09743931889534,4.0,2.68160247802734,0.624027192592621,0.619190871715546,221.750686645508,136.379104614258,0.752711057662964,134.647064208984,85.3715896606445,0.065675713121891,-34.895923614502,79.41552734375,48.841423034668,23.5204296112061,223.48274230957,8.42336654663086,15.6535511016846,0.324373096227646
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.669039011001587,6.51962089538574,0.257652670145035,-0.568062424659729,0.256668001413345,11.477201461792,-0.104283228516579,1.0,2.92418122291565,0.742347359657288,0.330960959196091,129.808639526367,262.408752441406,0.28100973367691,101.055854797363,-132.60009765625,0.0407761819660664,-40.9016952514648,50.9132080078125,102.921272277832,15.993127822876,291.161529541016,6.27278280258179,22.3223781585693,0.420676082372665
-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%2C1-4H3,0.298738658428192,38.2025871276855,0.237988710403442,-0.720235109329224,0.121882624924183,3.55885887145996,-0.0645220354199409,7.0,0.183986112475395,0.762011289596558,0.701261341571808,421.254638671875,179.455276489258,1.6906852722168,142.962188720703,241.799377441406,0.0300017949193716,-38.7590293884277,253.051849365234,107.800575256348,18.0223770141602,457.747741699219,10.8262205123901,57.355411529541,0.157188579440117
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.207685843110085,8.17724227905273,0.0,-0.0872590839862823,0.163119152188301,13.2512655258179,-0.0317577756941319,1.0,7.76150417327881,1.0,0.792314171791077,328.314392089844,86.0596160888672,0.332890331745148,0.0,242.254776000977,0.0419761948287487,-13.1595973968506,136.044952392578,35.6608695983887,17.3938446044922,414.3740234375,7.2075572013855,10.5227575302124,0.427681505680084
-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%29,0.432191401720047,24.5489330291748,0.248059034347534,-0.661027073860168,0.169248566031456,10.6297807693481,-0.0850832238793373,3.0,4.87021493911743,0.751940965652466,0.567808628082275,347.254516601562,264.315155029297,0.868450582027435,151.705368041992,82.9393615722656,0.044395063072443,-52.0343170166016,212.370315551758,161.647109985352,27.1506729125977,459.8642578125,16.6045265197754,44.3730659484863,0.216754674911499
-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%29,0.433631271123886,15.7168626785278,0.104154601693153,-0.53211784362793,0.197726115584373,8.16242218017578,-0.0485964566469193,4.0,0.702658832073212,0.895845413208008,0.566368699073792,281.639953613281,215.633178710938,0.695002675056458,51.793285369873,66.0067672729492,0.0385173857212067,-24.1657123565674,140.051986694336,107.228591918945,19.1536617279053,445.479858398438,9.52460193634033,30.7451362609863,0.272187381982803
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.284387171268463,15.8520698547363,0.0520275048911572,-0.207095995545387,0.170866325497627,5.44200754165649,-0.0456862635910511,2.0,2.96723175048828,0.947972476482391,0.715612828731537,232.934661865234,92.569091796875,0.521122515201569,16.9351482391357,140.365570068359,0.0407960750162601,-14.8710508346558,75.8211059570312,30.1315860748291,13.2792749404907,308.568603515625,4.32245397567749,18.8079299926758,0.40080863237381
-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%29,0.368442952632904,15.2612771987915,0.182808071374893,-0.452451288700104,0.230691328644753,11.3277463912964,-0.0559189952909946,2.0,0.565884649753571,0.817191958427429,0.631557047367096,283.651672363281,165.479049682617,0.775557816028595,82.104721069336,118.172630310059,0.0419005490839481,-25.1149406433105,127.396690368652,74.3217315673828,18.8188247680664,367.026031494141,8.4521131515503,31.1587238311768,0.264996498823166
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.31705766916275,10.3912420272827,0.350113123655319,-0.331977516412735,0.207999840378761,12.1323194503784,-0.0826235190033913,0.0,8.03401374816895,0.649886846542358,0.68294233083725,241.832214355469,112.271202087402,0.715079665184021,123.976257324219,129.561004638672,0.0701298788189888,-29.2572708129883,85.6336135864258,39.755615234375,24.8332290649414,230.127166748047,8.79353141784668,18.7267570495605,0.344112575054169
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.511838614940643,5.88603496551514,0.0,-0.198028191924095,0.187653392553329,23.8549060821533,-0.0465525686740875,0.0,0.920625567436218,1.0,0.488161414861679,137.505554199219,144.174957275391,0.188867583870888,0.0,-6.66940498352051,0.0308095030486584,-13.1129503250122,38.7326316833496,40.611270904541,8.67843627929688,281.680511474609,2.44454622268677,16.0739650726318,0.337058454751968
-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%29,0.29851371049881,32.8705558776855,0.162494122982025,-0.728415369987488,0.0776097401976585,1.83025050163269,-0.0643869414925575,8.0,1.39582860469818,0.837505877017975,0.70148628950119,378.132171630859,160.912109375,1.71172499656677,87.5915298461914,217.220062255859,0.0509652718901634,-34.7074127197266,203.829986572266,86.738754272461,27.4725379943848,451.452758789062,14.8089141845703,48.0094451904297,0.128129065036774
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.371608406305313,16.7896919250488,0.283959329128265,-0.432908773422241,0.236818790435791,8.59170532226562,-0.0824940875172615,3.0,0.707525014877319,0.716040670871735,0.628391563892365,242.514755249023,143.414581298828,0.732050776481628,109.588241577148,99.1001663208008,0.0430341176688671,-31.8368892669678,93.5935592651367,55.3478965759277,16.6081295013428,276.341094970703,6.40956449508667,24.8323097229004,0.283540487289429
-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%29,0.499776571989059,44.7465896606445,0.15860877931118,-2.15454196929932,0.0689190328121185,2.59689497947693,-0.0769356191158295,16.0,0.0831419602036476,0.841391205787659,0.500223398208618,618.770263671875,618.217529296875,2.15646815299988,196.197128295898,0.552723944187164,0.0448508597910404,-95.1684188842773,765.411254882812,764.7275390625,55.4799652099609,1040.79064941406,68.6280364990234,99.1574096679688,0.0701452046632767
-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%29,0.175693616271019,41.0854187011719,0.119465991854668,-0.405450016260147,0.090940110385418,3.68320822715759,-0.037394355982542,6.0,0.589451968669891,0.880533993244171,0.82430636882782,641.26123046875,136.679153442383,1.90226066112518,92.9374160766602,504.582061767578,0.0380737259984016,-29.0905780792236,498.862976074219,106.328231811523,29.6190872192383,685.0029296875,23.0418834686279,61.2145843505859,0.17017275094986
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.218036517500877,28.703311920166,0.065789520740509,-0.284552901983261,0.0859243348240852,4.48728370666504,-0.028967097401619,4.0,1.87532997131348,0.934210479259491,0.781963467597961,467.461791992188,130.343353271484,1.02051711082458,39.3293113708496,337.118438720703,0.0404681526124477,-17.3166809082031,279.451049804688,77.919921875,24.1920680999756,558.475830078125,14.4621429443359,36.1126861572266,0.28964227437973
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.360846072435379,8.74565601348877,0.0,-0.129575490951538,0.171055272221565,6.08793878555298,-0.0284754894673824,0.0,4.66200256347656,1.0,0.639153897762299,230.224151611328,129.977279663086,0.229512482881546,0.0,100.246879577637,0.0301230512559414,-10.2569122314453,82.9270706176758,46.818000793457,10.8503665924072,360.201446533203,3.90831732749939,14.1343441009521,0.274197518825531
-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%2C1-3H3,0.261363714933395,32.8717613220215,0.230386704206467,-0.629778444766998,0.123063117265701,3.53775310516357,-0.0636641383171082,7.0,0.0696630403399467,0.769613325595856,0.738636314868927,388.235443115234,137.375671386719,1.7798079252243,121.093811035156,250.859771728516,0.0355360470712185,-33.4625778198242,204.060852050781,72.2061767578125,18.6781425476074,404.517303466797,9.81743907928467,49.4082374572754,0.159876197576523
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.598596632480621,4.53962087631226,0.0,-0.273067116737366,0.390548408031464,25.9774417877197,-0.0908041968941689,0.0,9.997727394104,1.0,0.401403367519379,146.848968505859,218.989944458008,0.18311171233654,0.0,-72.140983581543,0.0347721725702286,-33.2197113037109,53.7230682373047,80.1150512695312,12.7210140228271,365.838928222656,4.65384197235107,12.0603790283203,0.371445685625076
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.29079258441925,9.43324184417725,0.215713113546371,-0.182536885142326,0.418607264757156,8.4144058227539,-0.0593830123543739,2.0,3.30432319641113,0.784286856651306,0.70920741558075,220.423568725586,90.3791122436523,0.44518506526947,67.0442123413086,130.044448852539,0.0399412661790848,-18.4563980102539,68.5082321166992,28.0900707244873,12.4138526916504,243.75846862793,3.85825872421265,12.6447582244873,0.456663727760315
-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%29,0.562045335769653,14.6928634643555,0.726505875587463,-1.15785777568817,0.132578030228615,5.24546909332275,-0.166261330246925,7.0,1.67609882354736,0.273494124412537,0.437954634428024,164.55842590332,211.184646606445,0.902221083641052,272.979553222656,-46.6262245178223,0.0542982667684555,-62.4715423583984,61.8316879272461,79.3511657714844,20.4021968841553,102.763526916504,7.66598463058472,22.4731369018555,0.160442620515823
-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%29,0.132180988788605,25.1641407012939,0.109322257339954,-0.172875717282295,0.143753379583359,0.798546552658081,-0.0328132398426533,4.0,3.32958483695984,0.890677750110626,0.867819011211395,358.179290771484,54.555721282959,1.13499569892883,45.1211242675781,303.623565673828,0.0475518777966499,-13.543173789978,147.833129882812,22.5170555114746,19.6263256072998,367.613891601562,8.10047149658203,37.0958595275879,0.225942447781563
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.519272208213806,12.879448890686,0.0,-0.437660694122314,0.47878760099411,7.53839874267578,-0.0744750201702118,1.0,0.0,1.0,0.480727761983871,171.011032104492,184.722595214844,0.405174076557159,0.0,-13.7115631103516,0.0164309050887823,-26.4932670593262,60.8343696594238,65.7120361328125,5.84502506256104,355.733612060547,2.07927203178406,16.3805503845215,0.200959533452988
-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%29,0.294144928455353,16.0564842224121,0.348265916109085,-0.390440493822098,0.195351764559746,8.8548002243042,-0.0855309218168259,5.0,0.878527581691742,0.651734113693237,0.705855071544647,263.815673828125,109.937637329102,0.936934113502502,130.16552734375,153.878036499023,0.0430146716535091,-31.9674663543701,98.6019821166992,41.0895538330078,16.0768756866455,243.587768554688,6.00878524780273,23.167516708374,0.261501520872116
-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%29,0.359949588775635,27.6799335479736,0.217847362160683,-0.864255428314209,0.167336493730545,2.62412714958191,-0.079718217253685,7.0,0.0,0.782152652740479,0.640050411224365,330.601318359375,185.922546386719,1.53679025173187,112.523361206055,144.678756713867,0.0515330955386162,-41.1763610839844,170.763473510742,96.0334396362305,26.6180744171143,404.00048828125,13.7488708496094,41.1020660400391,0.14510703086853
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.667796075344086,4.53962087631226,0.17668391764164,-0.508379399776459,0.286295801401138,13.4903717041016,-0.09565931558609,0.0,11.5142116546631,0.823316097259521,0.332203924655914,129.75373840332,260.830841064453,0.252900004386902,69.0100173950195,-131.077117919922,0.0426672697067261,-37.3630523681641,50.6798095703125,101.876510620117,16.6651782989502,321.574554443359,6.50916147232056,19.9023780822754,0.46854367852211
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.278877586126328,7.24682807922363,0.425354152917862,-0.1619543582201,0.454169511795044,18.6456928253174,-0.0793200433254242,2.0,21.6102066040039,0.574645817279816,0.721122443675995,234.251159667969,90.5912704467773,0.41878205537796,138.173080444336,143.659881591797,0.0698486790060997,-25.7665138244629,76.0947113037109,29.4278869628906,22.6898136138916,186.669342041016,7.37061405181885,9.55117225646973,0.542436063289642
-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%29,0.2944475710392,17.7181053161621,0.153348788619041,-0.341933310031891,0.161911249160767,12.1696081161499,-0.05172498524189,3.0,3.06244611740112,0.846651196479797,0.705552458763123,300.831329345703,125.545669555664,0.81933730840683,65.3843994140625,175.285659790039,0.0447280257940292,-22.0543422698975,128.267547607422,53.52978515625,19.0710010528564,360.992584228516,8.13143539428711,34.4218940734863,0.252102106809616
-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%29,0.432777255773544,16.8516902923584,0.264153748750687,-0.633921682834625,0.149858996272087,8.00217056274414,-0.0757680684328079,4.0,3.28866648674011,0.735846281051636,0.567222774028778,290.371978759766,221.546798706055,0.83085423707962,135.22526550293,68.8251800537109,0.0393555574119091,-38.7870979309082,148.646865844727,113.413963317871,20.1468486785889,376.693511962891,10.3135499954224,38.2123107910156,0.237119242548943
-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%2C1-2H3,0.352949559688568,32.5257949829102,0.349017858505249,-0.786539018154144,0.0948407351970673,3.45054459571838,-0.0941168069839478,5.0,1.12876236438751,0.650982141494751,0.647050440311432,396.940246582031,216.520812988281,1.44193518161774,214.108856201172,180.419418334961,0.0431670360267162,-57.7369956970215,243.507369995117,132.827072143555,26.481294631958,399.352203369141,16.2452430725098,59.6402053833008,0.176106959581375
-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%29,0.498852998018265,14.9216556549072,0.265571087598801,-0.668262243270874,0.163838446140289,23.2366809844971,-0.0875994935631752,2.0,6.87194204330444,0.734428882598877,0.501146972179413,324.862121582031,323.375061035156,0.671335279941559,172.153060913086,1.48704504966736,0.0494955740869045,-56.7852516174316,210.587707519531,209.623748779297,32.0848731994629,476.084136962891,20.7986068725586,35.0603446960449,0.256904035806656
-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%2C7-10H2,0.401520103216171,26.4701042175293,0.0689906999468803,-0.666061341762543,0.101270936429501,5.425217628479,-0.0501370020210743,4.0,0.99048352241516,0.931009292602539,0.598479926586151,392.787170410156,263.520874023438,0.992788016796112,45.2791519165039,129.266311645508,0.0354491695761681,-32.9053192138672,257.789398193359,172.950866699219,23.2655754089355,611.028869628906,15.2693843841553,47.8678932189941,0.227870553731918
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.369411826133728,5.76403522491455,0.495548903942108,-0.338755756616592,0.297341287136078,10.0085220336914,-0.109323494136333,3.0,2.63697695732117,0.504451096057892,0.630588173866272,166.098846435547,97.30419921875,0.578258097171783,130.529098510742,68.7946548461914,0.0737263783812523,-28.796142578125,43.7509422302246,25.6302223205566,19.4197521209717,132.873962402344,5.11522197723389,9.5579652786255,0.360448062419891
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.349404484033585,12.641655921936,0.0482085272669792,-0.291249364614487,0.249167785048485,1.67788457870483,-0.0460689626634121,2.0,0.893302917480469,0.95179146528244,0.650595486164093,210.154907226562,112.864402770996,0.542309939861298,15.5722856521606,97.290512084961,0.0366856642067432,-14.8811645507812,67.8840942382812,36.4573822021484,11.8501787185669,307.447021484375,3.82783651351929,19.0383434295654,0.382344335317612
-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,0.852740228176117,5.71320676803589,0.0196070689707994,-1.40846920013428,0.136416077613831,5.79819583892822,-0.127754911780357,0.0,0.0,0.980392932891846,0.147259771823883,96.131980895996,556.673461914062,0.243228659033775,12.7996015548706,-460.541473388672,0.0200243052095175,-83.3991088867188,62.7554817199707,363.399475097656,13.0719757080078,640.005859375,8.53345680236816,42.2467918395996,0.097042717039585
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.196308359503746,8.17724227905273,0.0,-0.0586995594203472,0.138189539313316,4.37881994247437,-0.0265947785228491,1.0,4.37461805343628,1.0,0.803691625595093,225.490234375,55.0778617858887,0.240317568182945,0.0,170.412368774414,0.0281533822417259,-7.46164655685425,63.2653656005859,15.4530906677246,7.8989405632019,280.568084716797,2.21619081497192,10.5227575302124,0.565301597118378
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.24773308634758,34.0557250976562,0.0509666502475739,-0.245541974902153,0.275679409503937,5.83856773376465,-0.0142498351633549,4.0,0.0,0.949033379554749,0.752266883850098,324.508331298828,106.865592956543,0.745613396167755,21.9856834411621,217.642730712891,0.0300035066902637,-6.14700698852539,139.984436035156,46.0990295410156,12.9427299499512,409.388244628906,5.5831561088562,30.2942733764648,0.265562266111374
-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%29,0.195306822657585,18.9028987884521,0.164972379803658,-0.304660618305206,0.139759227633476,2.43093061447144,-0.0492612607777119,7.0,0.527428686618805,0.835027635097504,0.804693162441254,342.884735107422,83.2214431762695,1.25524711608887,70.2957534790039,259.663299560547,0.0529831349849701,-20.9905281066895,146.105316162109,35.4611740112305,22.5764408111572,355.810424804688,9.61996173858643,27.2971019744873,0.186314940452576
-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%2C1-2H3,0.389859825372696,56.804313659668,0.195452094078064,-1.30510067939758,0.078124113380909,0.794599413871765,-0.0782977119088173,7.0,0.235862210392952,0.804547905921936,0.610140204429626,560.234375,357.971618652344,2.04251456260681,179.465286254883,202.262756347656,0.035176046192646,-71.8934326171875,514.410583496094,328.691711425781,32.2988586425781,738.74072265625,29.6570072174072,101.877685546875,0.117232657968998
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.769979119300842,3.0,0.238039314746857,-0.784656941890717,0.15365169942379,13.900426864624,-0.128369942307472,2.0,7.10807609558105,0.761960685253143,0.230020895600319,106.925415039062,357.925445556641,0.234405711293221,110.652786254883,-251.000030517578,0.0321134552359581,-59.6728782653809,49.7043724060059,166.381958007812,14.9279670715332,354.198089599609,6.9392786026001,25.0,0.25131094455719
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.269553273916245,16.9228973388672,0.197479009628296,-0.308878511190414,0.183410257101059,3.08345937728882,-0.0586869902908802,3.0,3.78556418418884,0.802520990371704,0.730446696281433,265.852264404297,98.106201171875,0.837011814117432,71.8741607666016,167.746063232422,0.0420490726828575,-21.3596267700195,96.7591857910156,35.7065849304199,15.3041162490845,292.084320068359,5.57006311416626,24.5011024475098,0.341551572084427
-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%2C4-5H2,0.359223037958145,10.4988632202148,0.0306286327540874,-0.206148713827133,0.222293540835381,5.37060546875,-0.0267121251672506,1.0,4.14552688598633,0.969371378421783,0.640776932239532,221.204971313477,124.00870513916,0.367725133895874,10.5734224319458,97.1962661743164,0.0376061350107193,-9.22139072418213,76.3629837036133,42.8095016479492,12.9821529388428,334.640258789062,4.48161649703979,19.4211368560791,0.50793445110321
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.430080145597458,14.2900695800781,0.279753446578979,-0.588695764541626,0.172683864831924,9.61517810821533,-0.0967609733343124,4.0,0.352993845939636,0.720246553421021,0.569919884204865,237.664794921875,179.349609375,0.780109047889709,116.661209106445,58.315185546875,0.0501025542616844,-40.3507194519043,99.1096420288086,74.7913665771484,20.8934860229492,300.353179931641,8.71288394927979,23.3539295196533,0.288075983524323
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.374754905700684,9.56844902038574,0.377241492271423,-0.349754273891449,0.295053899288177,13.4438934326172,-0.0872375518083572,3.0,2.21769237518311,0.622758507728577,0.625245094299316,190.112655639648,113.948356628418,0.583533763885498,114.704429626465,76.164306640625,0.049074936658144,-26.5255393981934,57.805850982666,34.6472511291504,14.9217748641968,189.356582641602,4.5371298789978,12.6515512466431,0.349160969257355
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.153021097183228,10.6616563796997,0.125039130449295,-0.0707859173417091,0.17561212182045,31.1162624359131,-0.0481134876608849,1.0,3.10931634902954,0.874960839748383,0.846978902816772,261.775604248047,47.2941970825195,0.391803354024887,38.6458206176758,214.481399536133,0.0385689251124859,-14.8704261779785,80.9069290161133,14.617208480835,11.9204893112183,270.423980712891,3.68426322937012,13.1763439178467,0.805164992809296
-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%29,0.347248166799545,31.6605548858643,0.106702320277691,-0.710533201694489,0.1354059278965,1.40614628791809,-0.0575366355478764,3.0,0.408800065517426,0.893297672271729,0.652751803398132,475.834014892578,253.132171630859,1.33564949035645,77.7823791503906,222.70182800293,0.0320889465510845,-41.9422607421875,346.866882324219,184.524795532227,23.3917560577393,651.183776855469,17.0517997741699,55.3154449462891,0.169092744588852
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.536074280738831,6.85724210739136,0.200548395514488,-0.430002331733704,0.295919209718704,13.4126348495483,-0.0634680390357971,0.0,12.9552049636841,0.799451589584351,0.463925719261169,181.252578735352,209.440521240234,0.372129678726196,78.3528747558594,-28.1879405975342,0.0570387244224548,-24.7965259552002,70.8141326904297,81.8269729614258,22.2846374511719,312.340240478516,8.70645427703857,18.3647575378418,0.38794732093811
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.351857006549835,8.77324199676514,0.0628733262419701,-0.197435602545738,0.159382924437523,10.0054235458374,-0.0443564839661121,0.0,0.446101635694504,0.937126696109772,0.648142993450165,214.313690185547,116.344352722168,0.363688945770264,20.789571762085,97.969337463379,0.0374321974813938,-14.6668281555176,70.8645477294922,38.4701957702637,12.3772573471069,309.868469238281,4.09263944625854,14.8447580337524,0.481271296739578
-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%2C1H3,0.371609061956406,17.4913120269775,0.0,-0.286289125680923,0.0817557126283646,1.05866885185242,-0.0157787799835205,0.0,1.15750634670258,1.0,0.628390908241272,352.581207275391,208.50456237793,0.4841148853302,0.0,144.076644897461,0.0296252779662609,-8.85324954986572,197.82829284668,116.98893737793,16.6223220825195,561.085754394531,9.32654762268066,47.6286888122559,0.0793948397040367
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.487722098827362,10.2284488677979,0.0,-0.283786356449127,0.184891924262047,12.3920269012451,-0.0453850664198399,1.0,1.22106635570526,1.0,0.512277901172638,182.017303466797,173.292373657227,0.298074424266815,0.0,8.7249231338501,0.0264249332249165,-16.12575340271,64.6725082397461,61.5724601745605,9.38903427124023,355.309692382812,3.33601474761963,21.8915500640869,0.247514575719833
-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%2C1-6H2,0.142020061612129,22.0676918029785,0.149561569094658,-0.195419877767563,0.157172471284866,8.9606351852417,-0.0400286987423897,5.0,0.588200628757477,0.850438416004181,0.857979953289032,425.763122558594,70.4758987426758,1.18058216571808,74.2182846069336,355.287231445312,0.0443538837134838,-19.8638019561768,211.280288696289,34.9728889465332,22.0101280212402,422.020751953125,10.9222850799561,34.692310333252,0.208648279309273
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.267310976982117,18.178897857666,0.132682234048843,-0.242044553160667,0.289350479841232,3.75179624557495,-0.0459427200257778,2.0,1.02826404571533,0.867317736148834,0.732689023017883,296.094268798828,108.02571105957,0.663434684276581,53.6195411682129,188.068542480469,0.0313056372106075,-18.566370010376,119.657600402832,43.655345916748,12.6512336730957,350.500427246094,5.11261606216431,25.0191020965576,0.343967795372009
-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%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.523874640464783,16.1816558837891,0.194385096430779,-0.633404552936554,0.273214757442474,7.92767715454102,-0.0784631669521332,3.0,0.0,0.80561488866806,0.476125359535217,215.09228515625,236.663269042969,0.575672030448914,87.8145523071289,-21.5709934234619,0.0270997863262892,-35.4461708068848,97.1691360473633,106.913948059082,12.2424793243408,363.941009521484,5.53060817718506,33.3183441162109,0.230439200997353
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.279175788164139,6.559241771698,0.211869403719902,-0.122227624058723,0.478992462158203,32.2230758666992,-0.0538201928138733,1.0,13.3195419311523,0.788130581378937,0.720824182033539,215.817398071289,83.5862503051758,0.315588355064392,63.4344749450684,132.231155395508,0.041725505143404,-16.1139621734619,64.6165161132812,25.026029586792,12.4927682876587,235.969177246094,3.74038052558899,8.32275772094727,0.904455125331879
-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%2C1H3,0.281341165304184,32.8717613220215,0.218258932232857,-0.716542601585388,0.11800279468298,4.77630519866943,-0.0612692721188068,7.0,0.0,0.781741082668304,0.718658804893494,433.367004394531,169.654891967773,1.83033883571625,131.61491394043,263.712097167969,0.0402325801551342,-36.9467124938965,261.329772949219,102.305610656738,24.2611255645752,471.406982421875,14.6299896240234,52.9282379150391,0.153866082429886
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.327383369207382,11.7984838485718,0.100454837083817,-0.336055725812912,0.120897382497787,6.49099445343018,-0.040885329246521,2.0,3.51963901519775,0.899545192718506,0.672616600990295,291.666168212891,141.962982177734,0.690434217453003,43.5601463317871,149.703201293945,0.0547609366476536,-17.7290706634521,126.474960327148,61.5592842102051,23.7459373474121,390.069000244141,10.2969312667847,31.3215160369873,0.294637829065323
-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%29,0.615082621574402,54.0569686889648,0.328180849552155,-3.54348993301392,0.0515727698802948,1.48595154285431,-0.12549002468586,20.0,0.0311079621315002,0.671819150447845,0.384917348623276,412.798583984375,659.635803222656,2.21750807762146,351.952423095703,-246.837173461914,0.051282737404108,-134.579818725586,442.699401855469,707.416076660156,54.9973678588867,720.48193359375,58.981071472168,103.355033874512,0.0622641332447529
-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%2C21-22H2,0.361684441566467,17.264518737793,0.14980211853981,-0.550512731075287,0.122992366552353,3.78643989562988,-0.0547003969550133,3.0,4.76691722869873,0.850197911262512,0.638315558433533,394.316375732422,223.428833007812,0.971567511558533,92.539535522461,170.887557983398,0.0563293844461441,-33.7909088134766,243.587051391602,138.022079467773,34.7972068786621,525.205688476562,21.4958076477051,48.0754814147949,0.198703557252884
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.2638278901577,9.83886337280273,0.22399890422821,-0.140312388539314,0.46529084444046,15.6388702392578,-0.0392029099166393,0.0,21.6774501800537,0.77600109577179,0.736172080039978,255.602142333984,91.6021881103516,0.391520619392395,77.7733917236328,163.999954223633,0.0513172373175621,-13.6114196777344,88.7461700439453,31.8046779632568,17.8175659179688,269.430938720703,6.18633604049683,16.7031364440918,0.501497268676758
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.323941737413406,13.7144842147827,0.126208513975143,-0.388896077871323,0.103372484445572,3.6020872592926,-0.0457137227058411,2.0,3.1192102432251,0.873791456222534,0.676058292388916,302.250762939453,144.827209472656,0.81161642074585,56.425048828125,157.423553466797,0.0562754459679127,-20.4375991821289,135.129653930664,64.7490539550781,25.1595115661621,390.652923583984,11.2482633590698,32.1235160827637,0.258128225803375
-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%2C1H3,0.332747280597687,15.1972770690918,0.121081277728081,-0.395515441894531,0.104474797844887,3.59190320968628,-0.0461545921862125,1.0,1.85357964038849,0.878918707370758,0.667252719402313,297.414733886719,148.315551757812,0.793120682239532,53.9695930480957,149.099197387695,0.0456421747803688,-20.5725002288818,132.566757202148,66.1087341308594,20.3441009521484,391.760681152344,9.0679817199707,32.9187240600586,0.291956543922424
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.39017790555954,12.55006980896,0.0,-0.297215193510056,0.0836502313613892,7.42771863937378,-0.0285172313451767,1.0,1.1621230840683,1.0,0.60982209444046,284.672912597656,182.140121459961,0.464527577161789,0.0,102.532775878906,0.0359249264001846,-13.3122148513794,132.889022827148,85.0253829956055,16.7702236175537,466.813018798828,7.82855892181396,30.7899303436279,0.169691041111946
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.326712608337402,9.61207008361816,0.116185694932938,-0.299256801605225,0.135505944490433,6.80574464797974,-0.0460745841264725,2.0,4.05284881591797,0.883814334869385,0.673287391662598,242.187301635742,117.521354675293,0.616706669330597,41.7929992675781,124.665954589844,0.0535787306725979,-16.5734272003174,87.1168746948242,42.2734489440918,19.2727336883545,317.915649414062,6.93256902694702,26.4679298400879,0.329637408256531
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.284452795982361,9.83886337280273,0.181789889931679,-0.145669505000114,0.483215779066086,15.8710479736328,-0.0404007509350777,0.0,13.5438785552979,0.818210124969482,0.715547204017639,230.267150878906,91.5385360717773,0.366434782743454,58.5010185241699,138.728622436523,0.0388669446110725,-13.0011920928955,74.1012802124023,29.4576206207275,12.5076036453247,263.304656982422,4.02501821517944,14.9431371688843,0.520833790302277
-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%2C1-4H3,0.393146485090256,26.7821407318115,0.0654758661985397,-0.492884188890457,0.153807818889618,8.71026992797852,-0.0263435393571854,3.0,0.696534991264343,0.934524118900299,0.606853485107422,438.108551025391,283.826049804688,0.760806739330292,47.2692947387695,154.282501220703,0.0288282167166471,-19.0183124542236,316.285705566406,204.903839111328,20.8120861053467,674.665283203125,15.0249652862549,46.2578582763672,0.229445099830627
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.373507589101791,5.33082818984985,0.200328215956688,-0.11652796715498,0.373753756284714,56.4518661499023,-0.0622591376304626,1.0,11.0958242416382,0.799671769142151,0.626492381095886,181.688125610352,108.320381164551,0.195454880595207,58.0968856811523,73.3677368164062,0.0354246012866497,-18.0556793212891,52.6911010742188,31.4138317108154,10.2734346389771,231.91162109375,2.97938346862793,6.98917198181152,0.971684873104095
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.577633440494537,5.32262086868286,0.125049144029617,-0.23373506963253,0.753620386123657,24.0553379058838,-0.0742559060454369,0.0,31.4740562438965,0.874950885772705,0.422366559505463,141.061630249023,192.917541503906,0.170907467603683,41.7638092041016,-51.8559150695801,0.0464550741016865,-24.7999248504639,47.1116485595703,64.4304428100586,15.5150270462036,292.215362548828,5.18169593811035,10.4373788833618,0.477623552083969
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.22734896838665,21.295726776123,0.121636144816875,-0.207341611385345,0.229960754513741,11.8870973587036,-0.0414358265697956,2.0,6.26743412017822,0.878363847732544,0.772651016712189,347.151550292969,102.147727966309,0.704655528068542,54.6510314941406,245.003814697266,0.0359838716685772,-18.6170864105225,155.974945068359,45.8949012756348,16.1675281524658,394.648254394531,7.26405906677246,29.8862743377686,0.43388843536377
-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%29,0.382442027330399,22.3889331817627,0.119089223444462,-0.5297811627388,0.16689071059227,8.95703029632568,-0.0354052484035492,4.0,0.251927405595779,0.880910754203796,0.617557942867279,400.591339111328,248.078689575195,0.855477631092072,77.2496109008789,152.512664794922,0.0332900881767273,-22.9663238525391,259.851593017578,160.921203613281,21.5942821502686,571.42041015625,14.0075635910034,37.8910675048828,0.198432177305222
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.267757564783096,14.0052766799927,0.0203470997512341,-0.152196243405342,0.11196544021368,3.30162215232849,-0.0171237401664257,1.0,1.45146632194519,0.979652881622314,0.732242405414581,240.602081298828,87.98046875,0.416214346885681,6.68570184707642,152.621612548828,0.0363763459026814,-5.62656211853027,79.0576477050781,28.9088459014893,11.9526319503784,321.896850585938,3.92742609977722,22.5147228240967,0.493833303451538
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.257508277893066,19.82448387146,0.217140778899193,-0.339550882577896,0.202409699559212,4.25846767425537,-0.0606365650892258,1.0,1.06940603256226,0.782859206199646,0.742491722106934,332.605651855469,115.353080749512,0.979050934314728,97.2701034545898,217.252563476562,0.0392632149159908,-27.1626777648926,148.993606567383,51.6734199523926,17.5882987976074,350.688629150391,7.87883234024048,32.329517364502,0.260506629943848
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.385706603527069,9.27044868469238,0.292026907205582,-0.384249776601791,0.23456983268261,9.436993598938,-0.0729054287075996,3.0,1.94012594223022,0.707973122596741,0.614293396472931,221.05126953125,138.795135498047,0.611973166465759,105.084823608398,82.2561264038086,0.0637188777327538,-26.2347564697266,79.5445022583008,49.9449310302734,22.9290103912354,254.761581420898,8.25092124938965,16.61155128479,0.335732817649841
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.404990583658218,15.4240703582764,0.0901825726032257,-0.34010723233223,0.431778222322464,2.1374626159668,-0.0421379618346691,3.0,2.77008390426636,0.909817397594452,0.595009386539459,260.291107177734,177.166015625,0.499683231115341,39.4510078430176,83.1250839233398,0.0252505112439394,-18.4335517883301,113.866188049316,77.5025329589844,11.0460147857666,398.006103515625,4.83215808868408,20.0739307403564,0.359111726284027
-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,,18.364070892334,,,,,,3.0,,,,,,,,,,,,,,,,33.9739303588867,
-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%29,0.476738303899765,25.2497253417969,0.369065910577774,-1.26602458953857,0.11162219196558,2.71274590492249,-0.102803699672222,6.0,0.547617316246033,0.630934119224548,0.523261666297913,333.371856689453,303.731658935547,1.38957190513611,235.133193969727,29.6402072906494,0.0404409728944302,-65.4966049194336,212.392395019531,193.508514404297,25.7650871276855,401.970336914062,16.4150295257568,55.2942733764648,0.135113060474396
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.339697539806366,12.55006980896,0.290452659130096,-0.365222424268723,0.195593938231468,9.8384485244751,-0.0859099105000496,3.0,3.80770587921143,0.709547340869904,0.660302460193634,232.450042724609,119.585662841797,0.709917604923248,102.249702453613,112.864372253418,0.0507542937994003,-30.2433567047119,81.8307113647461,42.0984230041504,17.8673248291016,249.785995483398,6.28993606567383,18.3139305114746,0.365571349859238
-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%29,0.287531971931458,17.3052768707275,0.167794317007065,-0.380307644605637,0.143205851316452,6.89330720901489,-0.0457586608827114,5.0,5.55351591110229,0.832205712795258,0.712468028068542,331.402038574219,133.744506835938,0.942354381084442,78.048942565918,197.657516479492,0.0532933063805103,-21.2844829559326,154.150497436523,62.2107925415039,24.7891960144043,387.097595214844,11.5306091308594,32.1947212219238,0.210286468267441
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.811050951480865,2.35320711135864,0.0725431963801384,-0.292296975851059,0.712559044361115,22.7199974060059,-0.0974323302507401,0.0,14.745135307312,0.927456796169281,0.188949048519135,53.8984069824219,231.355255126953,0.0680958852171898,20.6932125091553,-177.456848144531,0.0306878555566072,-27.7929286956787,15.3747186660767,65.9949340820312,8.75382328033447,264.560455322266,2.49706029891968,8.96679306030273,0.333333343267441
-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%2C7-10H2,0.432237148284912,26.7405185699463,0.200869888067245,-0.886664748191833,0.10226733237505,7.16730690002441,-0.0741283223032951,5.0,2.07006216049194,0.799130082130432,0.567762851715088,366.281768798828,278.849853515625,1.16467380523682,129.587509155273,87.4319152832031,0.0449716225266457,-47.8225250244141,236.299942016602,179.89485168457,29.0126132965088,515.544067382812,18.7169532775879,50.0034828186035,0.192262098193169
-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,,11.6472415924072,,,,,,4.0,,,,,,,,,,,,,,,,22.168758392334,
-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,,15.2176561355591,,,,,,4.0,,,,,,,,,,,,,,,,27.0223445892334,
-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%2C2-5H3,0.316319644451141,41.076587677002,0.236018195748329,-0.84398090839386,0.110600642859936,0.253518551588058,-0.0682295933365822,8.0,0.184346780180931,0.763981819152832,0.683680355548859,420.637420654297,194.617095947266,1.82414591312408,145.21125793457,226.02033996582,0.0306891612708569,-41.9785652160645,258.799072265625,119.739044189453,18.8816452026367,470.043273925781,11.6170177459717,61.6774101257324,0.115610256791115
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.34395158290863,3.93962097167969,0.194227859377861,-0.118722483515739,0.416630834341049,46.7599716186523,-0.0631359368562698,1.0,28.2096347808838,0.805772125720978,0.65604841709137,211.797668457031,111.040802001953,0.226449608802795,62.7042274475098,100.756866455078,0.0525647662580013,-20.3827095031738,68.3764343261719,35.8482437133789,16.9699287414551,260.134246826172,5.47854566574097,8.38037872314453,0.745722830295563
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.483124136924744,5.88603496551514,0.0,-0.167652815580368,0.187073335051537,24.2228965759277,-0.0443260036408901,0.0,3.2416455745697,1.0,0.516875863075256,183.553283691406,171.567352294922,0.179365277290344,0.0,11.9859285354614,0.0294718872755766,-15.74107837677,65.1835556030273,60.9271049499512,10.4660749435425,355.120635986328,3.71671915054321,12.5539646148682,0.377663969993591
-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%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.253498077392578,11.0948629379272,0.0966019108891487,-0.212664976716042,0.148024991154671,5.13670444488525,-0.0384144969284534,1.0,3.83784985542297,0.903398096561432,0.746501922607422,255.269912719727,86.6848831176758,0.626256465911865,33.0334854125977,168.585021972656,0.0539235919713974,-13.136022567749,87.290771484375,29.64231300354,18.439432144165,308.921325683594,6.3054518699646,20.2231369018555,0.413690388202667
-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%2C1-6H2,0.366789013147354,29.5777263641357,0.497263878583908,-1.25645267963409,0.0621478781104088,2.60650014877319,-0.132655844092369,12.0,0.234536036849022,0.502736151218414,0.633211016654968,346.841613769531,200.908843994141,2.1690936088562,272.376525878906,145.932769775391,0.0717310532927513,-72.6622924804688,189.982650756836,110.047912597656,39.2907180786133,275.373962402344,21.5215091705322,39.2542724609375,0.110938206315041
-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%29,0.520270168781281,21.1786918640137,0.125280112028122,-0.9536572098732,0.227331206202507,1.98288989067078,-0.0806966200470924,4.0,0.0,0.8747199177742,0.479729801416397,280.214294433594,303.894287109375,0.879346549510956,73.1771850585938,-23.6799831390381,0.0369955152273178,-47.1355857849121,163.675567626953,177.507247924805,21.6093978881836,510.931396484375,12.6222343444824,37.7413101196289,0.170876055955887
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.365841031074524,32.2277946472168,0.0,-0.321978658437729,0.0510710850358009,0.866481304168701,-0.0258254427462816,1.0,0.769391775131226,1.0,0.634158968925476,527.287536621094,304.187805175781,0.55812668800354,0.0,223.099746704102,0.0183152686804533,-21.4732208251953,438.426635742188,252.924667358398,15.2286939620972,831.475341796875,12.6622838973999,44.5522041320801,0.188587740063667
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.613016784191132,5.21282815933228,0.0,-0.210434973239899,0.198054999113083,36.5765151977539,-0.105217486619949,0.0,0.336342394351959,1.0,0.386983245611191,92.359619140625,146.306060791016,0.13284270465374,0.0,-53.9464454650879,0.0202728249132633,-25.1118030548096,22.0430717468262,34.9182357788086,4.83842754364014,238.665679931641,1.15476655960083,10.5471715927124,0.5
-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%2C1-3H3,0.334694504737854,19.1368980407715,0.399791419506073,-0.587797701358795,0.125235885381699,4.09439373016357,-0.0941616594791412,5.0,0.944731712341309,0.600208580493927,0.665305495262146,329.082550048828,165.551193237305,1.1684238910675,197.75032043457,163.531356811523,0.0510734468698502,-46.5755348205566,162.775329589844,81.88720703125,25.2626495361328,296.883422851562,12.4957590103149,36.2251014709473,0.198576733469963
-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,0.449281543493271,10.6616563796997,0.456758350133896,-0.841252148151398,0.116388998925686,6.44724178314209,-0.118575140833855,2.0,0.831648468971252,0.543241679668427,0.550718486309052,255.711441040039,208.611907958984,1.03118658065796,212.083557128906,47.0995330810547,0.0580223686993122,-55.0572052001953,118.732788085938,96.863380432129,26.94114112854,252.239776611328,12.5094003677368,33.9843444824219,0.192016020417213
-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%29,0.330725699663162,14.8920698165894,0.15980538725853,-0.381428778171539,0.164234414696693,7.40123796463013,-0.0465104840695858,4.0,4.21814680099487,0.840194642543793,0.669274270534515,296.776519775391,146.653793334961,0.77187979221344,70.862548828125,150.122711181641,0.0484327897429466,-20.6241588592529,131.599700927734,65.0307388305664,21.4765663146973,372.567749023438,9.52336025238037,30.4279308319092,0.241165667772293
-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%2C1-3H3,0.208496034145355,32.3397598266602,0.0630951151251793,-0.315341383218765,0.0719977170228958,4.51673698425293,-0.0249217860400677,3.0,0.283028870820999,0.936904907226562,0.791503965854645,482.252868652344,127.033866882324,1.1971161365509,38.4430160522461,355.218994140625,0.041774682700634,-15.1845140457153,293.830261230469,77.4000473022461,25.4527606964111,570.843688964844,15.5080289840698,49.3582382202148,0.230522707104683
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.599479079246521,8.23924160003662,0.0,-0.429905772209167,0.114832863211632,12.9360504150391,-0.0644820258021355,0.0,0.216680318117142,1.0,0.400520950555801,205.375930786133,307.396057128906,0.287226498126984,0.0,-102.020141601562,0.0268014315515757,-33.0645751953125,105.311019897461,157.624099731445,13.7430238723755,512.77197265625,7.04703760147095,33.8407592773438,0.181747555732727
-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%2C1-2H3,0.251256138086319,35.0581741333008,0.220873683691025,-0.628648579120636,0.118500828742981,4.64743137359619,-0.0551882609724998,7.0,0.0,0.779126286506653,0.748743832111359,465.296905517578,156.139785766602,1.87337410449982,137.259017944336,309.157104492188,0.0418283045291901,-34.2960090637207,289.152557373047,97.030990600586,25.9936428070068,484.177673339844,16.1534042358398,54.2618255615234,0.156761556863785
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.330008000135422,10.3636560440063,0.0,-0.154016733169556,0.125258550047874,2.99744534492493,-0.0321276374161243,1.0,3.4803454875946,1.0,0.669991970062256,238.853942871094,117.648742675781,0.312689304351807,0.0,121.205207824707,0.0288626421242952,-11.4535894393921,85.1520767211914,41.9420928955078,10.2896089553833,356.502685546875,3.66827344894409,17.136344909668,0.340375989675522
-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%2C1-3H3,0.310721009969711,23.7945194244385,0.0572374016046524,-0.456813424825668,0.199655324220657,1.25020635128021,-0.0351178869605064,2.0,0.0376733429729939,0.94276261329651,0.689279019832611,488.583251953125,220.249099731445,1.01335895061493,40.571720123291,268.334136962891,0.0335600525140762,-24.892692565918,346.323608398438,156.119674682617,23.7884521484375,668.260620117188,16.862024307251,45.841480255127,0.223976761102676
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.352358788251877,8.61044883728027,0.27831095457077,-0.373019069433212,0.230724766850471,8.54420375823975,-0.076829619705677,4.0,1.94460344314575,0.72168904542923,0.647641241550446,226.226150512695,123.081687927246,0.685615122318268,97.2162017822266,103.144470214844,0.0654599741101265,-26.8371887207031,79.0225677490234,42.9933967590332,22.8656826019287,252.091644287109,7.9871621131897,19.3295516967773,0.258414387702942
-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%2B1,0.368428081274033,64.8066940307617,0.0311033483594656,-1.26497137546539,0.0858671367168427,0.232952818274498,-0.038114856928587,8.0,0.138116896152496,0.968896627426147,0.631571888923645,686.126220703125,400.252410888672,2.16845679283142,33.7900123596191,285.873809814453,0.0308882743120193,-41.4071655273438,745.392883300781,434.825653076172,33.5563621520996,1052.58862304688,36.4549140930176,110.557304382324,0.109853610396385
-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,,35.3561744689941,,,,,,6.0,,,,,,,,,,,,,,,,55.0638236999512,
-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%29,0.569148302078247,36.3508987426758,0.325957536697388,-1.76538443565369,0.0952768325805664,4.04095458984375,-0.101971708238125,12.0,0.0383130870759487,0.674042463302612,0.430851668119431,350.257476806641,462.684631347656,1.33641588687897,264.984619140625,-112.42716217041,0.0599396601319313,-82.8970947265625,284.739044189453,376.135833740234,48.7274742126465,547.95751953125,39.6126136779785,63.4551010131836,0.0923783257603645
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.323588132858276,10.6616563796997,0.099497728049755,-0.220687374472618,0.156108051538467,17.076904296875,-0.0496485605835915,1.0,0.324019610881805,0.900502264499664,0.676411867141724,215.484420776367,103.085418701172,0.461313456296921,31.6969757080078,112.39900970459,0.0428543090820312,-15.8165340423584,68.6468353271484,32.8399047851562,13.6520900726318,286.872863769531,4.34914398193359,20.216344833374,0.538754999637604
-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%29,0.280421853065491,22.5313129425049,0.063584215939045,-0.40717625617981,0.120288386940956,2.28941130638123,-0.038045234978199,5.0,0.0,0.936415791511536,0.719578146934509,348.976715087891,135.997314453125,1.04483699798584,30.8366947174072,212.979400634766,0.0343226529657841,-18.4509506225586,169.244644165039,65.9551696777344,16.6455955505371,454.137329101562,8.07268142700195,32.4286880493164,0.18077327311039
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.503844201564789,15.6984844207764,0.356539040803909,-0.922870934009552,0.114851489663124,6.39452600479126,-0.122886039316654,4.0,1.50158333778381,0.643460929393768,0.496155798435211,221.901000976562,225.339553833008,0.908788442611694,159.458724975586,-3.43855500221252,0.0506412163376808,-54.9596176147461,99.2431259155273,100.780982971191,22.6488056182861,287.781829833984,10.1294641494751,27.8695163726807,0.212026298046112
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.363566845655441,10.6616563796997,0.231879234313965,-0.300491183996201,0.263501137495041,16.2056560516357,-0.0655243545770645,0.0,5.6135048866272,0.768120765686035,0.636433184146881,211.0498046875,120.563659667969,0.526017606258392,76.8942794799805,90.4861450195312,0.047885574400425,-21.7287578582764,69.9869537353516,39.9805335998535,15.8795013427734,254.719192504883,5.26585674285889,19.2583446502686,0.436047166585922
-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%29,0.545154809951782,15.4544839859009,0.159351482987404,-0.896430730819702,0.168767645955086,1.55176067352295,-0.0661526694893837,3.0,1.21011340618134,0.840648531913757,0.454845160245895,333.564086914062,399.793365478516,0.747929096221924,116.861602783203,-66.2292709350586,0.0518847443163395,-48.5135536193848,244.621719360352,293.191467285156,38.0500679016113,616.495849609375,27.9043006896973,41.0455169677734,0.198138728737831
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.363407015800476,8.07244873046875,0.0,-0.102739945054054,0.290856301784515,34.1819496154785,-0.035135418176651,0.0,7.47026538848877,1.0,0.636592984199524,219.368942260742,125.229476928711,0.179973229765892,0.0,94.1394577026367,0.022532295435667,-12.1076097488403,75.5941925048828,43.153881072998,7.76459360122681,344.598419189453,2.67566657066345,13.8875513076782,0.491586685180664
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.14347842335701,21.295726776123,0.0,-0.0875513851642609,0.0736788734793663,0.841401398181915,-0.0162731558084488,1.0,1.35446989536285,1.0,0.856521606445312,350.158020019531,58.6559906005859,0.52265453338623,0.0,291.502044677734,0.0244545638561249,-6.65269374847412,143.149505615234,23.9793910980225,9.99736881256104,408.814025878906,4.08706426620483,29.0842742919922,0.266992032527924
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.229227438569069,12.8480701446533,0.42776483297348,-0.266531318426132,0.180464118719101,11.9376726150513,-0.089909665286541,3.0,6.53928232192993,0.57223516702652,0.770772576332092,312.272064208984,92.8695755004883,0.896206140518188,173.30534362793,219.402481079102,0.0761123821139336,-36.4261474609375,126.514404296875,37.6253318786621,30.836296081543,231.836288452148,12.4930667877197,16.1139297485352,0.338318467140198
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.369284301996231,11.158863067627,0.369380563497543,-0.393297582864761,0.205735564231873,11.8632001876831,-0.085769273340702,2.0,4.37834310531616,0.630619466304779,0.630715668201447,220.230392456055,128.94499206543,0.671728909015656,128.978591918945,91.2854080200195,0.0530049987137318,-29.9485187530518,76.8990325927734,45.0244140625,18.5080413818359,220.19677734375,6.46255207061768,22.7851371765137,0.338392823934555
-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%29,0.41551086306572,16.4764842987061,0.260537505149841,-0.575923502445221,0.171884596347809,8.7861557006836,-0.0866892337799072,4.0,0.616231441497803,0.739462494850159,0.584489166736603,235.58967590332,167.479690551758,0.810137808322906,105.014686584473,68.109977722168,0.0424114279448986,-34.9417762756348,94.9589767456055,67.5059356689453,17.094747543335,298.0546875,6.89036893844604,26.4475154876709,0.2820063829422
-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%29,0.316671669483185,17.4476909637451,0.106353245675564,-0.345432460308075,0.200870364904404,9.89942455291748,-0.0368030220270157,2.0,2.31514883041382,0.893646776676178,0.683328330516815,443.194854736328,205.387725830078,0.745389640331268,68.9788589477539,237.807113647461,0.0336663499474525,-23.869800567627,287.448455810547,133.210906982422,21.8354091644287,579.603698730469,14.1620664596558,28.9723091125488,0.319197446107864
-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%29,0.512777209281921,29.5117263793945,0.256441920995712,-0.849739730358124,0.176587790250778,6.66661024093628,-0.0799419432878494,5.0,1.05515515804291,0.74355810880661,0.487222820520401,307.257629394531,323.373016357422,0.807392716407776,161.720138549805,-16.115364074707,0.0234694425016642,-50.4138412475586,193.766082763672,203.928924560547,14.8005504608154,468.910522460938,9.33368015289307,46.0302734375,0.197710931301117
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.208436548709869,25.4417610168457,0.194993793964386,-0.278733372688293,0.193568557500839,7.4767918586731,-0.0488810539245605,3.0,0.840070843696594,0.805006206035614,0.79156345129013,366.044342041016,96.3877410888672,1.05852437019348,90.17138671875,269.656585693359,0.0397621877491474,-22.6041679382324,169.270645141602,44.5727844238281,18.3873119354248,372.260711669922,8.5028829574585,37.4002380371094,0.247911497950554
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.331206530332565,19.6981048583984,0.0157116651535034,-0.330505430698395,0.0861977115273476,2.17889857292175,-0.0265465322881937,3.0,0.20873174071312,0.984288334846497,0.668793439865112,329.721069335938,163.287750244141,0.667377710342407,7.74598932266235,166.433334350586,0.0356476567685604,-13.0876750946045,162.555404663086,80.5023040771484,17.5746097564697,485.262847900391,8.66443824768066,37.94189453125,0.281293779611588
-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%29,0.210933685302734,22.0108985900879,0.145616754889488,-0.29626676440239,0.115472048521042,2.56230211257935,-0.0474937967956066,1.0,0.631870567798615,0.85438323020935,0.789066314697266,353.703582763672,94.5522537231445,1.10828256607056,65.2735595703125,259.151306152344,0.0411126278340816,-21.2893695831299,158.549682617188,42.3835983276367,18.4289741516113,382.982269287109,8.26089477539062,31.9031028747559,0.246498793363571
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.358156621456146,7.42565584182739,0.174899607896805,-0.289247095584869,0.153498813509941,7.76102590560913,-0.0621236488223076,2.0,4.56722784042358,0.825100421905518,0.641843378543854,213.573974609375,119.176940917969,0.518352389335632,58.1980056762695,94.3970413208008,0.0553417839109898,-20.6717014312744,71.0669403076172,39.6562347412109,18.4150295257568,274.552917480469,6.12761783599854,18.0943431854248,0.372716456651688
-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%2C1-5H3,0.35936564207077,38.7434158325195,0.0465681366622448,-0.626211643218994,0.148414939641953,0.0,-0.0301922298967838,3.0,0.140023499727249,0.953431844711304,0.64063435792923,504.711730957031,283.119476318359,1.11633563041687,36.6878280639648,221.592254638672,0.0282159335911274,-23.7863788604736,397.627624511719,223.050338745117,22.2293930053711,751.143371582031,17.5130081176758,63.8545837402344,0.1786098331213
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.324454218149185,13.6432771682739,0.215007126331329,-0.317256808280945,0.238686218857765,5.36756181716919,-0.0583337545394897,3.0,0.983333110809326,0.78499287366867,0.675545752048492,244.817611694336,117.582122802734,0.660560071468353,77.9185256958008,127.235481262207,0.0420321226119995,-21.14013671875,88.7218322753906,42.6117286682129,15.2324295043945,284.481201171875,5.52022838592529,21.0387229919434,0.342060387134552
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,7.24682807922363,,,,,,1.0,,,,,,,,,,,,,,,,13.0711717605591,
-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%29,0.387755513191223,22.795726776123,0.169614017009735,-0.689892053604126,0.155233219265938,4.42527198791504,-0.075014740228653,4.0,0.673698782920837,0.830385982990265,0.612244486808777,380.855072021484,241.208648681641,1.08930134773254,105.510726928711,139.646438598633,0.0446872152388096,-46.663948059082,236.916137695312,150.047149658203,27.7982959747314,516.552978515625,17.2923126220703,43.046272277832,0.185648679733276
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.249256014823914,16.2628974914551,0.123500026762486,-0.148542150855064,0.261582762002945,23.4749660491943,-0.0417492911219597,1.0,0.641661167144775,0.876499950885773,0.750743985176086,288.937438964844,95.9307022094727,0.447399944067001,47.5312232971191,193.006744384766,0.0238155741244555,-16.0679721832275,111.202819824219,36.9206695556641,9.16585540771484,337.3369140625,3.52764582633972,25.9771022796631,0.49388512969017
-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%29,0.592855751514435,33.9497261047363,0.155703067779541,-1.46810054779053,0.120115883648396,1.10022866725922,-0.0744556859135628,8.0,2.89003753662109,0.844296932220459,0.407144278287888,347.651794433594,506.226837158203,1.00821948051453,132.951507568359,-158.575042724609,0.035227969288826,-63.5761184692383,296.852416992188,432.256256103516,30.0804100036621,720.927124023438,25.6850185394287,59.0562744140625,0.144153594970703
-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%29,0.843747138977051,8.80882835388184,0.431288868188858,-1.71630322933197,0.13060587644577,5.04985809326172,-0.164044469594955,4.0,1.49919319152832,0.56871110200882,0.156252831220627,78.5398483276367,424.106079101562,0.317840754985809,216.785598754883,-345.566223144531,0.031960591673851,-82.456283569336,39.4777336120605,213.175186157227,16.0648612976074,285.860321044922,8.07493686676025,34.7951736450195,0.162827834486961
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.301969438791275,18.0161056518555,0.206529453396797,-0.328564077615738,0.214491844177246,10.3652019500732,-0.0656018033623695,3.0,0.809457540512085,0.793470561504364,0.698030531406403,289.735748291016,125.340270996094,0.759506523609161,85.7254257202148,164.395462036133,0.0356924422085285,-27.2297344207764,120.262351989746,52.0257377624512,14.8150768280029,329.3505859375,6.14938306808472,27.2258949279785,0.307399660348892
-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%29,0.394261330366135,18.5408973693848,0.42643404006958,-0.702621936798096,0.154790803790092,4.34884071350098,-0.103098750114441,6.0,1.69405090808868,0.57356595993042,0.605738699436188,296.257843017578,192.827392578125,1.07950043678284,208.562591552734,103.430450439453,0.0563501641154289,-50.4240760803223,144.89533996582,94.3090362548828,27.5600337982178,280.522644042969,13.4792060852051,29.2631015777588,0.18759723007679
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.287875324487686,16.9228973388672,0.0,-0.206446602940559,0.105061553418636,0.0,-0.020599665120244,0.0,0.41630956530571,1.0,0.712124645709991,305.737365722656,123.593879699707,0.510692298412323,0.0,182.143493652344,0.0293881185352802,-8.84407997131348,131.262603759766,53.0627136230469,12.6172380447388,429.331268310547,5.41697454452515,33.457103729248,0.288316011428833
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.312937468290329,19.1368980407715,0.0791583806276321,-0.383101880550385,0.0859557464718819,11.3270273208618,-0.0423650518059731,1.0,0.162191540002823,0.920841634273529,0.687062561511993,340.126495361328,154.917953491211,0.841110348701477,39.1869163513184,185.208541870117,0.0431136228144169,-20.972583770752,168.377731323242,76.691276550293,21.3431587219238,455.857543945312,10.5658130645752,37.3391036987305,0.302229881286621
-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,0.478123635053635,14.1244487762451,0.108563013374805,-0.582376658916473,0.193092212080956,0.518266439437866,-0.0546002462506294,2.0,1.48775994777679,0.891436994075775,0.521876394748688,249.228530883789,228.333877563477,0.635669529438019,51.8456153869629,20.8946590423584,0.0395911335945129,-26.0750255584717,119.022178649902,109.043678283691,18.9072380065918,425.716796875,9.02938556671143,29.7335510253906,0.244399026036263
-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%2C1-5H3,0.33168089389801,66.9135894775391,0.0301603265106678,-0.847947061061859,0.104098469018936,0.0624944157898426,-0.0391144528985023,3.0,0.294638067483902,0.969839692115784,0.66831910610199,652.127868652344,323.645324707031,1.70856761932373,29.4296379089355,328.482543945312,0.0244935713708401,-38.1668357849121,636.328918457031,315.804443359375,23.9001693725586,946.343566894531,23.3211460113525,113.044410705566,0.121911883354187
-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%29,0.369977414608002,20.2941055297852,0.465035617351532,-0.981487393379211,0.0891048386693001,2.27150559425354,-0.114947006106377,8.0,0.0504400841891766,0.534964382648468,0.630022585391998,334.757385253906,196.584487915039,1.67134320735931,247.092895507812,138.172897338867,0.0682084336876869,-61.0761566162109,177.87060546875,104.453567504883,36.2419967651367,284.248962402344,19.2568893432617,32.9958953857422,0.148254826664925
-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%2C1-2H3,0.739217817783356,12.105655670166,0.0,-1.02612006664276,0.163230746984482,6.56985950469971,-0.115431807935238,0.0,0.0,1.0,0.260782152414322,132.778854370117,376.377349853516,0.361995875835419,0.0,-243.598510742188,0.0142623083665967,-58.7728233337402,67.6051788330078,191.634872436523,7.26174306869507,509.156219482422,3.69736170768738,40.3743438720703,0.124163895845413
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.258483916521072,10.3636560440063,0.0,-0.171191215515137,0.0855061486363411,7.34418535232544,-0.0253523830324411,1.0,2.11477661132812,1.0,0.741516053676605,377.468505859375,131.581161499023,0.491098344326019,0.0,245.887344360352,0.0300099831074476,-12.9056224822998,192.15022277832,66.9813461303711,15.2765712738037,509.049652099609,7.77653360366821,15.3763437271118,0.154963120818138
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.274273335933685,10.9596557617188,0.0560199655592442,-0.137871935963631,0.141729697585106,10.3251256942749,-0.0361893773078918,0.0,0.454635232686996,0.943980038166046,0.725726664066315,244.974548339844,92.5830535888672,0.364808857440948,18.9099655151367,152.391494750977,0.0322242379188538,-12.2160005569458,82.6930236816406,31.2521152496338,10.8775367736816,318.647644042969,3.67179536819458,16.1783447265625,0.546015024185181
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.170746937394142,27.8549671173096,0.0,-0.135302737355232,0.0567370988428593,3.14879775047302,-0.0194485522806644,1.0,0.173209428787231,1.0,0.829253077507019,422.851593017578,87.0670471191406,0.657114028930664,0.0,335.784545898438,0.0248097945004702,-9.91717910766602,215.619918823242,44.3971099853516,12.6509771347046,509.918640136719,6.45096921920776,40.1250305175781,0.205598652362823
-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%2C4-5H2,0.323041379451752,28.2301406860352,0.310554087162018,-0.767973065376282,0.0888064578175545,0.905425667762756,-0.073005810379982,7.0,0.622772097587585,0.689445912837982,0.676958620548248,366.570281982422,174.925567626953,1.60934793949127,168.16374206543,191.644729614258,0.0483014658093452,-39.532341003418,198.496292114258,94.7214660644531,26.1550445556641,373.332122802734,14.1628475189209,44.731861114502,0.160570204257965
-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%29,0.397728472948074,10.3912420272827,0.234346702694893,-0.700454711914062,0.168795615434647,4.73219537734985,-0.0684537589550018,4.0,1.08291244506836,0.765653312206268,0.602271556854248,323.512542724609,213.641418457031,1.06068336963654,125.880256652832,109.871124267578,0.0511392243206501,-36.7702102661133,173.77604675293,114.758331298828,27.4696350097656,411.273712158203,14.7554235458374,22.168758392334,0.223942279815674
-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%2C1-2H3,0.321356624364853,23.1405181884766,0.0557242929935455,-0.378101050853729,0.199045017361641,6.68056201934814,-0.039715901017189,3.0,0.0751163735985756,0.944275677204132,0.678643345832825,353.16259765625,167.232376098633,0.798476696014404,28.9986419677734,185.930221557617,0.0296719670295715,-20.6679553985596,183.784042358398,87.0268859863281,15.4411430358887,491.396331787109,8.03549289703369,39.1194801330566,0.233412593603134
-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,,20.7040691375732,,,,,,7.0,,,,,,,,,,,,,,,,36.6379318237305,
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.521704435348511,10.4520702362061,0.0797209739685059,-0.592293262481689,0.10936301201582,4.99430847167969,-0.06522186845541,2.0,2.45804333686829,0.920279026031494,0.478295534849167,226.18034362793,246.707901000977,0.543010950088501,37.6991119384766,-20.5275592803955,0.0434709340333939,-30.8426532745361,106.958023071289,116.665260314941,20.5568943023682,435.189117431641,9.72111320495605,34.3479309082031,0.264956295490265
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.477988839149475,8.90844917297363,0.0,-0.248412579298019,0.243258088827133,7.72146224975586,-0.038101352751255,0.0,4.80428743362427,1.0,0.522011160850525,184.287002563477,168.745697021484,0.271291136741638,0.0,15.5413112640381,0.0270095504820347,-13.4510231018066,65.0593338012695,59.5727462768555,9.5352544784546,353.032684326172,3.36625647544861,19.6915512084961,0.243821561336517
-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%2918,0.347251892089844,21.0528984069824,0.148108497262001,-0.501569330692291,0.203545659780502,1.13824474811554,-0.0485703833401203,4.0,0.153629675507545,0.85189151763916,0.652748107910156,366.043243408203,194.729339599609,0.942826986312866,83.0551834106445,171.313903808594,0.0282899290323257,-27.2369403839111,205.267028808594,109.198883056641,15.8642168045044,477.717407226562,8.89621829986572,33.6631011962891,0.216043516993523
-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%29,0.314306765794754,20.5208988189697,0.294307291507721,-0.486534059047699,0.174916356801987,4.77481031417847,-0.0701021030545235,5.0,0.660106062889099,0.705692708492279,0.685693264007568,313.292846679688,143.606582641602,1.06142520904541,134.468826293945,169.686264038086,0.0387043170630932,-32.0296096801758,143.143310546875,65.6137619018555,17.6839790344238,322.430603027344,8.07979965209961,35.0611038208008,0.213853999972343
-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%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.522581934928894,13.9892416000366,0.28839099407196,-0.857251584529877,0.209901332855225,7.44848299026489,-0.093597561120987,5.0,1.41923952102661,0.71160900592804,0.477418094873428,219.304992675781,240.051284790039,0.783164143562317,132.474212646484,-20.7462844848633,0.0559378191828728,-42.99462890625,100.739128112793,110.269058227539,25.6953868865967,326.882049560547,11.803337097168,26.490758895874,0.211434304714203
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.42659455537796,14.8452768325806,0.0166707988828421,-0.281417012214661,0.0936203524470329,2.59373903274536,-0.0725718513131142,1.0,0.194319427013397,0.983329176902771,0.57340544462204,194.503662109375,144.704238891602,0.378265589475632,5.65486669540405,49.7994155883789,0.0262573920190334,-24.6169452667236,65.977180480957,49.0848236083984,8.9067153930664,333.553039550781,3.02122807502747,21.5947227478027,0.458673775196075
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.298049777746201,12.55006980896,0.316980957984924,-0.321020603179932,0.194774657487869,7.60103893280029,-0.0846254304051399,3.0,7.78171920776367,0.683019042015076,0.701950252056122,230.183639526367,97.7365341186523,0.756049811840057,103.944450378418,132.447113037109,0.0587652549147606,-27.7503852844238,75.4818572998047,32.0497817993164,19.2703132629395,223.975723266602,6.31912469863892,18.3139305114746,0.366119414567947
-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%29,0.216436430811882,36.6909332275391,0.130435317754745,-0.422661423683167,0.140999615192413,0.677088379859924,-0.0401061214506626,6.0,0.0,0.869564712047577,0.783563554286957,518.054138183594,143.097244262695,1.53015875816345,86.2374877929688,374.956878662109,0.0310977343469858,-26.5162162780762,342.51220703125,94.6089324951172,20.5603103637695,574.913879394531,13.5934772491455,44.5110664367676,0.166259571909904
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.351746797561646,14.7364835739136,0.250213295221329,-0.438044220209122,0.168862283229828,7.84668684005737,-0.0792604237794876,3.0,2.48042464256287,0.749786734580994,0.648253202438354,252.591583251953,137.057998657227,0.807295322418213,97.4954986572266,115.533584594727,0.0513610169291496,-30.8837909698486,98.4221954345703,53.4045867919922,20.0127983093262,292.154083251953,7.79797792434692,23.167516708374,0.315609008073807
-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%2C1-3H3,0.382993042469025,13.118483543396,0.028327826410532,-0.330227911472321,0.163795292377472,2.94910001754761,-0.0382653176784515,2.0,2.579922914505,0.971672177314758,0.617006957530975,357.316558837891,221.796142578125,0.532001614570618,16.4050045013428,135.520416259766,0.0342146903276443,-22.1599311828613,206.926559448242,128.444961547852,19.8141613006592,562.707702636719,11.4746332168579,20.7615165710449,0.293639183044434
-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%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%2C17H2,0.570268034934998,11.4884490966797,0.146841645240784,-0.75006228685379,0.148967191576958,4.0234203338623,-0.077862337231636,3.0,0.84326708316803,0.853158354759216,0.429731965065002,211.562408447266,280.750061035156,0.565217971801758,72.2919769287109,-69.1876525878906,0.0336739085614681,-38.3325996398926,104.154815673828,138.216751098633,16.5780849456787,420.0205078125,8.1615982055664,38.1115493774414,0.228440493345261
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.442176997661591,9.29282760620117,0.306960582733154,-0.387964427471161,0.250124216079712,14.5852346420288,-0.087950736284256,2.0,9.56147384643555,0.693039417266846,0.557823002338409,172.492584228516,136.731994628906,0.489431798458099,94.9197540283203,35.7605857849121,0.0654368549585342,-27.1965293884277,53.3389434814453,42.280891418457,20.2346820831299,214.304824829102,6.25706100463867,15.6091718673706,0.39274725317955
-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%29,0.453271627426147,22.7653121948242,0.448752641677856,-1.28751587867737,0.083375409245491,3.65239453315735,-0.119320422410965,8.0,0.141590386629105,0.551247358322144,0.546728372573853,297.752044677734,246.854843139648,1.55297935009003,244.393768310547,50.8971977233887,0.0651542022824287,-64.9827194213867,162.157806396484,134.438842773438,35.4834289550781,300.213104248047,19.3245182037354,37.6026878356934,0.138348758220673
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.349846035242081,9.70365619659424,0.152214884757996,-0.202943339943886,0.245679840445518,30.3017425537109,-0.0548364594578743,1.0,12.3466272354126,0.847785115242004,0.650153994560242,251.919540405273,135.557189941406,0.377149969339371,58.9797286987305,116.362342834473,0.0481030382215977,-21.2478523254395,97.6129608154297,52.5252571105957,18.6388072967529,328.497009277344,7.2221040725708,16.6963443756104,0.513765335083008
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.360771626234055,10.9320697784424,0.103443123400211,-0.316117793321609,0.242122560739517,8.42989349365234,-0.0424454659223557,1.0,4.77777242660522,0.896556854248047,0.639228403568268,244.249542236328,137.851043701172,0.560109078884125,39.5256767272949,106.398483276367,0.0498763062059879,-16.2184371948242,93.3278884887695,52.672966003418,19.0577659606934,342.574920654297,7.28198385238647,25.0699291229248,0.425906836986542
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.242888510227203,10.3636560440063,0.0,-0.0841955691576004,0.128855422139168,1.94926714897156,-0.0249207317829132,1.0,2.6424560546875,1.0,0.757111489772797,232.214752197266,74.4966812133789,0.26244729757309,0.0,157.718063354492,0.0246421173214912,-7.64347362518311,71.2229156494141,22.8489856719971,7.55801868438721,306.71142578125,2.31813073158264,13.6163444519043,0.479591101408005
-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%29,0.365339130163193,19.0188980102539,0.0690485015511513,-0.508505642414093,0.190481677651405,5.79886341094971,-0.0312582552433014,2.0,0.179711759090424,0.930951476097107,0.634660840034485,470.594543457031,270.895233154297,0.883367240428925,51.1987571716309,199.699310302734,0.0196145195513964,-23.177677154541,348.941040039062,200.866058349609,14.543966293335,690.291015625,10.7842025756836,38.9811019897461,0.237873703241348
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.353314280509949,11.0948629379272,0.135643973946571,-0.325112104415894,0.134866386651993,7.47767400741577,-0.0511041544377804,1.0,3.90841221809387,0.86435604095459,0.646685719490051,286.182525634766,156.354736328125,0.595066130161285,60.027515411377,129.82780456543,0.0488980114459991,-22.6154937744141,126.646438598633,69.1927947998047,21.6391925811768,382.509765625,9.5761489868164,29.023136138916,0.335337489843369
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.335925161838531,8.47524166107178,0.0,-0.127538040280342,0.281850904226303,3.93035578727722,-0.0392622388899326,1.0,1.29498624801636,1.0,0.664074838161469,194.919464111328,98.6008682250977,0.252124011516571,0.0,96.3185958862305,0.0252343378961086,-11.5242652893066,57.2128257751465,28.9413585662842,7.4067907333374,293.520324707031,2.17404365539551,11.3247575759888,0.405615746974945
-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%2C1-4H3,0.312736630439758,35.6897621154785,0.0939426645636559,-0.523006856441498,0.182491928339005,2.27054882049561,-0.0453962162137032,3.0,5.00848245620728,0.906057357788086,0.687263369560242,473.713012695312,215.561340332031,1.14934861660004,64.7522659301758,258.151672363281,0.038248036056757,-31.2904472351074,326.518218994141,148.580902099609,26.3633899688721,624.522094726562,18.1716079711914,50.0242385864258,0.204955026507378
-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%2C1-3H3,0.331681579351425,29.2665538787842,0.0271497014909983,-0.472650468349457,0.0930694490671158,0.0,-0.0175798591226339,3.0,0.0,0.972850322723389,0.668318390846252,455.301605224609,225.962875366211,0.95236223936081,18.4961261749268,229.338714599609,0.0334619209170341,-11.9765338897705,310.180816650391,153.940490722656,22.7964172363281,662.768371582031,15.5303897857666,47.5914459228516,0.254213362932205
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.38926637172699,15.9212770462036,0.254467934370041,-0.448067963123322,0.205271109938622,7.27356910705566,-0.0748733431100845,4.0,0.34859699010849,0.745532095432281,0.61073362827301,248.759780883789,158.553283691406,0.702989459037781,103.648109436035,90.2064971923828,0.0350834168493748,-30.4968910217285,101.323112487793,64.5808258056641,14.2899341583252,303.664947509766,5.82047700881958,23.6007232666016,0.290560126304626
-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%2B1,0.361327677965164,18.3141040802002,0.332877039909363,-0.692955136299133,0.114248722791672,3.01737666130066,-0.0714516788721085,4.0,5.02197504043579,0.667122960090637,0.638672351837158,328.391571044922,185.786911010742,1.22484743595123,171.158218383789,142.60466003418,0.0713064596056938,-36.7389183044434,168.851867675781,95.5276260375977,36.6642456054688,343.020263671875,18.8519649505615,35.0678939819336,0.190218016505241
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.625608503818512,0.839999973773956,0.0,-0.0824122950434685,0.5,42.0889625549316,-0.0412061475217342,0.0,11.1642713546753,1.0,0.374391496181488,106.988311767578,178.777572631836,0.0493191219866276,0.0,-71.7892532348633,0.0246595609933138,-11.7753105163574,30.5736083984375,51.0885276794434,7.04686069488525,285.765869140625,2.01375246047974,7.88000011444092,0.5
-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%2B1,0.453919261693954,57.3606605529785,0.0863467752933502,-1.47250854969025,0.0908816307783127,0.13996396958828,-0.0491011403501034,7.0,0.0182728357613087,0.913653254508972,0.546080708503723,630.837036132812,524.371337890625,1.77147924900055,99.7485122680664,106.465690612793,0.0361823551356792,-56.7220458984375,728.748168945312,605.758117675781,41.7981567382812,1055.45983886719,48.2855796813965,102.603340148926,0.113147720694542
-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%29,0.681829750537872,36.3508987426758,0.282917767763138,-2.14003109931946,0.0951677933335304,9.4969720840454,-0.122247621417046,12.0,0.13394233584404,0.71708220243454,0.318170249462128,293.671691894531,629.330078125,0.99862790107727,261.133605957031,-335.658386230469,0.0345266759395599,-112.834770202637,271.059509277344,580.872802734375,31.8681831359863,661.8681640625,29.4143905639648,63.4551010131836,0.0908154621720314
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.365184009075165,30.232105255127,0.1635861992836,-0.496035993099213,0.242115512490273,3.94949984550476,-0.0732816159725189,4.0,5.4329047203064,0.8364138007164,0.634815990924835,315.771209716797,181.650436401367,0.862281918525696,81.3713150024414,134.120788574219,0.0441764742136002,-36.4518623352051,157.071441650391,90.3568649291992,21.9743347167969,416.050354003906,10.9305095672607,34.115894317627,0.222961068153381
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.371045917272568,14.7640695571899,0.11402602493763,-0.364264994859695,0.162219822406769,7.99985551834106,-0.0554211735725403,0.0,0.9182870388031,0.885973989963531,0.62895405292511,274.58642578125,161.989837646484,0.617459833621979,49.7810554504395,112.596580505371,0.0415020473301411,-24.1955699920654,119.877914428711,70.7209243774414,18.1188087463379,386.795196533203,7.91024208068848,25.8719291687012,0.321401596069336
-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%2C3-6H2,0.397728472948074,21.2084846496582,0.234346702694893,-0.700454711914062,0.168795615434647,4.73219537734985,-0.0684537589550018,5.0,1.08291244506836,0.765653312206268,0.602271556854248,323.512542724609,213.641418457031,1.06068336963654,125.880256652832,109.871124267578,0.0511392243206501,-36.7702102661133,173.77604675293,114.758331298828,27.4696350097656,411.273712158203,14.7554235458374,34.0115165710449,0.223942279815674
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.315162509679794,9.17886257171631,0.0900456011295319,-0.188248157501221,0.207780539989471,14.8874959945679,-0.0390053726732731,1.0,3.35546779632568,0.90995442867279,0.684837520122528,223.775054931641,102.981376647949,0.409056901931763,29.4229793548584,120.793678283691,0.0412234477698803,-12.7452573776245,73.1199417114258,33.6498260498047,13.4700269699097,297.333465576172,4.40141773223877,19.4211368560791,0.505981922149658
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.39346569776535,10.3636560440063,0.134906783699989,-0.272328794002533,0.303674966096878,18.761531829834,-0.0754176154732704,2.0,4.42038631439209,0.865093231201172,0.60653430223465,214.738586425781,139.303359985352,0.419799655675888,47.7626647949219,75.4352264404297,0.0316222831606865,-26.701000213623,76.0264739990234,49.3192367553711,11.1956157684326,306.279296875,3.9637176990509,16.1783447265625,0.564998209476471
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.305248290300369,16.9228973388672,0.294799566268921,-0.45743802189827,0.140327051281929,6.78960800170898,-0.079609788954258,4.0,0.260763019323349,0.705200433731079,0.694751679897308,261.143005371094,114.736610412598,1.04113876819611,110.809143066406,146.406387329102,0.0531405508518219,-29.9236965179443,98.1583251953125,43.1271514892578,19.9744491577148,265.070465087891,7.50798797607422,25.3031024932861,0.262275755405426
-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%29,0.387350291013718,15.5316905975342,0.166085302829742,-0.399199932813644,0.21260978281498,12.200249671936,-0.0453017763793468,2.0,8.01923561096191,0.833914697170258,0.61264967918396,350.887878417969,221.850311279297,0.631391584873199,95.1233978271484,129.037582397461,0.044154979288578,-25.9460582733154,200.966888427734,127.062141418457,25.2892417907715,477.614807128906,14.4841146469116,36.9703102111816,0.337852209806442
-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%2C1H3,0.401794970035553,27.6121406555176,0.0963262617588043,-0.733444809913635,0.161237567663193,1.05062246322632,-0.0393767282366753,4.0,1.88123118877411,0.903673708438873,0.598205029964447,538.327392578125,361.577087402344,1.09197580814362,86.6844329833984,176.750274658203,0.0316931791603565,-35.4352951049805,484.443206787109,325.384857177734,28.5208358764648,813.220031738281,25.6660270690918,49.9838600158691,0.170793071389198
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.273009449243546,10.9320697784424,0.0,-0.120482534170151,0.140554934740067,4.71219968795776,-0.016327140852809,0.0,2.75489544868469,1.0,0.726990580558777,239.758758544922,90.0374908447266,0.320830166339874,0.0,149.721267700195,0.0321821495890617,-5.38462972640991,79.0715408325195,29.6940269470215,10.6135520935059,329.796234130859,3.50030946731567,20.7479305267334,0.139904662966728
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.75333571434021,3.98441410064697,0.444268971681595,-0.646868526935577,0.354477733373642,13.026743888855,-0.14242148399353,2.0,8.27170276641846,0.555730998516083,0.246664300560951,70.2232360839844,214.468292236328,0.211803808808327,126.479614257812,-144.245056152344,0.0529550202190876,-40.5461883544922,19.9919605255127,61.0573043823242,15.0758457183838,158.2119140625,4.29196548461914,10.8175859451294,0.382776528596878
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.34082418680191,6.559241771698,0.0,-0.114601768553257,0.181896656751633,6.96095895767212,-0.0296481158584356,0.0,4.86492729187012,1.0,0.65917581319809,169.211547851562,87.4901504516602,0.221647158265114,0.0,81.7213973999023,0.036975834518671,-7.61072158813477,43.4368896484375,22.458869934082,9.49175930023193,256.701690673828,2.4365508556366,11.0407581329346,0.293559193611145
-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%2C2-3H3,0.318117499351501,34.4417953491211,0.112413585186005,-0.495640248060226,0.166522175073624,0.805301189422607,-0.0521260350942612,3.0,0.534163534641266,0.887586414813995,0.681882500648499,493.824188232422,230.38298034668,1.06240117549896,81.4107284545898,263.441223144531,0.0300920493900776,-37.7500495910645,357.631042480469,166.845016479492,21.7928791046143,642.796447753906,15.7825593948364,59.7962036132812,0.189779549837112
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.42260354757309,12.6080703735352,0.0644278004765511,-0.428311109542847,0.122446238994598,4.3363823890686,-0.0454792156815529,1.0,3.69475102424622,0.93557220697403,0.57739645242691,303.684814453125,222.270645141602,0.58519458770752,33.8861503601074,81.4141616821289,0.0438387431204319,-23.9200401306152,159.724670410156,116.904457092285,23.0572242736816,492.069305419922,12.1270732879639,31.869930267334,0.305756390094757
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.820542931556702,5.54220676422119,0.100797511637211,-0.632883608341217,0.557038903236389,8.29987907409668,-0.123715706169605,0.0,7.86563682556152,0.899202466011047,0.179457068443298,57.3340644836426,262.152191162109,0.138414978981018,32.2034187316895,-204.818130493164,0.0402725525200367,-39.5254707336426,18.3174457550049,83.7540283203125,12.8665266036987,287.282836914062,4.11067867279053,10.2177934646606,0.216338753700256
-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%29,0.531682848930359,16.1590690612793,0.143216341733932,-0.769049227237701,0.322192192077637,8.39638423919678,-0.0647230818867683,2.0,0.0,0.85678368806839,0.468317151069641,263.400482177734,299.039916992188,0.677394330501556,80.5506591796875,-35.6394309997559,0.0420686192810535,-36.4028778076172,148.147079467773,168.192138671875,23.6610908508301,481.889739990234,13.3079538345337,36.6409301757812,0.186718568205833
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.442501395940781,4.53562116622925,0.0,-0.117413401603699,0.333176523447037,26.3144702911377,-0.0587067008018494,0.0,3.37390065193176,1.0,0.557498574256897,135.841491699219,107.820983886719,0.147926777601242,0.0,28.0205020904541,0.0262841023504734,-14.3046188354492,33.0994720458984,26.2719268798828,6.40444898605347,243.662460327148,1.56052386760712,6.46437883377075,0.5
-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%2C1-3H3,0.208838567137718,29.9453125,0.230799928307533,-0.558461129665375,0.0814542099833488,4.37185621261597,-0.061191700398922,2.0,1.78932046890259,0.769200086593628,0.791161417961121,597.638427734375,157.755355834961,2.11566710472107,174.344833374023,439.883087158203,0.0523544102907181,-46.2238311767578,451.452392578125,119.167427062988,39.5481986999512,581.049011230469,29.8744659423828,52.2846870422363,0.134424090385437
-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%2C7H2,0.399311453104019,14.078483581543,0.115649610757828,-0.420803368091583,0.117761731147766,5.61260414123535,-0.0509578734636307,2.0,3.5690290927887,0.884350419044495,0.600688517093658,293.715972900391,195.249526977539,0.633019030094147,56.5486679077148,98.4664459228516,0.0494238883256912,-24.9166412353516,143.616973876953,95.4702835083008,24.166576385498,432.416839599609,11.8166217803955,34.2215156555176,0.286995559930801
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.456297129392624,7.15524196624756,0.191226854920387,-0.447882443666458,0.221953719854355,10.4598379135132,-0.0793475732207298,1.0,4.6940279006958,0.808773159980774,0.543702900409698,199.707046508789,167.602111816406,0.533676326274872,70.2393798828125,32.1049346923828,0.0511142760515213,-29.145092010498,73.3542327880859,61.5617942810059,18.7747421264648,297.069793701172,6.8961353302002,19.1667575836182,0.365456938743591
-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%29,0.546513736248016,26.3368988037109,0.430232167243958,-1.32569873332977,0.121322743594646,14.7725019454956,-0.113223999738693,9.0,1.52999007701874,0.569767832756042,0.453486263751984,346.390167236328,417.448120117188,1.10003852844238,328.627807617188,-71.0579528808594,0.0473739355802536,-86.4848251342773,264.586090087891,318.862854003906,36.1860275268555,435.210479736328,27.6402740478516,52.3251037597656,0.135082826018333
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.236934080719948,14.0052766799927,0.0,-0.158693268895149,0.130058914422989,2.0658016204834,-0.0174939073622227,3.0,0.785314083099365,1.0,0.763065934181213,290.296142578125,90.1377563476562,0.511084854602814,0.0,200.158401489258,0.037966400384903,-6.65527534484863,110.438499450684,34.2914581298828,14.4437055587769,380.433898925781,5.49487543106079,24.7147235870361,0.279443323612213
-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,,15.9924840927124,,,,,,2.0,,,,,,,,,,,,,,,,40.0155143737793,
-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%2920,0.826937854290009,5.15799999237061,0.0696855634450912,-1.50018227100372,0.125341817736626,7.71003532409668,-0.135170459747314,1.0,0.23650985956192,0.930314421653748,0.173062115907669,123.15291595459,588.458129882812,0.313959151506424,49.5890159606934,-465.305236816406,0.0315180346369743,-96.1887969970703,87.636978149414,418.753356933594,22.4285831451416,662.022033691406,15.9604272842407,40.2019996643066,0.161628842353821
-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%2C1H3,0.524129211902618,17.0856914520264,0.0704117193818092,-0.749623715877533,0.143894895911217,9.27733325958252,-0.053802240639925,3.0,0.941262483596802,0.929588258266449,0.475870788097382,357.167785644531,393.388458251953,0.680603265762329,52.8479537963867,-36.2206497192383,0.029423737898469,-40.3816070556641,268.074523925781,295.260162353516,22.0841693878174,697.708312988281,16.5754108428955,44.2943077087402,0.200345665216446
-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%29,0.388933748006821,26.9245548248291,0.133003294467926,-0.54325544834137,0.189398601651192,0.38000351190567,-0.0459770299494267,2.0,0.214427903294563,0.866996705532074,0.611066222190857,401.356292724609,255.456787109375,0.853525996208191,87.3583068847656,145.899520874023,0.0249726288020611,-30.198314666748,263.616058349609,167.787353515625,16.4023494720459,569.454772949219,10.7732772827148,43.4754447937012,0.247099101543427
-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%2C15H2,0.418070822954178,11.0948629379272,0.211699768900871,-0.512353897094727,0.158551320433617,5.16758584976196,-0.0719110146164894,3.0,0.862616956233978,0.788300216197968,0.581929206848145,256.638580322266,184.37483215332,0.713165521621704,93.362434387207,72.2637405395508,0.0455745160579681,-31.7137222290039,113.181045532227,81.311767578125,20.0989723205566,347.650970458984,8.86391639709473,33.3451385498047,0.246772617101669
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.344134539365768,13.118483543396,0.0,-0.150106310844421,0.142807096242905,1.56253528594971,-0.0154247656464577,0.0,2.09454011917114,1.0,0.655865490436554,273.428527832031,143.46875,0.286078661680222,0.0,129.959762573242,0.022965369746089,-6.43054294586182,113.991600036621,59.8117294311523,9.57419967651367,416.897277832031,3.99145770072937,23.841516494751,0.134284555912018
-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%29,0.389571696519852,16.4764842987061,0.208569094538689,-0.546645402908325,0.168458580970764,5.69513988494873,-0.0844404622912407,4.0,0.317867696285248,0.79143089056015,0.610428333282471,245.718811035156,156.816284179688,0.856550455093384,83.9563827514648,88.9025421142578,0.0375294871628284,-33.9902496337891,98.9104461669922,63.1240577697754,15.1069355010986,318.578704833984,6.08107137680054,26.4475154876709,0.278909027576447
-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%2C5-6H2,0.395759969949722,17.2208976745605,0.519736349582672,-0.93424129486084,0.0923461243510246,4.28419160842896,-0.113897316157818,1.0,1.73440968990326,0.480263620615005,0.604240000247955,316.113739013672,207.045471191406,1.42638468742371,271.904876708984,109.068252563477,0.0714451223611832,-59.5864295959473,165.377807617188,108.317749023438,37.3771705627441,251.254333496094,19.5542125701904,42.3071022033691,0.163337752223015
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.42180347442627,6.75603485107422,0.0,-0.0815272107720375,0.234540984034538,63.1781158447266,-0.0465671792626381,0.0,5.93048620223999,1.0,0.57819652557373,180.321914672852,131.54768371582,0.11175524443388,0.0,48.7742385864258,0.0178502630442381,-14.5228881835938,56.2369270324707,41.0257225036621,5.56695413589478,311.869598388672,1.73616373538971,9.9039649963379,0.74269026517868
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.323718845844269,21.7128982543945,0.0990102663636208,-0.421984761953354,0.281941384077072,2.66727018356323,-0.0428752042353153,2.0,0.895534336566925,0.900989711284637,0.676281154155731,340.323303222656,162.904251098633,0.881568431854248,49.8246955871582,177.419052124023,0.0302939806133509,-21.575984954834,171.260055541992,81.9779052734375,15.2447652816772,453.402862548828,7.67158555984497,34.1031036376953,0.26088547706604
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.259776204824448,8.47524166107178,0.107117362320423,-0.109335787594318,0.210752800107002,24.5815162658691,-0.045983050018549,1.0,6.10759115219116,0.892882645130157,0.740223824977875,202.507553100586,71.0685577392578,0.31154876947403,29.3047523498535,131.438995361328,0.0397721491754055,-12.5798635482788,55.4012298583984,19.4426612854004,10.8807096481323,244.271362304688,2.97670221328735,11.8427581787109,0.838823616504669
-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%29,0.398821204900742,20.8464832305908,0.359630674123764,-0.772634506225586,0.141862466931343,0.88831490278244,-0.0967830196022987,3.0,0.21414640545845,0.640369355678558,0.601178824901581,311.141204833984,206.410659790039,1.16466093063354,186.127517700195,104.73055267334,0.0433796234428883,-50.0902290344238,161.031707763672,106.828216552734,22.4512042999268,331.424346923828,11.6196622848511,35.9915161132812,0.180604815483093
-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%29,0.307727366685867,17.7181053161621,0.129474118351936,-0.453225612640381,0.127654105424881,4.50315141677856,-0.0507456436753273,5.0,4.84875679016113,0.870525896549225,0.692272663116455,339.204071044922,150.782180786133,1.01958978176117,63.4405364990234,188.421890258789,0.0545838922262192,-24.8646678924561,166.205337524414,73.8811950683594,26.7453556060791,426.545715332031,13.1048564910889,34.8618965148926,0.212946712970734
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.332675844430923,10.8192415237427,0.124089352786541,-0.214184284210205,0.206047922372818,4.94070672988892,-0.0563504137098789,2.0,1.42558443546295,0.875910639762878,0.667324125766754,189.115798950195,94.2784118652344,0.429638475179672,35.166202545166,94.837387084961,0.0448986813426018,-15.9693803787231,53.5943183898926,26.7179546356201,12.7240257263184,248.227996826172,3.60591506958008,14.3807582855225,0.413182497024536
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.351673901081085,11.4568634033203,0.348915785551071,-0.433828085660934,0.189187541604042,3.83631467819214,-0.0860157385468483,4.0,3.09384059906006,0.651084184646606,0.648326098918915,237.560455322266,128.860794067383,0.79978084564209,127.850166320801,108.699661254883,0.0616318881511688,-31.5179958343506,87.0472030639648,47.2173385620117,22.5832347869873,238.571090698242,8.27497673034668,18.7471370697021,0.320731967687607
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.819050014019012,5.37962102890015,0.0,-0.486103862524033,0.327744632959366,10.5871543884277,-0.089726023375988,0.0,0.979177057743073,1.0,0.180950000882149,65.2729721069336,295.450805664062,0.107393316924572,0.0,-230.177856445312,0.00743237975984812,-32.3663101196289,23.5455131530762,106.576141357422,2.68103623390198,360.723785400391,0.967113494873047,21.7003784179688,0.212180733680725
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.527484655380249,7.15524196624756,0.189283475279808,-0.524553298950195,0.219104617834091,11.9556226730347,-0.0901346057653427,1.0,1.7691707611084,0.810716509819031,0.472515344619751,157.090591430664,175.365478515625,0.469889461994171,62.9284400939941,-18.2748889923096,0.0459671840071678,-29.9657974243164,52.2257232666016,58.3013229370117,15.2820692062378,269.527648925781,5.08061695098877,19.1667575836182,0.360040187835693
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.465607315301895,5.55762100219727,0.321436762809753,-0.20069120824337,0.537925243377686,34.7730331420898,-0.0867932438850403,2.0,9.20286083221436,0.678563237190247,0.534392714500427,131.807586669922,114.84171295166,0.230339854955673,79.2821502685547,16.9658679962158,0.0355376936495304,-21.40749168396,32.5102462768555,28.3256282806396,8.76534652709961,167.367141723633,2.16196656227112,9.62237930297852,0.55928498506546
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.259094536304474,16.5120697021484,0.0550259351730347,-0.169897615909576,0.20513291656971,6.7518105506897,-0.032875332981348,2.0,0.464483082294464,0.944974064826965,0.740905463695526,232.388229370117,81.2661285400391,0.485838383436203,17.2591247558594,151.122085571289,0.0367399714887142,-10.3114919662476,72.8895797729492,25.4894752502441,11.5236511230469,296.395233154297,3.61444330215454,18.8079299926758,0.412310391664505
-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%29,0.418223112821579,22.574104309082,0.113864332437515,-0.738329648971558,0.118845582008362,8.32275104522705,-0.0562187023460865,4.0,3.36525774002075,0.886135637760162,0.581776916980743,386.310028076172,277.707458496094,1.02706694602966,75.60791015625,108.602577209473,0.0445950888097286,-37.3302001953125,256.5166015625,184.402603149414,29.6119174957275,588.409606933594,19.6628303527832,44.3478965759277,0.223086312413216
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.171840131282806,43.7025871276855,0.101062998175621,-0.26052314043045,0.299379050731659,0.888967394828796,-0.0282538272440434,4.0,0.725660681724548,0.898936986923218,0.828159868717194,494.536712646484,102.614547729492,1.25555551052094,60.3498954772949,391.922149658203,0.0273438170552254,-16.8718090057373,295.313201904297,61.2764015197754,16.3283958435059,536.801330566406,9.75052165985107,45.9614105224609,0.186916083097458
-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%2C1H3,0.2922083735466,19.3361053466797,0.0360605865716934,-0.321968674659729,0.0757920667529106,5.84135913848877,-0.027605913579464,2.0,2.48651003837585,0.963939428329468,0.7077916264534,494.265045166016,204.054962158203,0.779877424240112,25.1818294525146,290.210083007812,0.0338113643229008,-19.2777614593506,345.155151367188,142.495651245117,23.6111507415771,673.13818359375,16.4881381988525,45.7838935852051,0.231967225670815
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.755094170570374,6.21541404724121,0.0542278699576855,-0.506481826305389,0.607757329940796,9.45683860778809,-0.126185551285744,0.0,8.5818042755127,0.945772111415863,0.244905844330788,63.7712554931641,196.619659423828,0.164271369576454,14.1204442977905,-132.848403930664,0.0340960621833801,-32.8575706481934,16.6054553985596,51.1979713439941,8.87830543518066,246.270462036133,2.31182980537415,8.70458602905273,0.251916706562042
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.50890189409256,6.72203493118286,0.0,-0.253210037946701,0.254047274589539,11.5391521453857,-0.0469795353710651,0.0,1.67778337001801,1.0,0.49109810590744,162.480743408203,168.371170043945,0.24435156583786,0.0,-5.8904128074646,0.0315909199416637,-15.5432691574097,53.7570686340332,55.7059211730957,10.4519157409668,330.851898193359,3.45803642272949,16.5979652404785,0.254671931266785
-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%2C1-3H3,0.327590346336365,21.4309329986572,0.320867747068405,-0.532417058944702,0.134002491831779,5.43169403076172,-0.0798033848404884,2.0,2.94069409370422,0.679132223129272,0.672409653663635,354.572296142578,172.743591308594,1.09283554553986,169.198654174805,181.828704833984,0.0465667471289635,-42.0815925598145,186.971603393555,91.0904388427734,24.5553855895996,358.117218017578,12.9484443664551,37.2950668334961,0.237814456224442
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.560464203357697,9.66203498840332,0.144521504640579,-0.48833766579628,0.216791942715645,11.8979454040527,-0.084869883954525,2.0,9.26084804534912,0.855478525161743,0.439535826444626,143.49787902832,182.978073120117,0.38297164440155,47.1827964782715,-39.4801979064941,0.0496439747512341,-27.7079753875732,46.8486022949219,59.7379379272461,16.2075634002686,279.293151855469,5.29137945175171,16.4179649353027,0.324997246265411
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.253798484802246,12.2796564102173,0.0747492834925652,-0.169097259640694,0.092858575284481,13.2449474334717,-0.0521574318408966,2.0,0.245303258299828,0.925250709056854,0.746201515197754,233.123260498047,79.2900085449219,0.497168600559235,23.352668762207,153.833251953125,0.035700935870409,-16.2946739196777,72.8307952880859,24.7712516784668,11.1534452438354,289.060607910156,3.48448443412781,16.1783447265625,0.5671706199646
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.33664134144783,10.6616563796997,0.0720060244202614,-0.191882759332657,0.138233885169029,14.3335371017456,-0.0351893790066242,0.0,0.908579349517822,0.927993953227997,0.663358628749847,218.285842895508,110.775733947754,0.378108888864517,23.6944160461426,107.510108947754,0.036895327270031,-11.5794725418091,71.8294830322266,36.4520378112793,12.1408348083496,305.367156982422,3.99508213996887,20.216344833374,0.604933142662048
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.199558645486832,16.9228973388672,0.0,-0.100462153553963,0.0892886519432068,0.228784203529358,-0.0230613220483065,1.0,1.89031219482422,1.0,0.80044138431549,299.429077148438,74.6508941650391,0.402959555387497,0.0,224.778198242188,0.0227888133376837,-8.6267786026001,112.010429382324,27.9254055023193,8.5248384475708,374.079986572266,3.18897151947021,22.897102355957,0.32366344332695
-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%2C1-4H3,0.332579612731934,5.23924207687378,0.172732070088387,-0.178143486380577,0.261896342039108,11.0509309768677,-0.0462609715759754,2.0,6.79019737243652,0.827267944812775,0.667420387268066,198.014450073242,98.6717987060547,0.35749813914299,51.2472305297852,99.342658996582,0.0536659732460976,-13.7249946594238,58.7481651306152,29.274564743042,15.9219560623169,245.439025878906,4.72382545471191,7.96075820922852,0.506360113620758
-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%2C6H2,0.344470500946045,16.3544845581055,0.0,-0.282438278198242,0.10408665984869,10.1750555038452,-0.0438119918107986,1.0,1.19965994358063,1.0,0.655529499053955,314.845001220703,165.44612121582,0.537481784820557,0.0,149.398895263672,0.0291093904525042,-21.0425109863281,151.217269897461,79.4623107910156,13.9809827804565,480.291137695312,6.71494197845459,28.7455158233643,0.208086460828781
-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%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.361882597208023,7.80203485488892,0.113972008228302,-0.182673215866089,0.29079881310463,23.2182369232178,-0.076619490981102,1.0,1.37178456783295,0.886027991771698,0.638117432594299,181.135437011719,102.723663330078,0.322112649679184,32.3519897460938,78.4117660522461,0.0385970212519169,-21.749137878418,51.4169387817383,29.1590461730957,10.9561157226562,251.507110595703,3.10999298095703,9.83596515655518,0.717675685882568
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.375551462173462,14.4660701751709,0.216468244791031,-0.331702560186386,0.164832636713982,10.9141082763672,-0.0794980153441429,3.0,0.497641354799271,0.783531785011292,0.624448537826538,224.607177734375,135.081680297852,0.551538705825806,77.861213684082,89.5254974365234,0.0258344858884811,-28.5945510864258,80.788703918457,48.5873794555664,9.29237651824951,281.827667236328,3.34236454963684,21.8339290618896,0.337355077266693
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.250051856040955,69.9395599365234,0.0480952188372612,-0.534852147102356,0.212210521101952,0.719908714294434,-0.0231837201863527,4.0,0.561135411262512,0.951904773712158,0.749948143959045,777.056518554688,259.090484619141,1.60411274433136,49.8337173461914,517.966003417969,0.0208766367286444,-24.0217418670654,805.144775390625,268.455841064453,21.6312656402588,986.313293457031,22.4131698608398,83.0844421386719,0.132349222898483
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.310353010892868,26.4624843597412,0.0741394609212875,-0.399081468582153,0.23130239546299,2.35262846946716,-0.0440571792423725,2.0,0.764523565769196,0.925860524177551,0.68964695930481,350.758544921875,157.847381591797,0.886813819408417,37.7077674865723,192.911163330078,0.033192802220583,-22.4077415466309,178.397872924805,80.282112121582,16.8820552825928,470.898162841797,8.58631324768066,35.481517791748,0.242256984114647
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.254258751869202,11.5280704498291,0.153512328863144,-0.265441298484802,0.118950508534908,5.27326965332031,-0.051495797932148,2.0,2.15777158737183,0.846487641334534,0.745741248130798,268.637329101562,91.5912780761719,0.778539597988129,55.2995338439941,177.046051025391,0.0602238141000271,-18.5502586364746,96.770851135254,32.9937973022461,21.6943416595459,304.929077148438,7.81492185592651,21.9899291992188,0.332431435585022
-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%2C16-17H2,0.484122574329376,12.6384840011597,0.075347788631916,-0.583837985992432,0.102954588830471,4.73838949203491,-0.0619125626981258,2.0,3.18631529808044,0.924652218818665,0.515877425670624,259.119598388672,243.169479370117,0.622133433818817,37.8463745117188,15.9501276016235,0.0418885685503483,-31.0980052947998,130.152954101562,122.141380310059,21.0401706695557,464.442718505859,10.568247795105,37.4415168762207,0.249430686235428
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.305453777313232,13.6432771682739,0.233703285455704,-0.299861937761307,0.237734392285347,9.73213672637939,-0.0648863017559052,3.0,0.80745404958725,0.766296684741974,0.694546222686768,246.210601806641,108.280708312988,0.681831419467926,82.8457870483398,137.929901123047,0.04641093313694,-23.0016307830811,87.279525756836,38.3845710754395,16.4522743225098,271.645538330078,5.83218812942505,21.0387229919434,0.340709775686264
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.23706641793251,13.2812767028809,0.125973582267761,-0.194071486592293,0.151603564620018,15.1002378463745,-0.0456375144422054,1.0,3.3906729221344,0.874026417732239,0.762933552265167,328.71337890625,102.141136169434,0.62456613779068,54.2762908935547,226.572250366211,0.043225284665823,-19.6631278991699,141.627639770508,44.0079689025879,18.6238098144531,376.578216552734,8.0241527557373,23.316722869873,0.425884425640106
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.328688085079193,21.6081047058105,0.0585540309548378,-0.413358598947525,0.233604103326797,1.47643411159515,-0.037190780043602,2.0,0.088158406317234,0.94144594669342,0.671311914920807,379.481231689453,185.801788330078,0.844242811203003,33.0995979309082,193.679443359375,0.0290205646306276,-21.0233154296875,214.514282226562,105.03059387207,16.4048328399658,532.183410644531,9.27337265014648,35.707893371582,0.26183408498764
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.346342414617538,25.6685543060303,0.0,-0.248186126351357,0.0627406388521194,0.0,-0.0258653201162815,1.0,0.548240840435028,1.0,0.653657615184784,365.872772216797,193.858764648438,0.468405663967133,0.0,172.01399230957,0.0188796110451221,-14.477635383606,204.790512084961,108.508865356445,10.5675134658813,559.731506347656,5.91497039794922,35.2714462280273,0.227353751659393
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.417262226343155,6.75244903564453,0.120692603290081,-0.347508668899536,0.149083182215691,7.74248600006104,-0.0642475485801697,2.0,3.33430361747742,0.879307389259338,0.582737743854523,200.081878662109,143.266174316406,0.485321700572968,41.4395713806152,56.8157043457031,0.0548395365476608,-22.0592708587646,68.6977310180664,49.1901664733887,18.8290481567383,301.908508300781,6.46491718292236,19.607551574707,0.363095372915268
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.337783634662628,8.74565601348877,0.371166080236435,-0.309158176183701,0.238082319498062,13.6030607223511,-0.0741673409938812,0.0,8.73246765136719,0.628833949565887,0.662216365337372,221.61213684082,113.040023803711,0.606096863746643,124.211532592773,108.572105407715,0.0636179223656654,-24.8202629089355,74.1629791259766,37.8290901184082,21.2898769378662,210.440628051758,7.12470293045044,19.2583446502686,0.390879392623901
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,16.9592418670654,,,,,,3.0,,,,,,,,,,,,,,,,13.5567579269409,
-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%29,0.374904185533524,7.51724195480347,0.30962797999382,-0.321822792291641,0.254016548395157,14.6283826828003,-0.0784923359751701,1.0,8.26608753204346,0.690371990203857,0.625095784664154,216.908325195312,130.091796875,0.53659063577652,107.440948486328,86.816520690918,0.0671865120530128,-27.2368488311768,75.2672119140625,45.1418685913086,23.3137283325195,239.559173583984,8.0898666381836,17.9247589111328,0.419312238693237
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.298120379447937,12.55006980896,0.147852927446365,-0.255859822034836,0.244436547160149,13.5300512313843,-0.0552128180861473,2.0,6.72685194015503,0.852147102355957,0.701879620552063,270.430633544922,114.8642578125,0.602383434772491,56.9669723510742,155.566360473633,0.0451793074607849,-21.2732162475586,104.195533752441,44.2566108703613,17.407356262207,328.327911376953,6.70696496963501,19.2719306945801,0.459469020366669
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.428356558084488,12.4452772140503,0.139400258660316,-0.404106706380844,0.230868622660637,12.8166828155518,-0.0549599714577198,0.0,7.57921409606934,0.860599756240845,0.571643471717834,272.312133789062,204.054977416992,0.539281904697418,66.4057006835938,68.2571640014648,0.0449541173875332,-26.1811237335205,129.720550537109,97.205078125,21.4146633148193,409.96142578125,10.2012414932251,33.1967239379883,0.381714940071106
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.45667427778244,15.694483757019,0.263939410448074,-0.705686271190643,0.138611242175102,6.7338809967041,-0.097181111574173,4.0,0.0261548198759556,0.736060559749603,0.54332572221756,226.408721923828,190.300277709961,0.83958637714386,109.985931396484,36.1084442138672,0.0354656092822552,-40.4962463378906,94.3465576171875,79.2998428344727,14.7788381576538,306.723083496094,6.15847492218018,23.9695167541504,0.250213623046875
-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%2C1H3,0.286125034093857,19.3361053466797,0.154457256197929,-0.315360248088837,0.191071271896362,6.95335149765015,-0.0525495558977127,3.0,4.02399730682373,0.84554272890091,0.713874936103821,318.274078369141,127.566017150879,0.78681606054306,68.8632354736328,190.708053588867,0.0423253886401653,-23.4286975860596,141.899337768555,56.8740425109863,18.8703556060791,376.976837158203,8.41316032409668,32.5058937072754,0.351813137531281
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.391133964061737,7.01282787322998,0.581208348274231,-0.418970137834549,0.249284565448761,11.5607318878174,-0.112292349338531,2.0,2.28918170928955,0.418791621923447,0.608866035938263,177.871078491211,114.26392364502,0.6521977186203,169.791305541992,63.6071624755859,0.08455840498209,-32.8045272827148,51.9623718261719,33.3804931640625,24.7024707794189,122.343696594238,7.21645641326904,13.5111722946167,0.32166463136673
-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%29,0.452281206846237,17.4040699005127,0.136676803231239,-0.683275878429413,0.155670285224915,5.16237735748291,-0.0524796806275845,4.0,1.43441677093506,0.863323211669922,0.54771876335144,393.578247070312,324.998992919922,0.827456474304199,98.2128372192383,68.5792541503906,0.0402114205062389,-37.7107048034668,282.816345214844,233.536865234375,28.8950119018555,620.364379882812,20.7632961273193,30.115930557251,0.221331477165222
-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%2C1H3,0.337207525968552,28.3665542602539,0.0137340426445007,-0.483465671539307,0.0527256280183792,1.31135702133179,-0.0352598987519741,1.0,0.296808838844299,0.9862659573555,0.662792444229126,398.905944824219,202.950546264648,0.950267612934113,8.26592254638672,195.95539855957,0.0355155877768993,-21.221399307251,240.084136962891,122.147109985352,21.3752861022949,593.590576171875,12.8648548126221,50.4314460754395,0.239826425909996
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.42809134721756,12.2520704269409,0.0,-0.343044847249985,0.10720743983984,4.02338933944702,-0.0329601764678955,2.0,0.259607762098312,1.0,0.57190865278244,246.414779663086,184.449096679688,0.458290785551071,0.0,61.965690612793,0.0361512824892998,-14.2013492584229,106.171226501465,79.4724502563477,15.5762815475464,430.863861083984,6.711256980896,29.9879302978516,0.187132000923157
-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,0.678772330284119,6.8928279876709,0.0,-0.631523966789246,0.131352126598358,9.05314922332764,-0.0788848400115967,0.0,2.46611571311951,1.0,0.321227669715881,188.298690795898,397.885864257812,0.298867464065552,0.0,-209.587158203125,0.0251672901213169,-46.2410736083984,110.377777099609,233.234527587891,14.7526769638062,586.184509277344,8.64779090881348,36.8671722412109,0.137276440858841
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.550990402698517,7.39924192428589,0.0,-0.259097546339035,0.142974570393562,26.5131645202637,-0.0874143466353416,0.0,0.346219509840012,1.0,0.449009627103806,134.400207519531,164.925689697266,0.211142137646675,0.0,-30.5254821777344,0.0252279248088598,-26.1653804779053,40.2294654846191,49.3665351867676,7.55137157440186,299.325897216797,2.26032114028931,15.4007577896118,0.359306991100311
-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%29,0.256255030632019,19.9045181274414,0.0929640978574753,-0.307342976331711,0.156769096851349,5.97377824783325,-0.0354526117444038,3.0,3.77671027183533,0.907035887241364,0.743744969367981,329.881500244141,113.659645080566,0.89202070236206,41.2334022521973,216.22184753418,0.0440715551376343,-15.7246923446655,146.316009521484,50.4127311706543,19.5475482940674,402.307739257812,8.67014217376709,37.5154800415039,0.244077041745186
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.429888159036636,8.53924179077148,0.429888159036636,-0.626768469810486,0.129911124706268,10.3182401657104,-0.113665066659451,6.0,5.39718437194824,0.570111870765686,0.570111870765686,206.507125854492,155.714996337891,0.831211864948273,155.714996337891,50.7921257019043,0.0945341736078262,-41.1720008850098,74.8014526367188,56.4034194946289,34.2423706054688,206.507125854492,12.4033441543579,15.8807582855225,0.190814688801765
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.484594643115997,4.56962108612061,0.0,-0.0945650860667229,0.394191086292267,52.6127510070801,-0.0483303628861904,0.0,10.9439945220947,1.0,0.515405356884003,168.943435668945,158.844055175781,0.10057757794857,0.0,10.0993700027466,0.0229664724320173,-15.8420886993408,55.3775444030762,52.0670967102051,7.52812242507935,327.787506103516,2.46762442588806,8.57037925720215,0.561984598636627
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.467771142721176,3.69962096214294,0.0,-0.103349409997463,0.369666755199432,52.8239517211914,-0.0530903302133083,0.0,10.6474771499634,1.0,0.532228827476501,172.385375976562,151.507949829102,0.117590703070164,0.0,20.877420425415,0.0275636222213507,-17.1956043243408,55.83447265625,49.0724143981934,8.92767333984375,323.893341064453,2.89161396026611,7.70037889480591,0.631549954414368
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.352536886930466,6.559241771698,0.0,-0.130632162094116,0.16666667163372,2.26430296897888,-0.021772027015686,0.0,5.40515375137329,1.0,0.647463142871857,167.729370117188,91.3268814086914,0.239916756749153,0.0,76.4024887084961,0.0399861261248589,-5.64017963409424,43.451343536377,23.6588001251221,10.3586559295654,259.056243896484,2.68347454071045,14.5607576370239,0.16666667163372
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.298811823129654,11.6196556091309,0.370862305164337,-0.201964855194092,0.398696184158325,14.7141408920288,-0.0756742656230927,2.0,13.8800716400146,0.629137694835663,0.701188147068024,219.441558837891,93.5151748657227,0.473928242921829,116.063858032227,125.926383972168,0.0496351160109043,-23.6827697753906,68.6757125854492,29.2662029266357,15.5336437225342,196.892868041992,4.86135864257812,15.7383441925049,0.464630216360092
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.305435866117477,14.7364835739136,0.281194418668747,-0.339485943317413,0.189088404178619,11.9023580551147,-0.0827323645353317,3.0,2.75242900848389,0.718805611133575,0.694564163684845,255.484848022461,112.34992980957,0.771994411945343,103.433082580566,143.134918212891,0.047697763890028,-30.4318408966064,93.9762115478516,41.3262138366699,17.5448970794678,264.401702880859,6.45362329483032,21.4075164794922,0.354784846305847
-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,,27.5409336090088,,,,,,2.0,,,,,,,,,,,,,,,,51.3750686645508,
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.308811187744141,5.46603488922119,0.3660669028759,-0.195015832781792,0.346942931413651,18.142635345459,-0.0860190764069557,2.0,8.03581714630127,0.633933067321777,0.691188812255859,173.686676025391,77.6002044677734,0.436489254236221,91.9878158569336,96.0864791870117,0.0724170431494713,-21.6154651641846,43.6451835632324,19.4999122619629,18.197452545166,159.299072265625,4.57278108596802,8.75596523284912,0.552041709423065
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.914204061031342,2.51999998092651,0.0,-0.688944637775421,0.16666667163372,9.38847541809082,-0.11482410877943,0.0,0.74952620267868,1.0,0.085795909166336,31.6687927246094,337.448944091797,0.0646558403968811,0.0,-305.780151367188,0.0107759730890393,-42.3836135864258,11.6895122528076,124.558387756348,3.97760272026062,369.117736816406,1.46820378303528,23.6399993896484,0.16666667163372
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.569053709506989,5.21282815933228,0.0,-0.228723496198654,0.180951297283173,23.0271263122559,-0.0587061084806919,0.0,0.887745141983032,1.0,0.430946290493011,150.031967163086,198.113418579102,0.173213079571724,0.0,-48.0814552307129,0.028698293492198,-20.4382591247559,52.2329330444336,68.9722671508789,9.99117755889893,348.145385742188,3.47838234901428,17.5871715545654,0.324440598487854
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.807429075241089,4.81199979782104,0.19257090985775,-0.539232552051544,0.5,11.8549556732178,-0.134808138012886,0.0,18.4289093017578,0.807429075241089,0.19257090985775,46.9842834472656,197.000045776367,0.128606349229813,46.9842834472656,-150.015762329102,0.0643031746149063,-32.8910751342773,11.4634294509888,48.0649261474609,15.6889667510986,197.000045776367,3.82786202430725,5.7480001449585,0.25
-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%2C1-6H3,0.218990221619606,37.8566246032715,0.116722002625465,-0.331571727991104,0.170805588364601,3.29434609413147,-0.0349090248346329,2.0,1.34827291965485,0.883278012275696,0.781009793281555,502.914886474609,141.01416015625,1.18252205848694,75.1606903076172,361.900726318359,0.0304067470133305,-22.4789352416992,323.841522216797,90.8031158447266,19.5797882080078,568.768371582031,12.6079940795898,61.661376953125,0.205830737948418
-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%2C1-2H3,0.392762362957001,21.8641395568848,0.192102178931236,-0.531791210174561,0.160849094390869,9.74845409393311,-0.0539568066596985,0.0,3.48714518547058,0.807897806167603,0.607237637042999,365.273895263672,236.259780883789,0.82218587398529,115.555931091309,129.014114379883,0.0401954390108585,-32.4568367004395,219.724548339844,142.118225097656,24.1789093017578,485.977752685547,14.5444288253784,46.6198616027832,0.266177982091904
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.734025835990906,7.4136209487915,0.400745958089828,-0.955249667167664,0.2411278039217,7.27738475799561,-0.140074908733368,3.0,2.09294772148132,0.599254012107849,0.265974193811417,95.7914123535156,264.361633300781,0.346134632825851,144.329879760742,-168.570205688477,0.0442750826478004,-50.4484024047852,34.499568939209,95.2106399536133,15.9458065032959,215.823165893555,5.74293041229248,19.7463798522949,0.279274672269821
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.455699592828751,11.3216562271118,0.110395468771458,-0.357575446367264,0.325604110956192,13.9179468154907,-0.0626692548394203,2.0,0.911343097686768,0.8896045088768,0.544300377368927,211.221939086914,176.839385986328,0.427098155021667,42.8402137756348,34.3825454711914,0.0287913251668215,-24.3195133209229,81.9670639038086,68.6245269775391,11.1728000640869,345.221130371094,4.33573150634766,23.2183437347412,0.347589910030365
-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%2C1-2H3,0.207995727658272,16.2628974914551,0.142618507146835,-0.119221679866314,0.214147835969925,24.2603797912598,-0.0471299141645432,1.0,1.3671361207962,0.857381522655487,0.792004287242889,255.257125854492,67.0354843139648,0.453971266746521,45.9648857116699,188.221633911133,0.0249621979892254,-15.1896228790283,82.2674789428711,21.6050415039062,8.04513168334961,276.327728271484,2.59288644790649,22.4571018218994,0.527802407741547
-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,,15.6508626937866,,,,,,2.0,,,,,,,,,,,,,,,,29.3071365356445,
-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%2C1-6H3,0.710954904556274,12.778862953186,0.0,-0.89153116941452,0.19543331861496,6.11284399032593,-0.0999319851398468,0.0,0.0,1.0,0.289045125246048,128.72819519043,316.628570556641,0.362460047006607,0.0,-187.900360107422,0.0104197226464748,-44.5053863525391,57.3299713134766,141.012664794922,4.64049386978149,445.356750488281,2.06667518615723,38.8611373901367,0.130952432751656
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.441392540931702,21.1248989105225,0.0,-0.314023435115814,0.136465519666672,0.0,-0.0361659824848175,1.0,0.0514998771250248,1.0,0.558607459068298,254.985168457031,201.480575561523,0.397414565086365,0.0,53.5045967102051,0.020087867975235,-16.5085315704346,116.391998291016,91.9689865112305,9.16942405700684,456.465759277344,4.18552827835083,32.4951019287109,0.370579421520233
-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%2C1H3,0.243717879056931,18.1076908111572,0.114921160042286,-0.237915530800819,0.168137207627296,11.2731065750122,-0.0461878180503845,3.0,0.660961091518402,0.885078847408295,0.756282150745392,427.282257080078,137.695068359375,0.738276839256287,64.927848815918,289.587188720703,0.0298146866261959,-26.0950698852539,241.40478515625,77.7945938110352,16.8446216583252,500.049468994141,9.51682949066162,31.1723098754883,0.300791144371033
-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,,29.4133129119873,,,,,,6.0,,,,,,,,,,,,,,,,42.7606887817383,
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.436586737632751,8.74565601348877,0.0,-0.209019914269447,0.130218967795372,5.12482595443726,-0.0283708032220602,0.0,2.06546926498413,1.0,0.563413262367249,203.124649047852,157.400497436523,0.269739270210266,0.0,45.7241477966309,0.0334029495716095,-10.2283878326416,73.2315444946289,56.7468376159668,12.0426025390625,360.525146484375,4.34166097640991,19.4143447875977,0.20497927069664
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.336361885070801,17.3784847259521,0.0373875424265862,-0.250892132520676,0.177689522504807,2.46648669242859,-0.0309913326054811,2.0,2.80522418022156,0.962612450122833,0.663638114929199,300.080291748047,152.094284057617,0.495007306337357,16.9056949615479,147.985992431641,0.0357595048844814,-14.0134925842285,135.688674926758,68.7731704711914,16.1695384979248,435.268859863281,7.31145429611206,21.9015159606934,0.35941955447197
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.42748036980629,9.27044868469238,0.330713599920273,-0.373502910137177,0.267099261283875,13.4966535568237,-0.095408171415329,3.0,1.04998886585236,0.669286370277405,0.572519600391388,165.073837280273,123.254867553711,0.500228226184845,95.3542251586914,41.8189735412598,0.0403430350124836,-27.5089130401611,47.5955276489258,35.537914276123,11.6320552825928,192.974487304688,3.35385537147522,14.8515510559082,0.382809549570084
-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%29,0.24893194437027,25.3321056365967,0.174644291400909,-0.382208704948425,0.0847240909934044,0.038794219493866,-0.0481524057686329,4.0,0.78531926870346,0.82535570859909,0.75106805562973,421.289428710938,139.63102722168,1.15318560600281,97.9615631103516,281.658416748047,0.0440642088651657,-27.0096702575684,236.309860229492,78.3218994140625,24.716516494751,462.958892822266,13.8639993667603,42.4458961486816,0.227035135030746
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.245769262313843,12.55006980896,0.217033758759499,-0.173641622066498,0.296840280294418,19.8397769927979,-0.0592696331441402,2.0,11.5836849212646,0.782966256141663,0.754230737686157,258.730407714844,84.3083953857422,0.532881319522858,74.4510040283203,174.422012329102,0.0498956851661205,-20.3317832946777,88.7545700073242,28.9210510253906,17.1161556243896,268.587799072266,5.87150573730469,17.5119304656982,0.560007393360138
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.161058694124222,31.4708976745605,0.162725180387497,-0.226870179176331,0.276905447244644,5.85997676849365,-0.0475042127072811,5.0,0.183051079511642,0.837274849414825,0.8389413356781,332.791442871094,63.888801574707,1.1817479133606,64.5498657226562,268.902648925781,0.044694546610117,-18.8439826965332,132.011795043945,25.3434257507324,17.7294445037842,332.13037109375,7.03292036056519,27.833101272583,0.268623769283295
-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%29,0.210162177681923,20.094898223877,0.124682538211346,-0.234267950057983,0.258689552545547,3.81054401397705,-0.0400731973350048,3.0,1.36675357818604,0.875317454338074,0.789837837219238,322.842956542969,85.9029235839844,0.880432844161987,50.9634704589844,236.940032958984,0.0358944348990917,-16.3797550201416,131.960723876953,35.1124649047852,14.6717014312744,357.782409667969,5.99699735641479,25.821102142334,0.339600324630737
-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%29,0.312194555997849,15.694483757019,0.254185259342194,-0.423356235027313,0.162802949547768,2.73270511627197,-0.0587204545736313,3.0,3.85724353790283,0.745814740657806,0.687805414199829,289.960296630859,131.612838745117,0.932709157466888,107.157669067383,158.347457885742,0.0563764087855816,-24.7549667358398,122.239471435547,55.4844398498535,23.7667808532715,314.415466308594,10.0194358825684,27.6455154418945,0.255200922489166
-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%2C1-3H3,0.386549204587936,26.9053115844727,0.0498057343065739,-0.483364790678024,0.280326962471008,0.917176425457,-0.0539745837450027,4.0,5.84297275543213,0.950194239616394,0.613450765609741,304.247497558594,191.713226318359,0.767096400260925,24.7016887664795,112.534278869629,0.0421389415860176,-26.7692756652832,150.894821166992,95.0822372436523,20.8992595672607,471.259033203125,10.3652124404907,38.1946868896484,0.237717106938362
-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%29,0.292804837226868,26.9245548248291,0.14278082549572,-0.476093083620071,0.179089859127998,0.686335980892181,-0.0389534682035446,2.0,0.304135262966156,0.857219159603119,0.707195162773132,452.794036865234,187.473419189453,1.14988088607788,91.4179153442383,265.320617675781,0.0375216826796532,-24.9406394958496,289.909301757812,120.033134460449,24.0239124298096,548.849548339844,15.3817300796509,52.275447845459,0.2025196403265
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.399311453104019,14.078483581543,0.115649610757828,-0.420803368091583,0.117761731147766,5.61260414123535,-0.0509578734636307,2.0,3.5690290927887,0.884350419044495,0.600688517093658,293.715972900391,195.249526977539,0.633019030094147,56.5486679077148,98.4664459228516,0.0494238883256912,-24.9166412353516,143.616973876953,95.4702835083008,24.166576385498,432.416839599609,11.8166217803955,34.2215156555176,0.286995559930801
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.355366945266724,14.7640695571899,0.240979373455048,-0.458880662918091,0.163438007235527,8.50531196594238,-0.0753517895936966,1.0,3.30825901031494,0.759020626544952,0.644633054733276,273.705627441406,150.8857421875,0.832406222820282,102.317764282227,122.819892883301,0.0569613389670849,-31.9937191009521,116.213050842285,64.0647811889648,24.1852931976318,322.273620605469,10.2688665390015,26.6739292144775,0.297167658805847
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.301555812358856,6.78603506088257,0.109606929123402,-0.123785085976124,0.203332528471947,17.5788917541504,-0.0381404533982277,1.0,5.73062038421631,0.890393078327179,0.698444187641144,174.165771484375,75.1967010498047,0.286703050136566,27.3318557739258,98.9690704345703,0.0442636981606483,-9.51079845428467,43.4304084777832,18.7512359619141,11.0377054214478,222.030624389648,2.75238943099976,13.2339649200439,0.643164932727814
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.574269413948059,8.90844917297363,0.0,-0.298869580030441,0.24844266474247,7.62684917449951,-0.0349912270903587,0.0,14.0168571472168,1.0,0.425730556249619,211.46028137207,285.239501953125,0.221564844250679,0.0,-73.7792205810547,0.0316589921712875,-17.3801345825195,105.032272338867,141.67839050293,15.7250146865845,496.699768066406,7.81061124801636,19.6915512084961,0.243461221456528
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.817894101142883,4.96320676803589,0.0629539489746094,-0.243361443281174,0.701427280902863,23.8058109283447,-0.0811204761266708,0.0,13.1912479400635,0.93704605102539,0.182105883955956,54.4006690979004,244.330307006836,0.0541849508881569,18.8062934875488,-189.929626464844,0.0237243063747883,-24.2332000732422,16.2511653900146,72.9890289306641,7.08718490600586,279.924682617188,2.11716175079346,11.57679271698,0.333333343267441
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.458583474159241,14.9512424468994,0.149920895695686,-0.311529815196991,0.394151657819748,9.12433433532715,-0.0762447044253349,3.0,10.9099311828613,0.850079119205475,0.541416525840759,182.9580078125,154.966674804688,0.367800831794739,50.6619682312012,27.9913368225098,0.0430897697806358,-25.7649669647217,61.8260269165039,52.3670654296875,14.5610971450806,287.262725830078,4.92055416107178,14.5867576599121,0.397013247013092
-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%29,0.424497902393341,9.70365619659424,0.562346518039703,-0.627788722515106,0.191587507724762,6.76520299911499,-0.110013112425804,2.0,2.98848366737366,0.437653481960297,0.575502097606659,226.967208862305,167.414001464844,0.851108372211456,221.778900146484,59.5532073974609,0.0759759396314621,-43.3871040344238,89.511604309082,66.0249328613281,29.9634819030762,172.602310180664,11.8170347213745,24.3823432922363,0.241906017065048
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.432312995195389,15.6548633575439,0.258837401866913,-0.401905030012131,0.256616741418839,3.87368679046631,-0.0630505383014679,3.0,0.257979303598404,0.741162598133087,0.567687034606934,193.995498657227,147.734176635742,0.527757167816162,88.4524230957031,46.2613258361816,0.0386819951236248,-21.5462417602539,66.2940216064453,50.4851531982422,13.2187852859497,253.277267456055,4.51725149154663,23.9251365661621,0.241771131753922
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.495340555906296,12.55006980896,0.0187439303845167,-0.4210304915905,0.157541796565056,2.68104219436646,-0.0356555618345737,1.0,2.15033602714539,0.981256067752838,0.504659473896027,237.099197387695,232.720993041992,0.428951412439346,8.80627727508545,4.37821006774902,0.0338557995855808,-16.7517032623291,111.393997192383,109.337020874023,15.9061393737793,461.013916015625,7.47302532196045,30.7899303436279,0.30444672703743
-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%29,0.185944408178329,21.9761047363281,0.140805214643478,-0.273040443658829,0.14925642311573,4.42819261550903,-0.0379020608961582,5.0,4.30232095718384,0.859194815158844,0.814055621623993,444.073944091797,101.434181213379,1.19535779953003,76.8103866577148,342.639770507812,0.0471278578042984,-20.6758823394775,242.245941162109,55.3331680297852,25.7086277008057,468.697723388672,14.0242652893066,29.425895690918,0.236307725310326
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.645502924919128,6.95282793045044,0.0,-0.183090403676033,0.168603703379631,40.5910453796387,-0.0915452018380165,0.0,0.281025022268295,1.0,0.354497075080872,89.167106628418,162.364181518555,0.100549526512623,0.0,-73.1970825195312,0.0166717935353518,-23.0264835357666,22.428316116333,40.839672088623,4.19347763061523,251.531295776367,1.05479085445404,12.2871723175049,0.5
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.654118299484253,6.72603511810303,0.0,-0.332752704620361,0.192337721586227,22.1470375061035,-0.11096403002739,0.0,0.0,1.0,0.345881730318069,97.244270324707,183.904647827148,0.175951480865479,0.0,-86.6603775024414,0.018677981570363,-31.197416305542,27.3401203155518,51.70458984375,5.25129413604736,281.14892578125,1.47639560699463,15.1539649963379,0.336679548025131
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.408260613679886,14.7640695571899,0.0324308611452579,-0.390711009502411,0.109954178333282,0.0,-0.031162440776825,1.0,0.0622423924505711,0.96756911277771,0.591739356517792,273.325653076172,188.576431274414,0.56630265712738,14.9798831939697,84.7492218017578,0.0375890471041203,-14.3939971923828,126.249694824219,87.1038513183594,17.3624610900879,446.922210693359,8.01975727081299,24.111930847168,0.386612564325333
-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%29,0.360716819763184,15.8520698547363,0.185724049806595,-0.360654324293137,0.219496220350266,12.4947118759155,-0.0678681805729866,2.0,4.96738719940186,0.814275979995728,0.639283180236816,242.731491088867,136.961730957031,0.639172434806824,70.5181579589844,105.769760131836,0.0413937643170357,-25.7690887451172,92.1635055541992,52.0034408569336,15.7169313430786,309.175048828125,5.96761226654053,24.8899307250977,0.344647526741028
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.221239015460014,13.2812767028809,0.0937839299440384,-0.190544858574867,0.144185394048691,4.94607639312744,-0.0351956710219383,1.0,2.85794997215271,0.906216084957123,0.778760969638824,277.277984619141,78.7721862792969,0.670717597007751,33.3917846679688,198.505798339844,0.0458852164447308,-12.5314245223999,98.7248764038086,28.0468502044678,16.337438583374,322.658386230469,5.81694793701172,23.316722869873,0.402958989143372
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.444321125745773,12.0528631210327,0.0705077946186066,-0.417729705572128,0.206829950213432,7.49735164642334,-0.0622893422842026,3.0,0.390271365642548,0.929492175579071,0.555678904056549,201.477996826172,161.101913452148,0.522422969341278,25.5647106170654,40.3760833740234,0.0339716039597988,-22.5848636627197,73.051872253418,58.4123153686523,12.3174200057983,337.015197753906,4.46604919433594,20.9471378326416,0.293269574642181
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.362754255533218,11.4568634033203,0.277525216341019,-0.336745321750641,0.251407712697983,10.3739757537842,-0.0652311593294144,3.0,3.11513471603394,0.722474753856659,0.637245714664459,238.432739257812,135.728637695312,0.591556131839752,103.839218139648,102.704109191895,0.053753424435854,-24.406982421875,89.2123260498047,50.7844123840332,20.112455368042,270.322174072266,7.52530384063721,17.9451370239258,0.360305935144424
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.266680181026459,18.9028987884521,0.0956518426537514,-0.258617728948593,0.229376956820488,10.6666078567505,-0.0345878452062607,3.0,0.59872841835022,0.904348134994507,0.733319818973541,307.203735351562,111.71817779541,0.711149573326111,40.0706558227539,195.485565185547,0.0335280559957027,-14.4896068572998,128.694381713867,46.8011932373047,14.0456380844116,378.851257324219,5.88402557373047,31.6971015930176,0.287227511405945
-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%29,0.426597088575363,31.8037605285645,0.117534220218658,-0.997194468975067,0.0937473028898239,6.40075731277466,-0.0588999427855015,6.0,0.271678596735001,0.882465779781342,0.573402941226959,439.136993408203,326.706665039062,1.34036135673523,90.0128402709961,112.430313110352,0.0369146801531315,-45.1081466674805,336.310272216797,250.206237792969,28.2708740234375,675.830810546875,21.6510696411133,54.5802383422852,0.168481737375259
-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,0.412540555000305,14.7364835739136,0.152395829558372,-0.509371876716614,0.166679427027702,12.1738758087158,-0.0481324344873428,3.0,5.67691659927368,0.847604155540466,0.587459444999695,333.507843017578,234.20426940918,0.725347638130188,86.516960144043,99.303565979004,0.0512103401124477,-27.3253650665283,189.336441040039,132.960601806641,29.0727291107178,481.195159912109,16.5049419403076,39.163516998291,0.232068702578545
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.315183728933334,10.9320697784424,0.12928207218647,-0.23335936665535,0.284417122602463,12.4947395324707,-0.0388539396226406,1.0,6.35480833053589,0.870717942714691,0.684816241264343,244.619125366211,112.584907531738,0.507032155990601,46.1800765991211,132.034225463867,0.0434662252664566,-13.8787841796875,87.3789367675781,40.2157821655273,15.5263109207153,311.023956298828,5.54606103897095,21.5499305725098,0.524178326129913
-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%2C1H3,0.348842144012451,24.8848972320557,0.289010941982269,-0.667214274406433,0.145022705197334,1.39600932598114,-0.0859829410910606,3.0,0.460637629032135,0.710989058017731,0.651157855987549,359.034393310547,192.344039916992,1.24543952941895,159.354400634766,166.690353393555,0.0367029048502445,-47.4091415405273,197.963821411133,106.054359436035,20.237190246582,392.024017333984,11.1583499908447,44.0671005249023,0.182227268815041
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.807787954807281,3.22320699691772,0.0757184252142906,-0.274219363927841,0.710292398929596,24.3019962310791,-0.0901385545730591,0.0,15.6364164352417,0.924281597137451,0.192212015390396,55.8829116821289,234.852874755859,0.0652501136064529,22.0140552520752,-178.969955444336,0.0297142062336206,-26.2065029144287,16.2471618652344,68.2801284790039,8.63898277282715,268.721710205078,2.51166152954102,9.83679294586182,0.36738058924675
-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,,13.8976564407349,,,,,,5.0,,,,,,,,,,,,,,,,26.660343170166,
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.201028555631638,22.1088638305664,0.206932812929153,-0.175257787108421,0.359123289585114,5.62467908859253,-0.056281354278326,3.0,0.71220588684082,0.793067157268524,0.798971474170685,268.366149902344,67.5233917236328,0.696547627449036,69.5065689086914,200.842758178711,0.0387959443032742,-18.904317855835,90.1413803100586,22.68039894104,13.0311517715454,266.382965087891,4.37702751159668,17.3171367645264,0.354584604501724
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.811050951480865,2.35320711135864,0.0725431963801384,-0.292296975851059,0.712559044361115,22.7199974060059,-0.0974323302507401,0.0,14.745135307312,0.927456796169281,0.188949048519135,53.8984069824219,231.355255126953,0.0680958852171898,20.6932125091553,-177.456848144531,0.0306878555566072,-27.7929286956787,15.3747186660767,65.9949340820312,8.75382328033447,264.560455322266,2.49706029891968,8.96679306030273,0.333333343267441
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.425200581550598,27.8549671173096,0.0,-0.328993409872055,0.0580920092761517,0.751835584640503,-0.0254524052143097,1.0,0.976686835289001,1.0,0.574799418449402,445.742126464844,329.732086181641,0.444743573665619,0.0,116.010032653809,0.0168210044503212,-19.7376842498779,345.661529541016,255.69873046875,13.0442552566528,775.474243164062,10.1154842376709,38.3650321960449,0.214513570070267
-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%29,0.267223060131073,27.405725479126,0.308355450630188,-0.721793472766876,0.101959869265556,2.02202129364014,-0.0762292146682739,9.0,0.477768540382385,0.691644549369812,0.732776939868927,512.734436035156,186.979766845703,1.97929632663727,215.760696411133,325.754699707031,0.0523356832563877,-53.3386650085449,358.767608642578,130.832412719727,36.6200218200684,483.953552246094,25.6235504150391,46.8122749328613,0.133460089564323
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.249850869178772,8.47524166107178,0.101887002587318,-0.105158373713493,0.210752800107002,23.5781898498535,-0.0440099202096462,1.0,6.21948623657227,0.898113012313843,0.750149130821228,206.951538085938,68.9289855957031,0.315726190805435,28.1086387634277,138.022537231445,0.0402603559195995,-12.1414794921875,57.0938949584961,19.0161647796631,11.107048034668,247.771881103516,3.06421804428101,11.8427581787109,0.838823616504669
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.458539515733719,26.5036907196045,0.287110179662704,-0.662713229656219,0.165305271744728,2.59696483612061,-0.0703515782952309,5.0,0.166182994842529,0.712889850139618,0.541460514068604,294.518951416016,249.415374755859,0.782556414604187,156.169082641602,45.1035690307617,0.0310186706483364,-38.2666397094727,160.198959350586,135.665588378906,16.8721199035645,387.765228271484,9.17732524871826,39.8963088989258,0.155511260032654
-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%29,0.52279007434845,62.2617950439453,0.267254054546356,-2.99921846389771,0.0517889857292175,1.02997303009033,-0.0998869389295578,20.0,0.0104127936065197,0.732745945453644,0.47720992565155,626.09912109375,685.900207519531,2.73772788047791,350.637145996094,-59.801097869873,0.0557093694806099,-131.051605224609,821.441650390625,899.900634765625,73.0906524658203,961.362182617188,95.894889831543,109.542205810547,0.0604786351323128
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.157739534974098,12.2520704269409,0.076923668384552,-0.100554779171944,0.193905726075172,4.8187837600708,-0.0260570757091045,2.0,4.43972778320312,0.923076331615448,0.842260479927063,260.566711425781,48.799243927002,0.536918759346008,23.7975635528564,211.767456054688,0.0442416183650494,-8.06117248535156,80.610466003418,15.0968236923218,13.6868495941162,285.568389892578,4.23424530029297,15.9079303741455,0.471505552530289
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.204144194722176,12.55006980896,0.0,-0.080483116209507,0.113325379788876,2.40563249588013,-0.0239177290350199,1.0,2.47189164161682,1.0,0.795855820178986,258.490112304688,66.305046081543,0.313763290643692,0.0,192.18505859375,0.0245441403239965,-7.7683629989624,83.9563369750977,21.5355587005615,7.97181797027588,324.795166015625,2.58920788764954,16.7099304199219,0.414612054824829
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.958716094493866,1.67999994754791,0.041283905506134,-0.406027644872665,0.5,16.0765762329102,-0.101506911218166,0.0,2.35864877700806,0.958716094493866,0.041283905506134,11.1328229904175,258.532135009766,0.0174842234700918,11.1328229904175,-247.399307250977,0.00874211173504591,-27.3728561401367,3.00213217735291,69.7170562744141,2.35744118690491,258.532135009766,0.635719239711761,12.2399997711182,0.25
-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%29,0.600177526473999,57.0782089233398,0.0769921764731407,-2.33536219596863,0.0776234716176987,2.20411777496338,-0.065431222319603,13.0,0.0312142483890057,0.923007845878601,0.399822473526001,612.640441894531,919.640686035156,1.55575692653656,117.973663330078,-307.000244140625,0.0245272852480412,-100.25902557373,938.737426757812,1409.14807128906,37.5826988220215,1414.30749511719,57.5872573852539,106.243789672852,0.0736392587423325
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.192615747451782,22.0108985900879,0.179284006357193,-0.245588704943657,0.204412758350372,2.38574600219727,-0.0483512170612812,4.0,1.42069971561432,0.82071602344513,0.807384252548218,342.821319580078,81.7860717773438,1.02943015098572,76.1253128051758,261.035247802734,0.0339067466557026,-20.5302848815918,145.564468383789,34.7269706726074,14.3970556259155,348.482086181641,6.11309623718262,26.6231021881104,0.273766398429871
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.287025660276413,9.83886337280273,0.176151156425476,-0.146987065672874,0.483215779066086,14.1949462890625,-0.0387004837393761,0.0,14.0569858551025,0.823848843574524,0.712974369525909,228.056259155273,91.8097457885742,0.365117222070694,56.3447685241699,136.246505737305,0.0396169126033783,-12.3789701461792,72.9474487304688,29.3668174743652,12.6721038818359,263.521240234375,4.05337524414062,14.9431371688843,0.520833790302277
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.310242086648941,14.7364835739136,0.358188599348068,-0.454246193170547,0.143624931573868,9.21174621582031,-0.0917368307709694,4.0,2.75152254104614,0.641811430454254,0.689757883548737,256.648773193359,115.4365234375,1.00992071628571,133.276702880859,141.212265014648,0.0618490688502789,-34.1339263916016,95.4952392578125,42.9522323608398,23.0131301879883,238.80859375,8.56284713745117,22.2095165252686,0.269324749708176
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.523719727993011,7.12882804870605,0.0752305239439011,-0.325918287038803,0.240013495087624,13.0196857452393,-0.089259959757328,1.0,0.996349334716797,0.924769461154938,0.476280242204666,151.991302490234,167.130264282227,0.296396017074585,24.007682800293,-15.1389665603638,0.0502697341144085,-28.4847793579102,48.5037002563477,53.3348731994629,16.0421562194824,295.113891601562,5.11939811706543,11.3491716384888,0.542313277721405
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.292564392089844,14.9632768630981,0.244776695966721,-0.364167839288712,0.1898432970047,11.6019802093506,-0.0727265998721123,4.0,0.465684592723846,0.755223333835602,0.707435607910156,274.502166748047,113.522079467773,0.880576372146606,94.9792861938477,160.980072021484,0.0445025973021984,-28.2196826934814,106.513488769531,44.0493202209473,17.2680854797363,293.044952392578,6.70043563842773,21.8407230377197,0.31678780913353
-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%2922,0.86932098865509,14.8159999847412,0.0163046102970839,-1.09853935241699,0.100675337016582,2.77520537376404,-0.0869545266032219,0.0,1.15562784671783,0.983695387840271,0.130679026246071,92.8993148803711,617.997619628906,0.165135845541954,11.5908975601196,-525.098266601562,0.0140357483178377,-61.8157043457031,66.0418395996094,439.332580566406,9.97797012329102,699.306030273438,7.09330797195435,52.4220008850098,0.239429712295532
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.323233991861343,13.5080699920654,0.317210793495178,-0.361157208681107,0.257008939981461,9.07796001434326,-0.080100990831852,3.0,0.678937137126923,0.682789206504822,0.676765978336334,253.258972167969,120.960433959961,0.756167113780975,118.706436157227,132.298538208008,0.051763866096735,-29.9753456115723,94.7744216918945,45.265739440918,19.3710422515869,255.512969970703,7.24901962280273,20.0739307403564,0.353002548217773
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.498194456100464,22.6784496307373,0.164761498570442,-0.627170622348785,0.363705605268478,2.9875864982605,-0.0770235359668732,4.0,0.7212935090065,0.835238516330719,0.501805543899536,219.672317504883,218.091506958008,0.631716549396515,72.1266250610352,1.58080196380615,0.0411534793674946,-33.7181205749512,96.1645965576172,95.4725799560547,18.0155048370361,365.63720703125,7.88653659820557,22.9055519104004,0.227560520172119
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.257888227701187,10.3636560440063,0.169659838080406,-0.177438333630562,0.304902225732803,11.8334617614746,-0.0535408854484558,2.0,8.23572063446045,0.830340147018433,0.74211174249649,208.462478637695,72.4419403076172,0.510605216026306,47.6581993103027,136.020538330078,0.0487719029188156,-15.0398712158203,58.5580291748047,20.3492622375488,13.7002429962158,233.246215820312,3.84845876693726,14.4183435440063,0.573127329349518
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.49403327703476,5.21282815933228,0.0,-0.175123825669289,0.231378927826881,36.1017227172852,-0.0680654942989349,0.0,11.6038112640381,1.0,0.50596672296524,191.571792602539,187.053497314453,0.179353967308998,0.0,4.51829767227173,0.0292602945119143,-25.7713184356689,72.5339279174805,70.8231887817383,11.0786876678467,378.625305175781,4.19467163085938,12.3071718215942,0.476484477519989
-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%29,0.506268978118896,14.9608631134033,0.308151364326477,-0.748836755752563,0.192733287811279,4.53124046325684,-0.0981903821229935,3.0,0.794017434120178,0.691848635673523,0.493730992078781,237.813095092773,243.85221862793,0.730291426181793,148.425827026367,-6.03912305831909,0.0349633805453777,-47.2949028015137,114.546325683594,117.45516204834,16.840648651123,333.239501953125,8.11155605316162,31.6191368103027,0.235716879367828
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.345149308443069,12.55006980896,0.0,-0.220686614513397,0.0909933969378471,0.515435397624969,-0.0382988564670086,1.0,1.63653671741486,1.0,0.654850721359253,249.380935668945,131.440124511719,0.418708026409149,0.0,117.940811157227,0.0332502201199532,-14.5850114822388,94.9695129394531,50.0551643371582,12.6623830795288,380.821044921875,4.82210206985474,20.2299308776855,0.243063971400261
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.228735640645027,16.787691116333,0.0721614733338356,-0.172650307416916,0.165455833077431,7.92385768890381,-0.030341936275363,2.0,2.87327408790588,0.927838504314423,0.771264374256134,272.490295410156,80.8130722045898,0.582152545452118,25.4948921203613,191.677230834961,0.0303708147257566,-10.7199077606201,96.2717361450195,28.5515289306641,10.7301111221313,327.808471679688,3.79098439216614,21.1303081512451,0.474806219339371
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.44743025302887,9.36203479766846,0.355842500925064,-0.439694195985794,0.35262069106102,12.7817068099976,-0.0983852446079254,4.0,2.66146683692932,0.644157469272614,0.55256974697113,200.169067382812,162.082153320312,0.543015778064728,128.904388427734,38.0869026184082,0.0517916418612003,-35.6401748657227,72.5114898681641,58.7144622802734,18.7615871429443,233.34684753418,6.79640769958496,16.0799655914307,0.353954076766968
-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%29,0.432562589645386,16.0432777404785,0.10863795876503,-0.435395479202271,0.276717275381088,6.97778272628784,-0.0492829084396362,3.0,1.45329833030701,0.891362071037292,0.567437410354614,254.457000732422,193.974838256836,0.571153581142426,48.7167167663574,60.4821624755859,0.0312297139316797,-22.100025177002,114.10661315918,86.984489440918,14.0043973922729,399.715118408203,6.2800178527832,28.3567237854004,0.259276390075684
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.566233694553375,3.0264139175415,0.0,-0.168652877211571,0.500762104988098,40.5810012817383,-0.0843264386057854,0.0,26.362642288208,1.0,0.433766335248947,140.624435424805,183.569549560547,0.129197433590889,0.0,-42.9451141357422,0.0443972088396549,-27.3381233215332,45.5895919799805,59.5121383666992,14.3933076858521,324.193969726562,4.66622352600098,7.45358610153198,0.5
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.547702491283417,21.9544849395752,0.0,-0.755047380924225,0.282481223344803,5.00042247772217,-0.0892342552542686,1.0,0.0,1.0,0.452297478914261,213.987487792969,259.124786376953,0.62352466583252,0.0,-45.1372909545898,0.0155165260657668,-42.2178192138672,101.240104675293,122.595115661621,7.3410587310791,473.112274169922,3.47314500808716,28.42551612854,0.124020770192146
-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%2C1-2H3,0.405811548233032,21.5064830780029,0.349859774112701,-0.755890369415283,0.181154012680054,1.90157556533813,-0.0791053771972656,4.0,3.54926180839539,0.650140225887299,0.594188451766968,392.419036865234,268.009552001953,1.10677313804626,231.057388305664,124.409477233887,0.0503928288817406,-52.2434501647949,259.164733886719,177.001159667969,33.2808647155762,429.371185302734,21.9796333312988,41.5695152282715,0.185992956161499
-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%29,0.32534471154213,22.707311630249,0.517667531967163,-0.930306434631348,0.0746685117483139,3.04345750808716,-0.110110074281693,9.0,2.35219216346741,0.482332438230515,0.674655318260193,323.214904785156,155.866638183594,1.92914211750031,248.004974365234,167.348266601562,0.0930837392807007,-52.7517051696777,154.846298217773,74.6728286743164,44.5946998596191,231.076568603516,21.3644981384277,33.1586875915527,0.137538269162178
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.204225718975067,19.9961051940918,0.00857314560562372,-0.14226321876049,0.0682967007160187,1.28468263149261,-0.0229628402739763,2.0,0.976017475128174,0.991426825523376,0.795774281024933,278.850250244141,71.5634994506836,0.554334700107574,3.00414800643921,207.286743164062,0.0282069388777018,-8.04649543762207,97.7129592895508,25.0768356323242,9.88409900665283,347.409606933594,3.46352434158325,26.4238948822021,0.427636295557022
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.372185885906219,11.0948629379272,0.0,-0.146625265479088,0.272137105464935,13.8186702728271,-0.0411880202591419,0.0,0.0,1.0,0.627814114093781,192.129730224609,113.89990234375,0.247331827878952,0.0,78.2298202514648,0.0172922052443027,-12.604754447937,58.7973899841309,34.856746673584,5.29192686080933,306.029632568359,1.61948645114899,15.7451372146606,0.335332036018372
-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%2C1H3,0.319296777248383,26.4201393127441,0.119481205940247,-0.500161945819855,0.149024114012718,5.13498687744141,-0.0382915437221527,4.0,0.309316098690033,0.880518794059753,0.680703222751617,434.880615234375,203.989013671875,1.066286444664,76.3329162597656,230.891616821289,0.0369807295501232,-24.4633026123047,277.83203125,130.322387695312,23.6258640289307,562.536743164062,15.0938472747803,50.5798606872559,0.177294686436653
-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,0.43119353055954,18.178897857666,0.315505921840668,-0.796496212482452,0.159760817885399,6.88440275192261,-0.0753663256764412,2.0,1.26108980178833,0.684494078159332,0.56880646944046,352.361297607422,267.113525390625,1.0506933927536,195.447982788086,85.2477569580078,0.0543951243162155,-46.6875419616699,218.278961181641,165.470108032227,33.6964111328125,424.02685546875,20.8740787506104,47.7431030273438,0.195106759667397
-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,,19.0240707397461,,,,,,3.0,,,,,,,,,,,,,,,,32.2139282226562,
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.364107519388199,9.43324184417725,0.305693119764328,-0.224001407623291,0.429584622383118,13.386604309082,-0.0814619585871696,2.0,3.39097428321838,0.69430685043335,0.635892510414124,188.632934570312,108.009880065918,0.391205370426178,90.6816711425781,80.6230621337891,0.029641930013895,-24.1651039123535,55.9566078186035,32.040355682373,8.79306602478027,205.961151123047,2.60839986801147,12.6447582244873,0.507070124149323
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.405809789896011,13.5080699920654,0.114452101290226,-0.309112191200256,0.191126838326454,18.2032012939453,-0.0638798773288727,2.0,0.571014761924744,0.885547876358032,0.594190180301666,241.588607788086,164.996032714844,0.452604711055756,46.5344657897949,76.5925750732422,0.0280425250530243,-25.9725780487061,98.2262115478516,67.084846496582,11.4016599655151,360.050170898438,4.63573980331421,21.0319309234619,0.391176760196686
-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%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.355948597192764,16.9228973388672,0.0900027081370354,-0.369022458791733,0.203206539154053,10.724102973938,-0.0512419529259205,2.0,1.7981379032135,0.909997284412384,0.644051432609558,269.355316162109,148.864898681641,0.667707204818726,37.6409530639648,120.490417480469,0.0338678359985352,-21.430419921875,112.649833679199,62.2583045959473,14.1642141342163,380.579254150391,5.92376041412354,30.7391014099121,0.372466444969177
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.57096141576767,9.0712423324585,0.0,-0.377651870250702,0.198885351419449,8.74507331848145,-0.062790684401989,0.0,0.600448906421661,1.0,0.42903858423233,166.050674438477,220.979019165039,0.28377965092659,0.0,-54.9283409118652,0.0220807529985905,-24.3018608093262,64.2665481567383,85.5254440307617,8.54590797424316,387.029693603516,3.30752015113831,21.7287578582764,0.191561058163643
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.322327673435211,6.9924488067627,0.0738276764750481,-0.184992119669914,0.216230019927025,11.5163097381592,-0.0360544472932816,1.0,6.46722555160522,0.926172316074371,0.677672326564789,200.597534179688,95.4121017456055,0.388933509588242,21.8537044525146,105.185432434082,0.0530203767120838,-10.6724643707275,59.3787994384766,28.2429008483887,15.6945419311523,274.155914306641,4.64573574066162,16.3275508880615,0.526972889900208
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.409269422292709,11.2576560974121,0.0803526490926743,-0.396343916654587,0.132277294993401,4.09258890151978,-0.0578569173812866,1.0,0.8985475897789,0.919647336006165,0.590730547904968,230.54508972168,159.726043701172,0.572074174880981,31.3593196868896,70.8190383911133,0.0423648618161678,-22.5798835754395,89.97509765625,62.3364677429199,16.5337829589844,358.911804199219,6.45265865325928,22.2603435516357,0.358369529247284
-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%2C5-8H2,0.379647254943848,22.9688987731934,0.124300889670849,-0.587246954441071,0.0680282711982727,9.08724212646484,-0.0554113015532494,2.0,1.33070516586304,0.87569910287857,0.620352745056152,441.457183837891,270.165649414062,0.959575653076172,88.4553527832031,171.291534423828,0.0434867218136787,-39.4319496154785,314.151031494141,192.256057739258,30.9461460113525,623.16748046875,22.0219841003418,33.6631011962891,0.239195823669434
-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%29,0.475538462400436,16.0148620605469,0.204097896814346,-0.655237793922424,0.160020217299461,7.17715406417847,-0.0722596123814583,4.0,3.89751243591309,0.795902073383331,0.524461507797241,215.961975097656,195.816513061523,0.722648143768311,84.0431289672852,20.1454620361328,0.0420353189110756,-29.754955291748,88.9284973144531,80.6330337524414,17.3092403411865,327.735382080078,7.12757301330566,26.2671375274658,0.243494555354118
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.483827829360962,28.5644836425781,0.142413839697838,-0.764390051364899,0.287396132946014,1.03048598766327,-0.0906511098146439,4.0,5.43571138381958,0.857586145401001,0.516172170639038,260.438140869141,244.118591308594,0.815490245819092,71.8558654785156,16.31955909729,0.0443885922431946,-45.7386283874512,131.405822753906,123.171684265137,22.3965644836426,432.700897216797,11.3003368377686,31.9395160675049,0.178247466683388
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.21927747130394,6.28882789611816,0.21927747130394,-0.0824412629008293,0.187773495912552,43.0885238647461,-0.0824412629008293,1.0,2.6101086139679,0.780722558498383,0.780722558498383,153.413757324219,43.0885238647461,0.293526530265808,43.0885238647461,110.325233459473,0.0476121939718723,-16.1998958587646,30.1461524963379,8.46699237823486,9.3559045791626,153.413757324219,1.8384565114975,6.98917198181152,1.0
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.452324569225311,7.92603492736816,0.0608968622982502,-0.212523996829987,0.286530375480652,11.1616172790527,-0.0357555337250233,1.0,5.55077266693115,0.93910312652588,0.547675430774689,174.556045532227,144.165664672852,0.257324457168579,19.4091529846191,30.3903923034668,0.0350491590797901,-11.3960647583008,55.6348037719727,45.9487266540527,11.1709280014038,299.312561035156,3.56041717529297,14.3739652633667,0.575069785118103
-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%29,0.569947004318237,25.6128978729248,0.0660321563482285,-1.21592998504639,0.138939648866653,2.13879108428955,-0.0704919621348381,5.0,0.0558709464967251,0.93396782875061,0.430053025484085,314.685211181641,417.050659179688,0.917478919029236,48.3180961608887,-102.365440368652,0.0326526314020157,-51.5814971923828,230.266464233398,305.170928955078,23.893102645874,683.417785644531,17.4834403991699,53.9291038513184,0.131987690925598
\ No newline at end of file
+SMILES,RHSA,THSA,RPCS,nHBAcc,FPSA-2,PNSA-1,PNSA-2,FPSA-3,PNSA-3,WPSA-1,TPSA,WPSA-3,PPSA-1,PPSA-2,RNCG,DPSA-1,PPSA-3,DPSA-2,WNSA-1,bpol,apol,FNSA-2,WNSA-2,RPSA,RPCG,RNCS,FNSA-3,WNSA-3
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.0,345.358489990234,2.72550868988037,0.0,0.288646668195724,144.60090637207,-71.8018646240234,0.0360590294003487,-8.00069618225098,69.3333358764648,0.0,4.30084991455078,200.757583618164,99.6865844726562,0.123182572424412,56.1566886901855,12.4532918930054,171.48844909668,49.9391479492188,8.74565601348877,22.9343433380127,-0.207905307412148,-24.797384262085,0.0,0.125589475035667,1.73939263820648,-0.0231663528829813,-2.76310849189758
+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,,,,,,,,,,,,,,,,15.7444486618042,29.9155502319336,,,,,,,
+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%29,0.872206747531891,473.638549804688,1.02841210365295,5.0,1.12467038631439,218.832427978516,-412.238403320312,0.042874276638031,-29.2862815856934,176.053115844727,69.3961791992188,12.6430549621582,324.202301025391,610.735107421875,0.156257629394531,105.369895935059,23.2822227478027,1022.97351074219,118.833610534668,24.7861042022705,38.069896697998,-0.759138166904449,-223.859771728516,0.127793252468109,0.12481415271759,3.16842842102051,-0.0539307706058025,-15.903468132019
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,1.0,572.33203125,0.718527555465698,0.0,0.211941912770271,432.344757080078,-374.633514404297,0.0168178509920835,-44.2299842834473,80.1191787719727,0.0,5.50892162322998,139.987243652344,121.301139831543,0.147448465228081,-292.357513427734,9.625394821167,495.934661865234,247.444747924805,7.56603479385376,35.3539657592773,-0.654573798179626,-214.414764404297,0.0,0.141034826636314,9.4028091430664,-0.0772802904248238,-25.3142356872559
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.609617710113525,219.441909790039,12.2290506362915,2.0,0.55940043926239,96.059211730957,-73.2946929931641,0.0658017620444298,-36.7412261962891,94.9977493286133,140.524520874023,8.52631855010986,263.9072265625,201.365386962891,0.515052974224091,167.848022460938,23.6864261627197,274.660095214844,34.5780906677246,8.47524166107178,10.8847579956055,-0.203615352511406,-26.3836307525635,0.390382289886475,0.275024473667145,26.8426666259766,-0.102068468928337,-13.2256078720093
+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%29,0.730928897857666,335.439605712891,0.405697405338287,5.0,1.15897464752197,145.690460205078,-247.387802124023,0.0603962503373623,-29.0217609405518,143.749099731445,123.482734680176,12.7200365066528,313.231872558594,531.879333496094,0.204258933663368,167.541412353516,27.7171878814697,779.267150878906,66.8606033325195,16.7164840698242,33.7275161743164,-0.539062440395355,-113.531784057617,0.269071102142334,0.218649342656136,2.68166565895081,-0.0632389411330223,-13.3187351226807
+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,,,,,,,,,,,,,,,,16.4736557006836,29.5843448638916,,,,,,,
+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%29,0.622518122196198,227.796661376953,1.27251887321472,5.0,0.899799764156342,143.028717041016,-211.278961181641,0.0387501157820225,-34.574779510498,81.5649490356445,138.131103515625,5.18876123428345,222.899047851562,329.261688232422,0.234970092773438,79.8703308105469,14.1797428131104,540.540649414062,52.3381767272949,16.7164840698242,26.6875152587891,-0.577378869056702,-77.3128356933594,0.377481877803802,0.251325368881226,6.33033037185669,-0.0944852605462074,-12.6518716812134
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.919156730175018,308.408599853516,4.38405418395996,2.0,0.456772297620773,81.8435516357422,-49.4443321228027,0.0360738933086395,-15.8145427703857,85.121940612793,27.1256885528564,4.06131649017334,253.690734863281,153.262771606445,0.519317388534546,171.847183227539,12.1040287017822,202.707107543945,27.4613189697266,12.1168632507324,17.1431369781494,-0.147359997034073,-16.5902690887451,0.0808432698249817,0.202220171689987,14.086841583252,-0.047132421284914,-5.30632162094116
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.898972511291504,297.980895996094,2.68034934997559,2.0,0.474046289920807,141.444839477539,-116.961433410645,0.0536097921431065,-20.6141300201416,62.9867515563965,33.4874153137207,5.89017391204834,190.023452758789,157.131317138672,0.364190459251404,48.5786094665527,17.769947052002,274.092742919922,46.8844795227051,6.75244903564453,19.607551574707,-0.352858573198318,-38.7690048217773,0.101027503609657,0.150138646364212,4.75174856185913,-0.0621903538703918,-6.83293056488037
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,1.0,380.979522705078,1.69020962715149,1.0,0.460021615028381,114.643096923828,-75.4392242431641,0.0337392091751099,-10.6111879348755,101.468734741211,0.0,4.89709138870239,266.33642578125,175.258819580078,0.251741081476212,151.693344116211,12.8539485931396,250.698043823242,43.6766738891602,14.7364835739136,26.8435153961182,-0.198013842105865,-28.7408008575439,0.0,0.094676397740841,1.72755217552185,-0.0278523825109005,-4.04264545440674
+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%2C3-4H2,0.852713584899902,442.177795410156,0.0,3.0,0.562516391277313,314.997161865234,-451.388519287109,0.0226216930896044,-46.0157623291016,105.55500793457,76.3759307861328,6.08292722702026,203.556549072266,291.694976806641,0.194431900978088,-111.440620422363,11.7305631637573,743.08349609375,163.342956542969,17.6948623657227,37.9251365661621,-0.870475947856903,-234.069198608398,0.147286430001259,0.188113421201706,5.37108373641968,-0.0887386575341225,-23.861644744873
+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%2C15-18H2,0.739921510219574,456.133270263672,1.90398037433624,6.0,1.2855396270752,210.11164855957,-409.771148681641,0.0647010803222656,-49.7854957580566,250.499252319336,160.32844543457,24.5880317687988,406.350067138672,792.485961914062,0.154761627316475,196.238403320312,39.8857421875,1202.25708007812,129.525787353516,12.3944835662842,38.6455154418945,-0.664714694023132,-252.60823059082,0.260078519582748,0.101241655647755,3.15876746177673,-0.0807600766420364,-30.6908512115479
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.748512327671051,280.863159179688,5.73542451858521,3.0,0.741922616958618,145.010559082031,-175.35368347168,0.0469124093651772,-29.1113624572754,86.3843307495117,94.365333557129,6.60509967803955,230.21794128418,278.390502929688,0.324988603591919,85.2073822021484,17.6028728485107,453.744201660156,54.4120941162109,19.4472770690918,25.6507225036621,-0.467325061559677,-65.7976989746094,0.251487672328949,0.173536017537117,11.2914743423462,-0.0775830298662186,-10.9234132766724
+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%2C1H3,0.8442901968956,476.961059570312,5.2889986038208,1.0,0.668344795703888,233.461654663086,-265.932342529297,0.0389060638844967,-24.8365497589111,187.252380371094,87.9644470214844,12.4165134429932,331.463836669922,377.565032958984,0.264260560274124,98.002197265625,21.9790287017822,643.497375488281,131.888442993164,15.8296909332275,37.7723083496094,-0.470738768577576,-150.231948852539,0.155709818005562,0.209171205759048,5.26808834075928,-0.0439642928540707,-14.030800819397
+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%2C1-4H3,0.96037769317627,1140.69958496094,0.615422189235687,4.0,1.2753232717514,457.183746337891,-947.924682617188,0.0223692040890455,-34.1054000854492,867.752014160156,47.0618667602539,31.5579624176025,730.577697753906,1514.77978515625,0.150228843092918,273.393981933594,26.5692768096924,2462.70434570312,543.025207519531,47.289867401123,70.7861328125,-0.798076689243317,-1125.90844726562,0.039622325450182,0.141805157065392,0.744432389736176,-0.0287140160799026,-40.5090789794922
+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%29,0.849095523357391,376.68212890625,2.24793720245361,4.0,0.957928478717804,149.01496887207,-214.946426391602,0.0608230642974377,-24.9496974945068,130.698226928711,66.9453735351562,11.9703054428101,294.612548828125,424.963409423828,0.209673345088959,145.597564697266,26.9827842712402,639.909851074219,66.1071395874023,16.2648983001709,32.4751014709473,-0.484520047903061,-95.3561401367188,0.150904476642609,0.0993306338787079,4.95266246795654,-0.0562401935458183,-11.0683717727661
+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%29,0.854307293891907,545.194152832031,0.0,4.0,1.44206476211548,150.748016357422,-284.621337890625,0.0437245741486549,-28.5882472991943,311.059204101562,92.9768524169922,17.8073673248291,487.422973632812,920.283935546875,0.184827923774719,336.674957275391,27.9037551879883,1204.9052734375,96.2030181884766,33.8073463439941,52.5286521911621,-0.445995420217514,-181.637084960938,0.145692691206932,0.0763495489954948,3.68458271026611,-0.0447971597313881,-18.2441902160645
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.775544345378876,170.597671508789,16.6975288391113,0.0,0.143353015184402,132.948608398438,-48.1751861572266,0.0491720587015152,-22.5628070831299,19.1425685882568,49.3738594055176,2.37931180000305,87.022933959961,31.5335845947266,0.623035907745361,-45.925666809082,10.8164529800415,79.7087707519531,29.2449073791504,3.80941390991211,5.83058595657349,-0.219006448984146,-10.5971689224243,0.224455669522285,0.522070586681366,30.7616882324219,-0.102571479976177,-4.96317529678345
+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%2C2H3,0.868271708488464,659.043518066406,3.1936469078064,1.0,0.806926369667053,342.193664550781,-502.805053710938,0.0366317108273506,-44.5257186889648,316.390258789062,99.9856262207031,21.1044521331787,416.835479736328,612.480651855469,0.256248772144318,74.6418304443359,27.8045349121094,1115.28564453125,259.734954833984,26.236967086792,52.8070335388184,-0.662431836128235,-381.643676757812,0.131728321313858,0.14821857213974,5.10837173461914,-0.0586614087224007,-33.7963180541992
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.763740956783295,499.1474609375,0.389814496040344,6.0,1.47558069229126,193.677322387695,-406.145172119141,0.0360098890960217,-36.8848419189453,300.556457519531,154.408538818359,15.3811006546021,459.878662109375,964.374633789062,0.157860830426216,266.201354980469,23.5344791412354,1370.51977539062,126.578979492188,35.2959671020508,55.7060317993164,-0.621438980102539,-265.438629150391,0.236259073019028,0.129117384552956,3.35828590393066,-0.0564371533691883,-24.1063079833984
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.69262158870697,246.555847167969,8.60402488708496,3.0,0.622469305992126,115.813034057617,-106.853996276855,0.045166589319706,-27.2117004394531,85.4915390014648,109.418960571289,5.72342252731323,240.161773681641,221.583389282227,0.359317004680634,124.348731994629,16.0781669616699,328.437377929688,41.2265243530273,13.5080699920654,20.0739307403564,-0.300172924995422,-38.0373306274414,0.307378381490707,0.280604749917984,10.8264503479004,-0.0764427706599236,-9.6866798400879
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.561124861240387,187.46826171875,9.45810222625732,0.0,0.501027345657349,146.635131835938,-130.937026977539,0.0664862468838692,-33.1015434265137,62.6287117004395,146.625411987305,7.42110061645508,187.458541870117,167.390060424805,0.400645881891251,40.8234024047852,22.2126350402832,298.327087402344,48.9898719787598,6.559241771698,16.164758682251,-0.391917139291763,-43.7452354431152,0.438875168561935,0.244030743837357,13.246940612793,-0.0990786254405975,-11.0590162277222
+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%2C1-5H3,0.836987853050232,828.065612792969,0.0,7.0,1.80654180049896,306.761627197266,-803.234008789062,0.0409719422459602,-40.155647277832,675.30224609375,161.274459838867,40.103084564209,682.578430175781,1787.2841796875,0.14866216480732,375.816802978516,40.5351867675781,2590.51831054688,303.491577148438,41.6174163818359,61.7825813293457,-0.811888694763184,-794.671630859375,0.163012146949768,0.113335512578487,5.19055271148682,-0.0405883155763149,-39.7275924682617
+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%2C1-2H3,0.739142954349518,495.203002929688,17.9255523681641,3.0,0.819966197013855,205.397155761719,-242.880233764648,0.054224394261837,-27.5469493865967,311.248931884766,174.766174316406,24.33909034729,464.572021484375,549.352111816406,0.23662705719471,259.174865722656,36.328670501709,792.232299804688,137.609756469727,20.2941055297852,42.6258964538574,-0.362524479627609,-162.722259521484,0.260857045650482,0.178123235702515,9.23225212097168,-0.0411167405545712,-18.4556064605713
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.84073531627655,278.14501953125,4.59099769592285,2.0,0.531887948513031,112.946014404297,-91.2151489257812,0.0586154982447624,-18.9902572631836,72.0855407714844,52.6903991699219,6.41558837890625,217.889419555664,175.967376708984,0.372716456651688,104.943397521973,19.3920841217041,267.182525634766,37.3665428161621,7.42565584182739,18.0943431854248,-0.275711536407471,-30.1772022247314,0.15926468372345,0.153498813509941,5.24720001220703,-0.0574009157717228,-6.28264951705933
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.926253259181976,340.696411132812,3.58530688285828,1.0,0.340443581342697,135.218200683594,-72.7949371337891,0.0402441471815109,-20.7177581787109,85.5568466186523,27.1256885528564,5.4447546005249,232.603881835938,125.222671508789,0.489779651165009,97.3856735229492,14.8026857376099,198.017608642578,49.7362442016602,8.29924201965332,17.8407573699951,-0.197908014059067,-26.7755851745605,0.0737467631697655,0.155686259269714,13.2856111526489,-0.0563254877924919,-7.62044906616211
+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%29,0.73622739315033,474.795684814453,1.96009576320648,8.0,1.80425477027893,199.525375366211,-521.268920898438,0.0687583014369011,-54.586727142334,287.225982666016,170.107894897461,28.5966186523438,445.378204345703,1163.5703125,0.150420859456062,245.852813720703,44.3424758911133,1684.83923339844,128.674621582031,28.9269332885742,41.075065612793,-0.808289706707001,-336.168182373047,0.26377260684967,0.0804756805300713,5.02063131332397,-0.0846432372927666,-35.2031745910645
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.733400404453278,233.457336425781,4.68679809570312,3.0,0.450839400291443,125.639984130859,-93.578353881836,0.0403814539313316,-26.0789375305176,61.3348121643066,84.8644485473633,4.09180212020874,192.681793212891,143.512008666992,0.402633428573608,67.0418167114258,12.8542957305908,237.090347290039,39.9939422607422,8.86482810974121,12.5531721115112,-0.293974071741104,-29.7880268096924,0.2665995657444,0.48702672123909,9.99882507324219,-0.0819263383746147,-8.30149364471436
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.904779016971588,358.212738037109,14.8335084915161,1.0,0.199025839567184,218.61296081543,-97.157844543457,0.0331658311188221,-21.0659770965576,70.1947326660156,37.6991119384766,5.19861745834351,177.298889160156,78.7966918945312,0.671462893486023,-41.3140716552734,13.130744934082,175.954528808594,86.5514602661133,7.74603509902954,10.853964805603,-0.245402708649635,-38.4659423828125,0.0952209755778313,0.421717315912247,25.3135547637939,-0.0532087571918964,-8.34027004241943
+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%2C1-2H3,0.977064490318298,762.849731445312,3.50491809844971,3.0,0.701174795627594,259.215484619141,-272.091094970703,0.0423162095248699,-19.2110233306885,407.196960449219,17.9070777893066,25.795166015625,521.541320800781,547.447021484375,0.287922322750092,262.325836181641,33.0386695861816,819.5380859375,202.384262084961,17.05810546875,37.94189453125,-0.348496586084366,-212.436965942383,0.0229355376213789,0.11823546141386,5.15584754943848,-0.0246056411415339,-14.9991369247437
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.899205923080444,394.634185791016,2.32415413856506,3.0,0.778003990650177,97.7495727539062,-97.841926574707,0.0293508507311344,-15.7992658615112,149.707229614258,44.2354583740234,5.6531662940979,341.120056152344,341.442321777344,0.301293849945068,243.370483398438,12.881196975708,439.284240722656,42.8993186950684,21.9833126068115,29.3546886444092,-0.222940757870674,-42.9398498535156,0.100794069468975,0.362270295619965,0.463347345590591,-0.0359999090433121,-6.93381786346436
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.96146422624588,311.570068359375,0.965947031974792,2.0,0.421060681343079,101.560844421387,-62.2829742431641,0.0369360111653805,-11.2087621688843,72.101921081543,12.4878311157227,3.87878060340881,222.497055053711,136.448043823242,0.395191729068756,120.93620300293,11.9694061279297,198.731002807617,32.9115943908691,10.5904493331909,19.3295516967773,-0.192197054624557,-20.1832885742188,0.0385358035564423,0.213298976421356,4.93508768081665,-0.0345887653529644,-3.63228797912598
+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%2C1H3,0.689731538295746,405.060638427734,4.05806493759155,3.0,1.45216631889343,168.36164855957,-342.750030517578,0.0560151673853397,-40.7732009887695,246.015197753906,182.212249755859,19.3190383911133,418.911224365234,852.817932128906,0.192374989390373,250.549575805664,32.8961868286133,1195.56787109375,98.8742294311523,26.1133117675781,45.4006881713867,-0.583629906177521,-201.287780761719,0.310268461704254,0.133995652198792,3.11185693740845,-0.0694280341267586,-23.9449939727783
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.545425415039062,174.930328369141,10.0288095474243,0.0,0.476378351449966,138.571716308594,-116.231750488281,0.0658842772245407,-32.4997901916504,58.4199714660645,145.792404174805,6.77705907821655,182.151016235352,152.785369873047,0.429665774106979,43.5792961120605,21.1305847167969,269.017120361328,44.4430999755859,6.559241771698,16.164758682251,-0.362405717372894,-37.2781639099121,0.454574584960938,0.259644895792007,15.0752372741699,-0.101332977414131,-10.4234218597412
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.823946058750153,400.699859619141,1.4708958864212,4.0,0.967369198799133,171.693176269531,-256.727630615234,0.0633734911680222,-29.1634922027588,153.007781982422,85.6182174682617,14.9881649017334,314.624908447266,470.449127197266,0.201304972171783,142.931732177734,30.819673538208,727.1767578125,83.4974975585938,12.6648979187012,34.8551025390625,-0.527900636196136,-124.851287841797,0.176053941249847,0.0829052925109863,2.69765901565552,-0.0599679388105869,-14.1827335357666
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.440101772546768,137.836196899414,12.656964302063,3.0,0.594361841678619,105.310569763184,-94.3013916015625,0.0989134535193443,-30.1071701049805,65.1066207885742,175.355453491211,9.7023229598999,207.881088256836,186.149169921875,0.363919317722321,102.570510864258,30.9788684844971,280.450561523438,32.9823913574219,7.38203477859497,9.5579652786255,-0.301098048686981,-29.5344104766846,0.559898257255554,0.307224780321121,8.88195610046387,-0.096130184829235,-9.4293146133423
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,1.0,340.584564208984,2.22294759750366,1.0,0.334594696760178,69.3397216796875,-29.1316184997559,0.0263627637177706,-7.57931470870972,92.3818054199219,0.0,3.05802392959595,271.244842529297,113.957786560059,0.387785345315933,201.905120849609,8.97875022888184,143.089401245117,23.616039276123,12.55006980896,18.4699306488037,-0.0855341702699661,-9.92177963256836,0.0,0.107013434171677,1.30201923847198,-0.0222538411617279,-2.58139753341675
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1.0,687.635559082031,0.0,0.0,0.415878683328629,414.838500976562,-434.874938964844,0.02630346827209,-41.678035736084,187.5849609375,0.0,12.4374027252197,272.797058105469,285.972991943359,0.124397866427898,-142.041442871094,18.0872001647949,720.847900390625,285.257720947266,11.9388628005981,41.5411376953125,-0.632420659065247,-299.035491943359,0.0,0.265073329210281,8.90415668487549,-0.0606106445193291,-28.6592998504639
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.37970045208931,140.554000854492,5.97143983840942,5.0,0.711411714553833,183.212249755859,-258.066925048828,0.0850258320569992,-47.7771224975586,69.2065658569336,229.616744995117,11.650782585144,186.95849609375,263.343811035156,0.237448588013649,3.7462592124939,31.4740772247314,521.410705566406,67.8198089599609,8.04203510284424,15.1219654083252,-0.697156488895416,-95.5288314819336,0.620299577713013,0.195751592516899,6.55263566970825,-0.129067793488503,-17.6856918334961
+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,0.693952143192291,304.575286865234,6.39312219619751,2.0,0.731441140174866,191.55094909668,-248.610458374023,0.0527790412306786,-34.5092926025391,108.561180114746,134.324249267578,10.166974067688,247.348587036133,321.029174804688,0.277091830968857,55.7976379394531,23.1646957397461,569.6396484375,84.0716171264648,10.6616563796997,32.3803443908691,-0.566440463066101,-109.115013122559,0.306047827005386,0.167824178934097,7.45724153518677,-0.0786268636584282,-15.1461124420166
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,1.0,,,,,,,,,,,,,,,,8.47524166107178,14.4047584533691,,,,,,,
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.682049751281738,183.927917480469,0.319242000579834,3.0,0.468950837850571,116.699729919434,-96.4769439697266,0.0479131415486336,-26.5703716278076,41.2512283325195,85.7414474487305,3.48431897163391,152.969650268555,126.46167755127,0.404590845108032,36.2699165344238,12.9207067489624,222.938629150391,31.4703426361084,7.08403491973877,11.7579650878906,-0.357760101556778,-26.0168762207031,0.317950278520584,0.281978189945221,13.6308660507202,-0.0985294356942177,-7.16521549224854
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.929934740066528,593.223205566406,0.622775793075562,4.0,0.86146205663681,125.925491333008,-135.160827636719,0.0262646768242121,-14.2254409790039,326.610595703125,44.6959609985352,10.6881704330444,511.993682861328,549.543151855469,0.24514028429985,386.068206787109,16.7547397613525,684.703979492188,80.3302841186523,34.0557250976562,35.5742721557617,-0.211877673864365,-86.2216873168945,0.0700652450323105,0.25693279504776,5.01258563995361,-0.0222997553646564,-9.07468128204346
+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%2C1-2H3,0.844451546669006,463.470336914062,1.57158720493317,2.0,1.09362053871155,163.458480834961,-254.582397460938,0.0502053536474705,-30.0811214447021,211.51448059082,85.3714828491211,15.1232242584229,385.383331298828,600.224670410156,0.222817689180374,221.924850463867,27.5547962188721,854.807067871094,89.7128448486328,20.0033111572266,39.1126861572266,-0.463853865861893,-139.725463867188,0.155548423528671,0.0797325149178505,3.42027568817139,-0.0548083670437336,-16.5097770690918
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.938259840011597,331.950622558594,0.0,1.0,0.435424357652664,37.6934089660645,-18.3697528839111,0.0312098432332277,-8.83878135681152,111.834434509277,21.8432884216309,3.90654015541077,316.100494384766,154.050491333008,0.77616161108017,278.407104492188,11.0418529510498,172.42024230957,13.3356990814209,15.0344839096069,17.603515625,-0.051922183483839,-6.49910640716553,0.0617401488125324,0.123332180082798,16.9539222717285,-0.0249828547239304,-3.1271071434021
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,1.0,264.656036376953,6.17570829391479,0.0,0.216638594865799,53.3683624267578,-14.4819602966309,0.028104156255722,-4.16008949279785,55.9185638427734,0.0,1.96849429607391,211.287689208984,57.3347129821777,0.368415772914886,157.919326782227,7.43793439865112,71.8166732788086,14.1242589950562,8.74565601348877,12.3743438720703,-0.0547199286520481,-3.83273816108704,0.0,0.196872562170029,9.1530818939209,-0.0157188531011343,-1.10099291801453
+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%29,0.684511840343475,465.570678710938,0.431309461593628,5.0,1.59007966518402,250.28742980957,-629.699035644531,0.0470262803137302,-49.7717590332031,292.370941162109,214.579223632812,21.7545413970947,429.862487792969,1081.49255371094,0.155744194984436,179.575057983398,31.984920501709,1711.19152832031,170.232971191406,32.564380645752,64.4416198730469,-0.925823867321014,-428.289733886719,0.315488129854202,0.103899396955967,3.55276966094971,-0.0731776356697083,-33.8522567749023
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.710620164871216,255.324691772461,0.428518325090408,4.0,0.839886844158173,117.620391845703,-146.866104125977,0.0459810271859169,-29.289493560791,86.8345260620117,103.973709106445,5.93593645095825,241.678009033203,301.769989013672,0.315409749746323,124.0576171875,16.5209102630615,448.636108398438,42.2608184814453,14.9632768630981,21.8407230377197,-0.408757984638214,-52.7687530517578,0.289379835128784,0.189249560236931,8.81184387207031,-0.0815185755491257,-10.5236682891846
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.936970114707947,430.125854492188,0.629645228385925,0.0,0.817210853099823,99.3480606079102,-103.611511230469,0.0419566668570042,-14.8980274200439,165.129684448242,28.9345264434814,8.84179878234863,359.712341308594,375.149139404297,0.331758260726929,260.3642578125,19.2606449127197,478.760620117188,45.6067581176758,19.1368980407715,30.2991027832031,-0.225703448057175,-47.5639381408691,0.0630298927426338,0.101118057966232,5.02638864517212,-0.0324533060193062,-6.8390941619873
+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,1.0,510.707641601562,1.77603185176849,0.0,0.35937488079071,272.325836181641,-209.669784545898,0.0299597308039665,-20.7177543640137,121.74340057373,0.0,7.8141655921936,238.381790161133,183.535507202148,0.164554670453072,-33.9440498352051,15.3006639480591,393.205291748047,139.078887939453,11.0948629379272,36.8651351928711,-0.410547584295273,-107.079963684082,0.0,0.17430254817009,7.03418159484863,-0.040566761046648,-10.5807161331177
+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%2C1H3,0.619462728500366,402.665649414062,0.0504400841891766,8.0,1.7804958820343,213.748474121094,-567.038513183594,0.0592395924031734,-63.1984176635742,283.589569091797,247.358367919922,25.0305767059326,436.275512695312,1157.36499023438,0.148254826664925,222.527053833008,38.5071563720703,1724.40356445312,138.941635131836,20.2941055297852,32.9958953857422,-0.872334718704224,-368.588623046875,0.380537271499634,0.0891048386693001,2.27150559425354,-0.0972247421741486,-41.0804862976074
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.884309470653534,214.095748901367,6.19871854782104,2.0,0.461000919342041,28.0092620849609,-14.6015577316284,0.052670419216156,-7.33953714370728,51.8336524963379,28.0092620849609,3.08726787567139,214.095748901367,111.610626220703,0.515679061412811,186.086486816406,12.7517719268799,126.212188720703,6.78118228912354,8.74565601348877,11.0543441772461,-0.0603108443319798,-3.53511023521423,0.115690551698208,0.263350993394852,8.44452953338623,-0.0303155109286308,-1.77693867683411
+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%29,0.625640511512756,317.009704589844,1.63789188861847,6.0,1.30552911758423,195.506729125977,-415.595672607422,0.0732774510979652,-41.5472717285156,157.678588867188,189.686569213867,18.8133335113525,311.189544677734,661.506713867188,0.153296291828156,115.682807922363,37.1294097900391,1077.10241699219,99.0625381469727,19.1368980407715,34.1031036376953,-0.820206642150879,-210.580780029297,0.374359518289566,0.129555895924568,5.22574806213379,-0.0819964036345482,-21.0518474578857
+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,0.961513459682465,582.710876464844,0.78325092792511,0.0,0.400227338075638,365.000610351562,-367.298370361328,0.0286235734820366,-39.454776763916,146.075317382812,23.3241901397705,10.5128231048584,241.034439086914,242.551803588867,0.305923640727997,-123.966178894043,17.3468894958496,609.850158691406,221.203170776367,11.6644487380981,33.6535491943359,-0.606067836284637,-222.595687866211,0.0384865365922451,0.125786408782005,7.13542079925537,-0.0651031211018562,-23.9109783172607
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.802499711513519,340.859191894531,0.758858919143677,3.0,0.719877660274506,129.288497924805,-133.798889160156,0.0417061299085617,-24.5076103210449,125.49494934082,83.8876037597656,7.52419519424438,295.458282470703,305.765716552734,0.323197364807129,166.169784545898,17.7145442962646,439.564605712891,54.9148750305176,15.8296909332275,24.1323089599609,-0.315008610486984,-56.8306503295898,0.197500258684158,0.225514903664589,9.25031566619873,-0.0576993450522423,-10.4095287322998
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.711482048034668,267.641448974609,0.825266480445862,3.0,0.868791699409485,100.706825256348,-119.479461669922,0.0420996844768524,-27.5991497039795,103.623954772949,108.533126831055,5.95741271972656,275.467742919922,326.817321777344,0.279419660568237,174.76091003418,15.8368301391602,446.296813964844,37.8833465576172,18.8825187683105,29.8794803619385,-0.317617058753967,-44.9451370239258,0.288517981767654,0.218680948019028,8.18832302093506,-0.0733679309487343,-10.382098197937
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.702096581459045,252.666091918945,12.1642713546753,1.0,0.507577419281006,126.768676757812,-99.337387084961,0.054149754345417,-21.9394264221191,83.8883743286133,107.207618713379,7.01288557052612,233.105026245117,182.663772583008,0.354353904724121,106.336349487305,19.4870738983154,282.001159667969,45.6207160949707,11.6196556091309,22.7783432006836,-0.276034027338028,-35.7489128112793,0.297903448343277,0.340491086244583,7.11457538604736,-0.0609642378985882,-7.89542293548584
+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%29,0.851845860481262,461.722198486328,4.87295389175415,2.0,0.68709272146225,197.910705566406,-214.190887451172,0.0397311002016068,-25.5956134796143,186.518997192383,80.3033142089844,11.6726655960083,344.114807128906,372.421783447266,0.321722656488419,146.204116821289,21.535270690918,586.612670898438,107.272644042969,15.5316905975342,35.2103080749512,-0.395167529582977,-116.096923828125,0.148154124617577,0.202459469437599,13.2120304107666,-0.0472221560776234,-13.8734750747681
+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%29,0.841725885868073,412.726593017578,0.0366172306239605,6.0,1.1506119966507,169.550704956055,-298.200866699219,0.0326527245342731,-29.181453704834,157.290756225586,77.6071548461914,7.85060262680054,320.783050537109,564.183959960938,0.154014647006989,151.232345581055,16.0107326507568,862.384826660156,83.1364364624023,23.6245193481445,35.9554824829102,-0.608158946037292,-146.217956542969,0.15827414393425,0.0970291495323181,0.571549355983734,-0.0595134496688843,-14.3086519241333
+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%29,0.942843616008759,424.626800537109,2.37359595298767,3.0,0.738242983818054,206.985717773438,-282.760070800781,0.0482046045362949,-25.4486389160156,109.611755371094,25.7414245605469,9.77741527557373,243.382522583008,332.481201171875,0.20823435485363,36.3968086242676,21.7098236083984,615.241271972656,93.2197875976562,15.9944839477539,32.7455177307129,-0.627841949462891,-127.346153259277,0.0571563951671124,0.104883171617985,0.441576570272446,-0.0565062910318375,-11.4612588882446
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.914881467819214,380.788360595703,0.253234624862671,0.0,0.326546669006348,303.470794677734,-365.832763671875,0.0270664785057306,-34.3078575134277,46.9263954162598,35.4277076721191,4.68888330459595,112.745277404785,135.913970947266,0.167047291994095,-190.725494384766,11.2655029296875,501.746734619141,126.309410095215,11.0220346450806,19.131965637207,-0.878949165344238,-152.265472412109,0.0851185470819473,0.143301486968994,2.90196347236633,-0.0824280008673668,-14.2794818878174
+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%29,0.913814663887024,1170.49389648438,0.0467840880155563,11.0,1.73240911960602,697.101684570312,-2649.74438476562,0.0304078869521618,-77.9653625488281,747.76416015625,110.393730163574,49.8894004821777,583.785949707031,2219.021484375,0.0760462805628777,-113.315742492676,38.9490852355957,4868.76611328125,892.908874511719,64.9298629760742,108.576133728027,-2.06867837905884,-3394.02490234375,0.086185336112976,0.077561654150486,0.0,-0.0608682334423065,-99.8648681640625
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,1.0,290.461120605469,0.0,0.0,0.150446519255638,193.227020263672,-86.8399276733398,0.0170025993138552,-28.7022666931152,28.2427234649658,0.0,1.43446946144104,97.2340927124023,43.6988639831543,0.3819200694561,-95.992935180664,4.93859386444092,130.538787841797,56.1249389648438,8.46603488922119,16.8939647674561,-0.298972636461258,-25.2236232757568,0.0,0.173232227563858,21.4370918273926,-0.0988162085413933,-8.33689212799072
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,1.0,346.170227050781,0.542976200580597,2.0,0.408422619104385,101.05867767334,-58.2920532226562,0.0288972090929747,-13.1075754165649,84.8503189086914,0.0,3.46286296844482,245.111541748047,141.383743286133,0.254487782716751,144.052856445312,10.0033531188965,199.675796508789,34.9835052490234,11.9816560745239,18.3783435821533,-0.168391302227974,-20.1789722442627,0.0,0.170945376157761,0.854462385177612,-0.0378645360469818,-4.53745222091675
+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,0.885472357273102,301.718414306641,0.855932593345642,2.0,0.502741396427155,160.678192138672,-152.862091064453,0.0502063147723675,-23.6442832946777,61.3557662963867,39.024471282959,5.82923984527588,180.064697265625,171.305557250977,0.317841172218323,19.3865146636963,17.1074447631836,324.167663574219,54.7499504089355,7.58844900131226,20.1315517425537,-0.448614180088043,-52.086669921875,0.114527620375156,0.152903541922569,6.19711112976074,-0.0693903937935829,-8.05662155151367
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.817284107208252,254.824783325195,9.8094720840454,0.0,0.169399827718735,127.100326538086,-36.3475189208984,0.0413756333291531,-17.2216892242432,57.5866889953613,56.9698371887207,4.02236890792847,184.694290161133,52.8179550170898,0.752966582775116,57.5939674377441,12.9007005691528,89.1654739379883,39.6291999816895,4.48262119293213,6.07737922668457,-0.116575188934803,-11.3329610824585,0.182715907692909,0.329684108495712,42.8963813781738,-0.0552340820431709,-5.36963033676147
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.839821875095367,282.465637207031,1.88756012916565,2.0,0.432019084692001,109.349716186523,-69.9990081787109,0.0323790870606899,-16.1964511871338,76.3458709716797,53.8742980957031,3.66286969184875,226.990219116211,145.305267333984,0.437356561422348,117.640495300293,10.8903799057007,215.304290771484,36.7786750793457,12.7768630981445,18.4631366729736,-0.208119839429855,-23.5434627532959,0.160178110003471,0.322690218687057,18.9945125579834,-0.0481550022959709,-5.44751310348511
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.881373226642609,838.876281738281,0.618373572826385,3.0,1.15764808654785,518.737670898438,-1319.86279296875,0.0284434668719769,-61.7420654296875,412.16552734375,112.906951904297,25.7666893005371,433.045562744141,1101.830078125,0.121905036270618,-85.6920852661133,27.0720138549805,2421.69287109375,493.725799560547,34.9157600402832,66.5182418823242,-1.38672626018524,-1256.22326660156,0.11862675100565,0.137503206729889,1.72197163105011,-0.0648698806762695,-58.7650604248047
+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%2C1-6H2,0.967357277870178,608.411682128906,0.386347621679306,4.0,0.753710508346558,400.61767578125,-831.750366210938,0.0226532462984324,-69.7902603149414,143.602828979492,20.5303974151611,8.96090316772461,228.324401855469,474.040252685547,0.133162572979927,-172.293273925781,14.247579574585,1305.79064941406,251.96533203125,33.1041069030762,45.759895324707,-1.32245934009552,-523.122802734375,0.0326427482068539,0.21916376054287,0.0682617425918579,-0.11096452921629,-43.8940353393555
+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%2C1-3H3,0.866104304790497,848.462829589844,0.109617605805397,6.0,2.17828440666199,190.637817382812,-515.599975585938,0.0266198627650738,-36.9514274597168,772.922607421875,131.168426513672,25.546480178833,788.993408203125,2133.91528320312,0.11566773802042,598.355590820312,26.0776500701904,2649.51538085938,186.754760742188,63.2823486328125,85.6716537475586,-0.526320457458496,-505.097839355469,0.133895710110664,0.0968223810195923,0.807051002979279,-0.0377197340130806,-36.1987762451172
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.912508487701416,431.894348144531,3.45363473892212,2.0,0.724479794502258,160.946441650391,-176.683334350586,0.0517600849270821,-17.7006416320801,147.840438842773,41.4101181030273,11.5951452255249,312.358032226562,342.899505615234,0.275504916906357,151.411575317383,24.4982795715332,519.582885742188,76.1766662597656,13.9848976135254,34.4151000976562,-0.373297423124313,-83.625015258789,0.0874915048480034,0.113046564161777,5.44468784332275,-0.0373980030417442,-8.37779331207275
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.899127006530762,371.894836425781,2.68235731124878,2.0,0.579726576805115,144.996856689453,-129.431869506836,0.0340091325342655,-23.78684425354,111.106330871582,41.7228469848633,5.81826877593994,268.620819091797,239.78515625,0.438446432352066,123.623970031738,14.0667791366577,369.217041015625,59.9732666015625,14.7364835739136,22.3655166625977,-0.312926322221756,-53.5353088378906,0.100872971117496,0.235442072153091,13.2980766296387,-0.0575092546641827,-9.83866024017334
+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%2C1-3H3,0.777156710624695,460.414428710938,3.75560712814331,3.0,1.30657315254211,117.129234313965,-190.750961303711,0.0413544364273548,-27.7741317749023,281.587249755859,132.020050048828,14.5145235061646,475.305267333984,774.059020996094,0.239043235778809,358.176025390625,24.4997940063477,964.809997558594,69.3913955688477,35.9406242370605,60.7033767700195,-0.321978151798248,-113.007453918457,0.222843289375305,0.133360251784325,2.32141876220703,-0.0468813553452492,-16.4543533325195
+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%29,0.791504859924316,481.082183837891,1.20681536197662,5.0,1.1685938835144,239.288818359375,-461.203704833984,0.043298676609993,-38.1253318786621,223.987930297852,126.724792480469,15.9958009719849,368.518188476562,710.279541015625,0.171673163771629,129.229370117188,26.3172378540039,1171.48327636719,145.44140625,25.9757251739502,46.6262741088867,-0.758799612522125,-280.322845458984,0.208495125174522,0.139542371034622,2.81120753288269,-0.0627260506153107,-23.1728420257568
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.93769907951355,407.829071044922,1.80966019630432,2.0,0.597748756408691,169.873107910156,-166.61979675293,0.0423827916383743,-14.1315097808838,115.277900695801,27.0962371826172,8.01712989807129,265.052185058594,259.976043701172,0.226301282644272,95.1790618896484,18.4333477020264,426.595855712891,73.8821105957031,13.118483543396,31.3215160369873,-0.38309982419014,-72.4671630859375,0.0623008981347084,0.15037402510643,3.0726215839386,-0.0324918106198311,-6.14615106582642
+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%2C1H3,0.904408514499664,407.114807128906,2.9744713306427,2.0,0.660608291625977,131.778091430664,-123.086898803711,0.040356770157814,-17.0537757873535,143.311126708984,43.0300025939941,8.17750644683838,318.36669921875,297.369384765625,0.323779463768005,186.588607788086,18.166389465332,420.456268310547,59.3192253112793,16.6248989105225,36.1751022338867,-0.273438453674316,-55.4069290161133,0.095591463148594,0.132862970232964,12.1585178375244,-0.0378850884735584,-7.67666864395142
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.912674844264984,274.131561279297,3.45930123329163,1.0,0.361607581377029,50.9162254333496,-22.1698627471924,0.0361311547458172,-10.6596851348877,74.9232482910156,26.2290344238281,3.25962543487549,249.444351196289,108.612663269043,0.874144494533539,198.528121948242,10.8523740768433,130.782531738281,15.2932271957397,10.6616563796997,13.1763439178467,-0.0738108232617378,-6.6589527130127,0.0873251557350159,0.129341155290604,22.9279670715332,-0.0354896299540997,-3.20174932479858
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.739747583866119,272.233337402344,25.0206451416016,0.0,0.26458477973938,157.090209960938,-72.5199737548828,0.0445359461009502,-22.4050159454346,77.6196823120117,95.7750854492188,6.03151178359985,210.918212890625,97.3694305419922,0.577779710292816,53.8280143737793,16.3896026611328,169.889404296875,57.8105163574219,7.65244913101196,11.8495512008667,-0.197060629725456,-26.6879596710205,0.260252416133881,0.53603196144104,28.3675765991211,-0.0608818046748638,-8.24523448944092
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.92716783285141,277.826965332031,7.28665971755981,1.0,0.329631209373474,126.398643493652,-72.062126159668,0.0549146197736263,-20.4264945983887,51.9153480529785,21.8242511749268,4.93083095550537,173.252578735352,98.7743911743164,0.540284216403961,46.8539428710938,16.4552326202393,170.836517333984,37.8755073547363,4.96882820129395,8.23117160797119,-0.240486666560173,-21.5935039520264,0.0728321745991707,0.258305698633194,11.791298866272,-0.0681675672531128,-6.12082433700562
+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%29,0.895208656787872,495.888977050781,1.30873835086823,3.0,0.813193082809448,151.136627197266,-169.01838684082,0.0308504365384579,-19.563814163208,223.125823974609,58.0477867126465,9.4663314819336,402.800140380859,450.457550048828,0.298944383859634,251.663528442383,17.0891914367676,619.475952148438,83.7201309204102,23.7089328765869,33.4130668640137,-0.305122166872025,-93.6255035400391,0.104791358113289,0.211244091391563,5.81478691101074,-0.035317774862051,-10.8371162414551
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.794909536838531,281.036956787109,5.25972652435303,1.0,0.450908094644547,190.949066162109,-187.214462280273,0.0502905771136284,-28.9667682647705,57.4854049682617,72.5088729858398,6.28605365753174,162.596755981445,159.41667175293,0.365949690341949,-28.3523082733154,17.7800235748291,346.631134033203,67.5092468261719,7.15524196624756,19.1667575836182,-0.529533803462982,-66.1888961791992,0.205090448260307,0.222205117344856,10.3384571075439,-0.0819321423768997,-10.2410802841187
+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%2C1H3,0.872407793998718,473.761840820312,0.427533090114594,2.0,0.658579409122467,248.555068969727,-301.850677490234,0.0350137427449226,-35.026294708252,159.926239013672,69.2890777587891,10.3257026672363,294.495849609375,357.642150878906,0.236823976039886,45.9407768249512,19.0142440795898,659.492797851562,134.978057861328,13.0108633041382,36.7091369628906,-0.555842339992523,-163.920288085938,0.127592235803604,0.161840945482254,9.55692577362061,-0.0644991025328636,-19.0210609436035
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.760117590427399,423.392242431641,0.150622010231018,4.0,0.811871588230133,229.127227783203,-316.015991210938,0.0496137179434299,-38.1981811523438,182.63298034668,133.616638183594,15.3930969238281,327.881652832031,452.219696044922,0.219285652041435,98.754409790039,27.6352806091309,768.235656738281,127.625900268555,18.2744846343994,35.8255157470703,-0.567344605922699,-176.023712158203,0.239882409572601,0.149826481938362,5.20554733276367,-0.0685773268342018,-21.276725769043
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.819401621818542,289.972564697266,14.3056344985962,1.0,0.375367969274521,88.174186706543,-44.0810852050781,0.0376673489809036,-13.8083896636963,94.030029296875,63.9107513427734,4.71721076965332,265.709136962891,132.836456298828,0.780284762382507,177.534942626953,13.3298473358154,176.917541503906,31.2033748626709,10.9320697784424,14.5099296569824,-0.12456389516592,-15.5995607376099,0.180598378181458,0.421008199453354,23.3549251556396,-0.0390196107327938,-4.886559009552
+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%29,0.808799028396606,341.557983398438,1.43376398086548,3.0,0.577888906002045,242.201522827148,-328.192474365234,0.0544358529150486,-34.2639541625977,76.0571823120117,80.7446823120117,9.70806407928467,180.101119995117,244.044006347656,0.213544145226479,-62.1004028320312,22.9884052276611,572.236450195312,102.282348632812,12.0112419128418,24.2667579650879,-0.77714991569519,-138.596542358398,0.191200986504555,0.173348411917686,1.52645528316498,-0.0811360105872154,-14.4697580337524
+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%29,0.770610392093658,498.955261230469,0.465511530637741,4.0,1.08601319789886,276.104949951172,-522.784423828125,0.0345903858542442,-50.5341835021973,240.45849609375,148.525299072266,14.5013647079468,371.375610351562,703.172424316406,0.184134274721146,95.2706604003906,22.3966026306152,1225.95690917969,178.772598266602,25.909725189209,51.9302749633789,-0.807413280010223,-338.492767333984,0.22938959300518,0.137058079242706,3.57636380195618,-0.0780474096536636,-32.7199020385742
+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%2C1-2H3,0.89558333158493,549.688049316406,1.76318359375,2.0,0.696015119552612,240.515426635742,-275.270172119141,0.0357099287211895,-26.8392658233643,229.098892211914,64.088493347168,13.4527015686035,373.261108398438,427.19775390625,0.264067322015762,132.745666503906,21.9179153442383,702.467895507812,147.62272644043,18.3577251434326,40.6022758483887,-0.448486000299454,-168.954376220703,0.104416653513908,0.108438834547997,7.71520519256592,-0.0437280721962452,-16.4733104705811
+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%29,0.891823291778564,759.226684570312,1.58976352214813,6.0,1.83201134204865,227.492599487305,-568.753234863281,0.037120159715414,-30.8067054748535,531.076232910156,92.0929412841797,26.9026546478271,623.827026367188,1559.62719726562,0.150902643799782,396.334442138672,31.6011199951172,2128.38037109375,193.668930053711,41.3854179382324,67.6345825195312,-0.668084263801575,-484.190826416016,0.108176693320274,0.084744468331337,3.18877172470093,-0.0361870042979717,-26.226354598999
+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%29,0.90108060836792,525.0419921875,3.36533975601196,3.0,0.789332330226898,181.23161315918,-207.631896972656,0.0348439663648605,-23.1322765350342,233.916366577148,57.6384086608887,11.8301000595093,401.448822021484,459.928466796875,0.255763560533524,220.217208862305,20.3028964996338,667.560363769531,105.600105285645,17.7181053161621,34.4218940734863,-0.356339246034622,-120.983039855957,0.0989194214344025,0.164105772972107,9.60439491271973,-0.0396997667849064,-13.4787244796753
+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%2C1-4H3,0.897375226020813,323.468963623047,1.22832345962524,1.0,0.357748627662659,176.142684936523,-123.234436035156,0.0434475392103195,-24.365930557251,66.4396896362305,36.9922523498535,5.64523887634277,184.318542480469,128.954513549805,0.43228867650032,8.17587184906006,15.661153793335,252.188949584961,63.4926071166992,7.15524196624756,18.3647575378418,-0.34187987446785,-44.4212379455566,0.102624781429768,0.180824369192123,15.9913320541382,-0.0675965398550034,-8.78297328948975
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.883294641971588,354.571197509766,0.828280091285706,2.0,0.326634734869003,179.694381713867,-106.262718200684,0.0207527745515108,-20.4634799957275,89.0044250488281,46.8477325439453,3.34404301643372,221.724548339844,131.11735534668,0.503872752189636,42.0301666259766,8.33055686950684,237.380081176758,72.1327209472656,11.3216562271118,16.1783447265625,-0.264717757701874,-42.6558647155762,0.116705343127251,0.246145218610764,23.6052951812744,-0.0509778670966625,-8.21442890167236
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.955379366874695,336.115692138672,3.11831784248352,1.0,0.507911503314972,73.8152542114258,-47.4465370178223,0.0335096679627895,-7.32782697677612,97.8037490844727,15.698145866394,4.14759111404419,277.998596191406,178.690307617188,0.469850182533264,204.183334350586,11.7891645431519,226.136840820312,25.9692268371582,13.5516910552979,25.6083087921143,-0.134862616658211,-16.6923484802246,0.0446206033229828,0.193095520138741,7.37577676773071,-0.0208287052810192,-2.57803106307983
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.730202555656433,232.601226806641,8.46734428405762,4.0,0.652971088886261,102.347198486328,-98.466941833496,0.09063059091568,-26.1098384857178,68.8678894042969,85.9421920776367,9.1962776184082,216.196228027344,207.999649047852,0.288775503635406,113.849029541016,28.8697776794434,306.466583251953,32.6020278930664,7.21924209594727,11.9207582473755,-0.309116214513779,-31.3659954071045,0.269797414541245,0.196890890598297,16.4829616546631,-0.0819663405418396,-8.31711673736572
+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%2C7H2,1.0,450.847442626953,1.13272154331207,0.0,0.371001601219177,210.734939575195,-146.800369262695,0.0312545485794544,-17.2050685882568,108.254112243652,0.0,6.35290622711182,240.112518310547,167.26513671875,0.181901723146439,29.3775806427002,14.0910329818726,314.065490722656,95.0093078613281,11.0948629379272,31.5851364135742,-0.325609862804413,-66.1845703125,0.0,0.181909739971161,8.14869785308838,-0.0381616204977036,-7.75686168670654
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.84728217124939,406.88232421875,73.3382568359375,0.0,0.0572325848042965,406.88232421875,-152.483337402344,0.0572325848042965,-38.1208343505859,35.2185401916504,73.3382568359375,13.1985101699829,73.3382568359375,27.4842662811279,0.25,-333.544067382812,27.4842662811279,179.96760559082,195.393264770508,1.67999994754791,10.4799995422363,-0.317527711391449,-73.2256393432617,0.152717858552933,1.0,23.1472549438477,-0.0793819278478622,-18.3064098358154
+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%29,0.76018226146698,440.512451171875,0.555045068264008,6.0,1.07063567638397,258.081451416016,-498.185913085938,0.0445764698088169,-36.2433967590332,186.246429443359,138.97021484375,14.9687852859497,321.401214599609,620.414794921875,0.162312388420105,63.3197402954102,25.8312911987305,1118.60070800781,149.553726196289,26.275276184082,29.6367225646973,-0.859708070755005,-288.690093994141,0.239817723631859,0.232512667775154,0.80312305688858,-0.0625443980097771,-21.0024185180664
+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%2C1-3H3,0.993335843086243,658.511779785156,0.889814913272858,3.0,0.689426243305206,214.933212280273,-219.272521972656,0.0340520814061165,-12.8757762908936,296.990142822266,4.41786479949951,14.9650621414185,447.996459960938,457.041107177734,0.275143414735794,233.063232421875,22.5741329193115,676.313659667969,142.485595703125,21.8845195770264,41.0354804992676,-0.330762892961502,-145.362258911133,0.00666415318846703,0.0844603478908539,1.21554636955261,-0.0194225367158651,-8.53573417663574
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.0,394.958984375,0.680555105209351,0.0,0.252352684736252,241.720443725586,-157.219100952148,0.019093532115221,-24.5234394073486,60.5229415893555,0.0,2.97844982147217,153.238540649414,99.668960571289,0.194819450378418,-88.4818954467773,7.54116201400757,256.888061523438,95.4696578979492,9.0712423324585,21.7287578582764,-0.398064374923706,-62.0950927734375,0.0,0.202244848012924,8.69408702850342,-0.0620911046862602,-9.68575286865234
+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%2C1-3H3,0.739748656749725,445.920806884766,4.54041910171509,3.0,1.15577185153961,202.229827880859,-351.731964111328,0.0491517223417759,-37.0168647766113,241.464096069336,156.879608154297,17.860179901123,400.570556640625,696.699768066406,0.224789306521416,198.340744018555,29.6286792755127,1048.43176269531,121.904228210449,23.6173477172852,40.3886528015137,-0.583496570587158,-212.024185180664,0.260251313447952,0.1252251714468,7.20196199417114,-0.0614081621170044,-22.3137817382812
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.861677408218384,292.723937988281,4.80307102203369,1.0,0.34502586722374,123.159088134766,-66.6597137451172,0.0430130176246166,-30.4109573364258,73.566780090332,46.9901275634766,4.96394538879395,216.554992675781,117.210136413574,0.684822261333466,93.3959045410156,14.6121282577515,183.869857788086,41.8388748168945,7.80203485488892,11.595965385437,-0.196223005652428,-22.64524269104,0.138322576880455,0.18534879386425,32.1798858642578,-0.089519277215004,-10.3310308456421
+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,,,,,,,,,,,,,,,,132.105041503906,196.496963500977,,,,,,,
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.957187116146088,324.134490966797,0.283172369003296,0.0,0.0714751034975052,299.247161865234,-183.899658203125,0.0158782359212637,-36.8372573852539,13.3370780944824,14.4978284835815,1.82078647613525,39.3851318359375,24.2037792205811,0.225695297122002,-259.862030029297,5.3768835067749,208.103439331055,101.334762573242,3.19320702552795,15.0867929458618,-0.543065905570984,-62.2743682861328,0.042812891304493,0.500237584114075,15.020359992981,-0.108782470226288,-12.4742851257324
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.938923418521881,290.263031005859,3.86287760734558,0.0,0.323729395866394,98.4668426513672,-46.775146484375,0.0258414056152105,-12.753794670105,65.1298522949219,18.8814868927002,2.46967196464539,210.677688598633,100.079177856445,0.455862015485764,112.21085357666,7.98872900009155,146.85432434082,30.4404850006104,11.3928632736206,15.7451372146606,-0.151305109262466,-14.4602813720703,0.061076570302248,0.215010657906532,8.60735321044922,-0.0412551201879978,-3.94276571273804
+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%2C1-2H3,0.994519233703613,609.25439453125,0.636398434638977,3.0,0.859970569610596,180.131256103516,-219.427673339844,0.0334787368774414,-16.9003639221191,264.94287109375,3.357577085495,12.5643491744995,432.480712890625,526.828247070312,0.22601293027401,252.349456787109,20.5094738006592,746.255920410156,110.350563049316,25.6889324188232,44.271068572998,-0.358183801174164,-134.424026489258,0.00548075651749969,0.0705091059207916,0.758855819702148,-0.0275873858481646,-10.353364944458
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.702096581459045,252.666091918945,12.1642713546753,1.0,0.507577419281006,126.768676757812,-99.337387084961,0.054149754345417,-21.9394264221191,83.8883743286133,107.207618713379,7.01288557052612,233.105026245117,182.663772583008,0.354353904724121,106.336349487305,19.4870738983154,282.001159667969,45.6207160949707,11.6196556091309,22.7783432006836,-0.276034027338028,-35.7489128112793,0.297903448343277,0.340491086244583,7.11457538604736,-0.0609642378985882,-7.89542293548584
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.854746580123901,332.033264160156,6.26525259017944,0.0,0.16943271458149,321.491516113281,-315.974945068359,0.0285115260630846,-46.778865814209,26.0137252807617,56.424861907959,4.30238103866577,66.9666137695312,65.817512512207,0.362385421991348,-254.524887084961,11.0755338668823,381.792449951172,124.885986328125,3.19320702552795,22.9287929534912,-0.813408017158508,-122.743034362793,0.145253390073776,0.221260190010071,10.1861610412598,-0.120421901345253,-18.1716289520264
+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,1.0,547.587890625,1.52656733989716,0.0,0.38795480132103,263.319549560547,-196.783920288086,0.0322993583977222,-11.8363580703735,155.661880493164,0.0,9.68504333496094,284.268310546875,212.439346313477,0.0818469971418381,20.9487609863281,17.6867370605469,409.223266601562,144.19059753418,13.118483543396,43.2015151977539,-0.359364986419678,-107.756484985352,0.0,0.0842571407556534,1.12740218639374,-0.0216154493391514,-6.48144578933716
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,1.0,547.145446777344,14.9885787963867,1.0,0.417457848787308,190.616973876953,-122.118873596191,0.0312671847641468,-16.6681423187256,195.072937011719,0.0,9.36040019989014,356.528472900391,228.410171508789,0.214725717902184,165.911514282227,17.1076984405518,350.529052734375,104.295211791992,19.2964839935303,27.3635158538818,-0.223192691802979,-66.8167877197266,0.0,0.124115839600563,0.0379451662302017,-0.030463820323348,-9.11989784240723
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.902205467224121,303.230865478516,3.56278228759766,1.0,0.631911635398865,82.9349517822266,-69.5759124755859,0.0545318499207497,-12.9416275024414,85.0885238647461,32.8687019348145,6.16007709503174,253.164627075195,212.385238647461,0.413690388202667,170.229675292969,18.3281307220459,281.961151123047,27.8744029998779,11.0948629379272,20.2231369018555,-0.207009822130203,-23.3844337463379,0.097794532775879,0.148024991154671,5.34877014160156,-0.0385053381323814,-4.34967565536499
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,1.0,690.140380859375,1.0930370092392,1.0,0.586418569087982,200.721115112305,-165.980545043945,0.0207361131906509,-15.9063386917114,337.768005371094,0.0,9.87648105621338,489.419250488281,404.711151123047,0.200716927647591,288.698150634766,14.3108291625977,570.691711425781,138.525741577148,30.0413818359375,41.4586181640625,-0.240502581000328,-114.549873352051,0.0,0.0543557703495026,1.61977887153625,-0.0230479743331671,-10.9776067733765
+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%29,0.774957120418549,580.141479492188,0.0727304071187973,9.0,1.21963548660278,380.043518066406,-941.461364746094,0.0506342500448227,-63.1652488708496,275.913757324219,168.469604492188,28.376371383667,368.567565917969,913.032653808594,0.11506275087595,-11.4759511947632,37.9053611755371,1854.49401855469,284.504791259766,32.0613136291504,55.9626884460449,-1.25761079788208,-704.788391113281,0.225042894482613,0.120577126741409,3.0769681930542,-0.0843765884637833,-47.286205291748
+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%2C1-4H3,0.82875257730484,703.517150878906,0.2729871571064,8.0,1.6328547000885,329.827392578125,-880.779052734375,0.039630051702261,-44.2251815795898,440.622772216797,145.369705200195,28.5577697753906,519.059448242188,1386.10888671875,0.141917109489441,189.232070922852,33.641429901123,2266.88793945312,279.986145019531,40.1185874938965,58.1574096679688,-1.03756940364838,-747.681762695312,0.171247437596321,0.111287288367748,2.39669132232666,-0.0520978532731533,-37.5421752929688
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,1.0,376.561370849609,0.668387711048126,0.0,0.341541588306427,107.411514282227,-51.3258361816406,0.0218971818685532,-12.0279626846313,101.351440429688,0.0,3.10498690605164,269.149871826172,128.611373901367,0.265893131494522,161.738357543945,8.24563312530518,179.937210083008,40.4470252990723,13.2812767028809,20.5987224578857,-0.136301383376122,-19.3273277282715,0.0,0.208365708589554,10.8284378051758,-0.0319415740668774,-4.52926635742188
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.96638572216034,415.9228515625,0.632631838321686,0.0,0.282363682985306,305.50439453125,-297.286956787109,0.0230124220252037,-41.5796585083008,53.7495727539062,14.4672632217407,4.26272106170654,124.885704040527,121.52653503418,0.354042232036591,-180.618698120117,9.90431880950928,418.813507080078,131.486068725586,7.29562091827393,26.0223789215088,-0.690738379955292,-127.949371337891,0.0336143039166927,0.135009005665779,5.12202215194702,-0.096609227359295,-17.8954734802246
+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%2C1-6H2,0.937182307243347,637.529235839844,2.10750961303711,4.0,0.722499847412109,421.439880371094,-800.2919921875,0.0261111222207546,-61.9452171325684,176.066589355469,42.7324600219727,12.0830783843994,258.821838378906,491.488983154297,0.148298472166061,-162.618026733398,17.7623977661133,1291.78100585938,286.689392089844,38.324104309082,50.9798965454102,-1.17644727230072,-544.408020019531,0.0628176778554916,0.239105775952339,0.836227655410767,-0.0910608619451523,-42.1389579772949
+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%29,0.810859024524689,291.186279296875,3.86503767967224,4.0,0.815435945987701,110.452537536621,-130.074584960938,0.0562052540481091,-24.189977645874,89.2944030761719,67.922119140625,7.24816370010376,248.655853271484,292.829895019531,0.296838998794556,138.203308105469,20.1837768554688,422.904479980469,39.6644325256348,15.6252765655518,23.1367225646973,-0.362215399742126,-46.7108726501465,0.189140990376472,0.185866251587868,11.7336492538452,-0.0673612132668495,-8.68682384490967
+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%2C1-2H3,0.832908034324646,444.027740478516,3.00843572616577,2.0,1.0080109834671,111.898872375488,-142.760803222656,0.0308459065854549,-26.4575958251953,224.547439575195,89.0776290893555,8.76644802093506,421.206481933594,537.376037597656,0.307637065649033,309.3076171875,16.4441184997559,680.136840820312,59.6538887023926,31.5677967071533,53.7142028808594,-0.267790973186493,-76.1065444946289,0.167091980576515,0.164839565753937,9.9526720046997,-0.0496292039752007,-14.1046857833862
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.87960147857666,293.494750976562,3.17649531364441,2.0,0.588425695896149,88.887077331543,-71.2963485717773,0.0537040792405605,-14.1396589279175,81.6754837036133,40.1731147766113,5.97910308837891,244.780792236328,196.338745117188,0.377007991075516,155.893707275391,17.9193248748779,267.635101318359,29.6587619781494,9.61207008361816,21.1879291534424,-0.213674604892731,-23.7893009185791,0.120398513972759,0.154730126261711,7.97252988815308,-0.042376447468996,-4.71794986724854
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.817110419273376,203.961395263672,0.283450722694397,2.0,0.614414393901825,45.6516189575195,-34.327075958252,0.0484885014593601,-17.163537979126,50.9114151000977,45.6516189575195,3.02115654945374,203.961395263672,153.365829467773,0.5,158.309768676758,12.1033611297607,187.692901611328,11.3952379226685,12.5776557922363,13.978343963623,-0.13752119243145,-8.56848526000977,0.182889580726624,0.093886747956276,11.4912214279175,-0.0687605962157249,-4.28424263000488
+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%29,0.742757439613342,359.847290039062,5.39348411560059,2.0,0.706386804580688,186.748306274414,-214.660888671875,0.0444400645792484,-28.3600482940674,144.240997314453,124.62752532959,10.4307870864868,297.726501464844,342.226623535156,0.302912414073944,110.978210449219,21.5300903320312,556.887512207031,90.4748458862305,15.6414842605591,35.1005172729492,-0.443079560995102,-103.99779510498,0.257242530584335,0.190622225403786,10.1707630157471,-0.0585377141833305,-13.7397289276123
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,328.255676269531,1.89099407196045,1.0,0.351452231407166,111.148948669434,-59.0623397827148,0.0340115241706371,-9.84998989105225,71.2665176391602,0.0,3.66480255126953,217.106735229492,115.366195678711,0.254208505153656,105.957778930664,11.164475440979,174.428527832031,36.4852752685547,10.3636560440063,20.656343460083,-0.179927855730057,-19.3875484466553,0.0,0.119887880980968,0.801115274429321,-0.0300070662051439,-3.23331522941589
+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%29,0.71160900592804,326.882049560547,1.41923952102661,5.0,0.783164143562317,240.051284790039,-393.783874511719,0.0559378191828728,-42.99462890625,100.739128112793,132.474212646484,11.803337097168,219.304992675781,359.751373291016,0.211434304714203,-20.7462844848633,25.6953868865967,753.535217285156,110.269058227539,13.9892416000366,26.490758895874,-0.857251584529877,-180.887100219727,0.28839099407196,0.209901332855225,7.44848299026489,-0.093597561120987,-19.7498512268066
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.983167350292206,392.221221923828,0.0,3.0,0.64642333984375,63.9172744750977,-49.2004776000977,0.0341254360973835,-2.63446855545044,133.651321411133,6.71515417098999,5.43107128143311,335.019104003906,257.881805419922,0.326152205467224,271.101837158203,13.6138782501221,307.082275390625,25.4989261627197,25.3984832763672,28.3915157318115,-0.123329132795334,-19.6278610229492,0.0168326441198587,0.157511442899704,0.749266088008881,-0.00660373084247112,-1.05098533630371
+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%29,0.818665146827698,385.300445556641,1.21792387962341,4.0,0.676399528980255,257.576965332031,-384.844909667969,0.0393280684947968,-35.332576751709,100.279235839844,85.3443069458008,8.71142196655273,213.067794799805,318.343872070312,0.233011990785599,-44.5091781616211,18.5095481872559,703.188781738281,121.227249145508,15.0844488143921,29.2555503845215,-0.81769722700119,-181.125228881836,0.181334882974625,0.157428368926048,4.99684524536133,-0.075072705745697,-16.6290912628174
+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%2C17H2,0.88904482126236,498.808929443359,1.17535352706909,3.0,0.94083994626999,212.828842163086,-322.616912841797,0.0455850437283516,-24.4997215270996,195.38005065918,62.2526969909668,14.3497219085693,348.232788085938,527.869201660156,0.202907934784889,135.403945922852,25.5760173797607,850.486145019531,119.410095214844,18.6121044158936,40.865894317627,-0.575011551380157,-181.007965087891,0.110955186188221,0.194654867053032,1.66423320770264,-0.0436667203903198,-13.7458534240723
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.96997231245041,335.7783203125,0.493825614452362,0.0,0.431189507246017,153.966430664062,-119.569137573242,0.0333363898098469,-17.9211006164551,66.5367736816406,10.3947858810425,3.99489331245422,192.206665039062,149.266204833984,0.445908278226852,38.2402267456055,11.5401611328125,268.835357666016,53.2990379333496,10.8244485855103,20.4935512542725,-0.345402747392654,-41.3916206359863,0.0300277099013329,0.201315388083458,4.63512086868286,-0.0517691858112812,-6.20380306243896
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.859015583992004,287.754364013672,1.55224478244781,1.0,0.336922377347946,146.513793945312,-87.738899230957,0.0297102313488722,-17.8370933532715,63.1332130432129,47.2271690368652,3.33386325836182,188.467742919922,112.862770080566,0.344434589147568,41.9539489746094,9.95237922668457,200.601669311523,49.0794143676758,10.4734487533569,20.5465507507324,-0.261921614408493,-29.3909130096436,0.140984401106834,0.205658629536629,16.2666702270508,-0.0532479882240295,-5.97509670257568
+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%29,0.756983876228333,912.556274414062,0.0,20.0,2.11741924285889,714.938232421875,-3719.97827148438,0.0469569712877274,-127.51798248291,591.399536132812,292.959838867188,68.2411117553711,490.577880859375,2552.58276367188,0.0580011978745461,-224.360336303711,56.6073837280273,6272.56103515625,861.869567871094,54.0569686889648,101.751029968262,-3.08579730987549,-4484.49365234375,0.243016123771667,0.0571013428270817,1.11208784580231,-0.105778746306896,-153.724975585938
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.778408944606781,205.370101928711,9.90991687774658,2.0,0.381357669830322,115.430625915527,-78.2603073120117,0.0781132876873016,-22.9512004852295,39.1535186767578,58.463077545166,5.43730545043945,148.402557373047,100.614807128906,0.418331414461136,32.9719314575195,20.6088771820068,178.875122070312,30.4544277191162,5.99282789230347,9.52717208862305,-0.296627998352051,-20.6476669311523,0.22159107029438,0.278585582971573,15.9924993515015,-0.0869913399219513,-6.05528831481934
+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%29,0.896171927452087,775.247009277344,0.0,9.0,2.4888927936554,253.373260498047,-891.832092285156,0.0327334813773632,-34.5511054992676,529.153198242188,89.8180541992188,24.4956932067871,611.691833496094,2153.05419921875,0.0998104065656662,358.318542480469,28.3165912628174,3044.88647460938,219.184356689453,53.4906578063965,93.5513381958008,-1.03094220161438,-771.492797851562,0.103828087449074,0.0746941119432449,2.21145486831665,-0.0399404726922512,-29.8889560699463
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.922848880290985,435.410247802734,3.82444953918457,1.0,0.480281680822372,248.748413085938,-252.695617675781,0.0355758555233479,-32.3597145080566,105.243370056152,36.4007339477539,7.91938495635986,223.062561035156,226.602172851562,0.29363676905632,-25.6858501434326,16.7850799560547,479.297790527344,117.362236022949,14.8576555252075,25.160343170166,-0.535586535930634,-119.224563598633,0.0771510973572731,0.231196448206902,3.87444591522217,-0.068586178123951,-15.2676687240601
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.561959266662598,193.864791870117,14.5519676208496,4.0,0.503750801086426,166.305541992188,-161.753524780273,0.0730818659067154,-36.796085357666,61.6391792297363,151.115341186523,8.69756698608398,178.674575805664,173.78401184082,0.356599539518356,12.3690395355225,25.2117900848389,335.537536621094,57.3721046447754,7.17562103271484,12.9863786697388,-0.468877822160721,-55.8017501831055,0.43804070353508,0.356762915849686,13.3748598098755,-0.106661461293697,-12.6939182281494
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,1.0,360.121429443359,1.51315593719482,1.0,0.453589081764221,49.8679809570312,-26.2552852630615,0.02741370908916,-6.10235595703125,111.728912353516,0.0,3.55521368980408,310.253448486328,163.347152709961,0.309441804885864,260.385467529297,9.87226390838623,189.602432250977,17.9585285186768,16.9228973388672,24.6571025848389,-0.0729067549109459,-9.45509052276611,0.0,0.0853937044739723,0.10936576128006,-0.0169452726840973,-2.19758915901184
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.904137194156647,694.574035644531,0.38517290353775,2.0,0.671450793743134,254.152526855469,-255.020324707031,0.0225908234715462,-35.5949783325195,394.913757324219,73.6434783935547,13.3321599960327,514.065002441406,515.8203125,0.320509254932404,259.912506103516,17.3546676635742,770.840576171875,195.244430541992,31.0365180969238,37.5894813537598,-0.331963688135147,-195.911087036133,0.095862790942192,0.218497395515442,20.0262603759766,-0.0463345050811768,-27.3446865081787
+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%2C1-2H3,0.914397895336151,527.676391601562,2.62247085571289,1.0,1.08429110050201,131.354034423828,-184.398956298828,0.0509343855082989,-19.5099277496338,257.214691162109,49.398853302002,16.9619579315186,445.721221923828,625.717529296875,0.248343825340271,314.3671875,29.392972946167,810.116516113281,75.8011627197266,21.756519317627,42.1994819641113,-0.319540560245514,-106.412071228027,0.0856020972132683,0.0884008780121803,4.73153591156006,-0.0338082909584045,-11.258695602417
+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%2C1H3,0.843094646930695,404.662231445312,1.06559264659882,3.0,0.778656959533691,187.330352783203,-239.240005493164,0.0383001603186131,-27.6597461700439,140.460174560547,75.3102493286133,8.82334518432617,292.642150878906,373.733917236328,0.236165687441826,105.311790466309,18.3830242156982,612.973937988281,89.9134140014648,13.2812767028809,36.4387245178223,-0.498445242643356,-114.828620910645,0.156905353069305,0.153319329023361,3.74909734725952,-0.0576277747750282,-13.2759170532227
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,1.0,429.910522460938,0.570759534835815,0.0,0.252600699663162,263.705993652344,-172.301803588867,0.0247192140668631,-23.8346576690674,71.4530715942383,0.0,4.56868076324463,166.204513549805,108.595703125,0.199553295969963,-97.5014877319336,10.6270503997803,280.897521972656,113.369987487793,9.58565616607666,30.8143444061279,-0.400785267353058,-74.0743637084961,0.0,0.11203046143055,14.2301387786865,-0.0554409734904766,-10.2467699050903
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.879449963569641,380.619934082031,0.834696054458618,2.0,0.450646787881851,123.467330932617,-77.8489151000977,0.0176471937447786,-17.7565116882324,133.874099731445,52.1732406616211,3.30549454689026,309.325836181641,195.036849975586,0.445871531963348,185.858489990234,7.63758516311646,272.885772705078,53.4358177185059,17.1496906280518,21.1303081512451,-0.179875552654266,-33.6924781799316,0.120550058782101,0.315970867872238,15.5803413391113,-0.0410277098417282,-7.68489694595337
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.542404890060425,150.512130737305,14.4515542984009,2.0,0.4677894115448,82.6456680297852,-55.0591850280762,0.0816201269626617,-27.0691452026367,54.0675354003906,126.978248596191,6.28482437133789,194.844711303711,129.807067871094,0.552758157253265,112.19905090332,22.6488018035889,184.866256713867,22.9333782196045,5.33082818984985,9.55117225646973,-0.198418349027634,-15.2783937454224,0.457595139741898,0.325980395078659,19.220890045166,-0.0975498482584953,-7.51142740249634
+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%2C6H2,0.9349125623703,400.208282470703,1.65554165840149,2.0,0.540369212627411,108.345794677734,-78.3865966796875,0.0329667963087559,-15.2938718795776,136.864562988281,27.8619995117188,6.04097366333008,319.724487304688,231.315994262695,0.364450335502625,211.378707885742,14.1121063232422,309.702606201172,46.3796157836914,14.9632768630981,27.2767238616943,-0.183116182684898,-33.5549736022949,0.0650874376296997,0.115846320986748,10.154314994812,-0.0357274785637856,-6.54685211181641
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.91252064704895,323.202056884766,0.218485131859779,3.0,0.441353410482407,167.763046264648,-140.67431640625,0.0370988547801971,-24.5732421875,66.0284042358398,30.9839572906494,4.65396738052368,186.422958374023,156.321197509766,0.328821033239365,18.6599063873291,13.1398954391479,296.995513916016,59.4193267822266,7.68003511428833,14.7599649429321,-0.397176384925842,-49.8248748779297,0.0874793380498886,0.231578692793846,10.1881771087646,-0.0693794786930084,-8.70349884033203
+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%29,0.88727867603302,395.275146484375,5.70879507064819,4.0,1.06031811237335,70.7209167480469,-89.1369857788086,0.0484775044023991,-15.2597503662109,166.957153320312,50.2163963317871,9.6209774017334,374.770629882812,472.362731933594,0.234623789787292,304.049713134766,21.5963172912598,561.499755859375,31.5055694580078,19.2648983001709,31.3351020812988,-0.200086817145348,-39.709774017334,0.112721316516399,0.149167090654373,2.14908504486084,-0.0342537388205528,-6.7980899810791
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.944050014019012,329.480651855469,6.49809551239014,1.0,0.345456391572952,144.290344238281,-84.9788589477539,0.0472857728600502,-17.3661231994629,71.447883605957,19.5269622802734,5.75970554351807,204.717269897461,120.566909790039,0.51353257894516,60.426929473877,16.5030937194824,205.545776367188,50.3584251403809,6.31924200057983,17.8407573699951,-0.243487119674683,-29.6582698822021,0.0559499599039555,0.210716232657433,10.0277309417725,-0.0497585795819759,-6.06090927124023
+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%2C1-3H3,0.986742734909058,418.70068359375,2.36761856079102,1.0,0.514317512512207,151.358459472656,-121.011497497559,0.0416244938969612,-9.54162883758545,115.827278137207,5.62541437149048,7.49459981918335,272.967620849609,218.238342285156,0.323671162128448,121.609153747559,17.6623592376709,339.249816894531,64.225341796875,12.6852769851685,29.554723739624,-0.285185128450394,-51.3483352661133,0.0132572911679745,0.16748870909214,1.82078444957733,-0.0224865488708019,-4.04876232147217
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.682330310344696,263.569702148438,3.91009569168091,2.0,0.450024515390396,211.696594238281,-210.790481567383,0.0529701076447964,-33.8667526245117,67.437385559082,122.709053039551,7.90373754501343,174.582168579102,173.834915161133,0.329093456268311,-37.1144332885742,20.4612274169922,384.625396728516,81.7739028930664,7.68003511428833,19.9619655609131,-0.545695245265961,-81.4238891601562,0.317669689655304,0.291860789060593,9.19413566589355,-0.0876743793487549,-13.0820064544678
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.712235867977142,220.27424621582,6.83621644973755,2.0,0.423303842544556,132.001022338867,-97.4839324951172,0.0685824230313301,-23.4362754821777,54.8246955871582,88.9972381591797,6.55983018875122,177.270446777344,130.915802001953,0.467325210571289,45.2694244384766,21.2105884552002,228.39973449707,40.8241539001465,5.46603488922119,10.515965461731,-0.315205067396164,-30.1490001678467,0.287764132022858,0.297137260437012,13.056022644043,-0.0757789760828018,-7.24817132949829
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,1.0,347.746612548828,1.50795078277588,1.0,0.380913108587265,61.0292320251465,-28.1950397491455,0.0251465402543545,-7.25484943389893,99.7050018310547,0.0,3.04091358184814,286.717376708984,132.461242675781,0.346630871295929,225.68815612793,8.74462413787842,160.656295776367,21.2227096557617,14.7364835739136,21.5635166168213,-0.0810792669653893,-9.80473041534424,0.0,0.104547642171383,2.14391565322876,-0.0208624582737684,-2.52284932136536
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.84867662191391,299.155212402344,21.2559490203857,1.0,0.306050032377243,115.640693664551,-52.6713066101074,0.050227914005518,-19.2500858306885,83.4906234741211,53.3409118652344,6.24099540710449,236.855438232422,107.881446838379,0.654359757900238,121.214744567871,17.7051448822021,160.552749633789,40.7628974914551,7.51724195480347,11.8427581787109,-0.14942379295826,-18.5664310455322,0.151323407888412,0.312191158533096,34.9041481018066,-0.0546107739210129,-6.78558111190796
+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%29,0.685566604137421,229.750137329102,14.0142135620117,3.0,0.512006044387817,74.7813339233398,-49.2865371704102,0.0571108162403107,-16.865550994873,87.2473526000977,105.374328613281,6.4140248298645,260.343139648438,171.585754394531,0.428994536399841,185.561798095703,19.139232635498,220.872283935547,25.0610542297363,11.6836557388306,15.3763437271118,-0.147069349884987,-16.5171241760254,0.314433395862579,0.316717892885208,19.8042068481445,-0.050326231867075,-5.65205907821655
+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%2C1-2H3,0.967970848083496,537.619079589844,0.276937752962112,3.0,0.819699823856354,171.957656860352,-204.164047241211,0.0362689346075058,-13.4408435821533,212.971710205078,17.7892684936523,11.1881847381592,383.45068359375,455.268127441406,0.259100258350372,211.493026733398,20.1440696716309,659.432189941406,95.506721496582,28.3309326171875,43.5090675354004,-0.367592692375183,-113.394416809082,0.0320291705429554,0.0917294695973396,2.18250370025635,-0.0241999309509993,-7.46515655517578
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.63026362657547,218.191482543945,4.02925443649292,3.0,0.607404887676239,149.605880737305,-160.026626586914,0.0544505789875984,-35.7139625549316,68.0559005737305,127.999336242676,6.52579736709595,196.584930419922,210.277984619141,0.312691181898117,46.9790496826172,18.8502902984619,370.304595947266,51.7921829223633,9.3802423477173,14.7417583465576,-0.462249785661697,-55.3997497558594,0.36973637342453,0.218265235424042,10.9176397323608,-0.10316264629364,-12.363844871521
+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,0.987369358539581,838.319946289062,2.84264397621155,0.0,0.369451433420181,549.815979003906,-576.371704101562,0.0256508346647024,-49.3628959655762,254.057678222656,10.7239904403687,18.491060256958,299.227966308594,313.680480957031,0.124397866427898,-250.587997436523,21.7786846160889,890.052185058594,466.817901611328,11.9388628005981,41.5411376953125,-0.678847968578339,-489.364898681641,0.0126306656748056,0.265073329210281,8.8791446685791,-0.0581393912434578,-41.9112663269043
+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%29,0.534122049808502,261.701599121094,0.732182562351227,8.0,1.24972522258759,213.681289672852,-473.576507568359,0.0482643395662308,-58.9348793029785,135.370071411133,228.26432800293,11.5866565704346,276.284637451172,612.322814941406,0.156540989875793,62.6033668518066,23.6478824615479,1085.89929199219,104.696548461914,26.0073127746582,37.6366882324219,-0.96654987335205,-232.036361694336,0.465877950191498,0.118181943893433,3.49070000648499,-0.120283626019955,-28.8760833740234
+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%2C1-2H3,0.982507109642029,499.7314453125,0.339358627796173,4.0,0.777848601341248,187.749526977539,-231.490509033203,0.0284624453634024,-23.5451240539551,163.208450317383,8.89737510681152,7.36332750320435,320.879302978516,395.63623046875,0.21465077996254,133.129776000977,14.4768199920654,627.126708984375,95.4948196411133,25.3148975372314,35.2431030273438,-0.455126613378525,-117.742744445801,0.0174928642809391,0.241118758916855,1.60772180557251,-0.0462913662195206,-11.9757280349731
+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%29,0.825458765029907,554.528076171875,0.0,9.0,1.17101049423218,349.967529296875,-855.483215332031,0.038001399487257,-55.8255043029785,216.188903808594,117.253631591797,17.1496772766113,321.814208984375,786.663452148438,0.11695221811533,-28.1533012390137,25.5286464691162,1642.14672851562,235.101776123047,32.0613136291504,55.9626884460449,-1.27345418930054,-574.697998046875,0.174541264772415,0.120880961418152,2.22821569442749,-0.0831006616353989,-37.5025520324707
+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%2C1-6H3,0.794636487960815,256.765289306641,13.3742303848267,1.0,0.507060945034027,50.4686317443848,-30.3275337219238,0.0470479801297188,-12.1135807037354,88.1008605957031,66.3576583862305,4.91220617294312,272.654296875,163.843017578125,0.653121173381805,222.185684204102,15.2022819519043,194.170562744141,16.3075714111328,13.118483543396,19.3635158538818,-0.0938575714826584,-9.79952239990234,0.205363512039185,0.349662035703659,18.3583469390869,-0.0374890752136707,-3.91417574882507
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.962452709674835,389.557403564453,0.969427943229675,1.0,0.375659137964249,199.691177368164,-148.066284179688,0.0325846336781979,-20.643684387207,83.0005111694336,15.1974544525146,5.33822584152222,205.063659667969,152.049850463867,0.341547966003418,5.372483253479,13.1887884140015,300.116149902344,80.8259735107422,9.1352424621582,23.6447582244873,-0.365817219018936,-59.9305458068848,0.037547305226326,0.205504924058914,5.19065952301025,-0.0510029308497906,-8.35563087463379
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.931033492088318,424.603210449219,0.0,5.0,0.953758358955383,136.183410644531,-185.184143066406,0.0320463664829731,-21.5079231262207,145.879653930664,31.4525699615479,6.66522455215454,319.872375488281,434.967010498047,0.209897622466087,183.68896484375,14.6149320602417,620.151184082031,62.107234954834,22.1388988494873,30.6611022949219,-0.406055897474289,-84.4542999267578,0.0689664930105209,0.180019900202751,1.4774968624115,-0.0471607260406017,-9.80881309509277
+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%29,0.769035577774048,404.503234863281,6.65463542938232,3.0,0.754440009593964,199.570449829102,-242.618225097656,0.0459195524454117,-30.0204772949219,171.691421508789,121.484420776367,12.7042417526245,326.417205810547,396.826110839844,0.286408632993698,126.84676361084,24.1531181335449,639.4443359375,104.971588134766,14.303277015686,36.4387245178223,-0.461262226104736,-127.614196777344,0.230964407324791,0.180236428976059,7.26752424240112,-0.0570744909346104,-15.7904005050659
+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%29,0.673143863677979,459.013397216797,2.75043153762817,6.0,1.1700085401535,260.776977539062,-494.051239013672,0.0390424020588398,-51.2279586791992,287.158203125,222.881546020508,18.1539630889893,421.117950439453,797.822937011719,0.183785229921341,160.34098815918,26.6228160858154,1291.87414550781,177.822509765625,26.6073112487793,47.1366882324219,-0.724526941776276,-336.891052246094,0.326856136322021,0.115655697882175,6.29649543762207,-0.0751258805394173,-34.9320831298828
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,1.0,633.353454589844,0.916248857975006,1.0,0.874121308326721,72.1345062255859,-71.1587982177734,0.0253844447433949,-7.94931602478027,355.449920654297,0.0,10.1826295852661,561.218933105469,553.627746582031,0.168252915143967,489.084411621094,16.0773258209229,624.786499023438,45.686637878418,36.6006240844727,50.7393760681152,-0.112352430820465,-45.0686683654785,0.0,0.0455642491579056,1.03569054603577,-0.0125511540099978,-5.03472661972046
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.624027192592621,223.48274230957,2.68160247802734,4.0,0.752711057662964,136.379104614258,-165.78742980957,0.065675713121891,-34.895923614502,79.41552734375,134.647064208984,8.42336654663086,221.750686645508,269.568267822266,0.324373096227646,85.3715896606445,23.5204296112061,435.355682373047,48.841423034668,9.27044868469238,15.6535511016846,-0.462925553321838,-59.373420715332,0.375972777605057,0.192047834396362,5.41333723068237,-0.09743931889534,-12.4972705841064
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.742347359657288,291.161529541016,2.92418122291565,1.0,0.28100973367691,262.408752441406,-222.803955078125,0.0407761819660664,-40.9016952514648,50.9132080078125,101.055854797363,6.27278280258179,129.808639526367,110.216911315918,0.420676082372665,-132.60009765625,15.993127822876,333.020874023438,102.921272277832,6.51962089538574,22.3223781585693,-0.568062424659729,-87.3875885009766,0.257652670145035,0.256668001413345,11.477201461792,-0.104283228516579,-16.0423564910889
+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%2C1-4H3,0.762011289596558,457.747741699219,0.183986112475395,7.0,1.6906852722168,179.455276489258,-432.652404785156,0.0300017949193716,-38.7590293884277,253.051849365234,142.962188720703,10.8262205123901,421.254638671875,1015.61145019531,0.157188579440117,241.799377441406,18.0223770141602,1448.26379394531,107.800575256348,38.2025871276855,57.355411529541,-0.720235109329224,-259.898590087891,0.237988710403442,0.121882624924183,3.55885887145996,-0.0645220354199409,-23.2829322814941
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,1.0,414.3740234375,7.76150417327881,1.0,0.332890331745148,86.0596160888672,-36.1578979492188,0.0419761948287487,-13.1595973968506,136.044952392578,0.0,7.2075572013855,328.314392089844,137.941101074219,0.427681505680084,242.254776000977,17.3938446044922,174.098999023438,35.6608695983887,8.17724227905273,10.5227575302124,-0.0872590839862823,-14.9828939437866,0.0,0.163119152188301,13.2512655258179,-0.0317577756941319,-5.45299530029297
+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%29,0.751940965652466,459.8642578125,4.87021493911743,3.0,0.868450582027435,264.315155029297,-404.264099121094,0.044395063072443,-52.0343170166016,212.370315551758,151.705368041992,16.6045265197754,347.254516601562,531.117980957031,0.216754674911499,82.9393615722656,27.1506729125977,935.382080078125,161.647109985352,24.5489330291748,44.3730659484863,-0.661027073860168,-247.235656738281,0.248059034347534,0.169248566031456,10.6297807693481,-0.0850832238793373,-31.8226089477539
+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%29,0.895845413208008,445.479858398438,0.702658832073212,4.0,0.695002675056458,215.633178710938,-264.60791015625,0.0385173857212067,-24.1657123565674,140.051986694336,51.793285369873,9.52460193634033,281.639953613281,345.606140136719,0.272187381982803,66.0067672729492,19.1536617279053,610.214050292969,107.228591918945,15.7168626785278,30.7451362609863,-0.53211784362793,-131.582397460938,0.104154601693153,0.197726115584373,8.16242218017578,-0.0485964566469193,-12.0169591903687
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.947972476482391,308.568603515625,2.96723175048828,2.0,0.521122515201569,92.569091796875,-67.4105224609375,0.0407960750162601,-14.8710508346558,75.8211059570312,16.9351482391357,4.32245397567749,232.934661865234,169.627334594727,0.40080863237381,140.365570068359,13.2792749404907,237.037857055664,30.1315860748291,15.8520698547363,18.8079299926758,-0.207095995545387,-21.9423770904541,0.0520275048911572,0.170866325497627,5.44200754165649,-0.0456862635910511,-4.84058284759521
+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%29,0.817191958427429,367.026031494141,0.565884649753571,2.0,0.775557816028595,165.479049682617,-203.20979309082,0.0419005490839481,-25.1149406433105,127.396690368652,82.104721069336,8.4521131515503,283.651672363281,348.326843261719,0.264996498823166,118.172630310059,18.8188247680664,551.53662109375,74.3217315673828,15.2612771987915,31.1587238311768,-0.452451288700104,-91.2677612304688,0.182808071374893,0.230691328644753,11.3277463912964,-0.0559189952909946,-11.2798919677734
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.649886846542358,230.127166748047,8.03401374816895,0.0,0.715079665184021,112.271202087402,-117.55436706543,0.0701298788189888,-29.2572708129883,85.6336135864258,123.976257324219,8.79353141784668,241.832214355469,253.212158203125,0.344112575054169,129.561004638672,24.8332290649414,370.766510009766,39.755615234375,10.3912420272827,18.7267570495605,-0.331977516412735,-41.6264038085938,0.350113123655319,0.207999840378761,12.1323194503784,-0.0826235190033913,-10.3600997924805
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.0,281.680511474609,0.920625567436218,0.0,0.188867583870888,144.174957275391,-55.7806816101074,0.0308095030486584,-13.1129503250122,38.7326316833496,0.0,2.44454622268677,137.505554199219,53.2003173828125,0.337058454751968,-6.66940498352051,8.67843627929688,108.980995178223,40.611270904541,5.88603496551514,16.0739650726318,-0.198028191924095,-15.712329864502,0.0,0.187653392553329,23.8549060821533,-0.0465525686740875,-3.69366240501404
+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%29,0.837505877017975,451.452758789062,1.39582860469818,8.0,1.71172499656677,160.912109375,-392.648132324219,0.0509652718901634,-34.7074127197266,203.829986572266,87.5915298461914,14.8089141845703,378.132171630859,922.695556640625,0.128129065036774,217.220062255859,27.4725379943848,1315.34375,86.738754272461,32.8705558776855,48.0094451904297,-0.728415369987488,-211.654739379883,0.162494122982025,0.0776097401976585,1.83025050163269,-0.0643869414925575,-18.7088317871094
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.716040670871735,276.341094970703,0.707525014877319,3.0,0.732050776481628,143.414581298828,-167.072189331055,0.0430341176688671,-31.8368892669678,93.5935592651367,109.588241577148,6.40956449508667,242.514755249023,282.519866943359,0.283540487289429,99.1001663208008,16.6081295013428,449.592071533203,55.3478965759277,16.7896919250488,24.8323097229004,-0.432908773422241,-64.4780654907227,0.283959329128265,0.236818790435791,8.59170532226562,-0.0824940875172615,-12.286789894104
+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%29,0.841391205787659,1040.79064941406,0.0831419602036476,16.0,2.15646815299988,618.217529296875,-2665.14184570312,0.0448508597910404,-95.1684188842773,765.411254882812,196.197128295898,68.6280364990234,618.770263671875,2667.52465820312,0.0701452046632767,0.552723944187164,55.4799652099609,5332.66650390625,764.7275390625,44.7465896606445,99.1574096679688,-2.15454196929932,-3296.748046875,0.15860877931118,0.0689190328121185,2.59689497947693,-0.0769356191158295,-117.72216796875
+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%29,0.880533993244171,685.0029296875,0.589451968669891,6.0,1.90226066112518,136.679153442383,-315.415924072266,0.0380737259984016,-29.0905780792236,498.862976074219,92.9374160766602,23.0418834686279,641.26123046875,1479.84533691406,0.17017275094986,504.582061767578,29.6190872192383,1795.26123046875,106.328231811523,41.0854187011719,61.2145843505859,-0.405450016260147,-245.374786376953,0.119465991854668,0.090940110385418,3.68320822715759,-0.037394355982542,-22.6307334899902
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.934210479259491,558.475830078125,1.87532997131348,4.0,1.02051711082458,130.343353271484,-170.107192993164,0.0404681526124477,-17.3166809082031,279.451049804688,39.3293113708496,14.4621429443359,467.461791992188,610.070373535156,0.28964227437973,337.118438720703,24.1920680999756,780.177551269531,77.919921875,28.703311920166,36.1126861572266,-0.284552901983261,-101.690948486328,0.065789520740509,0.0859243348240852,4.48728370666504,-0.028967097401619,-10.3520002365112
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,1.0,360.201446533203,4.66200256347656,0.0,0.229512482881546,129.977279663086,-46.6732749938965,0.0301230512559414,-10.2569122314453,82.9270706176758,0.0,3.90831732749939,230.224151611328,82.6707229614258,0.274197518825531,100.246879577637,10.8503665924072,129.343994140625,46.818000793457,8.74565601348877,14.1343441009521,-0.129575490951538,-16.8117809295654,0.0,0.171055272221565,6.08793878555298,-0.0284754894673824,-3.69455432891846
+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%2C1-3H3,0.769613325595856,404.517303466797,0.0696630403399467,7.0,1.7798079252243,137.375671386719,-331.018524169922,0.0355360470712185,-33.4625778198242,204.060852050781,121.093811035156,9.81743907928467,388.235443115234,935.48681640625,0.159876197576523,250.859771728516,18.6781425476074,1266.50537109375,72.2061767578125,32.8717613220215,49.4082374572754,-0.629778444766998,-173.987014770508,0.230386704206467,0.123063117265701,3.53775310516357,-0.0636641383171082,-17.5883026123047
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.0,365.838928222656,9.997727394104,0.0,0.18311171233654,218.989944458008,-99.898582458496,0.0347721725702286,-33.2197113037109,53.7230682373047,0.0,4.65384197235107,146.848968505859,66.9893951416016,0.371445685625076,-72.140983581543,12.7210140228271,166.887969970703,80.1150512695312,4.53962087631226,12.0603790283203,-0.273067116737366,-36.5467910766602,0.0,0.390548408031464,25.9774417877197,-0.0908041968941689,-12.1530628204346
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.784286856651306,243.75846862793,3.30432319641113,2.0,0.44518506526947,90.3791122436523,-56.7329559326172,0.0399412661790848,-18.4563980102539,68.5082321166992,67.0442123413086,3.85825872421265,220.423568725586,138.364715576172,0.456663727760315,130.044448852539,12.4138526916504,195.097671508789,28.0900707244873,9.43324184417725,12.6447582244873,-0.182536885142326,-17.6327533721924,0.215713113546371,0.418607264757156,8.4144058227539,-0.0593830123543739,-5.73629808425903
+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%29,0.273494124412537,102.763526916504,1.67609882354736,7.0,0.902221083641052,211.184646606445,-435.057037353516,0.0542982667684555,-62.4715423583984,61.8316879272461,272.979553222656,7.66598463058472,164.55842590332,339.003326416016,0.160442620515823,-46.6262245178223,20.4021968841553,774.060363769531,79.3511657714844,14.6928634643555,22.4731369018555,-1.15785777568817,-163.469665527344,0.726505875587463,0.132578030228615,5.24546909332275,-0.166261330246925,-23.4732494354248
+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%29,0.890677750110626,367.613891601562,3.32958483695984,4.0,1.13499569892883,54.555721282959,-71.3518676757812,0.0475518777966499,-13.543173789978,147.833129882812,45.1211242675781,8.10047149658203,358.179290771484,468.452453613281,0.225942447781563,303.623565673828,19.6263256072998,539.804321289062,22.5170555114746,25.1641407012939,37.0958595275879,-0.172875717282295,-29.4494132995605,0.109322257339954,0.143753379583359,0.798546552658081,-0.0328132398426533,-5.58974170684814
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,1.0,355.733612060547,0.0,1.0,0.405174076557159,184.722595214844,-155.690628051758,0.0164309050887823,-26.4932670593262,60.8343696594238,0.0,2.07927203178406,171.011032104492,144.134048461914,0.200959533452988,-13.7115631103516,5.84502506256104,299.824676513672,65.7120361328125,12.879448890686,16.3805503845215,-0.437660694122314,-55.3843879699707,0.0,0.47878760099411,7.53839874267578,-0.0744750201702118,-9.42454624176025
+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%29,0.651734113693237,243.587768554688,0.878527581691742,5.0,0.936934113502502,109.937637329102,-145.928436279297,0.0430146716535091,-31.9674663543701,98.6019821166992,130.16552734375,6.00878524780273,263.815673828125,350.182220458984,0.261501520872116,153.878036499023,16.0768756866455,496.110656738281,41.0895538330078,16.0564842224121,23.167516708374,-0.390440493822098,-54.5412330627441,0.348265916109085,0.195351764559746,8.8548002243042,-0.0855309218168259,-11.9479465484619
+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%29,0.782152652740479,404.00048828125,0.0,7.0,1.53679025173187,185.922546386719,-446.408538818359,0.0515330955386162,-41.1763610839844,170.763473510742,112.523361206055,13.7488708496094,330.601318359375,793.788879394531,0.14510703086853,144.678756713867,26.6180744171143,1240.19738769531,96.0334396362305,27.6799335479736,41.1020660400391,-0.864255428314209,-230.580673217773,0.217847362160683,0.167336493730545,2.62412714958191,-0.079718217253685,-21.2685737609863
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.823316097259521,321.574554443359,11.5142116546631,0.0,0.252900004386902,260.830841064453,-198.565155029297,0.0426672697067261,-37.3630523681641,50.6798095703125,69.0100173950195,6.50916147232056,129.75373840332,98.7788467407227,0.46854367852211,-131.077117919922,16.6651782989502,297.343994140625,101.876510620117,4.53962087631226,19.9023780822754,-0.508379399776459,-77.5564880371094,0.17668391764164,0.286295801401138,13.4903717041016,-0.09565931558609,-14.593433380127
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.574645817279816,186.669342041016,21.6102066040039,2.0,0.41878205537796,90.5912704467773,-52.6096496582031,0.0698486790060997,-25.7665138244629,76.0947113037109,138.173080444336,7.37061405181885,234.251159667969,136.038177490234,0.542436063289642,143.659881591797,22.6898136138916,188.647827148438,29.4278869628906,7.24682807922363,9.55117225646973,-0.1619543582201,-17.0898456573486,0.425354152917862,0.454169511795044,18.6456928253174,-0.0793200433254242,-8.37005710601807
+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%29,0.846651196479797,360.992584228516,3.06244611740112,3.0,0.81933730840683,125.545669555664,-145.792495727539,0.0447280257940292,-22.0543422698975,128.267547607422,65.3843994140625,8.13143539428711,300.831329345703,349.346557617188,0.252102106809616,175.285659790039,19.0710010528564,495.139068603516,53.52978515625,17.7181053161621,34.4218940734863,-0.341933310031891,-62.1625633239746,0.153348788619041,0.161911249160767,12.1696081161499,-0.05172498524189,-9.40346431732178
+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%29,0.735846281051636,376.693511962891,3.28866648674011,4.0,0.83085423707962,221.546798706055,-324.516418457031,0.0393555574119091,-38.7870979309082,148.646865844727,135.22526550293,10.3135499954224,290.371978759766,425.329895019531,0.237119242548943,68.8251800537109,20.1468486785889,749.846313476562,113.413963317871,16.8516902923584,38.2123107910156,-0.633921682834625,-166.126052856445,0.264153748750687,0.149858996272087,8.00217056274414,-0.0757680684328079,-19.8558444976807
+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%2C1-2H3,0.650982141494751,399.352203369141,1.12876236438751,5.0,1.44193518161774,216.520812988281,-482.511047363281,0.0431670360267162,-57.7369956970215,243.507369995117,214.108856201172,16.2452430725098,396.940246582031,884.571105957031,0.176106959581375,180.419418334961,26.481294631958,1367.08215332031,132.827072143555,32.5257949829102,59.6402053833008,-0.786539018154144,-296.001739501953,0.349017858505249,0.0948407351970673,3.45054459571838,-0.0941168069839478,-35.4193992614746
+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%29,0.734428882598877,476.084136962891,6.87194204330444,2.0,0.671335279941559,323.375061035156,-433.192443847656,0.0494955740869045,-56.7852516174316,210.587707519531,172.153060913086,20.7986068725586,324.862121582031,435.184478759766,0.256904035806656,1.48704504966736,32.0848731994629,868.376892089844,209.623748779297,14.9216556549072,35.0603446960449,-0.668262243270874,-280.811431884766,0.265571087598801,0.163838446140289,23.2366809844971,-0.0875994935631752,-36.8103103637695
+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%2C7-10H2,0.931009292602539,611.028869628906,0.99048352241516,4.0,0.992788016796112,263.520874023438,-437.141418457031,0.0354491695761681,-32.9053192138672,257.789398193359,45.2791519165039,15.2693843841553,392.787170410156,651.574768066406,0.227870553731918,129.266311645508,23.2655754089355,1088.71618652344,172.950866699219,26.4701042175293,47.8678932189941,-0.666061341762543,-286.899444580078,0.0689906999468803,0.101270936429501,5.425217628479,-0.0501370020210743,-21.5960254669189
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.504451096057892,132.873962402344,2.63697695732117,3.0,0.578258097171783,97.30419921875,-89.2293014526367,0.0737263783812523,-28.796142578125,43.7509422302246,130.529098510742,5.11522197723389,166.098846435547,152.314956665039,0.360448062419891,68.7946548461914,19.4197521209717,241.544250488281,25.6302223205566,5.76403522491455,9.5579652786255,-0.338755756616592,-23.5032691955566,0.495548903942108,0.297341287136078,10.0085220336914,-0.109323494136333,-7.58499145507812
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.95179146528244,307.447021484375,0.893302917480469,2.0,0.542309939861298,112.864402770996,-94.0791702270508,0.0366856642067432,-14.8811645507812,67.8840942382812,15.5722856521606,3.82783651351929,210.154907226562,175.176574707031,0.382344335317612,97.290512084961,11.8501787185669,269.255737304688,36.4573822021484,12.641655921936,19.0383434295654,-0.291249364614487,-30.3893890380859,0.0482085272669792,0.249167785048485,1.67788457870483,-0.0460689626634121,-4.80690336227417
+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,0.980392932891846,640.005859375,0.0,0.0,0.243228659033775,556.673461914062,-919.456420898438,0.0200243052095175,-83.3991088867188,62.7554817199707,12.7996015548706,8.53345680236816,96.131980895996,158.780990600586,0.097042717039585,-460.541473388672,13.0719757080078,1078.23742675781,363.399475097656,5.71320676803589,42.2467918395996,-1.40846920013428,-600.226135253906,0.0196070689707994,0.136416077613831,5.79819583892822,-0.127754911780357,-54.4433898925781
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,1.0,280.568084716797,4.37461805343628,1.0,0.240317568182945,55.0778617858887,-16.4692249298096,0.0281533822417259,-7.46164655685425,63.2653656005859,0.0,2.21619081497192,225.490234375,67.4254379272461,0.565301597118378,170.412368774414,7.8989405632019,83.8946685791016,15.4530906677246,8.17724227905273,10.5227575302124,-0.0586995594203472,-4.6207389831543,0.0,0.138189539313316,4.37881994247437,-0.0265947785228491,-2.09349989891052
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.949033379554749,409.388244628906,0.0,4.0,0.745613396167755,106.865592956543,-105.920402526855,0.0300035066902637,-6.14700698852539,139.984436035156,21.9856834411621,5.5831561088562,324.508331298828,321.638153076172,0.265562266111374,217.642730712891,12.9427299499512,427.558563232422,46.0990295410156,34.0557250976562,30.2942733764648,-0.245541974902153,-45.6912994384766,0.0509666502475739,0.275679409503937,5.83856773376465,-0.0142498351633549,-2.65165853500366
+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%29,0.835027635097504,355.810424804688,0.527428686618805,7.0,1.25524711608887,83.2214431762695,-129.817779541016,0.0529831349849701,-20.9905281066895,146.105316162109,70.2957534790039,9.61996173858643,342.884735107422,534.868591308594,0.186314940452576,259.663299560547,22.5764408111572,664.686340332031,35.4611740112305,18.9028987884521,27.2971019744873,-0.304660618305206,-55.3161582946777,0.164972379803658,0.139759227633476,2.43093061447144,-0.0492612607777119,-8.94419384002686
+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%2C1-2H3,0.804547905921936,738.74072265625,0.235862210392952,7.0,2.04251456260681,357.971618652344,-1198.35131835938,0.035176046192646,-71.8934326171875,514.410583496094,179.465286254883,29.6570072174072,560.234375,1875.44921875,0.117232657968998,202.262756347656,32.2988586425781,3073.80053710938,328.691711425781,56.804313659668,101.877685546875,-1.30510067939758,-1100.33337402344,0.195452094078064,0.078124113380909,0.794599413871765,-0.0782977119088173,-66.0129852294922
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.761960685253143,354.198089599609,7.10807609558105,2.0,0.234405711293221,357.925445556641,-364.748443603516,0.0321134552359581,-59.6728782653809,49.7043724060059,110.652786254883,6.9392786026001,106.925415039062,108.96369934082,0.25131094455719,-251.000030517578,14.9279670715332,473.712158203125,166.381958007812,3.0,25.0,-0.784656941890717,-169.553634643555,0.238039314746857,0.15365169942379,13.900426864624,-0.128369942307472,-27.7389888763428
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.802520990371704,292.084320068359,3.78556418418884,3.0,0.837011814117432,98.106201171875,-112.418952941895,0.0420490726828575,-21.3596267700195,96.7591857910156,71.8741607666016,5.57006311416626,265.852264404297,304.637542724609,0.341551572084427,167.746063232422,15.3041162490845,417.056488037109,35.7065849304199,16.9228973388672,24.5011024475098,-0.308878511190414,-40.915828704834,0.197479009628296,0.183410257101059,3.08345937728882,-0.0586869902908802,-7.77401733398438
+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%2C4-5H2,0.969371378421783,334.640258789062,4.14552688598633,1.0,0.367725133895874,124.00870513916,-71.1653594970703,0.0376061350107193,-9.22139072418213,76.3629837036133,10.5734224319458,4.48161649703979,221.204971313477,126.943748474121,0.50793445110321,97.1962661743164,12.9821529388428,198.109115600586,42.8095016479492,10.4988632202148,19.4211368560791,-0.206148713827133,-24.5672550201416,0.0306286327540874,0.222293540835381,5.37060546875,-0.0267121251672506,-3.18335032463074
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.720246553421021,300.353179931641,0.352993845939636,4.0,0.780109047889709,179.349609375,-245.494613647461,0.0501025542616844,-40.3507194519043,99.1096420288086,116.661209106445,8.71288394927979,237.664794921875,325.316711425781,0.288075983524323,58.315185546875,20.8934860229492,570.811340332031,74.7913665771484,14.2900695800781,23.3539295196533,-0.588695764541626,-102.374786376953,0.279753446578979,0.172683864831924,9.61517810821533,-0.0967609733343124,-16.8268299102783
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.622758507728577,189.356582641602,2.21769237518311,3.0,0.583533763885498,113.948356628418,-106.346641540527,0.049074936658144,-26.5255393981934,57.805850982666,114.704429626465,4.5371298789978,190.112655639648,177.429870605469,0.349160969257355,76.164306640625,14.9217748641968,283.776519775391,34.6472511291504,9.56844902038574,12.6515512466431,-0.349754273891449,-32.335865020752,0.377241492271423,0.295053899288177,13.4438934326172,-0.0872375518083572,-8.0653829574585
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.874960839748383,270.423980712891,3.10931634902954,1.0,0.391803354024887,47.2941970825195,-21.8777885437012,0.0385689251124859,-14.8704261779785,80.9069290161133,38.6458206176758,3.68426322937012,261.775604248047,121.094581604004,0.805164992809296,214.481399536133,11.9204893112183,142.972366333008,14.617208480835,10.6616563796997,13.1763439178467,-0.0707859173417091,-6.76176357269287,0.125039130449295,0.17561212182045,31.1162624359131,-0.0481134876608849,-4.59599924087524
+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%29,0.893297672271729,651.183776855469,0.408800065517426,3.0,1.33564949035645,253.132171630859,-517.954650878906,0.0320889465510845,-41.9422607421875,346.866882324219,77.7823791503906,17.0517997741699,475.834014892578,973.643310546875,0.169092744588852,222.70182800293,23.3917560577393,1491.59802246094,184.524795532227,31.6605548858643,55.3154449462891,-0.710533201694489,-377.571441650391,0.106702320277691,0.1354059278965,1.40614628791809,-0.0575366355478764,-30.5744895935059
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.799451589584351,312.340240478516,12.9552049636841,0.0,0.372129678726196,209.440521240234,-167.998947143555,0.0570387244224548,-24.7965259552002,70.8141326904297,78.3528747558594,8.70645427703857,181.252578735352,145.38850402832,0.38794732093811,-28.1879405975342,22.2846374511719,313.387451171875,81.8269729614258,6.85724210739136,18.3647575378418,-0.430002331733704,-65.6360321044922,0.200548395514488,0.295919209718704,13.4126348495483,-0.0634680390357971,-9.6878318786621
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.937126696109772,309.868469238281,0.446101635694504,0.0,0.363688945770264,116.344352722168,-65.2836685180664,0.0374321974813938,-14.6668281555176,70.8645477294922,20.789571762085,4.09263944625854,214.313690185547,120.256675720215,0.481271296739578,97.969337463379,12.3772573471069,185.540344238281,38.4701957702637,8.77324199676514,14.8447580337524,-0.197435602545738,-21.5865707397461,0.0628733262419701,0.159382924437523,10.0054235458374,-0.0443564839661121,-4.84970474243164
+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%2C1H3,1.0,561.085754394531,1.15750634670258,0.0,0.4841148853302,208.50456237793,-160.632751464844,0.0296252779662609,-8.85324954986572,197.82829284668,0.0,9.32654762268066,352.581207275391,271.629974365234,0.0793948397040367,144.076644897461,16.6223220825195,432.262725830078,116.98893737793,17.4913120269775,47.6286888122559,-0.286289125680923,-90.1287536621094,0.0,0.0817557126283646,1.05866885185242,-0.0157787799835205,-4.96743202209473
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,1.0,355.309692382812,1.22106635570526,1.0,0.298074424266815,173.292373657227,-100.832038879395,0.0264249332249165,-16.12575340271,64.6725082397461,0.0,3.33601474761963,182.017303466797,105.908721923828,0.247514575719833,8.7249231338501,9.38903427124023,206.740753173828,61.5724601745605,10.2284488677979,21.8915500640869,-0.283786356449127,-35.8265991210938,0.0,0.184891924262047,12.3920269012451,-0.0453850664198399,-5.72963619232178
+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%2C1-6H2,0.850438416004181,422.020751953125,0.588200628757477,5.0,1.18058216571808,70.4758987426758,-96.9749755859375,0.0443538837134838,-19.8638019561768,211.280288696289,74.2182846069336,10.9222850799561,425.763122558594,585.850952148438,0.208648279309273,355.287231445312,22.0101280212402,682.825927734375,34.9728889465332,22.0676918029785,34.692310333252,-0.195419877767563,-48.1227684020996,0.149561569094658,0.157172471284866,8.9606351852417,-0.0400286987423897,-9.85719394683838
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.867317736148834,350.500427246094,1.02826404571533,2.0,0.663434684276581,108.02571105957,-97.815040588379,0.0313056372106075,-18.566370010376,119.657600402832,53.6195411682129,5.11261606216431,296.094268798828,268.107208251953,0.343967795372009,188.068542480469,12.6512336730957,365.922241210938,43.655345916748,18.178897857666,25.0191020965576,-0.242044553160667,-39.5290107727051,0.132682234048843,0.289350479841232,3.75179624557495,-0.0459427200257778,-7.50304126739502
+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,,,,,,,,,,,,,,,,16.0738277435303,29.5861721038818,,,,,,,
+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%2C3-4H2,0.80561488866806,363.941009521484,0.0,3.0,0.575672030448914,236.663269042969,-286.14404296875,0.0270997863262892,-35.4461708068848,97.1691360473633,87.8145523071289,5.53060817718506,215.09228515625,260.063049316406,0.230439200997353,-21.5709934234619,12.2424793243408,546.207092285156,106.913948059082,16.1816558837891,33.3183441162109,-0.633404552936554,-129.267150878906,0.194385096430779,0.273214757442474,7.92767715454102,-0.0784631669521332,-16.0130062103271
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.788130581378937,235.969177246094,13.3195419311523,1.0,0.315588355064392,83.5862503051758,-36.5953979492188,0.041725505143404,-16.1139621734619,64.6165161132812,63.4344749450684,3.74038052558899,215.817398071289,94.4883041381836,0.904455125331879,132.231155395508,12.4927682876587,131.083709716797,25.026029586792,6.559241771698,8.32275772094727,-0.122227624058723,-10.9567956924438,0.211869403719902,0.478992462158203,32.2230758666992,-0.0538201928138733,-4.8245792388916
+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%2C1H3,0.781741082668304,471.406982421875,0.0,7.0,1.83033883571625,169.654891967773,-432.090881347656,0.0402325801551342,-36.9467124938965,261.329772949219,131.61491394043,14.6299896240234,433.367004394531,1103.734375,0.153866082429886,263.712097167969,24.2611255645752,1535.82531738281,102.305610656738,32.8717613220215,52.9282379150391,-0.716542601585388,-260.560272216797,0.218258932232857,0.11800279468298,4.77630519866943,-0.0612692721188068,-22.2796764373779
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.899545192718506,390.069000244141,3.51963901519775,2.0,0.690434217453003,141.962982177734,-145.723571777344,0.0547609366476536,-17.7290706634521,126.474960327148,43.5601463317871,10.2969312667847,291.666168212891,299.392395019531,0.294637829065323,149.703201293945,23.7459373474121,445.115966796875,61.5592842102051,11.7984838485718,31.3215160369873,-0.336055725812912,-63.1899871826172,0.100454837083817,0.120897382497787,6.49099445343018,-0.040885329246521,-7.68784236907959
+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%29,0.671819150447845,720.48193359375,0.0311079621315002,20.0,2.21750807762146,659.635803222656,-3800.16040039062,0.051282737404108,-134.579818725586,442.699401855469,351.952423095703,58.981071472168,412.798583984375,2378.13208007812,0.0622641332447529,-246.837173461914,54.9973678588867,6178.29248046875,707.416076660156,54.0569686889648,103.355033874512,-3.54348993301392,-4075.4228515625,0.328180849552155,0.0515727698802948,1.48595154285431,-0.12549002468586,-144.328018188477
+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%2C21-22H2,0.850197911262512,525.205688476562,4.76691722869873,3.0,0.971567511558533,223.428833007812,-340.076599121094,0.0563293844461441,-33.7909088134766,243.587051391602,92.539535522461,21.4958076477051,394.316375732422,600.18115234375,0.198703557252884,170.887557983398,34.7972068786621,940.2578125,138.022079467773,17.264518737793,48.0754814147949,-0.550512731075287,-210.080688476562,0.14980211853981,0.122992366552353,3.78643989562988,-0.0547003969550133,-20.8741703033447
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.77600109577179,269.430938720703,21.6774501800537,0.0,0.391520619392395,91.6021881103516,-48.7170677185059,0.0513172373175621,-13.6114196777344,88.7461700439453,77.7733917236328,6.18633604049683,255.602142333984,135.937652587891,0.501497268676758,163.999954223633,17.8175659179688,184.654724121094,31.8046779632568,9.83886337280273,16.7031364440918,-0.140312388539314,-16.9147758483887,0.22399890422821,0.46529084444046,15.6388702392578,-0.0392029099166393,-4.72594404220581
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.873791456222534,390.652923583984,3.1192102432251,2.0,0.81161642074585,144.827209472656,-173.86686706543,0.0562754459679127,-20.4375991821289,135.129653930664,56.425048828125,11.2482633590698,302.250762939453,362.855804443359,0.258128225803375,157.423553466797,25.1595115661621,536.722717285156,64.7490539550781,13.7144842147827,32.1235160827637,-0.388896077871323,-77.732048034668,0.126208513975143,0.103372484445572,3.6020872592926,-0.0457137227058411,-9.13720035552979
+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%2C1H3,0.878918707370758,391.760681152344,1.85357964038849,1.0,0.793120682239532,148.315551757812,-176.293212890625,0.0456421747803688,-20.5725002288818,132.566757202148,53.9695930480957,9.0679817199707,297.414733886719,353.517913818359,0.291956543922424,149.099197387695,20.3441009521484,529.811096191406,66.1087341308594,15.1972770690918,32.9187240600586,-0.395515441894531,-78.5792236328125,0.121081277728081,0.104474797844887,3.59190320968628,-0.0461545921862125,-9.16978645324707
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,1.0,466.813018798828,1.1621230840683,1.0,0.464527577161789,182.140121459961,-138.743927001953,0.0359249264001846,-13.3122148513794,132.889022827148,0.0,7.82855892181396,284.672912597656,216.847518920898,0.169691041111946,102.532775878906,16.7702236175537,355.591430664062,85.0253829956055,12.55006980896,30.7899303436279,-0.297215193510056,-64.7674713134766,0.0,0.0836502313613892,7.42771863937378,-0.0285172313451767,-6.21431541442871
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.883814334869385,317.915649414062,4.05284881591797,2.0,0.616706669330597,117.521354675293,-107.645263671875,0.0535787306725979,-16.5734272003174,87.1168746948242,41.7929992675781,6.93256902694702,242.187301635742,221.834732055664,0.329637408256531,124.665954589844,19.2727336883545,329.480010986328,42.2734489440918,9.61207008361816,26.4679298400879,-0.299256801605225,-38.7209358215332,0.116185694932938,0.135505944490433,6.80574464797974,-0.0460745841264725,-5.96160554885864
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.818210124969482,263.304656982422,13.5438785552979,0.0,0.366434782743454,91.5385360717773,-46.8772735595703,0.0388669446110725,-13.0011920928955,74.1012802124023,58.5010185241699,4.02501821517944,230.267150878906,117.920791625977,0.520833790302277,138.728622436523,12.5076036453247,164.798065185547,29.4576206207275,9.83886337280273,14.9431371688843,-0.145669505000114,-15.0853729248047,0.181789889931679,0.483215779066086,15.8710479736328,-0.0404007509350777,-4.18385744094849
+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%2C1-4H3,0.934524118900299,674.665283203125,0.696534991264343,3.0,0.760806739330292,283.826049804688,-355.830139160156,0.0288282167166471,-19.0183124542236,316.285705566406,47.2692947387695,15.0249652862549,438.108551025391,549.252685546875,0.229445099830627,154.282501220703,20.8120861053467,905.082885742188,204.903839111328,26.7821407318115,46.2578582763672,-0.492884188890457,-256.886108398438,0.0654758661985397,0.153807818889618,8.71026992797852,-0.0263435393571854,-13.7299776077271
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.799671769142151,231.91162109375,11.0958242416382,1.0,0.195454880595207,108.320381164551,-33.7941017150879,0.0354246012866497,-18.0556793212891,52.6911010742188,58.0968856811523,2.97938346862793,181.688125610352,56.6835784912109,0.971684873104095,73.3677368164062,10.2734346389771,90.4776763916016,31.4138317108154,5.33082818984985,6.98917198181152,-0.11652796715498,-9.80057621002197,0.200328215956688,0.373753756284714,56.4518661499023,-0.0622591376304626,-5.23630046844482
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.874950885772705,292.215362548828,31.4740562438965,0.0,0.170907467603683,192.917541503906,-78.0626449584961,0.0464550741016865,-24.7999248504639,47.1116485595703,41.7638092041016,5.18169593811035,141.061630249023,57.0795364379883,0.477623552083969,-51.8559150695801,15.5150270462036,135.142181396484,64.4304428100586,5.32262086868286,10.4373788833618,-0.23373506963253,-26.0712985992432,0.125049144029617,0.753620386123657,24.0553379058838,-0.0742559060454369,-8.28265857696533
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.878363847732544,394.648254394531,6.26743412017822,2.0,0.704655528068542,102.147727966309,-93.1584396362305,0.0359838716685772,-18.6170864105225,155.974945068359,54.6510314941406,7.26405906677246,347.151550292969,316.601226806641,0.43388843536377,245.003814697266,16.1675281524658,409.759674072266,45.8949012756348,21.295726776123,29.8862743377686,-0.207341611385345,-41.8560180664062,0.121636144816875,0.229960754513741,11.8870973587036,-0.0414358265697956,-8.36464405059814
+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%29,0.880910754203796,571.42041015625,0.251927405595779,4.0,0.855477631092072,248.078689575195,-343.653198242188,0.0332900881767273,-22.9663238525391,259.851593017578,77.2496109008789,14.0075635910034,400.591339111328,554.922729492188,0.198432177305222,152.512664794922,21.5942821502686,898.575866699219,160.921203613281,22.3889331817627,37.8910675048828,-0.5297811627388,-222.917526245117,0.119089223444462,0.16689071059227,8.95703029632568,-0.0354052484035492,-14.8975658416748
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.979652881622314,321.896850585938,1.45146632194519,1.0,0.416214346885681,87.98046875,-50.0090293884277,0.0363763459026814,-5.62656211853027,79.0576477050781,6.68570184707642,3.92742609977722,240.602081298828,136.760772705078,0.493833303451538,152.621612548828,11.9526319503784,186.769805908203,28.9088459014893,14.0052766799927,22.5147228240967,-0.152196243405342,-16.4320945739746,0.0203470997512341,0.11196544021368,3.30162215232849,-0.0171237401664257,-1.84879016876221
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.782859206199646,350.688629150391,1.06940603256226,1.0,0.979050934314728,115.353080749512,-152.104782104492,0.0392632149159908,-27.1626777648926,148.993606567383,97.2701034545898,7.87883234024048,332.605651855469,438.574432373047,0.260506629943848,217.252563476562,17.5882987976074,590.67919921875,51.6734199523926,19.82448387146,32.329517364502,-0.339550882577896,-68.1366653442383,0.217140778899193,0.202409699559212,4.25846767425537,-0.0606365650892258,-12.1677589416504
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.707973122596741,254.761581420898,1.94012594223022,3.0,0.611973166465759,138.795135498047,-138.270904541016,0.0637188777327538,-26.2347564697266,79.5445022583008,105.084823608398,8.25092124938965,221.05126953125,220.216339111328,0.335732817649841,82.2561264038086,22.9290103912354,358.487243652344,49.9449310302734,9.27044868469238,16.61155128479,-0.384249776601791,-49.7562866210938,0.292026907205582,0.23456983268261,9.436993598938,-0.0729054287075996,-9.44048309326172
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.909817397594452,398.006103515625,2.77008390426636,3.0,0.499683231115341,177.166015625,-148.782333374023,0.0252505112439394,-18.4335517883301,113.866188049316,39.4510078430176,4.83215808868408,260.291107177734,218.589981079102,0.359111726284027,83.1250839233398,11.0460147857666,367.372314453125,77.5025329589844,15.4240703582764,20.0739307403564,-0.34010723233223,-65.0858840942383,0.0901825726032257,0.431778222322464,2.1374626159668,-0.0421379618346691,-8.06388759613037
+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,,,,,,,,,,,,,,,,18.364070892334,33.9739303588867,,,,,,,
+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%29,0.630934119224548,401.970336914062,0.547617316246033,6.0,1.38957190513611,303.731658935547,-806.588684082031,0.0404409728944302,-65.4966049194336,212.392395019531,235.133193969727,16.4150295257568,333.371856689453,885.301147460938,0.135113060474396,29.6402072906494,25.7650871276855,1691.88989257812,193.508514404297,25.2497253417969,55.2942733764648,-1.26602458953857,-513.880493164062,0.369065910577774,0.11162219196558,2.71274590492249,-0.102803699672222,-41.7281150817871
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.709547340869904,249.785995483398,3.80770587921143,3.0,0.709917604923248,119.585662841797,-128.571334838867,0.0507542937994003,-30.2433567047119,81.8307113647461,102.249702453613,6.28993606567383,232.450042724609,249.91633605957,0.365571349859238,112.864372253418,17.8673248291016,378.487670898438,42.0984230041504,12.55006980896,18.3139305114746,-0.365222424268723,-45.2616996765137,0.290452659130096,0.195593938231468,9.8384485244751,-0.0859099105000496,-10.6467418670654
+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%29,0.832205712795258,387.097595214844,5.55351591110229,5.0,0.942354381084442,133.744506835938,-176.898773193359,0.0532933063805103,-21.2844829559326,154.150497436523,78.048942565918,11.5306091308594,331.402038574219,438.332885742188,0.210286468267441,197.657516479492,24.7891960144043,615.231689453125,62.2107925415039,17.3052768707275,32.1947212219238,-0.380307644605637,-82.2838516235352,0.167794317007065,0.143205851316452,6.89330720901489,-0.0457586608827114,-9.90040397644043
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.927456796169281,264.560455322266,14.745135307312,0.0,0.0680958852171898,231.355255126953,-83.3787841796875,0.0306878555566072,-27.7929286956787,15.3747186660767,20.6932125091553,2.49706029891968,53.8984069824219,19.4246025085449,0.333333343267441,-177.456848144531,8.75382328033447,102.80339050293,65.9949340820312,2.35320711135864,8.96679306030273,-0.292296975851059,-23.7841053009033,0.0725431963801384,0.712559044361115,22.7199974060059,-0.0974323302507401,-7.92803478240967
+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%2C7-10H2,0.799130082130432,515.544067382812,2.07006216049194,5.0,1.16467380523682,278.849853515625,-572.015441894531,0.0449716225266457,-47.8225250244141,236.299942016602,129.587509155273,18.7169532775879,366.281768798828,751.367858886719,0.192262098193169,87.4319152832031,29.0126132965088,1323.38330078125,179.89485168457,26.7405185699463,50.0034828186035,-0.886664748191833,-369.025238037109,0.200869888067245,0.10226733237505,7.16730690002441,-0.0741283223032951,-30.8518218994141
+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,,,,,,,,,,,,,,,,11.6472415924072,22.168758392334,,,,,,,
+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,,,,,,,,,,,,,,,,15.2176561355591,27.0223445892334,,,,,,,
+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%2C2-5H3,0.763981819152832,470.043273925781,0.184346780180931,8.0,1.82414591312408,194.617095947266,-519.263061523438,0.0306891612708569,-41.9785652160645,258.799072265625,145.21125793457,11.6170177459717,420.637420654297,1122.31396484375,0.115610256791115,226.02033996582,18.8816452026367,1641.5771484375,119.739044189453,41.076587677002,61.6774101257324,-0.84398090839386,-319.478973388672,0.236018195748329,0.110600642859936,0.253518551588058,-0.0682295933365822,-25.8275012969971
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.805772125720978,260.134246826172,28.2096347808838,1.0,0.226449608802795,111.040802001953,-38.3281860351562,0.0525647662580013,-20.3827095031738,68.3764343261719,62.7042274475098,5.47854566574097,211.797668457031,73.1066436767578,0.745722830295563,100.756866455078,16.9699287414551,111.434829711914,35.8482437133789,3.93962097167969,8.38037872314453,-0.118722483515739,-12.3738126754761,0.194227859377861,0.416630834341049,46.7599716186523,-0.0631359368562698,-6.58032274246216
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.0,355.120635986328,3.2416455745697,0.0,0.179365277290344,171.567352294922,-59.5369720458984,0.0294718872755766,-15.74107837677,65.1835556030273,0.0,3.71671915054321,183.553283691406,63.6963081359863,0.377663969993591,11.9859285354614,10.4660749435425,123.233283996582,60.9271049499512,5.88603496551514,12.5539646148682,-0.167652815580368,-21.1428070068359,0.0,0.187073335051537,24.2228965759277,-0.0443260036408901,-5.58998155593872
+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,,,,,,,,,,,,,,,,13.7644491195679,25.5935516357422,,,,,,,
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.903398096561432,308.921325683594,3.83784985542297,1.0,0.626256465911865,86.6848831176758,-72.721809387207,0.0539235919713974,-13.136022567749,87.290771484375,33.0334854125977,6.3054518699646,255.269912719727,214.151412963867,0.413690388202667,168.585021972656,18.439432144165,286.873229980469,29.64231300354,11.0948629379272,20.2231369018555,-0.212664976716042,-24.8675727844238,0.0966019108891487,0.148024991154671,5.13670444488525,-0.0384144969284534,-4.49192571640015
+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%2C1-6H2,0.502736151218414,275.373962402344,0.234536036849022,12.0,2.1690936088562,200.908843994141,-688.222595214844,0.0717310532927513,-72.6622924804688,189.982650756836,272.376525878906,21.5215091705322,346.841613769531,1188.12194824219,0.110938206315041,145.932769775391,39.2907180786133,1876.34460449219,110.047912597656,29.5777263641357,39.2542724609375,-1.25645267963409,-376.974243164062,0.497263878583908,0.0621478781104088,2.60650014877319,-0.132655844092369,-39.8008079528809
+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%29,0.8747199177742,510.931396484375,0.0,4.0,0.879346549510956,303.894287109375,-557.039367675781,0.0369955152273178,-47.1355857849121,163.675567626953,73.1771850585938,12.6222343444824,280.214294433594,513.633850097656,0.170876055955887,-23.6799831390381,21.6093978881836,1070.67321777344,177.507247924805,21.1786918640137,37.7413101196289,-0.9536572098732,-325.371459960938,0.125280112028122,0.227331206202507,1.98288989067078,-0.0806966200470924,-27.532299041748
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,1.0,831.475341796875,0.769391775131226,1.0,0.55812668800354,304.187805175781,-267.717315673828,0.0183152686804533,-21.4732208251953,438.426635742188,0.0,12.6622838973999,527.287536621094,464.068603515625,0.188587740063667,223.099746704102,15.2286939620972,731.785949707031,252.924667358398,32.2277946472168,44.5522041320801,-0.321978658437729,-222.600357055664,0.0,0.0510710850358009,0.866481304168701,-0.0258254427462816,-17.8544540405273
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.0,238.665679931641,0.336342394351959,0.0,0.13284270465374,146.306060791016,-50.2236061096191,0.0202728249132633,-25.1118030548096,22.0430717468262,0.0,1.15476655960083,92.359619140625,31.7049961090088,0.5,-53.9464454650879,4.83842754364014,81.9286041259766,34.9182357788086,5.21282815933228,10.5471715927124,-0.210434973239899,-11.9866514205933,0.0,0.198054999113083,36.5765151977539,-0.105217486619949,-5.99332571029663
+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%2C1-3H3,0.600208580493927,296.883422851562,0.944731712341309,5.0,1.1684238910675,165.551193237305,-290.744598388672,0.0510734468698502,-46.5755348205566,162.775329589844,197.75032043457,12.4957590103149,329.082550048828,577.94189453125,0.198576733469963,163.531356811523,25.2626495361328,868.686462402344,81.88720703125,19.1368980407715,36.2251014709473,-0.587797701358795,-143.812088012695,0.399791419506073,0.125235885381699,4.09439373016357,-0.0941616594791412,-23.0378303527832
+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,0.543241679668427,252.239776611328,0.831648468971252,2.0,1.03118658065796,208.611907958984,-390.613006591797,0.0580223686993122,-55.0572052001953,118.732788085938,212.083557128906,12.5094003677368,255.711441040039,478.804016113281,0.192016020417213,47.0995330810547,26.94114112854,869.417053222656,96.863380432129,10.6616563796997,33.9843444824219,-0.841252148151398,-181.370742797852,0.456758350133896,0.116388998925686,6.44724178314209,-0.118575140833855,-25.5643463134766
+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%29,0.840194642543793,372.567749023438,4.21814680099487,4.0,0.77187979221344,146.653793334961,-169.137084960938,0.0484327897429466,-20.6241588592529,131.599700927734,70.862548828125,9.52336025238037,296.776519775391,342.274871826172,0.241165667772293,150.122711181641,21.4765663146973,511.411956787109,65.0307388305664,14.8920698165894,30.4279308319092,-0.381428778171539,-75.0005111694336,0.15980538725853,0.164234414696693,7.40123796463013,-0.0465104840695858,-9.14537715911865
+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%2C1-3H3,0.936904907226562,570.843688964844,0.283028870820999,3.0,1.1971161365509,127.033866882324,-192.133316040039,0.041774682700634,-15.1845140457153,293.830261230469,38.4430160522461,15.5080289840698,482.252868652344,729.386962890625,0.230522707104683,355.218994140625,25.4527606964111,921.520263671875,77.4000473022461,32.3397598266602,49.3582382202148,-0.315341383218765,-117.06428527832,0.0630951151251793,0.0719977170228958,4.51673698425293,-0.0249217860400677,-9.25172233581543
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,1.0,512.77197265625,0.216680318117142,0.0,0.287226498126984,307.396057128906,-220.443649291992,0.0268014315515757,-33.0645751953125,105.311019897461,0.0,7.04703760147095,205.375930786133,147.281707763672,0.181747555732727,-102.020141601562,13.7430238723755,367.725341796875,157.624099731445,8.23924160003662,33.8407592773438,-0.429905772209167,-113.037330627441,0.0,0.114832863211632,12.9360504150391,-0.0644820258021355,-16.95458984375
+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%2C1-2H3,0.779126286506653,484.177673339844,0.0,7.0,1.87337410449982,156.139785766602,-390.665283203125,0.0418283045291901,-34.2960090637207,289.152557373047,137.259017944336,16.1534042358398,465.296905517578,1164.18334960938,0.156761556863785,309.157104492188,25.9936428070068,1554.8486328125,97.030990600586,35.0581741333008,54.2618255615234,-0.628648579120636,-242.773742675781,0.220873683691025,0.118500828742981,4.64743137359619,-0.0551882609724998,-21.3127994537354
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,1.0,356.502685546875,3.4803454875946,1.0,0.312689304351807,117.648742675781,-54.9073791503906,0.0288626421242952,-11.4535894393921,85.1520767211914,0.0,3.66827344894409,238.853942871094,111.474578857422,0.340375989675522,121.205207824707,10.2896089553833,166.381958007812,41.9420928955078,10.3636560440063,17.136344909668,-0.154016733169556,-19.5746288299561,0.0,0.125258550047874,2.99744534492493,-0.0321276374161243,-4.08323574066162
+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%2C1-3H3,0.94276261329651,668.260620117188,0.0376733429729939,2.0,1.01335895061493,220.249099731445,-323.804107666016,0.0335600525140762,-24.892692565918,346.323608398438,40.571720123291,16.862024307251,488.583251953125,718.301574707031,0.223976761102676,268.334136962891,23.7884521484375,1042.10571289062,156.119674682617,23.7945194244385,45.841480255127,-0.456813424825668,-229.522827148438,0.0572374016046524,0.199655324220657,1.25020635128021,-0.0351178869605064,-17.6447448730469
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.72168904542923,252.091644287109,1.94460344314575,4.0,0.685615122318268,123.081687927246,-130.298477172852,0.0654599741101265,-26.8371887207031,79.0225677490234,97.2162017822266,7.9871621131897,226.226150512695,239.490737915039,0.258414387702942,103.144470214844,22.8656826019287,369.789215087891,42.9933967590332,8.61044883728027,19.3295516967773,-0.373019069433212,-45.5142784118652,0.27831095457077,0.230724766850471,8.54420375823975,-0.076829619705677,-9.37444019317627
+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%2B1,0.968896627426147,1052.58862304688,0.138116896152496,8.0,2.16845679283142,400.252410888672,-1374.23791503906,0.0308882743120193,-41.4071655273438,745.392883300781,33.7900123596191,36.4549140930176,686.126220703125,2355.76513671875,0.109853610396385,285.873809814453,33.5563621520996,3730.0029296875,434.825653076172,64.8066940307617,110.557304382324,-1.26497137546539,-1492.94262695312,0.0311033483594656,0.0858671367168427,0.232952818274498,-0.038114856928587,-44.9838600158691
+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,,,,,,,,,,,,,,,,35.3561744689941,55.0638236999512,,,,,,,
+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%29,0.674042463302612,547.95751953125,0.0383130870759487,12.0,1.33641588687897,462.684631347656,-1435.15539550781,0.0599396601319313,-82.8970947265625,284.739044189453,264.984619140625,39.6126136779785,350.257476806641,1086.4287109375,0.0923783257603645,-112.42716217041,48.7274742126465,2521.58422851562,376.135833740234,36.3508987426758,63.4551010131836,-1.76538443565369,-1166.6982421875,0.325957536697388,0.0952768325805664,4.04095458984375,-0.101971708238125,-67.3905410766602
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.900502264499664,286.872863769531,0.324019610881805,1.0,0.461313456296921,103.085418701172,-70.3043365478516,0.0428543090820312,-15.8165340423584,68.6468353271484,31.6969757080078,4.34914398193359,215.484420776367,146.960556030273,0.538754999637604,112.39900970459,13.6520900726318,217.264892578125,32.8399047851562,10.6616563796997,20.216344833374,-0.220687374472618,-22.396842956543,0.099497728049755,0.156108051538467,17.076904296875,-0.0496485605835915,-5.03867053985596
+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%29,0.936415791511536,454.137329101562,0.0,5.0,1.04483699798584,135.997314453125,-197.469909667969,0.0343226529657841,-18.4509506225586,169.244644165039,30.8366947174072,8.07268142700195,348.976715087891,506.718811035156,0.18077327311039,212.979400634766,16.6455955505371,704.188720703125,65.9551696777344,22.5313129425049,32.4286880493164,-0.40717625617981,-95.7677764892578,0.063584215939045,0.120288386940956,2.28941130638123,-0.038045234978199,-8.94823169708252
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.643460929393768,287.781829833984,1.50158333778381,4.0,0.908788442611694,225.339553833008,-412.745300292969,0.0506412163376808,-54.9596176147461,99.2431259155273,159.458724975586,10.1294641494751,221.901000976562,406.447021484375,0.212026298046112,-3.43855500221252,22.6488056182861,819.192321777344,100.780982971191,15.6984844207764,27.8695163726807,-0.922870934009552,-184.596435546875,0.356539040803909,0.114851489663124,6.39452600479126,-0.122886039316654,-24.5801696777344
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.768120765686035,254.719192504883,5.6135048866272,0.0,0.526017606258392,120.563659667969,-99.6469268798828,0.047885574400425,-21.7287578582764,69.9869537353516,76.8942794799805,5.26585674285889,211.0498046875,174.434524536133,0.436047166585922,90.4861450195312,15.8795013427734,274.081451416016,39.9805335998535,10.6616563796997,19.2583446502686,-0.300491183996201,-33.044261932373,0.231879234313965,0.263501137495041,16.2056560516357,-0.0655243545770645,-7.20554876327515
+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%29,0.840648531913757,616.495849609375,1.21011340618134,3.0,0.747929096221924,399.793365478516,-657.404174804688,0.0518847443163395,-48.5135536193848,244.621719360352,116.861602783203,27.9043006896973,333.564086914062,548.499389648438,0.198138728737831,-66.2292709350586,38.0500679016113,1205.90356445312,293.191467285156,15.4544839859009,41.0455169677734,-0.896430730819702,-482.112243652344,0.159351482987404,0.168767645955086,1.55176067352295,-0.0661526694893837,-35.5777778625488
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,1.0,344.598419189453,7.47026538848877,0.0,0.179973229765892,125.229476928711,-35.4040222167969,0.022532295435667,-12.1076097488403,75.5941925048828,0.0,2.67566657066345,219.368942260742,62.0184898376465,0.491586685180664,94.1394577026367,7.76459360122681,97.4225158691406,43.153881072998,8.07244873046875,13.8875513076782,-0.102739945054054,-12.2001705169678,0.0,0.290856301784515,34.1819496154785,-0.035135418176651,-4.17226314544678
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,1.0,408.814025878906,1.35446989536285,1.0,0.52265453338623,58.6559906005859,-35.7922325134277,0.0244545638561249,-6.65269374847412,143.149505615234,0.0,4.08706426620483,350.158020019531,213.668502807617,0.266992032527924,291.502044677734,9.99736881256104,249.460739135742,23.9793910980225,21.295726776123,29.0842742919922,-0.0875513851642609,-14.6323661804199,0.0,0.0736788734793663,0.841401398181915,-0.0162731558084488,-2.71971440315247
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.57223516702652,231.836288452148,6.53928232192993,3.0,0.896206140518188,92.8695755004883,-107.982940673828,0.0761123821139336,-36.4261474609375,126.514404296875,173.30534362793,12.4930667877197,312.272064208984,363.090423583984,0.338318467140198,219.402481079102,30.836296081543,471.073364257812,37.6253318786621,12.8480701446533,16.1139297485352,-0.266531318426132,-43.7483825683594,0.42776483297348,0.180464118719101,11.9376726150513,-0.089909665286541,-14.7577486038208
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.630619466304779,220.19677734375,4.37834310531616,2.0,0.671728909015656,128.94499206543,-137.329833984375,0.0530049987137318,-29.9485187530518,76.8990325927734,128.978591918945,6.46255207061768,220.230392456055,234.551208496094,0.338392823934555,91.2854080200195,18.5080413818359,371.881042480469,45.0244140625,11.158863067627,22.7851371765137,-0.393297582864761,-47.9521942138672,0.369380563497543,0.205735564231873,11.8632001876831,-0.085769273340702,-10.4572849273682
+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%29,0.739462494850159,298.0546875,0.616231441497803,4.0,0.810137808322906,167.479690551758,-232.137130737305,0.0424114279448986,-34.9417762756348,94.9589767456055,105.014686584473,6.89036893844604,235.58967590332,326.541717529297,0.2820063829422,68.109977722168,17.094747543335,558.678833007812,67.5059356689453,16.4764842987061,26.4475154876709,-0.575923502445221,-93.567367553711,0.260537505149841,0.171884596347809,8.7861557006836,-0.0866892337799072,-14.0839586257935
+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%29,0.893646776676178,579.603698730469,2.31514883041382,2.0,0.745389640331268,205.387725830078,-224.041473388672,0.0336663499474525,-23.869800567627,287.448455810547,68.9788589477539,14.1620664596558,443.194854736328,483.446746826172,0.319197446107864,237.807113647461,21.8354091644287,707.488220214844,133.210906982422,17.4476909637451,28.9723091125488,-0.345432460308075,-145.30940246582,0.106353245675564,0.200870364904404,9.89942455291748,-0.0368030220270157,-15.4815359115601
+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%29,0.74355810880661,468.910522460938,1.05515515804291,5.0,0.807392716407776,323.373016357422,-535.871887207031,0.0234694425016642,-50.4138412475586,193.766082763672,161.720138549805,9.33368015289307,307.257629394531,509.166625976562,0.197710931301117,-16.115364074707,14.8005504608154,1045.03857421875,203.928924560547,29.5117263793945,46.0302734375,-0.849739730358124,-337.937255859375,0.256441920995712,0.176587790250778,6.66661024093628,-0.0799419432878494,-31.7925148010254
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.805006206035614,372.260711669922,0.840070843696594,3.0,1.05852437019348,96.3877410888672,-128.895248413086,0.0397621877491474,-22.6041679382324,169.270645141602,90.17138671875,8.5028829574585,366.044342041016,489.49560546875,0.247911497950554,269.656585693359,18.3873119354248,618.390869140625,44.5727844238281,25.4417610168457,37.4002380371094,-0.278733372688293,-59.6053009033203,0.194993793964386,0.193568557500839,7.4767918586731,-0.0488810539245605,-10.4528923034668
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.984288334846497,485.262847900391,0.20873174071312,3.0,0.667377710342407,163.287750244141,-162.942092895508,0.0356476567685604,-13.0876750946045,162.555404663086,7.74598932266235,8.66443824768066,329.721069335938,329.023101806641,0.281293779611588,166.433334350586,17.5746097564697,491.965209960938,80.5023040771484,19.6981048583984,37.94189453125,-0.330505430698395,-80.3318939208984,0.0157116651535034,0.0861977115273476,2.17889857292175,-0.0265465322881937,-6.45233917236328
+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%29,0.85438323020935,382.982269287109,0.631870567798615,1.0,1.10828256607056,94.5522537231445,-132.803298950195,0.0411126278340816,-21.2893695831299,158.549682617188,65.2735595703125,8.26089477539062,353.703582763672,496.794097900391,0.246498793363571,259.151306152344,18.4289741516113,629.597412109375,42.3835983276367,22.0108985900879,31.9031028747559,-0.29626676440239,-59.5298500061035,0.145616754889488,0.115472048521042,2.56230211257935,-0.0474937967956066,-9.5430841445923
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.825100421905518,274.552917480469,4.56722784042358,2.0,0.518352389335632,119.176940917969,-96.2472381591797,0.0553417839109898,-20.6717014312744,71.0669403076172,58.1980056762695,6.12761783599854,213.573974609375,172.482238769531,0.372716456651688,94.3970413208008,18.4150295257568,268.7294921875,39.6562347412109,7.42565584182739,18.0943431854248,-0.289247095584869,-32.0263557434082,0.174899607896805,0.153498813509941,7.76102590560913,-0.0621236488223076,-6.87852764129639
+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%2C1-5H3,0.953431844711304,751.143371582031,0.140023499727249,3.0,1.11633563041687,283.119476318359,-493.349029541016,0.0282159335911274,-23.7863788604736,397.627624511719,36.6878280639648,17.5130081176758,504.711730957031,879.484008789062,0.1786098331213,221.592254638672,22.2293930053711,1372.8330078125,223.050338745117,38.7434158325195,63.8545837402344,-0.626211643218994,-388.675750732422,0.0465681366622448,0.148414939641953,0.0,-0.0301922298967838,-18.7396507263184
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.78499287366867,284.481201171875,0.983333110809326,3.0,0.660560071468353,117.582122802734,-114.973785400391,0.0420321226119995,-21.14013671875,88.7218322753906,77.9185256958008,5.52022838592529,244.817611694336,239.386795043945,0.342060387134552,127.235481262207,15.2324295043945,354.360565185547,42.6117286682129,13.6432771682739,21.0387229919434,-0.317256808280945,-41.6664695739746,0.215007126331329,0.238686218857765,5.36756181716919,-0.0583337545394897,-7.66118001937866
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,1.0,,,,,,,,,,,,,,,,7.24682807922363,13.0711717605591,,,,,,,
+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%29,0.830385982990265,516.552978515625,0.673698782920837,4.0,1.08930134773254,241.208648681641,-429.156829833984,0.0446872152388096,-46.663948059082,236.916137695312,105.510726928711,17.2923126220703,380.855072021484,677.614868164062,0.185648679733276,139.646438598633,27.7982959747314,1106.77172851562,150.047149658203,22.795726776123,43.046272277832,-0.689892053604126,-266.962890625,0.169614017009735,0.155233219265938,4.42527198791504,-0.075014740228653,-29.0279502868652
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.876499950885773,337.3369140625,0.641661167144775,1.0,0.447399944067001,95.9307022094727,-57.1691436767578,0.0238155741244555,-16.0679721832275,111.202819824219,47.5312232971191,3.52764582633972,288.937438964844,172.189987182617,0.49388512969017,193.006744384766,9.16585540771484,229.359130859375,36.9206695556641,16.2628974914551,25.9771022796631,-0.148542150855064,-22.0025825500488,0.123500026762486,0.261582762002945,23.4749660491943,-0.0417492911219597,-6.18405055999756
+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%29,0.844296932220459,720.927124023438,2.89003753662109,8.0,1.00821948051453,506.226837158203,-1253.57958984375,0.035227969288826,-63.5761184692383,296.852416992188,132.951507568359,25.6850185394287,347.651794433594,860.897094726562,0.144153594970703,-158.575042724609,30.0804100036621,2114.47680664062,432.256256103516,33.9497261047363,59.0562744140625,-1.46810054779053,-1070.40478515625,0.155703067779541,0.120115883648396,1.10022866725922,-0.0744556859135628,-54.2862854003906
+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%29,0.56871110200882,285.860321044922,1.49919319152832,4.0,0.317840754985809,424.106079101562,-862.692810058594,0.031960591673851,-82.456283569336,39.4777336120605,216.785598754883,8.07493686676025,78.5398483276367,159.761367797852,0.162827834486961,-345.566223144531,16.0648612976074,1022.45416259766,213.175186157227,8.80882835388184,34.7951736450195,-1.71630322933197,-433.629028320312,0.431288868188858,0.13060587644577,5.04985809326172,-0.164044469594955,-41.4463157653809
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.793470561504364,329.3505859375,0.809457540512085,3.0,0.759506523609161,125.340270996094,-136.379058837891,0.0356924422085285,-27.2297344207764,120.262351989746,85.7254257202148,6.14938306808472,289.735748291016,315.2529296875,0.307399660348892,164.395462036133,14.8150768280029,451.632019042969,52.0257377624512,18.0161056518555,27.2258949279785,-0.328564077615738,-56.6076774597168,0.206529453396797,0.214491844177246,10.3652019500732,-0.0656018033623695,-11.3024091720581
+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%29,0.57356595993042,280.522644042969,1.69405090808868,6.0,1.07950043678284,192.827392578125,-343.642028808594,0.0563501641154289,-50.4240760803223,144.89533996582,208.562591552734,13.4792060852051,296.257843017578,527.9677734375,0.18759723007679,103.430450439453,27.5600337982178,871.609802246094,94.3090362548828,18.5408973693848,29.2631015777588,-0.702621936798096,-168.070251464844,0.42643404006958,0.154790803790092,4.34884071350098,-0.103098750114441,-24.6616725921631
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,1.0,429.331268310547,0.41630956530571,0.0,0.510692298412323,123.593879699707,-88.6339797973633,0.0293881185352802,-8.84407997131348,131.262603759766,0.0,5.41697454452515,305.737365722656,219.256164550781,0.288316011428833,182.143493652344,12.6172380447388,307.89013671875,53.0627136230469,16.9228973388672,33.457103729248,-0.206446602940559,-38.053337097168,0.0,0.105061553418636,0.0,-0.020599665120244,-3.79703998565674
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.920841634273529,455.857543945312,0.162191540002823,1.0,0.841110348701477,154.917953491211,-189.652465820312,0.0431136228144169,-20.972583770752,168.377731323242,39.1869163513184,10.5658130645752,340.126495361328,416.387023925781,0.302229881286621,185.208541870117,21.3431587219238,606.039489746094,76.691276550293,19.1368980407715,37.3391036987305,-0.383101880550385,-93.8863983154297,0.0791583806276321,0.0859557464718819,11.3270273208618,-0.0423650518059731,-10.382360458374
+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,0.891436994075775,425.716796875,1.48775994777679,2.0,0.635669529438019,228.333877563477,-278.121215820312,0.0395911335945129,-26.0750255584717,119.022178649902,51.8456153869629,9.02938556671143,249.228530883789,303.571868896484,0.244399026036263,20.8946590423584,18.9072380065918,581.693054199219,109.043678283691,14.1244487762451,29.7335510253906,-0.582376658916473,-132.820236206055,0.108563013374805,0.193092212080956,0.518266439437866,-0.0546002462506294,-12.4524526596069
+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%2C1-5H3,0.969839692115784,946.343566894531,0.294638067483902,3.0,1.70856761932373,323.645324707031,-827.403991699219,0.0244935713708401,-38.1668357849121,636.328918457031,29.4296379089355,23.3211460113525,652.127868652344,1667.17443847656,0.121911883354187,328.482543945312,23.9001693725586,2494.57836914062,315.804443359375,66.9135894775391,113.044410705566,-0.847947061061859,-807.358642578125,0.0301603265106678,0.104098469018936,0.0624944157898426,-0.0391144528985023,-37.2421722412109
+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%29,0.534964382648468,284.248962402344,0.0504400841891766,8.0,1.67134320735931,196.584487915039,-521.505310058594,0.0682084336876869,-61.0761566162109,177.87060546875,247.092895507812,19.2568893432617,334.757385253906,888.054626464844,0.148254826664925,138.172897338867,36.2419967651367,1409.55993652344,104.453567504883,20.2941055297852,32.9958953857422,-0.981487393379211,-277.097625732422,0.465035617351532,0.0891048386693001,2.27150559425354,-0.114947006106377,-32.452320098877
+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%2C1-2H3,1.0,509.156219482422,0.0,0.0,0.361995875835419,376.377349853516,-522.455383300781,0.0142623083665967,-58.7728233337402,67.6051788330078,0.0,3.69736170768738,132.778854370117,184.312438964844,0.124163895845413,-243.598510742188,7.26174306869507,706.767883300781,191.634872436523,12.105655670166,40.3743438720703,-1.02612006664276,-266.011413574219,0.0,0.163230746984482,6.56985950469971,-0.115431807935238,-29.9245491027832
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,1.0,509.049652099609,2.11477661132812,1.0,0.491098344326019,131.581161499023,-87.1448287963867,0.0300099831074476,-12.9056224822998,192.15022277832,0.0,7.77653360366821,377.468505859375,249.993453979492,0.154963120818138,245.887344360352,15.2765712738037,337.138275146484,66.9813461303711,10.3636560440063,15.3763437271118,-0.171191215515137,-44.3610458374023,0.0,0.0855061486363411,7.34418535232544,-0.0253523830324411,-6.56960248947144
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.943980038166046,318.647644042969,0.454635232686996,0.0,0.364808857440948,92.5830535888672,-46.539722442627,0.0322242379188538,-12.2160005569458,82.6930236816406,18.9099655151367,3.67179536819458,244.974548339844,123.144004821777,0.546015024185181,152.391494750977,10.8775367736816,169.683731079102,31.2521152496338,10.9596557617188,16.1783447265625,-0.137871935963631,-15.7098379135132,0.0560199655592442,0.141729697585106,10.3251256942749,-0.0361893773078918,-4.12360382080078
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,1.0,509.918640136719,0.173209428787231,1.0,0.657114028930664,87.0670471191406,-68.9933929443359,0.0248097945004702,-9.91717910766602,215.619918823242,0.0,6.45096921920776,422.851593017578,335.07470703125,0.205598652362823,335.784545898438,12.6509771347046,404.068084716797,44.3971099853516,27.8549671173096,40.1250305175781,-0.135302737355232,-35.1810150146484,0.0,0.0567370988428593,3.14879775047302,-0.0194485522806644,-5.0569543838501
+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%2C4-5H2,0.689445912837982,373.332122802734,0.622772097587585,7.0,1.60934793949127,174.925567626953,-415.854217529297,0.0483014658093452,-39.532341003418,198.496292114258,168.16374206543,14.1628475189209,366.570281982422,871.455261230469,0.160570204257965,191.644729614258,26.1550445556641,1287.30944824219,94.7214660644531,28.2301406860352,44.731861114502,-0.767973065376282,-225.183334350586,0.310554087162018,0.0888064578175545,0.905425667762756,-0.073005810379982,-21.4065990447998
+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%29,0.765653312206268,411.273712158203,1.08291244506836,4.0,1.06068336963654,213.641418457031,-376.252014160156,0.0511392243206501,-36.7702102661133,173.77604675293,125.880256652832,14.7554235458374,323.512542724609,569.750244140625,0.223942279815674,109.871124267578,27.4696350097656,946.002258300781,114.758331298828,10.3912420272827,22.168758392334,-0.700454711914062,-202.105255126953,0.234346702694893,0.168795615434647,4.73219537734985,-0.0684537589550018,-19.7512626647949
+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%2C1-2H3,0.944275677204132,491.396331787109,0.0751163735985756,3.0,0.798476696014404,167.232376098633,-196.76188659668,0.0296719670295715,-20.6679553985596,183.784042358398,28.9986419677734,8.03549289703369,353.16259765625,415.523254394531,0.233412593603134,185.930221557617,15.4411430358887,612.28515625,87.0268859863281,23.1405181884766,39.1194801330566,-0.378101050853729,-102.393898010254,0.0557242929935455,0.199045017361641,6.68056201934814,-0.039715901017189,-10.755500793457
+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,,,,,,,,,,,,,,,,20.7040691375732,36.6379318237305,,,,,,,
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.920279026031494,435.189117431641,2.45804333686829,2.0,0.543010950088501,246.707901000977,-280.088531494141,0.0434709340333939,-30.8426532745361,106.958023071289,37.6991119384766,9.72111320495605,226.18034362793,256.783477783203,0.264956295490265,-20.5275592803955,20.5568943023682,536.872009277344,116.665260314941,10.4520702362061,34.3479309082031,-0.592293262481689,-132.450561523438,0.0797209739685059,0.10936301201582,4.99430847167969,-0.06522186845541,-14.5851278305054
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,1.0,353.032684326172,4.80428743362427,0.0,0.271291136741638,168.745697021484,-87.6977615356445,0.0270095504820347,-13.4510231018066,65.0593338012695,0.0,3.36625647544861,184.287002563477,95.774642944336,0.243821561336517,15.5413112640381,9.5352544784546,183.472396850586,59.5727462768555,8.90844917297363,19.6915512084961,-0.248412579298019,-30.9601764678955,0.0,0.243258088827133,7.72146224975586,-0.038101352751255,-4.74865102767944
+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%2918,0.85189151763916,477.717407226562,0.153629675507545,4.0,0.942826986312866,194.729339599609,-281.266357421875,0.0282899290323257,-27.2369403839111,205.267028808594,83.0551834106445,8.89621829986572,366.043243408203,528.711547851562,0.216043516993523,171.313903808594,15.8642168045044,809.977905273438,109.198883056641,21.0528984069824,33.6631011962891,-0.501569330692291,-157.726470947266,0.148108497262001,0.203545659780502,1.13824474811554,-0.0485703833401203,-15.2737293243408
+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%29,0.705692708492279,322.430603027344,0.660106062889099,5.0,1.06142520904541,143.606582641602,-222.297134399414,0.0387043170630932,-32.0296096801758,143.143310546875,134.468826293945,8.07979965209961,313.292846679688,484.964569091797,0.213853999972343,169.686264038086,17.6839790344238,707.261657714844,65.6137619018555,20.5208988189697,35.0611038208008,-0.486534059047699,-101.567428588867,0.294307291507721,0.174916356801987,4.77481031417847,-0.0701021030545235,-14.6343107223511
+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,,,,,,,,,,,,,,,,12.0112419128418,26.0267581939697,,,,,,,
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.71160900592804,326.882049560547,1.41923952102661,5.0,0.783164143562317,240.051284790039,-393.783874511719,0.0559378191828728,-42.99462890625,100.739128112793,132.474212646484,11.803337097168,219.304992675781,359.751373291016,0.211434304714203,-20.7462844848633,25.6953868865967,753.535217285156,110.269058227539,13.9892416000366,26.490758895874,-0.857251584529877,-180.887100219727,0.28839099407196,0.209901332855225,7.44848299026489,-0.093597561120987,-19.7498512268066
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.983329176902771,333.553039550781,0.194319427013397,1.0,0.378265589475632,144.704238891602,-95.458869934082,0.0262573920190334,-24.6169452667236,65.977180480957,5.65486669540405,3.02122807502747,194.503662109375,128.310684204102,0.458673775196075,49.7994155883789,8.9067153930664,223.769546508789,49.0848236083984,14.8452768325806,21.5947227478027,-0.281417012214661,-32.3804054260254,0.0166707988828421,0.0936203524470329,2.59373903274536,-0.0725718513131142,-8.35026264190674
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.683019042015076,223.975723266602,7.78171920776367,3.0,0.756049811840057,97.7365341186523,-105.26912689209,0.0587652549147606,-27.7503852844238,75.4818572998047,103.944450378418,6.31912469863892,230.183639526367,247.92399597168,0.366119414567947,132.447113037109,19.2703132629395,353.193115234375,32.0497817993164,12.55006980896,18.3139305114746,-0.321020603179932,-34.5198707580566,0.316980957984924,0.194774657487869,7.60103893280029,-0.0846254304051399,-9.0999116897583
+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%29,0.869564712047577,574.913879394531,0.0,6.0,1.53015875816345,143.097244262695,-279.443176269531,0.0310977343469858,-26.5162162780762,342.51220703125,86.2374877929688,13.5934772491455,518.054138183594,1011.66656494141,0.166259571909904,374.956878662109,20.5603103637695,1291.10974121094,94.6089324951172,36.6909332275391,44.5110664367676,-0.422661423683167,-184.754241943359,0.130435317754745,0.140999615192413,0.677088379859924,-0.0401061214506626,-17.5312328338623
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.749786734580994,292.154083251953,2.48042464256287,3.0,0.807295322418213,137.057998657227,-170.683731079102,0.0513610169291496,-30.8837909698486,98.4221954345703,97.4954986572266,7.79797792434692,252.591583251953,314.562286376953,0.315609008073807,115.533584594727,20.0127983093262,485.246002197266,53.4045867919922,14.7364835739136,23.167516708374,-0.438044220209122,-66.5068435668945,0.250213295221329,0.168862283229828,7.84668684005737,-0.0792604237794876,-12.0338563919067
+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%2C1-3H3,0.971672177314758,562.707702636719,2.579922914505,2.0,0.532001614570618,221.796142578125,-191.239181518555,0.0342146903276443,-22.1599311828613,206.926559448242,16.4050045013428,11.4746332168579,357.316558837891,308.088897705078,0.293639183044434,135.520416259766,19.8141613006592,499.328063964844,128.444961547852,13.118483543396,20.7615165710449,-0.330227911472321,-110.749038696289,0.028327826410532,0.163795292377472,2.94910001754761,-0.0382653176784515,-12.8330984115601
+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,,,,,,,,,,,,,,,,9.88482761383057,34.1111717224121,,,,,,,
+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%2C17H2,0.853158354759216,420.0205078125,0.84326708316803,3.0,0.565217971801758,280.750061035156,-369.265014648438,0.0336739085614681,-38.3325996398926,104.154815673828,72.2919769287109,8.1615982055664,211.562408447266,278.263854980469,0.228440493345261,-69.1876525878906,16.5780849456787,647.528869628906,138.216751098633,11.4884490966797,38.1115493774414,-0.75006228685379,-181.79377746582,0.146841645240784,0.148967191576958,4.0234203338623,-0.077862337231636,-18.8716163635254
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.693039417266846,214.304824829102,9.56147384643555,2.0,0.489431798458099,136.731994628906,-119.968139648438,0.0654368549585342,-27.1965293884277,53.3389434814453,94.9197540283203,6.25706100463867,172.492584228516,151.344345092773,0.39274725317955,35.7605857849121,20.2346820831299,271.312469482422,42.280891418457,9.29282760620117,15.6091718673706,-0.387964427471161,-37.097095489502,0.306960582733154,0.250124216079712,14.5852346420288,-0.087950736284256,-8.40983581542969
+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%29,0.551247358322144,300.213104248047,0.141590386629105,8.0,1.55297935009003,246.854843139648,-701.190002441406,0.0651542022824287,-64.9827194213867,162.157806396484,244.393768310547,19.3245182037354,297.752044677734,845.763244628906,0.138348758220673,50.8971977233887,35.4834289550781,1546.95324707031,134.438842773438,22.7653121948242,37.6026878356934,-1.28751587867737,-381.872894287109,0.448752641677856,0.083375409245491,3.65239453315735,-0.119320422410965,-35.3900375366211
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.847785115242004,328.497009277344,12.3466272354126,1.0,0.377149969339371,135.557189941406,-78.6358184814453,0.0481030382215977,-21.2478523254395,97.6129608154297,58.9797286987305,7.2221040725708,251.919540405273,146.136840820312,0.513765335083008,116.362342834473,18.6388072967529,224.772659301758,52.5252571105957,9.70365619659424,16.6963443756104,-0.202943339943886,-30.4695510864258,0.152214884757996,0.245679840445518,30.3017425537109,-0.0548364594578743,-8.23304843902588
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.896556854248047,342.574920654297,4.77777242660522,1.0,0.560109078884125,137.851043701172,-120.788787841797,0.0498763062059879,-16.2184371948242,93.3278884887695,39.5256767272949,7.28198385238647,244.249542236328,214.018005371094,0.425906836986542,106.398483276367,19.0577659606934,334.806793212891,52.672966003418,10.9320697784424,25.0699291229248,-0.316117793321609,-46.1534652709961,0.103443123400211,0.242122560739517,8.42989349365234,-0.0424454659223557,-6.19707441329956
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,1.0,306.71142578125,2.6424560546875,1.0,0.26244729757309,74.4966812133789,-25.8237438201904,0.0246421173214912,-7.64347362518311,71.2229156494141,0.0,2.31813073158264,232.214752197266,80.4955825805664,0.479591101408005,157.718063354492,7.55801868438721,106.319328308105,22.8489856719971,10.3636560440063,13.6163444519043,-0.0841955691576004,-7.92043733596802,0.0,0.128855422139168,1.94926714897156,-0.0249207317829132,-2.34434056282043
+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%29,0.930951476097107,690.291015625,0.179711759090424,2.0,0.883367240428925,270.895233154297,-377.0517578125,0.0196145195513964,-23.177677154541,348.941040039062,51.1987571716309,10.7842025756836,470.594543457031,655.0078125,0.237873703241348,199.699310302734,14.543966293335,1032.0595703125,200.866058349609,19.0188980102539,38.9811019897461,-0.508505642414093,-279.580017089844,0.0690485015511513,0.190481677651405,5.79886341094971,-0.0312582552433014,-17.1860103607178
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.86435604095459,382.509765625,3.90841221809387,1.0,0.595066130161285,156.354736328125,-143.874221801758,0.0488980114459991,-22.6154937744141,126.646438598633,60.027515411377,9.5761489868164,286.182525634766,263.338928222656,0.335337489843369,129.82780456543,21.6391925811768,407.213134765625,69.1927947998047,11.0948629379272,29.023136138916,-0.325112104415894,-63.6697044372559,0.135643973946571,0.134866386651993,7.47767400741577,-0.0511041544377804,-10.0081987380981
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,1.0,293.520324707031,1.29498624801636,1.0,0.252124011516571,98.6008682250977,-37.4350051879883,0.0252343378961086,-11.5242652893066,57.2128257751465,0.0,2.17404365539551,194.919464111328,74.0035171508789,0.405615746974945,96.3185958862305,7.4067907333374,111.438522338867,28.9413585662842,8.47524166107178,11.3247575759888,-0.127538040280342,-10.9879350662231,0.0,0.281850904226303,3.93035578727722,-0.0392622388899326,-3.3826060295105
+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%2C1-4H3,0.906057357788086,624.522094726562,5.00848245620728,3.0,1.14934861660004,215.561340332031,-360.495178222656,0.038248036056757,-31.2904472351074,326.518218994141,64.7522659301758,18.1716079711914,473.713012695312,792.216552734375,0.204955026507378,258.151672363281,26.3633899688721,1152.71166992188,148.580902099609,35.6897621154785,50.0242385864258,-0.523006856441498,-248.480072021484,0.0939426645636559,0.182491928339005,2.27054882049561,-0.0453962162137032,-21.5677032470703
+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%2C1-3H3,0.972850322723389,662.768371582031,0.0,3.0,0.95236223936081,225.962875366211,-321.999969482422,0.0334619209170341,-11.9765338897705,310.180816650391,18.4961261749268,15.5303897857666,455.301605224609,648.810607910156,0.254213362932205,229.338714599609,22.7964172363281,970.810546875,153.940490722656,29.2665538787842,47.5914459228516,-0.472650468349457,-219.367156982422,0.0271497014909983,0.0930694490671158,0.0,-0.0175798591226339,-8.15918731689453
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.745532095432281,303.664947509766,0.34859699010849,4.0,0.702989459037781,158.553283691406,-182.503936767578,0.0350834168493748,-30.4968910217285,101.323112487793,103.648109436035,5.82047700881958,248.759780883789,286.336791992188,0.290560126304626,90.2064971923828,14.2899341583252,468.840728759766,64.5808258056641,15.9212770462036,23.6007232666016,-0.448067963123322,-74.3362426757812,0.254467934370041,0.205271109938622,7.27356910705566,-0.0748733431100845,-12.4217824935913
+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%2B1,0.667122960090637,343.020263671875,5.02197504043579,4.0,1.22484743595123,185.786911010742,-356.302612304688,0.0713064596056938,-36.7389183044434,168.851867675781,171.158218383789,18.8519649505615,328.391571044922,629.790161132812,0.190218016505241,142.60466003418,36.6642456054688,986.0927734375,95.5276260375977,18.3141040802002,35.0678939819336,-0.692955136299133,-183.203125,0.332877039909363,0.114248722791672,3.01737666130066,-0.0714516788721085,-18.89035987854
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,1.0,285.765869140625,11.1642713546753,0.0,0.0493191219866276,178.777572631836,-23.5506210327148,0.0246595609933138,-11.7753105163574,30.5736083984375,0.0,2.01375246047974,106.988311767578,14.0937213897705,0.5,-71.7892532348633,7.04686069488525,37.644344329834,51.0885276794434,0.839999973773956,7.88000011444092,-0.0824122950434685,-6.72996425628662,0.0,0.5,42.0889625549316,-0.0412061475217342,-3.36498212814331
+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%2B1,0.913653254508972,1055.45983886719,0.0182728357613087,7.0,1.77147924900055,524.371337890625,-1701.05419921875,0.0361823551356792,-56.7220458984375,728.748168945312,99.7485122680664,48.2855796813965,630.837036132812,2046.42749023438,0.113147720694542,106.465690612793,41.7981567382812,3747.48168945312,605.758117675781,57.3606605529785,102.603340148926,-1.47250854969025,-1965.07189941406,0.0863467752933502,0.0908816307783127,0.13996396958828,-0.0491011403501034,-65.5257797241211
+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%29,0.71708220243454,661.8681640625,0.13394233584404,12.0,0.99862790107727,629.330078125,-1975.25256347656,0.0345266759395599,-112.834770202637,271.059509277344,261.133605957031,29.4143905639648,293.671691894531,921.7353515625,0.0908154621720314,-335.658386230469,31.8681831359863,2896.98779296875,580.872802734375,36.3508987426758,63.4551010131836,-2.14003109931946,-1823.16162109375,0.282917767763138,0.0951677933335304,9.4969720840454,-0.122247621417046,-104.146690368652
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.8364138007164,416.050354003906,5.4329047203064,4.0,0.862281918525696,181.650436401367,-246.739044189453,0.0441764742136002,-36.4518623352051,157.071441650391,81.3713150024414,10.9305095672607,315.771209716797,428.917694091797,0.222961068153381,134.120788574219,21.9743347167969,675.65673828125,90.3568649291992,30.232105255127,34.115894317627,-0.496035993099213,-122.733345031738,0.1635861992836,0.242115512490273,3.94949984550476,-0.0732816159725189,-18.1319465637207
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.885973989963531,386.795196533203,0.9182870388031,0.0,0.617459833621979,161.989837646484,-159.029449462891,0.0415020473301411,-24.1955699920654,119.877914428711,49.7810554504395,7.91024208068848,274.58642578125,269.568298339844,0.321401596069336,112.596580505371,18.1188087463379,428.597747802734,70.7209243774414,14.7640695571899,25.8719291687012,-0.364264994859695,-69.4284820556641,0.11402602493763,0.162219822406769,7.99985551834106,-0.0554211735725403,-10.56321144104
+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%2C3-6H2,0.765653312206268,411.273712158203,1.08291244506836,5.0,1.06068336963654,213.641418457031,-376.252014160156,0.0511392243206501,-36.7702102661133,173.77604675293,125.880256652832,14.7554235458374,323.512542724609,569.750244140625,0.223942279815674,109.871124267578,27.4696350097656,946.002258300781,114.758331298828,21.2084846496582,34.0115165710449,-0.700454711914062,-202.105255126953,0.234346702694893,0.168795615434647,4.73219537734985,-0.0684537589550018,-19.7512626647949
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.90995442867279,297.333465576172,3.35546779632568,1.0,0.409056901931763,102.981376647949,-61.5112991333008,0.0412234477698803,-12.7452573776245,73.1199417114258,29.4229793548584,4.40141773223877,223.775054931641,133.661972045898,0.505981922149658,120.793678283691,13.4700269699097,195.173278808594,33.6498260498047,9.17886257171631,19.4211368560791,-0.188248157501221,-20.0992126464844,0.0900456011295319,0.207780539989471,14.8874959945679,-0.0390053726732731,-4.16459465026855
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.865093231201172,306.279296875,4.42038631439209,2.0,0.419799655675888,139.303359985352,-96.4158248901367,0.0316222831606865,-26.701000213623,76.0264739990234,47.7626647949219,3.9637176990509,214.738586425781,148.626693725586,0.564998209476471,75.4352264404297,11.1956157684326,245.042510986328,49.3192367553711,10.3636560440063,16.1783447265625,-0.272328794002533,-34.1352462768555,0.134906783699989,0.303674966096878,18.761531829834,-0.0754176154732704,-9.45327472686768
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.705200433731079,265.070465087891,0.260763019323349,4.0,1.04113876819611,114.736610412598,-171.941619873047,0.0531405508518219,-29.9236965179443,98.1583251953125,110.809143066406,7.50798797607422,261.143005371094,391.342834472656,0.262275755405426,146.406387329102,19.9744491577148,563.284484863281,43.1271514892578,16.9228973388672,25.3031024932861,-0.45743802189827,-64.6293487548828,0.294799566268921,0.140327051281929,6.78960800170898,-0.079609788954258,-11.2477073669434
+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%29,0.833914697170258,477.614807128906,8.01923561096191,2.0,0.631391584873199,221.850311279297,-228.63703918457,0.044154979288578,-25.9460582733154,200.966888427734,95.1233978271484,14.4841146469116,350.887878417969,361.6220703125,0.337852209806442,129.037582397461,25.2892417907715,590.259094238281,127.062141418457,15.5316905975342,36.9703102111816,-0.399199932813644,-130.949172973633,0.166085302829742,0.21260978281498,12.200249671936,-0.0453017763793468,-14.8602981567383
+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%2C1H3,0.903673708438873,813.220031738281,1.88123118877411,4.0,1.09197580814362,361.577087402344,-660.0302734375,0.0316931791603565,-35.4352951049805,484.443206787109,86.6844329833984,25.6660270690918,538.327392578125,982.673889160156,0.170793071389198,176.750274658203,28.5208358764648,1642.70422363281,325.384857177734,27.6121406555176,49.9838600158691,-0.733444809913635,-593.964233398438,0.0963262617588043,0.161237567663193,1.05062246322632,-0.0393767282366753,-31.8883800506592
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.0,329.796234130859,2.75489544868469,0.0,0.320830166339874,90.0374908447266,-39.7346878051758,0.0321821495890617,-5.38462972640991,79.0715408325195,0.0,3.50030946731567,239.758758544922,105.808586120605,0.139904662966728,149.721267700195,10.6135520935059,145.543273925781,29.6940269470215,10.9320697784424,20.7479305267334,-0.120482534170151,-13.1043510437012,0.0,0.140554934740067,4.71219968795776,-0.016327140852809,-1.77583074569702
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.555730998516083,158.2119140625,8.27170276641846,2.0,0.211803808808327,214.468292236328,-184.157989501953,0.0529550202190876,-40.5461883544922,19.9919605255127,126.479614257812,4.29196548461914,70.2232360839844,60.2987480163574,0.382776528596878,-144.245056152344,15.0758457183838,244.456726074219,61.0573043823242,3.98441410064697,10.8175859451294,-0.646868526935577,-52.4282188415527,0.444268971681595,0.354477733373642,13.026743888855,-0.14242148399353,-11.5431566238403
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,1.0,256.701690673828,4.86492729187012,0.0,0.221647158265114,87.4901504516602,-29.4184684753418,0.036975834518671,-7.61072158813477,43.4368896484375,0.0,2.4365508556366,169.211547851562,56.8971977233887,0.293559193611145,81.7213973999023,9.49175930023193,86.3156661987305,22.458869934082,6.559241771698,11.0407581329346,-0.114601768553257,-7.55177068710327,0.0,0.181896656751633,6.96095895767212,-0.0296481158584356,-1.9536851644516
+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%2C2-3H3,0.887586414813995,642.796447753906,0.534163534641266,3.0,1.06240117549896,230.38298034668,-358.946228027344,0.0300920493900776,-37.7500495910645,357.631042480469,81.4107284545898,15.7825593948364,493.824188232422,769.398559570312,0.189779549837112,263.441223144531,21.7928791046143,1128.3447265625,166.845016479492,34.4417953491211,59.7962036132812,-0.495640248060226,-259.951446533203,0.112413585186005,0.166522175073624,0.805301189422607,-0.0521260350942612,-27.3388557434082
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.93557220697403,492.069305419922,3.69475102424622,1.0,0.58519458770752,222.270645141602,-225.272552490234,0.0438387431204319,-23.9200401306152,159.724670410156,33.8861503601074,12.1270732879639,303.684814453125,307.786254882812,0.305756390094757,81.4141616821289,23.0572242736816,533.058837890625,116.904457092285,12.6080703735352,31.869930267334,-0.428311109542847,-118.483322143555,0.0644278004765511,0.122446238994598,4.3363823890686,-0.0454792156815529,-12.5808753967285
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.899202466011047,287.282836914062,7.86563682556152,0.0,0.138414978981018,262.152191162109,-202.197616577148,0.0402725525200367,-39.5254707336426,18.3174457550049,32.2034187316895,4.11067867279053,57.3340644836426,44.2216835021973,0.216338753700256,-204.818130493164,12.8665266036987,246.419311523438,83.7540283203125,5.54220676422119,10.2177934646606,-0.632883608341217,-64.599365234375,0.100797511637211,0.557038903236389,8.29987907409668,-0.123715706169605,-12.6278448104858
+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%29,0.85678368806839,481.889739990234,0.0,2.0,0.677394330501556,299.039916992188,-432.544372558594,0.0420686192810535,-36.4028778076172,148.147079467773,80.5506591796875,13.3079538345337,263.400482177734,380.993927001953,0.186718568205833,-35.6394309997559,23.6610908508301,813.538269042969,168.192138671875,16.1590690612793,36.6409301757812,-0.769049227237701,-243.280426025391,0.143216341733932,0.322192192077637,8.39638423919678,-0.0647230818867683,-20.4744491577148
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,1.0,243.662460327148,3.37390065193176,0.0,0.147926777601242,107.820983886719,-28.6092376708984,0.0262841023504734,-14.3046188354492,33.0994720458984,0.0,1.56052386760712,135.841491699219,36.0442047119141,0.5,28.0205020904541,6.40444898605347,64.6534423828125,26.2719268798828,4.53562116622925,6.46437883377075,-0.117413401603699,-6.97099781036377,0.0,0.333176523447037,26.3144702911377,-0.0587067008018494,-3.48549890518188
+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%2C1-3H3,0.769200086593628,581.049011230469,1.78932046890259,2.0,2.11566710472107,157.755355834961,-421.858093261719,0.0523544102907181,-46.2238311767578,451.452392578125,174.344833374023,29.8744659423828,597.638427734375,1598.16198730469,0.134424090385437,439.883087158203,39.5481986999512,2020.02001953125,119.167427062988,29.9453125,52.2846870422363,-0.558461129665375,-318.668975830078,0.230799928307533,0.0814542099833488,4.37185621261597,-0.061191700398922,-34.9171981811523
+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%2C7H2,0.884350419044495,432.416839599609,3.5690290927887,2.0,0.633019030094147,195.249526977539,-205.758331298828,0.0494238883256912,-24.9166412353516,143.616973876953,56.5486679077148,11.8166217803955,293.715972900391,309.524475097656,0.286995559930801,98.4664459228516,24.166576385498,515.282775878906,95.4702835083008,14.078483581543,34.2215156555176,-0.420803368091583,-100.60871887207,0.115649610757828,0.117761731147766,5.61260414123535,-0.0509578734636307,-12.1833782196045
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.808773159980774,297.069793701172,4.6940279006958,1.0,0.533676326274872,167.602111816406,-164.511322021484,0.0511142760515213,-29.145092010498,73.3542327880859,70.2393798828125,6.8961353302002,199.707046508789,196.024200439453,0.365456938743591,32.1049346923828,18.7747421264648,360.535522460938,61.5617942810059,7.15524196624756,19.1667575836182,-0.447882443666458,-60.4265174865723,0.191226854920387,0.221953719854355,10.4598379135132,-0.0793475732207298,-10.7052593231201
+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%29,0.569767832756042,435.210479736328,1.52999007701874,9.0,1.10003852844238,417.448120117188,-1012.61944580078,0.0473739355802536,-86.4848251342773,264.586090087891,328.627807617188,27.6402740478516,346.390167236328,840.251525878906,0.135082826018333,-71.0579528808594,36.1860275268555,1852.87097167969,318.862854003906,26.3368988037109,52.3251037597656,-1.32569873332977,-773.4775390625,0.430232167243958,0.121322743594646,14.7725019454956,-0.113223999738693,-66.0604248046875
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.0,380.433898925781,0.785314083099365,3.0,0.511084854602814,90.1377563476562,-60.3722991943359,0.037966400384903,-6.65527534484863,110.438499450684,0.0,5.49487543106079,290.296142578125,194.434020996094,0.279443323612213,200.158401489258,14.4437055587769,254.80632019043,34.2914581298828,14.0052766799927,24.7147235870361,-0.158693268895149,-22.9676704406738,0.0,0.130058914422989,2.0658016204834,-0.0174939073622227,-2.5318922996521
+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,,,,,,,,,,,,,,,,15.9924840927124,40.0155143737793,,,,,,,
+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%2920,0.930314421653748,662.022033691406,0.23650985956192,1.0,0.313959151506424,588.458129882812,-1067.54626464844,0.0315180346369743,-96.1887969970703,87.636978149414,49.5890159606934,15.9604272842407,123.15291595459,223.416809082031,0.161628842353821,-465.305236816406,22.4285831451416,1290.96313476562,418.753356933594,5.15799999237061,40.2019996643066,-1.50018227100372,-759.677795410156,0.0696855634450912,0.125341817736626,7.71003532409668,-0.135170459747314,-68.4490127563477
+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%2C1H3,0.929588258266449,697.708312988281,0.941262483596802,3.0,0.680603265762329,393.388458251953,-562.634765625,0.029423737898469,-40.3816070556641,268.074523925781,52.8479537963867,16.5754108428955,357.167785644531,510.831024169922,0.200345665216446,-36.2206497192383,22.0841693878174,1073.4658203125,295.260162353516,17.0856914520264,44.2943077087402,-0.749623715877533,-422.289031982422,0.0704117193818092,0.143894895911217,9.27733325958252,-0.053802240639925,-30.3086681365967
+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%29,0.866996705532074,569.454772949219,0.214427903294563,2.0,0.853525996208191,255.456787109375,-356.817291259766,0.0249726288020611,-30.198314666748,263.616058349609,87.3583068847656,10.7732772827148,401.356292724609,560.607055664062,0.247099101543427,145.899520874023,16.4023494720459,917.42431640625,167.787353515625,26.9245548248291,43.4754447937012,-0.54325544834137,-234.362258911133,0.133003294467926,0.189398601651192,0.38000351190567,-0.0459770299494267,-19.8346481323242
+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%2C15H2,0.788300216197968,347.650970458984,0.862616956233978,3.0,0.713165521621704,184.37483215332,-225.954940795898,0.0455745160579681,-31.7137222290039,113.181045532227,93.362434387207,8.86391639709473,256.638580322266,314.515563964844,0.246772617101669,72.2637405395508,20.0989723205566,540.470520019531,81.311767578125,11.0948629379272,33.3451385498047,-0.512353897094727,-99.649154663086,0.211699768900871,0.158551320433617,5.16758584976196,-0.0719110146164894,-13.9861764907837
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,1.0,416.897277832031,2.09454011917114,0.0,0.286078661680222,143.46875,-62.5789108276367,0.022965369746089,-6.43054294586182,113.991600036621,0.0,3.99145770072937,273.428527832031,119.265411376953,0.134284555912018,129.959762573242,9.57419967651367,181.844314575195,59.8117294311523,13.118483543396,23.841516494751,-0.150106310844421,-26.0889778137207,0.0,0.142807096242905,1.56253528594971,-0.0154247656464577,-2.68087577819824
+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%29,0.79143089056015,318.578704833984,0.317867696285248,4.0,0.856550455093384,156.816284179688,-220.0439453125,0.0375294871628284,-33.9902496337891,98.9104461669922,83.9563827514648,6.08107137680054,245.718811035156,344.791625976562,0.278909027576447,88.9025421142578,15.1069355010986,564.835571289062,63.1240577697754,16.4764842987061,26.4475154876709,-0.546645402908325,-88.5754165649414,0.208569094538689,0.168458580970764,5.69513988494873,-0.0844404622912407,-13.6822690963745
+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%2C5-6H2,0.480263620615005,251.254333496094,1.73440968990326,1.0,1.42638468742371,207.045471191406,-488.756927490234,0.0714451223611832,-59.5864295959473,165.377807617188,271.904876708984,19.5542125701904,316.113739013672,746.226257324219,0.163337752223015,109.068252563477,37.3771705627441,1234.98315429688,108.317749023438,17.2208976745605,42.3071022033691,-0.93424129486084,-255.697692871094,0.519736349582672,0.0923461243510246,4.28419160842896,-0.113897316157818,-31.173189163208
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,1.0,311.869598388672,5.93048620223999,0.0,0.11175524443388,131.54768371582,-25.4258594512939,0.0178502630442381,-14.5228881835938,56.2369270324707,0.0,1.73616373538971,180.321914672852,34.8530654907227,0.74269026517868,48.7742385864258,5.56695413589478,60.278923034668,41.0257225036621,6.75603485107422,9.9039649963379,-0.0815272107720375,-7.92955255508423,0.0,0.234540984034538,63.1781158447266,-0.0465671792626381,-4.52924728393555
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.900989711284637,453.402862548828,0.895534336566925,2.0,0.881568431854248,162.904251098633,-212.354354858398,0.0302939806133509,-21.575984954834,171.260055541992,49.8246955871582,7.67158555984497,340.323303222656,443.629516601562,0.26088547706604,177.419052124023,15.2447652816772,655.98388671875,81.9779052734375,21.7128982543945,34.1031036376953,-0.421984761953354,-106.86255645752,0.0990102663636208,0.281941384077072,2.66727018356323,-0.0428752042353153,-10.857629776001
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.892882645130157,244.271362304688,6.10759115219116,1.0,0.31154876947403,71.0685577392578,-29.9116611480713,0.0397721491754055,-12.5798635482788,55.4012298583984,29.3047523498535,2.97670221328735,202.507553100586,85.232307434082,0.838823616504669,131.438995361328,10.8807096481323,115.143966674805,19.4426612854004,8.47524166107178,11.8427581787109,-0.109335787594318,-8.18311595916748,0.107117362320423,0.210752800107002,24.5815162658691,-0.045983050018549,-3.44155025482178
+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%29,0.640369355678558,331.424346923828,0.21414640545845,3.0,1.16466093063354,206.410659790039,-399.87841796875,0.0433796234428883,-50.0902290344238,161.031707763672,186.127517700195,11.6196622848511,311.141204833984,602.7724609375,0.180604815483093,104.73055267334,22.4512042999268,1002.65087890625,106.828216552734,20.8464832305908,35.9915161132812,-0.772634506225586,-206.957824707031,0.359630674123764,0.141862466931343,0.88831490278244,-0.0967830196022987,-25.9242916107178
+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%29,0.870525896549225,426.545715332031,4.84875679016113,5.0,1.01958978176117,150.782180786133,-222.074325561523,0.0545838922262192,-24.8646678924561,166.205337524414,63.4405364990234,13.1048564910889,339.204071044922,499.584991455078,0.212946712970734,188.421890258789,26.7453556060791,721.659301757812,73.8811950683594,17.7181053161621,34.8618965148926,-0.453225612640381,-108.813362121582,0.129474118351936,0.127654105424881,4.50315141677856,-0.0507456436753273,-12.1833457946777
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.875910639762878,248.227996826172,1.42558443546295,2.0,0.429638475179672,94.2784118652344,-60.6985855102539,0.0448986813426018,-15.9693803787231,53.5943183898926,35.166202545166,3.60591506958008,189.115798950195,121.757049560547,0.413182497024536,94.837387084961,12.7240257263184,182.455642700195,26.7179546356201,10.8192415237427,14.3807582855225,-0.214184284210205,-17.2016277313232,0.124089352786541,0.206047922372818,4.94070672988892,-0.0563504137098789,-4.52562999725342
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.651084184646606,238.571090698242,3.09384059906006,4.0,0.79978084564209,128.860794067383,-158.963836669922,0.0616318881511688,-31.5179958343506,87.0472030639648,127.850166320801,8.27497673034668,237.560455322266,293.056701660156,0.320731967687607,108.699661254883,22.5832347869873,452.020538330078,47.2173385620117,11.4568634033203,18.7471370697021,-0.433828085660934,-58.247730255127,0.348915785551071,0.189187541604042,3.83631467819214,-0.0860157385468483,-11.5488634109497
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,1.0,360.723785400391,0.979177057743073,0.0,0.107393316924572,295.450805664062,-175.349227905273,0.00743237975984812,-32.3663101196289,23.5455131530762,0.0,0.967113494873047,65.2729721069336,38.7393226623535,0.212180733680725,-230.177856445312,2.68103623390198,214.08854675293,106.576141357422,5.37962102890015,21.7003784179688,-0.486103862524033,-63.2526397705078,0.0,0.327744632959366,10.5871543884277,-0.089726023375988,-11.6752977371216
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.810716509819031,269.527648925781,1.7691707611084,1.0,0.469889461994171,175.365478515625,-174.39094543457,0.0459671840071678,-29.9657974243164,52.2257232666016,62.9284400939941,5.08061695098877,157.090591430664,156.21760559082,0.360040187835693,-18.2748889923096,15.2820692062378,330.608551025391,58.3013229370117,7.15524196624756,19.1667575836182,-0.524553298950195,-57.9773292541504,0.189283475279808,0.219104617834091,11.9556226730347,-0.0901346057653427,-9.96231174468994
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.678563237190247,167.367141723633,9.20286083221436,2.0,0.230339854955673,114.84171295166,-49.5003471374512,0.0355376936495304,-21.40749168396,32.5102462768555,79.2821502685547,2.16196656227112,131.807586669922,56.8131637573242,0.55928498506546,16.9658679962158,8.76534652709961,106.313507080078,28.3256282806396,5.55762100219727,9.62237930297852,-0.20069120824337,-12.2092256546021,0.321436762809753,0.537925243377686,34.7730331420898,-0.0867932438850403,-5.28014278411865
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.944974064826965,296.395233154297,0.464483082294464,2.0,0.485838383436203,81.2661285400391,-53.2891273498535,0.0367399714887142,-10.3114919662476,72.8895797729492,17.2591247558594,3.61444330215454,232.388229370117,152.385330200195,0.412310391664505,151.122085571289,11.5236511230469,205.674453735352,25.4894752502441,16.5120697021484,18.8079299926758,-0.169897615909576,-16.7143669128418,0.0550259351730347,0.20513291656971,6.7518105506897,-0.032875332981348,-3.23424434661865
+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%29,0.886135637760162,588.409606933594,3.36525774002075,4.0,1.02706694602966,277.707458496094,-490.263824462891,0.0445950888097286,-37.3302001953125,256.5166015625,75.60791015625,19.6628303527832,386.310028076172,681.990417480469,0.223086312413216,108.602577209473,29.6119174957275,1172.25427246094,184.402603149414,22.574104309082,44.3478965759277,-0.738329648971558,-325.543731689453,0.113864332437515,0.118845582008362,8.32275104522705,-0.0562187023460865,-24.7879066467285
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.898936986923218,536.801330566406,0.725660681724548,4.0,1.25555551052094,102.614547729492,-155.571716308594,0.0273438170552254,-16.8718090057373,295.313201904297,60.3498954772949,9.75052165985107,494.536712646484,749.756530761719,0.186916083097458,391.922149658203,16.3283958435059,905.328247070312,61.2764015197754,43.7025871276855,45.9614105224609,-0.26052314043045,-92.8998413085938,0.101062998175621,0.299379050731659,0.888967394828796,-0.0282538272440434,-10.0750217437744
+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%2C1H3,0.963939428329468,673.13818359375,2.48651003837585,2.0,0.779877424240112,204.054962158203,-224.837158203125,0.0338113643229008,-19.2777614593506,345.155151367188,25.1818294525146,16.4881381988525,494.265045166016,544.60400390625,0.231967225670815,290.210083007812,23.6111507415771,769.441162109375,142.495651245117,19.3361053466797,45.7838935852051,-0.321968674659729,-157.008285522461,0.0360605865716934,0.0757920667529106,5.84135913848877,-0.027605913579464,-13.46204662323
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.945772111415863,246.270462036133,8.5818042755127,0.0,0.164271369576454,196.619659423828,-131.883255004883,0.0340960621833801,-32.8575706481934,16.6054553985596,14.1204442977905,2.31182980537415,63.7712554931641,42.774772644043,0.251916706562042,-132.848403930664,8.87830543518066,174.658020019531,51.1979713439941,6.21541404724121,8.70458602905273,-0.506481826305389,-34.3412017822266,0.0542278699576855,0.607757329940796,9.45683860778809,-0.126185551285744,-8.55581188201904
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,1.0,330.851898193359,1.67778337001801,0.0,0.24435156583786,168.371170043945,-83.7750244140625,0.0315909199416637,-15.5432691574097,53.7570686340332,0.0,3.45803642272949,162.480743408203,80.8441848754883,0.254671931266785,-5.8904128074646,10.4519157409668,164.619201660156,55.7059211730957,6.72203493118286,16.5979652404785,-0.253210037946701,-27.7171268463135,0.0,0.254047274589539,11.5391521453857,-0.0469795353710651,-5.14252042770386
+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%2C1-3H3,0.679132223129272,358.117218017578,2.94069409370422,2.0,1.09283554553986,172.743591308594,-280.751983642578,0.0465667471289635,-42.0815925598145,186.971603393555,169.198654174805,12.9484443664551,354.572296142578,576.26953125,0.237814456224442,181.828704833984,24.5553855895996,857.021545410156,91.0904388427734,21.4309329986572,37.2950668334961,-0.532417058944702,-148.044967651367,0.320867747068405,0.134002491831779,5.43169403076172,-0.0798033848404884,-22.1902904510498
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.855478525161743,279.293151855469,9.26084804534912,2.0,0.38297164440155,182.978073120117,-159.43049621582,0.0496439747512341,-27.7079753875732,46.8486022949219,47.1827964782715,5.29137945175171,143.49787902832,125.031028747559,0.324997246265411,-39.4801979064941,16.2075634002686,284.461517333984,59.7379379272461,9.66203498840332,16.4179649353027,-0.48833766579628,-52.050220489502,0.144521504640579,0.216791942715645,11.8979454040527,-0.084869883954525,-9.04598712921143
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.925250709056854,289.060607910156,0.245303258299828,2.0,0.497168600559235,79.2900085449219,-52.8282279968262,0.035700935870409,-16.2946739196777,72.8307952880859,23.352668762207,3.48448443412781,233.123260498047,155.322067260742,0.5671706199646,153.833251953125,11.1534452438354,208.150299072266,24.7712516784668,12.2796564102173,16.1783447265625,-0.169097259640694,-16.5042381286621,0.0747492834925652,0.092858575284481,13.2449474334717,-0.0521574318408966,-5.0906720161438
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.927993953227997,305.367156982422,0.908579349517822,0.0,0.378108888864517,110.775733947754,-63.141242980957,0.036895327270031,-11.5794725418091,71.8294830322266,23.6944160461426,3.99508213996887,218.285842895508,124.421112060547,0.604933142662048,107.510108947754,12.1408348083496,187.562347412109,36.4520378112793,10.6616563796997,20.216344833374,-0.191882759332657,-20.7773571014404,0.0720060244202614,0.138233885169029,14.3335371017456,-0.0351893790066242,-3.81035947799683
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,1.0,374.079986572266,1.89031219482422,1.0,0.402959555387497,74.6508941650391,-37.5808792114258,0.0227888133376837,-8.6267786026001,112.010429382324,0.0,3.18897151947021,299.429077148438,150.739105224609,0.32366344332695,224.778198242188,8.5248384475708,188.31999206543,27.9254055023193,16.9228973388672,22.897102355957,-0.100462153553963,-14.0582551956177,0.0,0.0892886519432068,0.228784203529358,-0.0230613220483065,-3.22710537910461
+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%2C1-4H3,0.827267944812775,245.439025878906,6.79019737243652,2.0,0.35749813914299,98.6717987060547,-52.8527221679688,0.0536659732460976,-13.7249946594238,58.7481651306152,51.2472305297852,4.72382545471191,198.014450073242,106.064788818359,0.506360113620758,99.342658996582,15.9219560623169,158.917510986328,29.274564743042,5.23924207687378,7.96075820922852,-0.178143486380577,-15.6806764602661,0.172732070088387,0.261896342039108,11.0509309768677,-0.0462609715759754,-4.07201719284058
+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%2C6H2,1.0,480.291137695312,1.19965994358063,1.0,0.537481784820557,165.44612121582,-135.652603149414,0.0291093904525042,-21.0425109863281,151.217269897461,0.0,6.71494197845459,314.845001220703,258.147766113281,0.208086460828781,149.398895263672,13.9809827804565,393.800354003906,79.4623107910156,16.3544845581055,28.7455158233643,-0.282438278198242,-65.1527404785156,0.0,0.10408665984869,10.1750555038452,-0.0438119918107986,-10.1065320968628
+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,,,,,,,,,,,,,,,,13.5580348968506,26.821964263916,,,,,,,
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.886027991771698,251.507110595703,1.37178456783295,1.0,0.322112649679184,102.723663330078,-51.8534545898438,0.0385970212519169,-21.749137878418,51.4169387817383,32.3519897460938,3.10999298095703,181.135437011719,91.4346008300781,0.717675685882568,78.4117660522461,10.9561157226562,143.288055419922,29.1590461730957,7.80203485488892,9.83596515655518,-0.182673215866089,-14.7190742492676,0.113972008228302,0.29079881310463,23.2182369232178,-0.076619490981102,-6.17369079589844
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.783531785011292,281.827667236328,0.497641354799271,3.0,0.551538705825806,135.081680297852,-119.309722900391,0.0258344858884811,-28.5945510864258,80.788703918457,77.861213684082,3.34236454963684,224.607177734375,198.382339477539,0.337355077266693,89.5254974365234,9.29237651824951,317.692077636719,48.5873794555664,14.4660701751709,21.8339290618896,-0.331702560186386,-42.914379119873,0.216468244791031,0.164832636713982,10.9141082763672,-0.0794980153441429,-10.2851419448853
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.951904773712158,986.313293457031,0.561135411262512,4.0,1.60411274433136,259.090484619141,-554.185485839844,0.0208766367286444,-24.0217418670654,805.144775390625,49.8337173461914,22.4131698608398,777.056518554688,1662.09655761719,0.132349222898483,517.966003417969,21.6312656402588,2216.28198242188,268.455841064453,69.9395599365234,83.0844421386719,-0.534852147102356,-574.217590332031,0.0480952188372612,0.212210521101952,0.719908714294434,-0.0231837201863527,-24.8900566101074
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.925860524177551,470.898162841797,0.764523565769196,2.0,0.886813819408417,157.847381591797,-202.975204467773,0.033192802220583,-22.4077415466309,178.397872924805,37.7077674865723,8.58631324768066,350.758544921875,451.038757324219,0.242256984114647,192.911163330078,16.8820552825928,654.013977050781,80.282112121582,26.4624843597412,35.481517791748,-0.399081468582153,-103.234390258789,0.0741394609212875,0.23130239546299,2.35262846946716,-0.0440571792423725,-11.396710395813
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.846487641334534,304.929077148438,2.15777158737183,2.0,0.778539597988129,91.5912780761719,-95.6195449829102,0.0602238141000271,-18.5502586364746,96.770851135254,55.2995338439941,7.81492185592651,268.637329101562,280.452239990234,0.332431435585022,177.046051025391,21.6943416595459,376.07177734375,32.9937973022461,11.5280704498291,21.9899291992188,-0.265441298484802,-34.444896697998,0.153512328863144,0.118950508534908,5.27326965332031,-0.051495797932148,-6.68233394622803
+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%2C16-17H2,0.924652218818665,464.442718505859,3.18631529808044,2.0,0.622133433818817,243.169479370117,-293.255432128906,0.0418885685503483,-31.0980052947998,130.152954101562,37.8463745117188,10.568247795105,259.119598388672,312.490844726562,0.249430686235428,15.9501276016235,21.0401706695557,605.746276855469,122.141380310059,12.6384840011597,37.4415168762207,-0.583837985992432,-147.299011230469,0.075347788631916,0.102954588830471,4.73838949203491,-0.0619125626981258,-15.6201887130737
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.766296684741974,271.645538330078,0.80745404958725,3.0,0.681831419467926,108.280708312988,-106.298454284668,0.04641093313694,-23.0016307830811,87.279525756836,82.8457870483398,5.83218812942505,246.210601806641,241.703308105469,0.340709775686264,137.929901123047,16.4522743225098,348.001770019531,38.3845710754395,13.6432771682739,21.0387229919434,-0.299861937761307,-37.6818771362305,0.233703285455704,0.237734392285347,9.73213672637939,-0.0648863017559052,-8.1538782119751
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.874026417732239,376.578216552734,3.3906729221344,1.0,0.62456613779068,102.141136169434,-83.6165771484375,0.043225284665823,-19.6631278991699,141.627639770508,54.2762908935547,8.0241527557373,328.71337890625,269.097137451172,0.425884425640106,226.572250366211,18.6238098144531,352.713714599609,44.0079689025879,13.2812767028809,23.316722869873,-0.194071486592293,-36.0265808105469,0.125973582267761,0.151603564620018,15.1002378463745,-0.0456375144422054,-8.47194766998291
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.94144594669342,532.183410644531,0.088158406317234,2.0,0.844242811203003,185.801788330078,-233.664581298828,0.0290205646306276,-21.0233154296875,214.514282226562,33.0995979309082,9.27337265014648,379.481231689453,477.236114501953,0.26183408498764,193.679443359375,16.4048328399658,710.900695800781,105.03059387207,21.6081047058105,35.707893371582,-0.413358598947525,-132.086624145508,0.0585540309548378,0.233604103326797,1.47643411159515,-0.037190780043602,-11.8841228485107
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,1.0,559.731506347656,0.548240840435028,1.0,0.468405663967133,193.858764648438,-138.917602539062,0.0188796110451221,-14.477635383606,204.790512084961,0.0,5.91497039794922,365.872772216797,262.181427001953,0.227353751659393,172.01399230957,10.5675134658813,401.099029541016,108.508865356445,25.6685543060303,35.2714462280273,-0.248186126351357,-77.7565612792969,0.0,0.0627406388521194,0.0,-0.0258653201162815,-8.10358905792236
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.879307389259338,301.908508300781,3.33430361747742,2.0,0.485321700572968,143.266174316406,-119.316429138184,0.0548395365476608,-22.0592708587646,68.6977310180664,41.4395713806152,6.46491718292236,200.081878662109,166.63427734375,0.363095372915268,56.8157043457031,18.8290481567383,285.95068359375,49.1901664733887,6.75244903564453,19.607551574707,-0.347508668899536,-40.9670639038086,0.120692603290081,0.149083182215691,7.74248600006104,-0.0642475485801697,-7.57400798797607
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.628833949565887,210.440628051758,8.73246765136719,0.0,0.606096863746643,113.040023803711,-103.460456848145,0.0636179223656654,-24.8202629089355,74.1629791259766,124.211532592773,7.12470293045044,221.61213684082,202.831619262695,0.390879392623901,108.572105407715,21.2898769378662,306.292083740234,37.8290901184082,8.74565601348877,19.2583446502686,-0.309158176183701,-34.6232643127441,0.371166080236435,0.238082319498062,13.6030607223511,-0.0741673409938812,-8.30615425109863
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,,,3.0,,,,,,,,,,,,,,,,16.9592418670654,13.5567579269409,,,,,,,
+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%29,0.690371990203857,239.559173583984,8.26608753204346,1.0,0.53659063577652,130.091796875,-111.672546386719,0.0671865120530128,-27.2368488311768,75.2672119140625,107.440948486328,8.0898666381836,216.908325195312,186.197006225586,0.419312238693237,86.816520690918,23.3137283325195,297.869567871094,45.1418685913086,7.51724195480347,17.9247589111328,-0.321822792291641,-38.7503852844238,0.30962797999382,0.254016548395157,14.6283826828003,-0.0784923359751701,-9.451189994812
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.852147102355957,328.327911376953,6.72685194015503,2.0,0.602383434772491,114.8642578125,-98.5814819335938,0.0451793074607849,-21.2732162475586,104.195533752441,56.9669723510742,6.70696496963501,270.430633544922,232.095260620117,0.459469020366669,155.566360473633,17.407356262207,330.6767578125,44.2566108703613,12.55006980896,19.2719306945801,-0.255859822034836,-37.9829406738281,0.147852927446365,0.244436547160149,13.5300512313843,-0.0552128180861473,-8.19646072387695
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.860599756240845,409.96142578125,7.57921409606934,0.0,0.539281904697418,204.054977416992,-192.503143310547,0.0449541173875332,-26.1811237335205,129.720550537109,66.4057006835938,10.2012414932251,272.312133789062,256.896179199219,0.381714940071106,68.2571640014648,21.4146633148193,449.399322509766,97.205078125,12.4452772140503,33.1967239379883,-0.404106706380844,-91.702163696289,0.139400258660316,0.230868622660637,12.8166828155518,-0.0549599714577198,-12.4718265533447
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.736060559749603,306.723083496094,0.0261548198759556,4.0,0.83958637714386,190.300277709961,-294.065826416016,0.0354656092822552,-40.4962463378906,94.3465576171875,109.985931396484,6.15847492218018,226.408721923828,349.863220214844,0.250213623046875,36.1084442138672,14.7788381576538,643.929016113281,79.2998428344727,15.694483757019,23.9695167541504,-0.705686271190643,-122.539878845215,0.263939410448074,0.138611242175102,6.7338809967041,-0.097181111574173,-16.875150680542
+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%2C1H3,0.84554272890091,376.976837158203,4.02399730682373,3.0,0.78681606054306,127.566017150879,-140.600234985352,0.0423253886401653,-23.4286975860596,141.899337768555,68.8632354736328,8.41316032409668,318.274078369141,350.794128417969,0.351813137531281,190.708053588867,18.8703556060791,491.394378662109,56.8740425109863,19.3361053466797,32.5058937072754,-0.315360248088837,-62.6852226257324,0.154457256197929,0.191071271896362,6.95335149765015,-0.0525495558977127,-10.4454526901245
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.418791621923447,122.343696594238,2.28918170928955,2.0,0.6521977186203,114.26392364502,-122.395843505859,0.08455840498209,-32.8045272827148,51.9623718261719,169.791305541992,7.21645641326904,177.871078491211,190.52978515625,0.32166463136673,63.6071624755859,24.7024707794189,312.925628662109,33.3804931640625,7.01282787322998,13.5111722946167,-0.418970137834549,-35.7561111450195,0.581208348274231,0.249284565448761,11.5607318878174,-0.112292349338531,-9.5833511352539
+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%29,0.863323211669922,620.364379882812,1.43441677093506,4.0,0.827456474304199,324.998992919922,-490.986450195312,0.0402114205062389,-37.7107048034668,282.816345214844,98.2128372192383,20.7632961273193,393.578247070312,594.591369628906,0.221331477165222,68.5792541503906,28.8950119018555,1085.57775878906,233.536865234375,17.4040699005127,30.115930557251,-0.683275878429413,-352.811676025391,0.136676803231239,0.155670285224915,5.16237735748291,-0.0524796806275845,-27.0980529785156
+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%2C1H3,0.9862659573555,593.590576171875,0.296808838844299,1.0,0.950267612934113,202.950546264648,-290.976959228516,0.0355155877768993,-21.221399307251,240.084136962891,8.26592254638672,12.8648548126221,398.905944824219,571.924743652344,0.239826425909996,195.95539855957,21.3752861022949,862.901672363281,122.147109985352,28.3665542602539,50.4314460754395,-0.483465671539307,-175.126373291016,0.0137340426445007,0.0527256280183792,1.31135702133179,-0.0352598987519741,-12.7722368240356
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,1.0,430.863861083984,0.259607762098312,2.0,0.458290785551071,184.449096679688,-147.805633544922,0.0361512824892998,-14.2013492584229,106.171226501465,0.0,6.711256980896,246.414779663086,197.4609375,0.187132000923157,61.965690612793,15.5762815475464,345.266571044922,79.4724502563477,12.2520704269409,29.9879302978516,-0.343044847249985,-63.6841049194336,0.0,0.10720743983984,4.02338933944702,-0.0329601764678955,-6.11884832382202
+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,1.0,586.184509277344,2.46611571311951,0.0,0.298867464065552,397.885864257812,-370.189605712891,0.0251672901213169,-46.2410736083984,110.377777099609,0.0,8.64779090881348,188.298690795898,175.191497802734,0.137276440858841,-209.587158203125,14.7526769638062,545.381103515625,233.234527587891,6.8928279876709,36.8671722412109,-0.631523966789246,-216.999420166016,0.0,0.131352126598358,9.05314922332764,-0.0788848400115967,-27.1058006286621
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,1.0,299.325897216797,0.346219509840012,0.0,0.211142137646675,164.925689697266,-77.5546035766602,0.0252279248088598,-26.1653804779053,40.2294654846191,0.0,2.26032114028931,134.400207519531,63.2003135681152,0.359306991100311,-30.5254821777344,7.55137157440186,140.754913330078,49.3665351867676,7.39924192428589,15.4007577896118,-0.259097546339035,-23.2141036987305,0.0,0.142974570393562,26.5131645202637,-0.0874143466353416,-7.83197593688965
+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%29,0.907035887241364,402.307739257812,3.77671027183533,3.0,0.89202070236206,113.659645080566,-136.319259643555,0.0440715551376343,-15.7246923446655,146.316009521484,41.2334022521973,8.67014217376709,329.881500244141,395.647888183594,0.244077041745186,216.22184753418,19.5475482940674,531.967163085938,50.4127311706543,19.9045181274414,37.5154800415039,-0.307342976331711,-60.4631996154785,0.0929640978574753,0.156769096851349,5.97377824783325,-0.0354526117444038,-6.97454786300659
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.570111870765686,206.507125854492,5.39718437194824,6.0,0.831211864948273,155.714996337891,-227.029403686523,0.0945341736078262,-41.1720008850098,74.8014526367188,155.714996337891,12.4033441543579,206.507125854492,301.083312988281,0.190814688801765,50.7921257019043,34.2423706054688,528.112731933594,56.4034194946289,8.53924179077148,15.8807582855225,-0.626768469810486,-82.2350769042969,0.429888159036636,0.129911124706268,10.3182401657104,-0.113665066659451,-14.9134101867676
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,1.0,327.787506103516,10.9439945220947,0.0,0.10057757794857,158.844055175781,-30.9972534179688,0.0229664724320173,-15.8420886993408,55.3775444030762,0.0,2.46762442588806,168.943435668945,32.9680709838867,0.561984598636627,10.0993700027466,7.52812242507935,63.9653244018555,52.0670967102051,4.56962108612061,8.57037925720215,-0.0945650860667229,-10.16051197052,0.0,0.394191086292267,52.6127510070801,-0.0483303628861904,-5.19283866882324
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.0,323.893341064453,10.6474771499634,0.0,0.117590703070164,151.507949829102,-33.4741859436035,0.0275636222213507,-17.1956043243408,55.83447265625,0.0,2.89161396026611,172.385375976562,38.0868453979492,0.631549954414368,20.877420425415,8.92767333984375,71.5610275268555,49.0724143981934,3.69962096214294,7.70037889480591,-0.103349409997463,-10.8420648574829,0.0,0.369666755199432,52.8239517211914,-0.0530903302133083,-5.56954145431519
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.0,259.056243896484,5.40515375137329,0.0,0.239916756749153,91.3268814086914,-33.8410758972168,0.0399861261248589,-5.64017963409424,43.451343536377,0.0,2.68347454071045,167.729370117188,62.1519355773926,0.16666667163372,76.4024887084961,10.3586559295654,95.9930114746094,23.6588001251221,6.559241771698,14.5607576370239,-0.130632162094116,-8.76674270629883,0.0,0.16666667163372,2.26430296897888,-0.021772027015686,-1.46112382411957
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.629137694835663,196.892868041992,13.8800716400146,2.0,0.473928242921829,93.5151748657227,-63.2062606811523,0.0496351160109043,-23.6827697753906,68.6757125854492,116.063858032227,4.86135864257812,219.441558837891,148.319030761719,0.464630216360092,125.926383972168,15.5336437225342,211.525299072266,29.2662029266357,11.6196556091309,15.7383441925049,-0.201964855194092,-19.7808246612549,0.370862305164337,0.398696184158325,14.7141408920288,-0.0756742656230927,-7.41168260574341
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.718805611133575,264.401702880859,2.75242900848389,3.0,0.771994411945343,112.34992980957,-124.874740600586,0.047697763890028,-30.4318408966064,93.9762115478516,103.433082580566,6.45362329483032,255.484848022461,283.966400146484,0.354784846305847,143.134918212891,17.5448970794678,408.841156005859,41.3262138366699,14.7364835739136,21.4075164794922,-0.339485943317413,-45.9332733154297,0.281194418668747,0.189088404178619,11.9023580551147,-0.0827323645353317,-11.1938896179199
+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,,,,,,,,,,,,,,,,27.5409336090088,51.3750686645508,,,,,,,
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.633933067321777,159.299072265625,8.03581714630127,2.0,0.436489254236221,77.6002044677734,-49.0049209594727,0.0724170431494713,-21.6154651641846,43.6451835632324,91.9878158569336,4.57278108596802,173.686676025391,109.684020996094,0.552041709423065,96.0864791870117,18.197452545166,158.688949584961,19.4999122619629,5.46603488922119,8.75596523284912,-0.195015832781792,-12.3142938613892,0.3660669028759,0.346942931413651,18.142635345459,-0.0860190764069557,-5.43168306350708
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,1.0,369.117736816406,0.74952620267868,0.0,0.0646558403968811,337.448944091797,-254.301681518555,0.0107759730890393,-42.3836135864258,11.6895122528076,0.0,1.46820378303528,31.6687927246094,23.8656177520752,0.16666667163372,-305.780151367188,3.97760272026062,278.167297363281,124.558387756348,2.51999998092651,23.6399993896484,-0.688944637775421,-93.8672637939453,0.0,0.16666667163372,9.38847541809082,-0.11482410877943,-15.6445436477661
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.0,348.145385742188,0.887745141983032,0.0,0.173213079571724,198.113418579102,-79.6290283203125,0.028698293492198,-20.4382591247559,52.2329330444336,0.0,3.47838234901428,150.031967163086,60.3033332824707,0.324440598487854,-48.0814552307129,9.99117755889893,139.932357788086,68.9722671508789,5.21282815933228,17.5871715545654,-0.228723496198654,-27.7224788665771,0.0,0.180951297283173,23.0271263122559,-0.0587061084806919,-7.11548566818237
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.807429075241089,197.000045776367,18.4289093017578,0.0,0.128606349229813,197.000045776367,-131.564300537109,0.0643031746149063,-32.8910751342773,11.4634294509888,46.9842834472656,3.82786202430725,46.9842834472656,31.3779335021973,0.25,-150.015762329102,15.6889667510986,162.942230224609,48.0649261474609,4.81199979782104,5.7480001449585,-0.539232552051544,-32.0996284484863,0.19257090985775,0.5,11.8549556732178,-0.134808138012886,-8.02490711212158
+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%2C1-6H3,0.883278012275696,568.768371582031,1.34827291965485,2.0,1.18252205848694,141.01416015625,-213.508666992188,0.0304067470133305,-22.4789352416992,323.841522216797,75.1606903076172,12.6079940795898,502.914886474609,761.460327148438,0.205830737948418,361.900726318359,19.5797882080078,974.968994140625,90.8031158447266,37.8566246032715,61.661376953125,-0.331571727991104,-137.484436035156,0.116722002625465,0.170805588364601,3.29434609413147,-0.0349090248346329,-14.4748401641846
+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%2C1-2H3,0.807897806167603,485.977752685547,3.48714518547058,0.0,0.82218587398529,236.259780883789,-319.890319824219,0.0401954390108585,-32.4568367004395,219.724548339844,115.555931091309,14.5444288253784,365.273895263672,494.572479248047,0.266177982091904,129.014114379883,24.1789093017578,814.462829589844,142.118225097656,21.8641395568848,46.6198616027832,-0.531791210174561,-192.4248046875,0.192102178931236,0.160849094390869,9.74845409393311,-0.0539568066596985,-19.5238800048828
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.599254012107849,215.823165893555,2.09294772148132,3.0,0.346134632825851,264.361633300781,-344.036071777344,0.0442750826478004,-50.4484024047852,34.499568939209,144.329879760742,5.74293041229248,95.7914123535156,124.661445617676,0.279274672269821,-168.570205688477,15.9458065032959,468.697509765625,95.2106399536133,7.4136209487915,19.7463798522949,-0.955249667167664,-123.905639648438,0.400745958089828,0.2411278039217,7.27738475799561,-0.140074908733368,-18.1691455841064
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.8896045088768,345.221130371094,0.911343097686768,2.0,0.427098155021667,176.839385986328,-138.761199951172,0.0287913251668215,-24.3195133209229,81.9670639038086,42.8402137756348,4.33573150634766,211.221939086914,165.740280151367,0.347589910030365,34.3825454711914,11.1728000640869,304.501495361328,68.6245269775391,11.3216562271118,23.2183437347412,-0.357575446367264,-53.8478584289551,0.110395468771458,0.325604110956192,13.9179468154907,-0.0626692548394203,-9.43746280670166
+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%2C1-2H3,0.857381522655487,276.327728271484,1.3671361207962,1.0,0.453971266746521,67.0354843139648,-38.4242668151855,0.0249621979892254,-15.1896228790283,82.2674789428711,45.9648857116699,2.59288644790649,255.257125854492,146.311584472656,0.527802407741547,188.221633911133,8.04513168334961,184.73583984375,21.6050415039062,16.2628974914551,22.4571018218994,-0.119221679866314,-12.3838567733765,0.142618507146835,0.214147835969925,24.2603797912598,-0.0471299141645432,-4.89550304412842
+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,,,,,,,,,,,,,,,,15.6508626937866,29.3071365356445,,,,,,,
+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%2C1-6H3,1.0,445.356750488281,0.0,0.0,0.362460047006607,316.628570556641,-397.049438476562,0.0104197226464748,-44.5053863525391,57.3299713134766,0.0,2.06667518615723,128.72819519043,161.424026489258,0.130952432751656,-187.900360107422,4.64049386978149,558.473449707031,141.012664794922,12.778862953186,38.8611373901367,-0.89153116941452,-176.828643798828,0.0,0.19543331861496,6.11284399032593,-0.0999319851398468,-19.8207740783691
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.0,456.465759277344,0.0514998771250248,1.0,0.397414565086365,201.480575561523,-143.340942382812,0.020087867975235,-16.5085315704346,116.391998291016,0.0,4.18552827835083,254.985168457031,181.406143188477,0.370579421520233,53.5045967102051,9.16942405700684,324.7470703125,91.9689865112305,21.1248989105225,32.4951019287109,-0.314023435115814,-65.4302291870117,0.0,0.136465519666672,0.0,-0.0361659824848175,-7.53557968139648
+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%2C1H3,0.885078847408295,500.049468994141,0.660961091518402,3.0,0.738276839256287,137.695068359375,-134.416885375977,0.0298146866261959,-26.0950698852539,241.40478515625,64.927848815918,9.51682949066162,427.282257080078,417.109680175781,0.300791144371033,289.587188720703,16.8446216583252,551.526550292969,77.7945938110352,18.1076908111572,31.1723098754883,-0.237915530800819,-75.9424896240234,0.114921160042286,0.168137207627296,11.2731065750122,-0.0461878180503845,-14.7431230545044
+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,,,,,,,,,,,,,,,,29.4133129119873,42.7606887817383,,,,,,,
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.0,360.525146484375,2.06546926498413,0.0,0.269739270210266,157.400497436523,-75.35693359375,0.0334029495716095,-10.2283878326416,73.2315444946289,0.0,4.34166097640991,203.124649047852,97.247787475586,0.20497927069664,45.7241477966309,12.0426025390625,172.604721069336,56.7468376159668,8.74565601348877,19.4143447875977,-0.209019914269447,-27.1680698394775,0.0,0.130218967795372,5.12482595443726,-0.0283708032220602,-3.68759107589722
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.962612450122833,435.268859863281,2.80522418022156,2.0,0.495007306337357,152.094284057617,-113.447044372559,0.0357595048844814,-14.0134925842285,135.688674926758,16.9056949615479,7.31145429611206,300.080291748047,223.829711914062,0.35941955447197,147.985992431641,16.1695384979248,337.276763916016,68.7731704711914,17.3784847259521,21.9015159606934,-0.250892132520676,-51.2978668212891,0.0373875424265862,0.177689522504807,2.46648669242859,-0.0309913326054811,-6.33654499053955
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.669286370277405,192.974487304688,1.04998886585236,3.0,0.500228226184845,123.254867553711,-107.691612243652,0.0403430350124836,-27.5089130401611,47.5955276489258,95.3542251586914,3.35385537147522,165.073837280273,144.23014831543,0.382809549570084,41.8189735412598,11.6320552825928,251.921768188477,35.537914276123,9.27044868469238,14.8515510559082,-0.373502910137177,-31.0505828857422,0.330713599920273,0.267099261283875,13.4966535568237,-0.095408171415329,-7.93160963058472
+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%29,0.82535570859909,462.958892822266,0.78531926870346,4.0,1.15318560600281,139.63102722168,-214.388671875,0.0440642088651657,-27.0096702575684,236.309860229492,97.9615631103516,13.8639993667603,421.289428710938,646.845397949219,0.227035135030746,281.658416748047,24.716516494751,861.234069824219,78.3218994140625,25.3321056365967,42.4458961486816,-0.382208704948425,-120.254997253418,0.174644291400909,0.0847240909934044,0.038794219493866,-0.0481524057686329,-15.1502771377563
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.782966256141663,268.587799072266,11.5836849212646,2.0,0.532881319522858,84.3083953857422,-59.5658111572266,0.0498956851661205,-20.3317832946777,88.7545700073242,74.4510040283203,5.87150573730469,258.730407714844,182.798965454102,0.560007393360138,174.422012329102,17.1161556243896,242.364776611328,28.9210510253906,12.55006980896,17.5119304656982,-0.173641622066498,-20.433385848999,0.217033758759499,0.296840280294418,19.8397769927979,-0.0592696331441402,-6.97459077835083
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.837274849414825,332.13037109375,0.183051079511642,5.0,1.1817479133606,63.888801574707,-89.9949188232422,0.044694546610117,-18.8439826965332,132.011795043945,64.5498657226562,7.03292036056519,332.791442871094,468.776031494141,0.268623769283295,268.902648925781,17.7294445037842,558.77099609375,25.3434257507324,31.4708976745605,27.833101272583,-0.226870179176331,-35.6992073059082,0.162725180387497,0.276905447244644,5.85997676849365,-0.0475042127072811,-7.47503614425659
+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%29,0.875317454338074,357.782409667969,1.36675357818604,3.0,0.880432844161987,85.9029235839844,-95.7560577392578,0.0358944348990917,-16.3797550201416,131.960723876953,50.9634704589844,5.99699735641479,322.842956542969,359.873291015625,0.339600324630737,236.940032958984,14.6717014312744,455.629364013672,35.1124649047852,20.094898223877,25.821102142334,-0.234267950057983,-39.1398963928223,0.124682538211346,0.258689552545547,3.81054401397705,-0.0400731973350048,-6.69515705108643
+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%29,0.745814740657806,314.415466308594,3.85724353790283,3.0,0.932709157466888,131.612838745117,-178.475616455078,0.0563764087855816,-24.7549667358398,122.239471435547,107.157669067383,10.0194358825684,289.960296630859,393.205108642578,0.255200922489166,158.347457885742,23.7667808532715,571.680725097656,55.4844398498535,15.694483757019,27.6455154418945,-0.423356235027313,-75.2405242919922,0.254185259342194,0.162802949547768,2.73270511627197,-0.0587204545736313,-10.4360294342041
+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%2C1-3H3,0.950194239616394,471.259033203125,5.84297275543213,4.0,0.767096400260925,191.713226318359,-239.729949951172,0.0421389415860176,-26.7692756652832,150.894821166992,24.7016887664795,10.3652124404907,304.247497558594,380.44970703125,0.237717106938362,112.534278869629,20.8992595672607,620.1796875,95.0822372436523,26.9053115844727,38.1946868896484,-0.483364790678024,-118.896644592285,0.0498057343065739,0.280326962471008,0.917176425457,-0.0539745837450027,-13.2765092849731
+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%29,0.857219159603119,548.849548339844,0.304135262966156,2.0,1.14988088607788,187.473419189453,-304.826904296875,0.0375216826796532,-24.9406394958496,289.909301757812,91.4179153442383,15.3817300796509,452.794036865234,736.231384277344,0.2025196403265,265.320617675781,24.0239124298096,1041.05822753906,120.033134460449,26.9245548248291,52.275447845459,-0.476093083620071,-195.170761108398,0.14278082549572,0.179089859127998,0.686335980892181,-0.0389534682035446,-15.9686803817749
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.884350419044495,432.416839599609,3.5690290927887,2.0,0.633019030094147,195.249526977539,-205.758331298828,0.0494238883256912,-24.9166412353516,143.616973876953,56.5486679077148,11.8166217803955,293.715972900391,309.524475097656,0.286995559930801,98.4664459228516,24.166576385498,515.282775878906,95.4702835083008,14.078483581543,34.2215156555176,-0.420803368091583,-100.60871887207,0.115649610757828,0.117761731147766,5.61260414123535,-0.0509578734636307,-12.1833782196045
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.759020626544952,322.273620605469,3.30825901031494,1.0,0.832406222820282,150.8857421875,-194.836776733398,0.0569613389670849,-31.9937191009521,116.213050842285,102.317764282227,10.2688665390015,273.705627441406,353.432495117188,0.297167658805847,122.819892883301,24.1852931976318,548.269287109375,64.0647811889648,14.7640695571899,26.6739292144775,-0.458880662918091,-82.7260131835938,0.240979373455048,0.163438007235527,8.50531196594238,-0.0753517895936966,-13.5842571258545
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.890393078327179,222.030624389648,5.73062038421631,1.0,0.286703050136566,75.1967010498047,-30.8673553466797,0.0442636981606483,-9.51079845428467,43.4304084777832,27.3318557739258,2.75238943099976,174.165771484375,71.4929809570312,0.643164932727814,98.9690704345703,11.0377054214478,102.360336303711,18.7512359619141,6.78603506088257,13.2339649200439,-0.123785085976124,-7.69716024398804,0.109606929123402,0.203332528471947,17.5788917541504,-0.0381404533982277,-2.37163615226746
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.0,496.699768066406,14.0168571472168,0.0,0.221564844250679,285.239501953125,-148.448455810547,0.0316589921712875,-17.3801345825195,105.032272338867,0.0,7.81061124801636,211.46028137207,110.051208496094,0.243461221456528,-73.7792205810547,15.7250146865845,258.499664306641,141.67839050293,8.90844917297363,19.6915512084961,-0.298869580030441,-73.7343139648438,0.0,0.24844266474247,7.62684917449951,-0.0349912270903587,-8.63270950317383
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.93704605102539,279.924682617188,13.1912479400635,0.0,0.0541849508881569,244.330307006836,-72.6996002197266,0.0237243063747883,-24.2332000732422,16.2511653900146,18.8062934875488,2.11716175079346,54.4006690979004,16.1867218017578,0.333333343267441,-189.929626464844,7.08718490600586,88.8863220214844,72.9890289306641,4.96320676803589,11.57679271698,-0.243361443281174,-21.7176208496094,0.0629539489746094,0.701427280902863,23.8058109283447,-0.0811204761266708,-7.23920726776123
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.850079119205475,287.262725830078,10.9099311828613,3.0,0.367800831794739,154.966674804688,-105.273612976074,0.0430897697806358,-25.7649669647217,61.8260269165039,50.6619682312012,4.92055416107178,182.9580078125,124.288986206055,0.397013247013092,27.9913368225098,14.5610971450806,229.562591552734,52.3670654296875,14.9512424468994,14.5867576599121,-0.311529815196991,-35.5745506286621,0.149920895695686,0.394151657819748,9.12433433532715,-0.0762447044253349,-8.706618309021
+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%29,0.437653481960297,172.602310180664,2.98848366737366,2.0,0.851108372211456,167.414001464844,-247.588073730469,0.0759759396314621,-43.3871040344238,89.511604309082,221.778900146484,11.8170347213745,226.967208862305,335.6611328125,0.241906017065048,59.5532073974609,29.9634819030762,583.249206542969,66.0249328613281,9.70365619659424,24.3823432922363,-0.627788722515106,-97.6440811157227,0.562346518039703,0.191587507724762,6.76520299911499,-0.110013112425804,-17.1110591888428
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.741162598133087,253.277267456055,0.257979303598404,3.0,0.527757167816162,147.734176635742,-137.342880249023,0.0386819951236248,-21.5462417602539,66.2940216064453,88.4524230957031,4.51725149154663,193.995498657227,180.350296020508,0.241771131753922,46.2613258361816,13.2187852859497,317.693176269531,50.4851531982422,15.6548633575439,23.9251365661621,-0.401905030012131,-46.934139251709,0.258837401866913,0.256616741418839,3.87368679046631,-0.0630505383014679,-7.3629903793335
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.981256067752838,461.013916015625,2.15033602714539,1.0,0.428951412439346,232.720993041992,-197.808639526367,0.0338557995855808,-16.7517032623291,111.393997192383,8.80627727508545,7.47302532196045,237.099197387695,201.530029296875,0.30444672703743,4.37821006774902,15.9061393737793,399.338653564453,109.337020874023,12.55006980896,30.7899303436279,-0.4210304915905,-92.9344940185547,0.0187439303845167,0.157541796565056,2.68104219436646,-0.0356555618345737,-7.87028837203979
+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%29,0.859194815158844,468.697723388672,4.30232095718384,5.0,1.19535779953003,101.434181213379,-148.945770263672,0.0471278578042984,-20.6758823394775,242.245941162109,76.8103866577148,14.0242652893066,444.073944091797,652.077392578125,0.236307725310326,342.639770507812,25.7086277008057,801.023193359375,55.3331680297852,21.9761047363281,29.425895690918,-0.273040443658829,-81.2511291503906,0.140805214643478,0.14925642311573,4.42819261550903,-0.0379020608961582,-11.2788619995117
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.0,251.531295776367,0.281025022268295,0.0,0.100549526512623,162.364181518555,-46.0529670715332,0.0166717935353518,-23.0264835357666,22.428316116333,0.0,1.05479085445404,89.167106628418,25.2913513183594,0.5,-73.1970825195312,4.19347763061523,71.3443145751953,40.839672088623,6.95282793045044,12.2871723175049,-0.183090403676033,-11.5837621688843,0.0,0.168603703379631,40.5910453796387,-0.0915452018380165,-5.79188108444214
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,1.0,281.14892578125,0.0,0.0,0.175951480865479,183.904647827148,-93.5530624389648,0.018677981570363,-31.197416305542,27.3401203155518,0.0,1.47639560699463,97.244270324707,49.4685668945312,0.336679548025131,-86.6603775024414,5.25129413604736,143.021636962891,51.70458984375,6.72603511810303,15.1539649963379,-0.332752704620361,-26.3023414611816,0.0,0.192337721586227,22.1470375061035,-0.11096403002739,-8.77112007141113
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.96756911277771,446.922210693359,0.0622423924505711,1.0,0.56630265712738,188.576431274414,-180.470230102539,0.0375890471041203,-14.3939971923828,126.249694824219,14.9798831939697,8.01975727081299,273.325653076172,261.576385498047,0.386612564325333,84.7492218017578,17.3624610900879,442.046630859375,87.1038513183594,14.7640695571899,24.111930847168,-0.390711009502411,-83.3595809936523,0.0324308611452579,0.109954178333282,0.0,-0.031162440776825,-6.64861726760864
+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%29,0.814275979995728,309.175048828125,4.96738719940186,2.0,0.639172434806824,136.961730957031,-136.938003540039,0.0413937643170357,-25.7690887451172,92.1635055541992,70.5181579589844,5.96761226654053,242.731491088867,242.689437866211,0.344647526741028,105.769760131836,15.7169313430786,379.62744140625,52.0034408569336,15.8520698547363,24.8899307250977,-0.360654324293137,-51.9944343566895,0.185724049806595,0.219496220350266,12.4947118759155,-0.0678681805729866,-9.784348487854
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.906216084957123,322.658386230469,2.85794997215271,1.0,0.670717597007751,78.7721862792969,-67.8435287475586,0.0458852164447308,-12.5314245223999,98.7248764038086,33.3917846679688,5.81694793701172,277.277984619141,238.809112548828,0.402958989143372,198.505798339844,16.337438583374,306.652648925781,28.0468502044678,13.2812767028809,23.316722869873,-0.190544858574867,-24.1556987762451,0.0937839299440384,0.144185394048691,4.94607639312744,-0.0351956710219383,-4.46181583404541
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.929492175579071,337.015197753906,0.390271365642548,3.0,0.522422969341278,161.101913452148,-151.460388183594,0.0339716039597988,-22.5848636627197,73.051872253418,25.5647106170654,4.46604919433594,201.477996826172,189.420074462891,0.293269574642181,40.3760833740234,12.3174200057983,340.880462646484,58.4123153686523,12.0528631210327,20.9471378326416,-0.417729705572128,-54.9164962768555,0.0705077946186066,0.206829950213432,7.49735164642334,-0.0622893422842026,-8.18881797790527
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.722474753856659,270.322174072266,3.11513471603394,3.0,0.591556131839752,135.728637695312,-125.997085571289,0.053753424435854,-24.406982421875,89.2123260498047,103.839218139648,7.52530384063721,238.432739257812,221.337463378906,0.360305935144424,102.704109191895,20.112455368042,347.334564208984,50.7844123840332,11.4568634033203,17.9451370239258,-0.336745321750641,-47.1432456970215,0.277525216341019,0.251407712697983,10.3739757537842,-0.0652311593294144,-9.1321496963501
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.904348134994507,378.851257324219,0.59872841835022,3.0,0.711149573326111,111.71817779541,-108.340629577637,0.0335280559957027,-14.4896068572998,128.694381713867,40.0706558227539,5.88402557373047,307.203735351562,297.916137695312,0.287227511405945,195.485565185547,14.0456380844116,406.256774902344,46.8011932373047,18.9028987884521,31.6971015930176,-0.258617728948593,-45.3862648010254,0.0956518426537514,0.229376956820488,10.6666078567505,-0.0345878452062607,-6.07001399993896
+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%29,0.882465779781342,675.830810546875,0.271678596735001,6.0,1.34036135673523,326.706665039062,-763.695068359375,0.0369146801531315,-45.1081466674805,336.310272216797,90.0128402709961,21.6510696411133,439.136993408203,1026.50720214844,0.168481737375259,112.430313110352,28.2708740234375,1790.20227050781,250.206237792969,31.8037605285645,54.5802383422852,-0.997194468975067,-584.871032714844,0.117534220218658,0.0937473028898239,6.40075731277466,-0.0588999427855015,-34.5457916259766
+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,0.847604155540466,481.195159912109,5.67691659927368,3.0,0.725347638130188,234.20426940918,-289.176605224609,0.0512103401124477,-27.3253650665283,189.336441040039,86.516960144043,16.5049419403076,333.507843017578,411.788665771484,0.232068702578545,99.303565979004,29.0727291107178,700.965270996094,132.960601806641,14.7364835739136,39.163516998291,-0.509371876716614,-164.169052124023,0.152395829558372,0.166679427027702,12.1738758087158,-0.0481324344873428,-15.5129413604736
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.870717942714691,311.023956298828,6.35480833053589,1.0,0.507032155990601,112.584907531738,-83.3569030761719,0.0434662252664566,-13.8787841796875,87.3789367675781,46.1800765991211,5.54606103897095,244.619125366211,181.113922119141,0.524178326129913,132.034225463867,15.5263109207153,264.470825195312,40.2157821655273,10.9320697784424,21.5499305725098,-0.23335936665535,-29.7754230499268,0.12928207218647,0.284417122602463,12.4947395324707,-0.0388539396226406,-4.95755767822266
+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%2C1H3,0.710989058017731,392.024017333984,0.460637629032135,3.0,1.24543952941895,192.344039916992,-367.887542724609,0.0367029048502445,-47.4091415405273,197.963821411133,159.354400634766,11.1583499908447,359.034393310547,686.70849609375,0.182227268815041,166.690353393555,20.237190246582,1054.59606933594,106.054359436035,24.8848972320557,44.0671005249023,-0.667214274406433,-202.845260620117,0.289010941982269,0.145022705197334,1.39600932598114,-0.0859829410910606,-26.1403789520264
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.924281597137451,268.721710205078,15.6364164352417,0.0,0.0652501136064529,234.852874755859,-79.7253799438477,0.0297142062336206,-26.2065029144287,16.2471618652344,22.0140552520752,2.51166152954102,55.8829116821289,18.9705429077148,0.36738058924675,-178.969955444336,8.63898277282715,98.6959228515625,68.2801284790039,3.22320699691772,9.83679294586182,-0.274219363927841,-23.1790218353271,0.0757184252142906,0.710292398929596,24.3019962310791,-0.0901385545730591,-7.61916828155518
+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,,,,,,,,,,,,,,,,13.8976564407349,26.660343170166,,,,,,,
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.793067157268524,266.382965087891,0.71220588684082,3.0,0.696547627449036,67.5233917236328,-58.8672561645508,0.0387959443032742,-18.904317855835,90.1413803100586,69.5065689086914,4.37702751159668,268.366149902344,233.96305847168,0.354584604501724,200.842758178711,13.0311517715454,292.830322265625,22.68039894104,22.1088638305664,17.3171367645264,-0.175257787108421,-19.7728958129883,0.206932812929153,0.359123289585114,5.62467908859253,-0.056281354278326,-6.34976243972778
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.927456796169281,264.560455322266,14.745135307312,0.0,0.0680958852171898,231.355255126953,-83.3787841796875,0.0306878555566072,-27.7929286956787,15.3747186660767,20.6932125091553,2.49706029891968,53.8984069824219,19.4246025085449,0.333333343267441,-177.456848144531,8.75382328033447,102.80339050293,65.9949340820312,2.35320711135864,8.96679306030273,-0.292296975851059,-23.7841053009033,0.0725431963801384,0.712559044361115,22.7199974060059,-0.0974323302507401,-7.92803478240967
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,1.0,775.474243164062,0.976686835289001,1.0,0.444743573665619,329.732086181641,-255.125915527344,0.0168210044503212,-19.7376842498779,345.661529541016,0.0,10.1154842376709,445.742126464844,344.887176513672,0.214513570070267,116.010032653809,13.0442552566528,600.013061523438,255.69873046875,27.8549671173096,38.3650321960449,-0.328993409872055,-197.843566894531,0.0,0.0580920092761517,0.751835584640503,-0.0254524052143097,-15.3060646057129
+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%29,0.691644549369812,483.953552246094,0.477768540382385,9.0,1.97929632663727,186.979766845703,-505.049163818359,0.0523356832563877,-53.3386650085449,358.767608642578,215.760696411133,25.6235504150391,512.734436035156,1384.94177246094,0.133460089564323,325.754699707031,36.6200218200684,1889.99096679688,130.832412719727,27.405725479126,46.8122749328613,-0.721793472766876,-353.390075683594,0.308355450630188,0.101959869265556,2.02202129364014,-0.0762292146682739,-37.3218231201172
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.898113012313843,247.771881103516,6.21948623657227,1.0,0.315726190805435,68.9289855957031,-29.0111484527588,0.0402603559195995,-12.1414794921875,57.0938949584961,28.1086387634277,3.06421804428101,206.951538085938,87.1027069091797,0.838823616504669,138.022537231445,11.107048034668,116.11385345459,19.0161647796631,8.47524166107178,11.8427581787109,-0.105158373713493,-8.00361061096191,0.101887002587318,0.210752800107002,23.5781898498535,-0.0440099202096462,-3.34959769248962
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.712889850139618,387.765228271484,0.166182994842529,5.0,0.782556414604187,249.415374755859,-360.472473144531,0.0310186706483364,-38.2666397094727,160.198959350586,156.169082641602,9.17732524871826,294.518951416016,425.659301757812,0.155511260032654,45.1035690307617,16.8721199035645,786.131774902344,135.665588378906,26.5036907196045,39.8963088989258,-0.662713229656219,-196.073348999023,0.287110179662704,0.165305271744728,2.59696483612061,-0.0703515782952309,-20.8145389556885
+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%29,0.732745945453644,961.362182617188,0.0104127936065197,20.0,2.73772788047791,685.900207519531,-3934.97290039062,0.0557093694806099,-131.051605224609,821.441650390625,350.637145996094,95.894889831543,626.09912109375,3591.89721679688,0.0604786351323128,-59.801097869873,73.0906524658203,7526.8701171875,899.900634765625,62.2617950439453,109.542205810547,-2.99921846389771,-5162.681640625,0.267254054546356,0.0517889857292175,1.02997303009033,-0.0998869389295578,-171.93962097168
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.923076331615448,285.568389892578,4.43972778320312,2.0,0.536918759346008,48.799243927002,-31.1082248687744,0.0442416183650494,-8.06117248535156,80.610466003418,23.7975635528564,4.23424530029297,260.566711425781,166.104370117188,0.471505552530289,211.767456054688,13.6868495941162,197.212600708008,15.0968236923218,12.2520704269409,15.9079303741455,-0.100554779171944,-9.62382507324219,0.076923668384552,0.193905726075172,4.8187837600708,-0.0260570757091045,-2.49385213851929
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,1.0,324.795166015625,2.47189164161682,1.0,0.313763290643692,66.305046081543,-26.1405277252197,0.0245441403239965,-7.7683629989624,83.9563369750977,0.0,2.58920788764954,258.490112304688,101.908798217773,0.414612054824829,192.18505859375,7.97181797027588,128.049331665039,21.5355587005615,12.55006980896,16.7099304199219,-0.080483116209507,-8.49031639099121,0.0,0.113325379788876,2.40563249588013,-0.0239177290350199,-2.52312660217285
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.958716094493866,258.532135009766,2.35864877700806,0.0,0.0174842234700918,258.532135009766,-109.491424560547,0.00874211173504591,-27.3728561401367,3.00213217735291,11.1328229904175,0.635719239711761,11.1328229904175,4.71488237380981,0.25,-247.399307250977,2.35744118690491,114.20630645752,69.7170562744141,1.67999994754791,12.2399997711182,-0.406027644872665,-29.5259990692139,0.041283905506134,0.5,16.0765762329102,-0.101506911218166,-7.38149976730347
+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%29,0.923007845878601,1414.30749511719,0.0312142483890057,13.0,1.55575692653656,919.640686035156,-3578.431640625,0.0245272852480412,-100.25902557373,938.737426757812,117.973663330078,57.5872573852539,612.640441894531,2383.85693359375,0.0736392587423325,-307.000244140625,37.5826988220215,5962.28857421875,1409.14807128906,57.0782089233398,106.243789672852,-2.33536219596863,-5483.1630859375,0.0769921764731407,0.0776234716176987,2.20411777496338,-0.065431222319603,-153.625015258789
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.82071602344513,348.482086181641,1.42069971561432,4.0,1.02943015098572,81.7860717773438,-104.278785705566,0.0339067466557026,-20.5302848815918,145.564468383789,76.1253128051758,6.11309623718262,342.821319580078,437.103637695312,0.273766398429871,261.035247802734,14.3970556259155,541.382446289062,34.7269706726074,22.0108985900879,26.6231021881104,-0.245588704943657,-44.2775421142578,0.179284006357193,0.204412758350372,2.38574600219727,-0.0483512170612812,-8.71731090545654
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.823848843574524,263.521240234375,14.0569858551025,0.0,0.365117222070694,91.8097457885742,-47.0161628723145,0.0396169126033783,-12.3789701461792,72.9474487304688,56.3447685241699,4.05337524414062,228.056259155273,116.788581848145,0.520833790302277,136.246505737305,12.6721038818359,163.804748535156,29.3668174743652,9.83886337280273,14.9431371688843,-0.146987065672874,-15.038872718811,0.176151156425476,0.483215779066086,14.1949462890625,-0.0387004837393761,-3.95961165428162
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.641811430454254,238.80859375,2.75152254104614,4.0,1.00992071628571,115.4365234375,-169.018325805664,0.0618490688502789,-34.1339263916016,95.4952392578125,133.276702880859,8.56284713745117,256.648773193359,375.776641845703,0.269324749708176,141.212265014648,23.0131301879883,544.794982910156,42.9522323608398,14.7364835739136,22.2095165252686,-0.454246193170547,-62.8892364501953,0.358188599348068,0.143624931573868,9.21174621582031,-0.0917368307709694,-12.7007322311401
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.924769461154938,295.113891601562,0.996349334716797,1.0,0.296396017074585,167.130264282227,-104.007553100586,0.0502697341144085,-28.4847793579102,48.5037002563477,24.007682800293,5.11939811706543,151.991302490234,94.5863571166992,0.542313277721405,-15.1389665603638,16.0421562194824,198.593902587891,53.3348731994629,7.12882804870605,11.3491716384888,-0.325918287038803,-33.1910514831543,0.0752305239439011,0.240013495087624,13.0196857452393,-0.089259959757328,-9.09010696411133
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.755223333835602,293.044952392578,0.465684592723846,4.0,0.880576372146606,113.522079467773,-141.305953979492,0.0445025973021984,-28.2196826934814,106.513488769531,94.9792861938477,6.70043563842773,274.502166748047,341.684967041016,0.31678780913353,160.980072021484,17.2680854797363,482.990905761719,44.0493202209473,14.9632768630981,21.8407230377197,-0.364167839288712,-54.830135345459,0.244776695966721,0.1898432970047,11.6019802093506,-0.0727265998721123,-10.9499206542969
+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%2922,0.983695387840271,699.306030273438,1.15562784671783,0.0,0.165135845541954,617.997619628906,-780.948303222656,0.0140357483178377,-61.8157043457031,66.0418395996094,11.5908975601196,7.09330797195435,92.8993148803711,117.394569396973,0.239429712295532,-525.098266601562,9.97797012329102,898.342834472656,439.332580566406,14.8159999847412,52.4220008850098,-1.09853935241699,-555.173706054688,0.0163046102970839,0.100675337016582,2.77520537376404,-0.0869545266032219,-43.9445953369141
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.682789206504822,255.512969970703,0.678937137126923,3.0,0.756167113780975,120.960433959961,-135.15202331543,0.051763866096735,-29.9753456115723,94.7744216918945,118.706436157227,7.24901962280273,253.258972167969,282.972412109375,0.353002548217773,132.298538208008,19.3710422515869,418.124420166016,45.265739440918,13.5080699920654,20.0739307403564,-0.361157208681107,-50.5765113830566,0.317210793495178,0.257008939981461,9.07796001434326,-0.080100990831852,-11.2173557281494
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.835238516330719,365.63720703125,0.7212935090065,4.0,0.631716549396515,218.091506958008,-274.552612304688,0.0411534793674946,-33.7181205749512,96.1645965576172,72.1266250610352,7.88653659820557,219.672317504883,276.542663574219,0.227560520172119,1.58080196380615,18.0155048370361,551.095275878906,95.4725799560547,22.6784496307373,22.9055519104004,-0.627170622348785,-120.18920135498,0.164761498570442,0.363705605268478,2.9875864982605,-0.0770235359668732,-14.7605724334717
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.830340147018433,233.246215820312,8.23572063446045,2.0,0.510605216026306,72.4419403076172,-49.8432121276855,0.0487719029188156,-15.0398712158203,58.5580291748047,47.6581993103027,3.84845876693726,208.462478637695,143.431259155273,0.573127329349518,136.020538330078,13.7002429962158,193.274475097656,20.3492622375488,10.3636560440063,14.4183435440063,-0.177438333630562,-14.0011787414551,0.169659838080406,0.304902225732803,11.8334617614746,-0.0535408854484558,-4.22476625442505
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,1.0,378.625305175781,11.6038112640381,0.0,0.179353967308998,187.053497314453,-66.3063125610352,0.0292602945119143,-25.7713184356689,72.5339279174805,0.0,4.19467163085938,191.571792602539,67.9079513549805,0.476484477519989,4.51829767227173,11.0786876678467,134.214263916016,70.8231887817383,5.21282815933228,12.3071718215942,-0.175123825669289,-25.1052474975586,0.0,0.231378927826881,36.1017227172852,-0.0680654942989349,-9.7576732635498
+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%29,0.691848635673523,333.239501953125,0.794017434120178,3.0,0.730291426181793,243.85221862793,-360.688690185547,0.0349633805453777,-47.2949028015137,114.546325683594,148.425827026367,8.11155605316162,237.813095092773,351.756042480469,0.235716879367828,-6.03912305831909,16.840648651123,712.444702148438,117.45516204834,14.9608631134033,31.6191368103027,-0.748836755752563,-173.731231689453,0.308151364326477,0.192733287811279,4.53124046325684,-0.0981903821229935,-22.7803134918213
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,1.0,380.821044921875,1.63653671741486,1.0,0.418708026409149,131.440124511719,-84.042106628418,0.0332502201199532,-14.5850114822388,94.9695129394531,0.0,4.82210206985474,249.380935668945,159.452835083008,0.243063971400261,117.940811157227,12.6623830795288,243.494934082031,50.0551643371582,12.55006980896,20.2299308776855,-0.220686614513397,-32.0050048828125,0.0,0.0909933969378471,0.515435397624969,-0.0382988564670086,-5.55427932739258
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.927838504314423,327.808471679688,2.87327408790588,2.0,0.582152545452118,80.8130722045898,-60.997932434082,0.0303708147257566,-10.7199077606201,96.2717361450195,25.4948921203613,3.79098439216614,272.490295410156,205.67643737793,0.474806219339371,191.677230834961,10.7301111221313,266.674377441406,28.5515289306641,16.787691116333,21.1303081512451,-0.172650307416916,-21.5507755279541,0.0721614733338356,0.165455833077431,7.92385768890381,-0.030341936275363,-3.78737950325012
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.644157469272614,233.34684753418,2.66146683692932,4.0,0.543015778064728,162.082153320312,-159.279754638672,0.0517916418612003,-35.6401748657227,72.5114898681641,128.904388427734,6.79640769958496,200.169067382812,196.708129882812,0.353954076766968,38.0869026184082,18.7615871429443,355.987884521484,58.7144622802734,9.36203479766846,16.0799655914307,-0.439694195985794,-57.6992874145508,0.355842500925064,0.35262069106102,12.7817068099976,-0.0983852446079254,-12.9106969833374
+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%29,0.891362071037292,399.715118408203,1.45329833030701,3.0,0.571153581142426,193.974838256836,-195.245193481445,0.0312297139316797,-22.100025177002,114.10661315918,48.7167167663574,6.2800178527832,254.457000732422,256.123443603516,0.259276390075684,60.4821624755859,14.0043973922729,451.368621826172,86.984489440918,16.0432777404785,28.3567237854004,-0.435395479202271,-87.5541534423828,0.10863795876503,0.276717275381088,6.97778272628784,-0.0492829084396362,-9.91035461425781
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.0,324.193969726562,26.362642288208,0.0,0.129197433590889,183.569549560547,-54.6762466430664,0.0443972088396549,-27.3381233215332,45.5895919799805,0.0,4.66622352600098,140.624435424805,41.8850288391113,0.5,-42.9451141357422,14.3933076858521,96.561279296875,59.5121383666992,3.0264139175415,7.45358610153198,-0.168652877211571,-17.7257099151611,0.0,0.500762104988098,40.5810012817383,-0.0843264386057854,-8.86285495758057
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,1.0,473.112274169922,0.0,1.0,0.62352466583252,259.124786376953,-357.22216796875,0.0155165260657668,-42.2178192138672,101.240104675293,0.0,3.47314500808716,213.987487792969,294.997161865234,0.124020770192146,-45.1372909545898,7.3410587310791,652.219360351562,122.595115661621,21.9544849395752,28.42551612854,-0.755047380924225,-169.006195068359,0.0,0.282481223344803,5.00042247772217,-0.0892342552542686,-19.9737682342529
+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%2C1-2H3,0.650140225887299,429.371185302734,3.54926180839539,4.0,1.10677313804626,268.009552001953,-499.211608886719,0.0503928288817406,-52.2434501647949,259.164733886719,231.057388305664,21.9796333312988,392.419036865234,730.944580078125,0.185992956161499,124.409477233887,33.2808647155762,1230.15612792969,177.001159667969,21.5064830780029,41.5695152282715,-0.755890369415283,-329.693603515625,0.349859774112701,0.181154012680054,1.90157556533813,-0.0791053771972656,-34.5030670166016
+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%29,0.482332438230515,231.076568603516,2.35219216346741,9.0,1.92914211750031,155.866638183594,-445.692657470703,0.0930837392807007,-52.7517051696777,154.846298217773,248.004974365234,21.3644981384277,323.214904785156,924.216430664062,0.137538269162178,167.348266601562,44.5946998596191,1369.90905761719,74.6728286743164,22.707311630249,33.1586875915527,-0.930306434631348,-213.523132324219,0.517667531967163,0.0746685117483139,3.04345750808716,-0.110110074281693,-25.2723693847656
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.991426825523376,347.409606933594,0.976017475128174,2.0,0.554334700107574,71.5634994506836,-49.8509864807129,0.0282069388777018,-8.04649543762207,97.7129592895508,3.00414800643921,3.46352434158325,278.850250244141,194.246505737305,0.427636295557022,207.286743164062,9.88409900665283,244.097503662109,25.0768356323242,19.9961051940918,26.4238948822021,-0.14226321876049,-17.4684715270996,0.00857314560562372,0.0682967007160187,1.28468263149261,-0.0229628402739763,-2.81960248947144
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,1.0,306.029632568359,0.0,0.0,0.247331827878952,113.89990234375,-44.8716773986816,0.0172922052443027,-12.604754447937,58.7973899841309,0.0,1.61948645114899,192.129730224609,75.6908721923828,0.335332036018372,78.2298202514648,5.29192686080933,120.562545776367,34.856746673584,11.0948629379272,15.7451372146606,-0.146625265479088,-13.7320623397827,0.0,0.272137105464935,13.8186702728271,-0.0411880202591419,-3.85742831230164
+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%2C1H3,0.880518794059753,562.536743164062,0.309316098690033,4.0,1.066286444664,203.989013671875,-319.538269042969,0.0369807295501232,-24.4633026123047,277.83203125,76.3329162597656,15.0938472747803,434.880615234375,681.218078613281,0.177294686436653,230.891616821289,23.6258640289307,1000.75634765625,130.322387695312,26.4201393127441,50.5798606872559,-0.500161945819855,-204.143295288086,0.119481205940247,0.149024114012718,5.13498687744141,-0.0382915437221527,-15.6288614273071
+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,0.684494078159332,424.02685546875,1.26108980178833,2.0,1.0506933927536,267.113525390625,-493.409362792969,0.0543951243162155,-46.6875419616699,218.278961181641,195.447982788086,20.8740787506104,352.361297607422,650.878112792969,0.195106759667397,85.2477569580078,33.6964111328125,1144.28747558594,165.470108032227,18.178897857666,47.7431030273438,-0.796496212482452,-305.654663085938,0.315505921840668,0.159760817885399,6.88440275192261,-0.0753663256764412,-28.9217567443848
+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,,,,,,,,,,,,,,,,19.0240707397461,32.2139282226562,,,,,,,
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.69430685043335,205.961151123047,3.39097428321838,2.0,0.391205370426178,108.009880065918,-66.4484100341797,0.029641930013895,-24.1651039123535,55.9566078186035,90.6816711425781,2.60839986801147,188.632934570312,116.048263549805,0.507070124149323,80.6230621337891,8.79306602478027,182.496673583984,32.040355682373,9.43324184417725,12.6447582244873,-0.224001407623291,-19.7114429473877,0.305693119764328,0.429584622383118,13.386604309082,-0.0814619585871696,-7.1684045791626
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.885547876358032,360.050170898438,0.571014761924744,2.0,0.452604711055756,164.996032714844,-125.680267333984,0.0280425250530243,-25.9725780487061,98.2262115478516,46.5344657897949,4.63573980331421,241.588607788086,184.022125244141,0.391176760196686,76.5925750732422,11.4016599655151,309.702392578125,67.084846496582,13.5080699920654,21.0319309234619,-0.309112191200256,-51.099666595459,0.114452101290226,0.191126838326454,18.2032012939453,-0.0638798773288727,-10.5600509643555
+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,,,,,,,,,,,,,,,,13.8336563110352,30.9043445587158,,,,,,,
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.909997284412384,380.579254150391,1.7981379032135,2.0,0.667707204818726,148.864898681641,-154.332656860352,0.0338678359985352,-21.430419921875,112.649833679199,37.6409530639648,5.92376041412354,269.355316162109,279.248657226562,0.372466444969177,120.490417480469,14.1642141342163,433.581298828125,62.2583045959473,16.9228973388672,30.7391014099121,-0.369022458791733,-64.545036315918,0.0900027081370354,0.203206539154053,10.724102973938,-0.0512419529259205,-8.9626350402832
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.0,387.029693603516,0.600448906421661,0.0,0.28377965092659,220.979019165039,-146.162490844727,0.0220807529985905,-24.3018608093262,64.2665481567383,0.0,3.30752015113831,166.050674438477,109.831153869629,0.191561058163643,-54.9283409118652,8.54590797424316,255.99365234375,85.5254440307617,9.0712423324585,21.7287578582764,-0.377651870250702,-56.5692253112793,0.0,0.198885351419449,8.74507331848145,-0.062790684401989,-9.4055414199829
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.926172316074371,274.155914306641,6.46722555160522,1.0,0.388933509588242,95.4121017456055,-54.759449005127,0.0530203767120838,-10.6724643707275,59.3787994384766,21.8537044525146,4.64573574066162,200.597534179688,115.128059387207,0.526972889900208,105.185432434082,15.6945419311523,169.887512207031,28.2429008483887,6.9924488067627,16.3275508880615,-0.184992119669914,-16.2093238830566,0.0738276764750481,0.216230019927025,11.5163097381592,-0.0360544472932816,-3.15915203094482
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.919647336006165,358.911804199219,0.8985475897789,1.0,0.572074174880981,159.726043701172,-154.681594848633,0.0423648618161678,-22.5798835754395,89.97509765625,31.3593196868896,6.45265865325928,230.54508972168,223.264022827148,0.358369529247284,70.8190383911133,16.5337829589844,377.945617675781,62.3364677429199,11.2576560974121,22.2603435516357,-0.396343916654587,-60.3677597045898,0.0803526490926743,0.132277294993401,4.09258890151978,-0.0578569173812866,-8.81227684020996
+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%2C5-8H2,0.87569910287857,623.16748046875,1.33070516586304,2.0,0.959575653076172,270.165649414062,-417.898376464844,0.0434867218136787,-39.4319496154785,314.151031494141,88.4553527832031,22.0219841003418,441.457183837891,682.85595703125,0.239195823669434,171.291534423828,30.9461460113525,1100.75439453125,192.256057739258,22.9688987731934,33.6631011962891,-0.587246954441071,-297.386016845703,0.124300889670849,0.0680282711982727,9.08724212646484,-0.0554113015532494,-28.060676574707
+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%29,0.795902073383331,327.735382080078,3.89751243591309,4.0,0.722648143768311,195.816513061523,-269.812835693359,0.0420353189110756,-29.754955291748,88.9284973144531,84.0431289672852,7.12757301330566,215.961975097656,297.570983886719,0.243494555354118,20.1454620361328,17.3092403411865,567.3837890625,80.6330337524414,16.0148620605469,26.2671375274658,-0.655237793922424,-111.103118896484,0.204097896814346,0.160020217299461,7.17715406417847,-0.0722596123814583,-12.2524509429932
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.857586145401001,432.700897216797,5.43571138381958,4.0,0.815490245819092,244.118591308594,-385.678161621094,0.0443885922431946,-45.7386283874512,131.405822753906,71.8558654785156,11.3003368377686,260.438140869141,411.461120605469,0.178247466683388,16.31955909729,22.3965644836426,797.139282226562,123.171684265137,28.5644836425781,31.9395160675049,-0.764390051364899,-194.59651184082,0.142413839697838,0.287396132946014,1.03048598766327,-0.0906511098146439,-23.0777339935303
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.780722558498383,153.413757324219,2.6101086139679,1.0,0.293526530265808,43.0885238647461,-16.1998958587646,0.0476121939718723,-16.1998958587646,30.1461524963379,43.0885238647461,1.8384565114975,153.413757324219,57.6786308288574,1.0,110.325233459473,9.3559045791626,73.8785247802734,8.46699237823486,6.28882789611816,6.98917198181152,-0.0824412629008293,-3.1833164691925,0.21927747130394,0.187773495912552,43.0885238647461,-0.0824412629008293,-3.1833164691925
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.93910312652588,299.312561035156,5.55077266693115,1.0,0.257324457168579,144.165664672852,-67.7360076904297,0.0350491590797901,-11.3960647583008,55.6348037719727,19.4091529846191,3.56041717529297,174.556045532227,82.0148849487305,0.575069785118103,30.3903923034668,11.1709280014038,149.750900268555,45.9487266540527,7.92603492736816,14.3739652633667,-0.212523996829987,-21.5889358520508,0.0608968622982502,0.286530375480652,11.1616172790527,-0.0357555337250233,-3.63217329978943
+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%29,0.93396782875061,683.417785644531,0.0558709464967251,5.0,0.917478919029236,417.050659179688,-889.739624023438,0.0326526314020157,-51.5814971923828,230.266464233398,48.3180961608887,17.4834403991699,314.685211181641,671.352294921875,0.131987690925598,-102.365440368652,23.893102645874,1561.09191894531,305.170928955078,25.6128978729248,53.9291038513184,-1.21592998504639,-651.054382324219,0.0660321563482285,0.138939648866653,2.13879108428955,-0.0704919621348381,-37.7440338134766
\ No newline at end of file
diff --git a/cv/data/csv/RAT_joelib.csv b/cv/data/csv/RAT_joelib.csv
index 689f4fc..b698f1b 100644
--- a/cv/data/csv/RAT_joelib.csv
+++ b/cv/data/csv/RAT_joelib.csv
@@ -1,512 +1,512 @@
-SMILES,NumberOfAtoms,ZagrebIndex1,LogP,NO2Groups,AliphaticOHGroups,NumberOfBonds,KierShape1,HBD1,KierShape2,PolarSurfaceArea,HydrophobicGroups,HBD2,KierShape3,AromaticOHGroups,TopologicalDiameter,NumberOfHal,MolecularWeight,RotatableBonds,AromaticBonds,HBA1,MolarRefractivity,BasicGroups,AcidicGroups,HeavyBonds,HeteroCycles,HBA2,SO2Groups,GraphShapeCoefficient,FractionRotatableBonds
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,10.0,50.0,2.8398,0.0,0.0,11.0,6.69421487603306,0.0,2.93877551020408,0.0,0.0,0.0,1.38271604938272,0.0,5.0,0.0,120.109996795654,0.0,11.0,0.0,43.948,0.0,0.0,11.0,0.0,0.0,0.0,4.0,0.0
-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%29,17.0,86.0,3.4424,1.0,1.0,18.0,13.4320987654321,1.0,5.76,132.68,0.0,1.0,3.48444444444444,0.0,10.0,0.0,246.182996749878,3.0,10.0,5.0,64.0358,0.0,0.0,18.0,2.0,5.0,0.0,9.0,0.166666666666667
-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%29,20.0,98.0,0.2002,1.0,0.0,21.0,16.3718820861678,2.0,7.85204081632653,117.58,0.0,2.0,5.37890625,0.0,13.0,0.0,266.1519947052,5.0,10.0,4.0,72.6864,1.0,0.0,21.0,2.0,4.0,0.0,12.0,0.238095238095238
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,17.0,88.0,6.6206,0.0,0.0,18.0,13.4320987654321,0.0,5.32544378698225,0.0,0.0,0.0,2.56,0.0,8.0,5.0,321.396991729736,1.0,12.0,0.0,76.928,0.0,0.0,18.0,0.0,0.0,0.0,7.0,0.0555555555555556
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,5.0,22.0,-0.6225,0.0,1.0,5.0,3.2,1.0,1.0,32.76,0.0,1.0,0.326530612244898,0.0,3.0,0.0,68.0309982299805,1.0,0.0,2.0,16.8258,0.0,0.0,5.0,1.0,2.0,0.0,2.0,0.2
-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%29,17.0,88.0,1.2522,0.0,2.0,18.0,13.4320987654321,2.0,5.32544378698225,82.25,1.0,2.0,2.29072315558802,0.0,8.0,0.0,220.142994880676,2.0,6.0,5.0,58.317,0.0,0.0,18.0,1.0,5.0,0.0,7.0,0.111111111111111
-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%29,18.0,90.0,2.2374,1.0,1.0,19.0,14.409972299169,1.0,6.43786982248521,130.47,0.0,1.0,3.99583766909469,0.0,11.0,0.0,244.121994972229,4.0,10.0,6.0,60.2638,0.0,0.0,19.0,2.0,6.0,0.0,10.0,0.210526315789474
-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%29,13.0,64.0,0.7106,0.0,2.0,13.0,11.0769230769231,2.0,4.02216066481994,82.25,4.0,2.0,1.77514792899408,0.0,6.0,0.0,172.098996162415,2.0,0.0,5.0,42.921,0.0,0.0,13.0,1.0,5.0,0.0,5.0,0.153846153846154
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,8.0,34.0,0.0539,0.0,0.0,8.0,6.125,1.0,3.11111111111111,49.28,0.0,0.0,1.8,0.0,5.0,0.0,106.063998222351,1.0,0.0,3.0,26.4268,1.0,0.0,8.0,1.0,3.0,0.0,4.0,0.125
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,9.0,42.0,1.5044,0.0,0.0,9.0,7.11111111111111,2.0,2.72222222222222,52.04,0.0,0.0,1.70414201183432,0.0,5.0,1.0,135.532997131348,0.0,6.0,2.0,40.2768,0.0,0.0,9.0,0.0,2.0,0.0,4.0,0.0
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,12.0,52.0,1.8423,0.0,0.0,12.0,10.0833333333333,0.0,5.61224489795918,32.67,0.0,0.0,4.0,0.0,8.0,0.0,152.111996650696,4.0,6.0,3.0,48.571,0.0,0.0,12.0,0.0,3.0,0.0,7.0,0.333333333333333
-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%2C3-4H2,18.0,96.0,3.4588,0.0,0.0,19.0,14.409972299169,0.0,5.17479191438763,62.68,0.0,0.0,2.65927977839335,0.0,8.0,4.0,339.993993759155,3.0,0.0,4.0,72.5092,0.0,0.0,19.0,1.0,4.0,0.0,7.0,0.157894736842105
-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%2C15-18H2,20.0,112.0,0.790800000000001,0.0,0.0,22.0,14.9173553719008,4.0,5.32525951557093,138.22,0.0,0.0,2.2032,0.0,7.0,0.0,256.17999458313,0.0,12.0,6.0,77.3986,0.0,0.0,22.0,0.0,6.0,0.0,6.0,0.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,10.0,46.0,0.5437,0.0,1.0,10.0,8.1,1.0,3.40828402366864,38.69,0.0,1.0,1.99111111111111,0.0,6.0,1.0,246.966996192932,2.0,0.0,3.0,45.1808,0.0,0.0,10.0,1.0,3.0,0.0,5.0,0.2
-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%2C1H3,18.0,98.0,3.1085,0.0,0.0,20.0,13.005,0.0,5.17479191438763,43.37,0.0,1.0,2.4,0.0,9.0,0.0,226.169994354248,2.0,12.0,2.0,71.211,0.0,1.0,20.0,0.0,3.0,0.0,8.0,0.1
-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%2C1-4H3,28.0,124.0,6.43300000000001,0.0,0.0,28.0,26.0357142857143,0.0,15.7889273356401,52.6,12.0,0.0,10.0535395597858,0.0,17.0,0.0,352.259990692139,16.0,6.0,4.0,113.619,0.0,0.0,28.0,0.0,4.0,0.0,16.0,0.571428571428571
-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%29,14.0,70.0,1.6779,0.0,0.0,15.0,10.5155555555556,3.0,4.68,105.2,0.0,1.0,2.5344,0.0,9.0,0.0,196.193998336792,2.0,11.0,4.0,59.7725,0.0,0.0,15.0,1.0,5.0,0.0,8.0,0.133333333333333
-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%29,24.0,126.0,3.7654,0.0,0.0,26.0,18.7810650887574,1.0,8.13148283418554,96.31,0.0,1.0,4.0656,0.0,13.0,0.0,326.271994590759,5.0,16.0,5.0,93.1562,0.0,0.0,26.0,2.0,5.0,0.0,12.0,0.192307692307692
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,3.0,6.0,1.1522,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,66.4619979858398,0.0,0.0,0.0,11.828,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0
-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%2C2H3,22.0,130.0,3.6126,0.0,1.0,25.0,15.5232,2.0,5.25,40.46,4.0,2.0,2.11111111111111,1.0,11.0,0.0,272.217992782593,0.0,6.0,2.0,86.5066,0.0,0.0,25.0,0.0,2.0,0.0,10.0,0.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,38.0,3.7268,0.0,0.0,7.0,8.0,0.0,1.75,0.0,0.0,0.0,2.22222222222222,0.0,3.0,6.0,236.739994049072,1.0,0.0,0.0,40.58,0.0,0.0,7.0,0.0,0.0,0.0,2.0,0.142857142857143
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,10.0,38.0,-0.8703,0.0,0.0,9.0,10.0,0.0,5.76,72.8,0.0,1.0,7.0,0.0,7.0,0.0,136.065997123718,5.0,0.0,4.0,33.3525,0.0,1.0,9.0,0.0,5.0,0.0,6.0,0.555555555555556
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,8.0,36.0,1.0978,0.0,0.0,8.0,6.125,2.0,2.52,40.46,0.0,2.0,1.48760330578512,2.0,4.0,0.0,104.063997268677,0.0,6.0,2.0,29.7716,0.0,0.0,8.0,0.0,2.0,0.0,3.0,0.0
-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%2C1-5H3,27.0,138.0,1.3419,0.0,2.0,28.0,23.280612244898,3.0,9.66686496133254,97.5,2.0,3.0,4.95074380165289,0.0,13.0,0.0,350.220991134644,9.0,0.0,6.0,98.5425,1.0,0.0,28.0,2.0,6.0,0.0,12.0,0.321428571428571
-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%2C1-2H3,20.0,108.0,3.1572,0.0,0.0,22.0,14.9173553719008,0.0,6.01171875,37.38,0.0,0.0,2.72,0.0,8.0,0.0,250.191993713379,3.0,12.0,3.0,78.525,0.0,0.0,22.0,0.0,3.0,0.0,7.0,0.136363636363636
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,13.0,64.0,3.0592,0.0,0.0,14.0,9.55102040816327,1.0,4.48148148148148,20.23,0.0,1.0,2.26843100189036,1.0,7.0,0.0,160.130995750427,1.0,12.0,1.0,53.5428,0.0,0.0,14.0,0.0,1.0,0.0,6.0,0.0714285714285714
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,8.0,34.0,1.8204,0.0,0.0,8.0,6.125,0.0,3.11111111111111,12.89,0.0,0.0,1.8,0.0,5.0,1.0,121.525997161865,1.0,6.0,1.0,33.794,0.0,0.0,8.0,1.0,1.0,0.0,4.0,0.125
-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%29,19.0,104.0,-0.8317,0.0,2.0,21.0,13.9591836734694,5.0,5.41311134235172,158.84,0.0,5.0,2.49215792320173,0.0,9.0,0.0,270.208996772766,2.0,10.0,7.0,66.605,0.0,0.0,21.0,3.0,8.0,0.0,8.0,0.0952380952380952
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,8.0,36.0,0.0579,0.0,0.0,8.0,6.125,0.0,2.52,58.97,0.0,0.0,1.25,0.0,4.0,0.0,112.043997764587,1.0,0.0,5.0,21.6292,0.0,0.0,8.0,1.0,5.0,0.0,3.0,0.125
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,12.0,0.9134,0.0,0.0,3.0,4.0,2.0,1.33333333333333,62.65,0.0,2.0,0.0,0.0,2.0,0.0,70.0960006713867,0.0,0.0,2.0,22.3867,0.0,0.0,3.0,0.0,2.0,0.0,1.0,0.0
-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%2C1-2H3,17.0,84.0,4.301,0.0,0.0,18.0,13.4320987654321,1.0,6.25,50.74,0.0,0.0,3.72889417360285,0.0,10.0,0.0,210.174995422363,2.0,12.0,3.0,70.9464,0.0,0.0,18.0,0.0,3.0,0.0,9.0,0.111111111111111
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,13.0,50.0,2.3165,0.0,0.0,12.0,13.0,0.0,8.59171597633136,58.97,3.0,0.0,6.12244897959184,0.0,9.0,0.0,172.098996162415,8.0,0.0,5.0,49.048,0.0,0.0,12.0,0.0,5.0,0.0,8.0,0.666666666666667
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,10.0,44.0,1.1992,0.0,0.0,10.0,8.1,0.0,4.0,45.56,0.0,0.0,2.28571428571429,0.0,6.0,0.0,130.085997581482,2.0,6.0,4.0,38.435,0.0,0.0,10.0,1.0,4.0,0.0,5.0,0.2
-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%2C1H3,23.0,138.0,2.1272,0.0,1.0,27.0,15.2702331961591,1.0,5.5,78.13,0.0,1.0,2.08284023668639,0.0,9.0,0.0,300.180992126465,1.0,11.0,5.0,79.6988,0.0,0.0,27.0,3.0,6.0,0.0,8.0,0.037037037037037
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,8.0,36.0,1.0978,0.0,0.0,8.0,6.125,2.0,2.52,40.46,0.0,2.0,1.8,2.0,5.0,0.0,104.063997268677,0.0,6.0,2.0,29.7716,0.0,0.0,8.0,0.0,2.0,0.0,4.0,0.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,16.0,82.0,1.6824,0.0,0.0,17.0,12.4567474048443,4.0,5.10416666666667,104.08,0.0,0.0,2.83111111111111,0.0,9.0,0.0,200.159996032715,1.0,12.0,4.0,69.5276,0.0,0.0,17.0,0.0,4.0,0.0,8.0,0.0588235294117647
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,5.0,16.0,0.1256,0.0,1.0,4.0,5.0,2.0,2.25,53.31,0.0,2.0,4.0,0.0,3.0,0.0,70.0269985198975,1.0,0.0,3.0,17.3645,0.0,0.0,4.0,0.0,3.0,0.0,2.0,0.25
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,8.0,34.0,1.0916,0.0,0.0,8.0,6.125,0.0,3.11111111111111,32.67,1.0,0.0,1.8,0.0,5.0,0.0,104.067997932434,1.0,0.0,3.0,28.9992,0.0,0.0,8.0,1.0,3.0,0.0,4.0,0.125
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,64.0,2.2128,0.0,0.0,14.0,12.0714285714286,1.0,5.77777777777778,51.38,0.0,1.0,3.27272727272727,0.0,7.0,2.0,245.968996047974,5.0,0.0,4.0,56.6374,0.0,0.0,14.0,1.0,4.0,0.0,6.0,0.357142857142857
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,10.0,40.0,-1.7875,0.0,1.0,9.0,10.0,2.0,4.7603305785124,116.88,0.0,3.0,4.48,0.0,5.0,0.0,142.049997329712,4.0,0.0,6.0,28.55,1.0,1.0,9.0,0.0,7.0,0.0,4.0,0.444444444444444
-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,17.0,94.0,2.1676,0.0,0.0,19.0,12.0554016620499,1.0,4.59183673469388,54.37,0.0,1.0,1.86555621653778,1.0,7.0,0.0,216.150994300842,0.0,12.0,3.0,61.4138,0.0,0.0,19.0,0.0,3.0,0.0,6.0,0.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,7.0,30.0,0.7719,0.0,1.0,7.0,5.14285714285714,1.0,2.34375,33.37,0.0,1.0,1.18518518518519,0.0,4.0,0.0,92.0529975891113,1.0,5.0,1.0,24.6308,0.0,0.0,7.0,1.0,2.0,0.0,3.0,0.142857142857143
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,7.0,26.0,0.0924,0.0,1.0,6.0,7.0,2.0,3.06122448979592,76.75,0.0,2.0,2.66666666666667,0.0,4.0,0.0,98.0409984588623,2.0,0.0,5.0,23.9135,1.0,0.0,6.0,0.0,5.0,0.0,3.0,0.333333333333333
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,14.0,86.0,1.0205,0.0,0.0,16.0,9.2421875,0.0,2.5679012345679,35.91,0.0,0.0,0.897959183673469,0.0,6.0,0.0,197.092997550964,3.0,0.0,4.0,49.4511,0.0,0.0,16.0,3.0,4.0,0.0,5.0,0.1875
-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%2C1-2H3,18.0,90.0,2.5352,0.0,0.0,19.0,14.409972299169,2.0,6.43786982248521,70.5,0.0,0.0,3.32179930795848,0.0,9.0,0.0,228.165994644165,3.0,12.0,4.0,73.8068,0.0,0.0,19.0,0.0,4.0,0.0,8.0,0.157894736842105
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,6.0,24.0,1.4313,0.0,0.0,5.0,6.0,0.0,1.63265306122449,9.23,0.0,0.0,5.33333333333333,0.0,3.0,0.0,76.0539979934692,1.0,0.0,1.0,26.762,0.0,0.0,5.0,0.0,1.0,0.0,2.0,0.2
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,4.0,12.0,1.5824,0.0,0.0,3.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,2.0,0.0,48.0439987182617,0.0,0.0,0.0,20.488,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0
-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%29,30.0,154.0,3.2934,0.0,2.0,32.0,24.638671875,2.0,11.2276543209877,85.52,0.0,3.0,6.29250891795482,0.0,14.0,1.0,385.264989852905,8.0,16.0,3.0,113.6921,0.0,1.0,32.0,1.0,5.0,0.0,13.0,0.25
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,11.0,42.0,-0.104,0.0,2.0,10.0,11.0,2.0,6.69421487603306,85.49,0.0,2.0,4.44444444444444,0.0,7.0,0.0,150.072997093201,5.0,0.0,6.0,40.1916,1.0,0.0,10.0,0.0,6.0,0.0,6.0,0.5
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,13.0,58.0,2.4323,0.0,0.0,13.0,11.0769230769231,0.0,5.671875,18.46,0.0,0.0,3.0,0.0,8.0,0.0,164.118995666504,4.0,6.0,2.0,53.447,0.0,0.0,13.0,0.0,2.0,0.0,7.0,0.307692307692308
-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,19.0,110.0,5.0154,1.0,0.0,22.0,12.7190082644628,0.0,4.77685950413223,45.82,0.0,0.0,1.9192003331945,0.0,8.0,0.0,238.180994033813,1.0,19.0,2.0,78.968,0.0,0.0,22.0,0.0,0.0,0.0,7.0,0.0454545454545455
-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%2C1H3,24.0,142.0,3.0064,0.0,0.0,28.0,16.1938775510204,1.0,6.02055164954029,78.13,0.0,1.0,2.33333333333333,1.0,9.0,0.0,312.19199180603,1.0,16.0,5.0,85.5888,0.0,0.0,28.0,3.0,6.0,0.0,8.0,0.0357142857142857
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,11.0,48.0,0.2327,0.0,0.0,11.0,9.09090909090909,0.0,4.79289940828402,65.34,0.0,0.0,2.84444444444444,0.0,7.0,0.0,148.080997467041,2.0,0.0,6.0,34.9134,0.0,0.0,11.0,1.0,6.0,0.0,6.0,0.181818181818182
-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%29,17.0,76.0,1.789,0.0,2.0,17.0,15.0588235294118,4.0,8.16326530612245,106.62,0.0,4.0,6.47933884297521,0.0,8.0,0.0,224.130994796753,7.0,6.0,6.0,61.798,0.0,0.0,17.0,0.0,6.0,0.0,7.0,0.411764705882353
-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,18.0,90.0,5.2171,1.0,0.0,19.0,14.409972299169,0.0,6.43786982248521,55.05,0.0,0.0,3.99583766909469,0.0,11.0,2.0,277.041993141174,3.0,12.0,3.0,71.8,0.0,0.0,19.0,0.0,1.0,0.0,10.0,0.157894736842105
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,11.0,42.0,1.6528,0.0,1.0,10.0,11.0,2.0,6.69421487603306,76.75,3.0,2.0,5.28925619834711,0.0,7.0,0.0,146.084997177124,6.0,0.0,5.0,42.3815,1.0,0.0,10.0,0.0,5.0,0.0,6.0,0.6
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,12.0,56.0,-0.6812,0.0,0.0,12.0,10.0833333333333,1.0,4.296875,67.77,5.0,1.0,2.77777777777778,0.0,6.0,0.0,154.103996276855,3.0,0.0,1.0,45.7176,0.0,1.0,12.0,0.0,2.0,0.0,5.0,0.25
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,11.0,56.0,1.5382,0.0,0.0,12.0,7.63888888888889,0.0,3.1640625,26.3,0.0,0.0,1.6,0.0,6.0,0.0,140.096996307373,0.0,6.0,2.0,40.398,0.0,0.0,12.0,1.0,2.0,0.0,5.0,0.0
-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%29,16.0,78.0,3.9615,0.0,1.0,17.0,12.4567474048443,1.0,6.07438016528926,32.59,0.0,1.0,3.76923076923077,0.0,10.0,0.0,198.159995079041,2.0,12.0,2.0,67.2758,0.0,0.0,17.0,0.0,2.0,0.0,9.0,0.117647058823529
-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%29,16.0,76.0,1.09278,0.0,0.0,16.0,14.0625,2.0,6.07438016528926,89.75,0.0,2.0,4.81663516068053,0.0,9.0,1.0,227.593996047974,3.0,6.0,5.0,60.8114,0.0,0.0,16.0,1.0,5.0,0.0,8.0,0.1875
-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%29,16.0,80.0,2.5271,1.0,0.0,17.0,12.4567474048443,2.0,5.55765595463138,125.0,0.0,1.0,3.02972651605232,0.0,10.0,0.0,228.191997528076,3.0,11.0,5.0,64.1821,0.0,0.0,17.0,1.0,4.0,0.0,9.0,0.176470588235294
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,15.0,62.0,0.5495,3.0,0.0,14.0,15.0,0.0,8.18685121107266,165.15,0.0,0.0,10.2857142857143,0.0,8.0,0.0,222.044995307922,8.0,0.0,9.0,44.263,0.0,0.0,14.0,0.0,0.0,0.0,7.0,0.571428571428571
-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%29,51.0,272.0,7.0693,0.0,0.0,55.0,42.1487603305785,1.0,18.2975156226185,204.42,0.0,4.0,11.52,0.0,22.0,0.0,712.612988471985,13.0,24.0,7.0,191.9459,1.0,3.0,55.0,0.0,10.0,6.0,21.0,0.236363636363636
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,6.0,20.0,2.3836,0.0,0.0,5.0,6.0,0.0,3.2,0.0,0.0,0.0,3.0,0.0,4.0,3.0,231.293996810913,2.0,0.0,0.0,37.229,0.0,0.0,5.0,0.0,0.0,0.0,3.0,0.4
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,10.0,44.0,0.1902,0.0,0.0,10.0,8.1,0.0,4.0,65.34,0.0,0.0,2.28571428571429,0.0,6.0,0.0,136.069997787476,2.0,0.0,6.0,30.0464,0.0,0.0,10.0,1.0,6.0,0.0,5.0,0.2
-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,18.0,100.0,1.8732,0.0,0.0,20.0,13.005,2.0,4.83555555555556,74.6,0.0,2.0,1.98347107438017,2.0,7.0,0.0,232.149993896484,0.0,12.0,4.0,63.0786,0.0,0.0,20.0,0.0,4.0,0.0,6.0,0.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,3.0,6.0,1.0994,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,43.019998550415,0.0,0.0,0.0,11.305,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,8.0,36.0,0.6902,0.0,0.0,8.0,6.125,0.0,2.52,20.31,0.0,0.0,1.25,0.0,4.0,0.0,102.071997642517,1.0,0.0,2.0,28.9242,0.0,0.0,8.0,1.0,2.0,0.0,3.0,0.125
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,10.0,52.0,2.585,0.0,0.0,11.0,6.69421487603306,1.0,2.56,79.93,0.0,1.0,1.2409972299169,0.0,5.0,0.0,162.218000411987,0.0,10.0,2.0,46.872,0.0,0.0,11.0,1.0,3.0,0.0,4.0,0.0
-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%2C1-6H2,20.0,86.0,4.6829,0.0,0.0,19.0,20.0,0.0,10.6875,54.57,0.0,0.0,7.55555555555556,0.0,8.0,6.0,415.786991119385,12.0,0.0,4.0,86.5455,0.0,0.0,19.0,0.0,4.0,0.0,7.0,0.631578947368421
-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%2C1-3H3,33.0,134.0,7.06610000000001,0.0,0.0,32.0,33.0,0.0,25.1036734693878,78.9,18.0,0.0,23.5102040816327,0.0,20.0,0.0,420.290988922119,26.0,0.0,6.0,131.926,0.0,0.0,32.0,0.0,6.0,0.0,19.0,0.8125
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,15.0,74.0,2.4418,0.0,0.0,16.0,11.484375,2.0,5.36507936507936,52.04,0.0,0.0,3.5,0.0,10.0,0.0,184.156995773315,2.0,12.0,2.0,64.5148,0.0,0.0,16.0,0.0,2.0,0.0,9.0,0.125
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,10.0,38.0,0.5366,0.0,1.0,9.0,10.0,1.0,5.76,52.9,0.0,1.0,5.53086419753086,0.0,6.0,0.0,132.077997207642,5.0,0.0,4.0,39.2458,0.0,0.0,9.0,0.0,4.0,0.0,5.0,0.555555555555556
-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%2C1-3H3,24.0,144.0,4.401,0.0,2.0,27.0,17.4156378600823,2.0,5.49728395061728,57.53,12.0,2.0,2.26420138115393,0.0,10.0,0.0,300.2279920578,0.0,0.0,3.0,93.4526,0.0,0.0,27.0,0.0,3.0,0.0,9.0,0.0
-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%29,21.0,104.0,1.7543,0.0,0.0,22.0,17.3553719008264,1.0,8.02222222222222,106.47,0.0,2.0,5.28979591836735,0.0,11.0,1.0,309.692995071411,4.0,12.0,4.0,81.1542,0.0,1.0,22.0,1.0,5.0,0.0,10.0,0.181818181818182
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,14.0,66.0,3.1256,0.0,0.0,15.0,10.5155555555556,2.0,5.77777777777778,24.06,0.0,2.0,3.59183673469388,0.0,9.0,0.0,172.14599609375,3.0,12.0,2.0,60.1294,0.0,0.0,15.0,0.0,2.0,0.0,8.0,0.2
-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%2C1H3,16.0,88.0,3.3966,0.0,0.0,18.0,11.1111111111111,1.0,4.3491124260355,30.95,0.0,0.0,1.76454293628809,0.0,7.0,0.0,196.167995452881,1.0,15.0,1.0,69.5304,0.0,0.0,18.0,1.0,2.0,0.0,6.0,0.0555555555555556
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,5.0,20.0,0.7968,0.0,0.0,5.0,3.2,0.0,1.44,9.23,0.0,0.0,0.64,0.0,2.0,0.0,64.0429983139038,0.0,0.0,1.0,20.053,0.0,0.0,5.0,1.0,1.0,0.0,1.0,0.0
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,5.0,16.0,0.8564,0.0,0.0,4.0,5.0,1.0,2.25,32.59,0.0,1.0,4.0,0.0,3.0,0.0,66.0389986038208,0.0,0.0,2.0,20.5695,0.0,0.0,4.0,0.0,2.0,0.0,2.0,0.0
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,5.0,16.0,-1.0143,1.0,0.0,4.0,5.0,1.0,2.25,73.46,0.0,0.0,4.0,0.0,3.0,0.0,72.0229988098145,1.0,0.0,2.0,19.0511,0.0,0.0,4.0,0.0,0.0,0.0,2.0,0.25
-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%29,14.0,54.0,2.484,0.0,1.0,13.0,14.0,1.0,9.55102040816327,65.26,4.0,1.0,7.04,0.0,10.0,0.0,182.11799621582,8.0,0.0,5.0,57.2478,1.0,0.0,13.0,0.0,5.0,0.0,9.0,0.615384615384615
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,11.0,52.0,1.4058,1.0,0.0,11.0,9.09090909090909,2.0,3.6,92.07,0.0,1.0,2.21453287197232,1.0,6.0,0.0,148.076996803284,1.0,6.0,4.0,41.3412,0.0,0.0,11.0,0.0,2.0,0.0,5.0,0.0909090909090909
-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%2C1H3,20.0,110.0,3.2018,1.0,0.0,22.0,14.9173553719008,0.0,5.65289256198347,79.96,0.0,0.0,2.390625,0.0,8.0,0.0,258.167993545532,1.0,12.0,4.0,73.308,0.0,0.0,22.0,0.0,2.0,0.0,7.0,0.0454545454545455
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,17.0,88.0,2.7646,0.0,0.0,18.0,13.4320987654321,2.0,5.32544378698225,94.56,0.0,0.0,3.0625,0.0,10.0,0.0,236.210996627808,2.0,12.0,4.0,67.2048,0.0,0.0,18.0,0.0,4.0,2.0,9.0,0.111111111111111
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,5.0,20.0,0.7772,0.0,1.0,4.0,5.0,1.0,1.0,20.23,0.0,1.0,0.0,0.0,2.0,0.0,64.0429983139038,0.0,0.0,1.0,21.9718,0.0,0.0,4.0,0.0,1.0,0.0,1.0,0.0
-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%29,14.0,72.0,1.6421,1.0,0.0,15.0,10.5155555555556,2.0,4.24489795918367,139.73,0.0,2.0,2.34319526627219,0.0,8.0,0.0,208.157998085022,2.0,10.0,4.0,48.8434,0.0,0.0,15.0,2.0,4.0,0.0,7.0,0.133333333333333
-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%29,25.0,132.0,2.5926,0.0,0.0,27.0,19.7530864197531,0.0,8.34714003944773,71.36,0.0,1.0,4.13527945888216,0.0,12.0,1.0,341.664991378784,5.0,16.0,3.0,93.805,0.0,1.0,27.0,1.0,5.0,0.0,11.0,0.185185185185185
-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%2C1-2H3,17.0,86.0,3.0586,0.0,0.0,18.0,13.4320987654321,2.0,5.76,52.04,0.0,0.0,3.48444444444444,0.0,10.0,0.0,208.178995132446,2.0,12.0,2.0,73.9888,0.0,0.0,18.0,0.0,2.0,0.0,9.0,0.111111111111111
-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%29,29.0,148.0,2.3136,0.0,0.0,31.0,23.6586888657648,3.0,11.0394808004327,140.24,0.0,2.0,7.5712,1.0,19.0,0.0,386.330993652344,8.0,17.0,5.0,115.3806,0.0,0.0,31.0,3.0,6.0,0.0,18.0,0.258064516129032
-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%29,15.0,84.0,2.4371,0.0,0.0,17.0,10.1730103806228,3.0,3.7856,55.43,0.0,3.0,1.64571428571429,0.0,7.0,0.0,186.152996063232,0.0,15.0,1.0,60.7471,0.0,0.0,17.0,2.0,1.0,0.0,6.0,0.0
-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%2C1-4H3,20.0,100.0,3.2348,0.0,0.0,21.0,16.3718820861678,1.0,7.31985731272295,30.33,0.0,1.0,4.25,0.0,12.0,0.0,246.20799446106,4.0,12.0,3.0,87.4687,0.0,0.0,21.0,0.0,3.0,0.0,11.0,0.19047619047619
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,8.0,30.0,0.1886,0.0,0.0,7.0,8.0,0.0,3.9375,49.74,0.0,0.0,5.0,0.0,5.0,0.0,108.055997848511,3.0,0.0,4.0,29.106,0.0,0.0,7.0,0.0,4.0,0.0,4.0,0.428571428571429
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,10.0,48.0,2.194,0.0,0.0,10.0,8.1,1.0,2.93877551020408,26.02,0.0,0.0,1.75,0.0,5.0,0.0,122.105997085571,0.0,6.0,1.0,45.0654,0.0,0.0,10.0,0.0,1.0,0.0,4.0,0.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.0,26.0,-0.7827,0.0,0.0,6.0,4.16666666666667,3.0,1.63265306122449,68.32,0.0,3.0,0.979591836734694,0.0,3.0,0.0,80.0499992370605,0.0,5.0,2.0,18.7931,0.0,0.0,6.0,1.0,2.0,0.0,2.0,0.0
-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%2C7H2,16.0,88.0,3.6892,1.0,0.0,18.0,11.1111111111111,0.0,4.3491124260355,45.82,0.0,0.0,1.96604938271605,0.0,8.0,0.0,202.147994995117,1.0,12.0,2.0,63.506,0.0,0.0,18.0,0.0,0.0,0.0,7.0,0.0555555555555556
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,5.0,20.0,2.5529,0.0,0.0,4.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,4.0,153.822996139526,0.0,0.0,0.0,26.143,0.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0
-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%29,16.0,78.0,1.6086,1.0,0.0,16.0,14.0625,0.0,5.55765595463138,145.87,0.0,2.0,4.42361111111111,0.0,8.0,0.0,241.054996490479,5.0,5.0,5.0,50.7175,0.0,2.0,16.0,1.0,6.0,0.0,7.0,0.3125
-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%2C1-3H3,18.0,88.0,4.4764,0.0,0.0,19.0,14.409972299169,0.0,6.9632,27.96,0.0,0.0,4.56599286563615,0.0,11.0,0.0,222.185995101929,3.0,12.0,3.0,76.124,0.0,0.0,19.0,0.0,3.0,0.0,10.0,0.157894736842105
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,62.0,2.8578,2.0,0.0,13.0,11.0769230769231,0.0,4.48148148148148,91.64,0.0,0.0,2.72108843537415,0.0,6.0,0.0,176.086996078491,2.0,6.0,4.0,48.823,0.0,0.0,13.0,0.0,0.0,0.0,5.0,0.153846153846154
-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%2C1-3H3,17.0,82.0,0.279800000000001,0.0,2.0,17.0,15.0588235294118,4.0,6.25,77.3,0.0,3.0,5.0176,1.0,9.0,0.0,218.146994590759,5.0,6.0,3.0,67.6688,1.0,0.0,17.0,0.0,3.0,0.0,8.0,0.294117647058824
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,5.0,22.0,0.624,0.0,0.0,5.0,3.2,0.0,1.0,12.53,0.0,0.0,0.326530612244898,0.0,3.0,1.0,87.4849977493286,1.0,0.0,1.0,20.46,0.0,0.0,5.0,1.0,1.0,0.0,2.0,0.2
-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%29,90.0,480.0,2.05439999999999,0.0,4.0,96.0,77.353515625,5.0,33.2376543209877,373.94,8.0,4.0,17.3600968847432,0.0,28.0,0.0,1168.74997329712,8.0,15.0,27.0,313.7822,0.0,0.0,96.0,5.0,28.0,0.0,27.0,0.0833333333333333
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,8.0,30.0,1.9749,1.0,0.0,7.0,8.0,0.0,3.9375,45.82,2.0,0.0,2.8125,0.0,4.0,0.0,106.059997558594,3.0,0.0,2.0,33.532,0.0,0.0,7.0,0.0,0.0,0.0,3.0,0.428571428571429
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,7.0,24.0,1.3404,0.0,0.0,6.0,7.0,0.0,4.16666666666667,38.66,2.0,0.0,6.0,0.0,5.0,0.0,94.0489978790283,3.0,0.0,3.0,26.585,0.0,0.0,6.0,0.0,1.0,0.0,4.0,0.5
-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%2C1-2H3,20.0,96.0,3.5816,0.0,0.0,21.0,16.3718820861678,0.0,8.44444444444444,53.42,0.0,0.0,5.05785123966942,0.0,13.0,0.0,252.191994667053,5.0,12.0,4.0,81.715,0.0,0.0,21.0,1.0,4.0,0.0,12.0,0.238095238095238
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,11.0,56.0,1.793,0.0,0.0,12.0,7.63888888888889,0.0,3.1640625,30.21,0.0,0.0,1.6,0.0,6.0,0.0,140.096996307373,0.0,11.0,1.0,42.484,0.0,0.0,12.0,1.0,2.0,0.0,5.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,12.0,60.0,4.6592,0.0,0.0,12.0,10.0833333333333,1.0,3.39506172839506,20.23,0.0,1.0,1.5625,1.0,5.0,5.0,265.329993247986,0.0,6.0,1.0,53.1568,0.0,0.0,12.0,0.0,1.0,0.0,4.0,0.0
-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,20.0,120.0,5.7372,0.0,0.0,24.0,12.5347222222222,0.0,4.75,0.0,0.0,0.0,1.82082644628099,0.0,9.0,0.0,240.219993591309,0.0,24.0,0.0,87.652,0.0,0.0,24.0,0.0,0.0,0.0,8.0,0.0
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,11.0,52.0,2.4257,0.0,0.0,11.0,9.09090909090909,0.0,3.6,83.27,0.0,0.0,1.97530864197531,0.0,6.0,0.0,180.213000297546,1.0,0.0,5.0,48.9822,0.0,0.0,11.0,1.0,5.0,0.0,5.0,0.0909090909090909
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,10.0,46.0,3.3089,0.0,0.0,10.0,8.1,0.0,3.40828402366864,0.0,1.0,0.0,2.28571428571429,0.0,6.0,0.0,120.109996795654,1.0,0.0,0.0,45.912,0.0,0.0,10.0,0.0,0.0,0.0,5.0,0.1
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,15.0,56.0,4.1304,0.0,0.0,14.0,15.0,0.0,12.0714285714286,32.67,9.0,0.0,11.9289940828402,0.0,13.0,0.0,188.144995689392,11.0,0.0,3.0,65.652,0.0,0.0,14.0,0.0,3.0,0.0,12.0,0.785714285714286
-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%29,29.0,158.0,3.6541,0.0,0.0,31.0,23.6586888657648,1.0,8.859375,172.62,0.0,3.0,5.43751795461074,0.0,12.0,0.0,420.338994026184,4.0,12.0,7.0,103.2505,0.0,2.0,31.0,0.0,9.0,4.0,11.0,0.129032258064516
-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%2C1-4H3,27.0,148.0,0.372800000000001,0.0,1.0,29.0,21.7027348394768,2.0,8.02469135802469,106.87,1.0,2.0,4.02472453641494,0.0,10.0,0.0,354.20899105072,0.0,0.0,7.0,92.4687,1.0,0.0,29.0,3.0,7.0,0.0,9.0,0.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,9.0,34.0,2.4902,1.0,0.0,8.0,9.0,0.0,4.83950617283951,45.82,2.0,0.0,3.55555555555556,0.0,5.0,0.0,118.070997238159,3.0,0.0,2.0,37.827,0.0,0.0,8.0,0.0,0.0,0.0,4.0,0.375
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,13.0,64.0,4.9622,0.0,0.0,13.0,11.0769230769231,0.0,4.02216066481994,9.23,0.0,0.0,1.77514792899408,0.0,6.0,5.0,277.340992927551,1.0,6.0,1.0,58.044,0.0,0.0,13.0,0.0,1.0,0.0,5.0,0.0769230769230769
-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%2C1-6H2,20.0,86.0,5.6195,0.0,0.0,19.0,20.0,0.0,10.6875,54.57,0.0,0.0,9.5625,0.0,10.0,6.0,682.492992401123,12.0,0.0,4.0,104.9895,0.0,0.0,19.0,0.0,4.0,0.0,9.0,0.631578947368421
-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%29,10.0,44.0,1.3647,0.0,1.0,10.0,8.1,2.0,4.0,85.75,0.0,2.0,2.6508875739645,0.0,7.0,0.0,150.14199924469,2.0,5.0,4.0,41.5945,0.0,0.0,10.0,1.0,5.0,0.0,6.0,0.2
-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%2C1-2H3,21.0,126.0,3.8792,0.0,1.0,24.0,14.5833333333333,1.0,4.74687705456936,37.3,9.0,1.0,1.92627824019025,0.0,10.0,0.0,260.206993103027,0.0,0.0,2.0,82.7168,0.0,0.0,24.0,0.0,2.0,0.0,9.0,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,9.0,42.0,1.1594,0.0,0.0,9.0,7.11111111111111,2.0,2.72222222222222,52.04,0.0,0.0,1.70414201183432,0.0,5.0,0.0,112.090997695923,0.0,6.0,2.0,40.0038,0.0,0.0,9.0,0.0,2.0,0.0,4.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,6.0,24.0,0.0332,0.0,0.0,6.0,4.16666666666667,0.0,2.22222222222222,18.46,0.0,0.0,1.33333333333333,0.0,3.0,0.0,80.0419979095459,0.0,0.0,2.0,21.638,0.0,0.0,6.0,1.0,2.0,0.0,2.0,0.0
-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%29,17.0,84.0,4.1006,0.0,1.0,18.0,13.4320987654321,1.0,6.25,32.59,0.0,1.0,4.0,0.0,11.0,1.0,217.157994270325,2.0,12.0,2.0,67.2338,0.0,0.0,18.0,0.0,2.0,0.0,10.0,0.111111111111111
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,10.0,44.0,1.8042,0.0,0.0,10.0,8.1,0.0,4.0,32.67,0.0,0.0,2.28571428571429,0.0,6.0,0.0,128.089997291565,2.0,6.0,3.0,40.64,0.0,0.0,10.0,0.0,3.0,0.0,5.0,0.2
-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%29,17.0,86.0,0.8105,1.0,1.0,18.0,13.4320987654321,1.0,5.76,124.22,0.0,1.0,3.48444444444444,0.0,10.0,0.0,232.110995292664,3.0,5.0,7.0,52.2612,0.0,0.0,18.0,2.0,6.0,0.0,9.0,0.166666666666667
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,11.0,68.0,0.622,0.0,0.0,13.0,6.50887573964497,0.0,1.83673469387755,50.93,0.0,0.0,0.587695133149679,0.0,4.0,0.0,177.128000259399,3.0,0.0,4.0,42.5706,0.0,0.0,13.0,3.0,4.0,0.0,3.0,0.230769230769231
-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%29,17.0,86.0,2.8374,1.0,1.0,18.0,13.4320987654321,1.0,5.76,145.57,0.0,1.0,3.48444444444444,0.0,10.0,0.0,248.178997039795,3.0,10.0,6.0,61.8308,0.0,0.0,18.0,2.0,6.0,0.0,9.0,0.166666666666667
-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%2C17H2,19.0,90.0,3.139,0.0,0.0,20.0,15.39,1.0,8.3232,52.32,0.0,0.0,5.12,0.0,12.0,0.0,238.180994033813,5.0,12.0,3.0,76.6129,0.0,0.0,20.0,0.0,3.0,0.0,11.0,0.25
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,11.0,50.0,2.1266,1.0,0.0,11.0,9.09090909090909,0.0,4.13265306122449,55.05,0.0,0.0,2.21453287197232,0.0,5.0,0.0,146.080996513367,2.0,6.0,3.0,41.816,0.0,0.0,11.0,0.0,1.0,0.0,4.0,0.181818181818182
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,11.0,50.0,1.9433,0.0,0.0,11.0,9.09090909090909,0.0,4.13265306122449,32.67,0.0,0.0,2.5,0.0,7.0,1.0,147.087996482849,2.0,6.0,3.0,40.598,0.0,0.0,11.0,0.0,3.0,0.0,6.0,0.181818181818182
-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%29,56.0,314.0,5.75040000000001,0.0,0.0,61.0,45.5253963988175,4.0,17.40234375,397.28,0.0,6.0,10.3834990593926,0.0,27.0,0.0,820.647989273071,9.0,24.0,16.0,195.8148,0.0,4.0,61.0,0.0,20.0,8.0,26.0,0.147540983606557
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,4.0,12.0,-0.1903,0.0,0.0,3.0,4.0,3.0,1.33333333333333,88.67,0.0,2.0,0.0,0.0,2.0,0.0,72.0920009613037,0.0,0.0,3.0,20.9001,1.0,0.0,3.0,0.0,3.0,0.0,1.0,0.0
-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%29,43.0,256.0,4.06100000000001,0.0,2.0,49.0,31.5918367346939,4.0,11.3126101586284,122.9,5.0,4.0,4.74542758279783,0.0,16.0,1.0,614.28598690033,5.0,10.0,8.0,160.3826,1.0,0.0,49.0,5.0,8.0,0.0,15.0,0.102040816326531
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,13.0,66.0,2.8345,1.0,0.0,14.0,9.55102040816327,0.0,4.02216066481994,100.09,0.0,0.0,2.08333333333333,0.0,7.0,0.0,192.154997825623,2.0,10.0,3.0,48.638,0.0,0.0,14.0,2.0,3.0,0.0,6.0,0.142857142857143
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,9.0,42.0,-0.5666,0.0,1.0,9.0,7.11111111111111,1.0,2.72222222222222,82.33,0.0,1.0,1.46938775510204,0.0,5.0,0.0,126.05099773407,1.0,0.0,6.0,22.9322,0.0,0.0,9.0,1.0,6.0,0.0,4.0,0.111111111111111
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,10.0,42.0,1.8718,0.0,0.0,10.0,8.1,0.0,4.7603305785124,32.67,3.0,0.0,3.11111111111111,0.0,6.0,0.0,128.089997291565,1.0,0.0,3.0,38.2332,0.0,0.0,10.0,1.0,3.0,0.0,5.0,0.1
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,24.0,1.5182,0.0,0.0,5.0,6.0,0.0,1.63265306122449,0.0,0.0,0.0,5.33333333333333,0.0,3.0,4.0,100.013996124268,1.0,0.0,0.0,12.03,0.0,0.0,5.0,0.0,0.0,0.0,2.0,0.2
-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%2C1-2H3,19.0,92.0,3.4564,0.0,0.0,20.0,15.39,1.0,7.69526627218935,44.48,0.0,0.0,4.5,0.0,11.0,0.0,238.180994033813,4.0,12.0,3.0,79.3284,0.0,0.0,20.0,0.0,3.0,0.0,10.0,0.2
-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%2C1H3,18.0,100.0,2.3526,0.0,0.0,20.0,13.005,1.0,4.83555555555556,60.16,0.0,0.0,1.98347107438017,0.0,8.0,0.0,226.169994354248,0.0,12.0,3.0,68.8984,0.0,0.0,20.0,0.0,3.0,0.0,7.0,0.0
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,14.0,70.0,4.6604,0.0,0.0,15.0,10.5155555555556,0.0,4.68,0.0,0.0,0.0,2.75,0.0,7.0,2.0,215.037994384766,1.0,12.0,0.0,61.898,0.0,0.0,15.0,0.0,0.0,0.0,6.0,0.0666666666666667
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,8.0,30.0,0.8747,0.0,0.0,7.0,8.0,0.0,3.9375,20.31,0.0,0.0,2.8125,0.0,4.0,0.0,102.071997642517,3.0,0.0,2.0,33.602,0.0,0.0,7.0,0.0,2.0,0.0,3.0,0.428571428571429
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,5.0,14.0,0.257,0.0,1.0,4.0,5.0,1.0,4.0,37.3,0.0,1.0,4.0,0.0,4.0,0.0,68.0309982299805,1.0,0.0,2.0,17.8328,0.0,0.0,4.0,0.0,2.0,0.0,3.0,0.25
-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%2C6H2,13.0,64.0,1.8378,0.0,0.0,14.0,9.55102040816327,0.0,4.48148148148148,45.56,0.0,0.0,2.08333333333333,0.0,7.0,0.0,166.118996620178,2.0,6.0,4.0,46.4932,0.0,0.0,14.0,2.0,4.0,0.0,6.0,0.142857142857143
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,10.0,40.0,-0.1611,1.0,0.0,9.0,10.0,2.0,4.7603305785124,114.37,0.0,2.0,4.48,0.0,6.0,0.0,142.053997993469,4.0,0.0,7.0,33.5824,2.0,0.0,9.0,0.0,5.0,0.0,5.0,0.444444444444444
-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%29,14.0,78.0,1.2951,0.0,0.0,16.0,9.2421875,2.0,3.53875236294896,56.94,0.0,2.0,1.546875,0.0,7.0,0.0,176.137996673584,0.0,15.0,2.0,52.9034,0.0,0.0,16.0,3.0,3.0,0.0,6.0,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,36.0,1.9222,0.0,0.0,8.0,6.125,1.0,2.52,26.02,0.0,0.0,1.8,0.0,5.0,1.0,121.525997161865,0.0,6.0,1.0,35.8644,0.0,0.0,8.0,0.0,1.0,0.0,4.0,0.0
-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%2C1-3H3,28.0,138.0,4.579,0.0,0.0,30.0,22.68,1.0,12.0,13.67,1.0,1.0,6.76,0.0,14.0,0.0,342.291991233826,8.0,18.0,1.0,120.8397,1.0,0.0,30.0,0.0,1.0,0.0,13.0,0.266666666666667
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,12.0,56.0,0.4815,1.0,0.0,12.0,10.0833333333333,0.0,4.296875,85.95,0.0,1.0,2.77777777777778,0.0,7.0,0.0,162.079996109009,2.0,6.0,3.0,40.281,0.0,1.0,12.0,0.0,2.0,0.0,6.0,0.166666666666667
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,5.0,16.0,0.7077,0.0,1.0,4.0,5.0,2.0,2.25,44.08,0.0,2.0,4.0,0.0,3.0,0.0,66.0389986038208,1.0,0.0,2.0,20.5525,0.0,0.0,4.0,0.0,2.0,0.0,2.0,0.25
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,9.0,40.0,1.4801,0.0,0.0,9.0,7.11111111111111,0.0,3.2396694214876,32.67,1.0,0.0,1.70414201183432,0.0,5.0,0.0,116.078997612,1.0,0.0,3.0,33.5942,0.0,0.0,9.0,1.0,3.0,0.0,4.0,0.111111111111111
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,5.0,14.0,0.7614,0.0,0.0,4.0,5.0,0.0,4.0,17.07,0.0,0.0,4.0,0.0,4.0,0.0,64.0429983139038,1.0,0.0,1.0,20.878,0.0,0.0,4.0,0.0,1.0,0.0,3.0,0.25
-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%29,21.0,108.0,1.7829,0.0,0.0,23.0,15.8790170132325,2.0,7.51300728407908,79.06,0.0,2.0,3.50459707950243,0.0,10.0,0.0,266.198994636536,5.0,16.0,4.0,78.8254,0.0,0.0,23.0,2.0,5.0,0.0,9.0,0.217391304347826
-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%2C1-2H3,18.0,86.0,1.2942,0.0,0.0,19.0,14.409972299169,1.0,7.55555555555556,48.81,0.0,1.0,4.89795918367347,0.0,8.0,0.0,242.241996765137,6.0,11.0,2.0,79.4177,1.0,0.0,19.0,2.0,3.0,0.0,7.0,0.315789473684211
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,9.0,34.0,0.4321,0.0,1.0,8.0,9.0,2.0,4.83950617283951,76.75,0.0,2.0,3.55555555555556,0.0,5.0,1.0,129.049997329712,4.0,0.0,5.0,28.8315,1.0,0.0,8.0,0.0,5.0,0.0,4.0,0.5
-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,19.0,98.0,6.4955,0.0,0.0,20.0,15.39,0.0,6.18549346016647,0.0,0.0,0.0,3.98615916955017,0.0,10.0,5.0,345.418991088867,3.0,12.0,0.0,85.037,0.0,0.0,20.0,0.0,0.0,0.0,9.0,0.15
-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%29,19.0,94.0,-1.8507,0.0,2.0,20.0,15.39,4.0,7.1358024691358,108.2,0.0,4.0,5.12,0.0,10.0,0.0,252.144994735718,4.0,0.0,6.0,59.5068,2.0,0.0,20.0,2.0,6.0,0.0,9.0,0.2
-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%2C1-2H3,17.0,80.0,2.3943,0.0,0.0,17.0,15.0588235294118,0.0,6.80529300567108,84.42,0.0,0.0,5.0176,0.0,11.0,0.0,244.186996459961,6.0,6.0,6.0,62.786,0.0,0.0,17.0,0.0,6.0,2.0,10.0,0.352941176470588
-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%29,29.0,158.0,3.9196,0.0,0.0,31.0,23.6586888657648,1.0,8.859375,172.62,0.0,3.0,5.25777777777778,0.0,12.0,0.0,420.338994026184,4.0,12.0,7.0,103.472,0.0,2.0,31.0,0.0,9.0,4.0,11.0,0.129032258064516
-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%2C1-6H3,44.0,242.0,4.3232,0.0,0.0,49.0,33.884214910454,2.0,14.6319444444444,118.98,1.0,2.0,6.43681025275899,0.0,20.0,0.0,568.367985725403,10.0,16.0,9.0,159.4301,1.0,0.0,49.0,3.0,9.0,0.0,19.0,0.204081632653061
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,13.0,66.0,2.6662,1.0,0.0,14.0,9.55102040816327,0.0,4.02216066481994,58.71,0.0,0.0,1.92,0.0,6.0,0.0,168.110996246338,1.0,11.0,3.0,50.565,0.0,0.0,14.0,1.0,1.0,0.0,5.0,0.0714285714285714
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,16.0,76.0,0.2911,0.0,0.0,16.0,14.0625,0.0,6.07438016528926,100.23,0.0,0.0,3.02972651605232,0.0,8.0,0.0,216.115996360779,5.0,5.0,8.0,55.2945,0.0,0.0,16.0,1.0,9.0,0.0,7.0,0.3125
-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%29,18.0,98.0,3.5059,0.0,1.0,20.0,13.005,1.0,5.17479191438763,49.66,0.0,1.0,2.4,0.0,9.0,0.0,226.169994354248,1.0,12.0,3.0,70.7083,0.0,0.0,20.0,0.0,3.0,0.0,8.0,0.05
-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%29,23.0,116.0,4.816,0.0,2.0,24.0,19.3263888888889,2.0,8.39273356401384,107.7,0.0,2.0,5.5,0.0,14.0,0.0,316.252994537354,4.0,12.0,6.0,89.1756,0.0,0.0,24.0,0.0,6.0,2.0,13.0,0.166666666666667
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,18.0,68.0,5.3007,0.0,0.0,17.0,18.0,0.0,15.0588235294118,32.67,12.0,0.0,15.0,0.0,16.0,0.0,224.177994728088,14.0,0.0,3.0,79.503,0.0,0.0,17.0,0.0,3.0,0.0,15.0,0.823529411764706
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,9.0,34.0,-0.5451,0.0,2.0,8.0,9.0,3.0,4.83950617283951,96.98,0.0,3.0,3.55555555555556,0.0,5.0,0.0,126.05099773407,4.0,0.0,6.0,29.9423,1.0,0.0,8.0,0.0,6.0,0.0,4.0,0.5
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,7.0,30.0,1.995,0.0,0.0,7.0,5.14285714285714,0.0,2.34375,0.0,0.0,0.0,1.5,0.0,4.0,0.0,84.076997756958,0.0,6.0,0.0,31.179,0.0,0.0,7.0,0.0,0.0,0.0,3.0,0.0
-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%2C1-4H3,26.0,132.0,1.1616,0.0,1.0,27.0,22.2908093278464,2.0,9.46745562130178,94.34,1.0,2.0,5.51770095793419,0.0,10.0,0.0,338.209991455078,0.0,0.0,6.0,92.9477,1.0,0.0,27.0,2.0,6.0,0.0,9.0,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,5.0,16.0,0.7317,0.0,0.0,4.0,5.0,0.0,2.25,41.11,0.0,0.0,4.0,0.0,3.0,0.0,68.0349988937378,0.0,0.0,2.0,20.071,0.0,0.0,4.0,0.0,2.0,0.0,2.0,0.0
-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%29,19.0,84.0,2.0432,0.0,0.0,19.0,17.0526315789474,0.0,9.8336483931947,43.37,0.0,1.0,6.81656804733728,0.0,12.0,2.0,285.064992904663,9.0,6.0,2.0,78.7265,0.0,1.0,19.0,0.0,3.0,0.0,11.0,0.473684210526316
-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%29,16.0,80.0,2.455,0.0,1.0,17.0,12.4567474048443,1.0,5.55765595463138,106.39,0.0,1.0,3.02972651605232,0.0,9.0,0.0,228.191997528076,3.0,10.0,6.0,62.9018,1.0,0.0,17.0,1.0,7.0,0.0,8.0,0.176470588235294
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,7.0,32.0,0.7088,0.0,0.0,7.0,5.14285714285714,1.0,1.85185185185185,56.62,0.0,1.0,0.96,0.0,3.0,0.0,108.125,0.0,5.0,2.0,30.46,0.0,0.0,7.0,1.0,3.0,0.0,2.0,0.0
-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%29,15.0,74.0,2.7624,0.0,1.0,16.0,11.484375,1.0,5.36507936507936,41.82,0.0,1.0,2.76543209876543,0.0,8.0,0.0,190.136995315552,2.0,11.0,3.0,60.5638,0.0,0.0,16.0,0.0,3.0,0.0,7.0,0.125
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,10.0,52.0,1.1209,0.0,0.0,11.0,6.69421487603306,1.0,2.56,38.69,0.0,1.0,1.2409972299169,1.0,5.0,0.0,132.073996543884,0.0,6.0,3.0,34.2298,0.0,0.0,11.0,1.0,3.0,0.0,4.0,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,7.0,30.0,2.34,0.0,0.0,7.0,5.14285714285714,0.0,2.34375,0.0,0.0,0.0,1.5,0.0,4.0,1.0,107.518997192383,0.0,6.0,0.0,31.452,0.0,0.0,7.0,0.0,0.0,0.0,3.0,0.0
-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%29,20.0,96.0,1.2275,0.0,0.0,21.0,16.3718820861678,5.0,8.44444444444444,220.4,0.0,3.0,5.7315296566077,0.0,13.0,0.0,316.356000900269,8.0,10.0,9.0,86.6239,2.0,0.0,21.0,2.0,11.0,0.0,12.0,0.380952380952381
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,10.0,38.0,-1.51,0.0,0.0,9.0,10.0,1.0,5.76,93.07,0.0,1.0,5.53086419753086,0.0,7.0,0.0,150.137998580933,5.0,0.0,2.0,42.1196,0.0,1.0,9.0,0.0,3.0,0.0,6.0,0.555555555555556
-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%29,52.0,282.0,8.5472,0.0,0.0,57.0,41.6288088642659,4.0,18.0697278911565,300.12,0.0,3.0,10.5024005486968,0.0,27.0,0.0,710.563988685608,9.0,30.0,14.0,193.9072,0.0,2.0,57.0,0.0,16.0,4.0,26.0,0.157894736842105
-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%29,26.0,128.0,1.7483,0.0,1.0,28.0,20.7270408163265,3.0,11.1111111111111,79.87,1.0,3.0,6.84297520661157,0.0,17.0,0.0,330.241992950439,8.0,11.0,4.0,98.3364,1.0,0.0,28.0,2.0,5.0,0.0,16.0,0.285714285714286
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,15.0,72.0,0.4597,0.0,0.0,16.0,11.484375,0.0,5.915,82.33,0.0,0.0,3.5,0.0,9.0,0.0,232.244998931885,3.0,0.0,6.0,60.5334,0.0,0.0,16.0,2.0,6.0,0.0,8.0,0.1875
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,5.0,16.0,1.7485,0.0,0.0,4.0,5.0,0.0,2.25,0.0,0.0,0.0,4.0,0.0,3.0,0.0,60.0549983978271,1.0,0.0,0.0,25.011,0.0,0.0,4.0,0.0,0.0,0.0,2.0,0.25
-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%2C1-3H3,23.0,130.0,-0.240499999999999,0.0,2.0,25.0,17.8112,3.0,6.06375,97.5,1.0,3.0,2.80612244897959,0.0,8.0,0.0,302.176992416382,0.0,0.0,6.0,78.0545,1.0,0.0,25.0,3.0,6.0,0.0,7.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,10.0,48.0,2.194,0.0,0.0,10.0,8.1,1.0,2.93877551020408,26.02,0.0,0.0,1.75,0.0,5.0,0.0,122.105997085571,0.0,6.0,1.0,45.0654,0.0,0.0,10.0,0.0,1.0,0.0,4.0,0.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,6.0,20.0,0.693,0.0,0.0,5.0,6.0,0.0,3.2,26.3,0.0,0.0,5.33333333333333,0.0,4.0,0.0,80.0419979095459,2.0,0.0,2.0,21.963,0.0,0.0,5.0,0.0,2.0,0.0,3.0,0.4
-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%29,13.0,54.0,-6.879,0.0,0.0,12.0,13.0,1.0,6.45333333333333,124.83,0.0,4.0,8.33333333333333,0.0,6.0,0.0,182.066995620728,6.0,0.0,3.0,34.7782,1.0,3.0,12.0,0.0,6.0,0.0,5.0,0.5
-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%29,15.0,84.0,1.6035,0.0,0.0,17.0,10.1730103806228,2.0,3.7856,56.94,0.0,2.0,1.64571428571429,0.0,7.0,0.0,188.148996353149,0.0,15.0,2.0,57.6404,0.0,0.0,17.0,3.0,3.0,0.0,6.0,0.0
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,10.0,42.0,1.552,0.0,0.0,9.0,10.0,0.0,4.0,32.67,0.0,0.0,5.53086419753086,0.0,5.0,3.0,149.050995826721,4.0,0.0,3.0,29.097,0.0,0.0,9.0,0.0,3.0,0.0,4.0,0.444444444444444
-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%29,11.0,44.0,-1.0504,0.0,1.0,10.0,11.0,1.0,5.625,75.96,0.0,2.0,7.90123456790123,0.0,7.0,0.0,148.076996803284,4.0,0.0,4.0,38.6783,0.0,1.0,10.0,0.0,5.0,0.0,6.0,0.4
-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%29,21.0,98.0,1.5092,0.0,1.0,21.0,19.047619047619,5.0,9.20918367346939,113.04,1.0,5.0,9.58579881656805,0.0,14.0,3.0,289.155993461609,9.0,5.0,5.0,70.3366,2.0,0.0,21.0,1.0,6.0,0.0,13.0,0.428571428571429
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,10.0,48.0,3.3524,0.0,0.0,10.0,8.1,1.0,2.93877551020408,20.23,0.0,1.0,1.75,1.0,5.0,3.0,194.423995018005,0.0,6.0,1.0,43.1368,0.0,0.0,10.0,0.0,1.0,0.0,4.0,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,5.0,22.0,-0.0667,0.0,0.0,5.0,3.2,0.0,1.0,26.3,0.0,0.0,0.444444444444444,0.0,3.0,0.0,68.0309982299805,0.0,0.0,2.0,15.576,0.0,0.0,5.0,1.0,2.0,0.0,2.0,0.0
-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%29,15.0,84.0,2.4371,0.0,0.0,17.0,10.1730103806228,3.0,3.7856,55.43,0.0,3.0,1.64571428571429,0.0,7.0,0.0,186.152996063232,0.0,15.0,1.0,60.7471,0.0,0.0,17.0,2.0,1.0,0.0,6.0,0.0
-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%29,19.0,106.0,1.327,0.0,2.0,21.0,13.9591836734694,2.0,5.080078125,77.54,0.0,2.0,2.49215792320173,0.0,10.0,0.0,242.172994613647,1.0,6.0,5.0,66.6002,0.0,0.0,21.0,2.0,5.0,0.0,9.0,0.0476190476190476
-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%2C1-2H3,26.0,154.0,1.5576,0.0,3.0,29.0,19.3222354340071,3.0,6.25,94.83,6.0,3.0,2.48601989116157,0.0,12.0,0.0,332.225991249084,2.0,0.0,5.0,95.0484,0.0,0.0,29.0,0.0,5.0,0.0,11.0,0.0689655172413793
-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%29,19.0,102.0,3.182,1.0,1.0,21.0,13.9591836734694,2.0,5.78,118.68,0.0,2.0,2.88,0.0,10.0,0.0,266.216996192932,2.0,11.0,5.0,68.9229,0.0,0.0,21.0,2.0,4.0,0.0,9.0,0.0952380952380952
-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%2C7-10H2,24.0,130.0,3.6913,1.0,0.0,27.0,17.4156378600823,0.0,7.70914127423823,112.31,0.0,0.0,3.75887573964497,0.0,11.0,0.0,328.267994880676,3.0,16.0,6.0,91.5052,0.0,0.0,27.0,3.0,5.0,0.0,10.0,0.111111111111111
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,5.0,16.0,-3.0218,0.0,0.0,4.0,5.0,1.0,2.25,67.77,0.0,1.0,4.0,0.0,3.0,0.0,70.0269985198975,1.0,0.0,1.0,15.5826,0.0,1.0,4.0,0.0,2.0,0.0,2.0,0.25
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,10.0,48.0,1.1599,1.0,0.0,10.0,8.1,0.0,2.93877551020408,63.64,0.0,0.0,1.55017301038062,0.0,5.0,0.0,134.073997497559,1.0,5.0,3.0,36.767,0.0,0.0,10.0,1.0,2.0,0.0,4.0,0.1
-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,21.0,164.0,5.8616,0.0,0.0,25.0,13.44,0.0,2.22222222222222,0.0,0.0,0.0,0.473372781065089,0.0,6.0,11.0,510.092987060547,0.0,0.0,0.0,92.452,0.0,0.0,25.0,0.0,0.0,0.0,5.0,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,5.0,16.0,0.2294,0.0,0.0,4.0,5.0,0.0,2.25,32.67,0.0,0.0,4.0,0.0,3.0,0.0,68.0349988937378,1.0,0.0,3.0,19.482,0.0,0.0,4.0,0.0,3.0,0.0,2.0,0.25
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,11.0,50.0,0.7793,0.0,0.0,10.0,11.0,0.0,3.6,36.6,0.0,0.0,1.97530864197531,0.0,4.0,0.0,161.059998512268,3.0,0.0,4.0,48.6675,0.0,0.0,10.0,0.0,4.0,0.0,3.0,0.3
-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%29,13.0,60.0,0.0689000000000001,0.0,0.0,13.0,11.0769230769231,2.0,5.0242214532872,99.73,0.0,1.0,3.32409972299169,0.0,7.0,0.0,172.106997489929,3.0,5.0,6.0,45.3086,0.0,0.0,13.0,1.0,6.0,0.0,6.0,0.230769230769231
-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%2C1-2H3,44.0,240.0,5.41540000000001,0.0,2.0,48.0,35.3107638888889,2.0,14.6319444444444,104.14,6.0,2.0,6.95155709342561,0.0,24.0,2.0,601.291984558105,13.0,6.0,7.0,171.9546,0.0,0.0,48.0,0.0,7.0,0.0,23.0,0.270833333333333
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,14.0,68.0,4.04356,0.0,0.0,14.0,12.0714285714286,0.0,4.68,47.58,0.0,0.0,2.02040816326531,0.0,6.0,4.0,265.913993835449,0.0,6.0,2.0,55.912,0.0,0.0,14.0,0.0,2.0,0.0,5.0,0.0
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,11.0,44.0,-0.2686,0.0,2.0,10.0,11.0,2.0,5.625,73.13,0.0,2.0,6.4,0.0,6.0,0.0,148.076996803284,5.0,0.0,5.0,40.7296,0.0,0.0,10.0,0.0,5.0,0.0,5.0,0.5
-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%2C4-5H2,15.0,84.0,3.3698,1.0,0.0,17.0,10.1730103806228,0.0,3.7856,45.82,0.0,0.0,1.55555555555556,0.0,6.0,0.0,190.136995315552,1.0,11.0,2.0,60.178,0.0,0.0,17.0,0.0,0.0,0.0,5.0,0.0588235294117647
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,12.0,46.0,0.1149,0.0,2.0,11.0,12.0,2.0,7.63888888888889,85.49,0.0,2.0,5.32544378698225,0.0,8.0,1.0,185.525996208191,6.0,0.0,6.0,45.2376,1.0,0.0,11.0,0.0,6.0,0.0,7.0,0.545454545454545
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,6.0,20.0,0.5157,0.0,1.0,5.0,6.0,2.0,3.2,53.31,0.0,2.0,5.33333333333333,0.0,4.0,0.0,82.0379981994629,2.0,0.0,3.0,21.9815,0.0,0.0,5.0,0.0,3.0,0.0,3.0,0.4
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,5.0,22.0,0.7952,0.0,0.0,5.0,3.2,0.0,1.0,12.53,1.0,0.0,0.326530612244898,0.0,3.0,0.0,64.0429983139038,1.0,0.0,1.0,20.031,0.0,0.0,5.0,1.0,1.0,0.0,2.0,0.2
-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%29,25.0,128.0,4.3926,0.0,0.0,27.0,19.7530864197531,1.0,9.27392257121987,63.68,2.0,1.0,5.04166666666667,0.0,12.0,2.0,363.114991188049,5.0,12.0,4.0,96.5842,0.0,0.0,27.0,1.0,4.0,0.0,11.0,0.185185185185185
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,10.0,44.0,1.8856,0.0,0.0,10.0,8.1,2.0,4.0,61.69,0.0,2.0,2.28571428571429,0.0,7.0,0.0,132.077997207642,2.0,6.0,4.0,37.3062,0.0,0.0,10.0,0.0,4.0,0.0,6.0,0.2
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,8.0,34.0,0.4091,0.0,0.0,8.0,6.125,0.0,3.11111111111111,41.9,0.0,0.0,1.8,0.0,5.0,0.0,108.055997848511,1.0,0.0,4.0,25.3732,0.0,0.0,8.0,1.0,4.0,0.0,4.0,0.125
-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%2C1H3,21.0,126.0,5.5532,0.0,0.0,25.0,13.44,0.0,5.0,0.0,0.0,0.0,1.92627824019025,0.0,10.0,0.0,252.230993270874,0.0,21.0,0.0,91.105,0.0,0.0,25.0,0.0,0.0,0.0,9.0,0.0
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,12.0,54.0,2.2021,0.0,0.0,12.0,10.0833333333333,0.0,4.88888888888889,62.1,0.0,0.0,2.77777777777778,0.0,8.0,0.0,158.095996856689,3.0,6.0,5.0,46.095,0.0,0.0,12.0,0.0,5.0,0.0,7.0,0.25
-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%2C1-6H2,17.0,102.0,-1.0058,0.0,0.0,20.0,10.88,0.0,3.74609781477627,43.17,0.0,0.0,1.41964689904934,0.0,7.0,0.0,218.150995254517,3.0,0.0,5.0,53.1826,0.0,0.0,20.0,3.0,5.0,0.0,6.0,0.15
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,10.0,38.0,1.7617,0.0,0.0,9.0,10.0,0.0,5.76,26.3,3.0,0.0,7.0,0.0,7.0,0.0,128.085996627808,5.0,0.0,2.0,40.611,0.0,0.0,9.0,0.0,2.0,0.0,6.0,0.555555555555556
-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%29,20.0,104.0,3.9848,1.0,1.0,21.0,16.3718820861678,1.0,6.40582726326743,132.68,0.0,1.0,4.25,0.0,11.0,3.0,303.17699432373,4.0,10.0,5.0,64.4168,0.0,0.0,21.0,2.0,5.0,0.0,10.0,0.19047619047619
-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%2C3-4H2,16.0,86.0,2.8514,0.0,0.0,17.0,12.4567474048443,0.0,4.3491124260355,62.68,0.0,0.0,2.48828125,0.0,7.0,3.0,292.5299949646,2.0,0.0,4.0,62.8682,0.0,0.0,17.0,1.0,4.0,0.0,6.0,0.117647058823529
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,3.0,6.0,-0.00140000000000001,0.0,1.0,2.0,3.0,1.0,2.0,20.23,0.0,1.0,0.0,0.0,2.0,0.0,40.0209989547729,0.0,0.0,1.0,12.7598,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0
-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%2C1H3,25.0,134.0,0.2374,0.0,2.0,27.0,19.7530864197531,3.0,7.935,97.5,0.0,3.0,3.70408163265306,0.0,9.0,0.0,326.198991775513,1.0,0.0,6.0,87.1925,1.0,0.0,27.0,3.0,6.0,0.0,8.0,0.037037037037037
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,14.0,70.0,2.518,0.0,0.0,15.0,10.5155555555556,2.0,4.68,52.04,0.0,0.0,2.75,0.0,9.0,0.0,172.14599609375,1.0,12.0,2.0,60.7028,0.0,0.0,15.0,0.0,2.0,0.0,8.0,0.0666666666666667
-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%29,58.0,326.0,5.1616,0.0,0.0,63.0,47.4784580498866,6.0,17.8752,437.74,0.0,8.0,10.52734375,2.0,27.0,0.0,852.645988464355,9.0,24.0,18.0,199.1444,0.0,4.0,63.0,0.0,22.0,8.0,26.0,0.142857142857143
-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%2C21-22H2,22.0,114.0,3.7987,0.0,0.0,24.0,16.84375,3.0,7.71349862258953,75.89,0.0,1.0,4.30839002267574,0.0,10.0,0.0,270.22999382019,2.0,12.0,3.0,93.7375,0.0,0.0,24.0,0.0,3.0,0.0,9.0,0.0833333333333333
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,7.0,30.0,1.3906,0.0,0.0,7.0,5.14285714285714,1.0,2.34375,32.59,2.0,1.0,1.18518518518519,0.0,4.0,0.0,90.0609979629517,0.0,0.0,2.0,27.6895,0.0,0.0,7.0,0.0,2.0,0.0,3.0,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,15.0,74.0,2.6433,0.0,0.0,16.0,11.484375,2.0,5.36507936507936,61.27,0.0,0.0,3.5,0.0,10.0,0.0,188.144995689392,2.0,12.0,3.0,61.7828,0.0,0.0,16.0,0.0,3.0,0.0,9.0,0.125
-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%2C1H3,16.0,88.0,3.1768,0.0,0.0,18.0,11.1111111111111,1.0,4.3491124260355,48.39,0.0,0.0,1.86121256391527,0.0,8.0,0.0,202.147994995117,1.0,15.0,2.0,64.6844,0.0,0.0,18.0,1.0,3.0,0.0,7.0,0.0555555555555556
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,15.0,72.0,3.5061,0.0,0.0,16.0,11.484375,0.0,5.915,32.67,0.0,0.0,2.98224852071006,0.0,8.0,0.0,188.144995689392,3.0,12.0,3.0,60.818,0.0,0.0,16.0,0.0,2.0,0.0,7.0,0.1875
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,12.0,62.0,2.0042,0.0,0.0,13.0,8.59171597633136,2.0,3.39506172839506,52.04,0.0,0.0,1.5625,0.0,5.0,0.0,148.123996734619,0.0,11.0,2.0,52.7728,0.0,0.0,13.0,0.0,2.0,0.0,4.0,0.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,6.0,20.0,1.2465,0.0,0.0,5.0,6.0,1.0,3.2,32.59,1.0,1.0,3.0,0.0,4.0,0.0,78.0499982833862,1.0,0.0,2.0,25.1865,0.0,0.0,5.0,0.0,2.0,0.0,3.0,0.2
-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%2C1-4H3,20.0,100.0,3.0496,0.0,0.0,21.0,16.3718820861678,0.0,7.31985731272295,23.55,0.0,0.0,4.25,0.0,12.0,0.0,248.199994087219,4.0,12.0,3.0,84.9705,0.0,0.0,21.0,0.0,3.0,0.0,11.0,0.19047619047619
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,3.0,6.0,0.2052,0.0,0.0,2.0,3.0,0.0,2.0,17.07,0.0,0.0,0.0,0.0,2.0,0.0,40.0209989547729,0.0,0.0,1.0,11.738,0.0,0.0,2.0,0.0,1.0,0.0,1.0,0.0
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,5.0,20.0,2.1072,0.0,0.0,4.0,5.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,3.0,113.925996780396,0.0,0.0,0.0,21.219,0.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,12.0,44.0,1.5424,0.0,1.0,11.0,12.0,1.0,9.09090909090909,52.9,2.0,1.0,7.43801652892562,0.0,9.0,0.0,156.099996566772,8.0,0.0,4.0,48.5958,0.0,0.0,11.0,0.0,4.0,0.0,8.0,0.727272727272727
-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%29,16.0,72.0,1.0488,0.0,0.0,16.0,14.0625,3.0,7.35,53.16,0.0,3.0,5.26446280991736,0.0,11.0,0.0,202.151995658875,6.0,6.0,4.0,64.9436,0.0,0.0,16.0,0.0,4.0,0.0,10.0,0.375
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,9.0,40.0,1.7526,0.0,0.0,9.0,7.11111111111111,0.0,3.2396694214876,3.24,0.0,0.0,2.0,0.0,5.0,0.0,110.094997406006,1.0,6.0,1.0,40.769,0.0,0.0,9.0,0.0,1.0,0.0,4.0,0.111111111111111
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,16.0,88.0,2.5478,0.0,0.0,18.0,11.1111111111111,0.0,4.3491124260355,52.58,0.0,0.0,1.86121256391527,0.0,7.0,0.0,208.127994537354,1.0,15.0,2.0,58.808,0.0,0.0,18.0,2.0,4.0,0.0,6.0,0.0555555555555556
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,9.0,34.0,0.6486,0.0,1.0,8.0,9.0,2.0,4.83950617283951,76.75,0.0,2.0,3.55555555555556,0.0,5.0,0.0,122.062997817993,4.0,0.0,5.0,33.0535,1.0,0.0,8.0,0.0,5.0,0.0,4.0,0.5
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,10.0,38.0,1.1462,0.0,0.0,9.0,10.0,0.0,5.76,58.97,0.0,0.0,3.70247933884298,0.0,6.0,0.0,136.065997123718,5.0,0.0,5.0,35.197,0.0,0.0,9.0,0.0,5.0,0.0,5.0,0.555555555555556
-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%29,18.0,90.0,3.6422,1.0,0.0,19.0,14.409972299169,1.0,6.43786982248521,124.48,0.0,1.0,3.99583766909469,0.0,11.0,0.0,256.201996803284,4.0,10.0,5.0,71.0437,0.0,0.0,19.0,2.0,5.0,0.0,10.0,0.210526315789474
-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%29,28.0,146.0,1.8128,0.0,1.0,30.0,22.68,2.0,9.87128177393186,119.25,0.0,3.0,5.3890306122449,1.0,14.0,1.0,385.673990249634,5.0,12.0,6.0,100.4916,0.0,1.0,30.0,1.0,7.0,0.0,13.0,0.166666666666667
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,9.0,34.0,-1.0472,0.0,2.0,8.0,9.0,2.0,4.83950617283951,73.13,0.0,2.0,4.5,0.0,6.0,0.0,124.054997444153,4.0,0.0,5.0,31.5176,0.0,0.0,8.0,0.0,5.0,0.0,5.0,0.5
-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%29,16.0,90.0,1.2375,0.0,0.0,18.0,11.1111111111111,2.0,4.03292181069959,70.35,0.0,2.0,1.76454293628809,0.0,7.0,0.0,202.155996322632,0.0,15.0,3.0,60.9574,0.0,0.0,18.0,2.0,4.0,0.0,6.0,0.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,9.0,36.0,0.7472,0.0,2.0,8.0,9.0,2.0,3.92,40.46,0.0,2.0,2.0,0.0,4.0,2.0,251.860996246338,4.0,0.0,2.0,44.1926,0.0,0.0,8.0,0.0,2.0,0.0,3.0,0.5
-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%2C7-10H2,25.0,128.0,2.5807,1.0,2.0,27.0,19.7530864197531,2.0,9.27392257121987,143.54,0.0,2.0,4.6464,0.0,11.0,0.0,344.266994476318,7.0,16.0,7.0,98.0576,0.0,0.0,27.0,2.0,6.0,0.0,10.0,0.259259259259259
-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%29,14.0,72.0,1.1736,1.0,0.0,15.0,10.5155555555556,2.0,4.24489795918367,124.63,0.0,2.0,2.34319526627219,0.0,8.0,0.0,192.089996337891,2.0,10.0,4.0,43.2324,0.0,0.0,15.0,2.0,4.0,0.0,7.0,0.133333333333333
-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%29,16.0,80.0,0.648,1.0,1.0,17.0,12.4567474048443,1.0,5.55765595463138,107.15,0.0,1.0,3.25,0.0,9.0,0.0,216.111995697021,3.0,5.0,6.0,51.7322,1.0,0.0,17.0,2.0,5.0,0.0,8.0,0.176470588235294
-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%2C2-5H3,29.0,146.0,1.5084,0.0,0.0,30.0,25.2622222222222,1.0,11.0394808004327,100.41,1.0,1.0,6.49108367626886,0.0,11.0,0.0,378.230990409851,3.0,0.0,7.0,102.4009,1.0,0.0,30.0,2.0,7.0,0.0,10.0,0.1
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,4.0,10.0,0.69598,0.0,0.0,3.0,4.0,0.0,3.0,23.79,0.0,0.0,4.0,0.0,3.0,0.0,50.0399990081787,0.0,0.0,1.0,15.81,0.0,0.0,3.0,0.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,5.0,16.0,1.9249,0.0,0.0,4.0,5.0,0.0,2.25,0.0,0.0,0.0,4.0,0.0,3.0,1.0,83.496997833252,1.0,0.0,0.0,25.19,0.0,0.0,4.0,0.0,0.0,0.0,2.0,0.25
-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%29,14.0,72.0,2.2471,1.0,0.0,15.0,10.5155555555556,2.0,4.24489795918367,126.84,0.0,2.0,2.34319526627219,0.0,8.0,0.0,206.161997795105,2.0,10.0,3.0,51.0484,0.0,0.0,15.0,2.0,3.0,0.0,7.0,0.133333333333333
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,9.0,40.0,1.2774,0.0,0.0,9.0,7.11111111111111,1.0,3.2396694214876,35.25,0.0,0.0,1.70414201183432,0.0,5.0,0.0,114.082997322083,1.0,6.0,2.0,37.4064,0.0,0.0,9.0,0.0,2.0,0.0,4.0,0.111111111111111
-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%2C1-6H2,21.0,96.0,-4.0104,0.0,6.0,21.0,19.047619047619,6.0,9.9039780521262,169.77,0.0,6.0,5.0,0.0,8.0,0.0,288.134994506836,9.0,6.0,12.0,69.7788,0.0,0.0,21.0,1.0,12.0,0.0,7.0,0.428571428571429
-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%29,20.0,98.0,3.1476,0.0,1.0,21.0,16.3718820861678,2.0,7.85204081632653,74.05,0.0,2.0,5.37890625,0.0,12.0,0.0,254.183994293213,3.0,6.0,5.0,80.8015,0.0,0.0,21.0,0.0,5.0,0.0,11.0,0.142857142857143
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,16.0,60.0,4.5205,0.0,0.0,15.0,16.0,0.0,13.0666666666667,32.67,10.0,0.0,13.0,0.0,14.0,0.0,200.155995368958,12.0,0.0,3.0,70.269,0.0,0.0,15.0,0.0,3.0,0.0,13.0,0.8
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.0,10.0,1.464,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,3.0,2.0,94.9279975891113,1.0,0.0,0.0,21.44,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.333333333333333
-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%2C1-3H3,18.0,96.0,1.721,0.0,2.0,19.0,14.409972299169,2.0,5.17479191438763,83.83,1.0,2.0,2.28435455086258,0.0,8.0,0.0,236.137993812561,0.0,0.0,5.0,62.7916,0.0,0.0,19.0,1.0,5.0,0.0,7.0,0.0
-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,19.0,106.0,1.5788,0.0,0.0,21.0,13.9591836734694,3.0,5.080078125,94.83,0.0,3.0,2.08601177003169,3.0,8.0,0.0,248.148993492126,0.0,12.0,5.0,64.7434,0.0,0.0,21.0,0.0,5.0,0.0,7.0,0.0
-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%29,15.0,84.0,1.5341,0.0,0.0,17.0,10.1730103806228,2.0,3.7856,57.46,0.0,2.0,1.55555555555556,0.0,7.0,0.0,188.148996353149,0.0,15.0,2.0,58.4254,0.0,0.0,17.0,2.0,3.0,0.0,6.0,0.0
-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%2C1-3H3,21.0,100.0,1.2413,0.0,0.0,22.0,17.3553719008264,1.0,9.20918367346939,29.8,0.0,1.0,5.9504132231405,0.0,11.0,0.0,262.206994056702,7.0,12.0,3.0,88.0927,1.0,0.0,22.0,1.0,3.0,0.0,10.0,0.318181818181818
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,16.0,82.0,5.9672,0.0,0.0,17.0,12.4567474048443,0.0,5.10416666666667,0.0,0.0,0.0,2.83111111111111,0.0,9.0,4.0,285.943992614746,1.0,12.0,0.0,71.918,0.0,0.0,17.0,0.0,0.0,0.0,8.0,0.0588235294117647
-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%2C1-2H3,25.0,134.0,0.317300000000001,0.0,2.0,27.0,19.7530864197531,3.0,7.935,97.5,1.0,3.0,3.70408163265306,0.0,9.0,0.0,326.198991775513,1.0,0.0,6.0,87.2165,1.0,0.0,27.0,3.0,6.0,0.0,8.0,0.037037037037037
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,8.0,34.0,0.8676,0.0,0.0,8.0,6.125,0.0,3.11111111111111,32.67,0.0,0.0,1.8,0.0,5.0,0.0,104.067997932434,1.0,0.0,3.0,28.9052,0.0,0.0,8.0,1.0,3.0,0.0,4.0,0.125
-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%2C1-3H3,21.0,106.0,4.3374,0.0,0.0,22.0,17.3553719008264,0.0,7.51300728407908,35.53,0.0,0.0,4.73338203067933,0.0,13.0,1.0,287.636992454529,5.0,12.0,3.0,83.611,0.0,0.0,22.0,0.0,3.0,0.0,12.0,0.227272727272727
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,10.0,44.0,-0.3149,0.0,0.0,10.0,8.1,2.0,4.0,68.01,0.0,1.0,2.28571428571429,0.0,6.0,0.0,130.085997581482,2.0,6.0,4.0,35.8906,0.0,0.0,10.0,1.0,4.0,0.0,5.0,0.2
-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%2B1,50.0,264.0,8.3504,0.0,0.0,54.0,41.1694101508916,0.0,18.5562130177515,140.65,0.0,2.0,11.2753019575177,0.0,22.0,0.0,670.577987670898,12.0,24.0,6.0,196.6482,0.0,2.0,54.0,0.0,8.0,4.0,21.0,0.222222222222222
-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%2C1-2H3,26.0,142.0,0.136600000000001,0.0,2.0,28.0,20.7270408163265,2.0,7.78799351000541,122.49,1.0,2.0,3.68,0.0,9.0,0.0,342.197991371155,1.0,0.0,7.0,89.6208,1.0,0.0,28.0,3.0,7.0,0.0,8.0,0.0357142857142857
-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%29,35.0,196.0,4.2066,0.0,0.0,38.0,28.0193905817175,1.0,10.285,238.2,0.0,4.0,6.02770083102493,0.0,14.0,0.0,524.424993515015,5.0,17.0,9.0,118.6129,0.0,3.0,38.0,0.0,12.0,6.0,13.0,0.131578947368421
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,9.0,46.0,1.7579,0.0,0.0,10.0,5.76,0.0,2.31952662721893,12.53,0.0,0.0,0.996539792387543,0.0,5.0,0.0,112.086997032166,1.0,6.0,1.0,35.135,0.0,0.0,10.0,1.0,1.0,0.0,4.0,0.1
-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%29,14.0,64.0,0.6209,0.0,0.0,14.0,12.0714285714286,2.0,5.77777777777778,69.19,0.0,2.0,4.38781163434903,0.0,8.0,1.0,201.575996398926,2.0,6.0,3.0,54.7514,0.0,0.0,14.0,1.0,3.0,0.0,7.0,0.142857142857143
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,12.0,50.0,-0.7802,0.0,4.0,11.0,12.0,4.0,5.61224489795918,80.92,0.0,4.0,3.515625,0.0,7.0,2.0,295.869995117188,5.0,0.0,4.0,51.6152,0.0,0.0,11.0,0.0,4.0,0.0,6.0,0.454545454545455
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,9.0,40.0,1.4008,0.0,0.0,9.0,7.11111111111111,1.0,3.2396694214876,29.46,0.0,1.0,2.0,1.0,6.0,0.0,116.074996948242,1.0,6.0,2.0,34.6588,0.0,0.0,9.0,0.0,2.0,0.0,5.0,0.111111111111111
-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%29,20.0,100.0,3.7262,0.0,1.0,21.0,16.3718820861678,2.0,7.31985731272295,53.31,0.0,2.0,3.81440443213296,0.0,9.0,1.0,273.633993148804,4.0,12.0,3.0,78.9475,0.0,0.0,21.0,0.0,3.0,0.0,8.0,0.19047619047619
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,5.0,16.0,2.1489,0.0,0.0,4.0,5.0,0.0,2.25,0.0,0.0,0.0,4.0,0.0,3.0,1.0,83.496997833252,0.0,0.0,0.0,25.284,0.0,0.0,4.0,0.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,11.0,40.0,2.57,0.0,0.0,10.0,11.0,0.0,8.1,32.67,4.0,0.0,6.4,0.0,8.0,0.0,140.10099697113,7.0,0.0,3.0,47.184,0.0,0.0,10.0,0.0,3.0,0.0,7.0,0.7
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,7.0,22.0,-1.0124,0.0,2.0,6.0,7.0,2.0,6.0,49.69,0.0,2.0,6.0,0.0,6.0,0.0,96.040997505188,4.0,0.0,3.0,24.9906,0.0,0.0,6.0,0.0,3.0,0.0,5.0,0.666666666666667
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,50.0,2.0001,0.0,1.0,11.0,9.09090909090909,2.0,4.13265306122449,52.82,0.0,2.0,3.26530612244898,1.0,7.0,0.0,142.09299659729,1.0,6.0,3.0,43.5046,0.0,0.0,11.0,0.0,3.0,0.0,6.0,0.0909090909090909
-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%29,13.0,54.0,0.8494,0.0,2.0,12.0,13.0,2.0,6.45333333333333,85.49,0.0,2.0,5.33333333333333,0.0,7.0,1.0,197.536995887756,5.0,0.0,6.0,49.5606,1.0,0.0,12.0,0.0,6.0,0.0,6.0,0.416666666666667
-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%29,13.0,58.0,2.6932,0.0,1.0,13.0,11.0769230769231,1.0,5.671875,41.82,0.0,1.0,4.1522491349481,0.0,9.0,0.0,166.114995956421,3.0,6.0,3.0,53.0088,0.0,0.0,13.0,0.0,3.0,0.0,8.0,0.230769230769231
-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%29,21.0,110.0,2.3888,0.0,0.0,22.0,17.3553719008264,0.0,6.62993572084481,85.89,3.0,1.0,3.85484830458061,0.0,9.0,1.0,313.67699432373,3.0,6.0,4.0,75.9972,0.0,1.0,22.0,1.0,5.0,2.0,8.0,0.136363636363636
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,14.0,52.0,0.489099999999999,0.0,0.0,13.0,14.0,1.0,11.0769230769231,67.77,7.0,1.0,13.0909090909091,0.0,12.0,0.0,178.125995635986,10.0,0.0,1.0,57.1356,0.0,1.0,13.0,0.0,2.0,0.0,11.0,0.769230769230769
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,17.0,82.0,4.168,0.0,0.0,18.0,13.4320987654321,0.0,6.80529300567108,27.96,0.0,0.0,4.30178326474623,0.0,11.0,0.0,210.174995422363,3.0,12.0,3.0,71.387,0.0,0.0,18.0,0.0,3.0,0.0,10.0,0.166666666666667
-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%29,14.0,72.0,1.4666,1.0,0.0,15.0,10.5155555555556,1.0,4.24489795918367,118.11,0.0,1.0,2.34319526627219,1.0,8.0,0.0,194.08199596405,2.0,10.0,5.0,42.4868,0.0,0.0,15.0,2.0,5.0,0.0,7.0,0.133333333333333
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,8.0,36.0,0.851,0.0,0.0,8.0,6.125,2.0,2.52,52.04,0.0,0.0,1.48760330578512,0.0,4.0,0.0,100.079998016357,0.0,6.0,2.0,35.2668,0.0,0.0,8.0,0.0,2.0,0.0,3.0,0.0
-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%2C1-5H3,26.0,128.0,3.2375,0.0,0.0,27.0,22.2908093278464,1.0,10.518626734843,30.74,1.0,1.0,5.51770095793419,0.0,8.0,0.0,322.257991790771,9.0,12.0,2.0,108.5327,1.0,0.0,27.0,0.0,2.0,0.0,7.0,0.333333333333333
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,10.0,40.0,1.1186,0.0,1.0,9.0,10.0,2.0,4.7603305785124,76.75,2.0,2.0,4.48,0.0,5.0,0.0,134.073997497559,4.0,0.0,5.0,37.6945,1.0,0.0,9.0,0.0,5.0,0.0,4.0,0.444444444444444
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.0,30.0,1.0921,0.0,0.0,7.0,5.14285714285714,0.0,2.34375,30.21,0.0,0.0,1.18518518518519,0.0,4.0,0.0,92.0529975891113,1.0,5.0,1.0,24.0955,0.0,0.0,7.0,1.0,2.0,0.0,3.0,0.142857142857143
-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%29,19.0,86.0,-0.1265,0.0,0.0,19.0,17.0526315789474,1.0,9.03125,71.01,0.0,1.0,5.87755102040816,0.0,11.0,2.0,287.06099319458,8.0,6.0,2.0,78.3026,0.0,1.0,19.0,0.0,3.0,0.0,10.0,0.421052631578947
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,10.0,50.0,2.3218,0.0,0.0,10.0,8.1,0.0,2.56,17.07,3.0,0.0,2.28571428571429,0.0,4.0,0.0,124.097996711731,0.0,0.0,1.0,41.779,0.0,0.0,10.0,0.0,1.0,0.0,3.0,0.0
-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%29,30.0,164.0,5.8558,0.0,0.0,32.0,24.638671875,1.0,9.0944,176.11,0.0,3.0,5.50676378772112,1.0,13.0,0.0,432.34999370575,4.0,17.0,7.0,106.4566,0.0,2.0,32.0,0.0,9.0,4.0,12.0,0.125
-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%29,19.0,112.0,0.5641,0.0,0.0,20.0,15.39,0.0,4.01388888888889,80.26,0.0,2.0,1.36979785969084,0.0,6.0,6.0,384.812990188599,2.0,0.0,2.0,68.704,0.0,2.0,20.0,0.0,4.0,0.0,5.0,0.1
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,12.0,46.0,2.0429,0.0,1.0,11.0,12.0,2.0,7.63888888888889,76.75,4.0,2.0,6.25,0.0,8.0,0.0,158.095996856689,7.0,0.0,5.0,46.9985,1.0,0.0,11.0,0.0,5.0,0.0,7.0,0.636363636363636
-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%29,15.0,62.0,-2.3458,0.0,1.0,14.0,15.0,2.0,8.18685121107266,133.03,0.0,2.0,6.9757785467128,0.0,10.0,0.0,204.100996017456,7.0,0.0,6.0,52.2264,1.0,1.0,14.0,0.0,7.0,0.0,9.0,0.5
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,15.0,80.0,3.4349,0.0,0.0,16.0,11.484375,0.0,4.10763888888889,32.67,0.0,0.0,1.96875,0.0,6.0,0.0,188.144995689392,1.0,6.0,3.0,59.2462,0.0,0.0,16.0,1.0,3.0,0.0,5.0,0.0625
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,11.0,56.0,2.422,0.0,0.0,12.0,7.63888888888889,1.0,3.1640625,26.02,0.0,0.0,1.6,0.0,6.0,0.0,134.116996765137,0.0,11.0,1.0,48.3604,0.0,0.0,12.0,0.0,1.0,0.0,5.0,0.0
-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,17.0,92.0,3.0257,1.0,0.0,19.0,12.0554016620499,0.0,4.93827160493827,76.26,0.0,0.0,2.29072315558802,0.0,9.0,0.0,222.138995170593,2.0,15.0,3.0,61.716,0.0,0.0,19.0,3.0,3.0,0.0,8.0,0.105263157894737
-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%2C1-5H3,44.0,236.0,10.4663,0.0,0.0,48.0,35.3107638888889,0.0,15.48,29.54,20.0,0.0,7.84765625,0.0,25.0,2.0,585.339984893799,14.0,6.0,3.0,186.725,0.0,0.0,48.0,0.0,3.0,0.0,24.0,0.291666666666667
-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%29,18.0,78.0,-2.8439,0.0,5.0,17.0,18.0,5.0,8.99173553719008,163.25,0.0,5.0,5.68047337278106,0.0,10.0,0.0,250.101994514465,8.0,0.0,10.0,58.58,1.0,0.0,17.0,0.0,10.0,0.0,9.0,0.470588235294118
-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%2C1-2H3,24.0,110.0,3.7177,0.0,0.0,25.0,20.3136,0.0,12.3688888888889,46.15,3.0,0.0,7.42439737034332,0.0,16.0,0.0,308.203991889954,13.0,6.0,5.0,92.762,0.0,0.0,25.0,1.0,5.0,0.0,15.0,0.52
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,7.0,30.0,0.7015,0.0,0.0,7.0,5.14285714285714,0.0,2.34375,32.67,0.0,0.0,1.18518518518519,0.0,4.0,0.0,92.0569982528687,1.0,0.0,3.0,24.3822,0.0,0.0,7.0,1.0,3.0,0.0,3.0,0.142857142857143
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,8.0,34.0,0.6331,0.0,0.0,8.0,6.125,0.0,3.11111111111111,41.9,0.0,0.0,1.8,0.0,5.0,0.0,108.055997848511,1.0,0.0,4.0,25.4672,0.0,0.0,8.0,1.0,4.0,0.0,4.0,0.125
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,15.0,62.0,3.8223,0.0,0.0,15.0,13.0666666666667,0.0,9.2421875,32.67,8.0,0.0,6.9757785467128,0.0,8.0,0.0,188.144995689392,1.0,0.0,3.0,61.3182,0.0,0.0,15.0,1.0,3.0,0.0,7.0,0.0666666666666667
-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%2C4-5H2,22.0,116.0,0.735799999999999,0.0,1.0,24.0,16.84375,1.0,7.26643598615917,81.65,0.0,1.0,4.11032990805841,0.0,9.0,2.0,294.179993629456,5.0,16.0,5.0,70.2988,0.0,0.0,24.0,2.0,7.0,0.0,8.0,0.208333333333333
-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%29,14.0,64.0,1.1273,1.0,1.0,14.0,12.0714285714286,3.0,5.77777777777778,127.43,0.0,3.0,4.38781163434903,0.0,9.0,0.0,192.089996337891,4.0,5.0,6.0,48.6152,1.0,0.0,14.0,1.0,5.0,0.0,8.0,0.285714285714286
-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%2C1-2H3,18.0,90.0,1.7786,0.0,0.0,19.0,14.409972299169,0.0,6.43786982248521,52.98,0.0,0.0,3.32179930795848,0.0,10.0,0.0,230.161994934082,3.0,6.0,5.0,64.4639,0.0,0.0,19.0,1.0,5.0,0.0,9.0,0.157894736842105
-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%29,22.0,110.0,2.7788,1.0,2.0,23.0,18.3402646502836,2.0,8.203125,162.81,0.0,2.0,5.55149744338934,0.0,10.0,0.0,296.157994270325,4.0,11.0,9.0,77.1466,0.0,0.0,23.0,2.0,8.0,0.0,9.0,0.173913043478261
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,16.0,82.0,3.8248,0.0,0.0,17.0,12.4567474048443,2.0,5.10416666666667,52.04,0.0,0.0,2.83111111111111,0.0,9.0,2.0,243.05199432373,1.0,12.0,2.0,70.7228,0.0,0.0,17.0,0.0,2.0,0.0,8.0,0.0588235294117647
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,10.0,46.0,2.4264,1.0,0.0,10.0,8.1,0.0,3.40828402366864,45.82,0.0,0.0,2.28571428571429,0.0,6.0,0.0,130.081996917725,1.0,6.0,2.0,40.001,0.0,0.0,10.0,0.0,0.0,0.0,5.0,0.1
-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%2918,22.0,172.0,6.223,0.0,0.0,26.0,14.3520710059172,0.0,2.33333333333333,0.0,0.0,0.0,0.478710002519526,0.0,6.0,12.0,545.545986175537,0.0,0.0,0.0,97.546,0.0,0.0,26.0,0.0,0.0,0.0,5.0,0.0
-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%29,17.0,88.0,0.0883,0.0,0.0,18.0,13.4320987654321,0.0,5.32544378698225,75.02,0.0,1.0,2.56,0.0,8.0,0.0,220.142994880676,2.0,11.0,3.0,61.431,0.0,1.0,18.0,2.0,5.0,0.0,7.0,0.111111111111111
-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%29,15.0,76.0,2.1201,1.0,0.0,16.0,11.484375,2.0,4.88842975206612,138.14,0.0,1.0,2.57142857142857,0.0,9.0,0.0,220.168997764587,3.0,10.0,5.0,56.4481,0.0,0.0,16.0,2.0,5.0,0.0,8.0,0.1875
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,24.0,0.7355,0.0,0.0,6.0,7.0,0.0,4.16666666666667,26.3,0.0,0.0,3.84,0.0,5.0,0.0,92.0529975891113,3.0,0.0,2.0,26.83,0.0,0.0,6.0,0.0,2.0,0.0,4.0,0.5
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,8.0,28.0,-0.0213,0.0,0.0,7.0,8.0,1.0,5.14285714285714,4.44,0.0,1.0,5.0,0.0,6.0,2.0,144.96799659729,4.0,0.0,0.0,40.1947,1.0,0.0,7.0,0.0,0.0,0.0,5.0,0.571428571428571
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,9.0,32.0,-1.0456,0.0,2.0,8.0,9.0,2.0,6.125,73.13,0.0,2.0,4.5,0.0,6.0,0.0,124.054997444153,5.0,0.0,5.0,31.5396,0.0,0.0,8.0,0.0,5.0,0.0,5.0,0.625
-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%29,50.0,226.0,-3.49139999999999,0.0,3.0,49.0,50.0,4.0,27.5625,301.45,9.0,7.0,24.1229672532858,0.0,21.0,0.0,662.365983009338,31.0,0.0,11.0,170.6585,0.0,4.0,49.0,0.0,15.0,0.0,20.0,0.63265306122449
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,11.0,42.0,-0.491,0.0,2.0,10.0,11.0,2.0,6.69421487603306,73.13,0.0,2.0,5.28925619834711,0.0,7.0,0.0,148.076996803284,6.0,0.0,5.0,40.6576,0.0,0.0,10.0,0.0,5.0,0.0,6.0,0.6
-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%2C1-3H3,24.0,140.0,4.45,0.0,0.0,27.0,17.4156378600823,0.0,6.02055164954029,43.37,9.0,0.0,2.64412070759625,0.0,12.0,0.0,300.2279920578,2.0,0.0,3.0,92.264,0.0,0.0,27.0,0.0,3.0,0.0,11.0,0.0740740740740741
-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,18.0,100.0,6.1982,0.0,0.0,20.0,13.005,0.0,4.83555555555556,18.46,0.0,0.0,2.4,0.0,9.0,4.0,317.94199180603,0.0,12.0,2.0,73.072,0.0,0.0,20.0,1.0,2.0,0.0,8.0,0.0
-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%2C17H2,19.0,106.0,3.5692,0.0,0.0,21.0,13.9591836734694,1.0,5.080078125,60.16,0.0,0.0,2.08601177003169,0.0,8.0,2.0,373.966993331909,0.0,12.0,3.0,79.5614,0.0,0.0,21.0,0.0,3.0,0.0,7.0,0.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,36.0,0.4709,0.0,0.0,8.0,6.125,2.0,2.52,84.81,0.0,2.0,1.8,1.0,4.0,0.0,124.123999595642,0.0,6.0,4.0,30.9488,0.0,0.0,8.0,1.0,4.0,0.0,3.0,0.0
-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%29,20.0,94.0,-2.0775,0.0,5.0,20.0,18.05,5.0,8.44444444444444,155.41,0.0,5.0,4.49632653061224,0.0,11.0,1.0,297.565993309021,6.0,0.0,10.0,67.052,1.0,0.0,20.0,1.0,10.0,0.0,10.0,0.3
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,7.0,22.0,1.3176,0.0,0.0,6.0,7.0,0.0,6.0,17.07,0.0,0.0,6.0,0.0,6.0,0.0,88.0649976730347,2.0,0.0,1.0,30.018,0.0,0.0,6.0,0.0,1.0,0.0,5.0,0.333333333333333
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,7.0,24.0,0.47078,0.0,0.0,6.0,7.0,0.0,4.16666666666667,56.46,0.0,0.0,2.66666666666667,0.0,4.0,0.0,94.0529985427856,2.0,0.0,4.0,23.788,0.0,0.0,6.0,0.0,4.0,0.0,3.0,0.333333333333333
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,6.0,20.0,0.6195,0.0,0.0,5.0,6.0,0.0,3.2,32.67,0.0,0.0,3.0,0.0,4.0,0.0,80.0459985733032,2.0,0.0,3.0,24.099,0.0,0.0,5.0,0.0,3.0,0.0,3.0,0.4
-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%29,18.0,98.0,2.2551,0.0,0.0,19.0,14.409972299169,0.0,4.83555555555556,49.36,0.0,1.0,2.96296296296296,0.0,10.0,2.0,275.045992851257,4.0,6.0,2.0,68.6375,0.0,1.0,19.0,0.0,3.0,0.0,9.0,0.210526315789474
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,14.0,78.0,3.1682,0.0,0.0,16.0,9.2421875,1.0,3.53875236294896,39.16,0.0,0.0,1.546875,0.0,7.0,0.0,174.13799571991,0.0,15.0,1.0,58.1324,0.0,0.0,16.0,1.0,2.0,0.0,6.0,0.0
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,6.0,22.0,0.2629,1.0,0.0,5.0,6.0,0.0,2.22222222222222,49.06,0.0,0.0,3.0,0.0,3.0,0.0,84.0339984893799,1.0,0.0,3.0,22.849,0.0,0.0,5.0,0.0,1.0,0.0,2.0,0.2
-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%2C1-4H3,21.0,98.0,4.4678,0.0,0.0,21.0,19.047619047619,0.0,9.20918367346939,63.97,0.0,0.0,7.705112960761,0.0,14.0,1.0,311.680994033813,9.0,6.0,4.0,86.1335,0.0,0.0,21.0,0.0,4.0,0.0,13.0,0.428571428571429
-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%2C1-3H3,20.0,98.0,1.5062,0.0,0.0,21.0,16.3718820861678,1.0,7.85204081632653,26.56,0.0,1.0,4.49632653061224,0.0,9.0,0.0,248.199994087219,6.0,12.0,2.0,82.8967,1.0,0.0,21.0,1.0,2.0,0.0,8.0,0.285714285714286
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,12.0,48.0,0.4927,0.0,1.0,11.0,12.0,1.0,6.50887573964497,82.33,0.0,1.0,5.32544378698225,0.0,7.0,0.0,162.083996772766,5.0,0.0,6.0,43.7868,1.0,0.0,11.0,0.0,6.0,0.0,6.0,0.454545454545455
-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%2B1,17.0,84.0,1.5889,0.0,1.0,18.0,13.4320987654321,3.0,6.25,95.27,0.0,3.0,3.72889417360285,1.0,9.0,0.0,222.138995170593,4.0,11.0,4.0,60.1683,0.0,0.0,18.0,1.0,6.0,0.0,8.0,0.222222222222222
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,4.0,10.0,1.3824,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,3.0,2.0,94.9279975891113,0.0,0.0,0.0,19.482,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.0
-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%2B1,47.0,248.0,8.2844,0.0,0.0,51.0,38.2360630526721,0.0,17.4798273597298,137.41,0.0,2.0,10.5217391304348,0.0,22.0,0.0,632.548988342285,11.0,24.0,5.0,182.3212,0.0,2.0,51.0,0.0,7.0,4.0,21.0,0.215686274509804
-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%29,35.0,196.0,4.1754,0.0,0.0,38.0,28.0193905817175,1.0,10.285,238.2,0.0,4.0,6.02770083102493,0.0,14.0,0.0,524.424993515015,5.0,17.0,9.0,119.2899,0.0,3.0,38.0,0.0,12.0,6.0,13.0,0.131578947368421
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,64.0,1.8219,0.0,0.0,14.0,12.0714285714286,1.0,5.77777777777778,51.38,0.0,1.0,3.27272727272727,0.0,8.0,2.0,245.968996047974,5.0,0.0,4.0,56.9714,0.0,0.0,14.0,1.0,4.0,0.0,7.0,0.357142857142857
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,12.0,60.0,2.1438,0.0,0.0,13.0,8.59171597633136,0.0,3.80622837370242,18.46,0.0,0.0,1.8595041322314,0.0,7.0,0.0,152.107995986938,2.0,6.0,2.0,46.466,0.0,0.0,13.0,1.0,2.0,0.0,6.0,0.153846153846154
-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%2C3-6H2,19.0,94.0,0.6506,1.0,1.0,20.0,15.39,1.0,7.1358024691358,115.1,0.0,1.0,3.98615916955017,0.0,12.0,0.0,256.132994651794,5.0,5.0,7.0,61.4452,0.0,0.0,20.0,2.0,6.0,0.0,11.0,0.25
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,8.0,36.0,1.5772,0.0,0.0,8.0,6.125,1.0,2.52,26.02,0.0,0.0,1.48760330578512,0.0,4.0,0.0,98.0839977264404,0.0,6.0,1.0,35.5914,0.0,0.0,8.0,0.0,1.0,0.0,3.0,0.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,8.0,36.0,-0.3277,0.0,1.0,8.0,6.125,1.0,2.52,52.9,0.0,1.0,1.48760330578512,0.0,5.0,0.0,108.055997848511,1.0,0.0,4.0,25.772,0.0,0.0,8.0,1.0,4.0,0.0,4.0,0.125
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,12.0,48.0,-1.2962,0.0,3.0,11.0,12.0,3.0,6.50887573964497,93.36,0.0,3.0,6.25,0.0,7.0,0.0,164.075996398926,6.0,0.0,6.0,42.1414,0.0,0.0,11.0,0.0,6.0,0.0,6.0,0.545454545454545
-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%29,17.0,92.0,3.8657,0.0,1.0,19.0,12.0554016620499,1.0,4.93827160493827,32.59,0.0,1.0,2.41975308641975,0.0,9.0,0.0,210.170994758606,1.0,12.0,2.0,70.0818,0.0,0.0,19.0,0.0,2.0,0.0,8.0,0.0526315789473684
-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%2C1H3,23.0,108.0,4.0005,0.0,0.0,24.0,19.3263888888889,0.0,10.78,52.6,2.0,0.0,6.42804967129291,0.0,14.0,0.0,292.204992294312,9.0,12.0,4.0,87.194,0.0,0.0,24.0,0.0,4.0,0.0,13.0,0.375
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,8.0,34.0,2.249,0.0,0.0,8.0,6.125,0.0,3.11111111111111,0.0,0.0,0.0,1.8,0.0,5.0,0.0,96.0879974365234,1.0,6.0,0.0,35.82,0.0,0.0,8.0,0.0,0.0,0.0,4.0,0.125
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,9.0,40.0,2.3929,0.0,0.0,9.0,7.11111111111111,0.0,3.2396694214876,29.43,0.0,0.0,1.70414201183432,0.0,5.0,0.0,114.082997322083,1.0,6.0,2.0,36.634,0.0,0.0,9.0,0.0,2.0,0.0,4.0,0.111111111111111
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,4.0,10.0,1.3584,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,3.0,0.0,48.0439987182617,1.0,0.0,0.0,20.394,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.333333333333333
-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%2C2-3H3,25.0,144.0,4.0633,0.0,0.0,28.0,18.3673469387755,0.0,6.55785123966942,43.37,9.0,0.0,2.74934911242604,0.0,12.0,0.0,312.238991737366,2.0,0.0,3.0,95.423,0.0,0.0,28.0,0.0,3.0,0.0,11.0,0.0714285714285714
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,15.0,74.0,3.7145,0.0,0.0,16.0,11.484375,1.0,5.36507936507936,35.25,0.0,0.0,3.5,0.0,10.0,1.0,209.5909948349,2.0,12.0,2.0,62.3804,0.0,0.0,16.0,0.0,2.0,0.0,9.0,0.125
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,7.0,30.0,2.3524,0.0,0.0,6.0,7.0,0.0,1.85185185185185,0.0,0.0,0.0,2.66666666666667,0.0,3.0,5.0,151.921995162964,1.0,0.0,0.0,21.549,0.0,0.0,6.0,0.0,0.0,0.0,2.0,0.166666666666667
-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%29,20.0,110.0,3.7586,0.0,0.0,22.0,14.9173553719008,1.0,5.65289256198347,29.1,0.0,1.0,3.12244897959184,0.0,10.0,3.0,267.164992332458,3.0,12.0,2.0,69.3687,0.0,0.0,22.0,0.0,2.0,0.0,9.0,0.136363636363636
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,4.0,12.0,0.4161,1.0,0.0,3.0,4.0,0.0,1.33333333333333,45.82,0.0,0.0,0.0,0.0,2.0,0.0,58.015998840332,0.0,0.0,2.0,15.086,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0
-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%2C1-3H3,28.0,162.0,3.0236,0.0,0.0,32.0,19.93359375,1.0,7.6018325697626,96.59,0.0,1.0,2.92590027700831,1.0,10.0,0.0,368.211990356445,3.0,16.0,7.0,98.6928,0.0,0.0,32.0,3.0,8.0,0.0,9.0,0.09375
-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%2C7H2,14.0,68.0,2.2279,0.0,0.0,15.0,10.5155555555556,0.0,5.18559556786704,45.56,1.0,0.0,2.5344,0.0,7.0,0.0,178.129996299744,2.0,6.0,4.0,51.1102,0.0,0.0,15.0,2.0,4.0,0.0,6.0,0.133333333333333
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,11.0,52.0,1.4058,1.0,0.0,11.0,9.09090909090909,2.0,3.6,92.07,0.0,1.0,2.21453287197232,1.0,6.0,0.0,148.076996803284,1.0,6.0,4.0,41.3412,0.0,0.0,11.0,0.0,2.0,0.0,5.0,0.0909090909090909
-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%29,28.0,144.0,1.5463,0.0,0.0,30.0,22.68,2.0,10.3469387755102,149.03,0.0,3.0,6.49750096116878,0.0,16.0,0.0,384.287993431091,6.0,12.0,8.0,100.5129,0.0,1.0,30.0,1.0,9.0,2.0,15.0,0.2
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,11.0,48.0,2.2469,0.0,0.0,11.0,9.09090909090909,0.0,4.79289940828402,27.96,0.0,0.0,3.78698224852071,0.0,7.0,0.0,138.108997344971,2.0,6.0,3.0,44.645,0.0,0.0,11.0,0.0,3.0,0.0,6.0,0.181818181818182
-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,22.0,120.0,1.988,0.0,0.0,24.0,16.84375,5.0,6.48148148148148,131.36,0.0,5.0,3.16534777176177,5.0,10.0,0.0,292.157992362976,1.0,17.0,6.0,76.244,0.0,0.0,24.0,1.0,7.0,0.0,9.0,0.0416666666666667
-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%2920,21.0,164.0,4.6182,0.0,0.0,25.0,13.44,0.0,2.22222222222222,17.07,0.0,0.0,0.45,0.0,6.0,10.0,490.638987541199,0.0,0.0,1.0,88.116,0.0,0.0,25.0,0.0,1.0,0.0,5.0,0.0
-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%2C1H3,23.0,120.0,3.8385,1.0,0.0,25.0,17.8112,1.0,7.92,87.28,0.0,1.0,4.15879017013232,0.0,11.0,0.0,294.204993247986,3.0,12.0,5.0,90.6437,0.0,0.0,25.0,0.0,3.0,0.0,10.0,0.12
-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%29,18.0,86.0,2.2385,0.0,0.0,18.0,16.0555555555556,0.0,6.9632,49.36,3.0,1.0,5.26748971193416,0.0,10.0,0.0,228.161993980408,6.0,6.0,2.0,70.1195,0.0,1.0,18.0,0.0,3.0,0.0,9.0,0.333333333333333
-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%2C15H2,17.0,94.0,2.0442,0.0,0.0,19.0,12.0554016620499,1.0,4.59183673469388,60.16,0.0,0.0,1.96,0.0,8.0,0.0,214.158994674683,0.0,12.0,3.0,64.1614,0.0,0.0,19.0,0.0,3.0,0.0,7.0,0.0
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,9.0,42.0,2.6118,0.0,0.0,9.0,7.11111111111111,0.0,2.72222222222222,0.0,0.0,0.0,1.70414201183432,0.0,5.0,0.0,108.098997116089,0.0,6.0,0.0,40.653,0.0,0.0,9.0,0.0,0.0,0.0,4.0,0.0
-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%29,13.0,52.0,0.5034,0.0,2.0,12.0,13.0,2.0,7.40816326530612,85.49,0.0,2.0,6.12244897959184,0.0,8.0,1.0,197.536995887756,6.0,0.0,6.0,49.8326,1.0,0.0,12.0,0.0,6.0,0.0,7.0,0.5
-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%2C5-6H2,22.0,130.0,1.3205,0.0,1.0,25.0,15.5232,5.0,5.25,110.38,0.0,5.0,2.25921521997622,4.0,10.0,0.0,288.169992446899,0.0,12.0,6.0,75.535,0.0,0.0,25.0,1.0,6.0,0.0,9.0,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,3.0,6.0,1.4012,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,103.925998687744,0.0,0.0,0.0,19.468,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,17.0,78.0,2.5858,0.0,0.0,17.0,15.0588235294118,0.0,7.43801652892562,68.2,0.0,0.0,5.0176,0.0,9.0,0.0,224.130994796753,6.0,6.0,6.0,61.788,0.0,0.0,17.0,0.0,6.0,0.0,8.0,0.352941176470588
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,5.0,20.0,1.2796,0.0,0.0,5.0,3.2,0.0,1.44,13.14,0.0,0.0,0.64,0.0,2.0,0.0,64.0429983139038,0.0,5.0,0.0,18.708,0.0,0.0,5.0,1.0,1.0,0.0,1.0,0.0
-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%29,19.0,104.0,0.113599999999999,0.0,0.0,21.0,13.9591836734694,0.0,5.41311134235172,80.59,0.0,1.0,2.3801652892562,0.0,8.0,0.0,250.144993782043,2.0,11.0,4.0,65.022,0.0,1.0,21.0,2.0,6.0,0.0,7.0,0.0952380952380952
-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%29,16.0,78.0,2.4918,0.0,0.0,17.0,12.4567474048443,3.0,6.07438016528926,90.38,0.0,2.0,3.76923076923077,0.0,10.0,0.0,202.155996322632,2.0,12.0,4.0,61.6778,0.0,0.0,17.0,1.0,4.0,0.0,9.0,0.117647058823529
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,26.0,-0.3602,0.0,0.0,6.0,4.16666666666667,2.0,1.63265306122449,63.19,0.0,2.0,0.979591836734694,0.0,3.0,0.0,96.1140003204346,0.0,0.0,3.0,23.9281,1.0,0.0,6.0,1.0,3.0,0.0,2.0,0.0
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,10.0,38.0,-0.155,0.0,2.0,9.0,10.0,3.0,5.76,96.98,0.0,3.0,4.48,0.0,6.0,0.0,138.061997413635,5.0,0.0,6.0,34.5593,1.0,0.0,9.0,0.0,6.0,0.0,5.0,0.555555555555556
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,10.0,42.0,4.581,0.0,0.0,9.0,10.0,0.0,4.0,0.0,0.0,0.0,3.11111111111111,0.0,5.0,5.0,237.319993972778,1.0,0.0,0.0,48.991,0.0,0.0,9.0,0.0,0.0,0.0,4.0,0.111111111111111
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,11.0,52.0,1.4058,1.0,0.0,11.0,9.09090909090909,2.0,3.6,92.07,0.0,1.0,2.21453287197232,1.0,5.0,0.0,148.076996803284,1.0,6.0,4.0,41.3412,0.0,0.0,11.0,0.0,2.0,0.0,4.0,0.0909090909090909
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,6.0,20.0,0.0806800000000001,0.0,0.0,5.0,6.0,0.0,3.2,56.46,0.0,0.0,3.0,0.0,4.0,0.0,82.0419988632202,1.0,0.0,4.0,19.171,0.0,0.0,5.0,0.0,4.0,0.0,3.0,0.2
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,7.0,26.0,0.4636,0.0,0.0,6.0,7.0,1.0,3.06122448979592,54.4,0.0,1.0,2.66666666666667,0.0,4.0,0.0,108.125,1.0,0.0,3.0,36.032,1.0,0.0,6.0,0.0,3.0,0.0,3.0,0.166666666666667
-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%29,22.0,114.0,2.6158,1.0,1.0,24.0,16.84375,2.0,7.71349862258953,135.33,0.0,2.0,3.92561983471074,0.0,11.0,0.0,304.245995521545,4.0,16.0,5.0,85.7445,0.0,0.0,24.0,2.0,4.0,0.0,10.0,0.166666666666667
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,68.0,4.5446,0.0,0.0,16.0,17.0,0.0,11.1111111111111,54.57,6.0,0.0,9.679012345679,0.0,10.0,0.0,239.10199546814,12.0,0.0,4.0,70.1865,0.0,0.0,16.0,0.0,4.0,0.0,9.0,0.75
-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%2C1H3,22.0,112.0,4.5228,0.0,0.0,24.0,16.84375,0.0,8.203125,45.56,0.0,0.0,4.30839002267574,0.0,13.0,0.0,274.217993736267,4.0,17.0,4.0,91.311,0.0,0.0,24.0,1.0,4.0,0.0,12.0,0.166666666666667
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,24.0,1.7875,0.0,0.0,5.0,6.0,0.0,1.63265306122449,0.0,0.0,0.0,5.33333333333333,0.0,3.0,4.0,116.468996047974,1.0,0.0,0.0,16.775,0.0,0.0,5.0,0.0,0.0,0.0,2.0,0.2
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,9.0,40.0,2.118,1.0,0.0,9.0,7.11111111111111,0.0,3.2396694214876,45.82,0.0,0.0,2.0,0.0,5.0,0.0,118.070997238159,1.0,6.0,2.0,35.264,0.0,0.0,9.0,0.0,0.0,0.0,4.0,0.111111111111111
-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%2C1-3H3,16.0,78.0,0.4931,0.0,1.0,16.0,14.0625,4.0,5.55765595463138,77.3,0.0,3.0,5.26446280991736,2.0,8.0,0.0,206.135994911194,4.0,6.0,3.0,63.4108,1.0,0.0,16.0,0.0,3.0,0.0,7.0,0.25
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,9.0,42.0,0.9871,1.0,0.0,9.0,7.11111111111111,2.0,2.72222222222222,113.7,0.0,2.0,1.70414201183432,0.0,5.0,0.0,142.118999481201,1.0,5.0,3.0,33.3464,0.0,0.0,9.0,1.0,2.0,0.0,4.0,0.111111111111111
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,8.0,34.0,-0.0621,0.0,0.0,8.0,6.125,0.0,3.11111111111111,41.9,0.0,0.0,1.8,0.0,5.0,0.0,108.055997848511,1.0,0.0,4.0,25.9672,0.0,0.0,8.0,1.0,4.0,0.0,4.0,0.125
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,9.0,46.0,2.4328,0.0,0.0,10.0,5.76,0.0,2.31952662721893,13.14,0.0,0.0,0.996539792387543,0.0,4.0,0.0,112.086997032166,0.0,10.0,0.0,36.214,0.0,0.0,10.0,1.0,1.0,0.0,3.0,0.0
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,9.0,32.0,1.7898,0.0,0.0,8.0,9.0,0.0,6.125,32.67,2.0,0.0,4.5,0.0,6.0,0.0,116.078997612,5.0,0.0,3.0,37.95,0.0,0.0,8.0,0.0,3.0,0.0,5.0,0.625
-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%2C1-4H3,19.0,94.0,3.4094,0.0,0.0,20.0,15.39,0.0,7.1358024691358,6.48,0.0,0.0,4.5,0.0,12.0,0.0,232.200994491577,4.0,12.0,2.0,84.344,0.0,0.0,20.0,0.0,2.0,0.0,11.0,0.2
-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%2C6H2,14.0,70.0,1.0762,0.0,0.0,15.0,10.5155555555556,0.0,4.68,58.13,0.0,0.0,2.34319526627219,0.0,7.0,0.0,182.11799621582,2.0,6.0,4.0,49.7922,0.0,0.0,15.0,2.0,4.0,0.0,6.0,0.133333333333333
-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%29,16.0,80.0,3.0523,1.0,1.0,17.0,12.4567474048443,1.0,5.55765595463138,132.68,0.0,1.0,3.02972651605232,0.0,10.0,0.0,234.171997070312,3.0,10.0,5.0,59.4188,0.0,0.0,17.0,2.0,5.0,0.0,9.0,0.176470588235294
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,4.0,10.0,0.8291,0.0,0.0,3.0,4.0,0.0,3.0,9.23,0.0,0.0,4.0,0.0,3.0,1.0,75.4739980697632,1.0,0.0,1.0,17.729,0.0,0.0,3.0,0.0,1.0,0.0,2.0,0.333333333333333
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,11.0,44.0,0.1478,0.0,0.0,10.0,11.0,0.0,5.625,66.81,0.0,0.0,6.4,0.0,6.0,0.0,148.076996803284,5.0,0.0,5.0,38.73,0.0,0.0,10.0,0.0,5.0,0.0,5.0,0.5
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,6.0,22.0,-0.46,0.0,0.0,5.0,6.0,0.0,2.22222222222222,40.13,0.0,1.0,3.0,0.0,3.0,2.0,126.925996780396,1.0,0.0,1.0,21.1875,0.0,1.0,5.0,0.0,2.0,0.0,2.0,0.2
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,12.0,60.0,2.3678,0.0,0.0,13.0,8.59171597633136,0.0,3.80622837370242,18.46,1.0,0.0,1.8595041322314,0.0,7.0,0.0,152.107995986938,2.0,6.0,2.0,46.56,0.0,0.0,13.0,1.0,2.0,0.0,6.0,0.153846153846154
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,10.0,46.0,0.8596,0.0,0.0,10.0,8.1,2.0,3.40828402366864,61.27,0.0,0.0,1.99111111111111,0.0,6.0,0.0,128.089997291565,1.0,6.0,3.0,41.8188,0.0,0.0,10.0,0.0,3.0,0.0,5.0,0.1
-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%2C16-17H2,17.0,86.0,3.7486,0.0,0.0,18.0,13.4320987654321,2.0,5.76,52.04,0.0,0.0,3.48444444444444,0.0,10.0,2.0,255.062994003296,2.0,12.0,2.0,74.5348,0.0,0.0,18.0,0.0,2.0,0.0,9.0,0.111111111111111
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,10.0,38.0,1.2627,0.0,1.0,9.0,10.0,2.0,5.76,76.75,2.0,2.0,4.48,0.0,6.0,0.0,134.073997497559,5.0,0.0,5.0,37.7645,1.0,0.0,9.0,0.0,5.0,0.0,5.0,0.555555555555556
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,10.0,46.0,1.5858,0.0,0.0,10.0,8.1,1.0,3.40828402366864,35.25,0.0,0.0,1.99111111111111,0.0,6.0,0.0,126.093997001648,1.0,6.0,2.0,42.1434,0.0,0.0,10.0,0.0,2.0,0.0,5.0,0.1
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,16.0,76.0,3.0605,0.0,0.0,16.0,14.0625,0.0,6.07438016528926,35.53,0.0,0.0,4.42361111111111,0.0,10.0,1.0,227.581994056702,5.0,6.0,3.0,62.792,0.0,0.0,16.0,0.0,3.0,0.0,9.0,0.3125
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,13.0,48.0,3.3502,0.0,0.0,12.0,13.0,0.0,10.0833333333333,32.67,6.0,0.0,8.33333333333333,0.0,10.0,0.0,164.122996330261,9.0,0.0,3.0,56.418,0.0,0.0,12.0,0.0,3.0,0.0,9.0,0.75
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,9.0,42.0,1.5044,0.0,0.0,9.0,7.11111111111111,2.0,2.72222222222222,52.04,0.0,0.0,1.70414201183432,0.0,5.0,1.0,135.532997131348,0.0,6.0,2.0,40.2768,0.0,0.0,9.0,0.0,2.0,0.0,4.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,9.0,42.0,1.4062,0.0,0.0,9.0,7.11111111111111,2.0,2.72222222222222,40.46,0.0,2.0,1.70414201183432,2.0,5.0,0.0,116.074996948242,0.0,6.0,2.0,34.5086,0.0,0.0,9.0,0.0,2.0,0.0,4.0,0.0
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,6.0,20.0,0.9366,0.0,0.0,5.0,6.0,0.0,3.2,69.67,0.0,0.0,3.0,0.0,4.0,0.0,102.992999076843,2.0,0.0,3.0,21.6245,0.0,0.0,5.0,0.0,3.0,0.0,3.0,0.4
-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%29,17.0,92.0,2.0479,0.0,0.0,19.0,12.0554016620499,2.0,4.93827160493827,57.46,0.0,2.0,2.29072315558802,0.0,9.0,0.0,212.17099571228,1.0,16.0,2.0,66.3554,0.0,0.0,19.0,2.0,3.0,0.0,8.0,0.0526315789473684
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,9.0,32.0,0.1481,0.0,1.0,8.0,9.0,1.0,6.125,52.9,0.0,1.0,4.5,0.0,6.0,0.0,120.066997528076,5.0,0.0,4.0,34.6508,0.0,0.0,8.0,0.0,4.0,0.0,5.0,0.625
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,4.0,18.0,0.4051,0.0,0.0,4.0,2.25,0.0,0.48,12.53,0.0,0.0,0.16,0.0,2.0,0.0,52.0319986343384,0.0,0.0,1.0,15.414,0.0,0.0,4.0,1.0,1.0,0.0,1.0,0.0
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,12.0,48.0,-2.4155,0.0,2.0,11.0,12.0,3.0,6.50887573964497,103.57,0.0,2.0,6.25,0.0,8.0,0.0,164.075996398926,6.0,0.0,5.0,42.283,1.0,0.0,11.0,0.0,5.0,0.0,7.0,0.545454545454545
-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%2C1H3,15.0,66.0,1.5084,0.0,1.0,15.0,13.0666666666667,1.0,7.30246913580247,65.79,0.0,1.0,5.04,0.0,10.0,0.0,194.128995895386,6.0,6.0,5.0,56.8558,0.0,0.0,15.0,1.0,5.0,0.0,9.0,0.4
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,36.0,-0.1122,0.0,0.0,8.0,6.125,2.0,2.52,66.24,0.0,2.0,1.8,2.0,4.0,0.0,108.055997848511,0.0,6.0,4.0,25.3616,0.0,0.0,8.0,1.0,4.0,0.0,3.0,0.0
-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%29,17.0,86.0,1.0365,1.0,1.0,18.0,13.4320987654321,1.0,5.76,107.15,0.0,1.0,3.48444444444444,0.0,10.0,0.0,228.122995376587,3.0,5.0,6.0,56.3272,1.0,0.0,18.0,2.0,5.0,0.0,9.0,0.166666666666667
-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%2C1H3,21.0,98.0,2.7778,0.0,0.0,22.0,17.3553719008264,1.0,9.9039780521262,13.67,0.0,1.0,6.328125,0.0,12.0,1.0,281.656992912292,8.0,12.0,1.0,90.2287,1.0,0.0,22.0,0.0,1.0,0.0,11.0,0.363636363636364
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,14.0,66.0,4.102,0.0,0.0,15.0,10.5155555555556,0.0,5.77777777777778,24.72,0.0,0.0,3.59183673469388,0.0,9.0,0.0,172.14599609375,2.0,12.0,2.0,57.06,0.0,0.0,15.0,0.0,2.0,0.0,8.0,0.133333333333333
-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,18.0,94.0,7.274,0.0,0.0,19.0,14.409972299169,0.0,5.55102040816327,0.0,0.0,0.0,2.65927977839335,0.0,9.0,6.0,356.849990844727,1.0,12.0,0.0,81.938,0.0,0.0,19.0,0.0,0.0,0.0,8.0,0.0526315789473684
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,6.0,18.0,2.0202,0.0,0.0,5.0,6.0,0.0,5.0,0.0,0.0,0.0,5.33333333333333,0.0,5.0,2.0,118.949996948242,2.0,0.0,0.0,30.58,0.0,0.0,5.0,0.0,0.0,0.0,4.0,0.4
-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%29,16.0,90.0,2.7455,0.0,0.0,18.0,11.1111111111111,3.0,4.03292181069959,55.43,0.0,3.0,1.67521367521368,0.0,7.0,0.0,198.163995742798,0.0,15.0,1.0,65.4841,0.0,0.0,18.0,2.0,1.0,0.0,6.0,0.0
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,9.0,42.0,-1.8906,0.0,0.0,9.0,7.11111111111111,6.0,2.72222222222222,118.92,0.0,6.0,2.0,0.0,4.0,0.0,120.074998855591,0.0,6.0,3.0,27.0582,0.0,0.0,9.0,1.0,3.0,0.0,3.0,0.0
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,3.0,6.0,1.5248,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,103.925998687744,0.0,0.0,0.0,19.124,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,6.0,1.3687,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,1.0,59.4749984741211,0.0,0.0,0.0,16.05,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,24.0,1.6866,0.0,0.0,6.0,4.16666666666667,0.0,2.22222222222222,0.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,72.0659980773926,0.0,6.0,0.0,26.442,0.0,0.0,6.0,0.0,0.0,0.0,2.0,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,7.0,36.0,0.5694,0.0,0.0,7.0,5.14285714285714,0.0,1.2396694214876,26.3,2.0,0.0,0.666666666666667,0.0,3.0,0.0,92.0529975891113,0.0,0.0,2.0,24.74,0.0,0.0,7.0,1.0,2.0,0.0,2.0,0.0
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,10.0,38.0,-0.6571,0.0,2.0,9.0,10.0,2.0,5.76,73.13,0.0,2.0,5.53086419753086,0.0,6.0,0.0,136.065997123718,5.0,0.0,5.0,36.1346,0.0,0.0,9.0,0.0,5.0,0.0,5.0,0.555555555555556
-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%2C1-4H3,24.0,138.0,3.8845,0.0,0.0,27.0,17.4156378600823,0.0,6.31065759637188,40.46,0.0,0.0,2.82333333333333,0.0,10.0,0.0,302.223992347717,1.0,16.0,3.0,96.988,0.0,0.0,27.0,2.0,4.0,0.0,9.0,0.037037037037037
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,12.0,0.5416,0.0,1.0,3.0,4.0,2.0,1.33333333333333,44.08,0.0,2.0,0.0,0.0,2.0,0.0,54.0279989242554,0.0,0.0,2.0,16.0295,0.0,0.0,3.0,0.0,2.0,0.0,1.0,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0,60.0,5.607,0.0,0.0,12.0,10.0833333333333,0.0,3.39506172839506,0.0,0.0,0.0,1.5625,0.0,5.0,6.0,284.783992767334,0.0,6.0,0.0,56.502,0.0,0.0,12.0,0.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,8.0,36.0,2.9934,0.0,0.0,8.0,6.125,0.0,2.52,0.0,0.0,0.0,1.8,0.0,5.0,2.0,142.971996307373,0.0,6.0,0.0,36.462,0.0,0.0,8.0,0.0,0.0,0.0,4.0,0.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,6.0,22.0,1.991,0.0,0.0,5.0,6.0,0.0,2.22222222222222,0.0,0.0,0.0,3.0,0.0,3.0,4.0,100.013996124268,0.0,0.0,0.0,11.458,0.0,0.0,5.0,0.0,0.0,0.0,2.0,0.0
-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%2C1-6H3,24.0,112.0,6.0811,0.0,0.0,24.0,22.0416666666667,0.0,10.87109375,26.3,4.0,0.0,8.79238754325259,0.0,15.0,0.0,296.239992141724,7.0,0.0,2.0,102.759,0.0,0.0,24.0,0.0,2.0,0.0,14.0,0.291666666666667
-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%2C1-2H3,20.0,98.0,4.8286,0.0,0.0,21.0,16.3718820861678,2.0,7.85204081632653,40.46,2.0,2.0,4.25,2.0,11.0,0.0,248.195993423462,4.0,12.0,2.0,83.6096,0.0,0.0,21.0,0.0,2.0,0.0,10.0,0.19047619047619
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,11.0,54.0,1.1582,0.0,1.0,11.0,9.09090909090909,1.0,3.1640625,46.53,0.0,1.0,1.6,0.0,5.0,3.0,214.410994529724,1.0,0.0,3.0,40.4718,0.0,0.0,11.0,1.0,3.0,0.0,4.0,0.0909090909090909
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,12.0,54.0,1.44,0.0,0.0,12.0,10.0833333333333,0.0,4.88888888888889,49.74,0.0,0.0,2.77777777777778,0.0,7.0,0.0,156.099996566772,3.0,6.0,4.0,44.3305,0.0,0.0,12.0,0.0,4.0,0.0,6.0,0.25
-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%2C1-2H3,16.0,82.0,3.1348,0.0,0.0,17.0,12.4567474048443,2.0,5.10416666666667,52.04,0.0,0.0,2.83111111111111,0.0,9.0,0.0,196.167995452881,1.0,12.0,2.0,70.1768,0.0,0.0,17.0,0.0,2.0,0.0,8.0,0.0588235294117647
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,16.0,82.0,2.7848,1.0,0.0,17.0,12.4567474048443,0.0,5.10416666666667,84.74,0.0,0.0,3.02972651605232,0.0,8.0,0.0,210.127995491028,2.0,11.0,4.0,58.03,0.0,0.0,17.0,2.0,3.0,0.0,7.0,0.117647058823529
-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%2C1-6H3,29.0,150.0,1.1109,0.0,2.0,30.0,25.2622222222222,3.0,10.08,106.73,0.0,3.0,5.25777777777778,0.0,14.0,0.0,378.230990409851,10.0,0.0,7.0,104.7925,1.0,0.0,30.0,2.0,7.0,0.0,13.0,0.333333333333333
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,12.0,48.0,3.0988,0.0,0.0,11.0,12.0,0.0,6.50887573964497,60.63,0.0,0.0,5.32544378698225,0.0,7.0,1.0,209.681999206543,6.0,0.0,3.0,62.97,0.0,0.0,11.0,0.0,3.0,0.0,6.0,0.545454545454545
-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%2C1H3,15.0,66.0,1.6577,0.0,0.0,15.0,13.0666666666667,0.0,7.30246913580247,62.63,0.0,0.0,5.04,0.0,10.0,0.0,194.128995895386,6.0,6.0,5.0,56.2265,0.0,0.0,15.0,1.0,5.0,0.0,9.0,0.4
-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%2C8-9H2,23.0,118.0,1.2879,1.0,0.0,25.0,17.8112,1.0,8.39273356401384,114.53,0.0,1.0,4.98866213151927,0.0,14.0,0.0,308.164993286133,5.0,5.0,7.0,75.8811,1.0,0.0,25.0,3.0,6.0,0.0,13.0,0.2
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.0,34.0,2.3296,0.0,0.0,8.0,6.125,0.0,3.11111111111111,0.0,0.0,0.0,1.8,0.0,5.0,0.0,96.0879974365234,1.0,6.0,0.0,36.533,0.0,0.0,8.0,0.0,0.0,0.0,4.0,0.125
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,8.0,28.0,0.9016,0.0,0.0,7.0,8.0,2.0,5.14285714285714,63.19,0.0,2.0,5.0,0.0,6.0,0.0,120.135999679565,3.0,0.0,3.0,40.6387,1.0,0.0,7.0,0.0,3.0,0.0,5.0,0.428571428571429
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,8.0,30.0,0.4825,0.0,1.0,7.0,8.0,2.0,3.9375,76.75,0.0,2.0,2.8125,0.0,4.0,0.0,110.051998138428,3.0,0.0,5.0,28.5305,1.0,0.0,7.0,0.0,5.0,0.0,3.0,0.428571428571429
-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%29,20.0,106.0,3.2366,0.0,0.0,22.0,14.9173553719008,1.0,6.40582726326743,87.08,0.0,1.0,3.12244897959184,0.0,10.0,0.0,274.239995956421,3.0,16.0,4.0,78.3442,0.0,0.0,22.0,2.0,4.0,0.0,9.0,0.136363636363636
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,8.0,28.0,-0.018,0.0,1.0,7.0,8.0,1.0,5.14285714285714,52.9,0.0,1.0,5.0,0.0,6.0,0.0,108.055997848511,4.0,0.0,4.0,30.1278,0.0,0.0,7.0,0.0,4.0,0.0,5.0,0.571428571428571
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,12.0,56.0,0.6574,0.0,0.0,12.0,10.0833333333333,0.0,4.296875,57.81,0.0,0.0,2.25,0.0,6.0,0.0,181.042997360229,3.0,0.0,5.0,41.7967,0.0,0.0,12.0,1.0,5.0,0.0,5.0,0.25
-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%29,17.0,84.0,2.7477,1.0,1.0,18.0,13.4320987654321,2.0,6.25,144.71,0.0,2.0,3.48444444444444,0.0,11.0,0.0,248.178997039795,4.0,10.0,6.0,63.3815,0.0,0.0,18.0,2.0,6.0,0.0,10.0,0.222222222222222
-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%29,13.0,58.0,1.99,0.0,1.0,13.0,11.0769230769231,3.0,5.671875,65.34,0.0,3.0,4.1522491349481,0.0,9.0,0.0,168.110996246338,4.0,6.0,4.0,51.5892,1.0,0.0,13.0,0.0,4.0,0.0,8.0,0.307692307692308
-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%2C1-3H3,32.0,188.0,3.1069,0.0,2.0,36.0,23.7283950617284,2.0,8.29369797859691,93.06,8.0,2.0,3.22222222222222,0.0,15.0,0.0,408.279989242554,5.0,0.0,6.0,117.4836,0.0,0.0,36.0,1.0,6.0,0.0,14.0,0.138888888888889
-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%29,23.0,122.0,3.0621,0.0,0.0,25.0,17.8112,0.0,7.48611111111111,49.36,0.0,1.0,4.15879017013232,0.0,12.0,0.0,288.216992378235,4.0,12.0,2.0,88.0655,0.0,1.0,25.0,0.0,3.0,0.0,11.0,0.16
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,15.0,74.0,3.0022,0.0,0.0,16.0,11.484375,2.0,5.36507936507936,77.34,0.0,0.0,3.5,0.0,10.0,0.0,204.212997436523,2.0,12.0,3.0,65.8318,0.0,0.0,16.0,0.0,3.0,0.0,9.0,0.125
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,13.0,66.0,1.6347,0.0,1.0,14.0,9.55102040816327,1.0,4.02216066481994,38.69,0.0,1.0,1.92,0.0,7.0,0.0,168.106995582581,2.0,6.0,3.0,47.7218,0.0,0.0,14.0,1.0,3.0,0.0,6.0,0.142857142857143
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,6.0,24.0,1.0816,0.0,0.0,6.0,4.16666666666667,0.0,2.22222222222222,12.89,0.0,0.0,1.33333333333333,0.0,3.0,0.0,74.0619983673096,0.0,6.0,1.0,24.237,0.0,0.0,6.0,1.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,10.0,46.0,2.4264,1.0,0.0,10.0,8.1,0.0,3.40828402366864,45.82,0.0,0.0,1.99111111111111,0.0,5.0,0.0,130.081996917725,1.0,6.0,2.0,40.001,0.0,0.0,10.0,0.0,0.0,0.0,4.0,0.1
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,4.0,12.0,2.4547,0.0,0.0,3.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,2.0,3.0,251.722997665405,0.0,0.0,0.0,30.569,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,7.0,34.0,0.8173,0.0,0.0,7.0,5.14285714285714,0.0,1.5,51.75,0.0,0.0,1.18518518518519,0.0,3.0,0.0,116.096999168396,0.0,0.0,3.0,24.4,0.0,0.0,7.0,1.0,3.0,2.0,2.0,0.0
-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%29,13.0,60.0,-0.1391,0.0,0.0,13.0,11.0769230769231,2.0,5.0242214532872,80.59,0.0,3.0,3.7037037037037,2.0,8.0,0.0,172.094995498657,2.0,6.0,3.0,44.4991,0.0,1.0,13.0,0.0,4.0,0.0,7.0,0.153846153846154
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,11.0,54.0,1.7232,0.0,0.0,11.0,9.09090909090909,1.0,3.1640625,68.54,0.0,0.0,2.21453287197232,0.0,5.0,0.0,162.148998260498,1.0,6.0,3.0,42.5964,0.0,0.0,11.0,0.0,3.0,2.0,4.0,0.0909090909090909
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,15.0,72.0,3.8281,0.0,0.0,16.0,11.484375,1.0,5.915,41.46,0.0,1.0,3.5,0.0,10.0,0.0,188.144995689392,3.0,12.0,3.0,61.6217,0.0,0.0,16.0,0.0,2.0,0.0,9.0,0.1875
-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%29,14.0,66.0,0.4721,0.0,1.0,14.0,12.0714285714286,1.0,5.18559556786704,83.08,0.0,1.0,2.5344,0.0,7.0,0.0,186.109996795654,3.0,5.0,6.0,52.4958,0.0,0.0,14.0,1.0,7.0,0.0,6.0,0.214285714285714
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.0,10.0,1.7762,0.0,0.0,3.0,4.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,3.0,2.0,183.829998016357,1.0,0.0,0.0,27.588,0.0,0.0,3.0,0.0,0.0,0.0,2.0,0.333333333333333
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,6.0,20.0,2.0714,0.0,0.0,5.0,6.0,0.0,3.2,0.0,0.0,0.0,3.0,0.0,4.0,3.0,142.391996383667,2.0,0.0,0.0,31.081,0.0,0.0,5.0,0.0,0.0,0.0,3.0,0.4
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,11.0,54.0,1.4642,0.0,0.0,12.0,7.63888888888889,0.0,3.6,21.76,0.0,0.0,1.97530864197531,0.0,7.0,0.0,140.096996307373,3.0,6.0,2.0,41.677,0.0,0.0,12.0,1.0,2.0,0.0,6.0,0.25
-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%29,11.0,50.0,1.4234,0.0,0.0,11.0,9.09090909090909,2.0,4.13265306122449,84.81,1.0,2.0,2.84444444444444,1.0,6.0,0.0,160.156998634338,2.0,6.0,4.0,44.9438,0.0,0.0,11.0,1.0,4.0,0.0,5.0,0.181818181818182
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,10.0,46.0,1.5858,0.0,0.0,10.0,8.1,1.0,3.40828402366864,35.25,0.0,0.0,1.99111111111111,0.0,6.0,0.0,126.093997001648,1.0,6.0,2.0,42.1434,0.0,0.0,10.0,0.0,2.0,0.0,5.0,0.1
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,12.0,48.0,0.6191,1.0,0.0,11.0,12.0,2.0,6.50887573964497,114.37,1.0,2.0,5.32544378698225,0.0,7.0,0.0,166.0759973526,6.0,0.0,7.0,42.8164,2.0,0.0,11.0,0.0,5.0,0.0,6.0,0.545454545454545
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,9.0,34.0,0.8726,0.0,1.0,8.0,9.0,2.0,4.83950617283951,76.75,1.0,2.0,3.55555555555556,0.0,5.0,0.0,122.062997817993,4.0,0.0,5.0,33.1475,1.0,0.0,8.0,0.0,5.0,0.0,4.0,0.5
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,14.0,72.0,1.4844,0.0,0.0,15.0,10.5155555555556,0.0,4.24489795918367,26.93,0.0,0.0,2.02040816326531,0.0,7.0,0.0,176.133996009827,1.0,11.0,1.0,55.747,0.0,0.0,15.0,1.0,3.0,0.0,6.0,0.0666666666666667
-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%29,24.0,116.0,2.9532,0.0,2.0,25.0,20.3136,3.0,10.2222222222222,119.16,0.0,3.0,6.68244575936884,0.0,14.0,1.0,347.721994400024,6.0,12.0,6.0,97.4773,0.0,0.0,25.0,1.0,6.0,0.0,13.0,0.24
-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,19.0,98.0,3.0987,0.0,0.0,21.0,13.9591836734694,1.0,6.63520408163265,41.46,0.0,1.0,3.36596055514974,0.0,10.0,0.0,236.188994407654,2.0,12.0,3.0,77.0847,0.0,0.0,21.0,0.0,3.0,0.0,9.0,0.0952380952380952
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,9.0,40.0,1.7399,0.0,1.0,9.0,7.11111111111111,1.0,3.2396694214876,20.23,0.0,1.0,2.0,0.0,5.0,0.0,112.086997032166,1.0,6.0,1.0,37.0758,0.0,0.0,9.0,0.0,1.0,0.0,4.0,0.111111111111111
-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%2C1H3,23.0,138.0,2.2765,0.0,0.0,27.0,15.2702331961591,0.0,5.5,74.97,0.0,0.0,2.08284023668639,0.0,9.0,0.0,300.180992126465,1.0,11.0,5.0,79.0695,0.0,0.0,27.0,3.0,6.0,0.0,8.0,0.037037037037037
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.0,12.0,2.1425,0.0,0.0,3.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,2.0,3.0,162.820997238159,0.0,0.0,0.0,24.421,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0
-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%29,16.0,82.0,0.3882,1.0,0.0,17.0,12.4567474048443,4.0,5.10416666666667,151.13,0.0,4.0,3.02972651605232,0.0,8.0,0.0,216.115996360779,2.0,11.0,5.0,51.1718,0.0,0.0,17.0,2.0,4.0,0.0,7.0,0.117647058823529
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,7.0,28.0,1.1021,0.0,0.0,6.0,7.0,0.0,2.34375,45.34,0.0,0.0,2.66666666666667,0.0,4.0,0.0,115.003998756409,2.0,0.0,3.0,27.5485,0.0,0.0,6.0,0.0,3.0,0.0,3.0,0.333333333333333
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.0,12.0,1.9864,0.0,0.0,3.0,4.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,2.0,3.0,118.369997024536,0.0,0.0,0.0,21.347,0.0,0.0,3.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,14.0,52.0,3.7403,0.0,0.0,13.0,14.0,0.0,11.0769230769231,32.67,8.0,0.0,11.0,0.0,12.0,0.0,176.133996009827,10.0,0.0,3.0,61.035,0.0,0.0,13.0,0.0,3.0,0.0,11.0,0.769230769230769
-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%29,24.0,142.0,-0.7562,0.0,1.0,27.0,17.4156378600823,4.0,5.75,142.55,0.0,2.0,2.07428571428571,0.0,9.0,0.0,316.187993049622,4.0,0.0,8.0,77.0717,1.0,0.0,27.0,3.0,8.0,0.0,8.0,0.148148148148148
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,8.0,34.0,0.6545,0.0,0.0,8.0,6.125,0.0,3.11111111111111,57.97,0.0,0.0,1.8,0.0,5.0,0.0,124.123999595642,1.0,0.0,4.0,32.4732,0.0,0.0,8.0,1.0,4.0,0.0,4.0,0.125
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,12.0,60.0,3.6444,0.0,0.0,12.0,10.0833333333333,0.0,3.39506172839506,0.0,0.0,0.0,1.5625,0.0,5.0,6.0,284.783992767334,0.0,0.0,0.0,57.846,0.0,0.0,12.0,0.0,0.0,0.0,4.0,0.0
-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%29,60.0,334.0,5.7676,0.0,0.0,65.0,49.4343195266272,4.0,19.076893502499,415.74,0.0,6.0,11.0048209366391,0.0,27.0,0.0,876.667987823486,11.0,24.0,18.0,208.9188,0.0,4.0,65.0,0.0,22.0,8.0,26.0,0.169230769230769
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,6.0,26.0,0.7181,0.0,0.0,6.0,4.16666666666667,1.0,1.63265306122449,28.68,0.0,1.0,0.979591836734694,0.0,3.0,0.0,76.0579986572266,0.0,5.0,1.0,23.3247,0.0,0.0,6.0,1.0,1.0,0.0,2.0,0.0
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,7.0,24.0,1.0096,0.0,0.0,6.0,7.0,0.0,4.16666666666667,32.67,0.0,0.0,2.66666666666667,0.0,4.0,0.0,92.0569982528687,3.0,0.0,3.0,28.716,0.0,0.0,6.0,0.0,3.0,0.0,3.0,0.5
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,22.0,3.0682,0.0,0.0,5.0,6.0,0.0,2.22222222222222,0.0,0.0,0.0,3.0,0.0,3.0,4.0,165.833995819092,0.0,0.0,0.0,30.438,0.0,0.0,5.0,0.0,0.0,0.0,2.0,0.0
-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%29,54.0,296.0,9.9246,0.0,0.0,59.0,43.575409365125,1.0,18.092665067542,249.09,0.0,3.0,10.9936224489796,0.0,29.0,0.0,756.625988006592,10.0,30.0,12.0,197.6645,0.0,2.0,59.0,0.0,14.0,6.0,28.0,0.169491525423729
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,12.0,56.0,1.047,0.0,0.0,12.0,10.0833333333333,0.0,4.296875,44.76,0.0,0.0,3.515625,0.0,6.0,0.0,160.083995819092,2.0,0.0,4.0,41.265,0.0,0.0,12.0,1.0,4.0,0.0,5.0,0.166666666666667
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,9.0,42.0,1.8856,0.0,0.0,9.0,7.11111111111111,1.0,2.72222222222222,26.02,0.0,0.0,1.70414201183432,0.0,5.0,0.0,110.094997406006,0.0,6.0,1.0,40.3284,0.0,0.0,9.0,0.0,1.0,0.0,4.0,0.0
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,11.0,42.0,-1.6847,0.0,3.0,10.0,11.0,3.0,6.69421487603306,93.36,0.0,3.0,5.28925619834711,0.0,7.0,0.0,152.06499671936,6.0,0.0,6.0,37.5464,0.0,0.0,10.0,0.0,6.0,0.0,6.0,0.6
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,5.0,14.0,1.3956,0.0,0.0,4.0,5.0,0.0,4.0,9.23,0.0,0.0,4.0,0.0,4.0,2.0,110.926997184753,2.0,0.0,1.0,22.525,0.0,0.0,4.0,0.0,1.0,0.0,3.0,0.5
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,11.0,42.0,-0.104,0.0,2.0,10.0,11.0,2.0,6.69421487603306,85.49,0.0,2.0,4.44444444444444,0.0,7.0,0.0,150.072997093201,5.0,0.0,6.0,40.1916,1.0,0.0,10.0,0.0,6.0,0.0,6.0,0.5
-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%2922,23.0,122.0,11.1039,0.0,0.0,24.0,19.3263888888889,0.0,7.08692476260044,9.23,0.0,0.0,3.25443786982249,0.0,10.0,10.0,959.17098903656,2.0,12.0,1.0,129.958,0.0,0.0,24.0,0.0,1.0,0.0,9.0,0.0833333333333333
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,10.0,36.0,-1.7748,0.0,1.0,9.0,10.0,2.0,7.11111111111111,83.34,0.0,1.0,7.0,0.0,8.0,0.0,136.065997123718,6.0,0.0,4.0,36.2982,1.0,0.0,9.0,0.0,4.0,0.0,7.0,0.666666666666667
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,46.0,2.6804,0.0,0.0,10.0,11.0,0.0,4.79289940828402,54.57,0.0,0.0,4.44444444444444,0.0,6.0,2.0,213.919996261597,4.0,0.0,4.0,42.4985,0.0,0.0,10.0,0.0,4.0,0.0,5.0,0.4
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,7.0,24.0,-0.4081,0.0,1.0,6.0,7.0,1.0,4.16666666666667,52.9,0.0,1.0,3.84,0.0,5.0,0.0,96.0449981689453,3.0,0.0,4.0,25.5108,0.0,0.0,6.0,0.0,4.0,0.0,4.0,0.5
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,14.0,1.9777,0.0,0.0,4.0,5.0,0.0,4.0,0.0,0.0,0.0,4.0,0.0,4.0,2.0,106.938997268677,1.0,0.0,0.0,25.713,0.0,0.0,4.0,0.0,0.0,0.0,3.0,0.25
-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%29,16.0,74.0,0.906599999999999,0.0,0.0,16.0,14.0625,0.0,6.66666666666667,66.43,0.0,1.0,4.42361111111111,0.0,10.0,1.0,276.020994186401,4.0,6.0,3.0,60.028,0.0,1.0,16.0,0.0,4.0,0.0,9.0,0.25
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,9.0,32.0,1.3418,0.0,0.0,8.0,9.0,0.0,6.125,32.67,0.0,0.0,4.5,0.0,6.0,0.0,116.078997612,5.0,0.0,3.0,37.762,0.0,0.0,8.0,0.0,3.0,0.0,5.0,0.625
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,8.0,30.0,-0.0196,0.0,1.0,7.0,8.0,1.0,3.9375,52.9,0.0,1.0,5.0,0.0,5.0,0.0,108.055997848511,3.0,0.0,4.0,30.1058,0.0,0.0,7.0,0.0,4.0,0.0,4.0,0.428571428571429
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,10.0,46.0,-0.1765,0.0,1.0,10.0,8.1,1.0,3.40828402366864,82.33,0.0,1.0,1.99111111111111,0.0,6.0,0.0,138.061997413635,1.0,0.0,6.0,27.5492,0.0,0.0,10.0,1.0,6.0,0.0,5.0,0.1
-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%29,13.0,60.0,2.4335,0.0,0.0,13.0,11.0769230769231,1.0,5.0242214532872,32.34,0.0,1.0,3.7037037037037,0.0,8.0,1.0,187.564995765686,3.0,6.0,3.0,54.1577,0.0,0.0,13.0,0.0,3.0,0.0,7.0,0.230769230769231
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0,6.0,1.4215,0.0,0.0,2.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,2.0,82.9169979095459,0.0,0.0,0.0,16.573,0.0,0.0,2.0,0.0,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,17.0,76.0,3.6548,0.0,0.0,16.0,17.0,0.0,7.43801652892562,32.67,0.0,0.0,12.25,0.0,10.0,6.0,254.088992118835,9.0,0.0,3.0,47.946,0.0,0.0,16.0,0.0,3.0,0.0,9.0,0.5625
-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%2C1-2H3,22.0,106.0,3.3054,0.0,0.0,23.0,18.3402646502836,0.0,9.33333333333333,77.32,0.0,0.0,4.75,0.0,13.0,0.0,284.18599319458,5.0,12.0,6.0,80.545,0.0,0.0,23.0,0.0,6.0,0.0,12.0,0.217391304347826
-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%29,17.0,88.0,-2.9253,0.0,3.0,18.0,13.4320987654321,5.0,5.32544378698225,144.71,0.0,5.0,2.56,1.0,9.0,0.0,232.110995292664,2.0,6.0,8.0,50.5509,0.0,0.0,18.0,2.0,9.0,0.0,8.0,0.111111111111111
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,11.0,52.0,0.7822,0.0,0.0,11.0,9.09090909090909,1.0,3.6,37.11,0.0,1.0,1.97530864197531,0.0,6.0,0.0,142.096997261047,1.0,0.0,3.0,40.5781,1.0,0.0,11.0,1.0,3.0,0.0,5.0,0.0909090909090909
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,7.0,26.0,1.5848,1.0,0.0,6.0,7.0,0.0,3.06122448979592,45.82,1.0,0.0,2.66666666666667,0.0,4.0,0.0,94.0489978790283,2.0,0.0,2.0,28.915,0.0,0.0,6.0,0.0,0.0,0.0,3.0,0.333333333333333
-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%2C1H3,23.0,118.0,3.9178,0.0,0.0,25.0,17.8112,0.0,8.39273356401384,40.62,4.0,0.0,3.81944444444444,0.0,10.0,0.0,288.220993041992,5.0,12.0,4.0,84.4714,0.0,0.0,25.0,1.0,4.0,0.0,9.0,0.2
-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,24.0,134.0,3.5601,0.0,0.0,27.0,17.4156378600823,2.0,6.9575,66.76,0.0,2.0,3.02140309155767,2.0,10.0,0.0,304.215991973877,2.0,18.0,4.0,87.9531,0.0,0.0,27.0,1.0,4.0,0.0,9.0,0.0740740740740741
-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%29,17.0,86.0,2.723,1.0,0.0,18.0,13.4320987654321,1.0,5.76,115.36,0.0,1.0,3.48444444444444,0.0,10.0,0.0,244.190997123718,4.0,10.0,5.0,65.9477,0.0,0.0,18.0,2.0,5.0,0.0,9.0,0.222222222222222
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,6.0,28.0,0.3218,0.0,0.0,6.0,4.16666666666667,0.0,1.25,26.3,0.0,0.0,0.75,0.0,4.0,0.0,80.0419979095459,0.0,0.0,2.0,20.171,0.0,0.0,6.0,1.0,2.0,0.0,3.0,0.0
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,10.0,38.0,0.7448,0.0,0.0,9.0,10.0,0.0,5.76,49.74,0.0,0.0,5.53086419753086,0.0,6.0,0.0,132.077997207642,5.0,0.0,4.0,38.246,0.0,0.0,9.0,0.0,4.0,0.0,5.0,0.555555555555556
-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%29,18.0,90.0,3.3799,1.0,1.0,19.0,14.409972299169,2.0,6.43786982248521,116.18,0.0,2.0,3.75,0.0,9.0,0.0,240.129994392395,4.0,10.0,4.0,64.4645,0.0,0.0,19.0,2.0,4.0,0.0,8.0,0.210526315789474
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,14.0,64.0,1.7217,0.0,1.0,14.0,12.0714285714286,1.0,5.77777777777778,52.9,0.0,1.0,3.27272727272727,0.0,8.0,0.0,180.121995925903,4.0,6.0,4.0,54.4218,0.0,0.0,14.0,0.0,4.0,0.0,7.0,0.285714285714286
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,62.0,2.8578,2.0,0.0,13.0,11.0769230769231,0.0,4.48148148148148,91.64,0.0,0.0,2.47933884297521,0.0,6.0,0.0,176.086996078491,2.0,6.0,4.0,48.823,0.0,0.0,13.0,0.0,0.0,0.0,5.0,0.153846153846154
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,7.0,30.0,1.2688,0.0,0.0,7.0,5.14285714285714,1.0,2.34375,26.02,0.0,0.0,1.5,0.0,4.0,0.0,86.072998046875,0.0,6.0,1.0,30.8544,0.0,0.0,7.0,0.0,1.0,0.0,3.0,0.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,12.0,56.0,1.7088,1.0,0.0,12.0,10.0833333333333,1.0,4.296875,81.07,0.0,0.0,2.49307479224377,0.0,7.0,0.0,160.087996482849,2.0,6.0,4.0,46.2284,0.0,0.0,12.0,0.0,2.0,0.0,6.0,0.166666666666667
-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%2C5-8H2,16.0,84.0,1.2418,0.0,0.0,18.0,11.1111111111111,0.0,5.10416666666667,43.52,0.0,0.0,2.83111111111111,0.0,10.0,0.0,208.127994537354,6.0,6.0,4.0,56.912,0.0,0.0,18.0,2.0,4.0,0.0,9.0,0.333333333333333
-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%29,14.0,64.0,1.9203,1.0,1.0,14.0,12.0714285714286,2.0,5.77777777777778,131.57,0.0,2.0,3.96,0.0,9.0,0.0,208.157998085022,4.0,5.0,6.0,55.1635,1.0,0.0,14.0,1.0,5.0,0.0,8.0,0.285714285714286
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,14.0,56.0,2.8607,0.0,0.0,13.0,14.0,0.0,8.32,54.57,0.0,0.0,7.04,0.0,8.0,3.0,273.394994735718,9.0,0.0,4.0,57.6225,0.0,0.0,13.0,0.0,4.0,0.0,7.0,0.692307692307692
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,3.0,12.0,0.0166,0.0,0.0,3.0,1.33333333333333,0.0,0.222222222222222,12.53,0.0,0.0,0.0,0.0,1.0,0.0,40.0209989547729,0.0,0.0,1.0,10.819,0.0,0.0,3.0,1.0,1.0,0.0,0.0,0.0
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,6.0,18.0,1.2752,0.0,0.0,5.0,6.0,0.0,5.0,44.45,0.0,0.0,5.33333333333333,0.0,5.0,0.0,94.1180000305176,2.0,0.0,2.0,30.09,0.0,0.0,5.0,0.0,2.0,0.0,4.0,0.4
-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%29,30.0,156.0,6.0215,2.0,0.0,32.0,24.638671875,2.0,10.7448015122873,181.28,0.0,3.0,6.75,0.0,15.0,0.0,416.285992622375,7.0,18.0,8.0,111.5428,0.0,1.0,32.0,0.0,3.0,2.0,14.0,0.21875
\ No newline at end of file
+SMILES,KierShape1,ZagrebIndex1,FractionRotatableBonds,HBD1,KierShape2,HBD2,NumberOfBonds,KierShape3,HeavyBonds,PolarSurfaceArea,AliphaticOHGroups,HBA1,NumberOfHal,TopologicalDiameter,AcidicGroups,HeteroCycles,MolecularWeight,HBA2,RotatableBonds,MolarRefractivity,LogP,AromaticBonds,SO2Groups,GraphShapeCoefficient,NumberOfAtoms
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,6.69421487603306,50.0,0.0,0.0,2.93877551020408,0.0,11.0,1.38271604938272,11.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,120.109996795654,0.0,0.0,43.948,2.8398,11.0,0.0,4.0,10.0
+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%29,13.4320987654321,86.0,0.166666666666667,1.0,5.76,1.0,18.0,3.48444444444444,18.0,132.68,1.0,5.0,0.0,10.0,0.0,2.0,246.182996749878,5.0,3.0,64.0358,3.4424,10.0,0.0,9.0,17.0
+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%29,16.3718820861678,98.0,0.238095238095238,2.0,7.85204081632653,2.0,21.0,5.37890625,21.0,117.58,0.0,4.0,0.0,13.0,0.0,2.0,266.1519947052,4.0,5.0,72.6864,0.2002,10.0,0.0,12.0,20.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,13.4320987654321,88.0,0.0555555555555556,0.0,5.32544378698225,0.0,18.0,2.56,18.0,0.0,0.0,0.0,5.0,8.0,0.0,0.0,321.396991729736,0.0,1.0,76.928,6.6206,12.0,0.0,7.0,17.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,3.2,22.0,0.2,1.0,1.0,1.0,5.0,0.326530612244898,5.0,32.76,1.0,2.0,0.0,3.0,0.0,1.0,68.0309982299805,2.0,1.0,16.8258,-0.6225,0.0,0.0,2.0,5.0
+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%29,13.4320987654321,88.0,0.111111111111111,2.0,5.32544378698225,2.0,18.0,2.29072315558802,18.0,82.25,2.0,5.0,0.0,8.0,0.0,1.0,220.142994880676,5.0,2.0,58.317,1.2522,6.0,0.0,7.0,17.0
+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%29,14.409972299169,90.0,0.210526315789474,1.0,6.43786982248521,1.0,19.0,3.99583766909469,19.0,130.47,1.0,6.0,0.0,11.0,0.0,2.0,244.121994972229,6.0,4.0,60.2638,2.2374,10.0,0.0,10.0,18.0
+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%29,11.0769230769231,64.0,0.153846153846154,2.0,4.02216066481994,2.0,13.0,1.77514792899408,13.0,82.25,2.0,5.0,0.0,6.0,0.0,1.0,172.098996162415,5.0,2.0,42.921,0.7106,0.0,0.0,5.0,13.0
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,6.125,34.0,0.125,1.0,3.11111111111111,0.0,8.0,1.8,8.0,49.28,0.0,3.0,0.0,5.0,0.0,1.0,106.063998222351,3.0,1.0,26.4268,0.0539,0.0,0.0,4.0,8.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,7.11111111111111,42.0,0.0,2.0,2.72222222222222,0.0,9.0,1.70414201183432,9.0,52.04,0.0,2.0,1.0,5.0,0.0,0.0,135.532997131348,2.0,0.0,40.2768,1.5044,6.0,0.0,4.0,9.0
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,10.0833333333333,52.0,0.333333333333333,0.0,5.61224489795918,0.0,12.0,4.0,12.0,32.67,0.0,3.0,0.0,8.0,0.0,0.0,152.111996650696,3.0,4.0,48.571,1.8423,6.0,0.0,7.0,12.0
+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%2C3-4H2,14.409972299169,96.0,0.157894736842105,0.0,5.17479191438763,0.0,19.0,2.65927977839335,19.0,62.68,0.0,4.0,4.0,8.0,0.0,1.0,339.993993759155,4.0,3.0,72.5092,3.4588,0.0,0.0,7.0,18.0
+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%2C15-18H2,14.9173553719008,112.0,0.0,4.0,5.32525951557093,0.0,22.0,2.2032,22.0,138.22,0.0,6.0,0.0,7.0,0.0,0.0,256.17999458313,6.0,0.0,77.3986,0.790800000000001,12.0,0.0,6.0,20.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,8.1,46.0,0.2,1.0,3.40828402366864,1.0,10.0,1.99111111111111,10.0,38.69,1.0,3.0,1.0,6.0,0.0,1.0,246.966996192932,3.0,2.0,45.1808,0.5437,0.0,0.0,5.0,10.0
+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%2C1H3,13.005,98.0,0.1,0.0,5.17479191438763,1.0,20.0,2.4,20.0,43.37,0.0,2.0,0.0,9.0,1.0,0.0,226.169994354248,3.0,2.0,71.211,3.1085,12.0,0.0,8.0,18.0
+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%2C1-4H3,26.0357142857143,124.0,0.571428571428571,0.0,15.7889273356401,0.0,28.0,10.0535395597858,28.0,52.6,0.0,4.0,0.0,17.0,0.0,0.0,352.259990692139,4.0,16.0,113.619,6.43300000000001,6.0,0.0,16.0,28.0
+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%29,10.5155555555556,70.0,0.133333333333333,3.0,4.68,1.0,15.0,2.5344,15.0,105.2,0.0,4.0,0.0,9.0,0.0,1.0,196.193998336792,5.0,2.0,59.7725,1.6779,11.0,0.0,8.0,14.0
+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%29,18.7810650887574,126.0,0.192307692307692,1.0,8.13148283418554,1.0,26.0,4.0656,26.0,96.31,0.0,5.0,0.0,13.0,0.0,2.0,326.271994590759,5.0,5.0,93.1562,3.7654,16.0,0.0,12.0,24.0
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,3.0,6.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,66.4619979858398,0.0,0.0,11.828,1.1522,0.0,0.0,1.0,3.0
+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%2C2H3,15.5232,130.0,0.0,2.0,5.25,2.0,25.0,2.11111111111111,25.0,40.46,1.0,2.0,0.0,11.0,0.0,0.0,272.217992782593,2.0,0.0,86.5066,3.6126,6.0,0.0,10.0,22.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,38.0,0.142857142857143,0.0,1.75,0.0,7.0,2.22222222222222,7.0,0.0,0.0,0.0,6.0,3.0,0.0,0.0,236.739994049072,0.0,1.0,40.58,3.7268,0.0,0.0,2.0,8.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,10.0,38.0,0.555555555555556,0.0,5.76,1.0,9.0,7.0,9.0,72.8,0.0,4.0,0.0,7.0,1.0,0.0,136.065997123718,5.0,5.0,33.3525,-0.8703,0.0,0.0,6.0,10.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,6.125,36.0,0.0,2.0,2.52,2.0,8.0,1.48760330578512,8.0,40.46,0.0,2.0,0.0,4.0,0.0,0.0,104.063997268677,2.0,0.0,29.7716,1.0978,6.0,0.0,3.0,8.0
+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%2C1-5H3,23.280612244898,138.0,0.321428571428571,3.0,9.66686496133254,3.0,28.0,4.95074380165289,28.0,97.5,2.0,6.0,0.0,13.0,0.0,2.0,350.220991134644,6.0,9.0,98.5425,1.3419,0.0,0.0,12.0,27.0
+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%2C1-2H3,14.9173553719008,108.0,0.136363636363636,0.0,6.01171875,0.0,22.0,2.72,22.0,37.38,0.0,3.0,0.0,8.0,0.0,0.0,250.191993713379,3.0,3.0,78.525,3.1572,12.0,0.0,7.0,20.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.55102040816327,64.0,0.0714285714285714,1.0,4.48148148148148,1.0,14.0,2.26843100189036,14.0,20.23,0.0,1.0,0.0,7.0,0.0,0.0,160.130995750427,1.0,1.0,53.5428,3.0592,12.0,0.0,6.0,13.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,6.125,34.0,0.125,0.0,3.11111111111111,0.0,8.0,1.8,8.0,12.89,0.0,1.0,1.0,5.0,0.0,1.0,121.525997161865,1.0,1.0,33.794,1.8204,6.0,0.0,4.0,8.0
+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%29,13.9591836734694,104.0,0.0952380952380952,5.0,5.41311134235172,5.0,21.0,2.49215792320173,21.0,158.84,2.0,7.0,0.0,9.0,0.0,3.0,270.208996772766,8.0,2.0,66.605,-0.8317,10.0,0.0,8.0,19.0
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,6.125,36.0,0.125,0.0,2.52,0.0,8.0,1.25,8.0,58.97,0.0,5.0,0.0,4.0,0.0,1.0,112.043997764587,5.0,1.0,21.6292,0.0579,0.0,0.0,3.0,8.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,12.0,0.0,2.0,1.33333333333333,2.0,3.0,0.0,3.0,62.65,0.0,2.0,0.0,2.0,0.0,0.0,70.0960006713867,2.0,0.0,22.3867,0.9134,0.0,0.0,1.0,4.0
+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%2C1-2H3,13.4320987654321,84.0,0.111111111111111,1.0,6.25,0.0,18.0,3.72889417360285,18.0,50.74,0.0,3.0,0.0,10.0,0.0,0.0,210.174995422363,3.0,2.0,70.9464,4.301,12.0,0.0,9.0,17.0
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,13.0,50.0,0.666666666666667,0.0,8.59171597633136,0.0,12.0,6.12244897959184,12.0,58.97,0.0,5.0,0.0,9.0,0.0,0.0,172.098996162415,5.0,8.0,49.048,2.3165,0.0,0.0,8.0,13.0
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,8.1,44.0,0.2,0.0,4.0,0.0,10.0,2.28571428571429,10.0,45.56,0.0,4.0,0.0,6.0,0.0,1.0,130.085997581482,4.0,2.0,38.435,1.1992,6.0,0.0,5.0,10.0
+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%2C1H3,15.2702331961591,138.0,0.037037037037037,1.0,5.5,1.0,27.0,2.08284023668639,27.0,78.13,1.0,5.0,0.0,9.0,0.0,3.0,300.180992126465,6.0,1.0,79.6988,2.1272,11.0,0.0,8.0,23.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,6.125,36.0,0.0,2.0,2.52,2.0,8.0,1.8,8.0,40.46,0.0,2.0,0.0,5.0,0.0,0.0,104.063997268677,2.0,0.0,29.7716,1.0978,6.0,0.0,4.0,8.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,12.4567474048443,82.0,0.0588235294117647,4.0,5.10416666666667,0.0,17.0,2.83111111111111,17.0,104.08,0.0,4.0,0.0,9.0,0.0,0.0,200.159996032715,4.0,1.0,69.5276,1.6824,12.0,0.0,8.0,16.0
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,5.0,16.0,0.25,2.0,2.25,2.0,4.0,4.0,4.0,53.31,1.0,3.0,0.0,3.0,0.0,0.0,70.0269985198975,3.0,1.0,17.3645,0.1256,0.0,0.0,2.0,5.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,6.125,34.0,0.125,0.0,3.11111111111111,0.0,8.0,1.8,8.0,32.67,0.0,3.0,0.0,5.0,0.0,1.0,104.067997932434,3.0,1.0,28.9992,1.0916,0.0,0.0,4.0,8.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,12.0714285714286,64.0,0.357142857142857,1.0,5.77777777777778,1.0,14.0,3.27272727272727,14.0,51.38,0.0,4.0,2.0,7.0,0.0,1.0,245.968996047974,4.0,5.0,56.6374,2.2128,0.0,0.0,6.0,14.0
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,10.0,40.0,0.444444444444444,2.0,4.7603305785124,3.0,9.0,4.48,9.0,116.88,1.0,6.0,0.0,5.0,1.0,0.0,142.049997329712,7.0,4.0,28.55,-1.7875,0.0,0.0,4.0,10.0
+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,12.0554016620499,94.0,0.0,1.0,4.59183673469388,1.0,19.0,1.86555621653778,19.0,54.37,0.0,3.0,0.0,7.0,0.0,0.0,216.150994300842,3.0,0.0,61.4138,2.1676,12.0,0.0,6.0,17.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,5.14285714285714,30.0,0.142857142857143,1.0,2.34375,1.0,7.0,1.18518518518519,7.0,33.37,1.0,1.0,0.0,4.0,0.0,1.0,92.0529975891113,2.0,1.0,24.6308,0.7719,5.0,0.0,3.0,7.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,7.0,26.0,0.333333333333333,2.0,3.06122448979592,2.0,6.0,2.66666666666667,6.0,76.75,1.0,5.0,0.0,4.0,0.0,0.0,98.0409984588623,5.0,2.0,23.9135,0.0924,0.0,0.0,3.0,7.0
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,9.2421875,86.0,0.1875,0.0,2.5679012345679,0.0,16.0,0.897959183673469,16.0,35.91,0.0,4.0,0.0,6.0,0.0,3.0,197.092997550964,4.0,3.0,49.4511,1.0205,0.0,0.0,5.0,14.0
+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%2C1-2H3,14.409972299169,90.0,0.157894736842105,2.0,6.43786982248521,0.0,19.0,3.32179930795848,19.0,70.5,0.0,4.0,0.0,9.0,0.0,0.0,228.165994644165,4.0,3.0,73.8068,2.5352,12.0,0.0,8.0,18.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,6.0,24.0,0.2,0.0,1.63265306122449,0.0,5.0,5.33333333333333,5.0,9.23,0.0,1.0,0.0,3.0,0.0,0.0,76.0539979934692,1.0,1.0,26.762,1.4313,0.0,0.0,2.0,6.0
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,4.0,12.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,48.0439987182617,0.0,0.0,20.488,1.5824,0.0,0.0,1.0,4.0
+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%29,24.638671875,154.0,0.25,2.0,11.2276543209877,3.0,32.0,6.29250891795482,32.0,85.52,2.0,3.0,1.0,14.0,1.0,1.0,385.264989852905,5.0,8.0,113.6921,3.2934,16.0,0.0,13.0,30.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,11.0,42.0,0.5,2.0,6.69421487603306,2.0,10.0,4.44444444444444,10.0,85.49,2.0,6.0,0.0,7.0,0.0,0.0,150.072997093201,6.0,5.0,40.1916,-0.104,0.0,0.0,6.0,11.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,11.0769230769231,58.0,0.307692307692308,0.0,5.671875,0.0,13.0,3.0,13.0,18.46,0.0,2.0,0.0,8.0,0.0,0.0,164.118995666504,2.0,4.0,53.447,2.4323,6.0,0.0,7.0,13.0
+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,12.7190082644628,110.0,0.0454545454545455,0.0,4.77685950413223,0.0,22.0,1.9192003331945,22.0,45.82,0.0,2.0,0.0,8.0,0.0,0.0,238.180994033813,0.0,1.0,78.968,5.0154,19.0,0.0,7.0,19.0
+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%2C1H3,16.1938775510204,142.0,0.0357142857142857,1.0,6.02055164954029,1.0,28.0,2.33333333333333,28.0,78.13,0.0,5.0,0.0,9.0,0.0,3.0,312.19199180603,6.0,1.0,85.5888,3.0064,16.0,0.0,8.0,24.0
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,9.09090909090909,48.0,0.181818181818182,0.0,4.79289940828402,0.0,11.0,2.84444444444444,11.0,65.34,0.0,6.0,0.0,7.0,0.0,1.0,148.080997467041,6.0,2.0,34.9134,0.2327,0.0,0.0,6.0,11.0
+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%29,15.0588235294118,76.0,0.411764705882353,4.0,8.16326530612245,4.0,17.0,6.47933884297521,17.0,106.62,2.0,6.0,0.0,8.0,0.0,0.0,224.130994796753,6.0,7.0,61.798,1.789,6.0,0.0,7.0,17.0
+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,14.409972299169,90.0,0.157894736842105,0.0,6.43786982248521,0.0,19.0,3.99583766909469,19.0,55.05,0.0,3.0,2.0,11.0,0.0,0.0,277.041993141174,1.0,3.0,71.8,5.2171,12.0,0.0,10.0,18.0
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,11.0,42.0,0.6,2.0,6.69421487603306,2.0,10.0,5.28925619834711,10.0,76.75,1.0,5.0,0.0,7.0,0.0,0.0,146.084997177124,5.0,6.0,42.3815,1.6528,0.0,0.0,6.0,11.0
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,10.0833333333333,56.0,0.25,1.0,4.296875,1.0,12.0,2.77777777777778,12.0,67.77,0.0,1.0,0.0,6.0,1.0,0.0,154.103996276855,2.0,3.0,45.7176,-0.6812,0.0,0.0,5.0,12.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,7.63888888888889,56.0,0.0,0.0,3.1640625,0.0,12.0,1.6,12.0,26.3,0.0,2.0,0.0,6.0,0.0,1.0,140.096996307373,2.0,0.0,40.398,1.5382,6.0,0.0,5.0,11.0
+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%29,12.4567474048443,78.0,0.117647058823529,1.0,6.07438016528926,1.0,17.0,3.76923076923077,17.0,32.59,1.0,2.0,0.0,10.0,0.0,0.0,198.159995079041,2.0,2.0,67.2758,3.9615,12.0,0.0,9.0,16.0
+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%29,14.0625,76.0,0.1875,2.0,6.07438016528926,2.0,16.0,4.81663516068053,16.0,89.75,0.0,5.0,1.0,9.0,0.0,1.0,227.593996047974,5.0,3.0,60.8114,1.09278,6.0,0.0,8.0,16.0
+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%29,12.4567474048443,80.0,0.176470588235294,2.0,5.55765595463138,1.0,17.0,3.02972651605232,17.0,125.0,0.0,5.0,0.0,10.0,0.0,1.0,228.191997528076,4.0,3.0,64.1821,2.5271,11.0,0.0,9.0,16.0
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,15.0,62.0,0.571428571428571,0.0,8.18685121107266,0.0,14.0,10.2857142857143,14.0,165.15,0.0,9.0,0.0,8.0,0.0,0.0,222.044995307922,0.0,8.0,44.263,0.5495,0.0,0.0,7.0,15.0
+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%29,42.1487603305785,272.0,0.236363636363636,1.0,18.2975156226185,4.0,55.0,11.52,55.0,204.42,0.0,7.0,0.0,22.0,3.0,0.0,712.612988471985,10.0,13.0,191.9459,7.0693,24.0,6.0,21.0,51.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,6.0,20.0,0.4,0.0,3.2,0.0,5.0,3.0,5.0,0.0,0.0,0.0,3.0,4.0,0.0,0.0,231.293996810913,0.0,2.0,37.229,2.3836,0.0,0.0,3.0,6.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,8.1,44.0,0.2,0.0,4.0,0.0,10.0,2.28571428571429,10.0,65.34,0.0,6.0,0.0,6.0,0.0,1.0,136.069997787476,6.0,2.0,30.0464,0.1902,0.0,0.0,5.0,10.0
+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,13.005,100.0,0.0,2.0,4.83555555555556,2.0,20.0,1.98347107438017,20.0,74.6,0.0,4.0,0.0,7.0,0.0,0.0,232.149993896484,4.0,0.0,63.0786,1.8732,12.0,0.0,6.0,18.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,3.0,6.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,43.019998550415,0.0,0.0,11.305,1.0994,0.0,0.0,1.0,3.0
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,6.125,36.0,0.125,0.0,2.52,0.0,8.0,1.25,8.0,20.31,0.0,2.0,0.0,4.0,0.0,1.0,102.071997642517,2.0,1.0,28.9242,0.6902,0.0,0.0,3.0,8.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.69421487603306,52.0,0.0,1.0,2.56,1.0,11.0,1.2409972299169,11.0,79.93,0.0,2.0,0.0,5.0,0.0,1.0,162.218000411987,3.0,0.0,46.872,2.585,10.0,0.0,4.0,10.0
+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%2C1-6H2,20.0,86.0,0.631578947368421,0.0,10.6875,0.0,19.0,7.55555555555556,19.0,54.57,0.0,4.0,6.0,8.0,0.0,0.0,415.786991119385,4.0,12.0,86.5455,4.6829,0.0,0.0,7.0,20.0
+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%2C1-3H3,33.0,134.0,0.8125,0.0,25.1036734693878,0.0,32.0,23.5102040816327,32.0,78.9,0.0,6.0,0.0,20.0,0.0,0.0,420.290988922119,6.0,26.0,131.926,7.06610000000001,0.0,0.0,19.0,33.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,11.484375,74.0,0.125,2.0,5.36507936507936,0.0,16.0,3.5,16.0,52.04,0.0,2.0,0.0,10.0,0.0,0.0,184.156995773315,2.0,2.0,64.5148,2.4418,12.0,0.0,9.0,15.0
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,10.0,38.0,0.555555555555556,1.0,5.76,1.0,9.0,5.53086419753086,9.0,52.9,1.0,4.0,0.0,6.0,0.0,0.0,132.077997207642,4.0,5.0,39.2458,0.5366,0.0,0.0,5.0,10.0
+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%2C1-3H3,17.4156378600823,144.0,0.0,2.0,5.49728395061728,2.0,27.0,2.26420138115393,27.0,57.53,2.0,3.0,0.0,10.0,0.0,0.0,300.2279920578,3.0,0.0,93.4526,4.401,0.0,0.0,9.0,24.0
+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%29,17.3553719008264,104.0,0.181818181818182,1.0,8.02222222222222,2.0,22.0,5.28979591836735,22.0,106.47,0.0,4.0,1.0,11.0,1.0,1.0,309.692995071411,5.0,4.0,81.1542,1.7543,12.0,0.0,10.0,21.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,10.5155555555556,66.0,0.2,2.0,5.77777777777778,2.0,15.0,3.59183673469388,15.0,24.06,0.0,2.0,0.0,9.0,0.0,0.0,172.14599609375,2.0,3.0,60.1294,3.1256,12.0,0.0,8.0,14.0
+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%2C1H3,11.1111111111111,88.0,0.0555555555555556,1.0,4.3491124260355,0.0,18.0,1.76454293628809,18.0,30.95,0.0,1.0,0.0,7.0,0.0,1.0,196.167995452881,2.0,1.0,69.5304,3.3966,15.0,0.0,6.0,16.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,3.2,20.0,0.0,0.0,1.44,0.0,5.0,0.64,5.0,9.23,0.0,1.0,0.0,2.0,0.0,1.0,64.0429983139038,1.0,0.0,20.053,0.7968,0.0,0.0,1.0,5.0
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,5.0,16.0,0.0,1.0,2.25,1.0,4.0,4.0,4.0,32.59,0.0,2.0,0.0,3.0,0.0,0.0,66.0389986038208,2.0,0.0,20.5695,0.8564,0.0,0.0,2.0,5.0
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,5.0,16.0,0.25,1.0,2.25,0.0,4.0,4.0,4.0,73.46,0.0,2.0,0.0,3.0,0.0,0.0,72.0229988098145,0.0,1.0,19.0511,-1.0143,0.0,0.0,2.0,5.0
+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%29,14.0,54.0,0.615384615384615,1.0,9.55102040816327,1.0,13.0,7.04,13.0,65.26,1.0,5.0,0.0,10.0,0.0,0.0,182.11799621582,5.0,8.0,57.2478,2.484,0.0,0.0,9.0,14.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,9.09090909090909,52.0,0.0909090909090909,2.0,3.6,1.0,11.0,2.21453287197232,11.0,92.07,0.0,4.0,0.0,6.0,0.0,0.0,148.076996803284,2.0,1.0,41.3412,1.4058,6.0,0.0,5.0,11.0
+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%2C1H3,14.9173553719008,110.0,0.0454545454545455,0.0,5.65289256198347,0.0,22.0,2.390625,22.0,79.96,0.0,4.0,0.0,8.0,0.0,0.0,258.167993545532,2.0,1.0,73.308,3.2018,12.0,0.0,7.0,20.0
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,13.4320987654321,88.0,0.111111111111111,2.0,5.32544378698225,0.0,18.0,3.0625,18.0,94.56,0.0,4.0,0.0,10.0,0.0,0.0,236.210996627808,4.0,2.0,67.2048,2.7646,12.0,2.0,9.0,17.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,5.0,20.0,0.0,1.0,1.0,1.0,4.0,0.0,4.0,20.23,1.0,1.0,0.0,2.0,0.0,0.0,64.0429983139038,1.0,0.0,21.9718,0.7772,0.0,0.0,1.0,5.0
+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%29,10.5155555555556,72.0,0.133333333333333,2.0,4.24489795918367,2.0,15.0,2.34319526627219,15.0,139.73,0.0,4.0,0.0,8.0,0.0,2.0,208.157998085022,4.0,2.0,48.8434,1.6421,10.0,0.0,7.0,14.0
+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%29,19.7530864197531,132.0,0.185185185185185,0.0,8.34714003944773,1.0,27.0,4.13527945888216,27.0,71.36,0.0,3.0,1.0,12.0,1.0,1.0,341.664991378784,5.0,5.0,93.805,2.5926,16.0,0.0,11.0,25.0
+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%2C1-2H3,13.4320987654321,86.0,0.111111111111111,2.0,5.76,0.0,18.0,3.48444444444444,18.0,52.04,0.0,2.0,0.0,10.0,0.0,0.0,208.178995132446,2.0,2.0,73.9888,3.0586,12.0,0.0,9.0,17.0
+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%29,23.6586888657648,148.0,0.258064516129032,3.0,11.0394808004327,2.0,31.0,7.5712,31.0,140.24,0.0,5.0,0.0,19.0,0.0,3.0,386.330993652344,6.0,8.0,115.3806,2.3136,17.0,0.0,18.0,29.0
+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%29,10.1730103806228,84.0,0.0,3.0,3.7856,3.0,17.0,1.64571428571429,17.0,55.43,0.0,1.0,0.0,7.0,0.0,2.0,186.152996063232,1.0,0.0,60.7471,2.4371,15.0,0.0,6.0,15.0
+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%2C1-4H3,16.3718820861678,100.0,0.19047619047619,1.0,7.31985731272295,1.0,21.0,4.25,21.0,30.33,0.0,3.0,0.0,12.0,0.0,0.0,246.20799446106,3.0,4.0,87.4687,3.2348,12.0,0.0,11.0,20.0
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,8.0,30.0,0.428571428571429,0.0,3.9375,0.0,7.0,5.0,7.0,49.74,0.0,4.0,0.0,5.0,0.0,0.0,108.055997848511,4.0,3.0,29.106,0.1886,0.0,0.0,4.0,8.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,8.1,48.0,0.0,1.0,2.93877551020408,0.0,10.0,1.75,10.0,26.02,0.0,1.0,0.0,5.0,0.0,0.0,122.105997085571,1.0,0.0,45.0654,2.194,6.0,0.0,4.0,10.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,4.16666666666667,26.0,0.0,3.0,1.63265306122449,3.0,6.0,0.979591836734694,6.0,68.32,0.0,2.0,0.0,3.0,0.0,1.0,80.0499992370605,2.0,0.0,18.7931,-0.7827,5.0,0.0,2.0,6.0
+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%2C7H2,11.1111111111111,88.0,0.0555555555555556,0.0,4.3491124260355,0.0,18.0,1.96604938271605,18.0,45.82,0.0,2.0,0.0,8.0,0.0,0.0,202.147994995117,0.0,1.0,63.506,3.6892,12.0,0.0,7.0,16.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,5.0,20.0,0.0,0.0,1.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,153.822996139526,0.0,0.0,26.143,2.5529,0.0,0.0,1.0,5.0
+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%29,14.0625,78.0,0.3125,0.0,5.55765595463138,2.0,16.0,4.42361111111111,16.0,145.87,0.0,5.0,0.0,8.0,2.0,1.0,241.054996490479,6.0,5.0,50.7175,1.6086,5.0,0.0,7.0,16.0
+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%2C1-3H3,14.409972299169,88.0,0.157894736842105,0.0,6.9632,0.0,19.0,4.56599286563615,19.0,27.96,0.0,3.0,0.0,11.0,0.0,0.0,222.185995101929,3.0,3.0,76.124,4.4764,12.0,0.0,10.0,18.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.0769230769231,62.0,0.153846153846154,0.0,4.48148148148148,0.0,13.0,2.72108843537415,13.0,91.64,0.0,4.0,0.0,6.0,0.0,0.0,176.086996078491,0.0,2.0,48.823,2.8578,6.0,0.0,5.0,13.0
+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%2C1-3H3,15.0588235294118,82.0,0.294117647058824,4.0,6.25,3.0,17.0,5.0176,17.0,77.3,2.0,3.0,0.0,9.0,0.0,0.0,218.146994590759,3.0,5.0,67.6688,0.279800000000001,6.0,0.0,8.0,17.0
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,3.2,22.0,0.2,0.0,1.0,0.0,5.0,0.326530612244898,5.0,12.53,0.0,1.0,1.0,3.0,0.0,1.0,87.4849977493286,1.0,1.0,20.46,0.624,0.0,0.0,2.0,5.0
+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%29,77.353515625,480.0,0.0833333333333333,5.0,33.2376543209877,4.0,96.0,17.3600968847432,96.0,373.94,4.0,27.0,0.0,28.0,0.0,5.0,1168.74997329712,28.0,8.0,313.7822,2.05439999999999,15.0,0.0,27.0,90.0
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,8.0,30.0,0.428571428571429,0.0,3.9375,0.0,7.0,2.8125,7.0,45.82,0.0,2.0,0.0,4.0,0.0,0.0,106.059997558594,0.0,3.0,33.532,1.9749,0.0,0.0,3.0,8.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,7.0,24.0,0.5,0.0,4.16666666666667,0.0,6.0,6.0,6.0,38.66,0.0,3.0,0.0,5.0,0.0,0.0,94.0489978790283,1.0,3.0,26.585,1.3404,0.0,0.0,4.0,7.0
+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%2C1-2H3,16.3718820861678,96.0,0.238095238095238,0.0,8.44444444444444,0.0,21.0,5.05785123966942,21.0,53.42,0.0,4.0,0.0,13.0,0.0,1.0,252.191994667053,4.0,5.0,81.715,3.5816,12.0,0.0,12.0,20.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,7.63888888888889,56.0,0.0,0.0,3.1640625,0.0,12.0,1.6,12.0,30.21,0.0,1.0,0.0,6.0,0.0,1.0,140.096996307373,2.0,0.0,42.484,1.793,11.0,0.0,5.0,11.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,10.0833333333333,60.0,0.0,1.0,3.39506172839506,1.0,12.0,1.5625,12.0,20.23,0.0,1.0,5.0,5.0,0.0,0.0,265.329993247986,1.0,0.0,53.1568,4.6592,6.0,0.0,4.0,12.0
+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,12.5347222222222,120.0,0.0,0.0,4.75,0.0,24.0,1.82082644628099,24.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,240.219993591309,0.0,0.0,87.652,5.7372,24.0,0.0,8.0,20.0
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,9.09090909090909,52.0,0.0909090909090909,0.0,3.6,0.0,11.0,1.97530864197531,11.0,83.27,0.0,5.0,0.0,6.0,0.0,1.0,180.213000297546,5.0,1.0,48.9822,2.4257,0.0,0.0,5.0,11.0
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,8.1,46.0,0.1,0.0,3.40828402366864,0.0,10.0,2.28571428571429,10.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,120.109996795654,0.0,1.0,45.912,3.3089,0.0,0.0,5.0,10.0
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,15.0,56.0,0.785714285714286,0.0,12.0714285714286,0.0,14.0,11.9289940828402,14.0,32.67,0.0,3.0,0.0,13.0,0.0,0.0,188.144995689392,3.0,11.0,65.652,4.1304,0.0,0.0,12.0,15.0
+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%29,23.6586888657648,158.0,0.129032258064516,1.0,8.859375,3.0,31.0,5.43751795461074,31.0,172.62,0.0,7.0,0.0,12.0,2.0,0.0,420.338994026184,9.0,4.0,103.2505,3.6541,12.0,4.0,11.0,29.0
+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%2C1-4H3,21.7027348394768,148.0,0.0,2.0,8.02469135802469,2.0,29.0,4.02472453641494,29.0,106.87,1.0,7.0,0.0,10.0,0.0,3.0,354.20899105072,7.0,0.0,92.4687,0.372800000000001,0.0,0.0,9.0,27.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,9.0,34.0,0.375,0.0,4.83950617283951,0.0,8.0,3.55555555555556,8.0,45.82,0.0,2.0,0.0,5.0,0.0,0.0,118.070997238159,0.0,3.0,37.827,2.4902,0.0,0.0,4.0,9.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,11.0769230769231,64.0,0.0769230769230769,0.0,4.02216066481994,0.0,13.0,1.77514792899408,13.0,9.23,0.0,1.0,5.0,6.0,0.0,0.0,277.340992927551,1.0,1.0,58.044,4.9622,6.0,0.0,5.0,13.0
+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%2C1-6H2,20.0,86.0,0.631578947368421,0.0,10.6875,0.0,19.0,9.5625,19.0,54.57,0.0,4.0,6.0,10.0,0.0,0.0,682.492992401123,4.0,12.0,104.9895,5.6195,0.0,0.0,9.0,20.0
+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%29,8.1,44.0,0.2,2.0,4.0,2.0,10.0,2.6508875739645,10.0,85.75,1.0,4.0,0.0,7.0,0.0,1.0,150.14199924469,5.0,2.0,41.5945,1.3647,5.0,0.0,6.0,10.0
+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%2C1-2H3,14.5833333333333,126.0,0.0,1.0,4.74687705456936,1.0,24.0,1.92627824019025,24.0,37.3,1.0,2.0,0.0,10.0,0.0,0.0,260.206993103027,2.0,0.0,82.7168,3.8792,0.0,0.0,9.0,21.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,7.11111111111111,42.0,0.0,2.0,2.72222222222222,0.0,9.0,1.70414201183432,9.0,52.04,0.0,2.0,0.0,5.0,0.0,0.0,112.090997695923,2.0,0.0,40.0038,1.1594,6.0,0.0,4.0,9.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,4.16666666666667,24.0,0.0,0.0,2.22222222222222,0.0,6.0,1.33333333333333,6.0,18.46,0.0,2.0,0.0,3.0,0.0,1.0,80.0419979095459,2.0,0.0,21.638,0.0332,0.0,0.0,2.0,6.0
+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%29,13.4320987654321,84.0,0.111111111111111,1.0,6.25,1.0,18.0,4.0,18.0,32.59,1.0,2.0,1.0,11.0,0.0,0.0,217.157994270325,2.0,2.0,67.2338,4.1006,12.0,0.0,10.0,17.0
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,8.1,44.0,0.2,0.0,4.0,0.0,10.0,2.28571428571429,10.0,32.67,0.0,3.0,0.0,6.0,0.0,0.0,128.089997291565,3.0,2.0,40.64,1.8042,6.0,0.0,5.0,10.0
+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%29,13.4320987654321,86.0,0.166666666666667,1.0,5.76,1.0,18.0,3.48444444444444,18.0,124.22,1.0,7.0,0.0,10.0,0.0,2.0,232.110995292664,6.0,3.0,52.2612,0.8105,5.0,0.0,9.0,17.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,6.50887573964497,68.0,0.230769230769231,0.0,1.83673469387755,0.0,13.0,0.587695133149679,13.0,50.93,0.0,4.0,0.0,4.0,0.0,3.0,177.128000259399,4.0,3.0,42.5706,0.622,0.0,0.0,3.0,11.0
+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%29,13.4320987654321,86.0,0.166666666666667,1.0,5.76,1.0,18.0,3.48444444444444,18.0,145.57,1.0,6.0,0.0,10.0,0.0,2.0,248.178997039795,6.0,3.0,61.8308,2.8374,10.0,0.0,9.0,17.0
+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%2C17H2,15.39,90.0,0.25,1.0,8.3232,0.0,20.0,5.12,20.0,52.32,0.0,3.0,0.0,12.0,0.0,0.0,238.180994033813,3.0,5.0,76.6129,3.139,12.0,0.0,11.0,19.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,9.09090909090909,50.0,0.181818181818182,0.0,4.13265306122449,0.0,11.0,2.21453287197232,11.0,55.05,0.0,3.0,0.0,5.0,0.0,0.0,146.080996513367,1.0,2.0,41.816,2.1266,6.0,0.0,4.0,11.0
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,9.09090909090909,50.0,0.181818181818182,0.0,4.13265306122449,0.0,11.0,2.5,11.0,32.67,0.0,3.0,1.0,7.0,0.0,0.0,147.087996482849,3.0,2.0,40.598,1.9433,6.0,0.0,6.0,11.0
+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%29,45.5253963988175,314.0,0.147540983606557,4.0,17.40234375,6.0,61.0,10.3834990593926,61.0,397.28,0.0,16.0,0.0,27.0,4.0,0.0,820.647989273071,20.0,9.0,195.8148,5.75040000000001,24.0,8.0,26.0,56.0
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,4.0,12.0,0.0,3.0,1.33333333333333,2.0,3.0,0.0,3.0,88.67,0.0,3.0,0.0,2.0,0.0,0.0,72.0920009613037,3.0,0.0,20.9001,-0.1903,0.0,0.0,1.0,4.0
+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%29,31.5918367346939,256.0,0.102040816326531,4.0,11.3126101586284,4.0,49.0,4.74542758279783,49.0,122.9,2.0,8.0,1.0,16.0,0.0,5.0,614.28598690033,8.0,5.0,160.3826,4.06100000000001,10.0,0.0,15.0,43.0
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,9.55102040816327,66.0,0.142857142857143,0.0,4.02216066481994,0.0,14.0,2.08333333333333,14.0,100.09,0.0,3.0,0.0,7.0,0.0,2.0,192.154997825623,3.0,2.0,48.638,2.8345,10.0,0.0,6.0,13.0
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,7.11111111111111,42.0,0.111111111111111,1.0,2.72222222222222,1.0,9.0,1.46938775510204,9.0,82.33,1.0,6.0,0.0,5.0,0.0,1.0,126.05099773407,6.0,1.0,22.9322,-0.5666,0.0,0.0,4.0,9.0
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,8.1,42.0,0.1,0.0,4.7603305785124,0.0,10.0,3.11111111111111,10.0,32.67,0.0,3.0,0.0,6.0,0.0,1.0,128.089997291565,3.0,1.0,38.2332,1.8718,0.0,0.0,5.0,10.0
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,24.0,0.2,0.0,1.63265306122449,0.0,5.0,5.33333333333333,5.0,0.0,0.0,0.0,4.0,3.0,0.0,0.0,100.013996124268,0.0,1.0,12.03,1.5182,0.0,0.0,2.0,6.0
+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%2C1-2H3,15.39,92.0,0.2,1.0,7.69526627218935,0.0,20.0,4.5,20.0,44.48,0.0,3.0,0.0,11.0,0.0,0.0,238.180994033813,3.0,4.0,79.3284,3.4564,12.0,0.0,10.0,19.0
+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%2C1H3,13.005,100.0,0.0,1.0,4.83555555555556,0.0,20.0,1.98347107438017,20.0,60.16,0.0,3.0,0.0,8.0,0.0,0.0,226.169994354248,3.0,0.0,68.8984,2.3526,12.0,0.0,7.0,18.0
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,10.5155555555556,70.0,0.0666666666666667,0.0,4.68,0.0,15.0,2.75,15.0,0.0,0.0,0.0,2.0,7.0,0.0,0.0,215.037994384766,0.0,1.0,61.898,4.6604,12.0,0.0,6.0,14.0
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,8.0,30.0,0.428571428571429,0.0,3.9375,0.0,7.0,2.8125,7.0,20.31,0.0,2.0,0.0,4.0,0.0,0.0,102.071997642517,2.0,3.0,33.602,0.8747,0.0,0.0,3.0,8.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,5.0,14.0,0.25,1.0,4.0,1.0,4.0,4.0,4.0,37.3,1.0,2.0,0.0,4.0,0.0,0.0,68.0309982299805,2.0,1.0,17.8328,0.257,0.0,0.0,3.0,5.0
+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%2C6H2,9.55102040816327,64.0,0.142857142857143,0.0,4.48148148148148,0.0,14.0,2.08333333333333,14.0,45.56,0.0,4.0,0.0,7.0,0.0,2.0,166.118996620178,4.0,2.0,46.4932,1.8378,6.0,0.0,6.0,13.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,10.0,40.0,0.444444444444444,2.0,4.7603305785124,2.0,9.0,4.48,9.0,114.37,0.0,7.0,0.0,6.0,0.0,0.0,142.053997993469,5.0,4.0,33.5824,-0.1611,0.0,0.0,5.0,10.0
+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%29,9.2421875,78.0,0.0,2.0,3.53875236294896,2.0,16.0,1.546875,16.0,56.94,0.0,2.0,0.0,7.0,0.0,3.0,176.137996673584,3.0,0.0,52.9034,1.2951,15.0,0.0,6.0,14.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.125,36.0,0.0,1.0,2.52,0.0,8.0,1.8,8.0,26.02,0.0,1.0,1.0,5.0,0.0,0.0,121.525997161865,1.0,0.0,35.8644,1.9222,6.0,0.0,4.0,8.0
+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%2C1-3H3,22.68,138.0,0.266666666666667,1.0,12.0,1.0,30.0,6.76,30.0,13.67,0.0,1.0,0.0,14.0,0.0,0.0,342.291991233826,1.0,8.0,120.8397,4.579,18.0,0.0,13.0,28.0
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,10.0833333333333,56.0,0.166666666666667,0.0,4.296875,1.0,12.0,2.77777777777778,12.0,85.95,0.0,3.0,0.0,7.0,1.0,0.0,162.079996109009,2.0,2.0,40.281,0.4815,6.0,0.0,6.0,12.0
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,5.0,16.0,0.25,2.0,2.25,2.0,4.0,4.0,4.0,44.08,1.0,2.0,0.0,3.0,0.0,0.0,66.0389986038208,2.0,1.0,20.5525,0.7077,0.0,0.0,2.0,5.0
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,7.11111111111111,40.0,0.111111111111111,0.0,3.2396694214876,0.0,9.0,1.70414201183432,9.0,32.67,0.0,3.0,0.0,5.0,0.0,1.0,116.078997612,3.0,1.0,33.5942,1.4801,0.0,0.0,4.0,9.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,5.0,14.0,0.25,0.0,4.0,0.0,4.0,4.0,4.0,17.07,0.0,1.0,0.0,4.0,0.0,0.0,64.0429983139038,1.0,1.0,20.878,0.7614,0.0,0.0,3.0,5.0
+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%29,15.8790170132325,108.0,0.217391304347826,2.0,7.51300728407908,2.0,23.0,3.50459707950243,23.0,79.06,0.0,4.0,0.0,10.0,0.0,2.0,266.198994636536,5.0,5.0,78.8254,1.7829,16.0,0.0,9.0,21.0
+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%2C1-2H3,14.409972299169,86.0,0.315789473684211,1.0,7.55555555555556,1.0,19.0,4.89795918367347,19.0,48.81,0.0,2.0,0.0,8.0,0.0,2.0,242.241996765137,3.0,6.0,79.4177,1.2942,11.0,0.0,7.0,18.0
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,9.0,34.0,0.5,2.0,4.83950617283951,2.0,8.0,3.55555555555556,8.0,76.75,1.0,5.0,1.0,5.0,0.0,0.0,129.049997329712,5.0,4.0,28.8315,0.4321,0.0,0.0,4.0,9.0
+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,15.39,98.0,0.15,0.0,6.18549346016647,0.0,20.0,3.98615916955017,20.0,0.0,0.0,0.0,5.0,10.0,0.0,0.0,345.418991088867,0.0,3.0,85.037,6.4955,12.0,0.0,9.0,19.0
+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%29,15.39,94.0,0.2,4.0,7.1358024691358,4.0,20.0,5.12,20.0,108.2,2.0,6.0,0.0,10.0,0.0,2.0,252.144994735718,6.0,4.0,59.5068,-1.8507,0.0,0.0,9.0,19.0
+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%2C1-2H3,15.0588235294118,80.0,0.352941176470588,0.0,6.80529300567108,0.0,17.0,5.0176,17.0,84.42,0.0,6.0,0.0,11.0,0.0,0.0,244.186996459961,6.0,6.0,62.786,2.3943,6.0,2.0,10.0,17.0
+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%29,23.6586888657648,158.0,0.129032258064516,1.0,8.859375,3.0,31.0,5.25777777777778,31.0,172.62,0.0,7.0,0.0,12.0,2.0,0.0,420.338994026184,9.0,4.0,103.472,3.9196,12.0,4.0,11.0,29.0
+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%2C1-6H3,33.884214910454,242.0,0.204081632653061,2.0,14.6319444444444,2.0,49.0,6.43681025275899,49.0,118.98,0.0,9.0,0.0,20.0,0.0,3.0,568.367985725403,9.0,10.0,159.4301,4.3232,16.0,0.0,19.0,44.0
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,9.55102040816327,66.0,0.0714285714285714,0.0,4.02216066481994,0.0,14.0,1.92,14.0,58.71,0.0,3.0,0.0,6.0,0.0,1.0,168.110996246338,1.0,1.0,50.565,2.6662,11.0,0.0,5.0,13.0
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,14.0625,76.0,0.3125,0.0,6.07438016528926,0.0,16.0,3.02972651605232,16.0,100.23,0.0,8.0,0.0,8.0,0.0,1.0,216.115996360779,9.0,5.0,55.2945,0.2911,5.0,0.0,7.0,16.0
+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%29,13.005,98.0,0.05,1.0,5.17479191438763,1.0,20.0,2.4,20.0,49.66,1.0,3.0,0.0,9.0,0.0,0.0,226.169994354248,3.0,1.0,70.7083,3.5059,12.0,0.0,8.0,18.0
+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%29,19.3263888888889,116.0,0.166666666666667,2.0,8.39273356401384,2.0,24.0,5.5,24.0,107.7,2.0,6.0,0.0,14.0,0.0,0.0,316.252994537354,6.0,4.0,89.1756,4.816,12.0,2.0,13.0,23.0
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,18.0,68.0,0.823529411764706,0.0,15.0588235294118,0.0,17.0,15.0,17.0,32.67,0.0,3.0,0.0,16.0,0.0,0.0,224.177994728088,3.0,14.0,79.503,5.3007,0.0,0.0,15.0,18.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,9.0,34.0,0.5,3.0,4.83950617283951,3.0,8.0,3.55555555555556,8.0,96.98,2.0,6.0,0.0,5.0,0.0,0.0,126.05099773407,6.0,4.0,29.9423,-0.5451,0.0,0.0,4.0,9.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,5.14285714285714,30.0,0.0,0.0,2.34375,0.0,7.0,1.5,7.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,84.076997756958,0.0,0.0,31.179,1.995,6.0,0.0,3.0,7.0
+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%2C1-4H3,22.2908093278464,132.0,0.0,2.0,9.46745562130178,2.0,27.0,5.51770095793419,27.0,94.34,1.0,6.0,0.0,10.0,0.0,2.0,338.209991455078,6.0,0.0,92.9477,1.1616,0.0,0.0,9.0,26.0
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,5.0,16.0,0.0,0.0,2.25,0.0,4.0,4.0,4.0,41.11,0.0,2.0,0.0,3.0,0.0,0.0,68.0349988937378,2.0,0.0,20.071,0.7317,0.0,0.0,2.0,5.0
+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%29,17.0526315789474,84.0,0.473684210526316,0.0,9.8336483931947,1.0,19.0,6.81656804733728,19.0,43.37,0.0,2.0,2.0,12.0,1.0,0.0,285.064992904663,3.0,9.0,78.7265,2.0432,6.0,0.0,11.0,19.0
+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%29,12.4567474048443,80.0,0.176470588235294,1.0,5.55765595463138,1.0,17.0,3.02972651605232,17.0,106.39,1.0,6.0,0.0,9.0,0.0,1.0,228.191997528076,7.0,3.0,62.9018,2.455,10.0,0.0,8.0,16.0
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,5.14285714285714,32.0,0.0,1.0,1.85185185185185,1.0,7.0,0.96,7.0,56.62,0.0,2.0,0.0,3.0,0.0,1.0,108.125,3.0,0.0,30.46,0.7088,5.0,0.0,2.0,7.0
+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%29,11.484375,74.0,0.125,1.0,5.36507936507936,1.0,16.0,2.76543209876543,16.0,41.82,1.0,3.0,0.0,8.0,0.0,0.0,190.136995315552,3.0,2.0,60.5638,2.7624,11.0,0.0,7.0,15.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,6.69421487603306,52.0,0.0,1.0,2.56,1.0,11.0,1.2409972299169,11.0,38.69,0.0,3.0,0.0,5.0,0.0,1.0,132.073996543884,3.0,0.0,34.2298,1.1209,6.0,0.0,4.0,10.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.14285714285714,30.0,0.0,0.0,2.34375,0.0,7.0,1.5,7.0,0.0,0.0,0.0,1.0,4.0,0.0,0.0,107.518997192383,0.0,0.0,31.452,2.34,6.0,0.0,3.0,7.0
+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%29,16.3718820861678,96.0,0.380952380952381,5.0,8.44444444444444,3.0,21.0,5.7315296566077,21.0,220.4,0.0,9.0,0.0,13.0,0.0,2.0,316.356000900269,11.0,8.0,86.6239,1.2275,10.0,0.0,12.0,20.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,10.0,38.0,0.555555555555556,1.0,5.76,1.0,9.0,5.53086419753086,9.0,93.07,0.0,2.0,0.0,7.0,1.0,0.0,150.137998580933,3.0,5.0,42.1196,-1.51,0.0,0.0,6.0,10.0
+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%29,41.6288088642659,282.0,0.157894736842105,4.0,18.0697278911565,3.0,57.0,10.5024005486968,57.0,300.12,0.0,14.0,0.0,27.0,2.0,0.0,710.563988685608,16.0,9.0,193.9072,8.5472,30.0,4.0,26.0,52.0
+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%29,20.7270408163265,128.0,0.285714285714286,3.0,11.1111111111111,3.0,28.0,6.84297520661157,28.0,79.87,1.0,4.0,0.0,17.0,0.0,2.0,330.241992950439,5.0,8.0,98.3364,1.7483,11.0,0.0,16.0,26.0
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,11.484375,72.0,0.1875,0.0,5.915,0.0,16.0,3.5,16.0,82.33,0.0,6.0,0.0,9.0,0.0,2.0,232.244998931885,6.0,3.0,60.5334,0.4597,0.0,0.0,8.0,15.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,5.0,16.0,0.25,0.0,2.25,0.0,4.0,4.0,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,60.0549983978271,0.0,1.0,25.011,1.7485,0.0,0.0,2.0,5.0
+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%2C1-3H3,17.8112,130.0,0.0,3.0,6.06375,3.0,25.0,2.80612244897959,25.0,97.5,2.0,6.0,0.0,8.0,0.0,3.0,302.176992416382,6.0,0.0,78.0545,-0.240499999999999,0.0,0.0,7.0,23.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,8.1,48.0,0.0,1.0,2.93877551020408,0.0,10.0,1.75,10.0,26.02,0.0,1.0,0.0,5.0,0.0,0.0,122.105997085571,1.0,0.0,45.0654,2.194,6.0,0.0,4.0,10.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,6.0,20.0,0.4,0.0,3.2,0.0,5.0,5.33333333333333,5.0,26.3,0.0,2.0,0.0,4.0,0.0,0.0,80.0419979095459,2.0,2.0,21.963,0.693,0.0,0.0,3.0,6.0
+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%29,13.0,54.0,0.5,1.0,6.45333333333333,4.0,12.0,8.33333333333333,12.0,124.83,0.0,3.0,0.0,6.0,3.0,0.0,182.066995620728,6.0,6.0,34.7782,-6.879,0.0,0.0,5.0,13.0
+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%29,10.1730103806228,84.0,0.0,2.0,3.7856,2.0,17.0,1.64571428571429,17.0,56.94,0.0,2.0,0.0,7.0,0.0,3.0,188.148996353149,3.0,0.0,57.6404,1.6035,15.0,0.0,6.0,15.0
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,10.0,42.0,0.444444444444444,0.0,4.0,0.0,9.0,5.53086419753086,9.0,32.67,0.0,3.0,3.0,5.0,0.0,0.0,149.050995826721,3.0,4.0,29.097,1.552,0.0,0.0,4.0,10.0
+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%29,11.0,44.0,0.4,1.0,5.625,2.0,10.0,7.90123456790123,10.0,75.96,1.0,4.0,0.0,7.0,1.0,0.0,148.076996803284,5.0,4.0,38.6783,-1.0504,0.0,0.0,6.0,11.0
+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%29,19.047619047619,98.0,0.428571428571429,5.0,9.20918367346939,5.0,21.0,9.58579881656805,21.0,113.04,1.0,5.0,3.0,14.0,0.0,1.0,289.155993461609,6.0,9.0,70.3366,1.5092,5.0,0.0,13.0,21.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,8.1,48.0,0.0,1.0,2.93877551020408,1.0,10.0,1.75,10.0,20.23,0.0,1.0,3.0,5.0,0.0,0.0,194.423995018005,1.0,0.0,43.1368,3.3524,6.0,0.0,4.0,10.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,3.2,22.0,0.0,0.0,1.0,0.0,5.0,0.444444444444444,5.0,26.3,0.0,2.0,0.0,3.0,0.0,1.0,68.0309982299805,2.0,0.0,15.576,-0.0667,0.0,0.0,2.0,5.0
+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%29,10.1730103806228,84.0,0.0,3.0,3.7856,3.0,17.0,1.64571428571429,17.0,55.43,0.0,1.0,0.0,7.0,0.0,2.0,186.152996063232,1.0,0.0,60.7471,2.4371,15.0,0.0,6.0,15.0
+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%29,13.9591836734694,106.0,0.0476190476190476,2.0,5.080078125,2.0,21.0,2.49215792320173,21.0,77.54,2.0,5.0,0.0,10.0,0.0,2.0,242.172994613647,5.0,1.0,66.6002,1.327,6.0,0.0,9.0,19.0
+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%2C1-2H3,19.3222354340071,154.0,0.0689655172413793,3.0,6.25,3.0,29.0,2.48601989116157,29.0,94.83,3.0,5.0,0.0,12.0,0.0,0.0,332.225991249084,5.0,2.0,95.0484,1.5576,0.0,0.0,11.0,26.0
+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%29,13.9591836734694,102.0,0.0952380952380952,2.0,5.78,2.0,21.0,2.88,21.0,118.68,1.0,5.0,0.0,10.0,0.0,2.0,266.216996192932,4.0,2.0,68.9229,3.182,11.0,0.0,9.0,19.0
+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%2C7-10H2,17.4156378600823,130.0,0.111111111111111,0.0,7.70914127423823,0.0,27.0,3.75887573964497,27.0,112.31,0.0,6.0,0.0,11.0,0.0,3.0,328.267994880676,5.0,3.0,91.5052,3.6913,16.0,0.0,10.0,24.0
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,5.0,16.0,0.25,1.0,2.25,1.0,4.0,4.0,4.0,67.77,0.0,1.0,0.0,3.0,1.0,0.0,70.0269985198975,2.0,1.0,15.5826,-3.0218,0.0,0.0,2.0,5.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,8.1,48.0,0.1,0.0,2.93877551020408,0.0,10.0,1.55017301038062,10.0,63.64,0.0,3.0,0.0,5.0,0.0,1.0,134.073997497559,2.0,1.0,36.767,1.1599,5.0,0.0,4.0,10.0
+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,13.44,164.0,0.0,0.0,2.22222222222222,0.0,25.0,0.473372781065089,25.0,0.0,0.0,0.0,11.0,6.0,0.0,0.0,510.092987060547,0.0,0.0,92.452,5.8616,0.0,0.0,5.0,21.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,5.0,16.0,0.25,0.0,2.25,0.0,4.0,4.0,4.0,32.67,0.0,3.0,0.0,3.0,0.0,0.0,68.0349988937378,3.0,1.0,19.482,0.2294,0.0,0.0,2.0,5.0
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,11.0,50.0,0.3,0.0,3.6,0.0,10.0,1.97530864197531,10.0,36.6,0.0,4.0,0.0,4.0,0.0,0.0,161.059998512268,4.0,3.0,48.6675,0.7793,0.0,0.0,3.0,11.0
+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%29,11.0769230769231,60.0,0.230769230769231,2.0,5.0242214532872,1.0,13.0,3.32409972299169,13.0,99.73,0.0,6.0,0.0,7.0,0.0,1.0,172.106997489929,6.0,3.0,45.3086,0.0689000000000001,5.0,0.0,6.0,13.0
+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%2C1-2H3,35.3107638888889,240.0,0.270833333333333,2.0,14.6319444444444,2.0,48.0,6.95155709342561,48.0,104.14,2.0,7.0,2.0,24.0,0.0,0.0,601.291984558105,7.0,13.0,171.9546,5.41540000000001,6.0,0.0,23.0,44.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,12.0714285714286,68.0,0.0,0.0,4.68,0.0,14.0,2.02040816326531,14.0,47.58,0.0,2.0,4.0,6.0,0.0,0.0,265.913993835449,2.0,0.0,55.912,4.04356,6.0,0.0,5.0,14.0
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,11.0,44.0,0.5,2.0,5.625,2.0,10.0,6.4,10.0,73.13,2.0,5.0,0.0,6.0,0.0,0.0,148.076996803284,5.0,5.0,40.7296,-0.2686,0.0,0.0,5.0,11.0
+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%2C4-5H2,10.1730103806228,84.0,0.0588235294117647,0.0,3.7856,0.0,17.0,1.55555555555556,17.0,45.82,0.0,2.0,0.0,6.0,0.0,0.0,190.136995315552,0.0,1.0,60.178,3.3698,11.0,0.0,5.0,15.0
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,12.0,46.0,0.545454545454545,2.0,7.63888888888889,2.0,11.0,5.32544378698225,11.0,85.49,2.0,6.0,1.0,8.0,0.0,0.0,185.525996208191,6.0,6.0,45.2376,0.1149,0.0,0.0,7.0,12.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,6.0,20.0,0.4,2.0,3.2,2.0,5.0,5.33333333333333,5.0,53.31,1.0,3.0,0.0,4.0,0.0,0.0,82.0379981994629,3.0,2.0,21.9815,0.5157,0.0,0.0,3.0,6.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,3.2,22.0,0.2,0.0,1.0,0.0,5.0,0.326530612244898,5.0,12.53,0.0,1.0,0.0,3.0,0.0,1.0,64.0429983139038,1.0,1.0,20.031,0.7952,0.0,0.0,2.0,5.0
+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%29,19.7530864197531,128.0,0.185185185185185,1.0,9.27392257121987,1.0,27.0,5.04166666666667,27.0,63.68,0.0,4.0,2.0,12.0,0.0,1.0,363.114991188049,4.0,5.0,96.5842,4.3926,12.0,0.0,11.0,25.0
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,8.1,44.0,0.2,2.0,4.0,2.0,10.0,2.28571428571429,10.0,61.69,0.0,4.0,0.0,7.0,0.0,0.0,132.077997207642,4.0,2.0,37.3062,1.8856,6.0,0.0,6.0,10.0
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,6.125,34.0,0.125,0.0,3.11111111111111,0.0,8.0,1.8,8.0,41.9,0.0,4.0,0.0,5.0,0.0,1.0,108.055997848511,4.0,1.0,25.3732,0.4091,0.0,0.0,4.0,8.0
+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%2C1H3,13.44,126.0,0.0,0.0,5.0,0.0,25.0,1.92627824019025,25.0,0.0,0.0,0.0,0.0,10.0,0.0,0.0,252.230993270874,0.0,0.0,91.105,5.5532,21.0,0.0,9.0,21.0
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,10.0833333333333,54.0,0.25,0.0,4.88888888888889,0.0,12.0,2.77777777777778,12.0,62.1,0.0,5.0,0.0,8.0,0.0,0.0,158.095996856689,5.0,3.0,46.095,2.2021,6.0,0.0,7.0,12.0
+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%2C1-6H2,10.88,102.0,0.15,0.0,3.74609781477627,0.0,20.0,1.41964689904934,20.0,43.17,0.0,5.0,0.0,7.0,0.0,3.0,218.150995254517,5.0,3.0,53.1826,-1.0058,0.0,0.0,6.0,17.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,10.0,38.0,0.555555555555556,0.0,5.76,0.0,9.0,7.0,9.0,26.3,0.0,2.0,0.0,7.0,0.0,0.0,128.085996627808,2.0,5.0,40.611,1.7617,0.0,0.0,6.0,10.0
+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%29,16.3718820861678,104.0,0.19047619047619,1.0,6.40582726326743,1.0,21.0,4.25,21.0,132.68,1.0,5.0,3.0,11.0,0.0,2.0,303.17699432373,5.0,4.0,64.4168,3.9848,10.0,0.0,10.0,20.0
+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%2C3-4H2,12.4567474048443,86.0,0.117647058823529,0.0,4.3491124260355,0.0,17.0,2.48828125,17.0,62.68,0.0,4.0,3.0,7.0,0.0,1.0,292.5299949646,4.0,2.0,62.8682,2.8514,0.0,0.0,6.0,16.0
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,3.0,6.0,0.0,1.0,2.0,1.0,2.0,0.0,2.0,20.23,1.0,1.0,0.0,2.0,0.0,0.0,40.0209989547729,1.0,0.0,12.7598,-0.00140000000000001,0.0,0.0,1.0,3.0
+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%2C1H3,19.7530864197531,134.0,0.037037037037037,3.0,7.935,3.0,27.0,3.70408163265306,27.0,97.5,2.0,6.0,0.0,9.0,0.0,3.0,326.198991775513,6.0,1.0,87.1925,0.2374,0.0,0.0,8.0,25.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,10.5155555555556,70.0,0.0666666666666667,2.0,4.68,0.0,15.0,2.75,15.0,52.04,0.0,2.0,0.0,9.0,0.0,0.0,172.14599609375,2.0,1.0,60.7028,2.518,12.0,0.0,8.0,14.0
+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%29,47.4784580498866,326.0,0.142857142857143,6.0,17.8752,8.0,63.0,10.52734375,63.0,437.74,0.0,18.0,0.0,27.0,4.0,0.0,852.645988464355,22.0,9.0,199.1444,5.1616,24.0,8.0,26.0,58.0
+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%2C21-22H2,16.84375,114.0,0.0833333333333333,3.0,7.71349862258953,1.0,24.0,4.30839002267574,24.0,75.89,0.0,3.0,0.0,10.0,0.0,0.0,270.22999382019,3.0,2.0,93.7375,3.7987,12.0,0.0,9.0,22.0
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,5.14285714285714,30.0,0.0,1.0,2.34375,1.0,7.0,1.18518518518519,7.0,32.59,0.0,2.0,0.0,4.0,0.0,0.0,90.0609979629517,2.0,0.0,27.6895,1.3906,0.0,0.0,3.0,7.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.484375,74.0,0.125,2.0,5.36507936507936,0.0,16.0,3.5,16.0,61.27,0.0,3.0,0.0,10.0,0.0,0.0,188.144995689392,3.0,2.0,61.7828,2.6433,12.0,0.0,9.0,15.0
+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%2C1H3,11.1111111111111,88.0,0.0555555555555556,1.0,4.3491124260355,0.0,18.0,1.86121256391527,18.0,48.39,0.0,2.0,0.0,8.0,0.0,1.0,202.147994995117,3.0,1.0,64.6844,3.1768,15.0,0.0,7.0,16.0
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,11.484375,72.0,0.1875,0.0,5.915,0.0,16.0,2.98224852071006,16.0,32.67,0.0,3.0,0.0,8.0,0.0,0.0,188.144995689392,2.0,3.0,60.818,3.5061,12.0,0.0,7.0,15.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,8.59171597633136,62.0,0.0,2.0,3.39506172839506,0.0,13.0,1.5625,13.0,52.04,0.0,2.0,0.0,5.0,0.0,0.0,148.123996734619,2.0,0.0,52.7728,2.0042,11.0,0.0,4.0,12.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,6.0,20.0,0.2,1.0,3.2,1.0,5.0,3.0,5.0,32.59,0.0,2.0,0.0,4.0,0.0,0.0,78.0499982833862,2.0,1.0,25.1865,1.2465,0.0,0.0,3.0,6.0
+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%2C1-4H3,16.3718820861678,100.0,0.19047619047619,0.0,7.31985731272295,0.0,21.0,4.25,21.0,23.55,0.0,3.0,0.0,12.0,0.0,0.0,248.199994087219,3.0,4.0,84.9705,3.0496,12.0,0.0,11.0,20.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,3.0,6.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,17.07,0.0,1.0,0.0,2.0,0.0,0.0,40.0209989547729,1.0,0.0,11.738,0.2052,0.0,0.0,1.0,3.0
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,5.0,20.0,0.0,0.0,1.0,0.0,4.0,0.0,4.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,113.925996780396,0.0,0.0,21.219,2.1072,0.0,0.0,1.0,5.0
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,12.0,44.0,0.727272727272727,1.0,9.09090909090909,1.0,11.0,7.43801652892562,11.0,52.9,1.0,4.0,0.0,9.0,0.0,0.0,156.099996566772,4.0,8.0,48.5958,1.5424,0.0,0.0,8.0,12.0
+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%29,14.0625,72.0,0.375,3.0,7.35,3.0,16.0,5.26446280991736,16.0,53.16,0.0,4.0,0.0,11.0,0.0,0.0,202.151995658875,4.0,6.0,64.9436,1.0488,6.0,0.0,10.0,16.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,7.11111111111111,40.0,0.111111111111111,0.0,3.2396694214876,0.0,9.0,2.0,9.0,3.24,0.0,1.0,0.0,5.0,0.0,0.0,110.094997406006,1.0,1.0,40.769,1.7526,6.0,0.0,4.0,9.0
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,11.1111111111111,88.0,0.0555555555555556,0.0,4.3491124260355,0.0,18.0,1.86121256391527,18.0,52.58,0.0,2.0,0.0,7.0,0.0,2.0,208.127994537354,4.0,1.0,58.808,2.5478,15.0,0.0,6.0,16.0
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,9.0,34.0,0.5,2.0,4.83950617283951,2.0,8.0,3.55555555555556,8.0,76.75,1.0,5.0,0.0,5.0,0.0,0.0,122.062997817993,5.0,4.0,33.0535,0.6486,0.0,0.0,4.0,9.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,10.0,38.0,0.555555555555556,0.0,5.76,0.0,9.0,3.70247933884298,9.0,58.97,0.0,5.0,0.0,6.0,0.0,0.0,136.065997123718,5.0,5.0,35.197,1.1462,0.0,0.0,5.0,10.0
+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%29,14.409972299169,90.0,0.210526315789474,1.0,6.43786982248521,1.0,19.0,3.99583766909469,19.0,124.48,0.0,5.0,0.0,11.0,0.0,2.0,256.201996803284,5.0,4.0,71.0437,3.6422,10.0,0.0,10.0,18.0
+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%29,22.68,146.0,0.166666666666667,2.0,9.87128177393186,3.0,30.0,5.3890306122449,30.0,119.25,1.0,6.0,1.0,14.0,1.0,1.0,385.673990249634,7.0,5.0,100.4916,1.8128,12.0,0.0,13.0,28.0
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,9.0,34.0,0.5,2.0,4.83950617283951,2.0,8.0,4.5,8.0,73.13,2.0,5.0,0.0,6.0,0.0,0.0,124.054997444153,5.0,4.0,31.5176,-1.0472,0.0,0.0,5.0,9.0
+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%29,11.1111111111111,90.0,0.0,2.0,4.03292181069959,2.0,18.0,1.76454293628809,18.0,70.35,0.0,3.0,0.0,7.0,0.0,2.0,202.155996322632,4.0,0.0,60.9574,1.2375,15.0,0.0,6.0,16.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,9.0,36.0,0.5,2.0,3.92,2.0,8.0,2.0,8.0,40.46,2.0,2.0,2.0,4.0,0.0,0.0,251.860996246338,2.0,4.0,44.1926,0.7472,0.0,0.0,3.0,9.0
+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%2C7-10H2,19.7530864197531,128.0,0.259259259259259,2.0,9.27392257121987,2.0,27.0,4.6464,27.0,143.54,2.0,7.0,0.0,11.0,0.0,2.0,344.266994476318,6.0,7.0,98.0576,2.5807,16.0,0.0,10.0,25.0
+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%29,10.5155555555556,72.0,0.133333333333333,2.0,4.24489795918367,2.0,15.0,2.34319526627219,15.0,124.63,0.0,4.0,0.0,8.0,0.0,2.0,192.089996337891,4.0,2.0,43.2324,1.1736,10.0,0.0,7.0,14.0
+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%29,12.4567474048443,80.0,0.176470588235294,1.0,5.55765595463138,1.0,17.0,3.25,17.0,107.15,1.0,6.0,0.0,9.0,0.0,2.0,216.111995697021,5.0,3.0,51.7322,0.648,5.0,0.0,8.0,16.0
+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%2C2-5H3,25.2622222222222,146.0,0.1,1.0,11.0394808004327,1.0,30.0,6.49108367626886,30.0,100.41,0.0,7.0,0.0,11.0,0.0,2.0,378.230990409851,7.0,3.0,102.4009,1.5084,0.0,0.0,10.0,29.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,4.0,10.0,0.0,0.0,3.0,0.0,3.0,4.0,3.0,23.79,0.0,1.0,0.0,3.0,0.0,0.0,50.0399990081787,1.0,0.0,15.81,0.69598,0.0,0.0,2.0,4.0
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,5.0,16.0,0.25,0.0,2.25,0.0,4.0,4.0,4.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,83.496997833252,0.0,1.0,25.19,1.9249,0.0,0.0,2.0,5.0
+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%29,10.5155555555556,72.0,0.133333333333333,2.0,4.24489795918367,2.0,15.0,2.34319526627219,15.0,126.84,0.0,3.0,0.0,8.0,0.0,2.0,206.161997795105,3.0,2.0,51.0484,2.2471,10.0,0.0,7.0,14.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,7.11111111111111,40.0,0.111111111111111,1.0,3.2396694214876,0.0,9.0,1.70414201183432,9.0,35.25,0.0,2.0,0.0,5.0,0.0,0.0,114.082997322083,2.0,1.0,37.4064,1.2774,6.0,0.0,4.0,9.0
+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%2C1-6H2,19.047619047619,96.0,0.428571428571429,6.0,9.9039780521262,6.0,21.0,5.0,21.0,169.77,6.0,12.0,0.0,8.0,0.0,1.0,288.134994506836,12.0,9.0,69.7788,-4.0104,6.0,0.0,7.0,21.0
+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%29,16.3718820861678,98.0,0.142857142857143,2.0,7.85204081632653,2.0,21.0,5.37890625,21.0,74.05,1.0,5.0,0.0,12.0,0.0,0.0,254.183994293213,5.0,3.0,80.8015,3.1476,6.0,0.0,11.0,20.0
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,16.0,60.0,0.8,0.0,13.0666666666667,0.0,15.0,13.0,15.0,32.67,0.0,3.0,0.0,14.0,0.0,0.0,200.155995368958,3.0,12.0,70.269,4.5205,0.0,0.0,13.0,16.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.0,10.0,0.333333333333333,0.0,3.0,0.0,3.0,4.0,3.0,0.0,0.0,0.0,2.0,3.0,0.0,0.0,94.9279975891113,0.0,1.0,21.44,1.464,0.0,0.0,2.0,4.0
+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%2C1-3H3,14.409972299169,96.0,0.0,2.0,5.17479191438763,2.0,19.0,2.28435455086258,19.0,83.83,2.0,5.0,0.0,8.0,0.0,1.0,236.137993812561,5.0,0.0,62.7916,1.721,0.0,0.0,7.0,18.0
+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,13.9591836734694,106.0,0.0,3.0,5.080078125,3.0,21.0,2.08601177003169,21.0,94.83,0.0,5.0,0.0,8.0,0.0,0.0,248.148993492126,5.0,0.0,64.7434,1.5788,12.0,0.0,7.0,19.0
+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%29,10.1730103806228,84.0,0.0,2.0,3.7856,2.0,17.0,1.55555555555556,17.0,57.46,0.0,2.0,0.0,7.0,0.0,2.0,188.148996353149,3.0,0.0,58.4254,1.5341,15.0,0.0,6.0,15.0
+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%2C1-3H3,17.3553719008264,100.0,0.318181818181818,1.0,9.20918367346939,1.0,22.0,5.9504132231405,22.0,29.8,0.0,3.0,0.0,11.0,0.0,1.0,262.206994056702,3.0,7.0,88.0927,1.2413,12.0,0.0,10.0,21.0
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,12.4567474048443,82.0,0.0588235294117647,0.0,5.10416666666667,0.0,17.0,2.83111111111111,17.0,0.0,0.0,0.0,4.0,9.0,0.0,0.0,285.943992614746,0.0,1.0,71.918,5.9672,12.0,0.0,8.0,16.0
+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%2C1-2H3,19.7530864197531,134.0,0.037037037037037,3.0,7.935,3.0,27.0,3.70408163265306,27.0,97.5,2.0,6.0,0.0,9.0,0.0,3.0,326.198991775513,6.0,1.0,87.2165,0.317300000000001,0.0,0.0,8.0,25.0
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,6.125,34.0,0.125,0.0,3.11111111111111,0.0,8.0,1.8,8.0,32.67,0.0,3.0,0.0,5.0,0.0,1.0,104.067997932434,3.0,1.0,28.9052,0.8676,0.0,0.0,4.0,8.0
+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%2C1-3H3,17.3553719008264,106.0,0.227272727272727,0.0,7.51300728407908,0.0,22.0,4.73338203067933,22.0,35.53,0.0,3.0,1.0,13.0,0.0,0.0,287.636992454529,3.0,5.0,83.611,4.3374,12.0,0.0,12.0,21.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,8.1,44.0,0.2,2.0,4.0,1.0,10.0,2.28571428571429,10.0,68.01,0.0,4.0,0.0,6.0,0.0,1.0,130.085997581482,4.0,2.0,35.8906,-0.3149,6.0,0.0,5.0,10.0
+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%2B1,41.1694101508916,264.0,0.222222222222222,0.0,18.5562130177515,2.0,54.0,11.2753019575177,54.0,140.65,0.0,6.0,0.0,22.0,2.0,0.0,670.577987670898,8.0,12.0,196.6482,8.3504,24.0,4.0,21.0,50.0
+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%2C1-2H3,20.7270408163265,142.0,0.0357142857142857,2.0,7.78799351000541,2.0,28.0,3.68,28.0,122.49,2.0,7.0,0.0,9.0,0.0,3.0,342.197991371155,7.0,1.0,89.6208,0.136600000000001,0.0,0.0,8.0,26.0
+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%29,28.0193905817175,196.0,0.131578947368421,1.0,10.285,4.0,38.0,6.02770083102493,38.0,238.2,0.0,9.0,0.0,14.0,3.0,0.0,524.424993515015,12.0,5.0,118.6129,4.2066,17.0,6.0,13.0,35.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,5.76,46.0,0.1,0.0,2.31952662721893,0.0,10.0,0.996539792387543,10.0,12.53,0.0,1.0,0.0,5.0,0.0,1.0,112.086997032166,1.0,1.0,35.135,1.7579,6.0,0.0,4.0,9.0
+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%29,12.0714285714286,64.0,0.142857142857143,2.0,5.77777777777778,2.0,14.0,4.38781163434903,14.0,69.19,0.0,3.0,1.0,8.0,0.0,1.0,201.575996398926,3.0,2.0,54.7514,0.6209,6.0,0.0,7.0,14.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,12.0,50.0,0.454545454545455,4.0,5.61224489795918,4.0,11.0,3.515625,11.0,80.92,4.0,4.0,2.0,7.0,0.0,0.0,295.869995117188,4.0,5.0,51.6152,-0.7802,0.0,0.0,6.0,12.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,7.11111111111111,40.0,0.111111111111111,1.0,3.2396694214876,1.0,9.0,2.0,9.0,29.46,0.0,2.0,0.0,6.0,0.0,0.0,116.074996948242,2.0,1.0,34.6588,1.4008,6.0,0.0,5.0,9.0
+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%29,16.3718820861678,100.0,0.19047619047619,2.0,7.31985731272295,2.0,21.0,3.81440443213296,21.0,53.31,1.0,3.0,1.0,9.0,0.0,0.0,273.633993148804,3.0,4.0,78.9475,3.7262,12.0,0.0,8.0,20.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,5.0,16.0,0.0,0.0,2.25,0.0,4.0,4.0,4.0,0.0,0.0,0.0,1.0,3.0,0.0,0.0,83.496997833252,0.0,0.0,25.284,2.1489,0.0,0.0,2.0,5.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,11.0,40.0,0.7,0.0,8.1,0.0,10.0,6.4,10.0,32.67,0.0,3.0,0.0,8.0,0.0,0.0,140.10099697113,3.0,7.0,47.184,2.57,0.0,0.0,7.0,11.0
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,7.0,22.0,0.666666666666667,2.0,6.0,2.0,6.0,6.0,6.0,49.69,2.0,3.0,0.0,6.0,0.0,0.0,96.040997505188,3.0,4.0,24.9906,-1.0124,0.0,0.0,5.0,7.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,9.09090909090909,50.0,0.0909090909090909,2.0,4.13265306122449,2.0,11.0,3.26530612244898,11.0,52.82,1.0,3.0,0.0,7.0,0.0,0.0,142.09299659729,3.0,1.0,43.5046,2.0001,6.0,0.0,6.0,11.0
+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%29,13.0,54.0,0.416666666666667,2.0,6.45333333333333,2.0,12.0,5.33333333333333,12.0,85.49,2.0,6.0,1.0,7.0,0.0,0.0,197.536995887756,6.0,5.0,49.5606,0.8494,0.0,0.0,6.0,13.0
+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%29,11.0769230769231,58.0,0.230769230769231,1.0,5.671875,1.0,13.0,4.1522491349481,13.0,41.82,1.0,3.0,0.0,9.0,0.0,0.0,166.114995956421,3.0,3.0,53.0088,2.6932,6.0,0.0,8.0,13.0
+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%29,17.3553719008264,110.0,0.136363636363636,0.0,6.62993572084481,1.0,22.0,3.85484830458061,22.0,85.89,0.0,4.0,1.0,9.0,1.0,1.0,313.67699432373,5.0,3.0,75.9972,2.3888,6.0,2.0,8.0,21.0
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,14.0,52.0,0.769230769230769,1.0,11.0769230769231,1.0,13.0,13.0909090909091,13.0,67.77,0.0,1.0,0.0,12.0,1.0,0.0,178.125995635986,2.0,10.0,57.1356,0.489099999999999,0.0,0.0,11.0,14.0
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,13.4320987654321,82.0,0.166666666666667,0.0,6.80529300567108,0.0,18.0,4.30178326474623,18.0,27.96,0.0,3.0,0.0,11.0,0.0,0.0,210.174995422363,3.0,3.0,71.387,4.168,12.0,0.0,10.0,17.0
+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%29,10.5155555555556,72.0,0.133333333333333,1.0,4.24489795918367,1.0,15.0,2.34319526627219,15.0,118.11,0.0,5.0,0.0,8.0,0.0,2.0,194.08199596405,5.0,2.0,42.4868,1.4666,10.0,0.0,7.0,14.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,6.125,36.0,0.0,2.0,2.52,0.0,8.0,1.48760330578512,8.0,52.04,0.0,2.0,0.0,4.0,0.0,0.0,100.079998016357,2.0,0.0,35.2668,0.851,6.0,0.0,3.0,8.0
+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%2C1-5H3,22.2908093278464,128.0,0.333333333333333,1.0,10.518626734843,1.0,27.0,5.51770095793419,27.0,30.74,0.0,2.0,0.0,8.0,0.0,0.0,322.257991790771,2.0,9.0,108.5327,3.2375,12.0,0.0,7.0,26.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,10.0,40.0,0.444444444444444,2.0,4.7603305785124,2.0,9.0,4.48,9.0,76.75,1.0,5.0,0.0,5.0,0.0,0.0,134.073997497559,5.0,4.0,37.6945,1.1186,0.0,0.0,4.0,10.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.14285714285714,30.0,0.142857142857143,0.0,2.34375,0.0,7.0,1.18518518518519,7.0,30.21,0.0,1.0,0.0,4.0,0.0,1.0,92.0529975891113,2.0,1.0,24.0955,1.0921,5.0,0.0,3.0,7.0
+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%29,17.0526315789474,86.0,0.421052631578947,1.0,9.03125,1.0,19.0,5.87755102040816,19.0,71.01,0.0,2.0,2.0,11.0,1.0,0.0,287.06099319458,3.0,8.0,78.3026,-0.1265,6.0,0.0,10.0,19.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,8.1,50.0,0.0,0.0,2.56,0.0,10.0,2.28571428571429,10.0,17.07,0.0,1.0,0.0,4.0,0.0,0.0,124.097996711731,1.0,0.0,41.779,2.3218,0.0,0.0,3.0,10.0
+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%29,24.638671875,164.0,0.125,1.0,9.0944,3.0,32.0,5.50676378772112,32.0,176.11,0.0,7.0,0.0,13.0,2.0,0.0,432.34999370575,9.0,4.0,106.4566,5.8558,17.0,4.0,12.0,30.0
+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%29,15.39,112.0,0.1,0.0,4.01388888888889,2.0,20.0,1.36979785969084,20.0,80.26,0.0,2.0,6.0,6.0,2.0,0.0,384.812990188599,4.0,2.0,68.704,0.5641,0.0,0.0,5.0,19.0
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,12.0,46.0,0.636363636363636,2.0,7.63888888888889,2.0,11.0,6.25,11.0,76.75,1.0,5.0,0.0,8.0,0.0,0.0,158.095996856689,5.0,7.0,46.9985,2.0429,0.0,0.0,7.0,12.0
+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%29,15.0,62.0,0.5,2.0,8.18685121107266,2.0,14.0,6.9757785467128,14.0,133.03,1.0,6.0,0.0,10.0,1.0,0.0,204.100996017456,7.0,7.0,52.2264,-2.3458,0.0,0.0,9.0,15.0
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,11.484375,80.0,0.0625,0.0,4.10763888888889,0.0,16.0,1.96875,16.0,32.67,0.0,3.0,0.0,6.0,0.0,1.0,188.144995689392,3.0,1.0,59.2462,3.4349,6.0,0.0,5.0,15.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,7.63888888888889,56.0,0.0,1.0,3.1640625,0.0,12.0,1.6,12.0,26.02,0.0,1.0,0.0,6.0,0.0,0.0,134.116996765137,1.0,0.0,48.3604,2.422,11.0,0.0,5.0,11.0
+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,12.0554016620499,92.0,0.105263157894737,0.0,4.93827160493827,0.0,19.0,2.29072315558802,19.0,76.26,0.0,3.0,0.0,9.0,0.0,3.0,222.138995170593,3.0,2.0,61.716,3.0257,15.0,0.0,8.0,17.0
+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%2C1-5H3,35.3107638888889,236.0,0.291666666666667,0.0,15.48,0.0,48.0,7.84765625,48.0,29.54,0.0,3.0,2.0,25.0,0.0,0.0,585.339984893799,3.0,14.0,186.725,10.4663,6.0,0.0,24.0,44.0
+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%29,18.0,78.0,0.470588235294118,5.0,8.99173553719008,5.0,17.0,5.68047337278106,17.0,163.25,5.0,10.0,0.0,10.0,0.0,0.0,250.101994514465,10.0,8.0,58.58,-2.8439,0.0,0.0,9.0,18.0
+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%2C1-2H3,20.3136,110.0,0.52,0.0,12.3688888888889,0.0,25.0,7.42439737034332,25.0,46.15,0.0,5.0,0.0,16.0,0.0,1.0,308.203991889954,5.0,13.0,92.762,3.7177,6.0,0.0,15.0,24.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,5.14285714285714,30.0,0.142857142857143,0.0,2.34375,0.0,7.0,1.18518518518519,7.0,32.67,0.0,3.0,0.0,4.0,0.0,1.0,92.0569982528687,3.0,1.0,24.3822,0.7015,0.0,0.0,3.0,7.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,6.125,34.0,0.125,0.0,3.11111111111111,0.0,8.0,1.8,8.0,41.9,0.0,4.0,0.0,5.0,0.0,1.0,108.055997848511,4.0,1.0,25.4672,0.6331,0.0,0.0,4.0,8.0
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,13.0666666666667,62.0,0.0666666666666667,0.0,9.2421875,0.0,15.0,6.9757785467128,15.0,32.67,0.0,3.0,0.0,8.0,0.0,1.0,188.144995689392,3.0,1.0,61.3182,3.8223,0.0,0.0,7.0,15.0
+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%2C4-5H2,16.84375,116.0,0.208333333333333,1.0,7.26643598615917,1.0,24.0,4.11032990805841,24.0,81.65,1.0,5.0,2.0,9.0,0.0,2.0,294.179993629456,7.0,5.0,70.2988,0.735799999999999,16.0,0.0,8.0,22.0
+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%29,12.0714285714286,64.0,0.285714285714286,3.0,5.77777777777778,3.0,14.0,4.38781163434903,14.0,127.43,1.0,6.0,0.0,9.0,0.0,1.0,192.089996337891,5.0,4.0,48.6152,1.1273,5.0,0.0,8.0,14.0
+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%2C1-2H3,14.409972299169,90.0,0.157894736842105,0.0,6.43786982248521,0.0,19.0,3.32179930795848,19.0,52.98,0.0,5.0,0.0,10.0,0.0,1.0,230.161994934082,5.0,3.0,64.4639,1.7786,6.0,0.0,9.0,18.0
+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%29,18.3402646502836,110.0,0.173913043478261,2.0,8.203125,2.0,23.0,5.55149744338934,23.0,162.81,2.0,9.0,0.0,10.0,0.0,2.0,296.157994270325,8.0,4.0,77.1466,2.7788,11.0,0.0,9.0,22.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,12.4567474048443,82.0,0.0588235294117647,2.0,5.10416666666667,0.0,17.0,2.83111111111111,17.0,52.04,0.0,2.0,2.0,9.0,0.0,0.0,243.05199432373,2.0,1.0,70.7228,3.8248,12.0,0.0,8.0,16.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,8.1,46.0,0.1,0.0,3.40828402366864,0.0,10.0,2.28571428571429,10.0,45.82,0.0,2.0,0.0,6.0,0.0,0.0,130.081996917725,0.0,1.0,40.001,2.4264,6.0,0.0,5.0,10.0
+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%2918,14.3520710059172,172.0,0.0,0.0,2.33333333333333,0.0,26.0,0.478710002519526,26.0,0.0,0.0,0.0,12.0,6.0,0.0,0.0,545.545986175537,0.0,0.0,97.546,6.223,0.0,0.0,5.0,22.0
+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%29,13.4320987654321,88.0,0.111111111111111,0.0,5.32544378698225,1.0,18.0,2.56,18.0,75.02,0.0,3.0,0.0,8.0,1.0,2.0,220.142994880676,5.0,2.0,61.431,0.0883,11.0,0.0,7.0,17.0
+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%29,11.484375,76.0,0.1875,2.0,4.88842975206612,1.0,16.0,2.57142857142857,16.0,138.14,0.0,5.0,0.0,9.0,0.0,2.0,220.168997764587,5.0,3.0,56.4481,2.1201,10.0,0.0,8.0,15.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,24.0,0.5,0.0,4.16666666666667,0.0,6.0,3.84,6.0,26.3,0.0,2.0,0.0,5.0,0.0,0.0,92.0529975891113,2.0,3.0,26.83,0.7355,0.0,0.0,4.0,7.0
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,8.0,28.0,0.571428571428571,1.0,5.14285714285714,1.0,7.0,5.0,7.0,4.44,0.0,0.0,2.0,6.0,0.0,0.0,144.96799659729,0.0,4.0,40.1947,-0.0213,0.0,0.0,5.0,8.0
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,9.0,32.0,0.625,2.0,6.125,2.0,8.0,4.5,8.0,73.13,2.0,5.0,0.0,6.0,0.0,0.0,124.054997444153,5.0,5.0,31.5396,-1.0456,0.0,0.0,5.0,9.0
+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%29,50.0,226.0,0.63265306122449,4.0,27.5625,7.0,49.0,24.1229672532858,49.0,301.45,3.0,11.0,0.0,21.0,4.0,0.0,662.365983009338,15.0,31.0,170.6585,-3.49139999999999,0.0,0.0,20.0,50.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,11.0,42.0,0.6,2.0,6.69421487603306,2.0,10.0,5.28925619834711,10.0,73.13,2.0,5.0,0.0,7.0,0.0,0.0,148.076996803284,5.0,6.0,40.6576,-0.491,0.0,0.0,6.0,11.0
+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%2C1-3H3,17.4156378600823,140.0,0.0740740740740741,0.0,6.02055164954029,0.0,27.0,2.64412070759625,27.0,43.37,0.0,3.0,0.0,12.0,0.0,0.0,300.2279920578,3.0,2.0,92.264,4.45,0.0,0.0,11.0,24.0
+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,13.005,100.0,0.0,0.0,4.83555555555556,0.0,20.0,2.4,20.0,18.46,0.0,2.0,4.0,9.0,0.0,1.0,317.94199180603,2.0,0.0,73.072,6.1982,12.0,0.0,8.0,18.0
+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%2C17H2,13.9591836734694,106.0,0.0,1.0,5.080078125,0.0,21.0,2.08601177003169,21.0,60.16,0.0,3.0,2.0,8.0,0.0,0.0,373.966993331909,3.0,0.0,79.5614,3.5692,12.0,0.0,7.0,19.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.125,36.0,0.0,2.0,2.52,2.0,8.0,1.8,8.0,84.81,0.0,4.0,0.0,4.0,0.0,1.0,124.123999595642,4.0,0.0,30.9488,0.4709,6.0,0.0,3.0,8.0
+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%29,18.05,94.0,0.3,5.0,8.44444444444444,5.0,20.0,4.49632653061224,20.0,155.41,5.0,10.0,1.0,11.0,0.0,1.0,297.565993309021,10.0,6.0,67.052,-2.0775,0.0,0.0,10.0,20.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,7.0,22.0,0.333333333333333,0.0,6.0,0.0,6.0,6.0,6.0,17.07,0.0,1.0,0.0,6.0,0.0,0.0,88.0649976730347,1.0,2.0,30.018,1.3176,0.0,0.0,5.0,7.0
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,7.0,24.0,0.333333333333333,0.0,4.16666666666667,0.0,6.0,2.66666666666667,6.0,56.46,0.0,4.0,0.0,4.0,0.0,0.0,94.0529985427856,4.0,2.0,23.788,0.47078,0.0,0.0,3.0,7.0
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,6.0,20.0,0.4,0.0,3.2,0.0,5.0,3.0,5.0,32.67,0.0,3.0,0.0,4.0,0.0,0.0,80.0459985733032,3.0,2.0,24.099,0.6195,0.0,0.0,3.0,6.0
+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%29,14.409972299169,98.0,0.210526315789474,0.0,4.83555555555556,1.0,19.0,2.96296296296296,19.0,49.36,0.0,2.0,2.0,10.0,1.0,0.0,275.045992851257,3.0,4.0,68.6375,2.2551,6.0,0.0,9.0,18.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,9.2421875,78.0,0.0,1.0,3.53875236294896,0.0,16.0,1.546875,16.0,39.16,0.0,1.0,0.0,7.0,0.0,1.0,174.13799571991,2.0,0.0,58.1324,3.1682,15.0,0.0,6.0,14.0
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,6.0,22.0,0.2,0.0,2.22222222222222,0.0,5.0,3.0,5.0,49.06,0.0,3.0,0.0,3.0,0.0,0.0,84.0339984893799,1.0,1.0,22.849,0.2629,0.0,0.0,2.0,6.0
+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%2C1-4H3,19.047619047619,98.0,0.428571428571429,0.0,9.20918367346939,0.0,21.0,7.705112960761,21.0,63.97,0.0,4.0,1.0,14.0,0.0,0.0,311.680994033813,4.0,9.0,86.1335,4.4678,6.0,0.0,13.0,21.0
+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%2C1-3H3,16.3718820861678,98.0,0.285714285714286,1.0,7.85204081632653,1.0,21.0,4.49632653061224,21.0,26.56,0.0,2.0,0.0,9.0,0.0,1.0,248.199994087219,2.0,6.0,82.8967,1.5062,12.0,0.0,8.0,20.0
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,12.0,48.0,0.454545454545455,1.0,6.50887573964497,1.0,11.0,5.32544378698225,11.0,82.33,1.0,6.0,0.0,7.0,0.0,0.0,162.083996772766,6.0,5.0,43.7868,0.4927,0.0,0.0,6.0,12.0
+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%2B1,13.4320987654321,84.0,0.222222222222222,3.0,6.25,3.0,18.0,3.72889417360285,18.0,95.27,1.0,4.0,0.0,9.0,0.0,1.0,222.138995170593,6.0,4.0,60.1683,1.5889,11.0,0.0,8.0,17.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,4.0,10.0,0.0,0.0,3.0,0.0,3.0,4.0,3.0,0.0,0.0,0.0,2.0,3.0,0.0,0.0,94.9279975891113,0.0,0.0,19.482,1.3824,0.0,0.0,2.0,4.0
+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%2B1,38.2360630526721,248.0,0.215686274509804,0.0,17.4798273597298,2.0,51.0,10.5217391304348,51.0,137.41,0.0,5.0,0.0,22.0,2.0,0.0,632.548988342285,7.0,11.0,182.3212,8.2844,24.0,4.0,21.0,47.0
+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%29,28.0193905817175,196.0,0.131578947368421,1.0,10.285,4.0,38.0,6.02770083102493,38.0,238.2,0.0,9.0,0.0,14.0,3.0,0.0,524.424993515015,12.0,5.0,119.2899,4.1754,17.0,6.0,13.0,35.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,12.0714285714286,64.0,0.357142857142857,1.0,5.77777777777778,1.0,14.0,3.27272727272727,14.0,51.38,0.0,4.0,2.0,8.0,0.0,1.0,245.968996047974,4.0,5.0,56.9714,1.8219,0.0,0.0,7.0,14.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,8.59171597633136,60.0,0.153846153846154,0.0,3.80622837370242,0.0,13.0,1.8595041322314,13.0,18.46,0.0,2.0,0.0,7.0,0.0,1.0,152.107995986938,2.0,2.0,46.466,2.1438,6.0,0.0,6.0,12.0
+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%2C3-6H2,15.39,94.0,0.25,1.0,7.1358024691358,1.0,20.0,3.98615916955017,20.0,115.1,1.0,7.0,0.0,12.0,0.0,2.0,256.132994651794,6.0,5.0,61.4452,0.6506,5.0,0.0,11.0,19.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,6.125,36.0,0.0,1.0,2.52,0.0,8.0,1.48760330578512,8.0,26.02,0.0,1.0,0.0,4.0,0.0,0.0,98.0839977264404,1.0,0.0,35.5914,1.5772,6.0,0.0,3.0,8.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,6.125,36.0,0.125,1.0,2.52,1.0,8.0,1.48760330578512,8.0,52.9,1.0,4.0,0.0,5.0,0.0,1.0,108.055997848511,4.0,1.0,25.772,-0.3277,0.0,0.0,4.0,8.0
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,12.0,48.0,0.545454545454545,3.0,6.50887573964497,3.0,11.0,6.25,11.0,93.36,3.0,6.0,0.0,7.0,0.0,0.0,164.075996398926,6.0,6.0,42.1414,-1.2962,0.0,0.0,6.0,12.0
+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%29,12.0554016620499,92.0,0.0526315789473684,1.0,4.93827160493827,1.0,19.0,2.41975308641975,19.0,32.59,1.0,2.0,0.0,9.0,0.0,0.0,210.170994758606,2.0,1.0,70.0818,3.8657,12.0,0.0,8.0,17.0
+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%2C1H3,19.3263888888889,108.0,0.375,0.0,10.78,0.0,24.0,6.42804967129291,24.0,52.6,0.0,4.0,0.0,14.0,0.0,0.0,292.204992294312,4.0,9.0,87.194,4.0005,12.0,0.0,13.0,23.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.125,34.0,0.125,0.0,3.11111111111111,0.0,8.0,1.8,8.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,96.0879974365234,0.0,1.0,35.82,2.249,6.0,0.0,4.0,8.0
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,7.11111111111111,40.0,0.111111111111111,0.0,3.2396694214876,0.0,9.0,1.70414201183432,9.0,29.43,0.0,2.0,0.0,5.0,0.0,0.0,114.082997322083,2.0,1.0,36.634,2.3929,6.0,0.0,4.0,9.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,4.0,10.0,0.333333333333333,0.0,3.0,0.0,3.0,4.0,3.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,48.0439987182617,0.0,1.0,20.394,1.3584,0.0,0.0,2.0,4.0
+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%2C2-3H3,18.3673469387755,144.0,0.0714285714285714,0.0,6.55785123966942,0.0,28.0,2.74934911242604,28.0,43.37,0.0,3.0,0.0,12.0,0.0,0.0,312.238991737366,3.0,2.0,95.423,4.0633,0.0,0.0,11.0,25.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,11.484375,74.0,0.125,1.0,5.36507936507936,0.0,16.0,3.5,16.0,35.25,0.0,2.0,1.0,10.0,0.0,0.0,209.5909948349,2.0,2.0,62.3804,3.7145,12.0,0.0,9.0,15.0
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,7.0,30.0,0.166666666666667,0.0,1.85185185185185,0.0,6.0,2.66666666666667,6.0,0.0,0.0,0.0,5.0,3.0,0.0,0.0,151.921995162964,0.0,1.0,21.549,2.3524,0.0,0.0,2.0,7.0
+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%29,14.9173553719008,110.0,0.136363636363636,1.0,5.65289256198347,1.0,22.0,3.12244897959184,22.0,29.1,0.0,2.0,3.0,10.0,0.0,0.0,267.164992332458,2.0,3.0,69.3687,3.7586,12.0,0.0,9.0,20.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,4.0,12.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,3.0,45.82,0.0,2.0,0.0,2.0,0.0,0.0,58.015998840332,0.0,0.0,15.086,0.4161,0.0,0.0,1.0,4.0
+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%2C1-3H3,19.93359375,162.0,0.09375,1.0,7.6018325697626,1.0,32.0,2.92590027700831,32.0,96.59,0.0,7.0,0.0,10.0,0.0,3.0,368.211990356445,8.0,3.0,98.6928,3.0236,16.0,0.0,9.0,28.0
+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%2C7H2,10.5155555555556,68.0,0.133333333333333,0.0,5.18559556786704,0.0,15.0,2.5344,15.0,45.56,0.0,4.0,0.0,7.0,0.0,2.0,178.129996299744,4.0,2.0,51.1102,2.2279,6.0,0.0,6.0,14.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,9.09090909090909,52.0,0.0909090909090909,2.0,3.6,1.0,11.0,2.21453287197232,11.0,92.07,0.0,4.0,0.0,6.0,0.0,0.0,148.076996803284,2.0,1.0,41.3412,1.4058,6.0,0.0,5.0,11.0
+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%29,22.68,144.0,0.2,2.0,10.3469387755102,3.0,30.0,6.49750096116878,30.0,149.03,0.0,8.0,0.0,16.0,1.0,1.0,384.287993431091,9.0,6.0,100.5129,1.5463,12.0,2.0,15.0,28.0
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,9.09090909090909,48.0,0.181818181818182,0.0,4.79289940828402,0.0,11.0,3.78698224852071,11.0,27.96,0.0,3.0,0.0,7.0,0.0,0.0,138.108997344971,3.0,2.0,44.645,2.2469,6.0,0.0,6.0,11.0
+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,16.84375,120.0,0.0416666666666667,5.0,6.48148148148148,5.0,24.0,3.16534777176177,24.0,131.36,0.0,6.0,0.0,10.0,0.0,1.0,292.157992362976,7.0,1.0,76.244,1.988,17.0,0.0,9.0,22.0
+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%2920,13.44,164.0,0.0,0.0,2.22222222222222,0.0,25.0,0.45,25.0,17.07,0.0,1.0,10.0,6.0,0.0,0.0,490.638987541199,1.0,0.0,88.116,4.6182,0.0,0.0,5.0,21.0
+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%2C1H3,17.8112,120.0,0.12,1.0,7.92,1.0,25.0,4.15879017013232,25.0,87.28,0.0,5.0,0.0,11.0,0.0,0.0,294.204993247986,3.0,3.0,90.6437,3.8385,12.0,0.0,10.0,23.0
+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%29,16.0555555555556,86.0,0.333333333333333,0.0,6.9632,1.0,18.0,5.26748971193416,18.0,49.36,0.0,2.0,0.0,10.0,1.0,0.0,228.161993980408,3.0,6.0,70.1195,2.2385,6.0,0.0,9.0,18.0
+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%2C15H2,12.0554016620499,94.0,0.0,1.0,4.59183673469388,0.0,19.0,1.96,19.0,60.16,0.0,3.0,0.0,8.0,0.0,0.0,214.158994674683,3.0,0.0,64.1614,2.0442,12.0,0.0,7.0,17.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,7.11111111111111,42.0,0.0,0.0,2.72222222222222,0.0,9.0,1.70414201183432,9.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,108.098997116089,0.0,0.0,40.653,2.6118,6.0,0.0,4.0,9.0
+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%29,13.0,52.0,0.5,2.0,7.40816326530612,2.0,12.0,6.12244897959184,12.0,85.49,2.0,6.0,1.0,8.0,0.0,0.0,197.536995887756,6.0,6.0,49.8326,0.5034,0.0,0.0,7.0,13.0
+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%2C5-6H2,15.5232,130.0,0.0,5.0,5.25,5.0,25.0,2.25921521997622,25.0,110.38,1.0,6.0,0.0,10.0,0.0,1.0,288.169992446899,6.0,0.0,75.535,1.3205,12.0,0.0,9.0,22.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,3.0,6.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,103.925998687744,0.0,0.0,19.468,1.4012,0.0,0.0,1.0,3.0
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,15.0588235294118,78.0,0.352941176470588,0.0,7.43801652892562,0.0,17.0,5.0176,17.0,68.2,0.0,6.0,0.0,9.0,0.0,0.0,224.130994796753,6.0,6.0,61.788,2.5858,6.0,0.0,8.0,17.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,3.2,20.0,0.0,0.0,1.44,0.0,5.0,0.64,5.0,13.14,0.0,0.0,0.0,2.0,0.0,1.0,64.0429983139038,1.0,0.0,18.708,1.2796,5.0,0.0,1.0,5.0
+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%29,13.9591836734694,104.0,0.0952380952380952,0.0,5.41311134235172,1.0,21.0,2.3801652892562,21.0,80.59,0.0,4.0,0.0,8.0,1.0,2.0,250.144993782043,6.0,2.0,65.022,0.113599999999999,11.0,0.0,7.0,19.0
+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%29,12.4567474048443,78.0,0.117647058823529,3.0,6.07438016528926,2.0,17.0,3.76923076923077,17.0,90.38,0.0,4.0,0.0,10.0,0.0,1.0,202.155996322632,4.0,2.0,61.6778,2.4918,12.0,0.0,9.0,16.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.16666666666667,26.0,0.0,2.0,1.63265306122449,2.0,6.0,0.979591836734694,6.0,63.19,0.0,3.0,0.0,3.0,0.0,1.0,96.1140003204346,3.0,0.0,23.9281,-0.3602,0.0,0.0,2.0,6.0
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,10.0,38.0,0.555555555555556,3.0,5.76,3.0,9.0,4.48,9.0,96.98,2.0,6.0,0.0,6.0,0.0,0.0,138.061997413635,6.0,5.0,34.5593,-0.155,0.0,0.0,5.0,10.0
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,10.0,42.0,0.111111111111111,0.0,4.0,0.0,9.0,3.11111111111111,9.0,0.0,0.0,0.0,5.0,5.0,0.0,0.0,237.319993972778,0.0,1.0,48.991,4.581,0.0,0.0,4.0,10.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,9.09090909090909,52.0,0.0909090909090909,2.0,3.6,1.0,11.0,2.21453287197232,11.0,92.07,0.0,4.0,0.0,5.0,0.0,0.0,148.076996803284,2.0,1.0,41.3412,1.4058,6.0,0.0,4.0,11.0
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,6.0,20.0,0.2,0.0,3.2,0.0,5.0,3.0,5.0,56.46,0.0,4.0,0.0,4.0,0.0,0.0,82.0419988632202,4.0,1.0,19.171,0.0806800000000001,0.0,0.0,3.0,6.0
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,7.0,26.0,0.166666666666667,1.0,3.06122448979592,1.0,6.0,2.66666666666667,6.0,54.4,0.0,3.0,0.0,4.0,0.0,0.0,108.125,3.0,1.0,36.032,0.4636,0.0,0.0,3.0,7.0
+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%29,16.84375,114.0,0.166666666666667,2.0,7.71349862258953,2.0,24.0,3.92561983471074,24.0,135.33,1.0,5.0,0.0,11.0,0.0,2.0,304.245995521545,4.0,4.0,85.7445,2.6158,16.0,0.0,10.0,22.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,68.0,0.75,0.0,11.1111111111111,0.0,16.0,9.679012345679,16.0,54.57,0.0,4.0,0.0,10.0,0.0,0.0,239.10199546814,4.0,12.0,70.1865,4.5446,0.0,0.0,9.0,17.0
+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%2C1H3,16.84375,112.0,0.166666666666667,0.0,8.203125,0.0,24.0,4.30839002267574,24.0,45.56,0.0,4.0,0.0,13.0,0.0,1.0,274.217993736267,4.0,4.0,91.311,4.5228,17.0,0.0,12.0,22.0
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,24.0,0.2,0.0,1.63265306122449,0.0,5.0,5.33333333333333,5.0,0.0,0.0,0.0,4.0,3.0,0.0,0.0,116.468996047974,0.0,1.0,16.775,1.7875,0.0,0.0,2.0,6.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,7.11111111111111,40.0,0.111111111111111,0.0,3.2396694214876,0.0,9.0,2.0,9.0,45.82,0.0,2.0,0.0,5.0,0.0,0.0,118.070997238159,0.0,1.0,35.264,2.118,6.0,0.0,4.0,9.0
+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%2C1-3H3,14.0625,78.0,0.25,4.0,5.55765595463138,3.0,16.0,5.26446280991736,16.0,77.3,1.0,3.0,0.0,8.0,0.0,0.0,206.135994911194,3.0,4.0,63.4108,0.4931,6.0,0.0,7.0,16.0
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,7.11111111111111,42.0,0.111111111111111,2.0,2.72222222222222,2.0,9.0,1.70414201183432,9.0,113.7,0.0,3.0,0.0,5.0,0.0,1.0,142.118999481201,2.0,1.0,33.3464,0.9871,5.0,0.0,4.0,9.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,6.125,34.0,0.125,0.0,3.11111111111111,0.0,8.0,1.8,8.0,41.9,0.0,4.0,0.0,5.0,0.0,1.0,108.055997848511,4.0,1.0,25.9672,-0.0621,0.0,0.0,4.0,8.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,5.76,46.0,0.0,0.0,2.31952662721893,0.0,10.0,0.996539792387543,10.0,13.14,0.0,0.0,0.0,4.0,0.0,1.0,112.086997032166,1.0,0.0,36.214,2.4328,10.0,0.0,3.0,9.0
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,9.0,32.0,0.625,0.0,6.125,0.0,8.0,4.5,8.0,32.67,0.0,3.0,0.0,6.0,0.0,0.0,116.078997612,3.0,5.0,37.95,1.7898,0.0,0.0,5.0,9.0
+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%2C1-4H3,15.39,94.0,0.2,0.0,7.1358024691358,0.0,20.0,4.5,20.0,6.48,0.0,2.0,0.0,12.0,0.0,0.0,232.200994491577,2.0,4.0,84.344,3.4094,12.0,0.0,11.0,19.0
+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%2C6H2,10.5155555555556,70.0,0.133333333333333,0.0,4.68,0.0,15.0,2.34319526627219,15.0,58.13,0.0,4.0,0.0,7.0,0.0,2.0,182.11799621582,4.0,2.0,49.7922,1.0762,6.0,0.0,6.0,14.0
+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%29,12.4567474048443,80.0,0.176470588235294,1.0,5.55765595463138,1.0,17.0,3.02972651605232,17.0,132.68,1.0,5.0,0.0,10.0,0.0,2.0,234.171997070312,5.0,3.0,59.4188,3.0523,10.0,0.0,9.0,16.0
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,4.0,10.0,0.333333333333333,0.0,3.0,0.0,3.0,4.0,3.0,9.23,0.0,1.0,1.0,3.0,0.0,0.0,75.4739980697632,1.0,1.0,17.729,0.8291,0.0,0.0,2.0,4.0
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,11.0,44.0,0.5,0.0,5.625,0.0,10.0,6.4,10.0,66.81,0.0,5.0,0.0,6.0,0.0,0.0,148.076996803284,5.0,5.0,38.73,0.1478,0.0,0.0,5.0,11.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,6.0,22.0,0.2,0.0,2.22222222222222,1.0,5.0,3.0,5.0,40.13,0.0,1.0,2.0,3.0,1.0,0.0,126.925996780396,2.0,1.0,21.1875,-0.46,0.0,0.0,2.0,6.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,8.59171597633136,60.0,0.153846153846154,0.0,3.80622837370242,0.0,13.0,1.8595041322314,13.0,18.46,0.0,2.0,0.0,7.0,0.0,1.0,152.107995986938,2.0,2.0,46.56,2.3678,6.0,0.0,6.0,12.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,8.1,46.0,0.1,2.0,3.40828402366864,0.0,10.0,1.99111111111111,10.0,61.27,0.0,3.0,0.0,6.0,0.0,0.0,128.089997291565,3.0,1.0,41.8188,0.8596,6.0,0.0,5.0,10.0
+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%2C16-17H2,13.4320987654321,86.0,0.111111111111111,2.0,5.76,0.0,18.0,3.48444444444444,18.0,52.04,0.0,2.0,2.0,10.0,0.0,0.0,255.062994003296,2.0,2.0,74.5348,3.7486,12.0,0.0,9.0,17.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,10.0,38.0,0.555555555555556,2.0,5.76,2.0,9.0,4.48,9.0,76.75,1.0,5.0,0.0,6.0,0.0,0.0,134.073997497559,5.0,5.0,37.7645,1.2627,0.0,0.0,5.0,10.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,8.1,46.0,0.1,1.0,3.40828402366864,0.0,10.0,1.99111111111111,10.0,35.25,0.0,2.0,0.0,6.0,0.0,0.0,126.093997001648,2.0,1.0,42.1434,1.5858,6.0,0.0,5.0,10.0
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,14.0625,76.0,0.3125,0.0,6.07438016528926,0.0,16.0,4.42361111111111,16.0,35.53,0.0,3.0,1.0,10.0,0.0,0.0,227.581994056702,3.0,5.0,62.792,3.0605,6.0,0.0,9.0,16.0
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,13.0,48.0,0.75,0.0,10.0833333333333,0.0,12.0,8.33333333333333,12.0,32.67,0.0,3.0,0.0,10.0,0.0,0.0,164.122996330261,3.0,9.0,56.418,3.3502,0.0,0.0,9.0,13.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,7.11111111111111,42.0,0.0,2.0,2.72222222222222,0.0,9.0,1.70414201183432,9.0,52.04,0.0,2.0,1.0,5.0,0.0,0.0,135.532997131348,2.0,0.0,40.2768,1.5044,6.0,0.0,4.0,9.0
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,7.11111111111111,42.0,0.0,2.0,2.72222222222222,2.0,9.0,1.70414201183432,9.0,40.46,0.0,2.0,0.0,5.0,0.0,0.0,116.074996948242,2.0,0.0,34.5086,1.4062,6.0,0.0,4.0,9.0
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,6.0,20.0,0.4,0.0,3.2,0.0,5.0,3.0,5.0,69.67,0.0,3.0,0.0,4.0,0.0,0.0,102.992999076843,3.0,2.0,21.6245,0.9366,0.0,0.0,3.0,6.0
+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%29,12.0554016620499,92.0,0.0526315789473684,2.0,4.93827160493827,2.0,19.0,2.29072315558802,19.0,57.46,0.0,2.0,0.0,9.0,0.0,2.0,212.17099571228,3.0,1.0,66.3554,2.0479,16.0,0.0,8.0,17.0
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,9.0,32.0,0.625,1.0,6.125,1.0,8.0,4.5,8.0,52.9,1.0,4.0,0.0,6.0,0.0,0.0,120.066997528076,4.0,5.0,34.6508,0.1481,0.0,0.0,5.0,9.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,2.25,18.0,0.0,0.0,0.48,0.0,4.0,0.16,4.0,12.53,0.0,1.0,0.0,2.0,0.0,1.0,52.0319986343384,1.0,0.0,15.414,0.4051,0.0,0.0,1.0,4.0
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,12.0,48.0,0.545454545454545,3.0,6.50887573964497,2.0,11.0,6.25,11.0,103.57,2.0,5.0,0.0,8.0,0.0,0.0,164.075996398926,5.0,6.0,42.283,-2.4155,0.0,0.0,7.0,12.0
+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%2C1H3,13.0666666666667,66.0,0.4,1.0,7.30246913580247,1.0,15.0,5.04,15.0,65.79,1.0,5.0,0.0,10.0,0.0,1.0,194.128995895386,5.0,6.0,56.8558,1.5084,6.0,0.0,9.0,15.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.125,36.0,0.0,2.0,2.52,2.0,8.0,1.8,8.0,66.24,0.0,4.0,0.0,4.0,0.0,1.0,108.055997848511,4.0,0.0,25.3616,-0.1122,6.0,0.0,3.0,8.0
+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%29,13.4320987654321,86.0,0.166666666666667,1.0,5.76,1.0,18.0,3.48444444444444,18.0,107.15,1.0,6.0,0.0,10.0,0.0,2.0,228.122995376587,5.0,3.0,56.3272,1.0365,5.0,0.0,9.0,17.0
+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%2C1H3,17.3553719008264,98.0,0.363636363636364,1.0,9.9039780521262,1.0,22.0,6.328125,22.0,13.67,0.0,1.0,1.0,12.0,0.0,0.0,281.656992912292,1.0,8.0,90.2287,2.7778,12.0,0.0,11.0,21.0
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,10.5155555555556,66.0,0.133333333333333,0.0,5.77777777777778,0.0,15.0,3.59183673469388,15.0,24.72,0.0,2.0,0.0,9.0,0.0,0.0,172.14599609375,2.0,2.0,57.06,4.102,12.0,0.0,8.0,14.0
+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,14.409972299169,94.0,0.0526315789473684,0.0,5.55102040816327,0.0,19.0,2.65927977839335,19.0,0.0,0.0,0.0,6.0,9.0,0.0,0.0,356.849990844727,0.0,1.0,81.938,7.274,12.0,0.0,8.0,18.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,6.0,18.0,0.4,0.0,5.0,0.0,5.0,5.33333333333333,5.0,0.0,0.0,0.0,2.0,5.0,0.0,0.0,118.949996948242,0.0,2.0,30.58,2.0202,0.0,0.0,4.0,6.0
+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%29,11.1111111111111,90.0,0.0,3.0,4.03292181069959,3.0,18.0,1.67521367521368,18.0,55.43,0.0,1.0,0.0,7.0,0.0,2.0,198.163995742798,1.0,0.0,65.4841,2.7455,15.0,0.0,6.0,16.0
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,7.11111111111111,42.0,0.0,6.0,2.72222222222222,6.0,9.0,2.0,9.0,118.92,0.0,3.0,0.0,4.0,0.0,1.0,120.074998855591,3.0,0.0,27.0582,-1.8906,6.0,0.0,3.0,9.0
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,3.0,6.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,103.925998687744,0.0,0.0,19.124,1.5248,0.0,0.0,1.0,3.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,6.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,1.0,2.0,0.0,0.0,59.4749984741211,0.0,0.0,16.05,1.3687,0.0,0.0,1.0,3.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,4.16666666666667,24.0,0.0,0.0,2.22222222222222,0.0,6.0,1.33333333333333,6.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,72.0659980773926,0.0,0.0,26.442,1.6866,6.0,0.0,2.0,6.0
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,5.14285714285714,36.0,0.0,0.0,1.2396694214876,0.0,7.0,0.666666666666667,7.0,26.3,0.0,2.0,0.0,3.0,0.0,1.0,92.0529975891113,2.0,0.0,24.74,0.5694,0.0,0.0,2.0,7.0
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,10.0,38.0,0.555555555555556,2.0,5.76,2.0,9.0,5.53086419753086,9.0,73.13,2.0,5.0,0.0,6.0,0.0,0.0,136.065997123718,5.0,5.0,36.1346,-0.6571,0.0,0.0,5.0,10.0
+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%2C1-4H3,17.4156378600823,138.0,0.037037037037037,0.0,6.31065759637188,0.0,27.0,2.82333333333333,27.0,40.46,0.0,3.0,0.0,10.0,0.0,2.0,302.223992347717,4.0,1.0,96.988,3.8845,16.0,0.0,9.0,24.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,12.0,0.0,2.0,1.33333333333333,2.0,3.0,0.0,3.0,44.08,1.0,2.0,0.0,2.0,0.0,0.0,54.0279989242554,2.0,0.0,16.0295,0.5416,0.0,0.0,1.0,4.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,10.0833333333333,60.0,0.0,0.0,3.39506172839506,0.0,12.0,1.5625,12.0,0.0,0.0,0.0,6.0,5.0,0.0,0.0,284.783992767334,0.0,0.0,56.502,5.607,6.0,0.0,4.0,12.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.125,36.0,0.0,0.0,2.52,0.0,8.0,1.8,8.0,0.0,0.0,0.0,2.0,5.0,0.0,0.0,142.971996307373,0.0,0.0,36.462,2.9934,6.0,0.0,4.0,8.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,6.0,22.0,0.0,0.0,2.22222222222222,0.0,5.0,3.0,5.0,0.0,0.0,0.0,4.0,3.0,0.0,0.0,100.013996124268,0.0,0.0,11.458,1.991,0.0,0.0,2.0,6.0
+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%2C1-6H3,22.0416666666667,112.0,0.291666666666667,0.0,10.87109375,0.0,24.0,8.79238754325259,24.0,26.3,0.0,2.0,0.0,15.0,0.0,0.0,296.239992141724,2.0,7.0,102.759,6.0811,0.0,0.0,14.0,24.0
+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%2C1-2H3,16.3718820861678,98.0,0.19047619047619,2.0,7.85204081632653,2.0,21.0,4.25,21.0,40.46,0.0,2.0,0.0,11.0,0.0,0.0,248.195993423462,2.0,4.0,83.6096,4.8286,12.0,0.0,10.0,20.0
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,9.09090909090909,54.0,0.0909090909090909,1.0,3.1640625,1.0,11.0,1.6,11.0,46.53,1.0,3.0,3.0,5.0,0.0,1.0,214.410994529724,3.0,1.0,40.4718,1.1582,0.0,0.0,4.0,11.0
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,10.0833333333333,54.0,0.25,0.0,4.88888888888889,0.0,12.0,2.77777777777778,12.0,49.74,0.0,4.0,0.0,7.0,0.0,0.0,156.099996566772,4.0,3.0,44.3305,1.44,6.0,0.0,6.0,12.0
+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%2C1-2H3,12.4567474048443,82.0,0.0588235294117647,2.0,5.10416666666667,0.0,17.0,2.83111111111111,17.0,52.04,0.0,2.0,0.0,9.0,0.0,0.0,196.167995452881,2.0,1.0,70.1768,3.1348,12.0,0.0,8.0,16.0
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,12.4567474048443,82.0,0.117647058823529,0.0,5.10416666666667,0.0,17.0,3.02972651605232,17.0,84.74,0.0,4.0,0.0,8.0,0.0,2.0,210.127995491028,3.0,2.0,58.03,2.7848,11.0,0.0,7.0,16.0
+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%2C1-6H3,25.2622222222222,150.0,0.333333333333333,3.0,10.08,3.0,30.0,5.25777777777778,30.0,106.73,2.0,7.0,0.0,14.0,0.0,2.0,378.230990409851,7.0,10.0,104.7925,1.1109,0.0,0.0,13.0,29.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,12.0,48.0,0.545454545454545,0.0,6.50887573964497,0.0,11.0,5.32544378698225,11.0,60.63,0.0,3.0,1.0,7.0,0.0,0.0,209.681999206543,3.0,6.0,62.97,3.0988,0.0,0.0,6.0,12.0
+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%2C1H3,13.0666666666667,66.0,0.4,0.0,7.30246913580247,0.0,15.0,5.04,15.0,62.63,0.0,5.0,0.0,10.0,0.0,1.0,194.128995895386,5.0,6.0,56.2265,1.6577,6.0,0.0,9.0,15.0
+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%2C8-9H2,17.8112,118.0,0.2,1.0,8.39273356401384,1.0,25.0,4.98866213151927,25.0,114.53,0.0,7.0,0.0,14.0,0.0,3.0,308.164993286133,6.0,5.0,75.8811,1.2879,5.0,0.0,13.0,23.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,6.125,34.0,0.125,0.0,3.11111111111111,0.0,8.0,1.8,8.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,96.0879974365234,0.0,1.0,36.533,2.3296,6.0,0.0,4.0,8.0
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,8.0,28.0,0.428571428571429,2.0,5.14285714285714,2.0,7.0,5.0,7.0,63.19,0.0,3.0,0.0,6.0,0.0,0.0,120.135999679565,3.0,3.0,40.6387,0.9016,0.0,0.0,5.0,8.0
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,8.0,30.0,0.428571428571429,2.0,3.9375,2.0,7.0,2.8125,7.0,76.75,1.0,5.0,0.0,4.0,0.0,0.0,110.051998138428,5.0,3.0,28.5305,0.4825,0.0,0.0,3.0,8.0
+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%29,14.9173553719008,106.0,0.136363636363636,1.0,6.40582726326743,1.0,22.0,3.12244897959184,22.0,87.08,0.0,4.0,0.0,10.0,0.0,2.0,274.239995956421,4.0,3.0,78.3442,3.2366,16.0,0.0,9.0,20.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,8.0,28.0,0.571428571428571,1.0,5.14285714285714,1.0,7.0,5.0,7.0,52.9,1.0,4.0,0.0,6.0,0.0,0.0,108.055997848511,4.0,4.0,30.1278,-0.018,0.0,0.0,5.0,8.0
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,10.0833333333333,56.0,0.25,0.0,4.296875,0.0,12.0,2.25,12.0,57.81,0.0,5.0,0.0,6.0,0.0,1.0,181.042997360229,5.0,3.0,41.7967,0.6574,0.0,0.0,5.0,12.0
+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%29,13.4320987654321,84.0,0.222222222222222,2.0,6.25,2.0,18.0,3.48444444444444,18.0,144.71,1.0,6.0,0.0,11.0,0.0,2.0,248.178997039795,6.0,4.0,63.3815,2.7477,10.0,0.0,10.0,17.0
+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%29,11.0769230769231,58.0,0.307692307692308,3.0,5.671875,3.0,13.0,4.1522491349481,13.0,65.34,1.0,4.0,0.0,9.0,0.0,0.0,168.110996246338,4.0,4.0,51.5892,1.99,6.0,0.0,8.0,13.0
+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%2C1-3H3,23.7283950617284,188.0,0.138888888888889,2.0,8.29369797859691,2.0,36.0,3.22222222222222,36.0,93.06,2.0,6.0,0.0,15.0,0.0,1.0,408.279989242554,6.0,5.0,117.4836,3.1069,0.0,0.0,14.0,32.0
+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%29,17.8112,122.0,0.16,0.0,7.48611111111111,1.0,25.0,4.15879017013232,25.0,49.36,0.0,2.0,0.0,12.0,1.0,0.0,288.216992378235,3.0,4.0,88.0655,3.0621,12.0,0.0,11.0,23.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.484375,74.0,0.125,2.0,5.36507936507936,0.0,16.0,3.5,16.0,77.34,0.0,3.0,0.0,10.0,0.0,0.0,204.212997436523,3.0,2.0,65.8318,3.0022,12.0,0.0,9.0,15.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,9.55102040816327,66.0,0.142857142857143,1.0,4.02216066481994,1.0,14.0,1.92,14.0,38.69,1.0,3.0,0.0,7.0,0.0,1.0,168.106995582581,3.0,2.0,47.7218,1.6347,6.0,0.0,6.0,13.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,4.16666666666667,24.0,0.0,0.0,2.22222222222222,0.0,6.0,1.33333333333333,6.0,12.89,0.0,1.0,0.0,3.0,0.0,1.0,74.0619983673096,1.0,0.0,24.237,1.0816,6.0,0.0,2.0,6.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,8.1,46.0,0.1,0.0,3.40828402366864,0.0,10.0,1.99111111111111,10.0,45.82,0.0,2.0,0.0,5.0,0.0,0.0,130.081996917725,0.0,1.0,40.001,2.4264,6.0,0.0,4.0,10.0
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,4.0,12.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,3.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,251.722997665405,0.0,0.0,30.569,2.4547,0.0,0.0,1.0,4.0
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,5.14285714285714,34.0,0.0,0.0,1.5,0.0,7.0,1.18518518518519,7.0,51.75,0.0,3.0,0.0,3.0,0.0,1.0,116.096999168396,3.0,0.0,24.4,0.8173,0.0,2.0,2.0,7.0
+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%29,11.0769230769231,60.0,0.153846153846154,2.0,5.0242214532872,3.0,13.0,3.7037037037037,13.0,80.59,0.0,3.0,0.0,8.0,1.0,0.0,172.094995498657,4.0,2.0,44.4991,-0.1391,6.0,0.0,7.0,13.0
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,9.09090909090909,54.0,0.0909090909090909,1.0,3.1640625,0.0,11.0,2.21453287197232,11.0,68.54,0.0,3.0,0.0,5.0,0.0,0.0,162.148998260498,3.0,1.0,42.5964,1.7232,6.0,2.0,4.0,11.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,11.484375,72.0,0.1875,1.0,5.915,1.0,16.0,3.5,16.0,41.46,0.0,3.0,0.0,10.0,0.0,0.0,188.144995689392,2.0,3.0,61.6217,3.8281,12.0,0.0,9.0,15.0
+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%29,12.0714285714286,66.0,0.214285714285714,1.0,5.18559556786704,1.0,14.0,2.5344,14.0,83.08,1.0,6.0,0.0,7.0,0.0,1.0,186.109996795654,7.0,3.0,52.4958,0.4721,5.0,0.0,6.0,14.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.0,10.0,0.333333333333333,0.0,3.0,0.0,3.0,4.0,3.0,0.0,0.0,0.0,2.0,3.0,0.0,0.0,183.829998016357,0.0,1.0,27.588,1.7762,0.0,0.0,2.0,4.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,6.0,20.0,0.4,0.0,3.2,0.0,5.0,3.0,5.0,0.0,0.0,0.0,3.0,4.0,0.0,0.0,142.391996383667,0.0,2.0,31.081,2.0714,0.0,0.0,3.0,6.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,7.63888888888889,54.0,0.25,0.0,3.6,0.0,12.0,1.97530864197531,12.0,21.76,0.0,2.0,0.0,7.0,0.0,1.0,140.096996307373,2.0,3.0,41.677,1.4642,6.0,0.0,6.0,11.0
+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%29,9.09090909090909,50.0,0.181818181818182,2.0,4.13265306122449,2.0,11.0,2.84444444444444,11.0,84.81,0.0,4.0,0.0,6.0,0.0,1.0,160.156998634338,4.0,2.0,44.9438,1.4234,6.0,0.0,5.0,11.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,8.1,46.0,0.1,1.0,3.40828402366864,0.0,10.0,1.99111111111111,10.0,35.25,0.0,2.0,0.0,6.0,0.0,0.0,126.093997001648,2.0,1.0,42.1434,1.5858,6.0,0.0,5.0,10.0
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,12.0,48.0,0.545454545454545,2.0,6.50887573964497,2.0,11.0,5.32544378698225,11.0,114.37,0.0,7.0,0.0,7.0,0.0,0.0,166.0759973526,5.0,6.0,42.8164,0.6191,0.0,0.0,6.0,12.0
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,9.0,34.0,0.5,2.0,4.83950617283951,2.0,8.0,3.55555555555556,8.0,76.75,1.0,5.0,0.0,5.0,0.0,0.0,122.062997817993,5.0,4.0,33.1475,0.8726,0.0,0.0,4.0,9.0
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,10.5155555555556,72.0,0.0666666666666667,0.0,4.24489795918367,0.0,15.0,2.02040816326531,15.0,26.93,0.0,1.0,0.0,7.0,0.0,1.0,176.133996009827,3.0,1.0,55.747,1.4844,11.0,0.0,6.0,14.0
+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%29,20.3136,116.0,0.24,3.0,10.2222222222222,3.0,25.0,6.68244575936884,25.0,119.16,2.0,6.0,1.0,14.0,0.0,1.0,347.721994400024,6.0,6.0,97.4773,2.9532,12.0,0.0,13.0,24.0
+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,13.9591836734694,98.0,0.0952380952380952,1.0,6.63520408163265,1.0,21.0,3.36596055514974,21.0,41.46,0.0,3.0,0.0,10.0,0.0,0.0,236.188994407654,3.0,2.0,77.0847,3.0987,12.0,0.0,9.0,19.0
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,7.11111111111111,40.0,0.111111111111111,1.0,3.2396694214876,1.0,9.0,2.0,9.0,20.23,1.0,1.0,0.0,5.0,0.0,0.0,112.086997032166,1.0,1.0,37.0758,1.7399,6.0,0.0,4.0,9.0
+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%2C1H3,15.2702331961591,138.0,0.037037037037037,0.0,5.5,0.0,27.0,2.08284023668639,27.0,74.97,0.0,5.0,0.0,9.0,0.0,3.0,300.180992126465,6.0,1.0,79.0695,2.2765,11.0,0.0,8.0,23.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.0,12.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,3.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,162.820997238159,0.0,0.0,24.421,2.1425,0.0,0.0,1.0,4.0
+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%29,12.4567474048443,82.0,0.117647058823529,4.0,5.10416666666667,4.0,17.0,3.02972651605232,17.0,151.13,0.0,5.0,0.0,8.0,0.0,2.0,216.115996360779,4.0,2.0,51.1718,0.3882,11.0,0.0,7.0,16.0
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,7.0,28.0,0.333333333333333,0.0,2.34375,0.0,6.0,2.66666666666667,6.0,45.34,0.0,3.0,0.0,4.0,0.0,0.0,115.003998756409,3.0,2.0,27.5485,1.1021,0.0,0.0,3.0,7.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.0,12.0,0.0,0.0,1.33333333333333,0.0,3.0,0.0,3.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,118.369997024536,0.0,0.0,21.347,1.9864,0.0,0.0,1.0,4.0
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,14.0,52.0,0.769230769230769,0.0,11.0769230769231,0.0,13.0,11.0,13.0,32.67,0.0,3.0,0.0,12.0,0.0,0.0,176.133996009827,3.0,10.0,61.035,3.7403,0.0,0.0,11.0,14.0
+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%29,17.4156378600823,142.0,0.148148148148148,4.0,5.75,2.0,27.0,2.07428571428571,27.0,142.55,1.0,8.0,0.0,9.0,0.0,3.0,316.187993049622,8.0,4.0,77.0717,-0.7562,0.0,0.0,8.0,24.0
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,6.125,34.0,0.125,0.0,3.11111111111111,0.0,8.0,1.8,8.0,57.97,0.0,4.0,0.0,5.0,0.0,1.0,124.123999595642,4.0,1.0,32.4732,0.6545,0.0,0.0,4.0,8.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,10.0833333333333,60.0,0.0,0.0,3.39506172839506,0.0,12.0,1.5625,12.0,0.0,0.0,0.0,6.0,5.0,0.0,0.0,284.783992767334,0.0,0.0,57.846,3.6444,0.0,0.0,4.0,12.0
+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%29,49.4343195266272,334.0,0.169230769230769,4.0,19.076893502499,6.0,65.0,11.0048209366391,65.0,415.74,0.0,18.0,0.0,27.0,4.0,0.0,876.667987823486,22.0,11.0,208.9188,5.7676,24.0,8.0,26.0,60.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,4.16666666666667,26.0,0.0,1.0,1.63265306122449,1.0,6.0,0.979591836734694,6.0,28.68,0.0,1.0,0.0,3.0,0.0,1.0,76.0579986572266,1.0,0.0,23.3247,0.7181,5.0,0.0,2.0,6.0
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,7.0,24.0,0.5,0.0,4.16666666666667,0.0,6.0,2.66666666666667,6.0,32.67,0.0,3.0,0.0,4.0,0.0,0.0,92.0569982528687,3.0,3.0,28.716,1.0096,0.0,0.0,3.0,7.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,22.0,0.0,0.0,2.22222222222222,0.0,5.0,3.0,5.0,0.0,0.0,0.0,4.0,3.0,0.0,0.0,165.833995819092,0.0,0.0,30.438,3.0682,0.0,0.0,2.0,6.0
+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%29,43.575409365125,296.0,0.169491525423729,1.0,18.092665067542,3.0,59.0,10.9936224489796,59.0,249.09,0.0,12.0,0.0,29.0,2.0,0.0,756.625988006592,14.0,10.0,197.6645,9.9246,30.0,6.0,28.0,54.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,10.0833333333333,56.0,0.166666666666667,0.0,4.296875,0.0,12.0,3.515625,12.0,44.76,0.0,4.0,0.0,6.0,0.0,1.0,160.083995819092,4.0,2.0,41.265,1.047,0.0,0.0,5.0,12.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,7.11111111111111,42.0,0.0,1.0,2.72222222222222,0.0,9.0,1.70414201183432,9.0,26.02,0.0,1.0,0.0,5.0,0.0,0.0,110.094997406006,1.0,0.0,40.3284,1.8856,6.0,0.0,4.0,9.0
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,11.0,42.0,0.6,3.0,6.69421487603306,3.0,10.0,5.28925619834711,10.0,93.36,3.0,6.0,0.0,7.0,0.0,0.0,152.06499671936,6.0,6.0,37.5464,-1.6847,0.0,0.0,6.0,11.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,5.0,14.0,0.5,0.0,4.0,0.0,4.0,4.0,4.0,9.23,0.0,1.0,2.0,4.0,0.0,0.0,110.926997184753,1.0,2.0,22.525,1.3956,0.0,0.0,3.0,5.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,11.0,42.0,0.5,2.0,6.69421487603306,2.0,10.0,4.44444444444444,10.0,85.49,2.0,6.0,0.0,7.0,0.0,0.0,150.072997093201,6.0,5.0,40.1916,-0.104,0.0,0.0,6.0,11.0
+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%2922,19.3263888888889,122.0,0.0833333333333333,0.0,7.08692476260044,0.0,24.0,3.25443786982249,24.0,9.23,0.0,1.0,10.0,10.0,0.0,0.0,959.17098903656,1.0,2.0,129.958,11.1039,12.0,0.0,9.0,23.0
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,10.0,36.0,0.666666666666667,2.0,7.11111111111111,1.0,9.0,7.0,9.0,83.34,1.0,4.0,0.0,8.0,0.0,0.0,136.065997123718,4.0,6.0,36.2982,-1.7748,0.0,0.0,7.0,10.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,46.0,0.4,0.0,4.79289940828402,0.0,10.0,4.44444444444444,10.0,54.57,0.0,4.0,2.0,6.0,0.0,0.0,213.919996261597,4.0,4.0,42.4985,2.6804,0.0,0.0,5.0,11.0
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,7.0,24.0,0.5,1.0,4.16666666666667,1.0,6.0,3.84,6.0,52.9,1.0,4.0,0.0,5.0,0.0,0.0,96.0449981689453,4.0,3.0,25.5108,-0.4081,0.0,0.0,4.0,7.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,14.0,0.25,0.0,4.0,0.0,4.0,4.0,4.0,0.0,0.0,0.0,2.0,4.0,0.0,0.0,106.938997268677,0.0,1.0,25.713,1.9777,0.0,0.0,3.0,5.0
+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%29,14.0625,74.0,0.25,0.0,6.66666666666667,1.0,16.0,4.42361111111111,16.0,66.43,0.0,3.0,1.0,10.0,1.0,0.0,276.020994186401,4.0,4.0,60.028,0.906599999999999,6.0,0.0,9.0,16.0
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,9.0,32.0,0.625,0.0,6.125,0.0,8.0,4.5,8.0,32.67,0.0,3.0,0.0,6.0,0.0,0.0,116.078997612,3.0,5.0,37.762,1.3418,0.0,0.0,5.0,9.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,8.0,30.0,0.428571428571429,1.0,3.9375,1.0,7.0,5.0,7.0,52.9,1.0,4.0,0.0,5.0,0.0,0.0,108.055997848511,4.0,3.0,30.1058,-0.0196,0.0,0.0,4.0,8.0
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,8.1,46.0,0.1,1.0,3.40828402366864,1.0,10.0,1.99111111111111,10.0,82.33,1.0,6.0,0.0,6.0,0.0,1.0,138.061997413635,6.0,1.0,27.5492,-0.1765,0.0,0.0,5.0,10.0
+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%29,11.0769230769231,60.0,0.230769230769231,1.0,5.0242214532872,1.0,13.0,3.7037037037037,13.0,32.34,0.0,3.0,1.0,8.0,0.0,0.0,187.564995765686,3.0,3.0,54.1577,2.4335,6.0,0.0,7.0,13.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0,6.0,0.0,0.0,2.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,82.9169979095459,0.0,0.0,16.573,1.4215,0.0,0.0,1.0,3.0
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,17.0,76.0,0.5625,0.0,7.43801652892562,0.0,16.0,12.25,16.0,32.67,0.0,3.0,6.0,10.0,0.0,0.0,254.088992118835,3.0,9.0,47.946,3.6548,0.0,0.0,9.0,17.0
+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%2C1-2H3,18.3402646502836,106.0,0.217391304347826,0.0,9.33333333333333,0.0,23.0,4.75,23.0,77.32,0.0,6.0,0.0,13.0,0.0,0.0,284.18599319458,6.0,5.0,80.545,3.3054,12.0,0.0,12.0,22.0
+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%29,13.4320987654321,88.0,0.111111111111111,5.0,5.32544378698225,5.0,18.0,2.56,18.0,144.71,3.0,8.0,0.0,9.0,0.0,2.0,232.110995292664,9.0,2.0,50.5509,-2.9253,6.0,0.0,8.0,17.0
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,9.09090909090909,52.0,0.0909090909090909,1.0,3.6,1.0,11.0,1.97530864197531,11.0,37.11,0.0,3.0,0.0,6.0,0.0,1.0,142.096997261047,3.0,1.0,40.5781,0.7822,0.0,0.0,5.0,11.0
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,7.0,26.0,0.333333333333333,0.0,3.06122448979592,0.0,6.0,2.66666666666667,6.0,45.82,0.0,2.0,0.0,4.0,0.0,0.0,94.0489978790283,0.0,2.0,28.915,1.5848,0.0,0.0,3.0,7.0
+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%2C1H3,17.8112,118.0,0.2,0.0,8.39273356401384,0.0,25.0,3.81944444444444,25.0,40.62,0.0,4.0,0.0,10.0,0.0,1.0,288.220993041992,4.0,5.0,84.4714,3.9178,12.0,0.0,9.0,23.0
+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,17.4156378600823,134.0,0.0740740740740741,2.0,6.9575,2.0,27.0,3.02140309155767,27.0,66.76,0.0,4.0,0.0,10.0,0.0,1.0,304.215991973877,4.0,2.0,87.9531,3.5601,18.0,0.0,9.0,24.0
+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%29,13.4320987654321,86.0,0.222222222222222,1.0,5.76,1.0,18.0,3.48444444444444,18.0,115.36,0.0,5.0,0.0,10.0,0.0,2.0,244.190997123718,5.0,4.0,65.9477,2.723,10.0,0.0,9.0,17.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,4.16666666666667,28.0,0.0,0.0,1.25,0.0,6.0,0.75,6.0,26.3,0.0,2.0,0.0,4.0,0.0,1.0,80.0419979095459,2.0,0.0,20.171,0.3218,0.0,0.0,3.0,6.0
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,10.0,38.0,0.555555555555556,0.0,5.76,0.0,9.0,5.53086419753086,9.0,49.74,0.0,4.0,0.0,6.0,0.0,0.0,132.077997207642,4.0,5.0,38.246,0.7448,0.0,0.0,5.0,10.0
+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%29,14.409972299169,90.0,0.210526315789474,2.0,6.43786982248521,2.0,19.0,3.75,19.0,116.18,1.0,4.0,0.0,9.0,0.0,2.0,240.129994392395,4.0,4.0,64.4645,3.3799,10.0,0.0,8.0,18.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,12.0714285714286,64.0,0.285714285714286,1.0,5.77777777777778,1.0,14.0,3.27272727272727,14.0,52.9,1.0,4.0,0.0,8.0,0.0,0.0,180.121995925903,4.0,4.0,54.4218,1.7217,6.0,0.0,7.0,14.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.0769230769231,62.0,0.153846153846154,0.0,4.48148148148148,0.0,13.0,2.47933884297521,13.0,91.64,0.0,4.0,0.0,6.0,0.0,0.0,176.086996078491,0.0,2.0,48.823,2.8578,6.0,0.0,5.0,13.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,5.14285714285714,30.0,0.0,1.0,2.34375,0.0,7.0,1.5,7.0,26.02,0.0,1.0,0.0,4.0,0.0,0.0,86.072998046875,1.0,0.0,30.8544,1.2688,6.0,0.0,3.0,7.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,10.0833333333333,56.0,0.166666666666667,1.0,4.296875,0.0,12.0,2.49307479224377,12.0,81.07,0.0,4.0,0.0,7.0,0.0,0.0,160.087996482849,2.0,2.0,46.2284,1.7088,6.0,0.0,6.0,12.0
+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%2C5-8H2,11.1111111111111,84.0,0.333333333333333,0.0,5.10416666666667,0.0,18.0,2.83111111111111,18.0,43.52,0.0,4.0,0.0,10.0,0.0,2.0,208.127994537354,4.0,6.0,56.912,1.2418,6.0,0.0,9.0,16.0
+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%29,12.0714285714286,64.0,0.285714285714286,2.0,5.77777777777778,2.0,14.0,3.96,14.0,131.57,1.0,6.0,0.0,9.0,0.0,1.0,208.157998085022,5.0,4.0,55.1635,1.9203,5.0,0.0,8.0,14.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,14.0,56.0,0.692307692307692,0.0,8.32,0.0,13.0,7.04,13.0,54.57,0.0,4.0,3.0,8.0,0.0,0.0,273.394994735718,4.0,9.0,57.6225,2.8607,0.0,0.0,7.0,14.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,1.33333333333333,12.0,0.0,0.0,0.222222222222222,0.0,3.0,0.0,3.0,12.53,0.0,1.0,0.0,1.0,0.0,1.0,40.0209989547729,1.0,0.0,10.819,0.0166,0.0,0.0,0.0,3.0
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,6.0,18.0,0.4,0.0,5.0,0.0,5.0,5.33333333333333,5.0,44.45,0.0,2.0,0.0,5.0,0.0,0.0,94.1180000305176,2.0,2.0,30.09,1.2752,0.0,0.0,4.0,6.0
+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%29,24.638671875,156.0,0.21875,2.0,10.7448015122873,3.0,32.0,6.75,32.0,181.28,0.0,8.0,0.0,15.0,1.0,0.0,416.285992622375,3.0,7.0,111.5428,6.0215,18.0,2.0,14.0,30.0
\ No newline at end of file
diff --git a/cv/data/csv/RAT_topological.csv b/cv/data/csv/RAT_topological.csv
index 972650c..8cd3478 100644
--- a/cv/data/csv/RAT_topological.csv
+++ b/cv/data/csv/RAT_topological.csv
@@ -1,512 +1,512 @@
-SMILES,MDEC-13,Kier1,ATSm1,TopoPSA,ATSc2,geomShape,ATSc3,Kier2,Kier3,ATSc4,ATSm4,ATSc5,khs.ssCH2,fragC,C2SP2,ATSm5,khs.dsN,C2SP3,khs.sssN,SCH-6,SC-3,MDEC-33,MDEC-22,VCH-6,SCH-7,SC-5,VCH-7,MDEC-23,MDEN-23,ATSc1
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,6.69421482086182,10.0,0.0,0.0,0.846294403076172,0.0,2.93877553939819,1.38271605968475,0.0,12.0,0.0,0.0,271.0,8.0,6.0,0.0,0.0,0.0,0.16666667163372,0.333333343267441,1.0,11.6786317825317,0.0555555559694767,0.235702261328697,0.0833333358168602,0.0641500279307365,8.59655952453613,0.0,0.0
-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%29,1.34123075008392,13.4320983886719,27.3055934906006,132.679992675781,-0.289541035890579,,0.0506628677248955,5.76000022888184,3.48444437980652,0.0501368045806885,27.7674541473389,-0.079084500670433,0.0,353.079986572266,0.0,31.497220993042,1.0,4.0,0.0,0.287457466125488,1.44570577144623,3.38654565811157,1.31037068367004,0.107108667492867,0.464041620492935,0.25,0.111772589385509,5.87101554870605,0.338061690330505,0.487411707639694
-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%29,1.14585161209106,16.3718814849854,24.8978157043457,,-0.437883675098419,0.83175277709961,0.233544304966927,7.85204076766968,5.37890625,-0.115356504917145,27.0650539398193,0.0390556156635284,1.0,916.090026855469,5.0,23.7369327545166,1.0,0.0,1.0,0.318041384220123,1.5206207036972,1.67667174339294,3.02566862106323,0.0650428757071495,0.419897556304932,0.16666667163372,0.0592920705676079,7.10510301589966,1.15010142326355,0.573145031929016
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,13.4320983886719,55.5637664794922,0.0,-0.0231912191957235,0.83266407251358,-0.0690544322133064,5.32544374465942,2.55999994277954,0.0268668755888939,75.5591125488281,0.0075004892423749,0.0,257.049987792969,10.0,51.1818656921387,0.0,0.0,0.0,0.12359693646431,1.32092034816742,9.33325862884521,3.83851957321167,0.0448895953595638,0.374108165502548,0.595967054367065,0.147867605090141,12.614465713501,0.0,0.142714470624924
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,3.20000004768372,6.54893827438354,32.7599983215332,-0.100388512015343,0.607325255870819,-0.0761098116636276,1.0,0.639999985694885,0.0379717871546745,3.10656094551086,0.0,2.0,101.019996643066,0.0,0.0,0.0,1.0,0.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.277053087949753
-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%29,1.17348229885101,13.4320983886719,20.0433826446533,82.25,-0.294875830411911,0.65050858259201,0.26962611079216,5.32544374465942,2.29072308540344,-0.326041221618652,35.3180313110352,0.146636709570885,1.0,628.049987792969,5.0,35.7520942687988,,1.0,,0.150174587965012,1.29103946685791,2.67269611358643,6.94562911987305,0.0445750132203102,0.25716707110405,0.635379731655121,0.0474097840487957,7.5181999206543,0.0,0.415953427553177
-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%29,1.15627098083496,14.4099721908569,23.3122978210449,130.470001220703,-0.278917700052261,,-0.194182813167572,6.43787002563477,3.99583768844604,0.37240868806839,26.7286186218262,-0.220335140824318,1.0,423.089996337891,0.0,24.9544887542725,1.0,3.0,0.0,0.287457466125488,1.44570577144623,3.08133912086487,0.965489387512207,0.0568648241460323,0.474854648113251,0.25,0.0589754469692707,5.45638656616211,0.512992799282074,0.610772609710693
-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%29,1.68686532974243,11.0769233703613,16.0433826446533,,-0.299251973628998,0.693322777748108,0.287440985441208,4.02216053009033,1.77514791488647,-0.339137047529221,27.3180313110352,0.154155761003494,2.0,469.049987792969,0.0,22.7555408477783,2.0,2.0,0.0,0.0481125228106976,1.22130084037781,1.5,0.5,0.0125000001862645,0.212378948926926,0.537457466125488,0.0339611135423183,2.38110160827637,0.0,0.408514112234116
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,6.125,9.85443305969238,44.7000007629395,-0.061790119856596,0.509001314640045,-0.030154749751091,3.11111116409302,1.79999995231628,0.0311528146266937,8.35654258728027,-0.0345791764557362,4.0,233.039993286133,0.0,4.02417182922363,1.0,0.0,1.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.0559016987681389,0.0721687823534012,0.0,0.025000000372529,0.0,1.15470051765442,0.134822562336922
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,7.11111116409302,17.4327297210693,52.0400009155273,-0.0120040671899915,0.60877937078476,-0.0129032032564282,2.72222232818604,1.70414197444916,-0.00937795545905828,14.9282035827637,-0.00886305514723063,0.0,184.029998779297,6.0,8.72638034820557,0.0,0.0,0.0,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0550550147891045,5.85380077362061,0.0,0.0605827607214451
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.25,10.0833330154419,13.4944448471069,32.6699981689453,-0.0352137945592403,0.730044305324554,0.0282875541597605,5.61224508285522,4.0,-0.020195335149765,12.9965543746948,-0.00795106776058674,2.0,444.029998779297,5.0,8.83064746856689,1.0,1.0,1.0,0.102062076330185,0.492799282073975,0.0,9.56307411193848,0.0320750139653683,0.0721687823534012,0.0,0.0226804614067078,4.44554471969604,1.0,0.0649356469511986
-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%2C3-4H2,0.0,14.4099721908569,56.8876953125,62.6800003051758,-0.194331899285316,0.96532541513443,-0.0395347066223621,5.17479181289673,2.65927982330322,-0.0138863427564502,90.4400482177734,0.00565024605020881,2.0,478.079986572266,2.0,42.1304550170898,0.0,2.0,1.0,0.347716152667999,2.13230037689209,4.4615421295166,3.96540641784668,0.184332758188248,0.615596115589142,1.06674861907959,0.278502225875854,6.99928522109985,0.0,0.508817732334137
-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%2C15-18H2,0.0,14.9173555374146,22.9888896942139,138.220001220703,-0.0702592208981514,0.664173722267151,0.0397100225090981,5.32525968551636,2.20320010185242,-0.111594177782536,45.6509590148926,-0.188921749591827,0.0,776.059997558594,10.0,47.5290069580078,0.0,0.0,0.0,0.148148149251938,1.77215361595154,20.4354267120361,1.72610878944397,0.0572916679084301,0.510129749774933,0.64494389295578,0.13378694653511,12.835376739502,0.0,0.319388926029205
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.5,8.10000038146973,122.962066650391,38.689998626709,-0.232230767607689,0.485542684793472,-0.0793997123837471,3.40828394889832,1.99111115932465,0.088327907025814,38.2523918151855,0.0226432234048843,2.0,351.040008544922,0.0,27.2384014129639,0.0,2.0,0.0,0.151374712586403,0.70412415266037,1.65096366405487,0.5,0.050458237528801,0.267528623342514,0.16666667163372,0.108646027743816,2.94168281555176,0.0,0.448450475931168
-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%2C1H3,1.4816472530365,13.0050001144409,19.9089260101318,40.5400009155273,-0.0559106990695,0.839925944805145,-0.0341699831187725,5.17479181289673,2.40000009536743,0.0136532988399267,31.4352073669434,-0.0104576088488102,1.0,783.030029296875,8.0,24.660737991333,0.0,1.0,1.0,0.37359693646431,1.29794895648956,5.9316611289978,9.72837352752686,0.153896108269691,0.619346439838409,0.480313450098038,0.218667790293694,17.9952964782715,0.0,0.167921483516693
-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%2C1-4H3,3.53208184242249,26.0357151031494,31.0978755950928,52.5999984741211,-0.3643958568573,0.94630342721939,0.196051120758057,15.7889270782471,10.053539276123,-0.035453774034977,42.6492881774902,-0.322182655334473,10.0,3600.0400390625,4.0,43.9776573181152,0.0,8.0,0.0,0.0833333358168602,1.15181839466095,5.00828838348389,16.3074645996094,0.0277777779847383,0.096225045621395,0.248005643486977,0.0277777779847383,19.6782150268555,0.0,0.544975399971008
-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%29,0.0,10.5155553817749,21.5677051544189,105.199996948242,-0.104584738612175,0.613473117351532,0.0515047647058964,4.67999982833862,2.53439998626709,-0.00813751015812159,22.1403484344482,0.00181239494122565,1.0,659.049987792969,5.0,17.3366813659668,0.0,1.0,0.0,0.234708055853844,0.826132595539093,2.18224716186523,4.25141477584839,0.172115340828896,0.359116762876511,0.0833333358168602,0.193159401416779,9.28654956817627,0.0,0.133217498660088
-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%29,6.7122049331665,18.7810649871826,33.5311241149902,93.4100036621094,-0.277344197034836,0.897500991821289,-0.0490234531462193,8.13148307800293,4.06559991836548,-0.0712273344397545,51.0500640869141,0.132629066705704,1.0,1657.06994628906,8.0,45.5007095336914,0.0,0.0,0.0,0.315235257148743,1.67072820663452,7.65446805953979,2.40337419509888,0.113149493932724,0.642931520938873,0.472201973199844,0.189652025699615,11.2818155288696,0.0,0.588057518005371
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,3.0,12.2147979736328,0.0,-0.105048194527626,0.441765785217285,0.0242806822061539,2.0,0.0,0.0,0.0,0.0,1.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.161535024642944
-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%2C2H3,2.30957436561584,15.5232000350952,23.5489387512207,40.4599990844727,-0.0505571849644184,0.911016583442688,-0.0219985377043486,5.25,2.11111116409302,0.00659458059817553,48.3246421813965,0.0084612900391221,6.0,1939.02001953125,4.0,37.328369140625,0.0,6.0,0.0,0.459775775671005,2.3372950553894,6.63197565078735,12.3649597167969,0.347061187028885,1.06862235069275,1.22124040126801,0.712453961372375,21.3989067077637,0.0,0.14064534008503
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,8.0,54.2765197753906,0.0,-0.109680347144604,0.592920899391174,-0.146240457892418,1.75,2.22222232818604,0.109680347144604,78.4147796630859,0.0,0.0,7.05999994277954,0.0,0.0,0.0,0.0,0.0,0.0,2.5,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.292480915784836
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.200000002980232,10.0,13.0433835983276,69.9700012207031,-0.126329034566879,0.437176257371902,0.0493883118033409,5.76000022888184,7.0,-0.0204417463392019,9.660737991333,-0.0723515152931213,3.0,271.049987792969,0.0,7.32864665985107,1.0,2.0,1.0,0.0,0.696923434734344,0.0,2.38110160827637,0.0,0.0,0.0,0.0,1.65096366405487,1.0,0.254600375890732
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,6.125,9.54893779754639,40.4599990844727,-0.0249763056635857,0.462202519178391,-0.0598856881260872,2.51999998092651,1.48760330677032,0.0249763056635857,10.1028366088867,-0.000886865018401295,0.0,140.020004272461,6.0,2.66418385505676,,0.0,,0.0833333358168602,0.471404522657394,1.0,3.96540641784668,0.0277777779847383,0.16666667163372,0.16666667163372,0.0248451996594667,4.29827976226807,0.0,0.121545106172562
-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%2C1-5H3,7.87068605422974,23.2806129455566,32.0068016052246,96.3000030517578,-0.424937665462494,0.868225872516632,-0.018900953233242,9.66686534881592,4.95074367523193,0.0220991708338261,54.3528060913086,-0.0283710695803165,4.0,2779.07006835938,2.0,47.5783386230469,0.0,4.0,1.0,0.383276641368866,2.46021509170532,7.24357318878174,4.49389934539795,0.225366085767746,0.594116032123566,1.49619376659393,0.301487296819687,12.5630760192871,0.0,0.83043783903122
-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%2C1-2H3,3.995924949646,14.9173555374146,21.9089260101318,37.3800010681152,-0.157956093549728,0.916110217571259,0.075736828148365,6.01171875,2.72000002861023,-0.106043800711632,35.8269233703613,0.0587508380413055,1.0,989.030029296875,8.0,37.2655754089355,0.0,1.0,1.0,0.363402307033539,1.48877549171448,8.72006130218506,9.68753623962402,0.150477677583694,0.623909473419189,0.502291202545166,0.222629010677338,18.7352771759033,0.0,0.300285905599594
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,9.55102062225342,13.7744693756104,20.2299995422363,-0.0177934914827347,0.728019118309021,-0.00858548190444708,4.48148155212402,2.26843094825745,-0.00100874260533601,17.9962768554688,-4.63296273665037e-05,0.0,420.010009765625,10.0,13.9962759017944,,0.0,,0.185395404696465,0.538451671600342,2.38110160827637,12.4071960449219,0.0598527938127518,0.190371423959732,0.164266422390938,0.0423489958047867,11.3998241424561,0.0,0.0548681356012821
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,6.125,16.0727424621582,,-0.0649667978286743,0.795129299163818,0.0126920975744724,3.11111116409302,1.79999995231628,-0.046887319535017,11.2358455657959,0.050220463424921,1.0,140.020004272461,2.0,7.39401006698608,0.0,0.0,0.0,0.102062076330185,0.20412415266037,0.0,4.94145393371582,0.0248451996594667,0.0721687823534012,0.0,0.0175682101398706,3.49413561820984,0.0,0.128436282277107
-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%29,0.0,13.9591836929321,29.2511005401611,154.220001220703,-0.380833715200424,0.934294581413269,0.119103193283081,5.41311120986938,2.49215793609619,-0.21305239200592,41.2104454040527,0.263420313596725,3.0,1258.08996582031,0.0,40.1584091186523,0.0,4.0,1.0,0.454530030488968,1.50166130065918,7.26615476608276,0.843432664871216,0.20024074614048,0.808083415031433,0.393228679895401,0.313969641923904,7.08457851409912,1.19055080413818,0.653517544269562
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,6.125,11.0433835983276,58.9700012207031,-0.255623072385788,0.564639210700989,0.192991003394127,2.51999998092651,1.25,-0.156677961349487,9.60148525238037,0.0461367107927799,2.0,88.0500030517578,0.0,4.88103008270264,1.0,0.0,1.0,0.201184466481209,0.402368932962418,0.0,1.0,0.0390463136136532,0.16666667163372,0.117851130664349,0.0166666675359011,1.0,1.0,0.346346616744995
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.0,4.0,10.4877414703369,62.6500015258789,-0.0134777948260307,0.857484340667725,-0.00635908078402281,1.33333337306976,,0.0,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0396737493574619
-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%2C1-2H3,3.05521059036255,13.4320983886719,18.079963684082,50.7400016784668,-0.00804583262652159,0.973749935626984,-0.0300188530236483,6.25,3.72889423370361,-0.000611513911280781,24.9942226409912,-0.0243281088769436,0.0,817.030029296875,10.0,16.4956665039062,2.0,0.0,0.0,0.151374712586403,1.07789754867554,3.19322633743286,5.99731492996216,0.0518340393900871,0.326454192399979,0.284517794847488,0.0889038145542145,10.9420738220215,0.0,0.082837276160717
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.471404522657394,13.0,16.0433826446533,58.9700012207031,-0.267100095748901,0.773314654827118,0.214601621031761,8.59171581268311,6.12244892120361,-0.166394397616386,17.2659473419189,0.0677917003631592,5.0,628.049987792969,0.0,16.5420475006104,1.0,3.0,1.0,0.0,0.402368932962418,0.0,3.9779007434845,0.0,0.0,0.117851130664349,0.0,1.67081260681152,1.0,0.33426496386528
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.5,8.10000038146973,11.8544330596924,0.0,-0.0840424373745918,0.871602952480316,0.0639663711190224,4.0,2.28571438789368,-0.0721288770437241,12.8550987243652,0.040455088019371,0.0,199.039993286133,3.0,8.38411331176758,1.0,0.0,1.0,0.102062076330185,0.402368932962418,0.0,3.96540641784668,0.0248451996594667,0.0589255653321743,0.117851130664349,0.0111111113801599,2.14913988113403,1.41421353816986,0.129176154732704
-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%2C1H3,2.4911732673645,15.2702331542969,27.6468143463135,74.2200012207031,-0.403350263834,0.540223717689514,0.186422064900398,5.5,2.08284020423889,-0.369152694940567,50.6418380737305,0.407056391239166,2.0,1343.06005859375,5.0,53.1858177185059,0.0,3.0,0.0,0.661460280418396,1.71298611164093,21.3672943115234,2.52726197242737,0.285692662000656,1.16455733776093,0.563091933727264,0.383012443780899,16.7302055358887,0.0,0.762819945812225
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,6.125,9.54893779754639,40.4599990844727,-0.0325078591704369,0.637303650379181,-0.00534715643152595,2.51999998092651,1.79999995231628,-0.00383768999017775,8.32836818695068,-0.0499259009957314,0.0,140.020004272461,6.0,2.66418385505676,0.0,0.0,0.0,0.0833333358168602,0.577350258827209,0.333333343267441,3.30192732810974,0.0277777779847383,0.16666667163372,0.0,0.0248451996594667,5.65685415267944,0.0,0.110546119511127
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,12.4567470550537,17.4399528503418,104.080001831055,-0.0140925543382764,0.759042322635651,-0.0334786921739578,5.10416650772095,2.83111119270325,0.0145832905545831,26.0494575500488,0.00270501663908362,0.0,721.039978027344,10.0,16.9971122741699,0.0,0.0,0.0,0.136082768440247,1.27614235877991,5.26933193206787,5.46963167190552,0.0481125228106976,0.350732952356339,0.416666656732559,0.0796118155121803,15.0080585479736,0.0,0.0679397881031036
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.5,5.0,6.90892601013184,53.310001373291,-0.229266658425331,0.491264581680298,0.142307981848717,2.25,4.0,-0.0428490415215492,2.49827718734741,0.0,0.0,61.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.259615421295166
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,6.125,9.49444484710693,32.6699981689453,-0.0322024784982204,0.515828371047974,0.0296408515423536,3.11111116409302,1.79999995231628,-0.0211913622915745,8.16273975372314,-0.00503975944593549,5.0,268.029998779297,0.0,3.83036923408508,1.0,3.0,1.0,0.102062076330185,0.20412415266037,0.0,6.08364343643188,0.079056940972805,0.0721687823534012,0.0,0.0353553406894207,0.0,1.0,0.0583950057625771
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,12.0714282989502,37.3448333740234,51.3800010681152,-0.399710416793823,0.719819486141205,0.346750259399414,5.77777767181396,3.27272725105286,-0.089303694665432,31.7766342163086,-0.291282176971436,7.0,659.070007324219,0.0,36.2866058349609,0.0,1.0,1.0,0.0883883461356163,0.946923434734344,0.0,6.77558326721191,0.0484365150332451,0.139419376850128,0.27629292011261,0.0414355918765068,0.0,0.5,0.475796908140182
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,10.0,14.1778402328491,114.050003051758,-0.181469455361366,0.891955614089966,0.0542981773614883,4.76033067703247,4.48000001907349,0.00625451374799013,13.3490324020386,-0.226648956537247,1.0,106.069999694824,0.0,12.9294204711914,1.0,0.0,1.0,0.0,0.90824830532074,0.333333343267441,0.0,0.0,0.0,0.16666667163372,0.0,1.41421353816986,1.0,0.38000077009201
-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,0.0,12.055401802063,19.3234062194824,54.3699989318848,-0.0815299972891808,0.731498301029205,0.00599646335467696,4.59183692932129,1.86555624008179,-0.0590866655111313,35.6530113220215,-0.140664383769035,0.0,457.029998779297,10.0,33.0916633605957,0.0,0.0,0.0,0.188411757349968,1.13996183872223,11.6217460632324,6.74417209625244,0.0674590393900871,0.416858673095703,0.4793361723423,0.11022587865591,16.8907260894775,0.0,0.307959884405136
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,5.14285707473755,8.54893779754639,33.3699989318848,-0.106095008552074,,-0.0934500396251678,2.34375,1.1851851940155,0.107042357325554,5.10656118392944,-0.0386559516191483,1.0,127.019996643066,0.0,2.66418385505676,0.0,3.0,0.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.0277777779847383,0.102062076330185,0.0,0.0124225998297334,2.82842707633972,0.0,0.262317299842834
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.5,7.0,9.62890243530273,76.75,-0.115917377173901,0.680088698863983,0.099287636578083,3.06122446060181,2.66666674613953,-0.0974544435739517,8.07591533660889,0.0330864191055298,0.0,79.0500030517578,0.0,3.32793498039246,1.0,0.0,1.0,0.0,0.569035589694977,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,1.0,0.161995515227318
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,3.07795667648315,9.2421875,21.504846572876,35.9099998474121,-0.326708167791367,0.9677494764328,0.432383269071579,2.56790113449097,1.22222220897675,-0.347378015518188,29.7232933044434,0.0576184168457985,3.0,974.049987792969,0.0,22.99338722229,0.0,3.0,3.0,1.28617906570435,1.65688526630402,0.75,0.75,0.90119993686676,2.73115706443787,0.526099443435669,1.61390435695648,3.57165241241455,0.0,0.323306083679199
-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%2C1-2H3,2.7623987197876,14.4099721908569,20.268913269043,70.5,-0.178155511617661,0.787654519081116,-0.0531510189175606,6.43787002563477,3.32179927825928,0.0924159958958626,31.100040435791,-0.0247300174087286,0.0,919.039978027344,10.0,23.9931087493896,0.0,0.0,0.0,0.136082768440247,1.13807117938995,5.26933193206787,5.46963167190552,0.0481125228106976,0.310875236988068,0.319035589694977,0.0714758932590485,15.0080585479736,0.0,0.340085357427597
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,6.0,6.77446889877319,9.22999954223633,-0.0867317318916321,0.607770144939423,-0.0128095149993896,1.63265311717987,5.33333349227905,0.0154554387554526,3.0,0.0,0.0,259.010009765625,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.168171614408493
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,3.0,4.0,4.0,0.0,-0.00190073996782303,0.994768679141998,0.000223240029299632,1.33333337306976,,0.0,0.0,0.0,0.0,109.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.00335499970242381
-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%29,4.53799104690552,24.638671875,34.9599075317383,82.6900024414062,-0.174432784318924,0.960716545581818,-0.0170141793787479,11.2276544570923,6.29250907897949,-0.133374333381653,50.8208618164062,0.106785535812378,2.0,2730.06005859375,12.0,56.2303924560547,0.0,6.0,1.0,0.376823514699936,2.40474414825439,11.4635934829712,14.8815784454346,0.160255745053291,0.725091516971588,0.403665900230408,0.274382889270782,30.4315414428711,0.0,0.508023798465729
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.333333343267441,11.0,14.4033708572388,85.4899978637695,-0.191014602780342,0.656183660030365,0.0798303931951523,6.69421482086182,4.44444465637207,-0.0298642683774233,15.2938442230225,-0.0459855310618877,3.0,331.059997558594,0.0,13.1548585891724,2.0,0.0,1.0,0.0,0.402368932962418,0.0,1.10520946979523,0.0,0.0,0.117851130664349,0.0,1.31037068367004,1.41421353816986,0.307690382003784
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,2.62798619270325,11.0769233703613,14.5489377975464,18.4599990844727,-0.176810875535011,0.758163273334503,-0.0449164845049381,5.671875,3.0,0.15249215066433,19.1028366088867,-0.120921172201633,1.0,573.02001953125,6.0,15.6604595184326,0.0,1.0,0.0,0.0680413842201233,0.537457466125488,1.65096366405487,4.55655384063721,0.0240562614053488,0.144337564706802,0.0833333358168602,0.0366521999239922,7.67819404602051,0.0,0.309429407119751
-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,0.0,12.7190084457397,20.9089260101318,34.1399993896484,0.000557304476387799,0.774623155593872,-0.016223045065999,4.77685928344727,1.91920030117035,-0.0115081313997507,38.8269233703613,-0.00129100040066987,0.0,619.030029296875,10.0,35.4911079406738,0.0,0.0,0.0,0.234708055853844,1.327721118927,10.6712808609009,11.3588514328003,0.0865562632679939,0.556452393531799,0.440702944993973,0.171763509511948,23.7199459075928,0.0,0.0570435300469398
-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%2C1H3,2.4911732673645,16.1938781738281,28.6468143463135,74.2200012207031,-0.328907459974289,0.766259670257568,0.0975417047739029,6.02055168151855,2.33333325386047,-0.480904787778854,54.306022644043,0.585340082645416,0.0,1048.06005859375,11.0,56.4026641845703,0.0,0.0,0.0,0.522165536880493,1.70031785964966,21.3672943115234,3.63587737083435,0.166238144040108,1.01781952381134,0.577658295631409,0.245645403862,18.3096237182617,0.0,0.74701189994812
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,9.09090900421143,13.9888906478882,65.3399963378906,-0.0555891506373882,0.696138501167297,0.039472121745348,4.79289960861206,2.84444451332092,-0.023014223203063,17.6854667663574,-0.0435129255056381,5.0,331.059997558594,0.0,10.3807144165039,2.0,1.0,2.0,0.0,0.40824830532074,0.0,5.23410606384277,0.0,0.0,0.0,0.0,0.0,2.0,0.125104576349258
-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%29,0.0,15.0588235855103,20.8178520202637,106.620002746582,-0.420172512531281,0.777906477451324,0.238688826560974,8.16326522827148,6.47933864593506,-0.103510238230228,21.3249225616455,0.146987944841385,2.0,689.059997558594,5.0,21.0993919372559,0.0,0.0,0.0,0.102062076330185,1.14982986450195,1.94416129589081,8.56995296478271,0.0320750139653683,0.0589255653321743,0.0833333358168602,0.0185185186564922,9.42196369171143,0.0,0.51091593503952
-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,0.0,14.4099721908569,36.1089019775391,43.3699989318848,-0.0574504658579826,0.965000927448273,-0.0544153526425362,6.43787002563477,3.99583768844604,0.0108154136687517,38.7280426025391,-0.0737953186035156,0.0,370.059997558594,12.0,34.7267036437988,0.0,0.0,0.0,0.151374712586403,1.39516818523407,3.08133912086487,6.39426708221436,0.0518340393900871,0.291233360767365,0.284517794847488,0.0881382301449776,13.0106897354126,0.0,0.232480511069298
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.16666667163372,11.0,13.6289024353027,76.75,-0.112798593938351,0.871007680892944,0.0917155593633652,6.69421482086182,5.28925609588623,-0.0830141082406044,13.4082860946655,0.0257975794374943,4.0,419.049987792969,0.0,11.4906749725342,1.0,3.0,1.0,0.0,0.5,0.0,3.96540641784668,0.0,0.0,0.16666667163372,0.0,1.20855021476746,1.0,0.157817542552948
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,10.0833330154419,13.9089260101318,63.3199996948242,-0.102290071547031,0.582192480564117,0.0143602387979627,4.296875,2.77777767181396,0.00916536804288626,16.1627388000488,-0.0866198390722275,7.0,709.030029296875,0.0,15.4911079406738,0.0,6.0,0.0,0.0883883461356163,1.11535501480103,0.0,9.98957538604736,0.0883883461356163,0.125,0.0,0.125,2.33747792243958,0.0,0.222288012504578
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,7.63888883590698,12.5489377975464,26.2999992370605,-0.141916289925575,0.860635697841644,0.0529459789395332,3.1640625,1.60000002384186,-0.0294161457568407,15.6604595184326,-0.00431009288877249,2.0,290.019989013672,5.0,8.99627590179443,0.0,2.0,0.0,0.151374712586403,0.622008442878723,1.65096366405487,6.63197565078735,0.0532932952046394,0.282117545604706,0.0833333358168602,0.0708615332841873,8.44211196899414,0.0,0.244870468974113
-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%29,1.19389832019806,12.4567470550537,17.1344566345215,32.5900001525879,-0.0749018043279648,0.419764131307602,0.0134195536375046,6.07438039779663,3.76923084259033,-0.00085377017967403,20.6644630432129,-0.00292302411980927,0.0,660.02001953125,10.0,17.8303699493408,1.0,0.0,0.0,0.185395404696465,0.945705771446228,2.00414514541626,12.7816572189331,0.0598527938127518,0.165963649749756,0.0833333358168602,0.0423489958047867,12.6058540344238,0.0,0.131079733371735
-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%29,2.13413596153259,14.0625,25.8726825714111,84.2699966430664,-0.367327481508255,0.893857419490814,0.345910608768463,6.07438039779663,4.81663513183594,-0.34142929315567,26.4238719940186,0.174907580018044,1.0,849.070007324219,0.0,28.9024486541748,1.0,0.0,0.0,0.0680413842201233,1.90403020381927,1.5,0.142857149243355,0.020833333954215,0.164266422390938,0.0,0.0433563962578773,1.63976919651031,0.0,0.453916877508163
-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%29,0.0,12.4567470550537,25.1166439056396,125.0,-0.098772220313549,0.906911849975586,0.037061370909214,5.55765581130981,3.02972650527954,-0.0191033855080605,27.4687175750732,0.00737108942121267,1.0,601.070007324219,5.0,22.6650505065918,0.0,1.0,0.0,0.234708055853844,1.03745746612549,2.18224716186523,4.25141477584839,0.106834717094898,0.323895931243896,0.25,0.114541046321392,9.28654956817627,0.288675129413605,0.174915611743927
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,15.0,23.0501861572266,130.110000610352,-0.230479955673218,0.647103667259216,0.141419127583504,8.18685150146484,10.2857141494751,0.00772737246006727,18.8704147338867,-0.194886401295662,2.0,151.119995117188,0.0,20.9774398803711,0.0,1.0,0.0,0.0,1.42886900901794,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.397429376840591
-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%29,2.87610626220703,42.1487617492676,77.0734558105469,194.729995727539,-0.462437689304352,0.78441995382309,0.104948818683624,18.2975158691406,11.5200004577637,-0.0123328743502498,102.32585144043,0.0143486065790057,4.0,6099.14013671875,24.0,99.3236923217773,0.0,1.0,2.0,0.416666656732559,6.21711492538452,9.47722816467285,0.0,0.143186122179031,0.483413755893707,1.63237142562866,0.182125136256218,47.9925193786621,0.0,0.773475348949432
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,6.0,100.228935241699,0.0,-0.0204532295465469,0.64533132314682,-0.0550944581627846,3.20000004768372,3.0,-0.00328892027027905,73.4994583129883,0.0205029882490635,2.0,70.0299987792969,0.0,19.6369514465332,0.0,1.0,0.0,0.0,0.288675129413605,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.116667233407497
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,8.10000038146973,12.9888906478882,65.3399963378906,-0.0815860629081726,0.51672500371933,0.107379138469696,4.0,2.28571438789368,-0.100789979100227,13.7130851745605,0.0290541704744101,4.0,234.059997558594,0.0,9.46347427368164,2.0,1.0,2.0,0.0833333358168602,0.40824830532074,0.0,3.53277564048767,0.0500000007450581,0.117851130664349,0.0,0.0447213612496853,0.0,2.30940103530884,0.127787634730339
-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,0.0,13.0050001144409,21.0978755950928,74.5999984741211,-0.0878835543990135,0.794486939907074,0.021934911608696,4.83555555343628,1.98347103595734,-0.104478187859058,39.6492881774902,-0.156254231929779,0.0,478.040008544922,10.0,38.8624114990234,0.0,0.0,0.0,0.17311979830265,1.35069239139557,14.3172817230225,4.81319952011108,0.0637375190854073,0.462436646223068,0.533291578292847,0.116054050624371,16.0331611633301,0.0,0.366812855005264
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.0,4.50204420089722,0.0,-0.0280794370919466,0.554946601390839,-0.00705485558137298,2.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0702685862779617
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.333333343267441,6.125,9.13445663452148,20.3099994659424,-0.108138963580132,0.919003367424011,0.0549030713737011,2.51999998092651,1.25,-0.0361551567912102,7.99627590179443,-0.00230040540918708,3.0,233.020004272461,0.0,3.33209204673767,0.0,2.0,1.0,0.201184466481209,0.402368932962418,0.0,3.30192732810974,0.0779184103012085,0.16666667163372,0.117851130664349,0.0509087592363358,2.37841415405273,0.0,0.183382913470268
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,6.69421482086182,22.6154937744141,79.9300003051758,-0.0670983344316483,0.888860642910004,0.0322421565651894,2.55999994277954,1.24099719524384,-0.00359984207898378,18.011510848999,-0.000906560278963298,0.0,234.029998779297,6.0,11.1755409240723,0.0,0.0,0.0,0.315641134977341,0.622008442878723,1.88988161087036,3.96540641784668,0.248425260186195,0.398271471261978,0.0833333358168602,0.27322855591774,5.24148273468018,0.0,0.0788777470588684
-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%2C1-6H2,0.0,20.0,75.0248107910156,54.5699996948242,-0.591778993606567,0.827492594718933,0.283053666353226,10.6875,7.55555534362793,0.154575809836388,68.7642059326172,-1.01828718185425,6.0,776.109985351562,0.0,98.7882614135742,0.0,3.0,0.0,0.0,1.5391491651535,0.75,3.1143274307251,0.0,0.0,0.0,0.0,6.15591335296631,0.0,0.877433478832245
-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%2C1-3H3,1.19216275215149,33.0,37.6468124389648,78.9000015258789,-0.474552631378174,0.957238674163818,0.0470855385065079,25.1036739349365,23.5102043151855,0.157544001936913,40.2019500732422,-0.254329353570938,20.0,5668.06005859375,0.0,41.423755645752,0.0,19.0,0.0,0.0,1.07014954090118,1.60789358615875,0.0,0.0,0.0,0.0,0.0,14.6694717407227,0.0,0.829734861850739
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,11.484375,15.7199764251709,52.0400009155273,-0.0120241148397326,0.712593555450439,-0.00719576934352517,5.36507940292358,3.5,0.00160848628729582,18.6647415161133,0.0099826417863369,1.0,690.02001953125,10.0,12.3323707580566,0.0,1.0,0.0,0.16666667163372,0.98559856414795,1.53261888027191,11.8767204284668,0.0555555559694767,0.284517794847488,0.0,0.0713587254285812,14.3116302490234,0.0,0.0341497547924519
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.894427180290222,10.0,12.2689142227173,52.9000015258789,-0.0523344874382019,0.585128366947174,-0.013336262665689,5.76000022888184,5.53086423873901,0.0171087086200714,10.8823909759521,-0.0517173931002617,2.0,351.040008544922,1.0,10.8821125030518,1.0,1.0,1.0,0.0,0.61237245798111,0.0,1.65096366405487,0.0,0.0,0.0,0.0,1.31037068367004,1.0,0.149139165878296
-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%2C1-3H3,4.32477903366089,17.4156379699707,26.3234062194824,57.5299987792969,-0.0690822303295135,0.760651648044586,-0.0144480392336845,5.49728393554688,2.26420140266418,-0.082124724984169,55.988826751709,0.0417371690273285,8.0,2929.03002929688,1.0,44.7670211791992,0.0,8.0,0.0,0.453541606664658,3.19566488265991,5.68821859359741,9.88078212738037,0.401619553565979,1.1479287147522,1.86344802379608,0.942852556705475,19.1567497253418,0.0,0.252665162086487
-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%29,3.82938742637634,17.3553714752197,37.469409942627,99.0199966430664,-0.270260214805603,0.794741094112396,0.112469278275967,8.0222225189209,5.28979587554932,-0.148052766919136,43.0176963806152,0.0131403030827641,2.0,1180.06994628906,4.0,42.5695838928223,1.0,1.0,0.0,0.136082768440247,1.69999074935913,6.06963872909546,2.64142823219299,0.0535190440714359,0.348461717367172,0.232307806611061,0.141539007425308,10.0409135818481,0.0,0.461895674467087
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,10.5155553817749,14.7199764251709,24.0599994659424,2.0498780941125e-05,0.343169569969177,-0.0190107207745314,5.77777767181396,3.59183669090271,-0.00110895384568721,16.3294811248779,0.00349704502150416,0.0,547.02001953125,12.0,10.9971113204956,0.0,0.0,0.0,0.20412415266037,0.40824830532074,0.333333343267441,12.7378730773926,0.0641500279307365,0.144337564706802,0.0,0.0320750139653683,7.16293048858643,0.0,0.0307658463716507
-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%2C1H3,1.29320466518402,11.1111106872559,16.7199764251709,,-0.0383247584104538,0.778225958347321,-0.00582101196050644,4.34911251068115,1.76454293727875,0.00149461149703711,27.9971122741699,-0.0138339251279831,1.0,784.02001953125,10.0,23.6647415161133,0.0,0.0,0.0,0.378179311752319,0.969088971614838,5.29611921310425,8.96037006378174,0.136147990822792,0.731359124183655,0.277777791023254,0.220315843820572,16.0852966308594,0.0,0.0798927396535873
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,3.20000004768372,5.77446889877319,9.22999954223633,-0.0895852074027061,0.294995725154877,0.00557419145479798,1.44000005722046,0.639999985694885,0.0,0.0,0.0,4.0,149.009994506836,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,0.0,0.0,0.168022021651268
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,2.0,5.0,6.13445711135864,32.5900001525879,0.00615544570609927,0.625977337360382,-0.012196091003716,2.25,4.0,-0.00618324382230639,2.66418385505676,0.0,0.0,101.019996643066,1.0,0.0,1.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0244477801024914
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,5.0,7.26891422271729,60.1599998474121,-0.026994975283742,0.668206810951233,-0.0670321434736252,2.25,4.0,0.0252034142613411,3.10693192481995,0.0,1.0,44.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.137647420167923
-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%29,0.400000005960464,14.0,16.6289024353027,65.2600021362305,-0.169192403554916,0.913398385047913,0.149410620331764,9.55102062225342,7.03999996185303,-0.123417653143406,18.0727481842041,0.0534450300037861,6.0,842.049987792969,0.0,17.3213233947754,2.0,4.0,1.0,0.0,0.402368932962418,0.0,4.72176742553711,0.0,0.0,0.117851130664349,0.0,2.0800838470459,1.41421353816986,0.207670852541924
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,9.09090900421143,14.0433835983276,80.3899993896484,-0.0101671973243356,0.588638544082642,-0.0268464889377356,3.59999990463257,2.21453285217285,0.00350089464336634,17.2107582092285,-0.0597781948745251,0.0,179.050003051758,6.0,10.3528184890747,0.0,0.0,0.0,0.0680413842201233,0.971404492855072,1.65096366405487,1.65096366405487,0.0240562614053488,0.175366476178169,0.333333343267441,0.0354054644703865,5.85380077362061,0.0,0.135392814874649
-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%2C1H3,2.41710042953491,14.9173555374146,23.4578647613525,68.2799987792969,-0.0666496306657791,0.733690202236176,0.0117470845580101,5.65289258956909,2.390625,-0.0187786258757114,43.649845123291,-0.213257566094398,0.0,581.049987792969,9.0,45.0296783447266,0.0,0.0,0.0,0.175925925374031,1.58440625667572,13.8563365936279,5.15518665313721,0.0642361119389534,0.422030478715897,0.627484321594238,0.12639494240284,15.9953508377075,0.0,0.309093177318573
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,13.4320983886719,25.3966674804688,94.5599975585938,-0.058704674243927,0.494865238666534,-0.00752085261046886,5.32544374465942,3.0625,0.00279146619141102,36.000617980957,-0.00862005166709423,0.0,628.049987792969,12.0,26.3286762237549,0.0,0.0,0.0,0.16666667163372,1.77670896053314,1.53261888027191,8.69190216064453,0.0555555559694767,0.25,0.622008442878723,0.0802477896213531,12.3619976043701,0.0,0.185845866799355
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,5.0,5.77446889877319,20.2299995422363,-0.0160443913191557,0.981486797332764,-0.0193052291870117,1.0,,0.0,0.0,0.0,0.0,176.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0706992447376251
-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%29,0.0,10.5155553817749,23.89111328125,,-0.137584418058395,0.614595472812653,-0.0876747146248817,4.24489784240723,2.34319519996643,0.171102777123451,24.183687210083,-0.111493550240993,0.0,259.079986572266,3.0,20.3844223022461,0.0,0.0,0.0,0.321975260972977,1.12200844287872,2.52506470680237,1.0,0.123244717717171,0.435857951641083,0.25,0.120738692581654,3.69772696495056,0.365148365497589,0.307073175907135
-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%29,4.29891729354858,19.7530860900879,36.1706161499023,68.5299987792969,-0.299468994140625,0.566083490848541,0.0724994912743568,8.34714031219482,4.13527965545654,-0.00458543980494142,49.3911361694336,-0.069588765501976,1.0,1425.06005859375,10.0,47.6015815734863,0.0,2.0,1.0,0.38864454627037,1.97197377681732,11.2252759933472,7.02961397171021,0.177121207118034,0.748911738395691,0.459564566612244,0.298699021339417,21.5080966949463,0.0,0.554041504859924
-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%2C1-2H3,3.48040437698364,13.4320983886719,17.7199764251709,52.0400009155273,-0.0147955995053053,0.719557583332062,0.000489473110064864,5.76000022888184,3.48444437980652,-0.00644512753933668,24.9971122741699,0.0137159964069724,1.0,1024.02001953125,8.0,16.3323707580566,0.0,1.0,0.0,0.136082768440247,1.35105729103088,4.50854015350342,7.25204372406006,0.0481125228106976,0.368390560150146,0.333333343267441,0.109910994768143,15.8385400772095,0.0,0.0351389832794666
-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%29,2.71982383728027,23.6586894989014,38.4766311645508,,-0.293794274330139,0.767956435680389,0.0812971889972687,11.0394811630249,7.57119989395142,-0.0776382759213448,49.3816108703613,0.0369256027042866,5.0,3032.080078125,7.0,41.2761383056641,1.0,1.0,0.0,0.293633610010147,2.81377935409546,3.83851146697998,8.37185859680176,0.0920459628105164,0.5838942527771,0.550863802433014,0.169249266386032,15.060097694397,0.0,0.532957494258881
-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%29,2.44948983192444,10.1730108261108,16.079963684082,,-0.0549320131540298,0.583987653255463,0.000202594863367267,3.78559994697571,1.6457142829895,-0.0541762560606003,25.3294811248779,0.0489830821752548,1.0,814.030029296875,5.0,21.7170867919922,0.0,3.0,0.0,0.350916475057602,1.10490465164185,7.79327058792114,4.28426074981689,0.163430035114288,0.691662490367889,0.247525274753571,0.286269396543503,10.8581981658936,0.0,0.134582966566086
-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%2C1-4H3,3.77033662796021,16.3718814849854,21.079963684082,30.3299999237061,-0.121314816176891,0.862822711467743,0.0172865353524685,7.31985712051392,4.25,0.0107605876401067,31.3294811248779,-0.00618466874584556,0.0,1384.03002929688,11.0,24.9971122741699,0.0,0.0,2.0,0.16666667163372,1.52578341960907,3.34162521362305,8.69190216064453,0.0555555559694767,0.19245009124279,0.52578341960907,0.0526229776442051,15.6241292953491,0.0,0.196440890431404
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,1.15470051765442,8.0,10.2689142227173,49.7400016784668,-0.0550663843750954,0.736330568790436,-0.0354104600846767,3.9375,5.0,0.0175745915621519,7.55002069473267,-0.0552095547318459,1.0,169.039993286133,1.0,6.38383531570435,1.0,0.0,1.0,0.0,0.696923434734344,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.198614105582237
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,5.4989185333252,8.10000038146973,10.3599882125854,26.0200004577637,-0.00826219841837883,0.470836490392685,0.00457697361707687,2.93877553939819,1.75,-0.00885003712028265,13.664740562439,0.00672930618748069,0.0,439.010009765625,3.0,7.16618537902832,0.0,0.0,0.0,0.0555555559694767,0.952529728412628,3.53277564048767,0.5,0.020833333954215,0.222222223877907,0.272165536880493,0.0745281279087067,5.11154460906982,0.0,0.0178787317126989
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,4.16666650772095,7.43995237350464,59.939998626709,-0.117957346141338,0.610322535037994,0.0580769814550877,1.63265311717987,0.979591846466064,-0.0119623141363263,2.52617335319519,0.0,1.0,114.040000915527,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.288675129413605,0.0,0.0,0.0220970865339041,0.0,0.0,0.0,0.5,0.0,0.143685355782509
-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%2C7H2,0.0,11.1111106872559,17.9089260101318,34.1399993896484,-0.0017831166042015,0.93446034193039,-0.0184863768517971,4.34911251068115,1.96604943275452,-0.00601186463609338,26.660737991333,0.00415763026103377,1.0,489.029998779297,8.0,20.660737991333,0.0,1.0,0.0,0.37359693646431,1.10549890995026,5.14592981338501,9.72837352752686,0.153896108269691,0.619346439838409,0.358304977416992,0.218667790293694,17.1613941192627,0.0,0.0602665618062019
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,5.0,35.8510131835938,0.0,-0.140445277094841,0.632967114448547,0.0526669770479202,1.0,,0.0,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.175556600093842
-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%29,1.15470051765442,14.0625,27.3771915435791,,-0.517523109912872,0.555700182914734,0.146850258111954,5.55765581130981,4.42361116409302,0.208081766963005,24.7582416534424,-0.295440196990967,2.0,489.100006103516,0.0,23.6017208099365,0.0,0.0,0.0,0.219821989536285,2.4018611907959,0.5,1.31037068367004,0.0621898733079433,0.322104275226593,0.287863373756409,0.0674257501959801,2.94168281555176,0.81649661064148,0.675445020198822
-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%2C1-3H3,2.57754731178284,14.4099721908569,19.079963684082,27.9599990844727,-0.0553979463875294,0.817265093326569,-0.0299194399267435,6.96320009231567,4.56599283218384,-0.00216462020762265,24.6618518829346,-0.0186564419418573,0.0,990.030029296875,11.0,18.3294811248779,2.0,0.0,1.0,0.16666667163372,1.1969233751297,1.48674774169922,7.7704873085022,0.0555555559694767,0.249296993017197,0.16666667163372,0.0650455802679062,11.0019655227661,0.365148365497589,0.149966642260551
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.5,11.0769233703613,16.8178520202637,68.2799987792969,0.00488941185176373,0.547506332397461,-0.00726375402882695,4.48148155212402,2.72108840942383,-0.00685753207653761,21.4876613616943,-0.0708917006850243,0.0,205.059997558594,5.0,18.0132789611816,,0.0,,0.0680413842201233,1.20511829853058,1.65096366405487,1.65096366405487,0.0240562614053488,0.146608799695969,0.398974478244781,0.0455728359520435,5.85380077362061,0.0,0.115718580782413
-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%2C1-3H3,2.07432460784912,15.0588235855103,19.6833953857422,72.7200012207031,-0.107393138110638,0.839939534664154,-0.064794696867466,6.25,5.01760005950928,0.0168394390493631,25.0442943572998,0.0889349058270454,2.0,1172.0400390625,4.0,21.0993919372559,0.0,1.0,0.0,0.0680413842201233,2.36539793014526,2.94168281555176,3.61939930915833,0.0240562614053488,0.155437618494034,0.235702261328697,0.0416575223207474,10.3251247406006,0.0,0.298204928636551
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,3.20000004768372,13.4872226715088,12.5299997329712,-0.0882729589939117,0.647429823875427,-0.055318146944046,1.0,0.639999985694885,0.0275864638388157,6.88372325897217,0.0,2.0,80.0199966430664,0.0,0.0,0.0,1.0,0.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.232009291648865
-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%29,0.0,77.353515625,106.711364746094,,-1.46926975250244,,-0.313572555780411,33.2376556396484,17.3600959777832,1.33364951610565,208.834686279297,-1.87802696228027,8.0,27334.279296875,1.0,244.418197631836,4.0,21.0,6.0,0.420313686132431,8.23192310333252,0.0,4.63965225219727,0.252492874860764,0.987238585948944,3.13955426216125,0.409390330314636,0.0,2.99563217163086,2.85620522499084
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,1.0,8.0,9.90892601013184,34.1399993896484,0.00702095637097955,0.605591475963593,-0.0229397993534803,3.9375,2.8125,-0.0154998060315847,9.660737991333,-0.00122026947792619,2.0,268.029998779297,0.0,6.32836771011353,0.0,3.0,0.0,0.0,0.5,0.0,0.5,0.0,0.0,0.16666667163372,0.0,2.0,0.0,0.0652778372168541
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,2.0,7.0,8.90892601013184,38.6599998474121,-0.0633709132671356,0.807543456554413,0.0365481041371822,4.16666650772095,6.0,-0.0186936315149069,5.16246128082275,-0.00326011050492525,1.0,183.029998779297,0.0,3.66446256637573,1.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0988028720021248
-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%2C1-2H3,1.10064244270325,16.3718814849854,22.2144203186035,51.0200004577637,-0.0492496341466904,0.859240472316742,-0.0547646768391132,8.44444465637207,5.05785131454468,-0.0683171004056931,29.4922218322754,-0.0550956577062607,3.0,1220.05004882812,9.0,22.6891918182373,2.0,0.0,1.0,0.16666667163372,1.03025674819946,0.793700516223907,10.7678203582764,0.0758903026580811,0.249296993017197,0.0833333358168602,0.0660036280751228,10.000599861145,0.80820620059967,0.241781741380692
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,7.63888883590698,12.5489377975464,26.2999992370605,-0.141916289925575,0.860635697841644,0.0529459789395332,3.1640625,1.60000002384186,-0.0294161457568407,15.6604595184326,-0.00431009288877249,2.0,290.019989013672,5.0,8.99627590179443,0.0,2.0,0.0,0.151374712586403,0.622008442878723,1.65096366405487,6.63197565078735,0.0532932952046394,0.282117545604706,0.0833333358168602,0.0708615332841873,8.44211196899414,0.0,0.244870468974113
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,10.0833330154419,51.3382377624512,20.2299995422363,-0.00179769203532487,0.395747035741806,-0.111216224730015,3.3950617313385,1.5625,-0.0553342513740063,77.8965454101562,-4.31625630881172e-06,0.0,37.060001373291,6.0,58.8057632446289,,0.0,,0.0370370373129845,1.15470051765442,9.1254653930664,0.0,0.015625,0.222222223877907,0.666666686534882,0.0955731347203255,0.0,0.0,0.226349651813507
-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,0.0,12.534722328186,20.0,0.0,0.0,0.859646201133728,0.0,4.75,1.82082641124725,0.0,40.0,0.0,0.0,916.0,12.0,35.0,0.0,0.0,0.0,0.307846754789352,1.16105437278748,13.0823335647583,17.6548461914062,0.111542902886868,0.675262272357941,0.372661560773849,0.208587795495987,31.8787746429443,0.0,0.0
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,4.32674884796143,9.09090900421143,24.7499504089355,83.2699966430664,-0.0814521536231041,0.54679000377655,0.0874128341674805,3.59999990463257,1.9753086566925,-0.0600733235478401,23.7292385101318,0.0164319053292274,0.0,419.049987792969,0.0,20.4489231109619,1.0,0.0,1.0,0.0555555559694767,0.896162390708923,1.5,0.0,0.129099443554878,0.205950379371643,0.19245009124279,0.445033371448517,0.0,1.0,0.105320245027542
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,3.86777687072754,8.10000038146973,10.0,0.0,-0.00237844698131084,0.641677379608154,-0.00438785087317228,3.40828394889832,2.28571438789368,0.001416519517079,11.0,0.00249123969115317,3.0,586.0,1.0,6.0,0.0,3.0,0.0,0.0833333358168602,0.788675129413605,1.31037068367004,3.30192732810974,0.0589255653321743,0.131445854902267,0.16666667163372,0.0883883461356163,7.06555128097534,0.0,0.00875798985362053
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,15.0,16.4944458007812,32.6699981689453,-0.0366798937320709,0.902346432209015,0.0339780114591122,12.0714282989502,11.928994178772,-0.0256960652768612,13.9965543746948,-0.00233474373817444,10.0,1390.03002929688,0.0,11.6644620895386,1.0,9.0,1.0,0.0,0.288675129413605,0.0,15.159595489502,0.0,0.0,0.0,0.0,0.0,1.0,0.0618683211505413
-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%29,3.74841165542603,23.6586894989014,47.3967666625977,166.960006713867,-0.224177345633507,0.766165435314178,-0.0077856439165771,8.859375,5.43751811981201,-0.146365493535995,66.1001434326172,0.0883002504706383,0.0,1397.10998535156,12.0,63.9806175231934,1.0,0.0,0.0,0.181443691253662,4.316565990448,10.6923065185547,4.83511972427368,0.0661547183990479,0.469878643751144,1.17462301254272,0.158829405903816,18.0072765350342,0.0,0.606836438179016
-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%2C1-4H3,6.38911533355713,21.7027339935303,32.7812728881836,105.669998168945,-0.484693378210068,0.845214009284973,-0.128749445080757,8.02469158172607,4.30221223831177,0.249525681138039,62.8465538024902,-0.158426403999329,5.0,2434.080078125,2.0,60.2984199523926,0.0,4.0,1.0,0.457630306482315,3.06601619720459,6.5189266204834,4.48785066604614,0.182282716035843,0.705784499645233,1.42416501045227,0.24728998541832,12.1310176849365,0.0,1.05591678619385
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.81649661064148,9.0,10.9089260101318,34.1399993896484,-0.00174343504477292,0.785702764987946,-0.00744068343192339,4.83950614929199,3.55555558204651,-0.0075646466575563,10.660737991333,-0.00805394724011421,2.0,289.029998779297,2.0,8.494553565979,0.0,2.0,0.0,0.0,0.5,0.0,1.65096366405487,0.0,0.0,0.16666667163372,0.0,2.38110160827637,0.0,0.0521444082260132
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,1.78549027442932,11.0769233703613,52.3382377624512,9.22999954223633,-0.0824853256344795,0.70567911863327,-0.122935317456722,4.02216053009033,1.77514791488647,-0.00238782679662108,79.8965454101562,0.0232048593461514,0.0,100.059997558594,6.0,66.7092361450195,0.0,0.0,0.0,0.0370370373129845,1.09833323955536,9.1254653930664,0.0,0.015625,0.211374327540398,0.601579308509827,0.0949643030762672,0.0,0.0,0.315867394208908
-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%2C1-6H2,0.0,20.0,288.296844482422,54.5699996948242,-0.584031879901886,0.93474692106247,0.415919959545135,10.6875,9.5625,-0.225339785218239,203.039840698242,-0.120746485888958,6.0,776.109985351562,0.0,100.779823303223,0.0,3.0,0.0,0.0,1.79280209541321,0.5,3.18856120109558,0.0,0.0,0.0,0.0,5.5027928352356,0.0,0.775110244750977
-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%29,1.15470051765442,8.10000038146973,17.9821853637695,85.75,-0.169594138860703,0.640210807323456,0.023172764107585,4.0,2.65088748931885,0.104608587920666,13.02907371521,-0.140871405601501,1.0,351.049987792969,0.0,8.66661834716797,1.0,1.0,0.0,0.201184466481209,0.492799282073975,0.5,0.200000002980232,0.216506347060204,0.142258897423744,0.0,0.104443646967411,1.70914804935455,0.0,0.235454559326172
-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%2C1-2H3,3.49827003479004,14.5833330154419,22.5489387512207,37.2999992370605,-0.0481378734111786,0.891867101192474,-0.05238301679492,4.74687719345093,1.92627823352814,0.00141182879451662,45.9925537109375,0.0124663915485144,8.0,2284.02001953125,2.0,35.328369140625,0.0,9.0,0.0,0.428855359554291,2.39445400238037,5.02609777450562,10.5026302337646,0.327493518590927,0.974374115467072,1.08504247665405,0.701946496963501,19.4902648925781,0.0,0.201166540384293
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,1.5,7.11111116409302,9.7199764251709,52.0400009155273,-0.00993948988616467,0.531940639019012,0.000478020549053326,2.72222232818604,1.70414197444916,-0.0151079334318638,10.8309259414673,0.0118729267269373,0.0,289.019989013672,5.0,4.69235849380493,0.0,0.0,0.0,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0518340393900871,5.85380077362061,0.0,0.0318416431546211
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,4.16666650772095,7.54893827438354,18.4599990844727,-0.181732878088951,0.394083887338638,-0.181732878088951,2.22222232818604,1.33333337306976,0.181732878088951,3.77446913719177,0.0,4.0,166.020004272461,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,3.30192732810974,0.0416666679084301,0.0,0.0,0.0,0.0,0.0,0.363465756177902
-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%29,1.19921183586121,13.4320983886719,19.6365013122559,32.5900001525879,-0.0950567200779915,0.879303455352783,0.00272941775619984,6.25,4.0,-0.00164225057233125,23.8280334472656,-0.00254982989281416,0.0,628.030029296875,10.0,19.4121551513672,1.0,0.0,0.0,0.16666667163372,1.23438096046448,2.66940569877625,9.90748405456543,0.0555555559694767,0.23848395049572,0.0833333358168602,0.0506993904709816,14.960919380188,0.0,0.194471120834351
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.5,8.10000038146973,11.4944448471069,32.6699981689453,-0.0287696048617363,0.861083626747131,0.0263822972774506,4.0,2.28571438789368,-0.0200254693627357,12.3289251327515,-0.00309283542446792,0.0,234.029998779297,6.0,8.16273975372314,1.0,0.0,1.0,0.102062076330185,0.402368932962418,0.0,6.08364343643188,0.0320750139653683,0.0589255653321743,0.117851130664349,0.0143443830311298,3.04182171821594,1.0,0.0515683069825172
-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%29,0.0,13.4320983886719,22.3122978210449,124.220001220703,-0.307927548885345,0.615985691547394,-0.0456277653574944,5.76000022888184,3.48444437980652,0.116700418293476,26.0607109069824,0.053083460777998,1.0,304.089996337891,3.0,20.3727874755859,2.0,0.0,1.0,0.411866188049316,1.39516818523407,1.55034387111664,2.10257887840271,0.0809129029512405,0.523541152477264,0.284517794847488,0.0591005310416222,5.89347696304321,1.33748066425323,0.577361583709717
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,6.50887584686279,23.8581314086914,50.9300003051758,-0.193208903074265,0.756511092185974,0.241666406393051,1.83673465251923,0.87791496515274,-0.274789959192276,30.0129337310791,0.111579388380051,3.0,515.049987792969,0.0,12.0,0.0,0.0,3.0,0.70710676908493,1.02923774719238,0.0,4.94815444946289,1.13841998577118,2.00969266891479,0.644337594509125,3.33132171630859,0.0,0.0,0.229506134986877
-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%29,1.34123075008392,13.4320983886719,27.6655807495117,145.570007324219,-0.198841705918312,0.971990525722504,-0.0529475137591362,5.76000022888184,3.48444437980652,0.153337508440018,30.351749420166,-0.142097905278206,0.0,353.089996337891,3.0,31.4964447021484,2.0,0.0,0.0,0.287457466125488,1.44570577144623,3.38654565811157,1.0,0.0902296081185341,0.464041620492935,0.25,0.106034249067307,3.71151256561279,0.504717230796814,0.401251345872879
-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%2C17H2,0.0,15.3900003433228,20.9089260101318,52.3199996948242,-0.192517504096031,0.827004849910736,0.101118817925453,8.32320022583008,5.11999988555908,-0.101462237536907,26.4911079406738,0.0606726258993149,1.0,883.030029296875,12.0,22.2656688690186,0.0,0.0,0.0,0.185395404696465,0.811611413955688,2.19251728057861,15.8097629547119,0.0598527938127518,0.203614637255669,0.19245009124279,0.0484449155628681,12.5101585388184,0.0,0.295175641775131
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.81649661064148,9.09090900421143,13.6833953857422,43.3699989318848,-0.0755610838532448,0.82075822353363,-0.0506919026374817,4.13265323638916,2.21453285217285,-0.027259599417448,16.8783874511719,0.091019794344902,0.0,214.039993286133,6.0,14.5417680740356,0.0,0.0,0.0,0.0833333358168602,0.636082768440247,1.0,3.96540641784668,0.0277777779847383,0.107038088142872,0.20412415266037,0.0237628296017647,4.29827976226807,0.0,0.21725906431675
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.63245552778244,9.09090900421143,13.9964895248413,32.6699981689453,-0.0475583486258984,0.816325902938843,0.0221574641764164,4.13265323638916,2.5,-0.023359015583992,15.4924955368042,-0.023189190775156,0.0,214.039993286133,6.0,9.7445249557495,1.0,0.0,1.0,0.0833333358168602,0.6910440325737,0.333333343267441,3.30192732810974,0.0277777779847383,0.131445854902267,0.117851130664349,0.0229216124862432,5.65685415267944,1.0,0.115254864096642
-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%29,0.0,45.5253982543945,93.5135040283203,385.959991455078,-0.46342945098877,0.928615927696228,0.0164154507219791,17.40234375,10.3834991455078,-0.176460549235344,136.310974121094,-0.164927661418915,0.0,4145.240234375,26.0,149.746063232422,2.0,0.0,0.0,0.368499606847763,8.41408634185791,22.3068714141846,14.0841579437256,0.133306607604027,0.840221405029297,2.30637145042419,0.261664479970932,38.9521408081055,0.0,1.23233139514923
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,4.0,10.847728729248,88.6699981689453,-0.043231438845396,0.850706696510315,0.0112932361662388,1.33333337306976,,0.0,0.0,0.0,0.0,37.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0638763979077339
-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%29,11.9409484863281,31.5918369293213,91.9303741455078,,-0.656767308712006,0.799515843391418,0.185972929000854,11.3126106262207,4.74542760848999,0.133059337735176,121.302955627441,-0.373438566923141,4.0,5590.10986328125,7.0,128.101608276367,1.0,6.0,2.0,0.824619114398956,4.4553074836731,21.7924346923828,7.6308388710022,0.379350036382675,1.92423570156097,1.82215714454651,0.698858499526978,28.9527835845947,1.01408660411835,0.999346673488617
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.0,9.55102062225342,22.1711368560791,100.089996337891,-0.1414924710989,0.906242251396179,-0.0745581761002541,4.02216053009033,2.08333325386047,0.140568628907204,19.2670211791992,-0.0615615732967854,2.0,328.059997558594,3.0,19.3852005004883,0.0,1.0,0.0,0.219416096806526,0.833333313465118,1.65096366405487,2.14426136016846,0.0778684094548225,0.389442652463913,0.25,0.0824442580342293,5.8319354057312,0.200000002980232,0.292477875947952
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0,7.11111116409302,12.4033708572388,82.3300018310547,-0.219208955764771,0.525672793388367,0.187467262148857,2.72222232818604,1.4693877696991,-0.225979670882225,12.2935647964478,0.0636641085147858,1.0,72.0599975585938,0.0,7.98796224594116,2.0,0.0,1.0,0.260491460561752,0.6910440325737,0.5,0.0,0.0460565350949764,0.300349175930023,0.117851130664349,0.0264359842985868,1.41421353816986,1.41421353816986,0.343413174152374
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,8.10000038146973,11.4944448471069,32.6699981689453,-0.0322740711271763,0.399571418762207,0.0289620198309422,4.76033067703247,3.11111116409302,-0.0211227033287287,13.3289251327515,-0.00434265425428748,7.0,486.029998779297,0.0,9.16273975372314,1.0,5.0,1.0,0.0,0.20412415266037,0.0,10.324803352356,0.0,0.0,0.0,0.0,0.0,1.0,0.0583857260644436
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,6.0,12.0081768035889,0.0,-0.154796242713928,0.503897547721863,-0.161664739251137,1.63265311717987,5.33333349227905,0.112854935228825,7.50613260269165,0.0,1.0,19.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.407212108373642
-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%2C1-2H3,2.15939807891846,15.3900003433228,20.9089260101318,44.4799995422363,-0.174412310123444,0.847118139266968,0.00921253487467766,7.69526624679565,4.5,-0.00545046851038933,27.9928302764893,-0.0432386286556721,0.0,1027.03002929688,12.0,21.4945526123047,0.0,0.0,0.0,0.151374712586403,1.03025674819946,2.779865026474,10.7442169189453,0.0518340393900871,0.286596477031708,0.0833333358168602,0.0656057596206665,15.9827899932861,0.0,0.316135227680206
-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%2C1H3,2.41710042953491,13.0050001144409,19.9089260101318,60.1599998474121,-0.0760945007205009,0.849451959133148,0.00300748273730278,4.83555555343628,1.98347103595734,-0.0419346615672112,38.321475982666,-0.118898771703243,0.0,655.030029296875,9.0,34.3729400634766,0.0,0.0,0.0,0.175925925374031,1.33241188526154,13.8563365936279,5.15518665313721,0.0642361119389534,0.445511013269424,0.601001560688019,0.129106134176254,15.9953508377075,0.0,0.26698899269104
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0,10.5155553817749,29.4255065917969,0.0,-0.0164571460336447,0.726386487483978,-0.0081827798858285,4.67999982833862,2.75,-2.13390758290188e-05,25.8069496154785,0.00299776485189795,0.0,347.019989013672,10.0,21.8069496154785,0.0,0.0,0.0,0.16666667163372,0.910683631896973,2.52506470680237,9.63434886932373,0.0555555559694767,0.262891709804535,0.0833333358168602,0.0907718539237976,13.6529321670532,0.0,0.0506796278059483
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,1.44224953651428,8.0,9.13445663452148,20.3099994659424,-0.119906604290009,0.788647055625916,0.0476569049060345,3.9375,2.8125,-0.0183780789375305,8.66418361663818,-0.00692140683531761,2.0,344.019989013672,0.0,5.66418409347534,0.0,0.0,1.0,0.0,0.5,0.0,0.5,0.0,0.0,0.16666667163372,0.0,1.0,0.0,0.195098370313644
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,5.0,6.54893827438354,37.2999992370605,-0.0672179237008095,0.699970722198486,0.00201055174693465,4.0,4.0,-0.0898998230695724,2.66418385505676,0.0534497611224651,0.0,44.0200004577637,1.0,1.77446901798248,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.203314870595932
-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%2C6H2,0.0,9.55102062225342,14.8544330596924,45.560001373291,-0.0739396959543228,0.795017421245575,0.0434379726648331,4.48148155212402,2.08333325386047,-0.054858572781086,17.8274803161621,0.0428104661405087,3.0,469.040008544922,2.0,16.0210056304932,1.0,3.0,1.0,0.253436774015427,0.469416111707687,1.0,7.57547664642334,0.111313574016094,0.286596477031708,0.136082768440247,0.10412809252739,6.88320255279541,1.0,0.138038620352745
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.5,10.0,14.1233472824097,102.690002441406,-0.0916610360145569,0.658083200454712,0.103301033377647,4.76033067703247,4.48000001907349,-0.145895257592201,13.1006908416748,0.080022431910038,0.0,106.080001831055,0.0,11.8469696044922,1.0,0.0,1.0,0.0,0.879652798175812,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,2.37841415405273,0.157858401536942
-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%29,0.0,9.2421875,15.4399518966675,53.7000007629395,-0.166599407792091,0.632970452308655,0.0858691334724426,3.53875231742859,1.546875,-0.0481136068701744,23.1880264282227,0.00713324500247836,6.0,974.039978027344,0.0,16.3570995330811,0.0,6.0,1.0,0.37359693646431,0.894173979759216,2.80396580696106,5.41658639907837,0.219020053744316,0.648104131221771,0.191638320684433,0.315344512462616,8.9062271118164,1.0,0.229221642017365
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,6.125,16.0727424621582,26.0200004577637,-0.0123502882197499,0.606096148490906,-0.00201437715440989,2.51999998092651,1.79999995231628,-0.0010634494246915,11.2358455657959,-0.0180799681693316,0.0,140.020004272461,6.0,4.11792278289795,,0.0,,0.0833333358168602,0.577350258827209,0.333333343267441,3.30192732810974,0.0277777779847383,0.16666667163372,0.0,0.0475345477461815,5.65685415267944,0.0,0.0410009883344173
-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%2C1-3H3,2.81658959388733,22.6800003051758,29.1344566345215,12.4700002670288,-0.140002518892288,0.958120465278625,-0.0517990402877331,12.0,6.76000022888184,0.134300261735916,42.2176513671875,-0.0798024237155914,3.0,2725.02001953125,15.0,44.1624603271484,0.0,1.0,1.0,0.287457466125488,1.35956633090973,6.53404712677002,28.786205291748,0.0919278040528297,0.22488921880722,0.224513411521912,0.0573041327297688,29.4478054046631,0.0,0.246040821075439
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0,10.0833330154419,15.4578638076782,71.4400024414062,-0.106612525880337,0.726398885250092,0.00391872506588697,4.296875,2.77777767181396,0.0082709826529026,17.989107131958,0.0267272628843784,0.0,157.050003051758,5.0,12.8229207992554,0.0,0.0,0.0,0.0833333358168602,1.0,1.31037068367004,3.30192732810974,0.0277777779847383,0.096225045621395,0.333333343267441,0.0263114888221025,7.06555128097534,0.0,0.253664493560791
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.5,5.0,6.13445711135864,44.0800018310547,-0.054764349013567,0.63344931602478,0.00663221720606089,2.25,4.0,-0.00116690469440073,2.49827718734741,0.0,0.0,61.0200004577637,1.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0985980704426765
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,1.0,7.11111116409302,10.4944448471069,32.6699981689453,-0.0289624854922295,0.526622474193573,0.0252738296985626,3.23966932296753,1.70414197444916,-0.0169413592666388,11.3289251327515,-0.00701768137514591,4.0,369.029998779297,0.0,6.16246128082275,1.0,4.0,1.0,0.0833333358168602,0.402368932962418,0.0,3.96540641784668,0.0645497217774391,0.142258897423744,0.117851130664349,0.0934172347187996,2.14913988113403,1.0,0.0560911558568478
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,5.0,5.77446889877319,17.0699996948242,-0.0584019608795643,0.717680096626282,-0.0156823098659515,4.0,4.0,0.0135728493332863,2.33209204673767,-0.00878595560789108,0.0,80.0100021362305,2.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.138594746589661
-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%29,0.791184723377228,15.8790168762207,23.5744094848633,,-0.272665917873383,0.738762736320496,0.121181190013885,7.51300716400146,3.50459718704224,-0.0286766160279512,35.0462913513184,-0.144483238458633,4.0,1696.06005859375,5.0,35.5445671081543,0.0,2.0,1.0,0.283505767583847,0.946699976921082,5.45069169998169,9.47962951660156,0.102765679359436,0.469534516334534,0.330933094024658,0.146612524986267,13.6788063049316,1.88988161087036,0.397951990365982
-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%2C1-2H3,0.730296730995178,14.4099721908569,25.2077178955078,,-0.186852395534515,0.904588341712952,0.0463999025523663,7.55555534362793,4.89795923233032,0.0686743706464767,23.4705638885498,-0.135964602231979,3.0,1138.0400390625,6.0,24.8352375030518,0.0,0.0,2.0,0.20412415266037,0.945705771446228,0.333333343267441,12.4890584945679,0.108178533613682,0.117851130664349,0.0833333358168602,0.04837891086936,7.41553068161011,0.63245552778244,0.261262387037277
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,9.0,13.1309461593628,76.75,-0.13503660261631,0.729268014431,0.0543853454291821,4.83950614929199,3.55555558204651,-0.0157875139266253,12.0867547988892,-0.126832947134972,2.0,124.059997558594,0.0,10.5847434997559,1.0,0.0,1.0,0.0,0.5,0.0,1.0,0.0,0.0,0.16666667163372,0.0,0.81649661064148,1.0,0.266876935958862
-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,0.0,15.3900003433228,57.5637664794922,0.0,-0.0869998782873154,0.674894511699677,-0.0154476864263415,6.18549346923828,3.98615908622742,0.012772997841239,47.5173721313477,0.0449863858520985,0.0,499.049987792969,10.0,55.3243217468262,0.0,0.0,0.0,0.16666667163372,2.37293410301208,3.34162521362305,8.69190216064453,0.0555555559694767,0.262891709804535,0.38490018248558,0.095069095492363,15.6241292953491,0.0,0.181655734777451
-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%29,0.0,15.3900003433228,23.5378284454346,,-0.441086739301682,0.789045810699463,-0.143017560243607,7.13580226898193,5.11999988555908,0.321773022413254,28.5945777893066,0.0094056436792016,7.0,954.080017089844,0.0,25.8980331420898,2.0,1.0,2.0,0.136082768440247,1.56294882297516,1.19055080413818,7.38071346282959,0.0500000007450581,0.368390560150146,0.0,0.0781284347176552,7.64750289916992,0.872871577739716,0.753251075744629
-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%2C1-2H3,1.0433896780014,15.0588235855103,26.9456043243408,84.4199981689453,-0.219436481595039,0.684820175170898,0.107933767139912,6.80529308319092,5.01760005950928,-0.00254242424853146,31.0499267578125,-0.132783845067024,2.0,689.070007324219,5.0,24.6576347351074,1.0,0.0,1.0,0.0833333358168602,1.77216470241547,0.333333343267441,5.03405094146729,0.0277777779847383,0.125,0.348461717367172,0.0518641658127308,5.67068290710449,1.0,0.343363165855408
-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%29,4.14073944091797,23.6586894989014,47.3967666625977,166.960006713867,-0.255143344402313,0.917129874229431,-0.0102330073714256,8.859375,5.25777769088745,0.0686078891158104,68.0492248535156,-0.16289696097374,0.0,1397.10998535156,12.0,68.7629470825195,1.0,0.0,0.0,0.184249803423882,4.23710632324219,10.5928373336792,5.14318466186523,0.0666533038020134,0.438664078712463,1.18675184249878,0.149838209152222,16.8899765014648,0.0,0.590812921524048
-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%2C1-6H3,13.6887922286987,33.8842163085938,51.6901969909668,0.0,-0.841692209243774,0.92593652009964,0.0111943371593952,14.6319446563721,6.43681001663208,0.250449061393738,97.4848098754883,-0.383525460958481,5.0,6389.10986328125,10.0,100.837020874023,0.0,7.0,1.0,0.492096543312073,2.90588569641113,28.4149227142334,8.723801612854,0.277948379516602,1.11555051803589,0.862055361270905,0.577194035053253,35.1200637817383,0.333333343267441,1.4899822473526
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,9.55102062225342,15.2689142227173,58.7099990844727,-0.0293789822608232,0.84527325630188,-0.048154354095459,4.02216053009033,1.91999995708466,-0.031903263181448,21.5192813873291,0.0678850933909416,0.0,244.039993286133,7.0,18.100040435791,0.0,0.0,0.0,0.151374712586403,0.772165536880493,2.38110160827637,6.28816270828247,0.0455728359520435,0.24254684150219,0.259679704904556,0.0585863515734673,8.30252838134766,0.333333343267441,0.142294719815254
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,3.22147059440613,14.0625,20.4833354949951,100.230003356934,-0.250089645385742,0.817294836044312,0.109493851661682,6.07438039779663,3.02972650527954,-0.0859729424118996,29.5089302062988,0.0367477238178253,1.0,660.090026855469,0.0,29.5326690673828,2.0,1.0,3.0,0.207336157560349,1.14675068855286,2.38110160827637,0.0,0.102627165615559,0.325655966997147,0.420386165380478,0.118362203240395,1.31037068367004,3.39886260032654,0.419948488473892
-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%29,1.63417851924896,13.0050001144409,19.9089260101318,49.6599998474121,-0.113865196704865,0.840208649635315,0.00148114003241062,5.17479181289673,2.40000009536743,0.000485346652567387,30.9928302764893,-0.0565390512347221,0.0,655.030029296875,9.0,27.3249225616455,1.0,0.0,0.0,0.396968424320221,1.34915363788605,8.90736103057861,7.31527996063232,0.136760577559471,0.71921294927597,0.323801517486572,0.194826200604439,17.4995098114014,0.0,0.255344897508621
-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%29,2.29208898544312,19.3263893127441,32.9456062316895,107.699996948242,-0.197988972067833,0.496317356824875,0.0268295016139746,8.39273357391357,5.5,0.00239838822744787,44.6648025512695,-0.0291982628405094,0.0,1094.06994628906,12.0,39.6570434570312,2.0,0.0,0.0,0.16666667163372,2.42410349845886,3.07406187057495,8.69190216064453,0.0555555559694767,0.201184466481209,0.622008442878723,0.0730179771780968,14.4929752349854,0.0,0.417150765657425
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,18.0,19.4944458007812,32.6699981689453,-0.0366798937320709,0.732941329479218,0.0339780114591122,15.0588235855103,15.0,-0.0256960652768612,16.9965553283691,-0.00233474373817444,13.0,2095.03002929688,0.0,14.6644620895386,1.0,12.0,1.0,0.0,0.288675129413605,0.0,21.215217590332,0.0,0.0,0.0,0.0,0.0,1.0,0.0618683211505413
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,9.0,12.4033708572388,96.9800033569336,-0.131692856550217,0.612038195133209,0.0570121109485626,4.83950614929199,3.55555558204651,-0.0194794684648514,11.7955665588379,-0.117917880415916,2.0,153.059997558594,0.0,10.0438623428345,1.0,0.0,1.0,0.0,0.5,0.0,1.0,0.0,0.0,0.16666667163372,0.0,0.81649661064148,1.0,0.255220711231232
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,5.14285707473755,7.0,0.0,-0.000488055811729282,0.517741560935974,-0.000225165713345632,2.34375,1.5,-1.5397899915115e-05,5.0,-4.88075784232933e-07,0.0,183.0,5.0,1.0,,0.0,,0.102062076330185,0.288675129413605,0.0,6.08364343643188,0.0320750139653683,0.102062076330185,0.0,0.0320750139653683,3.04182171821594,0.0,0.00145821506157517
-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%2C1-4H3,6.37799167633057,22.2908096313477,31.0068016052246,93.1399993896484,-0.450433939695358,0.88938957452774,0.0119366915896535,9.46745586395264,5.51770114898682,0.0978848561644554,57.9655265808105,-0.145314767956734,5.0,2266.07006835938,3.0,56.3021469116211,0.0,3.0,1.0,0.0,2.53575944900513,7.17539262771606,5.49202013015747,0.0,0.0,1.18995404243469,0.0,14.7560434341431,0.0,0.870891332626343
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,5.0,6.49444532394409,29.4300003051758,-0.0210136231034994,0.643978536128998,-0.0511213056743145,2.25,4.0,0.00920144189149141,2.33209204673767,0.0,0.0,80.0299987792969,0.0,0.0,1.0,0.0,0.0,,,0.0,0.0,,,,,0.0,1.0,0.125866964459419
-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%29,0.0,17.0526313781738,36.3344345092773,40.5400009155273,-0.168569728732109,0.830199539661407,-0.0904469639062881,9.83364868164062,6.81656789779663,0.125722497701645,28.8810997009277,-0.0274673625826836,7.0,1102.05004882812,5.0,30.6373195648193,0.0,3.0,1.0,0.0833333358168602,0.945705771446228,0.685006737709045,15.6577882766724,0.0277777779847383,0.107038088142872,0.0833333358168602,0.0320644564926624,10.6466913223267,0.0,0.373131155967712
-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%29,0.970983564853668,12.4567470550537,25.1166439056396,106.389999389648,-0.187744572758675,0.953749358654022,0.168596476316452,5.55765581130981,3.02972650527954,-0.151890367269516,29.4144744873047,0.0579595826566219,0.0,436.070007324219,4.0,25.2457790374756,2.0,0.0,1.0,0.287457466125488,1.00886201858521,2.67269611358643,3.96540641784668,0.137453347444534,0.397697448730469,0.25,0.165573254227638,5.61932992935181,1.5,0.232532426714897
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.5,5.14285707473755,13.847728729248,56.6199989318848,-0.149864181876183,0.648057460784912,0.0878226011991501,1.85185182094574,0.959999978542328,-0.0210218951106071,10.1755409240723,0.0,2.0,247.029998779297,0.0,0.0,0.0,0.0,1.0,0.235702261328697,0.471404522657394,0.0,1.0,0.151152268052101,0.117851130664349,0.16666667163372,0.0866025388240814,1.0,0.5,0.166126951575279
-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%29,1.01626551151276,11.484375,16.9089260101318,41.8199996948242,-0.258491635322571,0.699252307415009,0.199997544288635,5.36507940292358,2.76543211936951,-0.0879223123192787,23.1587371826172,0.00060497474623844,0.0,519.030029296875,8.0,18.9928302764893,1.0,0.0,0.0,0.151374712586403,0.75809121131897,3.14734530448914,8.73702907562256,0.0518340393900871,0.251375645399094,0.136082768440247,0.0675251036882401,11.1401453018188,0.0,0.27905410528183
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,6.69421482086182,12.3234071731567,38.689998626709,-0.242228090763092,0.73182600736618,0.0846905708312988,2.55999994277954,1.24099719524384,-0.0559304244816303,12.9925518035889,0.0349875167012215,1.0,199.029998779297,6.0,7.77074480056763,0.0,0.0,0.0,0.234708055853844,0.622008442878723,1.65096366405487,2.44948983192444,0.0580769516527653,0.330230087041855,0.0833333358168602,0.058547168970108,6.89817905426025,0.0,0.358482718467712
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,5.14285707473755,14.7127532958984,0.0,-0.00822960771620274,0.436286270618439,-0.0041178073734045,2.34375,1.5,-0.000310150673612952,8.90347480773926,-1.23409672596608e-05,0.0,102.01000213623,6.0,2.95173740386963,,0.0,,0.102062076330185,0.288675129413605,0.0,6.08364343643188,0.0320750139653683,0.102062076330185,0.0,0.0363696478307247,3.04182171821594,0.0,0.0253398139029741
-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%29,0.0,16.3718814849854,41.2631645202637,220.399993896484,-0.288302630186081,0.588171660900116,0.0832501947879791,8.44444465637207,5.731529712677,0.00632217526435852,36.5402870178223,0.0171732269227505,4.0,1469.10998535156,0.0,36.0811233520508,0.0,1.0,0.0,0.367851138114929,1.21886551380157,2.12515473365784,2.40685200691223,0.284187465906143,0.308222562074661,0.117851130664349,0.277662605047226,5.34212827682495,0.0,0.400347799062729
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.365148365497589,10.0,18.036678314209,88.620002746582,-0.100243918597698,0.784647762775421,-0.0597582273185253,5.76000022888184,5.53086423873901,0.0223692487925291,12.6070861816406,-0.0409503616392612,3.0,394.040008544922,0.0,10.4474334716797,0.0,2.0,0.0,0.0,0.569035589694977,1.0,1.65096366405487,0.0,0.0,0.235702261328697,0.0,2.40685200691223,0.0,0.267620921134949
-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%29,0.0,41.6288070678711,72.9166793823242,294.459991455078,-0.212200790643692,0.945736169815063,-0.092287115752697,18.0697269439697,10.5024003982544,-0.193650022149086,112.312637329102,-0.0661605224013329,0.0,4404.18017578125,30.0,117.219635009766,5.0,0.0,0.0,0.427491962909698,5.53934621810913,18.88157081604,19.4880809783936,0.147771224379539,0.787201344966888,1.34550678730011,0.211281001567841,39.8838005065918,0.0,0.799734055995941
-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%29,0.854574024677277,20.7270412445068,29.3488788604736,72.3600006103516,-0.313222765922546,0.803520321846008,0.0247021354734898,11.1111106872559,6.84297513961792,-0.06329395622015,37.1250495910645,0.0447469837963581,10.0,2831.07006835938,5.0,31.1003189086914,1.0,4.0,2.0,0.417703211307526,1.21886551380157,1.20342600345612,19.8612461090088,0.176365107297897,0.490369111299515,0.117851130664349,0.154757931828499,11.4403142929077,1.4633172750473,0.561092436313629
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,11.484375,29.5244197845459,82.3300018310547,-0.282930165529251,0.579268276691437,-0.218888372182846,5.91499996185303,3.5,0.335050463676453,31.5990962982178,-0.121891334652901,8.0,814.059997558594,0.0,27.5719432830811,0.0,0.0,2.0,0.20412415266037,0.606493055820465,0.0,7.8177809715271,0.0912870913743973,0.131094351410866,0.117851130664349,0.0787234753370285,2.74635624885559,0.0,0.516918659210205
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,2.38110160827637,5.0,5.0,0.0,-0.000482969044242054,0.597601294517517,-0.000239547895034775,2.25,4.0,-7.99172357801581e-06,2.0,0.0,0.0,124.0,1.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.00146101729478687
-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%2C1-3H3,4.92707490921021,17.8111991882324,28.0068016052246,96.3000030517578,-0.375443369150162,0.771810114383698,-0.013576808385551,6.06374979019165,2.80612254142761,-0.0446508452296257,55.6848983764648,-0.0186759848147631,4.0,1798.06994628906,1.0,53.1272735595703,0.0,3.0,1.0,0.383276641368866,2.87230467796326,5.68821859359741,4.13085174560547,0.225366085767746,0.594116032123566,2.18678307533264,0.301487296819687,9.94646644592285,0.0,0.828177630901337
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,5.42161178588867,8.10000038146973,10.3599882125854,26.0200004577637,-0.00777870789170265,0.509430050849915,-0.00169519090559334,2.93877553939819,1.75,0.000671955232974142,13.498556137085,0.0014538960531354,0.0,439.010009765625,3.0,6.33237028121948,0.0,0.0,0.0,0.0555555559694767,0.942809045314789,3.30192732810974,0.333333343267441,0.020833333954215,0.222222223877907,0.333333343267441,0.0745281279087067,5.65685415267944,0.0,0.0189050417393446
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,1.15470051765442,6.0,7.54893827438354,26.2999992370605,-0.149724051356316,0.983563959598541,0.0409824810922146,3.20000004768372,5.33333349227905,-0.0115832202136517,3.33209204673767,-0.00462126126512885,0.0,91.0199966430664,0.0,2.33209204673767,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.249892115592957
-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%29,0.0,13.0,18.0068016052246,115.139999389648,-0.352232396602631,0.758642256259918,-0.24138905107975,6.45333337783813,8.33333301544189,0.63241720199585,15.3207960128784,-0.122904643416405,3.0,285.070007324219,0.0,18.9851036071777,0.0,0.0,1.0,0.0,1.42886900901794,0.75,1.5,0.0,0.0,0.0,0.0,4.32674884796143,0.0,0.722767889499664
-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%29,1.74706780910492,10.1730108261108,16.4399528503418,53.7000007629395,-0.166849657893181,0.83293479681015,0.0874186158180237,3.78559994697571,1.6457142829895,-0.0502743944525719,26.5203971862793,0.00845868326723576,5.0,1159.0400390625,0.0,19.3570995330811,0.0,5.0,1.0,0.348110347986221,1.09929239749908,4.32963848114014,3.50243234634399,0.20159113407135,0.713029801845551,0.275377541780472,0.365496009588242,9.28120708465576,1.0,0.229020684957504
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,10.0,16.0005779266357,32.6699981689453,-0.170959129929543,0.601679384708405,-0.0284761376678944,4.0,5.53086423873901,0.0863198786973953,12.530517578125,-0.113425940275192,2.0,166.059997558594,0.0,13.9435024261475,1.0,0.0,1.0,0.0,1.76478433609009,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.343220502138138
-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%29,0.942809045314789,11.0,14.0433835983276,73.129997253418,-0.144698187708855,0.826529085636139,-0.0191472489386797,5.625,7.90123462677002,0.0491924658417702,10.8821125030518,-0.226598292589188,2.0,374.049987792969,0.0,10.9928302764893,1.0,2.0,1.0,0.0,1.10517168045044,0.333333343267441,1.0,0.0,0.0,0.0,0.0,2.82842707633972,1.0,0.359595775604248
-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%29,0.0,19.0476188659668,28.4405288696289,107.589996337891,-0.349193751811981,0.540166974067688,0.0281930826604366,9.20918369293213,9.58579921722412,0.115501619875431,25.7217102050781,-0.260361552238464,7.0,1180.09997558594,0.0,25.2930908203125,1.0,4.0,1.0,0.16666667163372,2.66583180427551,0.598408460617065,6.35985279083252,0.0645284727215767,0.165963649749756,0.0,0.0581285208463669,5.5662636756897,1.21644043922424,0.617892742156982
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,8.10000038146973,33.9127311706543,20.2299995422363,-0.0175785459578037,0.565333485603333,-0.0557856149971485,2.93877553939819,1.75,-0.0263081453740597,31.2385787963867,0.000335392367560416,0.0,79.0400009155273,6.0,36.3255653381348,,0.0,,0.0555555559694767,0.952529728412628,3.53277564048767,0.5,0.020833333954215,0.222222223877907,0.272165536880493,0.0801852867007256,5.11154460906982,0.0,0.150273352861404
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,3.20000004768372,6.54893827438354,26.2999992370605,-0.147235631942749,0.536478757858276,0.0507485680282116,1.0,0.444444447755814,-0.0431030578911304,1.33209192752838,0.0,2.0,61.0200004577637,0.0,0.0,0.0,1.0,0.0,0.0,0.288675129413605,0.0,1.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.279180258512497
-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%29,2.14426136016846,10.1730108261108,16.079963684082,,-0.0837952494621277,0.846901714801788,0.0525456219911575,3.78559994697571,1.6457142829895,-0.041881013661623,25.8280372619629,0.0148289557546377,1.0,814.030029296875,5.0,18.1909141540527,0.0,1.0,0.0,0.361111104488373,1.07690334320068,7.24288654327393,4.50879764556885,0.160207107663155,0.667927622795105,0.358304977416992,0.256880134344101,10.8201303482056,0.0,0.128570348024368
-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%29,3.40380263328552,13.9591836929321,21.6289024353027,77.5400009155273,-0.12129382789135,0.90923273563385,-0.0056201908737421,5.080078125,2.49215793609619,0.0194474253803492,35.7095947265625,-0.00104729842860252,0.0,814.049987792969,7.0,23.8272018432617,1.0,0.0,0.0,0.451723903417587,2.02133393287659,4.84204006195068,3.76916909217834,0.14139948785305,0.84148120880127,0.836019217967987,0.20923838019371,11.6942844390869,0.0,0.263081818819046
-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%2C1-2H3,3.99719643592834,19.3222351074219,29.8723449707031,94.8300018310547,-0.116196513175964,0.83164131641388,-0.193211480975151,6.25,2.48601984977722,0.0700110420584679,64.8661346435547,0.0207771603018045,6.0,2599.05004882812,5.0,60.4200325012207,0.0,6.0,0.0,0.42502373456955,3.17036509513855,6.86643552780151,9.15236949920654,0.33823236823082,1.11664521694183,1.78144609928131,0.772049725055695,20.1967220306396,0.0,0.522666752338409
-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%29,0.0,13.9591836929321,28.5311241149902,118.680000305176,-0.155013367533684,0.952752768993378,0.0737217962741852,5.78000020980835,2.88000011444092,-0.0291728228330612,41.4958534240723,-0.0663832873106003,1.0,499.070007324219,7.0,32.5471611022949,0.0,1.0,0.0,0.274971663951874,1.3717850446701,6.07259321212769,4.70643424987793,0.148484319448471,0.544827580451965,0.414266437292099,0.181132480502129,11.3806419372559,0.400000005960464,0.281095534563065
-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%2C7-10H2,0.0,17.4156379699707,33.89111328125,112.309997558594,-0.262556284666061,0.804021954536438,-0.0298000331968069,7.70914125442505,3.75887584686279,0.108117580413818,50.8839721679688,-0.129957720637321,5.0,1212.07995605469,7.0,43.5204277038574,0.0,1.0,1.0,0.377033710479736,1.43883216381073,6.07259321212769,10.957688331604,0.182595908641815,0.580272614955902,0.441638320684433,0.181140303611755,16.6691360473633,1.06365919113159,0.477977275848389
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,5.0,6.90892601013184,63.3199996948242,-0.089219331741333,0.468703866004944,-0.0849447548389435,2.25,4.0,0.049066536128521,3.10693192481995,0.0,1.0,61.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.25019508600235
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,2.14913988113403,8.10000038146973,12.6289024353027,63.6399993896484,-0.136895745992661,0.815289437770844,-0.0305178519338369,2.93877553939819,1.55017304420471,0.0779091194272041,14.62965965271,-0.0146015724167228,0.0,234.050003051758,0.0,9.60148525238037,0.0,0.0,0.0,0.248005643486977,0.897568464279175,0.5,0.0,0.0706449747085571,0.318447262048721,0.350732952356339,0.0652283281087875,1.41421353816986,0.81649661064148,0.240893259644508
-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,0.0,13.4399995803833,105.840286254883,0.0,0.0640422403812408,0.686536431312561,-0.113140396773815,2.22222232818604,0.473372787237167,-0.516125321388245,277.422973632812,0.098790593445301,0.0,256.109985351562,0.0,257.476348876953,0.0,2.0,0.0,3.41489005088806,4.779700756073,0.0,0.0,3.85983943939209,10.5035638809204,5.76606512069702,12.4850835800171,0.0,0.0,0.537679433822632
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,5.0,6.49444532394409,32.6699981689453,-0.041026946157217,0.953506112098694,0.0393256060779095,2.25,4.0,-0.0309791192412376,2.66418385505676,0.0,0.0,80.0299987792969,0.0,0.0,1.0,0.0,1.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0653609186410904
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,11.0,18.504846572876,36.5999984741211,-0.364858984947205,0.801928579807281,0.480397492647171,3.59999990463257,1.9753086566925,-0.39861935377121,21.9867744445801,0.117924742400646,0.0,674.049987792969,0.0,12.0,0.0,0.0,3.0,0.0,1.46225047111511,0.0,0.0,0.0,0.0,1.28867518901825,0.0,0.0,0.0,0.330312192440033
-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%29,1.21644043922424,11.0769233703613,15.9343976974487,17.0699996948242,-0.17573007941246,0.967833578586578,-0.0160318668931723,5.02422142028809,3.32409977912903,-0.118189662694931,17.2950038909912,0.0720535889267921,1.0,573.070007324219,0.0,16.5437164306641,2.0,1.0,1.0,0.151374712586403,1.04433107376099,2.38110160827637,0.0,0.0558150969445705,0.243120849132538,0.20412415266037,0.0539997443556786,1.31037068367004,1.59054148197174,0.41605669260025
-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%2C1-2H3,4.04143524169922,35.3107643127441,64.4323120117188,104.139999389648,-0.343497186899185,0.8490149974823,-0.219470143318176,14.6319446563721,6.95155715942383,0.23560830950737,97.0793228149414,-0.0485673546791077,13.0,6757.08984375,5.0,96.721534729004,0.0,14.0,1.0,0.508357048034668,3.996497631073,8.10690975189209,0.0,0.366010159254074,1.22368335723877,1.86477935314178,0.80411422252655,31.6506214141846,0.0,0.893446266651154
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,12.0714282989502,45.5709915161133,47.5800018310547,-0.0217668302357197,0.576616287231445,-0.0224696286022663,4.67999982833862,2.02040815353394,-0.168950691819191,64.5110931396484,0.0194336883723736,0.0,14.0600004196167,4.0,65.2825164794922,0.0,0.0,0.0,0.0370370373129845,1.04196584224701,9.1254653930664,0.25,0.015625,0.200526431202888,0.536491930484772,0.0864933356642723,5.24148273468018,0.0,0.327585756778717
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,1.78885436058044,11.0,14.0433835983276,73.129997253418,-0.0617987066507339,0.649043023586273,-0.0687946006655693,5.625,6.40000009536743,0.0711429193615913,12.4358568191528,-0.0753641799092293,2.0,466.049987792969,0.0,13.7676706314087,1.0,2.0,1.0,0.0,1.0206207036972,0.25,0.5,0.0,0.0,0.0,0.0,2.30940103530884,1.0,0.231049239635468
-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%2C4-5H2,0.0,10.1730108261108,16.9089260101318,34.1399993896484,-0.00506223505362868,0.723794162273407,-0.0196422412991524,3.78559994697571,1.55555558204651,-0.00350326765328646,26.8269233703613,-0.00234738457947969,3.0,574.030029296875,5.0,23.4911079406738,0.0,3.0,0.0,0.315235257148743,1.04994332790375,6.08364343643188,7.9133334159851,0.148308381438255,0.563661098480225,0.348110347986221,0.219811335206032,15.7143325805664,0.0,0.0636431500315666
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,12.0,23.1161251068115,85.4899978637695,-0.197442963719368,0.578574657440186,0.0642147287726402,7.63888883590698,5.32544374465942,3.78514705516864e-05,18.7361164093018,-0.174739584326744,4.0,309.070007324219,0.0,17.660062789917,2.0,0.0,1.0,0.0,0.402368932962418,0.0,2.06597971916199,0.0,0.0,0.117851130664349,0.0,1.63299322128296,1.41421353816986,0.361013442277908
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.333333343267441,6.0,7.90892601013184,53.310001373291,-0.215733915567398,0.56314617395401,0.121631443500519,3.20000004768372,5.33333349227905,-0.0234279092401266,3.49827718734741,-0.00818125810474157,1.0,114.029998779297,0.0,2.49827718734741,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.251423269510269
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.5,3.20000004768372,5.77446889877319,12.5299997329712,-0.0814744234085083,0.524813115596771,-0.00539234094321728,1.0,0.639999985694885,-0.000477831112220883,2.33209204673767,0.0,2.0,149.009994506836,0.0,0.0,0.0,2.0,0.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.174689188599586
-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%29,1.52181828022003,19.7530860900879,43.4688911437988,59.9199981689453,-0.313986122608185,0.866649687290192,-0.14299750328064,9.27392292022705,5.04166650772095,0.271440804004669,55.266788482666,-0.275226891040802,6.0,1801.06994628906,6.0,53.2008895874023,1.0,7.0,0.0,0.23814482986927,1.54731369018555,8.46354866027832,7.87924528121948,0.124648496508598,0.378629595041275,0.393634557723999,0.174257785081863,17.9404563903809,0.0,0.675301373004913
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0,8.10000038146973,12.2689142227173,61.689998626709,0.01047417614609,0.81072610616684,-0.0189683251082897,4.0,2.28571438789368,-0.00091782386880368,12.9931087493896,-0.0146265085786581,0.0,166.039993286133,6.0,7.66073846817017,1.0,0.0,0.0,0.0833333358168602,0.40824830532074,0.333333343267441,3.30192732810974,0.0277777779847383,0.117851130664349,0.0,0.0263114888221025,5.65685415267944,0.0,0.0554909333586693
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,6.125,10.2689142227173,41.9000015258789,-0.055682860314846,0.566416203975677,-0.0484479926526546,3.11111116409302,1.79999995231628,0.0549362823367119,8.9372091293335,-0.0238798297941685,2.0,140.039993286133,2.0,3.83036923408508,1.0,0.0,1.0,0.102062076330185,0.20412415266037,0.0,3.96540641784668,0.0304290316998959,0.0721687823534012,0.0,0.0136082759127021,0.0,1.0,0.147481873631477
-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%2C1H3,2.37477493286133,13.4399995803833,21.0,0.0,-5.5544118367834e-05,0.969595849514008,-0.00281117693521082,5.0,1.92627823352814,0.000320661813020706,41.0,0.00028612109599635,2.0,1261.0,9.0,36.0,0.0,2.0,0.0,0.406472027301788,1.36056053638458,14.6705207824707,14.7317943572998,0.181236639618874,0.912756025791168,0.477210491895676,0.351989060640335,31.6515140533447,0.0,0.00472608953714371
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.63245552778244,10.0833330154419,14.6289024353027,62.0999984741211,-0.021353542804718,0.826484978199005,0.0137566467747092,4.88888883590698,2.77777767181396,-0.0244550108909607,17.3254795074463,-0.0171169266104698,0.0,229.050003051758,6.0,11.9931087493896,2.0,0.0,1.0,0.0833333358168602,0.606493055820465,0.333333343267441,3.30192732810974,0.0277777779847383,0.107038088142872,0.117851130664349,0.0248451996594667,5.65685415267944,0.894427180290222,0.08992038667202
-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%2C1-6H2,0.0,10.8800001144409,19.6289024353027,43.1699981689453,-0.217502370476723,0.605513274669647,-0.178406208753586,3.74609780311584,1.86555624008179,0.191740557551384,33.3458671569824,0.00221714284271002,3.0,817.049987792969,6.0,36.8404197692871,0.0,0.0,3.0,0.803452134132385,1.28645730018616,6.08364343643188,5.13504266738892,0.312860637903214,1.49169266223907,0.437474399805069,0.475481152534485,11.8415718078613,0.0,0.514885008335114
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,2.44948983192444,10.0,11.5489377975464,26.2999992370605,-0.176942571997643,0.709622085094452,0.0732554718852043,5.76000022888184,7.0,-0.0329196527600288,9.32836818695068,-0.000557592196855694,2.0,439.019989013672,1.0,9.66045951843262,0.0,1.0,0.0,0.0,0.696923434734344,0.5,1.31037068367004,0.0,0.0,0.0,0.0,2.70160007476807,0.0,0.273057341575623
-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%29,0.0,16.3718814849854,34.8117256164551,132.679992675781,-0.431308269500732,,-0.133136212825775,6.40582704544067,4.25,0.298081129789352,39.6226654052734,-0.279452115297318,0.0,245.110000610352,0.0,36.2425765991211,1.0,4.0,0.0,0.287457466125488,2.60760712623596,3.38654565811157,1.31037068367004,0.107108667492867,0.464041620492935,0.86237245798111,0.111772589385509,5.87101554870605,0.338061690330505,0.809455096721649
-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%2C3-4H2,0.0,12.4567470550537,47.1749382019043,62.6800003051758,-0.228622242808342,0.860360383987427,0.0984530672430992,4.34911251068115,2.48828125,-0.0228299684822559,42.1041107177734,-0.199142158031464,2.0,385.070007324219,2.0,39.1493873596191,0.0,2.0,1.0,0.347716152667999,2.35380864143372,4.24264049530029,3.96540641784668,0.184332758188248,0.615596115589142,0.36982524394989,0.278502225875854,6.87156677246094,0.0,0.43500217795372
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,3.0,3.77446913719177,20.2299995422363,-0.0332380123436451,0.850923895835876,-0.00858001224696636,2.0,0.0,0.0,0.0,0.0,1.0,58.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0836360454559326
-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%2C1H3,3.49456715583801,19.7530860900879,30.0068016052246,96.3000030517578,-0.433201193809509,0.67370331287384,-0.023308115079999,7.93499994277954,3.70408153533936,0.0416607372462749,55.0207138061523,0.0394603759050369,6.0,1900.06994628906,2.0,53.9104270935059,0.0,4.0,1.0,0.383276641368866,2.11449432373047,7.17539262771606,6.79064464569092,0.225366085767746,0.594116032123566,0.97556185722351,0.301487296819687,17.0301761627197,0.0,0.852550268173218
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,10.5155553817749,14.7199764251709,52.0400009155273,-0.0100592700764537,0.760548710823059,-0.0049479310400784,4.67999982833862,2.75,-0.000353586976416409,18.6647415161133,0.00011701703624567,0.0,547.02001953125,10.0,12.3323707580566,0.0,0.0,0.0,0.16666667163372,0.910683631896973,1.89484846591949,9.90748405456543,0.0555555559694767,0.262891709804535,0.0833333358168602,0.0598527938127518,14.0599384307861,0.0,0.0307658463716507
-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%29,0.0,47.478458404541,97.0624465942383,426.420013427734,-0.485535621643066,0.917803466320038,-0.0484974086284637,17.8752002716064,10.52734375,-0.193183839321136,144.746276855469,-0.0436845421791077,0.0,4263.259765625,26.0,158.181365966797,2.0,0.0,0.0,0.33791571855545,8.81057643890381,0.0,9.36526298522949,0.125863581895828,0.937020421028137,2.54207372665405,0.275738030672073,37.7282447814941,0.0,1.35550630092621
-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%2C21-22H2,0.0,16.84375,23.079963684082,75.8899993896484,-0.0209264773875475,0.815408170223236,-0.0105001097545028,7.71349859237671,4.30839014053345,-0.000790099904406816,33.9971122741699,6.42779696136131e-06,0.0,1219.03002929688,15.0,30.498556137085,0.0,0.0,0.0,0.25,1.47713649272919,6.25644588470459,17.5260677337646,0.0833333358168602,0.394337564706802,0.16666667163372,0.087630569934845,27.5189113616943,0.0,0.0644989758729935
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0,5.14285707473755,8.13445663452148,32.5900001525879,0.00596684031188488,0.90359079837799,-0.00998873449862003,2.34375,1.1851851940155,-0.00680893799290061,4.99655437469482,-0.000807843811344355,4.0,214.020004272461,1.0,2.66418385505676,1.0,4.0,0.0,0.102062076330185,0.20412415266037,0.0,4.24264049530029,0.0559016987681389,0.102062076330185,0.0,0.025000000372529,2.82842707633972,0.0,0.0232773516327143
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,11.484375,16.4944458007812,61.2700004577637,-0.058946006000042,0.835331678390503,-0.0125560788437724,5.36507940292358,3.5,-0.00412372127175331,19.9931087493896,-0.0540310516953468,0.0,574.030029296875,12.0,12.9965543746948,0.0,0.0,0.0,0.16666667163372,0.98559856414795,1.53261888027191,8.69190216064453,0.0555555559694767,0.284517794847488,0.0,0.054755475372076,12.3619976043701,0.0,0.147786676883698
-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%2C1H3,1.53261888027191,11.1111106872559,17.9089260101318,48.3899993896484,-0.134993702173233,0.934919834136963,-0.0304486118257046,4.34911251068115,1.86121261119843,0.0094079002737999,28.8783874511719,-0.0273710153996944,0.0,601.030029296875,10.0,22.214204788208,0.0,0.0,0.0,0.361111104488373,1.00786781311035,7.24288654327393,5.49776697158813,0.107536673545837,0.651655793190002,0.309489458799362,0.147457033395767,13.9315013885498,0.0,0.288147062063217
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,11.484375,16.4944458007812,32.6699981689453,-0.0179251134395599,0.843312919139862,0.0172471832484007,5.91499996185303,2.98224854469299,-0.0115553196519613,21.9936656951904,-0.00586541788652539,0.0,466.029998779297,12.0,20.3254795074463,1.0,0.0,1.0,0.20412415266037,0.469416111707687,0.5,13.9952611923218,0.0641500279307365,0.117851130664349,0.136082768440247,0.0286887660622597,8.07939052581787,1.0,0.0370816253125668
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,8.59171581268311,12.7199764251709,52.0400009155273,-0.00985705945640802,0.71962559223175,-0.00288031622767448,3.3950617313385,1.5625,0.00240391958504915,18.9971122741699,-0.012502770870924,0.0,397.019989013672,8.0,12.9971113204956,0.0,0.0,0.0,0.136082768440247,0.743570029735565,3.96540641784668,6.12046384811401,0.0481125228106976,0.310875236988068,0.248005643486977,0.0796118155121803,11.106315612793,0.0,0.030766174197197
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.41421353816986,6.0,7.13445711135864,32.5900001525879,0.00603731954470277,0.743645429611206,-0.0113967172801495,3.20000004768372,3.0,-0.00616778479889035,4.8303689956665,-0.000403932470362633,1.0,166.020004272461,1.0,1.33209192752838,1.0,1.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0238622296601534
-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%2C1-4H3,3.77033662796021,16.3718814849854,21.4944458007812,23.5499992370605,-0.150323867797852,0.84688013792038,0.00506332656368613,7.31985712051392,4.25,0.0119398981332779,31.9931087493896,-0.0134408306330442,0.0,1301.03002929688,11.0,25.660737991333,0.0,0.0,2.0,0.16666667163372,1.52578341960907,3.34162521362305,8.69190216064453,0.0555555559694767,0.19245009124279,0.52578341960907,0.0526229776442051,15.6241292953491,0.0,0.287030309438705
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,3.0,3.77446913719177,17.0699996948242,-0.0432371459901333,0.439991652965546,-0.0235078223049641,2.0,0.0,0.0,0.0,0.0,0.0,30.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.133489936590195
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,5.0,21.9275512695312,0.0,-0.0996491611003876,0.706081092357635,0.0166832506656647,1.0,,0.0,0.0,0.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.165931820869446
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,12.0,14.2689142227173,52.9000015258789,-0.0646494701504707,0.927798390388489,0.0279550813138485,9.09090900421143,7.43801641464233,-0.0127619644626975,12.6610174179077,-0.047811146825552,7.0,709.039978027344,0.0,11.6610174179077,1.0,4.0,1.0,0.0,0.20412415266037,0.0,7.87963724136353,0.0,0.0,0.0,0.0,0.0,1.0,0.142045959830284
-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%29,3.01495409011841,14.0625,17.8544330596924,53.1599998474121,-0.121795050799847,0.871346116065979,0.00243305042386055,7.34999990463257,5.26446294784546,0.006625821813941,20.8272018432617,-0.000146942562423646,1.0,985.039978027344,4.0,19.3254795074463,0.0,1.0,0.0,0.0833333358168602,1.01474142074585,2.18224716186523,4.88359355926514,0.0277777779847383,0.107038088142872,0.117851130664349,0.0335307456552982,8.42557334899902,0.0,0.240192621946335
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.0,7.11111116409302,9.35998821258545,3.24000000953674,-0.055240448564291,0.835449159145355,0.010354689322412,3.23966932296753,2.0,0.00376169686205685,9.33237075805664,0.000354172429069877,0.0,328.010009765625,6.0,5.16618537902832,,0.0,,0.102062076330185,0.5,0.0,6.08364343643188,0.0320750139653683,0.0589255653321743,0.16666667163372,0.0143443830311298,3.04182171821594,0.0,0.0815154314041138
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,1.78549027442932,11.1111106872559,19.0978755950928,48.6699981689453,-0.298381477594376,0.677079498767853,-0.050967238843441,4.34911251068115,1.86121261119843,0.19925431907177,30.5377655029297,-0.149390771985054,4.0,660.039978027344,4.0,27.4274806976318,0.0,3.0,0.0,0.264777004718781,1.03025674819946,7.27411651611328,3.68599390983582,0.0985360145568848,0.499433964490891,0.247193872928619,0.138155624270439,11.7452392578125,0.0,0.55374538898468
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.25,9.0,11.6289024353027,76.75,-0.115903973579407,0.36834591627121,0.100237868726254,4.83950614929199,3.55555558204651,-0.10156112164259,11.4082860946655,0.0342602729797363,1.0,153.050003051758,1.0,9.32448959350586,1.0,0.0,1.0,0.0,0.5,0.0,1.0,0.0,0.0,0.16666667163372,0.0,0.81649661064148,1.0,0.163310885429382
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.666666686534882,10.0,13.0433835983276,58.9700012207031,-0.266960173845291,0.917276680469513,0.214348167181015,5.76000022888184,3.70247936248779,-0.165701419115067,14.0997619628906,0.0661273673176765,2.0,271.049987792969,0.0,12.2096767425537,1.0,0.0,1.0,0.0,0.402368932962418,0.0,0.25,0.0,0.0,0.117851130664349,0.0,1.0,1.0,0.334340661764145
-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%29,2.31254196166992,14.4099721908569,27.89111328125,,-0.187900200486183,,-0.101531505584717,6.43787002563477,3.99583768844604,0.211335301399231,29.4052143096924,-0.14911450445652,0.0,535.080017089844,1.0,28.7197265625,1.0,4.0,0.0,0.287457466125488,1.44570577144623,3.08133912086487,1.31037068367004,0.111281804740429,0.474854648113251,0.25,0.113859154284,5.67444372177124,0.458566069602966,0.411807656288147
-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%29,2.30004644393921,22.6800003051758,40.719554901123,116.419998168945,-0.352679580450058,0.853264927864075,0.0549180395901203,9.87128162384033,5.38903045654297,-0.0242920722812414,59.1099891662598,-0.11285687237978,2.0,1548.07995605469,8.0,62.662036895752,1.0,4.0,0.0,0.202978551387787,2.27563285827637,16.7636432647705,7.50630474090576,0.0709505453705788,0.422605067491531,0.625762522220612,0.132178902626038,17.8811626434326,0.0,0.726965606212616
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.333333343267441,9.0,12.0433835983276,73.129997253418,-0.0632299184799194,0.597753524780273,-0.078432209789753,4.83950614929199,4.5,0.0158358979970217,10.6565818786621,0.00314717483706772,2.0,252.050003051758,0.0,7.93730115890503,1.0,1.0,1.0,0.0,0.577350258827209,0.0,0.5,0.0,0.0,0.0,0.0,2.0,1.0,0.253093600273132
-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%29,3.57098054885864,11.1111106872559,17.7999401092529,64.9000015258789,-0.193178653717041,0.771183669567108,-0.0100867655128241,4.03292179107666,1.76454293727875,0.0310797151178122,29.8803844451904,0.032345786690712,0.0,601.049987792969,7.0,22.0494575500488,0.0,0.0,1.0,0.381648242473602,1.29174244403839,6.63197565078735,1.31037068367004,0.107306219637394,0.715386986732483,0.393802672624588,0.158119574189186,6.98857831954956,0.877205312252045,0.300049245357513
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,9.0,97.0651168823242,40.4599990844727,-0.0544596798717976,0.924266219139099,0.0673163533210754,3.92000007629395,2.0,-0.313291847705841,47.9086036682129,0.181322500109673,4.0,252.039993286133,0.0,81.4804611206055,0.0,0.0,0.0,0.0,0.70710676908493,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.238225370645523
-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%2C7-10H2,0.0,19.7530860900879,35.6655807495117,143.539993286133,-0.236131325364113,0.876968801021576,-0.0289346762001514,9.27392292022705,4.646399974823,0.124416038393974,52.4374351501465,-0.133937880396843,5.0,1336.08996582031,7.0,48.5167007446289,0.0,1.0,1.0,0.274971663951874,1.43883216381073,6.07259321212769,10.7901973724365,0.136952355504036,0.521347045898438,0.441638320684433,0.158318534493446,16.6691360473633,1.06365919113159,0.480923444032669
-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%29,0.0,10.5155553817749,18.5378284454346,,-0.286350935697556,,-0.0646698474884033,4.24489784240723,2.34319519996643,0.292658805847168,21.0640640258789,-0.247293889522552,0.0,259.079986572266,0.0,17.7090358734131,0.0,3.0,0.0,0.321975260972977,1.12200844287872,2.52506470680237,1.0,0.0643191561102867,0.435857951641083,0.25,0.060931321233511,3.69772696495056,0.365148365497589,0.493952929973602
-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%29,0.0,12.4567470550537,20.5378284454346,107.150001525879,-0.263898819684982,,-0.0846107676625252,5.55765581130981,3.25,0.205719798803329,23.1751518249512,-0.041251003742218,2.0,385.079986572266,0.0,17.0448513031006,2.0,3.0,1.0,0.352559179067612,1.10649311542511,0.825481832027435,3.19322633743286,0.0795777291059494,0.385379761457443,0.284517794847488,0.0529007539153099,5.47991371154785,1.33748066425323,0.509424567222595
-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%2C2-5H3,8.72923469543457,25.2622222900391,34.7812728881836,,-0.586754024028778,0.942362427711487,0.0344698429107666,11.0394811630249,6.49108362197876,0.22231836616993,63.2976188659668,-0.341304391622543,4.0,2437.080078125,4.0,67.9626083374023,0.0,2.0,1.0,0.0,2.7260901927948,8.32371044158936,5.49202013015747,0.0,0.0,1.00134527683258,0.0,15.4479932785034,0.0,1.06188428401947
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,4.0,4.35998821258545,23.7900009155273,-0.0246754568070173,0.749796628952026,-0.0208298843353987,3.0,4.0,-0.00327045749872923,1.16618525981903,0.0,0.0,24.0100002288818,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.097551591694355
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.41421353816986,5.0,12.7127532958984,0.0,-0.0081307040527463,0.605433464050293,-0.00440725963562727,2.25,4.0,-0.000162440846906975,3.95173740386963,0.0,0.0,61.0099983215332,2.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.025400809943676
-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%29,0.0,10.5155553817749,23.5311241149902,,-0.179683208465576,,-0.0371492840349674,4.24489784240723,2.34319519996643,0.132507562637329,21.5993919372559,-0.112590871751308,1.0,302.070007324219,0.0,20.5513858795166,0.0,4.0,0.0,0.321975260972977,1.12200844287872,2.52506470680237,1.31037068367004,0.159856364130974,0.435857951641083,0.25,0.137766435742378,5.69378614425659,0.200000002980232,0.354995012283325
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.81649661064148,7.11111116409302,10.1344566345215,35.25,-0.089079923927784,0.819215834140778,-0.0266305580735207,3.23966932296753,1.70414197444916,0.0456021428108215,11.5500202178955,-0.0151315554976463,0.0,252.020004272461,6.0,5.66446256637573,0.0,0.0,0.0,0.0833333358168602,0.402368932962418,1.0,3.96540641784668,0.0277777779847383,0.142258897423744,0.117851130664349,0.027377737686038,4.29827976226807,0.0,0.170042678713799
-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%2C1-6H2,0.0,19.0476188659668,27.8067417144775,169.770004272461,-0.926437079906464,0.576307892799377,1.17777860164642,9.90397834777832,5.0,-1.50678479671478,40.4749946594238,1.42716073989868,6.0,1101.11999511719,0.0,44.124927520752,0.0,0.0,3.0,0.0680413842201233,1.0,1.5,3.1143274307251,0.0111803403124213,0.117851130664349,0.25,0.0149999996647239,5.66964483261108,3.57165241241455,0.991718888282776
-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%29,2.53430151939392,16.3718814849854,22.6289024353027,74.0500030517578,-0.109046876430511,0.747806251049042,-0.0912425741553307,7.85204076766968,5.37890625,0.0260024257004261,29.2115936279297,0.0210224129259586,0.0,916.049987792969,11.0,23.8792247772217,2.0,0.0,0.0,0.151374712586403,1.50754058361053,3.53414916992188,5.61419296264648,0.0518340393900871,0.302046418190002,0.117851130664349,0.0709469616413116,12.8350505828857,0.0,0.322217762470245
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,16.0,17.4944458007812,32.6699981689453,-0.0366798937320709,0.602951467037201,0.0339780114591122,13.0666666030884,13.0,-0.0256960652768612,14.9965543746948,-0.00233474373817444,11.0,1609.03002929688,0.0,12.6644620895386,1.0,10.0,1.0,0.0,0.288675129413605,0.0,17.1586456298828,0.0,0.0,0.0,0.0,0.0,1.0,0.0618683211505413
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,4.0,19.4255065917969,0.0,-0.0248940158635378,0.602510631084442,-0.0497880317270756,3.0,4.0,0.0248940158635378,8.71275329589844,0.0,2.0,37.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0995760634541512
-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%2C1-3H3,8.84905338287354,14.4099721908569,21.8723449707031,,-0.163181290030479,0.723755717277527,0.0398467965424061,5.17479181289673,2.28435444831848,-0.401315569877625,39.9813804626465,0.380061894655228,0.0,783.049987792969,2.0,39.9677352905273,0.0,1.0,0.0,0.0925925895571709,1.69714093208313,16.5081443786621,0.0,0.0352668538689613,0.35532808303833,0.738833427429199,0.113163016736507,3.63971734046936,0.0,0.534853518009186
-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,0.0,13.9591836929321,22.8723449707031,94.8300018310547,-0.0839909091591835,0.851939380168915,0.00445620203390718,5.080078125,2.08601188659668,-0.101228602230549,44.0879402160645,-0.2495988458395,0.0,499.049987792969,10.0,43.3010635375977,0.0,0.0,0.0,0.16573129594326,1.54314255714417,17.2629127502441,3.81983685493469,0.0614449754357338,0.453905135393143,0.656827688217163,0.116451077163219,14.0497217178345,0.0,0.436901986598969
-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%29,1.67081260681152,10.1730108261108,16.4399528503418,52.0099983215332,-0.165794491767883,0.793193876743317,0.0952870771288872,3.78559994697571,1.55555558204651,-0.0541943870484829,26.9942226409912,0.0285146664828062,0.0,519.039978027344,7.0,19.5232849121094,0.0,0.0,1.0,0.39694020152092,1.00306725502014,5.29611921310425,4.20685720443726,0.114389039576054,0.666987478733063,0.393802672624588,0.155846387147903,9.65257549285889,0.63245552778244,0.212104231119156
-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%2C1-3H3,1.59398782253265,17.3553714752197,22.8544330596924,,-0.269580870866776,0.833942949771881,0.0625398606061935,9.20918369293213,5.9504132270813,0.0527611821889877,29.1874694824219,-0.10362783819437,3.0,1605.0400390625,8.0,25.8277587890625,0.0,0.0,2.0,0.185395404696465,1.14982986450195,0.793700516223907,15.0166501998901,0.0526229776442051,0.176776692271233,0.0833333358168602,0.0420931950211525,11.0710687637329,0.63245552778244,0.400459736585617
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,12.4567470550537,46.8510131835938,0.0,-0.0264039076864719,0.752122461795807,-0.00393617665395141,5.10416650772095,2.83111119270325,-0.0354336723685265,43.5173721313477,0.0132399303838611,0.0,289.040008544922,10.0,51.0394058227539,0.0,0.0,0.0,0.136082768440247,1.32092034816742,5.8963303565979,4.93842363357544,0.0481125228106976,0.350732952356339,0.248005643486977,0.133165210485458,14.9440269470215,0.0,0.103662103414536
-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%2C1-2H3,3.49456715583801,19.7530860900879,30.0068016052246,96.3000030517578,-0.427885949611664,0.653993666172028,-0.00616595475003123,7.93499994277954,3.70408153533936,0.0275149717926979,55.0207138061523,0.0242754928767681,6.0,2104.07006835938,2.0,53.9104270935059,0.0,4.0,1.0,0.383276641368866,2.11449432373047,7.17539262771606,6.79064464569092,0.225366085767746,0.594116032123566,0.97556185722351,0.301487296819687,17.0301761627197,0.0,0.842974901199341
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,6.125,9.49444484710693,32.6699981689453,-0.0370451211929321,0.376152127981186,0.0262137614190578,3.11111116409302,1.79999995231628,-0.0205103885382414,8.16273975372314,-0.00529392994940281,3.0,200.029998779297,2.0,3.83036923408508,1.0,1.0,1.0,0.102062076330185,0.20412415266037,0.0,6.08364343643188,0.0527046285569668,0.0721687823534012,0.0,0.0235702265053988,0.0,1.0,0.0660639554262161
-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%2C1-3H3,2.88494110107422,17.3553714752197,31.0361614227295,35.5299987792969,-0.245654344558716,0.953983008861542,-0.0653489530086517,7.51300716400146,4.73338222503662,0.163060948252678,38.7770576477051,-0.078241765499115,0.0,1101.0400390625,10.0,28.2801055908203,0.0,0.0,0.0,0.16666667163372,2.08073353767395,2.45254445075989,9.90748405456543,0.0555555559694767,0.23848395049572,0.576132595539093,0.0706150457262993,14.4015293121338,0.0,0.454747587442398
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,8.10000038146973,11.8544330596924,68.0100021362305,-0.109142914414406,0.754344582557678,0.0139139862731099,4.0,2.28571438789368,0.0307378731667995,12.8823909759521,-0.128197506070137,0.0,199.039993286133,2.0,8.49511051177979,0.0,0.0,0.0,0.102062076330185,0.402368932962418,1.0,3.30192732810974,0.0248451996594667,0.0589255653321743,0.117851130664349,0.0124225998297334,4.29827976226807,0.0,0.230345711112022
-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%2B1,5.55773210525513,41.1694107055664,67.9822845458984,134.990005493164,-0.432945042848587,0.930908501148224,0.0794775411486626,18.5562133789062,11.2753019332886,0.011536018922925,95.3260955810547,0.0198524110019207,4.0,6766.10986328125,25.0,93.827537536621,0.0,0.0,2.0,0.416666656732559,5.20675182342529,9.47722816467285,0.0,0.138888895511627,0.489859610795975,1.36602544784546,0.173610210418701,47.9925193786621,0.0,0.712259769439697
-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%2C1-2H3,3.49456715583801,20.7270412445068,31.781270980835,110.129997253418,-0.393336892127991,,-0.050428744405508,7.78799343109131,3.6800000667572,-0.00929171871393919,60.3490829467773,0.0454824157059193,6.0,2159.080078125,2.0,57.0169906616211,0.0,4.0,0.0,0.498593986034393,2.73552751541138,7.17539262771606,6.79064464569092,0.277311682701111,0.846446871757507,1.089315533638,0.393492609262466,17.0301761627197,0.0,0.901853799819946
-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%29,0.0,28.0193901062012,61.8479270935059,229.710006713867,-0.361113160848618,0.896371245384216,0.0241222865879536,10.2849998474121,6.02770090103149,0.112716481089592,86.2154388427734,-0.013617554679513,0.0,1514.15002441406,16.0,97.7815780639648,1.0,0.0,0.0,0.25,5.5665111541748,13.0609722137451,9.63172817230225,0.0902777761220932,0.534966230392456,1.54825413227081,0.179156795144081,25.0386791229248,0.0,0.790047883987427
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,5.76000022888184,9.77446937561035,12.5299997329712,-0.0882934257388115,0.870695114135742,-0.00176034099422395,2.31952667236328,1.27999997138977,0.000579445681069046,9.66418361663818,7.68957906984724e-05,1.0,252.009994506836,5.0,5.66418409347534,0.0,1.0,0.0,0.268728733062744,0.333333343267441,1.0,6.94562911987305,0.087630569934845,0.294627815485001,0.0833333358168602,0.0826685503125191,6.08555364608765,0.0,0.17878982424736
-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%29,3.46729731559753,12.0714282989502,23.5126934051514,,-0.337742358446121,0.866917252540588,0.359437346458435,5.77777767181396,4.3878116607666,-0.39618182182312,21.7315120697021,0.28693875670433,1.0,718.059997558594,0.0,25.4038944244385,2.0,1.0,0.0,0.0680413842201233,1.10517168045044,2.38110160827637,0.0,0.0180421955883503,0.164266422390938,0.0,0.0365953594446182,1.07456994056702,0.0,0.360783010721207
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,12.0,101.614059448242,80.9199981689453,-0.026647724211216,0.721703469753265,-0.243061184883118,5.61224508285522,3.515625,0.00106764759402722,47.3452606201172,0.00247908150777221,2.0,397.059997558594,0.0,41.906608581543,0.0,4.0,0.0,0.0,0.856304705142975,3.96540641784668,0.200000002980232,0.0,0.0,0.383276641368866,0.0,3.61440801620483,0.0,0.443036794662476
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.63245552778244,7.11111116409302,10.5489377975464,29.4599990844727,-0.100861392915249,0.815545678138733,0.0023791769053787,3.23966932296753,2.0,-0.00613918621093035,10.3283681869507,-0.0500536113977432,0.0,217.020004272461,6.0,4.66418409347534,,0.0,,0.0833333358168602,0.492799282073975,0.333333343267441,3.30192732810974,0.0277777779847383,0.142258897423744,0.0,0.0237628296017647,5.65685415267944,0.0,0.205934926867485
-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%29,1.0433896780014,16.3718814849854,29.6216793060303,53.310001373291,-0.234181568026543,0.618129670619965,0.137000605463982,7.31985712051392,3.81440448760986,-0.0358856171369553,38.0622100830078,0.00192019098903984,0.0,709.039978027344,10.0,38.7749366760254,0.0,0.0,0.0,0.185395404696465,1.50997591018677,1.75078201293945,13.8074445724487,0.0598527938127518,0.176031038165092,0.380039840936661,0.0614234358072281,13.2383785247803,0.0,0.283767193555832
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,2.0,5.0,12.7127532958984,0.0,-0.0164020527154207,0.755682706832886,0.00947097409516573,2.25,4.0,-0.00710728205740452,5.90347480773926,0.0,0.0,101.01000213623,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0280767232179642
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,11.0,12.4944448471069,32.6699981689453,-0.0322742648422718,0.672103881835938,0.0289574041962624,8.10000038146973,6.40000009536743,-0.0211941730231047,11.3289251327515,-0.00434306636452675,6.0,674.030029296875,0.0,10.3289251327515,1.0,4.0,1.0,0.0,0.20412415266037,0.0,6.12046384811401,0.0,0.0,0.0,0.0,0.0,1.0,0.0583857148885727
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,7.0,9.32340717315674,49.689998626709,-0.141223073005676,0.780843913555145,-0.195368334650993,6.0,6.0,0.228310003876686,5.54893827438354,-0.0316665060818195,4.0,214.029998779297,0.0,3.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.0,0.371823161840439
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,1.14471423625946,9.09090900421143,12.9089260101318,52.8199996948242,-0.090660572052002,0.922457575798035,0.0124858040362597,4.13265323638916,3.26530623435974,-0.00854060240089893,12.3286466598511,-0.0379810817539692,0.0,290.029998779297,6.0,9.16246128082275,,0.0,,0.0833333358168602,0.901047587394714,0.965489387512207,3.30192732810974,0.0277777779847383,0.142258897423744,0.0,0.0248451996594667,6.29469060897827,,0.186470657587051
-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%29,2.18224716186523,13.0,24.1161251068115,85.4899978637695,-0.202249526977539,0.809408783912659,0.104724012315273,6.45333337783813,5.33333349227905,-0.127821713685989,22.8540382385254,0.0498066768050194,1.0,420.070007324219,0.0,25.4611034393311,2.0,1.0,1.0,0.0,1.11336660385132,0.965489387512207,0.0,0.0,0.0,0.232307806611061,0.0,1.5,1.41421353816986,0.34562623500824
-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%29,1.61887037754059,11.0769233703613,14.9089260101318,41.8199996948242,-0.143512085080147,0.842608034610748,0.00628252327442169,5.671875,4.15224933624268,-0.00526176439598203,15.3286466598511,-0.0343243405222893,1.0,520.030029296875,6.0,13.1624612808228,1.0,0.0,0.0,0.0833333358168602,0.81649661064148,0.965489387512207,4.25141477584839,0.0277777779847383,0.117851130664349,0.0,0.0237628296017647,6.74402570724487,0.0,0.27417328953743
-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%29,2.7623987197876,17.3553714752197,38.2983703613281,83.0599975585938,-0.248921349644661,0.884173631668091,0.154204249382019,6.62993574142456,3.85484838485718,-0.082136370241642,52.3503837585449,0.0356410294771194,3.0,1180.06994628906,5.0,52.4821090698242,0.0,1.0,1.0,0.136082768440247,2.48182725906372,4.39421653747559,4.46858263015747,0.0767608880996704,0.311449229717255,0.854316294193268,0.2112747579813,11.9949750900269,0.0,0.429036676883698
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,14.0,15.9089260101318,63.3199996948242,-0.105205483734608,0.630816161632538,-0.000899653183296323,11.0769233703613,13.0909090042114,-0.00447875773534179,11.8303689956665,-0.000235530198551714,10.0,1114.03002929688,0.0,10.8303689956665,0.0,9.0,0.0,0.0,0.40824830532074,0.0,15.159595489502,0.0,0.0,0.0,0.0,2.20812511444092,0.0,0.221651524305344
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,1.39247667789459,13.4320983886719,18.079963684082,27.9599990844727,-0.0540534742176533,0.319064259529114,-0.0284371599555016,6.80529308319092,4.30178308486938,-0.00840331241488457,22.6618518829346,-0.0181623548269272,0.0,817.030029296875,12.0,16.1632976531982,2.0,0.0,1.0,0.185395404696465,0.90824830532074,0.793700516223907,10.268575668335,0.0598527938127518,0.179206877946854,0.16666667163372,0.0391895808279514,9.12838077545166,0.365148365497589,0.148796811699867
-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%29,0.0,10.5155553817749,18.9523086547852,118.110000610352,-0.360834300518036,,-0.0262072198092937,4.24489784240723,2.34319519996643,0.301262348890305,21.4234485626221,-0.287125289440155,0.0,142.080001831055,0.0,17.874942779541,0.0,3.0,0.0,0.321975260972977,1.12200844287872,2.52506470680237,1.0,0.0515597760677338,0.435857951641083,0.25,0.0492051392793655,3.69772696495056,0.365148365497589,0.577701210975647
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,6.125,8.7199764251709,52.0400009155273,-0.007046930026263,0.48931673169136,-0.0167579539120197,2.51999998092651,1.48760330677032,0.007046930026263,9.02472877502441,-0.000226993244723417,0.0,200.020004272461,6.0,2.33237051963806,0.0,0.0,0.0,0.0833333358168602,0.471404522657394,1.0,3.96540641784668,0.0277777779847383,0.16666667163372,0.16666667163372,0.0320750139653683,4.29827976226807,0.0,0.0339698940515518
-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%2C1-5H3,6.55764675140381,22.2908096313477,27.9089260101318,29.5400009155273,-0.21440914273262,0.747982442378998,0.0363821424543858,10.518627166748,5.51770114898682,0.00131367926951498,44.8266448974609,-0.0419769361615181,2.0,2714.03002929688,10.0,53.8232002258301,0.0,4.0,1.0,0.20412415266037,1.86007499694824,3.51675915718079,18.9434337615967,0.0641500279307365,0.102062076330185,0.733593225479126,0.0320750139653683,17.9223556518555,0.0,0.365134090185165
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,2.0,10.0,12.6289024353027,76.75,-0.112928420305252,0.808403134346008,0.091986671090126,4.76033067703247,4.48000001907349,-0.0836131647229195,12.5744714736938,0.0268922243267298,1.0,310.049987792969,0.0,11.4906749725342,1.0,0.0,1.0,0.0,0.90824830532074,0.333333343267441,0.0,0.0,0.0,0.16666667163372,0.0,1.41421353816986,1.0,0.157751485705376
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,5.14285707473755,8.54893779754639,30.2099990844727,-0.123790875077248,,-0.113162949681282,2.34375,1.1851851940155,0.13036136329174,5.10656118392944,-0.0509975180029869,0.0,79.0199966430664,0.0,2.66418385505676,0.0,3.0,0.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.0226804614067078,0.102062076330185,0.0,0.00925925932824612,2.82842707633972,0.0,0.315179973840714
-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%29,0.0,17.0526313781738,36.6944198608398,66.5599975585938,-0.160487040877342,0.818179786205292,-0.164350301027298,9.03125,5.87755107879639,0.148728415369987,32.1542167663574,0.00216780556365848,5.0,1027.06005859375,5.0,31.9696884155273,0.0,2.0,1.0,0.0833333358168602,1.10649311542511,2.10257887840271,11.577112197876,0.0277777779847383,0.107038088142872,0.319035589694977,0.0320644564926624,10.9631490707397,0.0,0.423909604549408
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,2.40187382698059,8.10000038146973,10.7744693756104,17.0699996948242,-0.0354303121566772,0.649446964263916,-0.0288949124515057,2.55999994277954,2.28571438789368,0.0151210743933916,11.6641836166382,-0.0129277408123016,2.0,486.010009765625,2.0,10.3283681869507,0.0,2.0,0.0,0.0589255653321743,1.78445708751678,0.5,1.5,0.0360843911767006,0.235702261328697,0.0,0.122984565794468,4.1601676940918,0.0,0.124263778328896
-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%29,6.50509548187256,24.638671875,48.3967666625977,170.449996948242,-0.212716683745384,0.510628998279572,0.000404077698476613,9.09440040588379,5.50676393508911,-0.113961592316628,69.1001434326172,0.0560646504163742,0.0,1630.10998535156,11.0,66.1468048095703,2.0,0.0,0.0,0.168957859277725,4.49929523468018,12.5511426925659,3.48769187927246,0.0629317909479141,0.491633713245392,1.34128963947296,0.171208724379539,17.4492378234863,0.0,0.543857991695404
-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%29,0.0,15.3900003433228,68.374397277832,74.5999984741211,-0.121664300560951,0.737203598022461,0.114036560058594,4.01388883590698,1.36979782581329,-0.171507894992828,145.584228515625,-0.719654262065887,0.0,234.100006103516,2.0,129.548065185547,0.0,1.0,0.0,0.588782012462616,3.01980042457581,7.18623638153076,0.0,0.54183828830719,2.0444324016571,2.50982856750488,1.89923989772797,0.0,0.0,0.657990097999573
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.142857149243355,12.0,14.6289024353027,76.75,-0.112798593938351,0.709003686904907,0.0917155593633652,7.63888883590698,6.25,-0.0830141082406044,14.4082860946655,0.0257975775748491,5.0,544.049987792969,0.0,12.4906749725342,1.0,4.0,1.0,0.0,0.5,0.0,5.67623996734619,0.0,0.0,0.16666667163372,0.0,1.34123075008392,1.0,0.157817542552948
-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%29,0.622369885444641,15.0,19.5378284454346,128.580001831055,-0.260185122489929,0.824605405330658,0.0969710946083069,8.18685150146484,6.97577857971191,-0.0804552808403969,21.6776790618896,0.0449165627360344,3.0,574.080017089844,0.0,14.9889516830444,2.0,3.0,1.0,0.0,1.04044008255005,0.965489387512207,2.38110160827637,0.0,0.0,0.402368932962418,0.0,3.63971734046936,1.41421353816986,0.45179757475853
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,3.32610726356506,11.484375,16.4944458007812,,-0.0392419509589672,0.718124628067017,0.010010564699769,4.10763883590698,1.96875,0.00809386279433966,27.9936656951904,-0.017004081979394,0.0,690.030029296875,6.0,25.4913864135742,1.0,0.0,0.0,0.122617043554783,1.67619574069977,2.38110160827637,4.50879764556885,0.0439152084290981,0.297409504652023,0.484410911798477,0.100574560463428,7.18623638153076,1.0,0.0753476917743683
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,7.63888883590698,11.3599882125854,26.0200004577637,-0.00503009604290128,0.825667262077332,-0.00247596204280853,3.1640625,1.60000002384186,-0.000175877154106274,14.3323707580566,-9.36767992243404e-06,0.0,331.010009765625,8.0,8.33237075805664,0.0,0.0,0.0,0.151374712586403,0.622008442878723,1.65096366405487,8.78097438812256,0.0518340393900871,0.282117545604706,0.0833333358168602,0.0737416818737984,10.6178750991821,0.0,0.0153828430920839
-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,0.0,12.055401802063,20.4033718109131,76.2600021362305,-0.209177553653717,0.73223340511322,-0.0547844134271145,4.93827152252197,2.29072308540344,0.150061786174774,28.2619762420654,-0.0731065422296524,0.0,404.059997558594,7.0,24.3769435882568,1.0,0.0,0.0,0.411054402589798,1.10549890995026,2.52506470680237,6.86643552780151,0.104837149381638,0.671273171901703,0.358304977416992,0.120751820504665,10.1808624267578,0.577350258827209,0.384926021099091
-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%2C1-5H3,8.45406913757324,35.3107643127441,61.3344345092773,29.5400009155273,-0.227630451321602,0.745088040828705,-0.0861458033323288,15.4799995422363,7.84765625,0.133353546261787,85.8773727416992,-0.0011835447512567,15.0,8924.0498046875,7.0,87.629867553711,0.0,12.0,1.0,0.47696790099144,3.69371318817139,9.73582553863525,0.0,0.399425983428955,1.06582605838776,1.10567438602448,0.893241763114929,38.9654388427734,0.0,0.461381554603577
-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%29,1.13216090202332,18.0,24.5012474060059,163.25,-0.212614670395851,0.842244505882263,-0.118912316858768,8.99173545837402,5.68047332763672,-0.0366232059895992,34.495361328125,-0.0994823426008224,1.0,718.099975585938,0.0,30.858377456665,2.0,4.0,1.0,0.0,1.25867366790771,4.83240985870361,0.200000002980232,0.0,0.0,0.510085582733154,0.0,3.96671056747437,1.41421353816986,0.748675048351288
-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%2C1-2H3,1.04504311084747,20.3136005401611,27.8723449707031,46.1500015258789,-0.519023835659027,0.830688774585724,-0.0902837142348289,12.3688888549805,7.42439746856689,0.398305952548981,32.8735809326172,-0.283496201038361,11.0,2473.05004882812,4.0,30.9851036071777,0.0,4.0,0.0,0.222222223877907,0.666666686534882,3.30192732810974,14.9108333587646,0.0548540242016315,0.312285453081131,0.16666667163372,0.0733043998479843,11.9529457092285,0.0,0.837394177913666
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,5.14285707473755,8.49444484710693,32.6699981689453,-0.0315862894058228,0.644001483917236,0.032451119273901,2.34375,1.1851851940155,-0.0246056914329529,4.99655437469482,-0.00552362622693181,4.0,183.029998779297,0.0,2.66418385505676,1.0,2.0,1.0,0.102062076330185,0.20412415266037,0.0,4.24264049530029,0.0500000007450581,0.102062076330185,0.0,0.020412415266037,0.0,1.0,0.0585289783775806
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,6.125,10.2689142227173,41.9000015258789,-0.0385059863328934,0.551067411899567,-0.0434911251068115,3.11111116409302,1.79999995231628,0.0417371280491352,8.9372091293335,-0.0228160358965397,4.0,200.039993286133,0.0,3.83036923408508,1.0,2.0,1.0,0.102062076330185,0.20412415266037,0.0,3.96540641784668,0.0456435456871986,0.0721687823534012,0.0,0.020412415266037,0.0,1.0,0.135464951395988
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,13.0666666030884,16.4944458007812,32.6699981689453,-0.0322742648422718,0.857378840446472,0.0289573762565851,9.2421875,6.97577857971191,-0.0211942940950394,18.3289241790771,-0.00434269849210978,12.0,1311.03002929688,0.0,18.3289241790771,1.0,10.0,1.0,0.0,0.20412415266037,0.0,22.045597076416,0.0,0.0,0.0,0.0,0.0,1.0,0.0583857148885727
-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%2C4-5H2,0.0,16.84375,27.9384860992432,81.6500015258789,-0.271008849143982,0.818222939968109,-0.011630610562861,7.2664361000061,4.11033010482788,-0.020808283239603,36.0095252990723,0.0313578136265278,6.0,1474.08996582031,5.0,43.3934097290039,0.0,0.0,2.0,0.272165536880493,1.85306262969971,1.65096366405487,8.80267429351807,0.103113204240799,0.272165536880493,0.308925569057465,0.069741427898407,8.40223407745361,2.87443280220032,0.549318730831146
-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%29,0.0,12.0714282989502,18.5378284454346,127.430000305176,-0.199100345373154,,-0.135763257741928,5.77777767181396,4.3878116607666,0.24694661796093,18.344783782959,-0.077753022313118,0.0,218.080001831055,0.0,15.0448522567749,1.0,3.0,0.0,0.151374712586403,1.11237239837646,0.825481832027435,1.65096366405487,0.0348563715815544,0.243120849132538,0.16666667163372,0.0299908090382814,4.14186000823975,0.365148365497589,0.42872342467308
-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%2C1-2H3,3.26598644256592,14.4099721908569,20.6289024353027,52.9799995422363,-0.158165335655212,0.78497314453125,0.0437495745718479,6.43787002563477,3.32179927825928,0.0449223928153515,31.3496513366699,-0.114078253507614,2.0,990.049987792969,5.0,29.8476505279541,1.0,2.0,2.0,0.157617628574371,1.145756483078,2.94168281555176,6.97049140930176,0.0654083490371704,0.241395398974419,0.317509919404984,0.114277958869934,9.5262804031372,1.0,0.26007816195488
-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%29,3.29121708869934,18.3402652740479,28.0322742462158,162.809997558594,-0.532015383243561,,0.327486306428909,8.203125,5.55149745941162,-0.145696371793747,35.4770164489746,-0.0514290630817413,0.0,627.109985351562,0.0,38.2806015014648,2.0,3.0,0.0,0.20412415266037,2.05807828903198,6.34884834289551,1.0,0.0434052012860775,0.407100260257721,0.25,0.0508345440030098,4.26370668411255,0.817190229892731,0.732638657093048
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,12.4567470550537,32.1454849243164,52.0400009155273,-0.0188184101134539,0.764797151088715,-0.0431985817849636,5.10416650772095,2.83111119270325,0.0187403708696365,37.3562355041504,0.00408648420125246,0.0,489.040008544922,10.0,24.1393203735352,0.0,0.0,0.0,0.136082768440247,1.27614235877991,5.26933193206787,5.46963167190552,0.0481125228106976,0.350732952356339,0.416666656732559,0.106388509273529,15.0080585479736,0.0,0.0893483683466911
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,1.0,8.10000038146973,11.9089260101318,34.1399993896484,-0.000107118183223065,0.607918739318848,-0.0188273601233959,3.40828394889832,2.28571438789368,-0.0142387691885233,12.660737991333,0.00449582654982805,0.0,199.029998779297,5.0,7.49455308914185,0.0,0.0,0.0,0.0833333358168602,0.788675129413605,0.333333343267441,3.30192732810974,0.0277777779847383,0.131445854902267,0.16666667163372,0.0402003787457943,5.65685415267944,0.0,0.0585465095937252
-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%2918,0.0,14.3520708084106,114.553039550781,0.0,0.102716021239758,0.588476479053497,-0.126361042261124,2.33333325386047,0.478709995746613,-0.694082379341125,318.319915771484,0.196705862879753,0.0,214.119995117188,0.0,321.417358398438,0.0,2.0,0.0,3.5625,5.0,0.0,0.0,4.06130933761597,11.3125,6.40625,13.5892601013184,0.0,0.0,0.602841317653656
-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%29,3.02611374855042,13.4320983886719,20.0433826446533,70.5,-0.169310256838799,0.914157330989838,0.0462423600256443,5.32544374465942,2.55999994277954,-0.407505929470062,32.9862174987793,0.376046687364578,2.0,752.049987792969,4.0,31.4238185882568,0.0,0.0,1.0,0.113402299582958,1.3893735408783,6.63197565078735,1.96925938129425,0.0414556711912155,0.314383894205093,0.416814535856247,0.0965318158268929,9.57081317901611,0.5,0.489242106676102
-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%29,0.0,11.484375,24.89111328125,138.139999389648,-0.196324601769447,,-0.0423004776239395,4.88842964172363,2.57142853736877,0.155019819736481,26.0728435516357,-0.122808493673801,0.0,274.079986572266,0.0,22.8837566375732,0.0,4.0,0.0,0.287457466125488,1.03745746612549,2.52506470680237,1.31037068367004,0.111281804740429,0.499262422323227,0.25,0.119003258645535,5.69378614425659,0.338061690330505,0.369802713394165
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.81649661064148,7.0,8.54893779754639,26.2999992370605,-0.183973640203476,0.741032481193542,0.0750105679035187,4.16666650772095,3.83999991416931,-0.0217447988688946,5.99627590179443,-0.00594064220786095,1.0,154.020004272461,1.0,3.33209204673767,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.272876739501953
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,8.0,23.7854957580566,3.24000000953674,-0.0948336124420166,0.682194530963898,-0.0846392065286636,5.14285707473755,5.0,0.141528129577637,10.8845453262329,-0.0368702225387096,4.0,268.029998779297,0.0,12.8069496154785,0.0,0.0,1.0,0.0,0.288675129413605,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.0,0.194723755121231
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,9.0,12.0433835983276,73.129997253418,-0.0786714255809784,0.704835057258606,-0.0701884999871254,6.125,4.5,0.0912355184555054,10.1034860610962,-0.0843341127038002,4.0,252.050003051758,0.0,9.43529987335205,1.0,0.0,1.0,0.0,0.20412415266037,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,1.0,0.250739067792892
-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%29,8.43891620635986,50.0,61.9770240783691,288.510009765625,-0.684777438640594,0.87755835056305,0.217532187700272,27.5625,24.1229667663574,0.176066890358925,78.1247863769531,-1.26083564758301,14.0,9214.16015625,0.0,91.8885192871094,0.0,20.0,0.0,0.0,4.36735963821411,18.2536315917969,14.2584552764893,0.0,0.0,0.733301997184753,0.0,35.7020988464355,0.0,1.58742237091064
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.200000002980232,11.0,14.0433835983276,73.129997253418,-0.064105212688446,0.875546514987946,-0.0765813440084457,6.69421482086182,5.28925609588623,0.0156038934364915,13.9889516830444,0.00143692304845899,3.0,374.049987792969,1.0,12.4355783462524,1.0,1.0,1.0,0.0,0.492799282073975,0.0,2.40685200691223,0.0,0.0,0.0,0.0,2.14913988113403,1.0,0.254033863544464
-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%2C1-3H3,4.98152256011963,17.4156379699707,26.3234062194824,43.3699989318848,-0.18057207763195,0.96955794095993,-0.00281045073643327,6.02055168151855,2.64412069320679,0.00770367262884974,50.3246421813965,-0.0109257949516177,8.0,2697.03002929688,2.0,41.9925537109375,0.0,9.0,0.0,0.428855359554291,2.71815133094788,5.91708946228027,10.5026302337646,0.327493518590927,0.957115232944489,1.08504247665405,0.699958086013794,20.5622844696045,0.0,0.390694141387939
-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,0.0,13.0050001144409,50.3999519348145,18.4599990844727,-0.147959813475609,,-0.22543115913868,4.83555555343628,2.40000009536743,-0.067031167447567,65.4706115722656,0.0605561919510365,0.0,270.059997558594,0.0,42.8632583618164,0.0,12.0,0.0,0.16666667163372,1.60947573184967,9.51926708221436,1.53261888027191,0.0520833320915699,0.536491930484772,0.5,0.152568072080612,12.8930206298828,0.0,0.523164927959442
-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%2C17H2,0.0,13.9591836929321,107.425109863281,60.1599998474121,-0.0717527121305466,0.885336756706238,0.0102145653218031,5.080078125,2.08601188659668,-0.0514332093298435,76.1769180297852,-0.180026113986969,0.0,442.049987792969,10.0,118.756385803223,0.0,0.0,0.0,0.16573129594326,1.54314255714417,17.2629127502441,3.81983685493469,0.0614449754357338,0.453905135393143,0.656827688217163,0.17352993786335,14.0497217178345,0.0,0.302769124507904
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,6.125,15.6221981048584,84.8099975585938,-0.164597168564796,0.558733403682709,0.126476287841797,2.51999998092651,1.79999995231628,-0.108617559075356,11.336124420166,0.037992499768734,0.0,88.0400009155273,1.0,7.77965068817139,0.0,0.0,0.0,0.0833333358168602,0.577350258827209,0.5,1.0,0.0166666675359011,0.16666667163372,0.0,0.0298142395913601,2.14913988113403,0.0,0.217491880059242
-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%29,0.0,18.0499992370605,34.2140007019043,155.410003662109,-0.318532943725586,0.930159211158752,-0.120017521083355,8.44444465637207,4.4963264465332,0.164539396762848,43.9893760681152,-0.395425349473953,3.0,916.109985351562,0.0,42.746940612793,2.0,4.0,1.0,0.0453609228134155,1.32572078704834,7.27411651611328,0.721124768257141,0.0261891391128302,0.200232788920403,0.499979764223099,0.0653670728206635,4.38449954986572,1.41421353816986,0.822011291980743
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,7.0,7.77446889877319,17.0699996948242,-0.0563381053507328,0.62628835439682,-0.012733674608171,6.0,6.0,-0.0030517578125,4.33209180831909,-0.00335530028678477,0.0,154.009994506836,4.0,3.33209204673767,0.0,0.0,0.0,0.0,0.0,0.0,5.67623996734619,0.0,0.0,0.0,0.0,0.0,0.0,0.139346495270729
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,7.0,8.85443305969238,56.4599990844727,-0.0776967480778694,0.406741470098495,0.059097658842802,4.16666650772095,2.66666674613953,-0.0777772441506386,7.35654258728027,0.0226941145956516,1.0,79.0400009155273,0.0,4.0517430305481,1.0,0.0,1.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.147364437580109
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,6.0,7.49444532394409,32.6699981689453,-0.0365616530179977,0.496519386768341,0.0336116552352905,3.20000004768372,3.0,-0.0252580642700195,4.8303689956665,-0.00276192044839263,1.0,139.029998779297,0.0,1.33209192752838,1.0,0.0,1.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.061939962208271
-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%29,2.00788974761963,14.4099721908569,35.7489128112793,46.5299987792969,-0.172083809971809,0.860375463962555,-0.156778424978256,4.83555555343628,3.32179927825928,0.15294186770916,31.4449653625488,0.00575218442827463,1.0,783.049987792969,5.0,28.8032245635986,0.0,2.0,0.0,0.534517824649811,2.87827062606812,1.77103018760681,4.25141477584839,0.363080412149429,0.611966192722321,0.873700141906738,0.332137167453766,8.66465663909912,0.0,0.428459763526917
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0,9.2421875,15.1344566345215,39.1599998474121,-0.0528492480516434,0.865033209323883,-0.0140511747449636,3.53875231742859,1.546875,-0.0224783755838871,22.660737991333,0.0356923528015614,0.0,443.019989013672,10.0,16.3838348388672,0.0,0.0,0.0,0.37359693646431,0.894173979759216,5.14592981338501,7.31527996063232,0.110759600996971,0.648104131221771,0.191638320684433,0.144879311323166,14.2854290008545,0.0,0.133056908845901
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,6.0,8.26891422271729,37.3800010681152,-0.0678412094712257,0.90482097864151,0.0813138857483864,2.22222232818604,3.0,-0.0542560070753098,5.32836771011353,0.0,0.0,91.0400009155273,0.0,0.0,0.0,0.0,1.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0815666615962982
-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%2C1-4H3,3.03957056999207,19.0476188659668,37.9383811950684,63.9700012207031,-0.349520891904831,0.874138176441193,0.097629152238369,9.20918369293213,7.70511293411255,0.0938657894730568,37.040454864502,-0.293636471033096,3.0,1516.06005859375,5.0,35.0936393737793,0.0,1.0,0.0,0.0833333358168602,2.29183745384216,0.793700516223907,5.152099609375,0.0277777779847383,0.100592233240604,0.433012694120407,0.0252291187644005,7.09485530853271,0.0,0.528229415416718
-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%2C1-3H3,1.44224953651428,16.3718814849854,21.4944458007812,,-0.188120171427727,0.764633178710938,-0.10517455637455,7.85204076766968,4.4963264465332,0.245501697063446,31.6017646789551,-0.151039093732834,2.0,1469.03002929688,9.0,30.6572933197021,0.0,0.0,1.0,0.20412415266037,1.3896895647049,0.5,14.7575902938843,0.0569202154874802,0.102062076330185,0.488641947507858,0.0284601077437401,8.09352588653564,0.16666667163372,0.346744775772095
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,1.3731781244278,12.0,15.4033708572388,82.3300018310547,-0.188544556498528,0.735043287277222,0.0662395134568214,6.50887584686279,5.32544374465942,-0.0458924546837807,16.4600296020508,-0.0348978824913502,2.0,352.059997558594,1.0,14.1548585891724,2.0,0.0,1.0,0.0,0.810617208480835,0.333333343267441,0.25,0.0,0.0,0.117851130664349,0.0,1.89148318767548,1.41421353816986,0.348159313201904
-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%2B1,0.0,13.4320983886719,20.4033718109131,,-0.151437699794769,0.914094746112823,0.0203722715377808,6.25,3.72889423370361,-0.00092504604253918,24.4324111938477,-0.124864645302296,2.0,817.059997558594,5.0,22.5710258483887,0.0,2.0,1.0,0.334369868040085,1.15082406997681,2.24957680702209,8.1850233078003,0.0887164399027824,0.334931492805481,0.164266422390938,0.0786565616726875,8.36483192443848,1.0,0.340355277061462
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,4.0,19.4255065917969,0.0,-0.0043382914736867,0.566563844680786,-0.00867658294737339,3.0,4.0,0.0043382914736867,8.71275329589844,0.0,0.0,3.01999998092651,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0173531658947468
-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%2B1,2.71137595176697,38.2360649108887,64.6222991943359,131.75,-0.370806515216827,0.944466829299927,0.061837837100029,17.4798278808594,10.5217390060425,0.0136310057714581,88.9937286376953,0.0157150253653526,4.0,5582.10009765625,25.0,88.6613540649414,0.0,0.0,1.0,0.435395419597626,4.70675182342529,8.14331722259521,0.0,0.143186122179031,0.452560126781464,1.19935870170593,0.163336232304573,45.8561210632324,0.0,0.628030180931091
-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%29,0.0,28.0193901062012,61.8479270935059,229.710006713867,-0.334137707948685,0.893566191196442,0.0176456142216921,10.2849998474121,6.02770090103149,-0.154966369271278,87.10205078125,0.0932216495275497,0.0,1514.15002441406,16.0,89.3111724853516,1.0,0.0,0.0,0.252291202545166,5.54823064804077,12.8613319396973,9.74168682098389,0.0907095670700073,0.527537286281586,1.5820347070694,0.17900425195694,25.0843715667725,0.0,0.804372847080231
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,12.0714282989502,37.3448333740234,51.3800010681152,-0.397071927785873,0.716443955898285,0.344842195510864,5.77777767181396,3.27272725105286,-0.114247798919678,31.7766342163086,-0.287226319313049,7.0,659.070007324219,0.0,33.3348693847656,0.0,1.0,1.0,0.0721687823534012,0.946923434734344,0.0,6.77558326721191,0.0433229357004166,0.174230858683586,0.27629292011261,0.0699819251894951,0.0,0.5,0.477108985185623
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.669432938098907,8.59171581268311,13.5489377975464,18.4599990844727,-0.235097572207451,0.78868567943573,0.0804841443896294,3.80622839927673,1.85950410366058,0.0111519182100892,15.3283681869507,-0.0127060227096081,2.0,397.019989013672,6.0,10.9962759017944,0.0,1.0,0.0,0.234708055853844,0.537457466125488,1.65096366405487,5.57554531097412,0.0580769516527653,0.310301214456558,0.0833333358168602,0.0647992268204689,8.83114051818848,0.0,0.304060280323029
-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%2C3-6H2,0.0,15.3900003433228,24.3122978210449,115.099998474121,-0.312102168798447,0.88420981168747,-0.0802818983793259,7.13580226898193,3.98615908622742,0.308429807424545,30.2268962860107,-0.210724323987961,4.0,682.090026855469,3.0,24.373498916626,1.0,0.0,2.0,0.383682519197464,1.22990751266479,0.825481832027435,5.69722318649292,0.11298480629921,0.523541152477264,0.359116762876511,0.107274606823921,6.41287565231323,1.21644043922424,0.587405264377594
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.41421353816986,6.125,8.35998821258545,26.0200004577637,-0.00656501203775406,0.513675391674042,0.00125011580530554,2.51999998092651,1.48760330677032,-0.00265463534742594,8.49855613708496,5.97015277890023e-05,0.0,233.009994506836,5.0,2.16618514060974,0.0,0.0,0.0,0.0833333358168602,0.471404522657394,1.0,3.96540641784668,0.0277777779847383,0.16666667163372,0.16666667163372,0.0438152849674225,4.29827976226807,0.0,0.0158196594566107
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0,6.125,10.2689142227173,52.9000015258789,-0.0410769283771515,0.615347325801849,-0.00952873099595308,2.51999998092651,1.48760330677032,-0.0157069284468889,7.88211250305176,-0.0360031388700008,3.0,200.039993286133,0.0,4.21764993667603,1.0,2.0,1.0,0.201184466481209,0.492799282073975,0.0,1.88988161087036,0.0816496610641479,0.16666667163372,0.0,0.0349240861833096,2.38110160827637,1.0,0.146878257393837
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.894427180290222,12.0,15.8178520202637,93.3600006103516,-0.0735858529806137,0.912031352519989,-0.132113918662071,6.50887584686279,6.25,0.0700886100530624,15.5424184799194,-0.015278541482985,3.0,493.059997558594,0.0,15.3211364746094,1.0,2.0,1.0,0.0,0.901047587394714,0.25,1.19055080413818,0.0,0.0,0.0,0.0,3.18138217926025,1.0,0.335940986871719
-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%29,1.4816472530365,12.055401802063,18.1344566345215,32.5900001525879,-0.0770390778779984,0.877605974674225,0.0131463687866926,4.93827152252197,2.419753074646,0.00584734976291656,25.6644630432129,-0.018114160746336,1.0,752.02001953125,8.0,21.9965553283691,1.0,1.0,0.0,0.37359693646431,1.21787130832672,5.9316611289978,9.72837352752686,0.153896108269691,0.628175258636475,0.191638320684433,0.218667790293694,17.9952964782715,0.0,0.134301453828812
-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%2C1H3,0.70085734128952,19.3263893127441,26.0978755950928,52.5999984741211,-0.373200178146362,0.907110452651978,0.20719438791275,10.7799997329712,6.42804956436157,-0.0427294597029686,35.317195892334,-0.318189740180969,4.0,1430.0400390625,9.0,34.645565032959,0.0,2.0,0.0,0.185395404696465,0.947694182395935,4.32963848114014,16.0009994506836,0.0598527938127518,0.168393835425377,0.248005643486977,0.050458237528801,16.7202339172363,0.0,0.550307333469391
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.5,6.125,8.0,0.0,-0.000279268540907651,0.843566119670868,-0.000278649618849158,3.11111116409302,1.79999995231628,-4.63812102680095e-05,7.0,-2.44767352342024e-06,1.0,268.0,5.0,3.0,,1.0,,0.102062076330185,0.20412415266037,0.0,7.73231601715088,0.0320750139653683,0.0721687823534012,0.0,0.0226804614067078,3.96540641784668,0.0,0.00121357454918325
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.41421353816986,7.11111116409302,10.1344566345215,29.4300003051758,0.0033563687466085,0.563538908958435,-0.0142494114115834,3.23966932296753,1.70414197444916,-0.00345851643942297,11.1627397537231,-0.00454095983877778,0.0,184.020004272461,5.0,6.16246128082275,1.0,0.0,0.0,0.0833333358168602,0.402368932962418,1.0,3.96540641784668,0.0277777779847383,0.142258897423744,0.117851130664349,0.0402003787457943,4.29827976226807,0.0,0.0377203896641731
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,4.0,4.0,0.0,0.0,0.489666193723679,0.0,3.0,4.0,0.0,1.0,0.0,0.0,69.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
-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%2C2-3H3,4.04875373840332,18.3673477172852,27.3234062194824,43.3699989318848,-0.198549151420593,0.81006771326065,0.0211812630295753,6.55785131454468,2.74934911727905,-0.00518210418522358,53.6567344665527,-0.00952187739312649,8.0,2536.03002929688,2.0,49.3246421813965,0.0,8.0,0.0,0.438638031482697,2.56876659393311,6.9050555229187,12.3649597167969,0.368305385112762,1.03485023975372,1.04595506191254,0.773914039134979,22.7578048706055,0.0,0.396180242300034
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,11.484375,23.8472099304199,35.25,-0.0615888610482216,0.855598151683807,-0.013026176020503,5.36507940292358,3.5,-0.0063239554874599,23.5642127990723,-0.0619644075632095,0.0,466.029998779297,12.0,14.7821063995361,0.0,0.0,0.0,0.16666667163372,0.98559856414795,1.53261888027191,8.69190216064453,0.0555555559694767,0.284517794847488,0.0,0.0702150091528893,12.3619976043701,0.0,0.158145248889923
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,7.0,26.9316387176514,0.0,-0.160426452755928,0.61373907327652,-0.168829381465912,1.85185182094574,2.66666674613953,0.126409858465195,28.0140857696533,0.0,0.0,7.05000019073486,0.0,0.0,0.0,0.0,0.0,0.0,1.65470051765442,0.0,0.0,0.0,0.0,0.866025388240814,0.0,0.0,0.0,0.40569195151329
-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%29,0.0,14.9173555374146,25.640588760376,29.1000003814697,-0.211519926786423,0.960477530956268,-0.214725509285927,5.65289258956909,3.12244892120361,0.215412691235542,37.5196762084961,-0.0362984612584114,1.0,644.049987792969,8.0,26.7419090270996,0.0,1.0,0.0,0.37359693646431,2.37977266311646,5.9316611289978,9.72837352752686,0.153896108269691,0.628175258636475,0.80401074886322,0.219937637448311,17.9952964782715,0.0,0.499009341001511
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,4.0,5.90892601013184,34.1399993896484,-0.00135040213353932,0.495076507329941,-0.0424556247889996,1.33333337306976,,0.0,0.0,0.0,0.0,24.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.087612047791481
-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%2C1-3H3,7.74337148666382,19.93359375,34.1957511901855,92.6800003051758,-0.493002206087112,0.636690080165863,0.0223001558333635,7.60183238983154,2.92590022087097,-0.32501631975174,67.1833267211914,0.461525768041611,0.0,1548.07995605469,11.0,73.2762451171875,0.0,0.0,0.0,0.499485075473785,1.97248339653015,27.5482120513916,1.32454168796539,0.160224080085754,1.02427113056183,0.691060602664948,0.251238137483597,14.1603002548218,0.0,1.06453263759613
-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%2C7H2,0.0,10.5155553817749,15.8544330596924,45.560001373291,-0.0746477469801903,0.764125883579254,0.0402817465364933,5.18559551239014,2.53439998626709,-0.0514110624790192,20.9936656951904,0.0421902388334274,4.0,602.039978027344,2.0,18.1871910095215,1.0,4.0,1.0,0.185395404696465,0.469416111707687,1.0,9.53586959838867,0.0893949195742607,0.165963649749756,0.136082768440247,0.0754867568612099,7.35996675491333,1.0,0.137881591916084
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,9.09090900421143,14.0433835983276,80.3899993896484,-0.00785464141517878,0.577421963214874,-0.0252186134457588,3.59999990463257,2.21453285217285,-0.0120617337524891,17.2107582092285,-0.0661006271839142,0.0,179.050003051758,6.0,10.5462961196899,0.0,0.0,0.0,0.0680413842201233,0.971404492855072,1.65096366405487,1.65096366405487,0.0240562614053488,0.175366476178169,0.333333343267441,0.0354054644703865,5.85380077362061,0.0,0.1363325715065
-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%29,0.0,22.6800003051758,39.4400520324707,,-0.274603754281998,0.651632845401764,0.112113937735558,10.3469390869141,6.49750089645386,-0.258172333240509,55.6004219055176,0.0262050144374371,0.0,1180.09997558594,14.0,50.1462745666504,1.0,0.0,0.0,0.253436774015427,2.51230525970459,4.64250040054321,10.931378364563,0.0766792371869087,0.32819864153862,0.580769538879395,0.0830052196979523,16.0254917144775,0.0,0.638088941574097
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.5,9.09090900421143,12.079963684082,27.9599990844727,-0.0194039475172758,0.754510998725891,-0.00125383329577744,4.79289960861206,3.78698229789734,-0.0525638051331043,11.1632966995239,0.0175156276673079,0.0,374.029998779297,6.0,7.83092641830444,2.0,0.0,1.0,0.102062076330185,0.61237245798111,0.0,6.08364343643188,0.0320750139653683,0.0721687823534012,0.0,0.0143443830311298,3.04182171821594,1.41421353816986,0.0909542217850685
-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,0.0,16.84375,27.4212837219238,127.449996948242,-0.126953318715096,,-0.251307457685471,6.48148155212402,3.16534781455994,-0.146527543663979,48.6331558227539,0.230812728404999,0.0,834.070007324219,1.0,44.1858177185059,0.0,12.0,0.0,0.168957859277725,1.96120929718018,15.1241436004639,2.60102272033691,0.0618999414145947,0.533011436462402,0.62265956401825,0.11434417963028,15.9185342788696,0.0,0.730861186981201
-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%2920,0.0,13.4399995803833,98.9020080566406,17.0699996948242,0.113576859235764,0.516901016235352,-0.149102911353111,2.22222232818604,0.449999988079071,-0.709297060966492,273.047332763672,0.187556475400925,0.0,205.110000610352,1.0,258.300506591797,0.0,1.0,0.0,3.57286286354065,4.49102544784546,0.0,0.0,3.82886695861816,10.947527885437,5.66212558746338,11.9094018936157,0.0,0.0,0.650667309761047
-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%2C1H3,1.49918401241302,17.8111991882324,26.4033718109131,75.5999984741211,-0.0238393116742373,0.97254204750061,-0.134345144033432,7.92000007629395,4.15879011154175,-0.0303812120109797,41.7340431213379,0.0746041536331177,0.0,938.059997558594,13.0,37.8409767150879,1.0,0.0,0.0,0.206930264830589,1.59929239749908,6.72347736358643,8.92957592010498,0.0726673752069473,0.435882389545441,0.423946142196655,0.118647456169128,17.8824920654297,0.577350258827209,0.255127787590027
-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%29,4.08059597015381,16.0555553436279,20.3234062194824,46.5299987792969,-0.169066414237022,0.975522100925446,0.0174490232020617,6.96320009231567,5.26748991012573,0.010251346975565,27.3209190368652,0.000887386791873723,3.0,1294.03002929688,4.0,17.6604595184326,0.0,2.0,0.0,0.0680413842201233,2.03019595146179,1.68811810016632,4.92238664627075,0.0240562614053488,0.184195280075073,0.814774572849274,0.0579334497451782,8.35253810882568,0.0,0.331906646490097
-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%2C15H2,0.0,12.055401802063,18.9089260101318,60.1599998474121,-0.0788714662194252,0.814218044281006,-0.00414506532251835,4.59183692932129,1.96000003814697,0.00671388627961278,33.9891052246094,-0.147704586386681,0.0,512.030029296875,10.0,29.6532897949219,0.0,0.0,0.0,0.188411757349968,1.21790635585785,10.4148330688477,6.63059282302856,0.0674590393900871,0.421664476394653,0.425380796194077,0.114565081894398,17.832727432251,0.0,0.264831691980362
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,4.44149208068848,7.11111116409302,9.0,0.0,-0.000931941729504615,0.515122056007385,-0.00120459171012044,2.72222232818604,1.70414197444916,-0.00050750479567796,10.0,-0.000665234925691038,0.0,369.0,3.0,4.0,,0.0,,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0721687823534012,5.85380077362061,0.0,0.00474509876221418
-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%29,1.0,13.0,24.1161251068115,85.4899978637695,-0.189451888203621,0.775708138942719,0.063002422451973,7.40816307067871,6.12244892120361,-0.0110470522195101,19.9023017883301,-0.148000985383987,3.0,420.070007324219,0.0,19.8262481689453,2.0,1.0,1.0,0.0,0.810617208480835,0.333333343267441,1.10520946979523,0.0,0.0,0.117851130664349,0.0,2.24957680702209,1.41421353816986,0.351063847541809
-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%2C5-6H2,0.0,15.5232000350952,26.6468143463135,110.379997253418,-0.118472687900066,0.662061035633087,-0.262093782424927,5.25,2.25921511650085,0.176053449511528,52.0792541503906,0.121241338551044,2.0,1059.06005859375,9.0,42.7558479309082,0.0,1.0,0.0,0.410886287689209,2.37328267097473,12.7888317108154,4.299147605896,0.20584724843502,1.04570031166077,0.767676472663879,0.373236387968063,18.8937854766846,0.0,0.488663256168365
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,3.0,46.2580909729004,0.0,-0.0118375355377793,0.7523393034935,-0.00281726010143757,2.0,0.0,0.0,0.0,0.0,1.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0293095912784338
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,3.67871379852295,15.0588235855103,20.8178520202637,68.1999969482422,-0.305740475654602,0.775420188903809,0.128591746091843,7.43801641464233,5.01760005950928,-0.0389895476400852,27.036413192749,-0.0879008546471596,0.0,689.059997558594,6.0,24.0400447845459,1.0,1.0,1.0,0.0833333358168602,1.21298611164093,2.52506470680237,3.96540641784668,0.0277777779847383,0.117851130664349,0.25,0.0226804614067078,5.91147565841675,1.0,0.459387540817261
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,3.20000004768372,5.77446889877319,13.1400003433228,-0.0772636160254478,0.343233495950699,0.0034948168322444,1.44000005722046,0.639999985694885,0.0,0.0,0.0,2.0,101.01000213623,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,0.0,0.0,0.147537589073181
-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%29,1.56385934352875,13.9591836929321,23.2323341369629,76.0699996948242,-0.361610144376755,0.840733528137207,0.0200838837772608,5.41311120986938,2.38016533851624,-0.372177600860596,37.649845123291,0.454792648553848,2.0,747.059997558594,6.0,36.2536315917969,0.0,0.0,0.0,0.267583131790161,1.43403172492981,8.85754203796387,2.85294985771179,0.0843168050050735,0.465643167495728,0.500147879123688,0.150603219866753,13.104603767395,0.0,0.780692458152771
-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%29,0.0,12.4567470550537,17.7999401092529,,-0.0563267841935158,0.83523541688919,-0.0625165328383446,6.07438039779663,3.76923084259033,-0.0144907310605049,22.7141990661621,0.0242915917187929,2.0,784.049987792969,6.0,16.2432613372803,2.0,3.0,0.0,0.170103460550308,0.89516818523407,2.18224716186523,6.93297576904297,0.0737416818737984,0.256364077329636,0.117851130664349,0.0778678804636002,7.89757919311523,0.0,0.208152368664742
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,4.16666650772095,12.847728729248,63.189998626709,-0.111370421946049,0.734724938869476,0.0383092723786831,1.63265311717987,0.979591846466064,-0.00447946460917592,5.33957052230835,0.0,2.0,114.029998779297,0.0,0.0,1.0,0.0,0.0,0.144337564706802,0.288675129413605,0.0,1.0,0.0750000029802322,0.0,0.0,0.0,1.0,0.0,0.155081227421761
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,10.0,13.4033708572388,96.9800033569336,-0.13923205435276,0.659550905227661,0.0976844355463982,5.76000022888184,4.48000001907349,-0.111065544188023,12.7403774261475,0.0899481326341629,3.0,234.059997558594,0.0,10.8779554367065,1.0,1.0,1.0,0.0,0.5,0.0,2.38110160827637,0.0,0.0,0.16666667163372,0.0,1.04004192352295,1.0,0.243824675679207
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,2.14913988113403,10.0,48.5637664794922,0.0,-0.0612578578293324,0.628272354602814,-6.364424189087e-05,4.0,3.11111116409302,0.000172497937455773,43.0394058227539,-0.0604181848466396,0.0,54.0499992370605,1.0,35.1359329223633,0.0,0.0,0.0,0.0,1.05156683921814,3.96540641784668,0.0,0.0,0.0,0.496011286973953,0.0,0.0,0.0,0.148995578289032
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,9.09090900421143,14.0433835983276,80.3899993896484,0.00111918337643147,0.727836012840271,-0.0298900306224823,3.59999990463257,2.21453285217285,-0.0702929496765137,17.2107582092285,-0.0121892811730504,0.0,179.050003051758,6.0,13.9017562866211,,0.0,,0.0680413842201233,0.993793487548828,1.65096366405487,1.65096366405487,0.0240562614053488,0.175366476178169,0.232307806611061,0.0354054644703865,5.85380077362061,0.0,0.141830280423164
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,6.0,7.85443305969238,56.4599990844727,-0.0806895345449448,0.754055917263031,0.0653918832540512,3.20000004768372,3.0,-0.091814711689949,5.19035720825195,0.0310735702514648,0.0,34.0400009155273,0.0,1.55346596240997,1.0,0.0,1.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.152077585458755
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,1.5,7.0,13.847728729248,54.4000015258789,-0.158222705125809,0.730008721351624,0.127835690975189,3.06122446060181,2.66666674613953,-0.0897039845585823,11.5079116821289,0.0295907892286777,0.0,214.029998779297,0.0,2.0,1.0,0.0,1.0,0.0,0.569035589694977,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.5,0.18100044131279
-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%29,0.0,16.84375,31.89111328125,130.710006713867,-0.177051872014999,0.772310554981232,-0.0160994585603476,7.71349859237671,3.92561984062195,0.042565830051899,45.7177848815918,-0.0482301823794842,3.0,1059.07995605469,7.0,38.3542404174805,1.0,1.0,0.0,0.274971663951874,1.30274939537048,6.07259321212769,7.03273344039917,0.150389090180397,0.528555750846863,0.386082768440247,0.188246607780457,13.9972095489502,0.536342144012451,0.36421200633049
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,17.0,25.7482891082764,54.5699996948242,-0.579319775104523,0.821676850318909,0.583196222782135,11.1111106872559,9.67901229858398,-0.310027956962585,26.721622467041,-0.000262431451119483,9.0,1577.05004882812,0.0,26.721622467041,0.0,6.0,0.0,0.0,0.926776707172394,0.0,8.99300861358643,0.0,0.0,0.0,0.0,0.0,0.0,0.550389409065247
-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%2C1H3,0.846259415149689,16.84375,23.8544330596924,45.560001373291,-0.0674428567290306,0.784782648086548,0.0217650923877954,8.203125,4.30839014053345,-0.0160179641097784,34.8274803161621,-0.00240870774723589,0.0,1059.0400390625,13.0,27.4951095581055,1.0,0.0,1.0,0.234708055853844,1.07590913772583,3.10267162322998,17.3592090606689,0.0741894543170929,0.358413755893707,0.253933906555176,0.0870464593172073,19.2660350799561,0.63245552778244,0.128704473376274
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,6.0,18.2188854217529,0.0,-0.147717878222466,0.611274480819702,-0.0974597111344337,1.63265311717987,5.33333349227905,0.0759299248456955,14.0070428848267,0.0,1.0,19.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.338495314121246
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,7.11111116409302,10.9089260101318,34.1399993896484,0.000768145197071135,0.563629269599915,-0.0163359250873327,3.23966932296753,2.0,-0.0120759401470423,10.660737991333,-0.000895114382728934,0.0,124.029998779297,6.0,6.49455308914185,,0.0,,0.102062076330185,0.5,0.0,6.08364343643188,0.0320750139653683,0.0589255653321743,0.16666667163372,0.0143443830311298,3.04182171821594,0.0,0.0571355521678925
-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%2C1-3H3,2.14474034309387,14.0625,18.6833953857422,72.7200012207031,-0.0804924666881561,0.804325938224792,-0.0697846859693527,5.55765581130981,5.26446294784546,0.0604919455945492,21.7122039794922,-0.0736322179436684,1.0,985.039978027344,5.0,20.4314842224121,0.0,1.0,0.0,0.0680413842201233,2.54037928581238,2.94168281555176,2.24957680702209,0.0240562614053488,0.175366476178169,0.117851130664349,0.0354054644703865,8.81719398498535,0.0,0.264421671628952
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.0,7.11111116409302,17.7566547393799,,-0.0655553415417671,0.784060537815094,0.017064917832613,2.72222232818604,1.70414197444916,-0.0702171847224236,14.6355266571045,-0.0103435898199677,1.0,124.059997558594,0.0,7.13110399246216,0.0,0.0,0.0,0.185892507433891,0.788675129413605,0.5,0.0,0.118401698768139,0.20412415266037,0.16666667163372,0.0735943987965584,1.41421353816986,0.333333343267441,0.191486939787865
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,6.125,10.2689142227173,41.9000015258789,-0.114698752760887,0.622421741485596,-0.0674794390797615,3.11111116409302,1.79999995231628,0.0658413767814636,8.55002021789551,-0.0525126047432423,4.0,200.039993286133,0.0,4.21764993667603,1.0,0.0,1.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.0456435456871986,0.0721687823534012,0.0,0.020412415266037,0.0,1.0,0.246514722704887
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,5.76000022888184,9.77446937561035,13.1400003433228,-0.0684775412082672,0.669159293174744,-0.00928083527833223,2.31952667236328,0.996539771556854,0.00477154599502683,9.66418361663818,0.000461352872662246,2.0,252.009994506836,5.0,4.33209180831909,,1.0,,0.25,0.333333343267441,1.0,6.86171770095825,0.0867033451795578,0.294627815485001,0.0833333358168602,0.0820131227374077,6.6689920425415,0.0,0.145050957798958
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,9.0,10.4944448471069,32.6699981689453,-0.0322722084820271,0.784304082393646,0.0289655271917582,6.125,4.5,-0.021219402551651,9.32892513275146,-0.00431462144479156,4.0,412.029998779297,0.0,7.99655437469482,1.0,2.0,1.0,0.0,0.20412415266037,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,1.0,0.058386106044054
-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%2C1-4H3,3.11060929298401,15.3900003433228,19.7199764251709,6.48000001907349,-0.112346433103085,0.635734438896179,0.0193568989634514,7.13580226898193,4.5,0.0122478641569614,26.6647415161133,0.00971546303480864,1.0,1422.02001953125,10.0,20.3323707580566,0.0,1.0,2.0,0.16666667163372,1.40824830532074,1.53261888027191,11.8767204284668,0.0555555559694767,0.214076176285744,0.333333343267441,0.0641289129853249,14.3116302490234,0.0,0.166427701711655
-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%2C6H2,0.0,10.5155553817749,16.6289024353027,55.7299995422363,-0.0453727915883064,0.769228041172028,0.0108600566163659,4.67999982833862,2.34319519996643,-0.0507097020745277,20.4916648864746,0.0264736991375685,4.0,547.049987792969,2.0,18.685188293457,1.0,3.0,1.0,0.234708055853844,0.75809121131897,1.0,7.57547664642334,0.13458089530468,0.359116762876511,0.136082768440247,0.137203335762024,6.88320255279541,0.894427180290222,0.15338571369648
-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%29,0.0,12.4567470550537,26.3055934906006,132.679992675781,-0.326386094093323,,0.0941291823983192,5.55765581130981,3.02972650527954,0.015651723369956,26.7674541473389,-0.0442486554384232,0.0,244.080001831055,0.0,27.6612510681152,1.0,4.0,0.0,0.287457466125488,1.03745746612549,2.52506470680237,1.68811810016632,0.107108667492867,0.474854648113251,0.25,0.114507332444191,6.43187379837036,0.338061690330505,0.50411731004715
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,4.0,12.4872226715088,9.22999954223633,-0.183451265096664,0.528099417686462,0.0894276946783066,3.0,4.0,-0.0217280369251966,2.95173740386963,0.0,1.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.231503203511238
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,1.78885436058044,11.0,14.0433835983276,66.8099975585938,-0.0683930963277817,0.68603378534317,-0.106270141899586,5.625,6.40000009536743,0.0788701996207237,12.4358568191528,-0.101844497025013,2.0,290.049987792969,2.0,13.7676706314087,1.0,0.0,1.0,0.0,1.0206207036972,0.25,0.5,0.0,0.0,0.0,0.0,2.30940103530884,1.0,0.331898510456085
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,6.0,22.9744453430176,37.2999992370605,-0.10978115350008,0.640151858329773,-0.157440677285194,2.22222232818604,3.0,0.100744463503361,15.7279424667358,0.0,0.0,19.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.332954734563828
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.669432938098907,8.59171581268311,13.5489377975464,18.4599990844727,-0.233780384063721,0.829864978790283,0.0791313424706459,3.80622839927673,1.85950410366058,0.00869257375597954,15.3283681869507,-0.00417374027892947,3.0,493.019989013672,5.0,10.9962759017944,0.0,2.0,0.0,0.234708055853844,0.537457466125488,1.65096366405487,5.57554531097412,0.0580769516527653,0.310301214456558,0.0833333358168602,0.0647992268204689,8.83114051818848,0.0,0.301699161529541
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.965489387512207,8.10000038146973,11.4944448471069,61.2700004577637,-0.0911379382014275,0.777408599853516,-0.0213753432035446,3.40828394889832,1.99111115932465,0.0269944109022617,13.8823909759521,-0.0351531729102135,0.0,310.029998779297,6.0,8.19063568115234,0.0,0.0,0.0,0.0680413842201233,0.6910440325737,1.65096366405487,1.65096366405487,0.0240562614053488,0.184195280075073,0.117851130664349,0.0375987067818642,5.85380077362061,0.0,0.186346635222435
-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%2C16-17H2,0.0,13.4320983886719,33.1454849243164,52.0400009155273,-0.0219810679554939,0.660817742347717,-0.0463068820536137,5.76000022888184,3.48444437980652,0.0321035832166672,37.3562355041504,-0.00403363490477204,1.0,628.039978027344,10.0,24.1393203735352,0.0,1.0,0.0,0.136082768440247,1.35105729103088,4.50854015350342,7.25204372406006,0.0481125228106976,0.368390560150146,0.333333343267441,0.116352938115597,15.8385400772095,0.0,0.0922558382153511
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.200000002980232,10.0,12.6289024353027,76.75,-0.112798593938351,0.771980822086334,0.0917155742645264,5.76000022888184,4.48000001907349,-0.083014041185379,12.4082860946655,0.0257974360138178,3.0,310.049987792969,0.0,10.4906749725342,1.0,2.0,1.0,0.0,0.5,0.0,2.38110160827637,0.0,0.0,0.16666667163372,0.0,1.04004192352295,1.0,0.157817542552948
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,2.40685200691223,8.10000038146973,11.1344566345215,35.25,-0.0918105766177177,0.792839884757996,0.00808273255825043,3.40828394889832,1.99111115932465,0.00743920495733619,13.1627397537231,-0.039257850497961,0.0,351.019989013672,5.0,6.8303689956665,0.0,0.0,0.0,0.0680413842201233,0.675528645515442,1.65096366405487,1.65096366405487,0.0240562614053488,0.184195280075073,0.16666667163372,0.0477660782635212,5.85380077362061,0.0,0.16592912375927
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,2.30619406700134,14.0625,26.0361614227295,35.5299987792969,-0.230215713381767,0.757385015487671,-0.0790661796927452,6.07438039779663,4.42361116409302,0.168839812278748,28.7770557403564,-0.107814475893974,1.0,721.039978027344,6.0,20.6121978759766,0.0,0.0,0.0,0.0833333358168602,1.74740028381348,0.793700516223907,3.30917620658875,0.0277777779847383,0.142258897423744,0.492799282073975,0.0428372696042061,6.24414920806885,0.0,0.446959018707275
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,13.0,14.4944448471069,32.6699981689453,-0.0322742648422718,0.507854998111725,0.0289573762565851,10.0833330154419,8.33333301544189,-0.0211942940950394,13.3289251327515,-0.00434269802644849,8.0,1000.03002929688,0.0,12.3289251327515,1.0,6.0,1.0,0.0,0.20412415266037,0.0,9.65811824798584,0.0,0.0,0.0,0.0,0.0,1.0,0.0583857148885727
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,7.11111116409302,17.4327297210693,52.0400009155273,-0.0117154391482472,0.608439147472382,-0.0168144591152668,2.72222232818604,1.70414197444916,-0.00374627718701959,17.0104885101318,-0.010968217626214,0.0,184.029998779297,6.0,6.64409589767456,0.0,0.0,0.0,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0550550147891045,5.85380077362061,0.0,0.0609119385480881
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,1.31037068367004,7.11111116409302,10.5489377975464,40.4599990844727,-0.0269777867943048,0.691861689090729,-0.0638048350811005,2.72222232818604,1.70414197444916,0.0323517434298992,12.1028366088867,0.00304809585213661,0.0,217.020004272461,5.0,4.99627590179443,0.0,0.0,0.0,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0455728359520435,5.85380077362061,0.0,0.122534051537514
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,6.0,13.9738206863403,35.5299987792969,-0.445845037698746,,0.371464520692825,3.20000004768372,3.0,-0.193221598863602,5.32836771011353,0.0346191860735416,0.0,91.0400009155273,0.0,1.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.465965896844864
-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%29,1.67081260681152,12.055401802063,18.4399528503418,,-0.186243087053299,0.92533951997757,0.120791390538216,4.93827152252197,2.29072308540344,-0.0433683693408966,28.0218410491943,0.0065618297085166,0.0,689.039978027344,7.0,20.5232849121094,0.0,0.0,1.0,0.438349395990372,1.06423509120941,4.20685720443726,8.56995296478271,0.121272623538971,0.597037613391876,0.366024911403656,0.122438780963421,11.1945810317993,0.81649661064148,0.212785378098488
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,9.0,11.2689142227173,52.9000015258789,-0.0607579573988914,0.811522126197815,-0.0140302442014217,6.125,4.5,0.0263093709945679,9.71620559692383,-0.0614690110087395,3.0,252.039993286133,1.0,8.71592712402344,1.0,0.0,1.0,0.0,0.20412415266037,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,1.0,0.15898697078228
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,1.0,2.25,4.77446889877319,12.5299997329712,-0.0811988413333893,0.937525689601898,-0.00624010059982538,0.479999989271164,0.444444447755814,0.0,0.0,0.0,1.0,88.0100021362305,0.0,0.0,0.0,1.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.174877882003784
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.965489387512207,12.0,15.8178520202637,98.9899978637695,-0.0817853286862373,0.963523209095001,-0.267679393291473,6.50887584686279,6.25,0.0928576365113258,16.3720760345459,0.0839372277259827,2.0,397.059997558594,1.0,11.6841993331909,1.0,1.0,0.0,0.0,0.879652798175812,1.10520946979523,0.5,0.0,0.0,0.16666667163372,0.0,2.94168281555176,0.0,0.468659460544586
-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%2C1H3,0.365148365497589,13.0666666030884,17.6289024353027,65.7900009155273,-0.105050474405289,0.730902850627899,0.0438708811998367,7.30246925354004,5.03999996185303,-0.0698045045137405,19.3252010345459,0.0187144260853529,3.0,690.049987792969,2.0,15.0482978820801,1.0,3.0,1.0,0.102062076330185,0.6910440325737,1.0,7.29830408096313,0.0248451996594667,0.0589255653321743,0.117851130664349,0.0143443830311298,6.55071020126343,0.755928933620453,0.221764966845512
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,6.125,10.2689142227173,66.2399978637695,-0.232659354805946,0.46042075753212,0.204133242368698,2.51999998092651,1.79999995231628,-0.158524662256241,8.66073799133301,0.0489036701619625,0.0,88.0400009155273,1.0,4.66002702713013,0.0,0.0,0.0,0.0833333358168602,0.577350258827209,0.5,1.0,0.0166666675359011,0.16666667163372,0.0,0.01490711979568,2.14913988113403,0.0,0.276294201612473
-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%29,1.15470051765442,13.4320983886719,21.5378284454346,107.150001525879,-0.234938621520996,0.85552591085434,-0.0896420702338219,5.76000022888184,3.48444437980652,0.213913664221764,25.3413372039795,-0.0499969944357872,1.0,512.080017089844,3.0,19.5431289672852,2.0,1.0,1.0,0.411866188049316,1.39516818523407,1.55034387111664,2.10257887840271,0.112196035683155,0.523541152477264,0.284517794847488,0.0852115377783775,5.89347696304321,1.33748066425323,0.448953568935394
-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%2C1H3,1.19055080413818,17.3553714752197,29.8472099304199,12.4700002670288,-0.149667173624039,0.632685244083405,-0.101993225514889,9.90397834777832,6.328125,0.203186631202698,30.3243846893311,-0.0878813937306404,4.0,1516.03002929688,11.0,28.3983058929443,0.0,1.0,1.0,0.20412415266037,0.810617208480835,0.793700516223907,19.996166229248,0.0641500279307365,0.144337564706802,0.117851130664349,0.0357750318944454,11.8647785186768,0.0,0.291793048381805
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,10.5155553817749,14.7199764251709,24.7199993133545,0.000355407071765512,0.623846888542175,-0.0415356457233429,5.77777767181396,3.59183669090271,-0.00281815812923014,16.3294811248779,0.00767384842038155,0.0,443.019989013672,12.0,10.9971113204956,2.0,0.0,0.0,0.20412415266037,0.40824830532074,0.333333343267441,12.7378730773926,0.0641500279307365,0.144337564706802,0.0,0.0286887660622597,7.16293048858643,0.0,0.0671116709709167
-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,0.0,14.4099721908569,64.2765197753906,0.0,-0.0236948952078819,0.752074420452118,-0.0874064490199089,5.55102062225342,2.65927982330322,0.019843515008688,90.1753387451172,0.0243219211697578,0.0,223.059997558594,10.0,62.8463554382324,0.0,0.0,0.0,0.111111111938953,1.51337039470673,11.2405834197998,2.40685200691223,0.0416666679084301,0.397483348846436,0.707078158855438,0.162570014595985,12.0374526977539,0.0,0.174161672592163
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,6.0,21.4255065917969,0.0,-0.0503204874694347,0.693940103054047,-3.27980269503314e-05,5.0,5.33333349227905,0.0264205373823643,6.90347480773926,-0.0490519925951958,2.0,91.0199966430664,2.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,0.0,0.0,0.0,0.0981695801019669
-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%29,5.373779296875,11.1111106872559,17.079963684082,,-0.0559592358767986,0.672187089920044,0.00576782831922174,4.03292179107666,1.67521369457245,-0.0591857060790062,29.8280372619629,0.0498686246573925,0.0,985.030029296875,5.0,24.7170867919922,0.0,2.0,0.0,0.33052721619606,1.21379792690277,10.8793230056763,3.96540641784668,0.151780605316162,0.722711324691772,0.451980829238892,0.310428500175476,8.77423095703125,0.0,0.133231282234192
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,7.11111116409302,11.1599283218384,107.639999389648,-0.219010308384895,0.566714465618134,0.25616443157196,2.72222232818604,2.0,-0.228743344545364,10.4956674575806,0.0794921293854713,0.0,153.059997558594,0.0,8.15992832183838,0.0,0.0,0.0,0.0680413842201233,0.866025388240814,1.5,0.0,0.015625,0.20412415266037,0.0,0.0234375,0.0,0.0,0.224194183945656
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.0,46.2580909729004,0.0,-0.00670298840850592,0.793355107307434,-0.00154212629422545,2.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0164902284741402
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.0,10.7127532958984,0.0,-0.0112892696633935,0.716221928596497,-0.00265132472850382,2.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,4.16666650772095,6.0,0.0,0.0,0.282414197921753,0.0,2.22222232818604,1.33333337306976,0.0,3.0,0.0,0.0,114.0,6.0,0.0,,0.0,,0.125,0.0,0.0,9.1254653930664,0.0370370373129845,0.0,0.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,1.0,5.14285707473755,8.54893779754639,26.2999992370605,-0.153966680169106,0.693903207778931,0.0748017728328705,1.23966944217682,0.666666686534882,-0.0572047531604767,6.66045999526978,0.0,1.0,183.020004272461,0.0,0.0,0.0,0.0,0.0,0.433012694120407,1.2546010017395,0.0,0.0,0.131094351410866,0.144337564706802,0.492799282073975,0.0294627826660872,0.5,0.0,0.272739320993423
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,1.0,10.0,13.0433835983276,73.129997253418,-0.0702354088425636,0.524158954620361,-0.0694987028837204,5.76000022888184,5.53086423873901,0.0811028182506561,11.2696714401245,-0.0802550092339516,3.0,351.049987792969,0.0,11.6014852523804,1.0,1.0,1.0,0.0,0.61237245798111,0.0,1.65096366405487,0.0,0.0,0.0,0.0,1.31037068367004,1.0,0.240894138813019
-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%2C1-4H3,7.42786931991577,17.4156379699707,26.6833953857422,38.7700004577637,-0.210522040724754,,-0.0990970209240913,6.3106575012207,2.82333326339722,-0.232138082385063,52.3180313110352,0.530371069908142,0.0,1564.0400390625,3.0,53.0325355529785,0.0,9.0,1.0,0.224656850099564,2.55581068992615,13.1870088577271,5.80259275436401,0.0768057405948639,0.607585906982422,0.546985328197479,0.170689880847931,17.2723503112793,0.0,0.557066082954407
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.0,4.0,5.13445711135864,44.0800018310547,-0.0441818237304688,0.87976336479187,-0.00407429318875074,1.33333337306976,,0.0,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0965122357010841
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,10.0833330154419,58.2765197753906,0.0,-3.46944695195361e-18,0.374626159667969,-0.0946522802114487,3.3950617313385,1.5625,-0.0473261401057243,90.6973724365234,3.46944695195361e-18,0.0,12.0600004196167,6.0,69.986946105957,0.0,0.0,0.0,0.0370370373129845,1.15470051765442,9.1254653930664,0.0,0.015625,0.222222223877907,0.666666686534882,0.106302507221699,0.0,0.0,0.189304560422897
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,6.125,23.4255065917969,0.0,-0.0152897946536541,0.551628649234772,-0.00233003846369684,2.51999998092651,1.79999995231628,-0.00136178592219949,14.8069496154785,-0.0231314580887556,0.0,88.0199966430664,6.0,5.90347480773926,0.0,0.0,0.0,0.0833333358168602,0.577350258827209,0.333333343267441,3.30192732810974,0.0277777779847383,0.16666667163372,0.0,0.0629940778017044,5.65685415267944,0.0,0.0509229935705662
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,6.0,12.0081768035889,0.0,-0.111502200365067,0.515426516532898,-0.1672533005476,2.22222232818604,3.0,0.111502200365067,10.0081768035889,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.3345066010952
-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%2C1-6H3,6.3576922416687,22.0416660308838,25.5489387512207,26.2999992370605,-0.17776820063591,0.688793659210205,0.0595415756106377,10.87109375,8.79238796234131,-0.0149074355140328,31.6641845703125,-0.0144465304911137,4.0,2584.02001953125,6.0,27.9962768554688,0.0,3.0,0.0,0.0589255653321743,2.38962864875793,1.97008371353149,10.9012756347656,0.0441941730678082,0.218443363904953,0.367851138114929,0.158098042011261,12.6900701522827,0.0,0.283362030982971
-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%2C1-2H3,3.15561699867249,16.3718814849854,21.5489387512207,40.4599990844727,-0.0354328788816929,0.878959596157074,-0.0208534728735685,7.85204076766968,4.25,-0.00503200432285666,31.3283672332764,-0.00484115490689874,2.0,1301.02001953125,10.0,28.6641845703125,0.0,2.0,0.0,0.16666667163372,1.18284916877747,5.00828838348389,12.1977014541626,0.0555555559694767,0.262891709804535,0.191638320684433,0.0526229776442051,21.1690063476562,0.0,0.112795472145081
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0,9.09090900421143,36.4616661071777,46.5299987792969,-0.27748766541481,0.662602543830872,0.224535048007965,3.1640625,1.60000002384186,-0.34016889333725,34.5669479370117,0.0751860663294792,0.0,86.0599975585938,1.0,46.0954704284668,0.0,0.0,0.0,0.281063169240952,1.10829901695251,6.33538293838501,0.0,0.0756222903728485,0.462506860494614,0.389911323785782,0.106373578310013,0.0,0.0,0.499897450208664
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.81649661064148,10.0833330154419,14.2689142227173,49.7400016784668,-0.0959643051028252,0.770447015762329,0.0642026141285896,4.88888883590698,2.77777767181396,-0.0894711911678314,17.7124824523926,0.0298760123550892,0.0,268.040008544922,5.0,13.4354858398438,1.0,0.0,1.0,0.102062076330185,0.594819009304047,1.0,6.08364343643188,0.0320750139653683,0.0589255653321743,0.232307806611061,0.0160375069826841,4.74510288238525,1.0,0.184992045164108
-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%2C1-2H3,3.78969693183899,12.4567470550537,16.7199764251709,52.0400009155273,-0.0131299579516053,0.761363327503204,0.00250134104862809,5.10416650772095,2.83111119270325,-0.00530712259933352,24.9971122741699,4.7607423766749e-05,0.0,849.02001953125,8.0,16.3323707580566,0.0,0.0,0.0,0.136082768440247,1.27614235877991,5.26933193206787,5.46963167190552,0.0481125228106976,0.350732952356339,0.416666656732559,0.0999465584754944,15.0080585479736,0.0,0.0316393189132214
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,3.41278743743896,12.4567470550537,19.4033718109131,84.7399978637695,-0.181241571903229,,-0.102529749274254,5.10416650772095,3.02972650527954,0.265766769647598,25.3171653747559,-0.218448951840401,0.0,436.059997558594,0.0,22.1558494567871,0.0,6.0,0.0,0.20412415266037,1.41068363189697,3.95055055618286,0.965489387512207,0.0466586165130138,0.446958005428314,0.25,0.071328766644001,6.12046384811401,0.400000005960464,0.378622680902481
-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%2C1-6H3,7.52207231521606,25.2622222900391,34.7812728881836,105.529998779297,-0.495826661586761,0.63857227563858,-0.0725586116313934,10.0799999237061,5.25777769088745,-0.0712261125445366,60.7914581298828,0.242607608437538,4.0,3157.080078125,2.0,57.5659294128418,0.0,4.0,1.0,0.383276641368866,3.27943897247314,5.91002893447876,4.49389934539795,0.225366085767746,0.594116032123566,2.00703620910645,0.301487296819687,11.9873542785645,0.0,1.01156651973724
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.81712055206299,12.0,32.3282470703125,60.6300010681152,-0.0807284787297249,0.84084701538086,0.0329166315495968,6.50887584686279,5.32544374465942,-0.0232883598655462,30.0654010772705,-0.0205881763249636,3.0,493.040008544922,1.0,21.4668483734131,0.0,0.0,1.0,0.0,0.810617208480835,0.333333343267441,0.94494080543518,0.0,0.0,0.117851130664349,0.0,2.48111128807068,0.0,0.125866040587425
-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%2C1H3,0.365148365497589,13.0666666030884,17.6289024353027,62.6300010681152,-0.103478603065014,0.77712881565094,0.0247149765491486,7.30246925354004,5.03999996185303,-0.0802186280488968,19.3252010345459,0.0280497316271067,3.0,574.049987792969,3.0,15.0482978820801,1.0,2.0,1.0,0.102062076330185,0.6910440325737,1.0,7.29830408096313,0.0248451996594667,0.0589255653321743,0.117851130664349,0.0124225998297334,6.55071020126343,0.755928933620453,0.266263484954834
-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%2C8-9H2,0.0,17.8111991882324,29.0867671966553,,-0.510808706283569,,-0.192745238542557,8.39273357391357,4.9886622428894,0.475537300109863,35.807933807373,-0.177909776568413,6.0,1175.09997558594,0.0,30.2314853668213,1.0,4.0,2.0,0.485744595527649,1.51474142074585,1.55034387111664,8.43766212463379,0.138733416795731,0.586881160736084,0.284517794847488,0.113020822405815,8.80964183807373,1.02598559856415,0.909408450126648
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.5,6.125,8.0,0.0,0.0,0.864949405193329,0.0,3.11111116409302,1.79999995231628,0.0,7.0,0.0,0.0,200.0,6.0,3.0,0.0,0.0,0.0,0.102062076330185,0.20412415266037,0.0,7.73231601715088,0.0320750139653683,0.0721687823534012,0.0,0.0185185186564922,3.96540641784668,0.0,0.0
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.666666686534882,8.0,14.847728729248,63.189998626709,-0.115468233823776,0.614478528499603,0.0761703252792358,5.14285707473755,5.0,-0.0414497964084148,9.67194080352783,0.00137381989043206,2.0,305.029998779297,0.0,8.67194080352783,1.0,0.0,0.0,0.0,0.288675129413605,0.0,0.25,0.0,0.0,0.0,0.0,1.0,0.0,0.146802678704262
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.333333343267441,8.0,10.6289024353027,76.75,-0.112662121653557,0.67072719335556,0.091437041759491,3.9375,2.8125,-0.0823924243450165,10.2421007156372,0.0246710982173681,1.0,140.050003051758,0.0,7.15830421447754,1.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.5,1.0,0.157892808318138
-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%29,2.72542452812195,14.9173555374146,28.7566547393799,84.1800003051758,-0.197877764701843,0.83188384771347,-0.020996980369091,6.40582704544067,3.12244892120361,-0.0616745948791504,37.6894989013672,0.134021654725075,0.0,989.059997558594,8.0,34.6864929199219,0.0,0.0,0.0,0.343013048171997,1.30274939537048,5.97347211837769,4.0464882850647,0.105281695723534,0.538794755935669,0.386082768440247,0.139730125665665,12.4941129684448,0.0,0.419694006443024
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,8.0,10.2689142227173,52.9000015258789,-0.063737653195858,0.49634775519371,0.0357097610831261,5.14285707473755,5.0,-0.0688305199146271,7.32864665985107,0.0510735474526882,3.0,233.039993286133,0.0,5.0517430305481,1.0,1.0,1.0,0.0,0.288675129413605,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,1.0,0.147763907909393
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,10.0833330154419,21.1082782745361,57.810001373291,-0.601608991622925,0.682747960090637,0.486336141824722,4.296875,2.25,-0.214201137423515,24.3644351959229,-0.268513828516006,4.0,544.059997558594,0.0,16.4278030395508,0.0,0.0,1.0,0.102062076330185,0.946923434734344,0.0,3.30192732810974,0.0456435456871986,0.0510310381650925,0.27629292011261,0.0306339431554079,0.0,0.0,0.66655707359314
-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%29,0.0,13.4320983886719,27.6655807495117,144.710006713867,-0.26998382806778,,-0.0687616541981697,6.25,3.48444437980652,0.266496360301971,28.6263103485107,-0.261955767869949,0.0,304.089996337891,0.0,28.0518188476562,1.0,4.0,0.0,0.287457466125488,1.03745746612549,2.52506470680237,1.55034387111664,0.111281804740429,0.474854648113251,0.25,0.113859154284,6.06319618225098,0.458566069602966,0.490651518106461
-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%29,0.57235711812973,11.0769233703613,15.2689142227173,65.3399963378906,-0.185910761356354,0.856859564781189,0.053479727357626,5.671875,4.15224933624268,-0.00546349631622434,15.4948320388794,-0.0180514510720968,1.0,469.040008544922,6.0,13.4948320388794,0.0,0.0,0.0,0.0833333358168602,0.81649661064148,0.965489387512207,4.25141477584839,0.0277777779847383,0.117851130664349,0.0,0.0252291187644005,6.74402570724487,0.0,0.281137883663177
-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%2C1-3H3,5.5061936378479,23.7283954620361,36.6468124389648,,-0.299510478973389,0.880093038082123,-0.148866072297096,8.29369831085205,3.22222232818604,0.0683135539293289,78.5265960693359,0.0495181567966938,8.0,4192.06005859375,5.0,81.5191421508789,0.0,9.0,0.0,0.605919063091278,3.29683494567871,10.2642030715942,10.9696893692017,0.384256362915039,1.60370373725891,1.59919655323029,0.926156997680664,25.1329002380371,0.0,0.768288135528564
-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%29,2.34095144271851,17.8111991882324,25.3234062194824,46.5299987792969,-0.145044833421707,0.87985748052597,-0.139843344688416,7.48611116409302,4.15879011154175,0.148508116602898,40.5414886474609,-0.01019536703825,3.0,1703.03002929688,9.0,31.9962768554688,0.0,3.0,0.0,0.234708055853844,2.14877486228943,4.67604637145996,16.3161487579346,0.106586590409279,0.349584937095642,0.888561725616455,0.147498190402985,20.8120422363281,0.0,0.350529223680496
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,11.484375,21.847728729248,77.3399963378906,-0.0137823885306716,0.507976531982422,-0.00323288724757731,5.36507940292358,3.5,-0.00263429433107376,25.3438816070557,-0.016160037368536,0.0,574.030029296875,12.0,15.6719408035278,0.0,0.0,0.0,0.16666667163372,0.98559856414795,1.53261888027191,8.69190216064453,0.0555555559694767,0.284517794847488,0.0,0.100116394460201,12.3619976043701,0.0,0.0403576269745827
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.09204828739166,9.55102062225342,15.3234071731567,38.689998626709,-0.269063860177994,0.493434458971024,0.0828628167510033,4.02216053009033,1.91999995708466,0.0217187218368053,19.3246440887451,-0.0648484751582146,1.0,420.029998779297,6.0,13.6604595184326,0.0,1.0,0.0,0.234708055853844,0.735702276229858,2.94168281555176,3.41278743743896,0.0580769516527653,0.301472395658493,0.201184466481209,0.061677772551775,9.72190475463867,0.0,0.38530245423317
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,4.16666650772095,6.35998821258545,12.8900003433228,-0.0437007546424866,0.445632696151733,0.000813454913441092,2.22222232818604,1.33333337306976,0.00331744039431214,3.16618514060974,0.0,0.0,91.0100021362305,3.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,6.08364343643188,0.0286887660622597,0.0,0.0,0.0,0.0,0.0,0.0791397169232368
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.41421353816986,8.10000038146973,11.9089260101318,34.1399993896484,-0.00296586193144321,0.567712366580963,-0.0134109333157539,3.40828394889832,1.99111115932465,-0.00380472932010889,13.8269233703613,-0.00809740088880062,0.0,199.029998779297,5.0,10.1587371826172,0.0,0.0,0.0,0.0833333358168602,0.705118358135223,1.0,3.96540641784668,0.0277777779847383,0.131445854902267,0.232307806611061,0.0402003787457943,4.29827976226807,0.0,0.0564448907971382
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,4.0,133.774276733398,0.0,-0.073228694498539,0.514211237430573,0.0244095642119646,1.33333337306976,,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0976382568478584
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,5.14285707473755,15.4511604309082,,-0.162889316678047,0.364775598049164,0.111723847687244,1.5,1.1851851940155,-0.0864193812012672,5.32836771011353,0.0,3.0,127.040000915527,0.0,0.0,0.0,1.0,0.0,0.25,1.20710682868958,0.0,2.38110160827637,0.102189891040325,0.125,0.0,0.0208594240248203,0.0,0.0,0.27516970038414
-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%29,0.0,11.0769233703613,16.0978755950928,77.7600021362305,-0.13157656788826,0.731381952762604,-0.0491743870079517,5.02422142028809,3.70370364189148,0.0268169119954109,17.7670211791992,0.0216596145182848,0.0,285.040008544922,7.0,11.6604595184326,0.0,0.0,0.0,0.0680413842201233,1.08377695083618,2.10257887840271,4.55655384063721,0.0240562614053488,0.184195280075073,0.16666667163372,0.0354054644703865,9.3907413482666,0.0,0.318831235170364
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,1.41421353816986,9.09090900421143,19.036678314209,68.5400009155273,-0.0841917917132378,0.643417239189148,0.00404110085219145,3.1640625,2.21453285217285,0.00722408667206764,20.670093536377,-0.0117917191237211,0.0,290.040008544922,5.0,15.1608924865723,0.0,0.0,0.0,0.0833333358168602,1.71957874298096,1.0,3.96540641784668,0.0277777779847383,0.125,0.436886727809906,0.0518641658127308,4.29827976226807,0.0,0.169199109077454
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,11.484375,16.4944458007812,41.4599990844727,-0.00834529846906662,0.916371881961823,-0.0181333404034376,5.91499996185303,3.5,-0.00537424627691507,19.6612949371338,-0.0232508424669504,0.0,466.029998779297,12.0,14.1627397537231,1.0,0.0,0.0,0.185395404696465,0.61237245798111,0.965489387512207,11.3306121826172,0.0598527938127518,0.19001992046833,0.0,0.0423489958047867,10.1704950332642,0.0,0.073395237326622
-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%29,3.22147059440613,12.0714282989502,17.3488788604736,83.0800018310547,-0.272973328828812,0.789192676544189,0.100071474909782,5.18559551239014,2.53439998626709,-0.01543696410954,24.1250953674316,0.019749078899622,1.0,659.070007324219,0.0,23.8999347686768,2.0,1.0,2.0,0.207336157560349,0.95430064201355,2.38110160827637,0.0,0.102627165615559,0.332864671945572,0.298720806837082,0.119389027357101,1.31037068367004,2.49804949760437,0.391011476516724
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,4.0,90.5161819458008,0.0,-0.0165898129343987,0.653962552547455,-0.0331796258687973,3.0,4.0,0.0165898129343987,44.2580909729004,0.0,2.0,37.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0663592517375946
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,6.0,29.1382598876953,0.0,-0.0248940158635378,0.602641463279724,-0.0746820494532585,3.20000004768372,3.0,-3.46944695195361e-18,23.3289813995361,0.0248940158635378,2.0,70.0299987792969,0.0,8.71275329589844,0.0,1.0,0.0,0.0,0.288675129413605,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.149364098906517
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,7.63888883590698,12.5489377975464,21.7600002288818,-0.144942864775658,0.773872077465057,-0.0865999087691307,3.59999990463257,2.5,0.081031359732151,11.7707452774048,-0.00725120911374688,2.0,374.019989013672,6.0,7.66418409347534,0.0,1.0,0.0,0.185395404696465,0.40824830532074,0.333333343267441,7.72895765304565,0.0561312772333622,0.19001992046833,0.0,0.0408723466098309,5.79553556442261,0.0,0.332309752702713
-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%29,0.711378633975983,9.09090900421143,18.6221981048584,84.8099975585938,-0.158298835158348,0.727985620498657,0.106770150363445,4.13265323638916,2.84444451332092,-0.0777667835354805,16.5023097991943,0.0244564302265644,2.0,331.040008544922,2.0,17.113899230957,0.0,2.0,0.0,0.0680413842201233,0.78147441148758,1.5,1.65096366405487,0.0144337564706802,0.184195280075073,0.0,0.0360260978341103,4.24583578109741,0.0,0.214425042271614
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.24957680702209,8.10000038146973,11.1344566345215,35.25,-0.0904800891876221,0.765669405460358,-0.0292728636413813,3.40828394889832,1.99111115932465,0.0512384288012981,13.5500202178955,-0.00884069968014956,0.0,351.019989013672,5.0,7.83064794540405,0.0,0.0,0.0,0.0680413842201233,0.6910440325737,1.65096366405487,1.65096366405487,0.0240562614053488,0.184195280075073,0.117851130664349,0.0477660782635212,5.85380077362061,0.0,0.1712396889925
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.25,12.0,16.123348236084,102.690002441406,-0.0882842466235161,0.619962453842163,0.0963400676846504,6.50887584686279,5.32544374465942,-0.135909050703049,16.4330615997314,0.073542520403862,2.0,268.079986572266,0.0,17.6776180267334,1.0,1.0,1.0,0.0,0.810617208480835,0.0,1.0,0.0,0.0,0.117851130664349,0.0,0.81649661064148,2.37841415405273,0.153768226504326
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.25,9.0,11.6289024353027,76.75,-0.112797528505325,0.546090662479401,0.0917201563715935,4.83950614929199,3.55555558204651,-0.083023726940155,11.4082860946655,0.0258188657462597,2.0,217.050003051758,0.0,9.32448959350586,1.0,1.0,1.0,0.0,0.5,0.0,1.0,0.0,0.0,0.16666667163372,0.0,0.81649661064148,1.0,0.157817736268044
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,2.44948983192444,10.5155553817749,15.4944448471069,23.5499992370605,-0.0806781351566315,0.735041797161102,-0.0755513608455658,4.24489784240723,2.02040815353394,0.0758760347962379,22.0485763549805,-0.0339971259236336,1.0,659.030029296875,6.0,17.8269233703613,0.0,2.0,2.0,0.383125245571136,0.941632390022278,1.31037068367004,6.40992593765259,0.150803759694099,0.494860619306564,0.334355771541595,0.161230936646461,6.64172744750977,0.0,0.227519884705544
-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%29,3.82938742637634,20.3136005401611,40.8293952941895,114.540000915527,-0.298069924116135,0.831357777118683,0.0763043835759163,10.222222328186,6.68244552612305,-0.0740996673703194,47.460319519043,-0.0252956040203571,4.0,1752.07995605469,4.0,48.7376441955566,2.0,1.0,0.0,0.136082768440247,1.58041763305664,6.06963872909546,4.02204656600952,0.0535190440714359,0.348461717367172,0.232307806611061,0.141539007425308,11.4985065460205,0.0,0.514551281929016
-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,0.0,13.9591836929321,20.4944458007812,41.4599990844727,-0.0334065705537796,0.891273975372314,-0.104831598699093,6.63520431518555,3.36596059799194,0.0234450977295637,30.7133178710938,0.0376148112118244,0.0,747.030029296875,14.0,24.7133178710938,1.0,0.0,0.0,0.240950956940651,0.878658592700958,4.50879764556885,13.3375387191772,0.080686129629612,0.352613568305969,0.219821989536285,0.0878422856330872,16.1034393310547,0.0,0.189789593219757
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.41421353816986,7.11111116409302,9.77446937561035,20.2299995422363,-0.0296673346310854,0.845238327980042,-0.0110159926116467,3.23966932296753,2.0,0.000553774007130414,9.66418361663818,8.55612524901517e-05,0.0,289.010009765625,5.0,5.66418409347534,0.0,1.0,0.0,0.102062076330185,0.5,1.0,6.08364343643188,0.0320750139653683,0.0589255653321743,0.16666667163372,0.0185185186564922,4.74510288238525,0.0,0.0800809487700462
-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%2C1H3,2.4911732673645,15.2702331542969,27.6468143463135,71.0599975585938,-0.39625871181488,0.766487956047058,0.155933603644371,5.5,2.08284020423889,-0.382040768861771,50.6418380737305,0.425308704376221,2.0,1175.06005859375,6.0,53.1858177185059,0.0,2.0,0.0,0.661460280418396,1.71298611164093,21.3672943115234,2.52726197242737,0.263788491487503,1.16455733776093,0.563091933727264,0.357752442359924,16.7302055358887,0.0,0.814444422721863
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,4.0,62.6835975646973,0.0,-0.09635528922081,0.487032920122147,0.031750425696373,1.33333337306976,,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874
-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%29,0.0,12.4567470550537,20.4833354949951,,-0.300445646047592,,0.0971638187766075,5.10416650772095,3.02972650527954,0.115901544690132,26.1480922698975,-0.267196416854858,0.0,385.089996337891,0.0,23.4019985198975,0.0,3.0,0.0,0.20412415266037,1.41068363189697,3.95055055618286,1.0,0.0528985671699047,0.446958005428314,0.25,0.0679118558764458,3.99735641479492,0.536342144012451,0.464304894208908
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,7.0,14.9738206863403,45.3400001525879,-0.336556941270828,0.578347682952881,0.242875069379807,2.34375,2.66666674613953,-0.152551680803299,7.32836771011353,0.0344540998339653,0.0,183.039993286133,0.0,1.0,0.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.423558920621872
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,4.0,27.1382598876953,0.0,-0.109680347144604,0.623540103435516,0.0365601144731045,1.33333337306976,,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,14.0,15.4944448471069,32.6699981689453,-0.0366798937320709,0.839914560317993,0.0339780114591122,11.0769233703613,11.0,-0.0256960652768612,12.9965543746948,-0.00233474373817444,9.0,1187.03002929688,0.0,10.6644620895386,1.0,8.0,1.0,0.0,0.288675129413605,0.0,13.1851243972778,0.0,0.0,0.0,0.0,0.0,1.0,0.0618683211505413
-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%29,5.13514757156372,17.4156379699707,29.3122978210449,147.880004882812,-0.452351659536362,0.665756344795227,0.0671673864126205,5.75,2.19809699058533,0.0280036497861147,57.165340423584,-0.126031562685966,2.0,1473.08996582031,4.0,56.5798225402832,0.0,3.0,1.0,1.08718776702881,2.37026929855347,16.2191200256348,0.25,0.58327841758728,2.27339005470276,0.983764111995697,0.980404198169708,6.89236164093018,0.333333343267441,0.850003778934479
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,6.125,15.6221981048584,57.9700012207031,-0.0431623421609402,0.535918354988098,-0.00900765787810087,3.11111116409302,1.79999995231628,0.0120705673471093,10.1100187301636,-0.0241726636886597,4.0,200.039993286133,0.0,5.77764797210693,1.0,0.0,1.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.136930644512177,0.0721687823534012,0.0,0.0612372420728207,0.0,1.0,0.0928518250584602
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,10.0833330154419,58.2765197753906,0.0,3.46944695195361e-18,0.532800793647766,-0.149364098906517,3.3950617313385,1.5625,-0.0746820494532585,90.6973724365234,-3.46944695195361e-18,0.0,192.059997558594,0.0,69.986946105957,0.0,6.0,0.0,0.0370370373129845,1.15470051765442,9.1254653930664,0.0,0.0370370373129845,0.222222223877907,0.666666686534882,0.251976311206818,0.0,0.0,0.298728197813034
-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%29,5.05966854095459,49.4343185424805,99.0624465942383,404.420013427734,-0.630253970623016,0.694719076156616,-0.0371072590351105,19.0768928527832,11.0048208236694,-0.122197970747948,148.746276855469,-0.0319770239293575,0.0,5109.259765625,26.0,164.513732910156,2.0,0.0,0.0,0.33791571855545,8.67250442504883,0.0,9.36526298522949,0.125863581895828,0.897162735462189,2.47303819656372,0.273863315582275,37.7282447814941,0.0,1.54294872283936
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.0,4.16666650772095,6.71997594833374,25.7800006866455,-0.0846203714609146,0.598579823970795,0.0128357857465744,1.63265311717987,0.979591846466064,0.00833440199494362,2.0,0.0,2.0,226.020004272461,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.288675129413605,0.0,1.0,0.0721687823534012,0.0,0.0,0.0,1.0,0.0,0.126900359988213
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,7.0,8.49444484710693,32.6699981689453,-0.0320381671190262,0.576482236385345,0.0282179713249207,4.16666650772095,2.66666674613953,-0.0203725434839725,6.99655437469482,-0.00507174944505095,2.0,214.029998779297,0.0,3.66418385505676,1.0,0.0,1.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0585289783775806
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,6.0,36.8510131835938,0.0,-0.0448405742645264,0.594177007675171,-0.0672608613967896,2.22222232818604,3.0,0.0448405742645264,34.8510131835938,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.134521722793579
-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%29,5.8851318359375,43.5754089355469,81.5679016113281,243.429992675781,-0.420519858598709,0.652306079864502,0.0574276857078075,18.0926647186279,10.9936227798462,0.0667069405317307,120.709259033203,-0.0635540559887886,0.0,5059.169921875,27.0,123.27668762207,3.0,0.0,0.0,0.413860529661179,6.67361116409302,17.0322761535645,19.22975730896,0.145334750413895,0.846838653087616,1.69048857688904,0.269423484802246,40.2944183349609,0.0,0.904663622379303
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.44007921218872,10.0833330154419,15.0978765487671,44.7599983215332,-0.398548871278763,0.773905038833618,0.249255999922752,4.296875,3.515625,-0.252439826726913,14.9925518035889,0.194190248847008,1.0,544.039978027344,0.0,15.2093982696533,0.0,2.0,0.0,0.0680413842201233,1.18972265720367,2.38110160827637,0.0,0.0226804614067078,0.184195280075073,0.0,0.0546201802790165,2.30940103530884,0.0,0.582213878631592
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.80396580696106,7.11111116409302,9.35998821258545,26.0200004577637,-0.00756432581692934,0.518728017807007,0.000468422949779779,2.72222232818604,1.70414197444916,0.00116423820145428,10.498556137085,-0.0036170668900013,0.0,328.010009765625,4.0,4.33237028121948,0.0,0.0,0.0,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0620014108717442,5.85380077362061,0.0,0.0171017944812775
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,11.0,14.8178520202637,93.3600006103516,-0.0820218622684479,0.595635116100311,-0.132803082466125,6.69421482086182,5.28925609588623,0.080247737467289,14.3762331008911,-0.0187280792742968,4.0,374.059997558594,0.0,13.1549510955811,1.0,1.0,1.0,0.0,0.492799282073975,0.0,2.40685200691223,0.0,0.0,0.0,0.0,2.14913988113403,1.0,0.345785915851593
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,5.0,21.1999759674072,9.22999954223633,-0.241093024611473,0.627651691436768,0.153912678360939,4.0,4.0,-0.0687064453959465,5.90347480773926,0.0152375204488635,2.0,44.0299987792969,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.28129854798317
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.333333343267441,11.0,14.4033708572388,85.4899978637695,-0.188027054071426,0.708052039146423,0.112496584653854,6.69421482086182,4.44444465637207,-0.0670111775398254,15.2938442230225,-0.105968192219734,3.0,331.059997558594,0.0,14.708324432373,2.0,0.0,1.0,0.0,0.402368932962418,0.0,1.10520946979523,0.0,0.0,0.117851130664349,0.0,1.31037068367004,1.41421353816986,0.305188626050949
-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%2922,0.0,19.3263893127441,456.355377197266,9.22999954223633,-0.0405459180474281,0.834596693515778,-0.182170793414116,7.08692455291748,3.2544379234314,-0.0133869862183928,537.89453125,0.0755528509616852,0.0,70.1100006103516,12.0,493.314270019531,0.0,0.0,0.0,0.0740740746259689,2.19666647911072,22.3797340393066,0.0,0.03125,0.422748655080795,1.20315861701965,0.319626659154892,0.0,0.0,0.318356186151505
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,10.0,13.0433835983276,78.7600021362305,-0.100357033312321,0.80750834941864,-0.127072513103485,7.11111116409302,7.0,0.0137762976810336,10.3244895935059,0.0797282829880714,4.0,271.049987792969,0.0,7.57763814926147,1.0,1.0,0.0,0.0,0.288675129413605,0.0,2.94168281555176,0.0,0.0,0.0,0.0,1.59054148197174,0.0,0.35296893119812
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.400000005960464,11.0,35.1737976074219,54.5699996948242,-0.606948912143707,0.729863286018372,0.545852959156036,4.79289960861206,4.44444465637207,-0.253500878810883,22.4316387176514,-0.153742998838425,0.0,179.070007324219,0.0,22.2203903198242,0.0,0.0,0.0,0.0,1.33502495288849,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.62253075838089
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,7.0,9.26891422271729,52.9000015258789,-0.059879194945097,0.530952453613281,-0.0158050321042538,4.16666650772095,3.83999991416931,0.0271127112209797,6.38383531570435,-0.0589582063257694,2.0,154.039993286133,0.0,4.21764993667603,1.0,0.0,1.0,0.0,0.288675129413605,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.158046767115593
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,5.0,20.4255065917969,0.0,-0.0332078598439693,0.922166585922241,0.0113530382514,4.0,4.0,-0.0365978591144085,5.90347480773926,0.0198230687528849,1.0,44.0200004577637,1.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0772592276334763
-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%29,0.962657153606415,14.0625,62.3559684753418,63.5999984741211,-0.214857488870621,0.88913494348526,-0.00435157911852002,6.66666650772095,4.42361116409302,0.0099865747615695,42.4919700622559,-0.125790327787399,0.0,385.049987792969,8.0,47.0218544006348,0.0,0.0,0.0,0.0833333358168602,1.20719146728516,3.71151256561279,3.83851957321167,0.0277777779847383,0.107038088142872,0.232307806611061,0.0252291187644005,10.4897899627686,0.0,0.501053929328918
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,9.0,10.4944448471069,32.6699981689453,-0.0429956614971161,0.841713070869446,0.0416407063603401,6.125,4.5,-0.0338809154927731,9.32892513275146,0.000680255121551454,2.0,252.029998779297,2.0,7.99655437469482,1.0,0.0,1.0,0.0,0.20412415266037,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,1.0,0.0672189965844154
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,1.15470051765442,8.0,10.2689142227173,52.9000015258789,-0.0514361634850502,0.719614148139954,-0.0150112127885222,3.9375,5.0,0.0180034972727299,7.55002069473267,-0.0496573746204376,1.0,233.039993286133,0.0,6.38383531570435,1.0,1.0,1.0,0.0,0.696923434734344,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.148202463984489
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,8.10000038146973,13.4033708572388,82.3300018310547,-0.223497062921524,0.671822369098663,0.220686107873917,3.40828394889832,1.99111115932465,-0.232845887541771,15.40456199646,0.0812979564070702,2.0,135.059997558594,0.0,10.4862394332886,2.0,1.0,1.0,0.0680413842201233,0.6910440325737,0.5,1.0,0.025000000372529,0.184195280075073,0.117851130664349,0.032566886395216,2.14913988113403,1.41421353816986,0.327274858951569
-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%29,1.56827390193939,11.0769233703613,22.2071990966797,32.3400001525879,-0.227284252643585,0.731638610363007,0.191924899816513,5.02422142028809,3.70370364189148,-0.0961920469999313,20.730676651001,-0.00862500723451376,0.0,420.040008544922,6.0,13.1144771575928,0.0,0.0,1.0,0.0833333358168602,1.0618349313736,0.965489387512207,3.30192732810974,0.0277777779847383,0.142258897423744,0.235702261328697,0.0453859269618988,6.29469060897827,0.5,0.261200189590454
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,3.0,18.4255065917969,0.0,-0.0697282329201698,0.617235898971558,0.0174320582300425,2.0,0.0,0.0,0.0,0.0,1.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,17.0,27.5067100524902,32.6699981689453,-0.34615957736969,0.816820621490479,0.136004030704498,7.43801641464233,12.25,0.00148752145469189,20.8196353912354,-0.1936144977808,6.0,512.090026855469,0.0,19.8196353912354,1.0,4.0,1.0,0.0,3.32544445991516,0.0,6.12046384811401,0.0,0.0,0.0,0.0,0.0,1.0,0.571073532104492
-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%2C1-2H3,2.7623987197876,18.3402652740479,25.8178520202637,77.3199996948242,-0.5117227435112,0.808949291706085,0.0887652561068535,9.33333301544189,4.75,0.190553590655327,37.7642250061035,-0.331035315990448,0.0,763.059997558594,10.0,35.9856605529785,2.0,0.0,0.0,0.136082768440247,1.0,5.26933193206787,7.4118709564209,0.0481125228106976,0.271017521619797,0.25,0.0652146935462952,16.784143447876,0.0,0.773589551448822
-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%29,0.0,13.4320983886719,22.3122978210449,141.300003051758,-0.429035246372223,0.766772925853729,0.161953657865524,5.32544374465942,2.55999994277954,-0.234380409121513,35.1358375549316,0.157591789960861,2.0,884.090026855469,0.0,29.1673641204834,0.0,3.0,1.0,0.326092690229416,1.34810972213745,5.9316611289978,0.200000002980232,0.115754850208759,0.601661562919617,0.437684178352356,0.145443856716156,4.27112150192261,1.0,0.764472544193268
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,3.30192732810974,9.09090900421143,12.8544330596924,35.9099998474121,-0.0850270092487335,0.426047027111053,-0.0320557951927185,3.59999990463257,1.9753086566925,0.0512915141880512,16.6889133453369,-0.0342541374266148,2.0,566.039978027344,0.0,10.5227279663086,1.0,2.0,2.0,0.0555555559694767,0.867978751659393,0.5,0.5,0.0333333350718021,0.205950379371643,0.272165536880493,0.114907123148441,2.30940103530884,1.0,0.157453954219818
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,1.41421353816986,7.0,8.90892601013184,34.1399993896484,0.00733331497758627,0.603263437747955,-0.0232067629694939,3.06122446060181,2.66666674613953,-0.0162322614341974,7.49455308914185,-0.000612844189163297,1.0,183.029998779297,0.0,2.66418385505676,0.0,2.0,0.0,0.0,0.569035589694977,0.0,0.0,0.0,0.0,0.235702261328697,0.0,1.0,0.0,0.0654371082782745
-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%2C1H3,0.913967549800873,17.8111991882324,25.268913269043,40.6199989318848,-0.116292379796505,0.703860342502594,-0.0413804799318314,8.39273357391357,3.81944441795349,-0.0513858273625374,41.7613372802734,0.0550832636654377,3.0,1519.0400390625,12.0,42.7606887817383,0.0,3.0,2.0,0.451859205961227,1.07653844356537,4.68954133987427,17.9505424499512,0.137000188231468,0.63146436214447,0.433583050966263,0.149133294820786,18.2539119720459,0.0,0.333959251642227
-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,0.0,17.4156379699707,27.0978755950928,66.7600021362305,-0.21822714805603,0.688110589981079,0.0759906694293022,6.95749998092651,3.02140307426453,-0.0209609065204859,48.317195892334,0.00423676846548915,0.0,1129.0400390625,14.0,47.9851036071777,0.0,0.0,0.0,0.492833852767944,1.80543994903564,6.37087631225586,17.0366878509521,0.148728296160698,0.861536383628845,0.611773610115051,0.193665519356728,25.5196952819824,0.0,0.378451496362686
-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%29,1.54438960552216,13.4320983886719,26.89111328125,115.360000610352,-0.223808884620667,,-0.0849646776914597,5.76000022888184,3.48444437980652,0.246934324502945,28.0728435516357,-0.225437447428703,0.0,512.080017089844,0.0,30.5556964874268,0.0,4.0,1.0,0.287457466125488,1.44570577144623,2.52506470680237,1.31037068367004,0.111281804740429,0.464041620492935,0.25,0.113859154284,5.69378614425659,1.24957597255707,0.438662737607956
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,1.15470051765442,4.16666650772095,7.54893827438354,26.2999992370605,-0.140153273940086,0.568383038043976,0.0391573421657085,1.25,0.75,-0.0263363141566515,2.33209204673767,-0.00891087669879198,1.0,114.019996643066,0.0,1.33209192752838,0.0,2.0,0.0,0.16666667163372,0.577350258827209,0.5,0.0,0.0340206921100616,0.0,0.0,0.0,2.0,0.0,0.272486239671707
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.894427180290222,10.0,12.2689142227173,49.7400016784668,-0.055811945348978,0.527490973472595,-0.0336085706949234,5.76000022888184,5.53086423873901,0.0163557380437851,10.8823909759521,-0.057588666677475,2.0,271.040008544922,2.0,10.8821125030518,1.0,0.0,1.0,0.0,0.61237245798111,0.0,1.65096366405487,0.0,0.0,0.0,0.0,1.31037068367004,1.0,0.199586123228073
-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%29,0.0,14.4099721908569,22.592321395874,116.180000305176,-0.246210396289825,,-0.0121598290279508,6.43787002563477,3.75,0.0113497218117118,26.5383224487305,-0.0880708992481232,0.0,423.070007324219,1.0,27.8153190612793,0.0,6.0,0.0,0.234708055853844,1.34020686149597,4.11402320861816,4.75505018234253,0.0544982254505157,0.339345902204514,0.370790809392929,0.0521887913346291,10.751633644104,0.0,0.514703989028931
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,2.62074136734009,12.0714282989502,16.268913269043,52.9000015258789,-0.0553907789289951,0.784730315208435,-0.0133043779060245,5.77777767181396,3.27272725105286,0.0253563448786736,21.7124824523926,-0.0583226270973682,0.0,602.039978027344,5.0,17.7124824523926,1.0,2.0,1.0,0.102062076330185,0.787269115447998,2.38110160827637,6.08364343643188,0.0320750139653683,0.0589255653321743,0.343418926000595,0.0185185186564922,5.88526725769043,1.0,0.149289771914482
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.88988161087036,11.0769233703613,16.8178520202637,68.2799987792969,0.00162364356219769,0.704401254653931,-0.00144386710599065,4.48148155212402,2.47933888435364,0.00485660415142775,22.6538467407227,-0.084684431552887,0.0,205.059997558594,5.0,20.6774616241455,0.0,0.0,0.0,0.0680413842201233,1.13128232955933,2.38110160827637,2.38110160827637,0.0240562614053488,0.146608799695969,0.429300367832184,0.0455728359520435,4.58575630187988,0.0,0.113428935408592
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,5.14285707473755,7.35998821258545,26.0200004577637,-0.00502963690087199,0.48710572719574,-0.00247410940937698,2.34375,1.5,-0.000180991701199673,5.33237028121948,-6.7234004745842e-06,0.0,154.009994506836,6.0,1.16618525981903,,0.0,,0.102062076330185,0.288675129413605,0.0,6.08364343643188,0.0320750139653683,0.102062076330185,0.0,0.0185185186564922,3.04182171821594,0.0,0.0153829231858253
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.63245552778244,16.3718814849854,35.1815376281738,69.3899993896484,-0.52638852596283,0.81029486656189,0.47345107793808,7.85204076766968,4.76470565795898,-0.378824293613434,41.8908805847168,0.213353931903839,3.0,1301.07995605469,6.0,42.8579940795898,0.0,0.0,1.0,0.253436774015427,1.46423423290253,0.333333343267441,7.14792346954346,0.0735306888818741,0.244929805397987,0.0833333358168602,0.0750136449933052,5.09195375442505,1.41421353816986,0.564009070396423
-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%2C5-8H2,0.0,11.1111106872559,19.0978755950928,43.5200004577637,-0.286281794309616,0.988411009311676,-0.177387833595276,5.10416650772095,3.76923084259033,0.11322183907032,20.5414905548096,0.119487747550011,4.0,784.039978027344,6.0,17.1028366088867,0.0,2.0,0.0,0.25,0.81649661064148,1.53261888027191,7.43807697296143,0.0758903026580811,0.353553384542465,0.0,0.0782360136508942,10.8086843490601,0.0,0.666455984115601
-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%29,0.635903894901276,12.0714282989502,23.89111328125,131.570007324219,-0.209602192044258,0.528542637825012,0.154275611042976,5.77777767181396,3.96000003814697,-0.178969472646713,24.4680519104004,0.152727723121643,1.0,347.079986572266,0.0,22.2126979827881,1.0,0.0,0.0,0.151374712586403,0.992799282073975,1.19055080413818,0.16666667163372,0.0748838111758232,0.232307806611061,0.16666667163372,0.0663094148039818,2.22550916671753,0.721124768257141,0.306486457586288
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,14.0,45.8865509033203,54.5699996948242,-0.600496709346771,0.726197719573975,0.420245885848999,8.31999969482422,7.03999996185303,-0.0550851002335548,31.5213031768799,-0.495197027921677,6.0,443.079986572266,0.0,37.8250007629395,0.0,0.0,0.0,0.0,0.926776707172394,0.0,4.17312145233154,0.0,0.0,0.0,0.0,0.0,0.0,0.72691822052002
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,1.33333337306976,3.77446913719177,12.5299997329712,-0.0908664390444756,0.484106153249741,0.0,0.222222223877907,0.0,0.0,0.0,0.0,1.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.181732878088951
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,6.0,12.4877414703369,44.4500007629395,-0.0777033120393753,0.45751953125,0.0275007374584675,5.0,5.33333349227905,-0.00359480432234704,4.83597040176392,-0.000386507163057104,1.0,70.0199966430664,1.0,3.66978526115417,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.10820547491312
-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%29,0.0,24.638671875,42.9889869689941,155.089996337891,-0.116567030549049,0.818422377109528,0.00232036551460624,10.7448015213013,6.75,-0.116598188877106,59.4565315246582,-0.033052921295166,0.0,1246.11999511719,18.0,60.392936706543,0.0,0.0,0.0,0.23814482986927,3.19487428665161,5.76800155639648,12.0717220306396,0.0801875367760658,0.329094469547272,0.783269762992859,0.0944978967308998,19.1076068878174,0.679617702960968,0.396994560956955
\ No newline at end of file
+SMILES,VCH-6,ATSm1,VCH-7,ATSc1,ATSc2,Kier1,C2SP2,khs.aaCH,C2SP3,khs.aasC,Kier2,khs.sssN,SC-3,ATSc4,Kier3,SC-4,khs.ddsN,khs.dsN,ATSm4,khs.sssCH,SC-5,khs.ssCH2,ATSm5,MDEN-33,MDEC-33,SCH-6,TopoPSA,SCH-7,MDEC-23,MDEN-23
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0555555559694767,10.0,0.0641500279307365,0.0,0.0,6.69421482086182,8.0,8.0,0.0,0.0,2.93877553939819,0.0,0.333333343267441,0.0,1.38271605968475,0.0,0.0,0.0,12.0,0.0,0.0833333358168602,0.0,6.0,0.0,1.0,0.16666667163372,0.0,0.235702261328697,8.59655952453613,0.0
+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%29,0.107108667492867,27.3055934906006,0.111772589385509,0.487411707639694,-0.289541035890579,13.4320983886719,0.0,3.0,4.0,4.0,5.76000022888184,0.0,1.44570577144623,0.0501368045806885,3.48444437980652,0.0,1.0,1.0,27.7674541473389,0.0,0.25,0.0,31.497220993042,0.0,3.38654565811157,0.287457466125488,132.679992675781,0.464041620492935,5.87101554870605,0.338061690330505
+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%29,0.0650428757071495,24.8978157043457,0.0592920705676079,0.573145031929016,-0.437883675098419,16.3718814849854,5.0,2.0,0.0,2.0,7.85204076766968,1.0,1.5206207036972,-0.115356504917145,5.37890625,0.0,1.0,1.0,27.0650539398193,1.0,0.16666667163372,1.0,23.7369327545166,0.090909093618393,1.67667174339294,0.318041384220123,,0.419897556304932,7.10510301589966,1.15010142326355
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0448895953595638,55.5637664794922,0.147867605090141,0.142714470624924,-0.0231912191957235,13.4320983886719,10.0,5.0,0.0,7.0,5.32544374465942,0.0,1.32092034816742,0.0268668755888939,2.55999994277954,0.0,0.0,0.0,75.5591125488281,0.0,0.595967054367065,0.0,51.1818656921387,0.0,9.33325862884521,0.12359693646431,0.0,0.374108165502548,12.614465713501,0.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,6.54893827438354,0.0,0.277053087949753,-0.100388512015343,3.20000004768372,0.0,0.0,1.0,0.0,1.0,0.0,0.20412415266037,0.0379717871546745,0.639999985694885,0.0,0.0,0.0,3.10656094551086,1.0,0.0,2.0,0.0,0.0,0.0,0.0,32.7599983215332,0.0,2.0,0.0
+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%29,0.0445750132203102,20.0433826446533,0.0474097840487957,0.415953427553177,-0.294875830411911,13.4320983886719,5.0,5.0,1.0,1.0,5.32544374465942,,1.29103946685791,-0.326041221618652,2.29072308540344,0.0680413842201233,,,35.3180313110352,0.0,0.635379731655121,1.0,35.7520942687988,0.0,2.67269611358643,0.150174587965012,82.25,0.25716707110405,7.5181999206543,0.0
+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%29,0.0568648241460323,23.3122978210449,0.0589754469692707,0.610772609710693,-0.278917700052261,14.4099721908569,0.0,2.0,3.0,4.0,6.43787002563477,0.0,1.44570577144623,0.37240868806839,3.99583768844604,0.0,1.0,1.0,26.7286186218262,0.0,0.25,1.0,24.9544887542725,0.0,3.08133912086487,0.287457466125488,130.470001220703,0.474854648113251,5.45638656616211,0.512992799282074
+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%29,0.0125000001862645,16.0433826446533,0.0339611135423183,0.408514112234116,-0.299251973628998,11.0769233703613,0.0,0.0,2.0,0.0,4.02216053009033,0.0,1.22130084037781,-0.339137047529221,1.77514791488647,0.0833333358168602,0.0,2.0,27.3180313110352,0.0,0.537457466125488,2.0,22.7555408477783,0.0,1.5,0.0481125228106976,,0.212378948926926,2.38110160827637,0.0
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0559016987681389,9.85443305969238,0.025000000372529,0.134822562336922,-0.061790119856596,6.125,0.0,0.0,0.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0311528146266937,1.79999995231628,0.0,0.0,1.0,8.35654258728027,0.0,0.0,4.0,4.02417182922363,0.0,0.0,0.102062076330185,44.7000007629395,0.0721687823534012,0.0,1.15470051765442
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0240562614053488,17.4327297210693,0.0550550147891045,0.0605827607214451,-0.0120040671899915,7.11111116409302,6.0,3.0,0.0,3.0,2.72222232818604,0.0,0.760079681873322,-0.00937795545905828,1.70414197444916,0.0,0.0,0.0,14.9282035827637,0.0,0.16666667163372,0.0,8.72638034820557,0.0,1.65096366405487,0.0680413842201233,52.0400009155273,0.20412415266037,5.85380077362061,0.0
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0320750139653683,13.4944448471069,0.0226804614067078,0.0649356469511986,-0.0352137945592403,10.0833330154419,5.0,5.0,1.0,1.0,5.61224508285522,1.0,0.492799282073975,-0.020195335149765,4.0,0.0,0.0,1.0,12.9965543746948,0.0,0.0,2.0,8.83064746856689,0.0,0.0,0.102062076330185,32.6699981689453,0.0721687823534012,4.44554471969604,1.0
+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%2C3-4H2,0.184332758188248,56.8876953125,0.278502225875854,0.508817732334137,-0.194331899285316,14.4099721908569,2.0,0.0,2.0,0.0,5.17479181289673,1.0,2.13230037689209,-0.0138863427564502,2.65927982330322,0.20412415266037,0.0,0.0,90.4400482177734,3.0,1.06674861907959,2.0,42.1304550170898,0.0,4.4615421295166,0.347716152667999,62.6800003051758,0.615596115589142,6.99928522109985,0.0
+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%2C15-18H2,0.0572916679084301,22.9888896942139,0.13378694653511,0.319388926029205,-0.0702592208981514,14.9173555374146,10.0,4.0,0.0,8.0,5.32525968551636,0.0,1.77215361595154,-0.111594177782536,2.20320010185242,0.0,0.0,0.0,45.6509590148926,0.0,0.64494389295578,0.0,47.5290069580078,0.0,20.4354267120361,0.148148149251938,138.220001220703,0.510129749774933,12.835376739502,0.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.050458237528801,122.962066650391,0.108646027743816,0.448450475931168,-0.232230767607689,8.10000038146973,0.0,0.0,2.0,0.0,3.40828394889832,0.0,0.70412415266037,0.088327907025814,1.99111115932465,0.0,0.0,0.0,38.2523918151855,3.0,0.16666667163372,2.0,27.2384014129639,0.0,1.65096366405487,0.151374712586403,38.689998626709,0.267528623342514,2.94168281555176,0.0
+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%2C1H3,0.153896108269691,19.9089260101318,0.218667790293694,0.167921483516693,-0.0559106990695,13.0050001144409,8.0,7.0,1.0,5.0,5.17479181289673,1.0,1.29794895648956,0.0136532988399267,2.40000009536743,0.0,0.0,0.0,31.4352073669434,0.0,0.480313450098038,1.0,24.660737991333,0.0,5.9316611289978,0.37359693646431,40.5400009155273,0.619346439838409,17.9952964782715,0.0
+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%2C1-4H3,0.0277777779847383,31.0978755950928,0.0277777779847383,0.544975399971008,-0.3643958568573,26.0357151031494,4.0,4.0,8.0,2.0,15.7889270782471,0.0,1.15181839466095,-0.035453774034977,10.053539276123,0.0,0.0,0.0,42.6492881774902,2.0,0.248005643486977,10.0,43.9776573181152,0.0,5.00828838348389,0.0833333358168602,52.5999984741211,0.096225045621395,19.6782150268555,0.0
+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%29,0.172115340828896,21.5677051544189,0.193159401416779,0.133217498660088,-0.104584738612175,10.5155553817749,5.0,4.0,1.0,2.0,4.67999982833862,0.0,0.826132595539093,-0.00813751015812159,2.53439998626709,0.0,0.0,0.0,22.1403484344482,2.0,0.0833333358168602,1.0,17.3366813659668,0.0,2.18224716186523,0.234708055853844,105.199996948242,0.359116762876511,9.28654956817627,0.0
+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%29,0.113149493932724,33.5311241149902,0.189652025699615,0.588057518005371,-0.277344197034836,18.7810649871826,8.0,4.0,0.0,7.0,8.13148307800293,0.0,1.67072820663452,-0.0712273344397545,4.06559991836548,0.0,0.0,0.0,51.0500640869141,1.0,0.472201973199844,1.0,45.5007095336914,0.0,7.65446805953979,0.315235257148743,93.4100036621094,0.642931520938873,11.2818155288696,0.0
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,12.2147979736328,0.0,0.161535024642944,-0.105048194527626,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C2H3,0.347061187028885,23.5489387512207,0.712453961372375,0.14064534008503,-0.0505571849644184,15.5232000350952,4.0,3.0,6.0,3.0,5.25,0.0,2.3372950553894,0.00659458059817553,2.11111116409302,0.227062076330185,0.0,0.0,48.3246421813965,3.0,1.22124040126801,6.0,37.328369140625,0.0,6.63197565078735,0.459775775671005,40.4599990844727,1.06862235069275,21.3989067077637,0.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,54.2765197753906,0.0,0.292480915784836,-0.109680347144604,8.0,0.0,0.0,0.0,0.0,1.75,0.0,2.5,0.109680347144604,2.22222232818604,0.5,0.0,0.0,78.4147796630859,0.0,2.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,13.0433835983276,0.0,0.254600375890732,-0.126329034566879,10.0,0.0,0.0,2.0,0.0,5.76000022888184,1.0,0.696923434734344,-0.0204417463392019,7.0,0.0,0.0,1.0,9.660737991333,0.0,0.0,3.0,7.32864665985107,0.0,0.0,0.0,69.9700012207031,0.0,1.65096366405487,1.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0277777779847383,9.54893779754639,0.0248451996594667,0.121545106172562,-0.0249763056635857,6.125,6.0,4.0,0.0,2.0,2.51999998092651,,0.471404522657394,0.0249763056635857,1.48760330677032,0.0,,,10.1028366088867,0.0,0.16666667163372,0.0,2.66418385505676,0.0,1.0,0.0833333358168602,40.4599990844727,0.16666667163372,4.29827976226807,0.0
+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%2C1-5H3,0.225366085767746,32.0068016052246,0.301487296819687,0.83043783903122,-0.424937665462494,23.2806129455566,2.0,0.0,4.0,0.0,9.66686534881592,1.0,2.46021509170532,0.0220991708338261,4.95074367523193,0.096225045621395,0.0,0.0,54.3528060913086,4.0,1.49619376659393,4.0,47.5783386230469,0.0,7.24357318878174,0.383276641368866,96.3000030517578,0.594116032123566,12.5630760192871,0.0
+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%2C1-2H3,0.150477677583694,21.9089260101318,0.222629010677338,0.300285905599594,-0.157956093549728,14.9173555374146,8.0,7.0,1.0,5.0,6.01171875,1.0,1.48877549171448,-0.106043800711632,2.72000002861023,0.0,0.0,0.0,35.8269233703613,0.0,0.502291202545166,1.0,37.2655754089355,0.0,8.72006130218506,0.363402307033539,37.3800010681152,0.623909473419189,18.7352771759033,0.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0598527938127518,13.7744693756104,0.0423489958047867,0.0548681356012821,-0.0177934914827347,9.55102062225342,10.0,9.0,0.0,3.0,4.48148155212402,,0.538451671600342,-0.00100874260533601,2.26843094825745,0.0,,,17.9962768554688,0.0,0.164266422390938,0.0,13.9962759017944,0.0,2.38110160827637,0.185395404696465,20.2299995422363,0.190371423959732,11.3998241424561,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0248451996594667,16.0727424621582,0.0175682101398706,0.128436282277107,-0.0649667978286743,6.125,2.0,4.0,0.0,1.0,3.11111116409302,0.0,0.20412415266037,-0.046887319535017,1.79999995231628,0.0,0.0,0.0,11.2358455657959,0.0,0.0,1.0,7.39401006698608,0.0,0.0,0.102062076330185,,0.0721687823534012,3.49413561820984,0.0
+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%29,0.20024074614048,29.2511005401611,0.313969641923904,0.653517544269562,-0.380833715200424,13.9591836929321,0.0,0.0,4.0,0.0,5.41311120986938,1.0,1.50166130065918,-0.21305239200592,2.49215793609619,0.0,0.0,0.0,41.2104454040527,6.0,0.393228679895401,3.0,40.1584091186523,0.0,7.26615476608276,0.454530030488968,154.220001220703,0.808083415031433,7.08457851409912,1.19055080413818
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0390463136136532,11.0433835983276,0.0166666675359011,0.346346616744995,-0.255623072385788,6.125,0.0,0.0,0.0,0.0,2.51999998092651,1.0,0.402368932962418,-0.156677961349487,1.25,0.0,0.0,1.0,9.60148525238037,0.0,0.117851130664349,2.0,4.88103008270264,0.0,0.0,0.201184466481209,58.9700012207031,0.16666667163372,1.0,1.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,10.4877414703369,0.0,0.0396737493574619,-0.0134777948260307,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.6500015258789,0.0,0.0,0.0
+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%2C1-2H3,0.0518340393900871,18.079963684082,0.0889038145542145,0.082837276160717,-0.00804583262652159,13.4320983886719,10.0,7.0,0.0,5.0,6.25,0.0,1.07789754867554,-0.000611513911280781,3.72889423370361,0.0,0.0,2.0,24.9942226409912,0.0,0.284517794847488,0.0,16.4956665039062,0.0,3.19322633743286,0.151374712586403,50.7400016784668,0.326454192399979,10.9420738220215,0.0
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,16.0433826446533,0.0,0.33426496386528,-0.267100095748901,13.0,0.0,0.0,3.0,0.0,8.59171581268311,1.0,0.402368932962418,-0.166394397616386,6.12244892120361,0.0,0.0,1.0,17.2659473419189,0.0,0.117851130664349,5.0,16.5420475006104,0.0,0.0,0.0,58.9700012207031,0.0,1.67081260681152,1.0
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0248451996594667,11.8544330596924,0.0111111113801599,0.129176154732704,-0.0840424373745918,8.10000038146973,3.0,4.0,0.0,1.0,4.0,1.0,0.402368932962418,-0.0721288770437241,2.28571438789368,0.0,0.0,1.0,12.8550987243652,0.0,0.117851130664349,0.0,8.38411331176758,0.0,0.0,0.102062076330185,0.0,0.0589255653321743,2.14913988113403,1.41421353816986
+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%2C1H3,0.285692662000656,27.6468143463135,0.383012443780899,0.762819945812225,-0.403350263834,15.2702331542969,5.0,1.0,3.0,5.0,5.5,0.0,1.71298611164093,-0.369152694940567,2.08284020423889,0.0,0.0,0.0,50.6418380737305,5.0,0.563091933727264,2.0,53.1858177185059,0.0,21.3672943115234,0.661460280418396,74.2200012207031,1.16455733776093,16.7302055358887,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0277777779847383,9.54893779754639,0.0248451996594667,0.110546119511127,-0.0325078591704369,6.125,6.0,4.0,0.0,2.0,2.51999998092651,0.0,0.577350258827209,-0.00383768999017775,1.79999995231628,0.0,0.0,0.0,8.32836818695068,0.0,0.0,0.0,2.66418385505676,0.0,0.333333343267441,0.0833333358168602,40.4599990844727,0.16666667163372,5.65685415267944,0.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0481125228106976,17.4399528503418,0.0796118155121803,0.0679397881031036,-0.0140925543382764,12.4567470550537,10.0,6.0,0.0,6.0,5.10416650772095,0.0,1.27614235877991,0.0145832905545831,2.83111119270325,0.0,0.0,0.0,26.0494575500488,0.0,0.416666656732559,0.0,16.9971122741699,0.0,5.26933193206787,0.136082768440247,104.080001831055,0.350732952356339,15.0080585479736,0.0
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,6.90892601013184,0.0,0.259615421295166,-0.229266658425331,5.0,0.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-0.0428490415215492,4.0,0.0,0.0,0.0,2.49827718734741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.310001373291,0.0,0.0,0.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.079056940972805,9.49444484710693,0.0353553406894207,0.0583950057625771,-0.0322024784982204,6.125,0.0,0.0,3.0,0.0,3.11111116409302,1.0,0.20412415266037,-0.0211913622915745,1.79999995231628,0.0,0.0,1.0,8.16273975372314,0.0,0.0,5.0,3.83036923408508,0.0,0.0,0.102062076330185,32.6699981689453,0.0721687823534012,0.0,1.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0484365150332451,37.3448333740234,0.0414355918765068,0.475796908140182,-0.399710416793823,12.0714282989502,0.0,0.0,1.0,0.0,5.77777767181396,1.0,0.946923434734344,-0.089303694665432,3.27272725105286,0.144337564706802,0.0,0.0,31.7766342163086,0.0,0.27629292011261,7.0,36.2866058349609,0.0,0.0,0.0883883461356163,51.3800010681152,0.139419376850128,0.0,0.5
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,14.1778402328491,0.0,0.38000077009201,-0.181469455361366,10.0,0.0,0.0,0.0,0.0,4.76033067703247,1.0,0.90824830532074,0.00625451374799013,4.48000001907349,0.0,0.0,1.0,13.3490324020386,0.0,0.16666667163372,1.0,12.9294204711914,0.0,0.333333343267441,0.0,114.050003051758,0.0,1.41421353816986,1.0
+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,0.0674590393900871,19.3234062194824,0.11022587865591,0.307959884405136,-0.0815299972891808,12.055401802063,10.0,7.0,0.0,5.0,4.59183692932129,0.0,1.13996183872223,-0.0590866655111313,1.86555624008179,0.0,0.0,0.0,35.6530113220215,0.0,0.4793361723423,0.0,33.0916633605957,0.0,11.6217460632324,0.188411757349968,54.3699989318848,0.416858673095703,16.8907260894775,0.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0277777779847383,8.54893779754639,0.0124225998297334,0.262317299842834,-0.106095008552074,5.14285707473755,0.0,3.0,3.0,1.0,2.34375,0.0,0.20412415266037,0.107042357325554,1.1851851940155,0.0,0.0,0.0,5.10656118392944,0.0,0.0,1.0,2.66418385505676,0.0,0.0,0.102062076330185,33.3699989318848,0.102062076330185,2.82842707633972,0.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,9.62890243530273,0.0,0.161995515227318,-0.115917377173901,7.0,0.0,0.0,0.0,0.0,3.06122446060181,1.0,0.569035589694977,-0.0974544435739517,2.66666674613953,0.0,0.0,1.0,8.07591533660889,0.0,0.235702261328697,0.0,3.32793498039246,0.0,0.0,0.0,76.75,0.0,0.0,1.0
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.90119993686676,21.504846572876,1.61390435695648,0.323306083679199,-0.326708167791367,9.2421875,0.0,0.0,3.0,0.0,2.56790113449097,3.0,1.65688526630402,-0.347378015518188,1.22222220897675,0.096225045621395,0.0,0.0,29.7232933044434,3.0,0.526099443435669,3.0,22.99338722229,1.5,0.75,1.28617906570435,35.9099998474121,2.73115706443787,3.57165241241455,0.0
+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%2C1-2H3,0.0481125228106976,20.268913269043,0.0714758932590485,0.340085357427597,-0.178155511617661,14.4099721908569,10.0,6.0,0.0,6.0,6.43787002563477,0.0,1.13807117938995,0.0924159958958626,3.32179927825928,0.0,0.0,0.0,31.100040435791,0.0,0.319035589694977,0.0,23.9931087493896,0.0,5.26933193206787,0.136082768440247,70.5,0.310875236988068,15.0080585479736,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,6.77446889877319,0.0,0.168171614408493,-0.0867317318916321,6.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,1.56066012382507,0.0154554387554526,5.33333349227905,0.353553384542465,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,4.0,0.0,0.00335499970242381,-0.00190073996782303,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,0.160255745053291,34.9599075317383,0.274382889270782,0.508023798465729,-0.174432784318924,24.638671875,12.0,8.0,6.0,4.0,11.2276544570923,1.0,2.40474414825439,-0.133374333381653,6.29250907897949,0.0,0.0,0.0,50.8208618164062,5.0,0.403665900230408,2.0,56.2303924560547,0.0,11.4635934829712,0.376823514699936,82.6900024414062,0.725091516971588,30.4315414428711,0.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,14.4033708572388,0.0,0.307690382003784,-0.191014602780342,11.0,0.0,0.0,0.0,0.0,6.69421482086182,1.0,0.402368932962418,-0.0298642683774233,4.44444465637207,0.0,0.0,2.0,15.2938442230225,0.0,0.117851130664349,3.0,13.1548585891724,0.0,0.0,0.0,85.4899978637695,0.0,1.31037068367004,1.41421353816986
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0240562614053488,14.5489377975464,0.0366521999239922,0.309429407119751,-0.176810875535011,11.0769233703613,6.0,3.0,1.0,3.0,5.671875,0.0,0.537457466125488,0.15249215066433,3.0,0.0,0.0,0.0,19.1028366088867,0.0,0.0833333358168602,1.0,15.6604595184326,0.0,1.65096366405487,0.0680413842201233,18.4599990844727,0.144337564706802,7.67819404602051,0.0
+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,0.0865562632679939,20.9089260101318,0.171763509511948,0.0570435300469398,0.000557304476387799,12.7190084457397,10.0,9.0,0.0,1.0,4.77685928344727,0.0,1.327721118927,-0.0115081313997507,1.91920030117035,0.0,1.0,0.0,38.8269233703613,0.0,0.440702944993973,0.0,35.4911079406738,0.0,10.6712808609009,0.234708055853844,34.1399993896484,0.556452393531799,23.7199459075928,0.0
+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%2C1H3,0.166238144040108,28.6468143463135,0.245645403862,0.74701189994812,-0.328907459974289,16.1938781738281,11.0,4.0,0.0,8.0,6.02055168151855,0.0,1.70031785964966,-0.480904787778854,2.33333325386047,0.0,0.0,0.0,54.306022644043,2.0,0.577658295631409,0.0,56.4026641845703,0.0,21.3672943115234,0.522165536880493,74.2200012207031,1.01781952381134,18.3096237182617,0.0
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,13.9888906478882,0.0,0.125104576349258,-0.0555891506373882,9.09090900421143,0.0,0.0,1.0,0.0,4.79289960861206,2.0,0.40824830532074,-0.023014223203063,2.84444451332092,0.0,0.0,2.0,17.6854667663574,0.0,0.0,5.0,10.3807144165039,0.333333343267441,0.0,0.0,65.3399963378906,0.0,0.0,2.0
+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%29,0.0320750139653683,20.8178520202637,0.0185185186564922,0.51091593503952,-0.420172512531281,15.0588235855103,5.0,5.0,0.0,1.0,8.16326522827148,0.0,1.14982986450195,-0.103510238230228,6.47933864593506,0.0,0.0,0.0,21.3249225616455,1.0,0.0833333358168602,2.0,21.0993919372559,0.0,1.94416129589081,0.102062076330185,106.620002746582,0.0589255653321743,9.42196369171143,0.0
+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,0.0518340393900871,36.1089019775391,0.0881382301449776,0.232480511069298,-0.0574504658579826,14.4099721908569,12.0,7.0,0.0,5.0,6.43787002563477,0.0,1.39516818523407,0.0108154136687517,3.99583768844604,0.0,1.0,0.0,38.7280426025391,0.0,0.284517794847488,0.0,34.7267036437988,0.0,3.08133912086487,0.151374712586403,43.3699989318848,0.291233360767365,13.0106897354126,0.0
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,13.6289024353027,0.0,0.157817542552948,-0.112798593938351,11.0,0.0,0.0,3.0,0.0,6.69421482086182,1.0,0.5,-0.0830141082406044,5.28925609588623,0.0,0.0,1.0,13.4082860946655,0.0,0.16666667163372,4.0,11.4906749725342,0.0,0.0,0.0,76.75,0.0,1.20855021476746,1.0
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0883883461356163,13.9089260101318,0.125,0.222288012504578,-0.102290071547031,10.0833330154419,0.0,0.0,6.0,0.0,4.296875,0.0,1.11535501480103,0.00916536804288626,2.77777767181396,0.125,0.0,0.0,16.1627388000488,0.0,0.0,7.0,15.4911079406738,0.0,0.0,0.0883883461356163,63.3199996948242,0.125,2.33747792243958,0.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0532932952046394,12.5489377975464,0.0708615332841873,0.244870468974113,-0.141916289925575,7.63888883590698,5.0,4.0,2.0,2.0,3.1640625,0.0,0.622008442878723,-0.0294161457568407,1.60000002384186,0.0,0.0,0.0,15.6604595184326,0.0,0.0833333358168602,2.0,8.99627590179443,0.0,1.65096366405487,0.151374712586403,26.2999992370605,0.282117545604706,8.44211196899414,0.0
+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%29,0.0598527938127518,17.1344566345215,0.0423489958047867,0.131079733371735,-0.0749018043279648,12.4567470550537,10.0,9.0,0.0,3.0,6.07438039779663,0.0,0.945705771446228,-0.00085377017967403,3.76923084259033,0.0,0.0,1.0,20.6644630432129,0.0,0.0833333358168602,0.0,17.8303699493408,0.0,2.00414514541626,0.185395404696465,32.5900001525879,0.165963649749756,12.6058540344238,0.0
+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%29,0.020833333954215,25.8726825714111,0.0433563962578773,0.453916877508163,-0.367327481508255,14.0625,0.0,0.0,0.0,0.0,6.07438039779663,0.0,1.90403020381927,-0.34142929315567,4.81663513183594,0.25,0.0,1.0,26.4238719940186,2.0,0.0,1.0,28.9024486541748,0.0,1.5,0.0680413842201233,84.2699966430664,0.164266422390938,1.63976919651031,0.0
+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%29,0.106834717094898,25.1166439056396,0.114541046321392,0.174915611743927,-0.098772220313549,12.4567470550537,5.0,4.0,1.0,2.0,5.55765581130981,0.0,1.03745746612549,-0.0191033855080605,3.02972650527954,0.0,1.0,0.0,27.4687175750732,2.0,0.25,1.0,22.6650505065918,0.0,2.18224716186523,0.234708055853844,125.0,0.323895931243896,9.28654956817627,0.288675129413605
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,23.0501861572266,0.0,0.397429376840591,-0.230479955673218,15.0,0.0,0.0,1.0,0.0,8.18685150146484,0.0,1.42886900901794,0.00772737246006727,10.2857141494751,0.0,3.0,0.0,18.8704147338867,1.0,0.0,2.0,20.9774398803711,0.56462162733078,0.0,0.0,130.110000610352,0.0,2.0,0.0
+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%29,0.143186122179031,77.0734558105469,0.182125136256218,0.773475348949432,-0.462437689304352,42.1487617492676,24.0,16.0,1.0,8.0,18.2975158691406,2.0,6.21711492538452,-0.0123328743502498,11.5200004577637,0.866025388240814,0.0,0.0,102.32585144043,1.0,1.63237142562866,4.0,99.3236923217773,0.100000001490116,9.47722816467285,0.416666656732559,194.729995727539,0.483413755893707,47.9925193786621,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,100.228935241699,0.0,0.116667233407497,-0.0204532295465469,6.0,0.0,0.0,1.0,0.0,3.20000004768372,0.0,0.288675129413605,-0.00328892027027905,3.0,0.0,0.0,0.0,73.4994583129883,1.0,0.0,2.0,19.6369514465332,0.0,0.0,0.0,0.0,0.0,2.0,0.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0500000007450581,12.9888906478882,0.0447213612496853,0.127787634730339,-0.0815860629081726,8.10000038146973,0.0,0.0,1.0,0.0,4.0,2.0,0.40824830532074,-0.100789979100227,2.28571438789368,0.0,0.0,2.0,13.7130851745605,0.0,0.0,4.0,9.46347427368164,0.5,0.0,0.0833333358168602,65.3399963378906,0.117851130664349,0.0,2.30940103530884
+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,0.0637375190854073,21.0978755950928,0.116054050624371,0.366812855005264,-0.0878835543990135,13.0050001144409,10.0,6.0,0.0,6.0,4.83555555343628,0.0,1.35069239139557,-0.104478187859058,1.98347103595734,0.0,0.0,0.0,39.6492881774902,0.0,0.533291578292847,0.0,38.8624114990234,0.0,14.3172817230225,0.17311979830265,74.5999984741211,0.462436646223068,16.0331611633301,0.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,4.50204420089722,0.0,0.0702685862779617,-0.0280794370919466,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0779184103012085,9.13445663452148,0.0509087592363358,0.183382913470268,-0.108138963580132,6.125,0.0,0.0,2.0,0.0,2.51999998092651,1.0,0.402368932962418,-0.0361551567912102,1.25,0.0,0.0,0.0,7.99627590179443,0.0,0.117851130664349,3.0,3.33209204673767,0.0,0.0,0.201184466481209,20.3099994659424,0.16666667163372,2.37841415405273,0.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.248425260186195,22.6154937744141,0.27322855591774,0.0788777470588684,-0.0670983344316483,6.69421482086182,6.0,4.0,0.0,2.0,2.55999994277954,0.0,0.622008442878723,-0.00359984207898378,1.24099719524384,0.0,0.0,0.0,18.011510848999,1.0,0.0833333358168602,0.0,11.1755409240723,0.0,1.88988161087036,0.315641134977341,79.9300003051758,0.398271471261978,5.24148273468018,0.0
+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%2C1-6H2,0.0,75.0248107910156,0.0,0.877433478832245,-0.591778993606567,20.0,0.0,0.0,3.0,0.0,10.6875,0.0,1.5391491651535,0.154575809836388,7.55555534362793,0.176776692271233,0.0,0.0,68.7642059326172,3.0,0.0,6.0,98.7882614135742,0.0,0.75,0.0,54.5699996948242,0.0,6.15591335296631,0.0
+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%2C1-3H3,0.0,37.6468124389648,0.0,0.829734861850739,-0.474552631378174,33.0,0.0,0.0,19.0,0.0,25.1036739349365,0.0,1.07014954090118,0.157544001936913,23.5102043151855,0.0,0.0,0.0,40.2019500732422,1.0,0.0,20.0,41.423755645752,0.0,1.60789358615875,0.0,78.9000015258789,0.0,14.6694717407227,0.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0555555559694767,15.7199764251709,0.0713587254285812,0.0341497547924519,-0.0120241148397326,11.484375,10.0,8.0,1.0,4.0,5.36507940292358,0.0,0.98559856414795,0.00160848628729582,3.5,0.0,0.0,0.0,18.6647415161133,0.0,0.0,1.0,12.3323707580566,0.0,1.53261888027191,0.16666667163372,52.0400009155273,0.284517794847488,14.3116302490234,0.0
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,12.2689142227173,0.0,0.149139165878296,-0.0523344874382019,10.0,1.0,0.0,1.0,0.0,5.76000022888184,1.0,0.61237245798111,0.0171087086200714,5.53086423873901,0.0,0.0,1.0,10.8823909759521,1.0,0.0,2.0,10.8821125030518,0.0,0.0,0.0,52.9000015258789,0.0,1.31037068367004,1.0
+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%2C1-3H3,0.401619553565979,26.3234062194824,0.942852556705475,0.252665162086487,-0.0690822303295135,17.4156379699707,1.0,0.0,8.0,0.0,5.49728393554688,0.0,3.19566488265991,-0.082124724984169,2.26420140266418,0.396689891815186,0.0,0.0,55.988826751709,4.0,1.86344802379608,8.0,44.7670211791992,0.0,5.68821859359741,0.453541606664658,57.5299987792969,1.1479287147522,19.1567497253418,0.0
+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%29,0.0535190440714359,37.469409942627,0.141539007425308,0.461895674467087,-0.270260214805603,17.3553714752197,4.0,3.0,1.0,3.0,8.0222225189209,0.0,1.69999074935913,-0.148052766919136,5.28979587554932,0.0,0.0,1.0,43.0176963806152,2.0,0.232307806611061,2.0,42.5695838928223,0.0,6.06963872909546,0.136082768440247,99.0199966430664,0.348461717367172,10.0409135818481,0.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0641500279307365,14.7199764251709,0.0320750139653683,0.0307658463716507,2.0498780941125e-05,10.5155553817749,12.0,10.0,0.0,2.0,5.77777767181396,0.0,0.40824830532074,-0.00110895384568721,3.59183669090271,0.0,0.0,0.0,16.3294811248779,0.0,0.0,0.0,10.9971113204956,0.0,0.333333343267441,0.20412415266037,24.0599994659424,0.144337564706802,7.16293048858643,0.0
+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%2C1H3,0.136147990822792,16.7199764251709,0.220315843820572,0.0798927396535873,-0.0383247584104538,11.1111106872559,10.0,7.0,0.0,1.0,4.34911251068115,0.0,0.969088971614838,0.00149461149703711,1.76454293727875,0.0,0.0,0.0,27.9971122741699,0.0,0.277777791023254,1.0,23.6647415161133,0.0,5.29611921310425,0.378179311752319,,0.731359124183655,16.0852966308594,0.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.77446889877319,0.0,0.168022021651268,-0.0895852074027061,3.20000004768372,0.0,0.0,2.0,0.0,1.44000005722046,0.0,0.0,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,6.13445711135864,0.0,0.0244477801024914,0.00615544570609927,5.0,1.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-0.00618324382230639,4.0,0.0,0.0,1.0,2.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.5900001525879,0.0,0.0,0.0
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,7.26891422271729,0.0,0.137647420167923,-0.026994975283742,5.0,0.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,0.0252034142613411,4.0,0.0,1.0,0.0,3.10693192481995,0.0,0.0,1.0,0.0,0.0,0.0,0.0,60.1599998474121,0.0,0.0,0.0
+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%29,0.0,16.6289024353027,0.0,0.207670852541924,-0.169192403554916,14.0,0.0,0.0,4.0,0.0,9.55102062225342,1.0,0.402368932962418,-0.123417653143406,7.03999996185303,0.0,0.0,2.0,18.0727481842041,0.0,0.117851130664349,6.0,17.3213233947754,0.0,0.0,0.0,65.2600021362305,0.0,2.0800838470459,1.41421353816986
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0240562614053488,14.0433835983276,0.0354054644703865,0.135392814874649,-0.0101671973243356,9.09090900421143,6.0,3.0,0.0,3.0,3.59999990463257,0.0,0.971404492855072,0.00350089464336634,2.21453285217285,0.0,1.0,0.0,17.2107582092285,0.0,0.333333343267441,0.0,10.3528184890747,0.0,1.65096366405487,0.0680413842201233,80.3899993896484,0.175366476178169,5.85380077362061,0.0
+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%2C1H3,0.0642361119389534,23.4578647613525,0.12639494240284,0.309093177318573,-0.0666496306657791,14.9173555374146,9.0,6.0,0.0,6.0,5.65289258956909,0.0,1.58440625667572,-0.0187786258757114,2.390625,0.0,1.0,0.0,43.649845123291,0.0,0.627484321594238,0.0,45.0296783447266,0.0,13.8563365936279,0.175925925374031,68.2799987792969,0.422030478715897,15.9953508377075,0.0
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,25.3966674804688,0.0802477896213531,0.185845866799355,-0.058704674243927,13.4320983886719,12.0,8.0,0.0,4.0,5.32544374465942,0.0,1.77670896053314,0.00279146619141102,3.0625,0.16666667163372,0.0,0.0,36.000617980957,0.0,0.622008442878723,0.0,26.3286762237549,0.0,1.53261888027191,0.16666667163372,94.5599975585938,0.25,12.3619976043701,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,5.77446889877319,0.0,0.0706992447376251,-0.0160443913191557,5.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0
+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%29,0.123244717717171,23.89111328125,0.120738692581654,0.307073175907135,-0.137584418058395,10.5155553817749,3.0,2.0,0.0,2.0,4.24489784240723,0.0,1.12200844287872,0.171102777123451,2.34319519996643,0.0,1.0,0.0,24.183687210083,1.0,0.25,0.0,20.3844223022461,0.0,2.52506470680237,0.321975260972977,,0.435857951641083,3.69772696495056,0.365148365497589
+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%29,0.177121207118034,36.1706161499023,0.298699021339417,0.554041504859924,-0.299468994140625,19.7530860900879,10.0,7.0,2.0,5.0,8.34714031219482,1.0,1.97197377681732,-0.00458543980494142,4.13527965545654,0.0,0.0,0.0,49.3911361694336,2.0,0.459564566612244,1.0,47.6015815734863,0.0,11.2252759933472,0.38864454627037,68.5299987792969,0.748911738395691,21.5080966949463,0.0
+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%2C1-2H3,0.0481125228106976,17.7199764251709,0.109910994768143,0.0351389832794666,-0.0147955995053053,13.4320983886719,8.0,6.0,1.0,6.0,5.76000022888184,0.0,1.35105729103088,-0.00644512753933668,3.48444437980652,0.0,0.0,0.0,24.9971122741699,0.0,0.333333343267441,1.0,16.3323707580566,0.0,4.50854015350342,0.136082768440247,52.0400009155273,0.368390560150146,15.8385400772095,0.0
+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%29,0.0920459628105164,38.4766311645508,0.169249266386032,0.532957494258881,-0.293794274330139,23.6586894989014,7.0,5.0,1.0,4.0,11.0394811630249,0.0,2.81377935409546,-0.0776382759213448,7.57119989395142,0.288675129413605,0.0,1.0,49.3816108703613,2.0,0.550863802433014,5.0,41.2761383056641,0.0,3.83851146697998,0.293633610010147,,0.5838942527771,15.060097694397,0.0
+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%29,0.163430035114288,16.079963684082,0.286269396543503,0.134582966566086,-0.0549320131540298,10.1730108261108,5.0,4.0,3.0,2.0,3.78559994697571,0.0,1.10490465164185,-0.0541762560606003,1.6457142829895,0.0,0.0,0.0,25.3294811248779,3.0,0.247525274753571,1.0,21.7170867919922,0.0,7.79327058792114,0.350916475057602,,0.691662490367889,10.8581981658936,0.0
+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%2C1-4H3,0.0555555559694767,21.079963684082,0.0526229776442051,0.196440890431404,-0.121314816176891,16.3718814849854,11.0,8.0,0.0,4.0,7.31985712051392,2.0,1.52578341960907,0.0107605876401067,4.25,0.0,0.0,0.0,31.3294811248779,0.0,0.52578341960907,0.0,24.9971122741699,0.100000001490116,3.34162521362305,0.16666667163372,30.3299999237061,0.19245009124279,15.6241292953491,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,10.2689142227173,0.0,0.198614105582237,-0.0550663843750954,8.0,1.0,0.0,0.0,0.0,3.9375,1.0,0.696923434734344,0.0175745915621519,5.0,0.0,0.0,1.0,7.55002069473267,0.0,0.0,1.0,6.38383531570435,0.0,0.0,0.0,49.7400016784668,0.0,1.0,1.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.020833333954215,10.3599882125854,0.0745281279087067,0.0178787317126989,-0.00826219841837883,8.10000038146973,3.0,2.0,0.0,4.0,2.93877553939819,0.0,0.952529728412628,-0.00885003712028265,1.75,0.0,0.0,0.0,13.664740562439,0.0,0.272165536880493,0.0,7.16618537902832,0.0,3.53277564048767,0.0555555559694767,26.0200004577637,0.222222223877907,5.11154460906982,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0220970865339041,7.43995237350464,0.0,0.143685355782509,-0.117957346141338,4.16666650772095,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.288675129413605,-0.0119623141363263,0.979591846466064,0.0,0.0,0.0,2.52617335319519,0.0,0.0,1.0,0.0,0.0,0.0,0.144337564706802,59.939998626709,0.0,0.5,0.0
+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%2C7H2,0.153896108269691,17.9089260101318,0.218667790293694,0.0602665618062019,-0.0017831166042015,11.1111106872559,8.0,7.0,1.0,5.0,4.34911251068115,0.0,1.10549890995026,-0.00601186463609338,1.96604943275452,0.0,1.0,0.0,26.660737991333,0.0,0.358304977416992,1.0,20.660737991333,0.0,5.14592981338501,0.37359693646431,34.1399993896484,0.619346439838409,17.1613941192627,0.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,35.8510131835938,0.0,0.175556600093842,-0.140445277094841,5.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,,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
+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%29,0.0621898733079433,27.3771915435791,0.0674257501959801,0.675445020198822,-0.517523109912872,14.0625,0.0,1.0,0.0,2.0,5.55765581130981,0.0,2.4018611907959,0.208081766963005,4.42361116409302,0.353553384542465,1.0,0.0,24.7582416534424,0.0,0.287863373756409,2.0,23.6017208099365,0.5,0.5,0.219821989536285,,0.322104275226593,2.94168281555176,0.81649661064148
+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%2C1-3H3,0.0555555559694767,19.079963684082,0.0650455802679062,0.149966642260551,-0.0553979463875294,14.4099721908569,11.0,8.0,0.0,4.0,6.96320009231567,1.0,1.1969233751297,-0.00216462020762265,4.56599283218384,0.0,0.0,2.0,24.6618518829346,0.0,0.16666667163372,0.0,18.3294811248779,0.0,1.48674774169922,0.16666667163372,27.9599990844727,0.249296993017197,11.0019655227661,0.365148365497589
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0240562614053488,16.8178520202637,0.0455728359520435,0.115718580782413,0.00488941185176373,11.0769233703613,5.0,3.0,0.0,3.0,4.48148155212402,,1.20511829853058,-0.00685753207653761,2.72108840942383,0.0,,,21.4876613616943,0.0,0.398974478244781,0.0,18.0132789611816,0.25,1.65096366405487,0.0680413842201233,68.2799987792969,0.146608799695969,5.85380077362061,0.0
+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%2C1-3H3,0.0240562614053488,19.6833953857422,0.0416575223207474,0.298204928636551,-0.107393138110638,15.0588235855103,4.0,3.0,1.0,3.0,6.25,0.0,2.36539793014526,0.0168394390493631,5.01760005950928,0.353553384542465,0.0,0.0,25.0442943572998,1.0,0.235702261328697,2.0,21.0993919372559,0.0,2.94168281555176,0.0680413842201233,72.7200012207031,0.155437618494034,10.3251247406006,0.0
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,13.4872226715088,0.0,0.232009291648865,-0.0882729589939117,3.20000004768372,0.0,0.0,1.0,0.0,1.0,0.0,0.20412415266037,0.0275864638388157,0.639999985694885,0.0,0.0,0.0,6.88372325897217,1.0,0.0,2.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,2.0,0.0
+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%29,0.252492874860764,106.711364746094,0.409390330314636,2.85620522499084,-1.46926975250244,77.353515625,1.0,2.0,21.0,4.0,33.2376556396484,6.0,8.23192310333252,1.33364951610565,17.3600959777832,0.0,0.0,4.0,208.834686279297,19.0,3.13955426216125,8.0,244.418197631836,1.38262724876404,0.0,0.420313686132431,,0.987238585948944,0.0,2.99563217163086
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,9.90892601013184,0.0,0.0652778372168541,0.00702095637097955,8.0,0.0,0.0,3.0,0.0,3.9375,0.0,0.5,-0.0154998060315847,2.8125,0.0,1.0,0.0,9.660737991333,1.0,0.16666667163372,2.0,6.32836771011353,0.0,0.0,0.0,34.1399993896484,0.0,2.0,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,8.90892601013184,0.0,0.0988028720021248,-0.0633709132671356,7.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.40824830532074,-0.0186936315149069,6.0,0.0,0.0,1.0,5.16246128082275,1.0,0.0,1.0,3.66446256637573,0.0,0.0,0.0,38.6599998474121,0.0,1.0,0.0
+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%2C1-2H3,0.0758903026580811,22.2144203186035,0.0660036280751228,0.241781741380692,-0.0492496341466904,16.3718814849854,9.0,4.0,0.0,2.0,8.44444465637207,1.0,1.03025674819946,-0.0683171004056931,5.05785131454468,0.0,0.0,2.0,29.4922218322754,0.0,0.0833333358168602,3.0,22.6891918182373,0.100000001490116,0.793700516223907,0.16666667163372,51.0200004577637,0.249296993017197,10.000599861145,0.80820620059967
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0532932952046394,12.5489377975464,0.0708615332841873,0.244870468974113,-0.141916289925575,7.63888883590698,5.0,4.0,2.0,2.0,3.1640625,0.0,0.622008442878723,-0.0294161457568407,1.60000002384186,0.0,0.0,0.0,15.6604595184326,0.0,0.0833333358168602,2.0,8.99627590179443,0.0,1.65096366405487,0.151374712586403,26.2999992370605,0.282117545604706,8.44211196899414,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.015625,51.3382377624512,0.0955731347203255,0.226349651813507,-0.00179769203532487,10.0833330154419,6.0,0.0,0.0,6.0,3.3950617313385,,1.15470051765442,-0.0553342513740063,1.5625,0.0,,,77.8965454101562,0.0,0.666666686534882,0.0,58.8057632446289,0.0,9.1254653930664,0.0370370373129845,20.2299995422363,0.222222223877907,0.0,0.0
+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,0.111542902886868,20.0,0.208587795495987,0.0,0.0,12.534722328186,12.0,12.0,0.0,0.0,4.75,0.0,1.16105437278748,0.0,1.82082641124725,0.0,0.0,0.0,40.0,0.0,0.372661560773849,0.0,35.0,0.0,13.0823335647583,0.307846754789352,0.0,0.675262272357941,31.8787746429443,0.0
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.129099443554878,24.7499504089355,0.445033371448517,0.105320245027542,-0.0814521536231041,9.09090900421143,0.0,0.0,0.0,0.0,3.59999990463257,1.0,0.896162390708923,-0.0600733235478401,1.9753086566925,0.0,0.0,1.0,23.7292385101318,3.0,0.19245009124279,0.0,20.4489231109619,0.0,1.5,0.0555555559694767,83.2699966430664,0.205950379371643,0.0,1.0
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.0589255653321743,10.0,0.0883883461356163,0.00875798985362053,-0.00237844698131084,8.10000038146973,1.0,0.0,3.0,0.0,3.40828394889832,0.0,0.788675129413605,0.001416519517079,2.28571438789368,0.0,0.0,0.0,11.0,1.0,0.16666667163372,3.0,6.0,0.0,1.31037068367004,0.0833333358168602,0.0,0.131445854902267,7.06555128097534,0.0
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,16.4944458007812,0.0,0.0618683211505413,-0.0366798937320709,15.0,0.0,0.0,9.0,0.0,12.0714282989502,1.0,0.288675129413605,-0.0256960652768612,11.928994178772,0.0,0.0,1.0,13.9965543746948,0.0,0.0,10.0,11.6644620895386,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+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%29,0.0661547183990479,47.3967666625977,0.158829405903816,0.606836438179016,-0.224177345633507,23.6586894989014,12.0,6.0,0.0,6.0,8.859375,0.0,4.316565990448,-0.146365493535995,5.43751811981201,0.577350258827209,0.0,1.0,66.1001434326172,0.0,1.17462301254272,0.0,63.9806175231934,0.0,10.6923065185547,0.181443691253662,166.960006713867,0.469878643751144,18.0072765350342,0.0
+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%2C1-4H3,0.182282716035843,32.7812728881836,0.24728998541832,1.05591678619385,-0.484693378210068,21.7027339935303,2.0,0.0,4.0,0.0,8.02469158172607,1.0,3.06601619720459,0.249525681138039,4.30221223831177,0.25,0.0,0.0,62.8465538024902,3.0,1.42416501045227,5.0,60.2984199523926,0.0,6.5189266204834,0.457630306482315,105.669998168945,0.705784499645233,12.1310176849365,0.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,10.9089260101318,0.0,0.0521444082260132,-0.00174343504477292,9.0,2.0,0.0,2.0,0.0,4.83950614929199,0.0,0.5,-0.0075646466575563,3.55555558204651,0.0,1.0,0.0,10.660737991333,0.0,0.16666667163372,2.0,8.494553565979,0.0,0.0,0.0,34.1399993896484,0.0,2.38110160827637,0.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.015625,52.3382377624512,0.0949643030762672,0.315867394208908,-0.0824853256344795,11.0769233703613,6.0,0.0,0.0,6.0,4.02216053009033,0.0,1.09833323955536,-0.00238782679662108,1.77514791488647,0.0,0.0,0.0,79.8965454101562,0.0,0.601579308509827,0.0,66.7092361450195,0.0,9.1254653930664,0.0370370373129845,9.22999954223633,0.211374327540398,0.0,0.0
+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%2C1-6H2,0.0,288.296844482422,0.0,0.775110244750977,-0.584031879901886,20.0,0.0,0.0,3.0,0.0,10.6875,0.0,1.79280209541321,-0.225339785218239,9.5625,0.176776692271233,0.0,0.0,203.039840698242,3.0,0.0,6.0,100.779823303223,0.0,0.5,0.0,54.5699996948242,0.0,5.5027928352356,0.0
+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%29,0.216506347060204,17.9821853637695,0.104443646967411,0.235454559326172,-0.169594138860703,8.10000038146973,0.0,0.0,1.0,0.0,4.0,0.0,0.492799282073975,0.104608587920666,2.65088748931885,0.0,0.0,1.0,13.02907371521,2.0,0.0,1.0,8.66661834716797,0.0,0.5,0.201184466481209,85.75,0.142258897423744,1.70914804935455,0.0
+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%2C1-2H3,0.327493518590927,22.5489387512207,0.701946496963501,0.201166540384293,-0.0481378734111786,14.5833330154419,2.0,0.0,9.0,0.0,4.74687719345093,0.0,2.39445400238037,0.00141182879451662,1.92627823352814,0.235702261328697,0.0,0.0,45.9925537109375,4.0,1.08504247665405,8.0,35.328369140625,0.0,5.02609777450562,0.428855359554291,37.2999992370605,0.974374115467072,19.4902648925781,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0240562614053488,9.7199764251709,0.0518340393900871,0.0318416431546211,-0.00993948988616467,7.11111116409302,5.0,3.0,0.0,3.0,2.72222232818604,0.0,0.760079681873322,-0.0151079334318638,1.70414197444916,0.0,0.0,0.0,10.8309259414673,0.0,0.16666667163372,0.0,4.69235849380493,0.0,1.65096366405487,0.0680413842201233,52.0400009155273,0.20412415266037,5.85380077362061,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0416666679084301,7.54893827438354,0.0,0.363465756177902,-0.181732878088951,4.16666650772095,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.0,0.181732878088951,1.33333337306976,0.0,0.0,0.0,3.77446913719177,0.0,0.0,4.0,0.0,0.0,0.0,0.125,18.4599990844727,0.0,0.0,0.0
+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%29,0.0555555559694767,19.6365013122559,0.0506993904709816,0.194471120834351,-0.0950567200779915,13.4320983886719,10.0,8.0,0.0,4.0,6.25,0.0,1.23438096046448,-0.00164225057233125,4.0,0.0,0.0,1.0,23.8280334472656,0.0,0.0833333358168602,0.0,19.4121551513672,0.0,2.66940569877625,0.16666667163372,32.5900001525879,0.23848395049572,14.960919380188,0.0
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0320750139653683,11.4944448471069,0.0143443830311298,0.0515683069825172,-0.0287696048617363,8.10000038146973,6.0,5.0,0.0,1.0,4.0,1.0,0.402368932962418,-0.0200254693627357,2.28571438789368,0.0,0.0,1.0,12.3289251327515,0.0,0.117851130664349,0.0,8.16273975372314,0.0,0.0,0.102062076330185,32.6699981689453,0.0589255653321743,3.04182171821594,1.0
+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%29,0.0809129029512405,22.3122978210449,0.0591005310416222,0.577361583709717,-0.307927548885345,13.4320983886719,3.0,2.0,0.0,2.0,5.76000022888184,1.0,1.39516818523407,0.116700418293476,3.48444437980652,0.0,1.0,2.0,26.0607109069824,0.0,0.284517794847488,1.0,20.3727874755859,0.16666667163372,1.55034387111664,0.411866188049316,124.220001220703,0.523541152477264,5.89347696304321,1.33748066425323
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,1.13841998577118,23.8581314086914,3.33132171630859,0.229506134986877,-0.193208903074265,6.50887584686279,0.0,0.0,0.0,0.0,1.83673465251923,3.0,1.02923774719238,-0.274789959192276,0.87791496515274,0.096225045621395,0.0,0.0,30.0129337310791,0.0,0.644337594509125,3.0,12.0,1.5,0.0,0.70710676908493,50.9300003051758,2.00969266891479,0.0,0.0
+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%29,0.0902296081185341,27.6655807495117,0.106034249067307,0.401251345872879,-0.198841705918312,13.4320983886719,3.0,2.0,0.0,2.0,5.76000022888184,0.0,1.44570577144623,0.153337508440018,3.48444437980652,0.0,1.0,2.0,30.351749420166,0.0,0.25,0.0,31.4964447021484,0.0,3.38654565811157,0.287457466125488,145.570007324219,0.464041620492935,3.71151256561279,0.504717230796814
+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%2C17H2,0.0598527938127518,20.9089260101318,0.0484449155628681,0.295175641775131,-0.192517504096031,15.3900003433228,12.0,9.0,0.0,3.0,8.32320022583008,0.0,0.811611413955688,-0.101462237536907,5.11999988555908,0.0,0.0,0.0,26.4911079406738,0.0,0.19245009124279,1.0,22.2656688690186,0.0,2.19251728057861,0.185395404696465,52.3199996948242,0.203614637255669,12.5101585388184,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0277777779847383,13.6833953857422,0.0237628296017647,0.21725906431675,-0.0755610838532448,9.09090900421143,6.0,4.0,0.0,2.0,4.13265323638916,0.0,0.636082768440247,-0.027259599417448,2.21453285217285,0.0,1.0,0.0,16.8783874511719,0.0,0.20412415266037,0.0,14.5417680740356,0.0,1.0,0.0833333358168602,43.3699989318848,0.107038088142872,4.29827976226807,0.0
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.0277777779847383,13.9964895248413,0.0229216124862432,0.115254864096642,-0.0475583486258984,9.09090900421143,6.0,4.0,0.0,2.0,4.13265323638916,1.0,0.6910440325737,-0.023359015583992,2.5,0.0,0.0,1.0,15.4924955368042,0.0,0.117851130664349,0.0,9.7445249557495,0.0,0.333333343267441,0.0833333358168602,32.6699981689453,0.131445854902267,5.65685415267944,1.0
+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%29,0.133306607604027,93.5135040283203,0.261664479970932,1.23233139514923,-0.46342945098877,45.5253982543945,26.0,12.0,0.0,12.0,17.40234375,0.0,8.41408634185791,-0.176460549235344,10.3834991455078,1.15470051765442,0.0,2.0,136.310974121094,0.0,2.30637145042419,0.0,149.746063232422,0.0,22.3068714141846,0.368499606847763,385.959991455078,0.840221405029297,38.9521408081055,0.0
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,10.847728729248,0.0,0.0638763979077339,-0.043231438845396,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,88.6699981689453,0.0,0.0,0.0
+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%29,0.379350036382675,91.9303741455078,0.698858499526978,0.999346673488617,-0.656767308712006,31.5918369293213,7.0,6.0,6.0,3.0,11.3126106262207,2.0,4.4553074836731,0.133059337735176,4.74542760848999,0.201184466481209,0.0,1.0,121.302955627441,5.0,1.82215714454651,4.0,128.101608276367,0.522757947444916,21.7924346923828,0.824619114398956,,1.92423570156097,28.9527835845947,1.01408660411835
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.0778684094548225,22.1711368560791,0.0824442580342293,0.292477875947952,-0.1414924710989,9.55102062225342,3.0,2.0,1.0,2.0,4.02216053009033,0.0,0.833333313465118,0.140568628907204,2.08333325386047,0.0,1.0,0.0,19.2670211791992,1.0,0.25,2.0,19.3852005004883,0.0,1.65096366405487,0.219416096806526,100.089996337891,0.389442652463913,5.8319354057312,0.200000002980232
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0460565350949764,12.4033708572388,0.0264359842985868,0.343413174152374,-0.219208955764771,7.11111116409302,0.0,0.0,0.0,0.0,2.72222232818604,1.0,0.6910440325737,-0.225979670882225,1.4693877696991,0.0,0.0,2.0,12.2935647964478,0.0,0.117851130664349,1.0,7.98796224594116,0.0,0.5,0.260491460561752,82.3300018310547,0.300349175930023,1.41421353816986,1.41421353816986
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,11.4944448471069,0.0,0.0583857260644436,-0.0322740711271763,8.10000038146973,0.0,0.0,5.0,0.0,4.76033067703247,1.0,0.20412415266037,-0.0211227033287287,3.11111116409302,0.0,0.0,1.0,13.3289251327515,0.0,0.0,7.0,9.16273975372314,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,12.0081768035889,0.0,0.407212108373642,-0.154796242713928,6.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,1.56066012382507,0.112854935228825,5.33333349227905,0.353553384542465,0.0,0.0,7.50613260269165,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-2H3,0.0518340393900871,20.9089260101318,0.0656057596206665,0.316135227680206,-0.174412310123444,15.3900003433228,12.0,7.0,0.0,5.0,7.69526624679565,0.0,1.03025674819946,-0.00545046851038933,4.5,0.0,0.0,0.0,27.9928302764893,0.0,0.0833333358168602,0.0,21.4945526123047,0.0,2.779865026474,0.151374712586403,44.4799995422363,0.286596477031708,15.9827899932861,0.0
+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%2C1H3,0.0642361119389534,19.9089260101318,0.129106134176254,0.26698899269104,-0.0760945007205009,13.0050001144409,9.0,6.0,0.0,6.0,4.83555555343628,0.0,1.33241188526154,-0.0419346615672112,1.98347103595734,0.0,0.0,0.0,38.321475982666,0.0,0.601001560688019,0.0,34.3729400634766,0.0,13.8563365936279,0.175925925374031,60.1599998474121,0.445511013269424,15.9953508377075,0.0
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0555555559694767,29.4255065917969,0.0907718539237976,0.0506796278059483,-0.0164571460336447,10.5155553817749,10.0,8.0,0.0,4.0,4.67999982833862,0.0,0.910683631896973,-2.13390758290188e-05,2.75,0.0,0.0,0.0,25.8069496154785,0.0,0.0833333358168602,0.0,21.8069496154785,0.0,2.52506470680237,0.16666667163372,0.0,0.262891709804535,13.6529321670532,0.0
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,9.13445663452148,0.0,0.195098370313644,-0.119906604290009,8.0,0.0,0.0,0.0,0.0,3.9375,1.0,0.5,-0.0183780789375305,2.8125,0.0,0.0,0.0,8.66418361663818,0.0,0.16666667163372,2.0,5.66418409347534,0.0,0.0,0.0,20.3099994659424,0.0,1.0,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,6.54893827438354,0.0,0.203314870595932,-0.0672179237008095,5.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,-0.0898998230695724,4.0,0.0,0.0,0.0,2.66418385505676,0.0,0.0,0.0,1.77446901798248,0.0,0.0,0.0,37.2999992370605,0.0,0.0,0.0
+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%2C6H2,0.111313574016094,14.8544330596924,0.10412809252739,0.138038620352745,-0.0739396959543228,9.55102062225342,2.0,4.0,3.0,1.0,4.48148155212402,1.0,0.469416111707687,-0.054858572781086,2.08333325386047,0.0,0.0,1.0,17.8274803161621,1.0,0.136082768440247,3.0,16.0210056304932,0.0,1.0,0.253436774015427,45.560001373291,0.286596477031708,6.88320255279541,1.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,14.1233472824097,0.0,0.157858401536942,-0.0916610360145569,10.0,0.0,0.0,0.0,0.0,4.76033067703247,1.0,0.879652798175812,-0.145895257592201,4.48000001907349,0.0,1.0,1.0,13.1006908416748,0.0,0.16666667163372,0.0,11.8469696044922,0.333333343267441,0.0,0.0,102.690002441406,0.0,0.0,2.37841415405273
+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%29,0.219020053744316,15.4399518966675,0.315344512462616,0.229221642017365,-0.166599407792091,9.2421875,0.0,0.0,6.0,0.0,3.53875231742859,1.0,0.894173979759216,-0.0481136068701744,1.546875,0.0,0.0,0.0,23.1880264282227,3.0,0.191638320684433,6.0,16.3570995330811,0.0,2.80396580696106,0.37359693646431,53.7000007629395,0.648104131221771,8.9062271118164,1.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0277777779847383,16.0727424621582,0.0475345477461815,0.0410009883344173,-0.0123502882197499,6.125,6.0,4.0,0.0,2.0,2.51999998092651,,0.577350258827209,-0.0010634494246915,1.79999995231628,0.0,,,11.2358455657959,0.0,0.0,0.0,4.11792278289795,0.0,0.333333343267441,0.0833333358168602,26.0200004577637,0.16666667163372,5.65685415267944,0.0
+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%2C1-3H3,0.0919278040528297,29.1344566345215,0.0573041327297688,0.246040821075439,-0.140002518892288,22.6800003051758,15.0,14.0,1.0,4.0,12.0,1.0,1.35956633090973,0.134300261735916,6.76000022888184,0.0,0.0,0.0,42.2176513671875,0.0,0.224513411521912,3.0,44.1624603271484,0.0,6.53404712677002,0.287457466125488,12.4700002670288,0.22488921880722,29.4478054046631,0.0
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0277777779847383,15.4578638076782,0.0263114888221025,0.253664493560791,-0.106612525880337,10.0833330154419,5.0,4.0,0.0,2.0,4.296875,0.0,1.0,0.0082709826529026,2.77777767181396,0.0,1.0,0.0,17.989107131958,0.0,0.333333343267441,0.0,12.8229207992554,0.0,1.31037068367004,0.0833333358168602,71.4400024414062,0.096225045621395,7.06555128097534,0.0
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,6.13445711135864,0.0,0.0985980704426765,-0.054764349013567,5.0,1.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-0.00116690469440073,4.0,0.0,0.0,0.0,2.49827718734741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.0800018310547,0.0,1.0,0.0
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0645497217774391,10.4944448471069,0.0934172347187996,0.0560911558568478,-0.0289624854922295,7.11111116409302,0.0,0.0,4.0,0.0,3.23966932296753,1.0,0.402368932962418,-0.0169413592666388,1.70414197444916,0.0,0.0,1.0,11.3289251327515,1.0,0.117851130664349,4.0,6.16246128082275,0.0,0.0,0.0833333358168602,32.6699981689453,0.142258897423744,2.14913988113403,1.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,5.77446889877319,0.0,0.138594746589661,-0.0584019608795643,5.0,2.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0135728493332863,4.0,0.0,0.0,0.0,2.33209204673767,0.0,0.0,0.0,1.33209192752838,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0
+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%29,0.102765679359436,23.5744094848633,0.146612524986267,0.397951990365982,-0.272665917873383,15.8790168762207,5.0,5.0,2.0,1.0,7.51300716400146,1.0,0.946699976921082,-0.0286766160279512,3.50459718704224,0.0,0.0,0.0,35.0462913513184,3.0,0.330933094024658,4.0,35.5445671081543,0.0,5.45069169998169,0.283505767583847,,0.469534516334534,13.6788063049316,1.88988161087036
+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%2C1-2H3,0.108178533613682,25.2077178955078,0.04837891086936,0.261262387037277,-0.186852395534515,14.4099721908569,6.0,7.0,0.0,2.0,7.55555534362793,2.0,0.945705771446228,0.0686743706464767,4.89795923233032,0.0,0.0,0.0,23.4705638885498,0.0,0.0833333358168602,3.0,24.8352375030518,0.333333343267441,0.333333343267441,0.20412415266037,,0.117851130664349,7.41553068161011,0.63245552778244
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,13.1309461593628,0.0,0.266876935958862,-0.13503660261631,9.0,0.0,0.0,0.0,0.0,4.83950614929199,1.0,0.5,-0.0157875139266253,3.55555558204651,0.0,0.0,1.0,12.0867547988892,0.0,0.16666667163372,2.0,10.5847434997559,0.0,0.0,0.0,76.75,0.0,0.81649661064148,1.0
+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,0.0555555559694767,57.5637664794922,0.095069095492363,0.181655734777451,-0.0869998782873154,15.3900003433228,10.0,8.0,0.0,4.0,6.18549346923828,0.0,2.37293410301208,0.012772997841239,3.98615908622742,0.288675129413605,0.0,0.0,47.5173721313477,1.0,0.38490018248558,0.0,55.3243217468262,0.0,3.34162521362305,0.16666667163372,0.0,0.262891709804535,15.6241292953491,0.0
+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%29,0.0500000007450581,23.5378284454346,0.0781284347176552,0.753251075744629,-0.441086739301682,15.3900003433228,0.0,0.0,1.0,0.0,7.13580226898193,2.0,1.56294882297516,0.321773022413254,5.11999988555908,0.0,0.0,2.0,28.5945777893066,0.0,0.0,7.0,25.8980331420898,0.25,1.19055080413818,0.136082768440247,,0.368390560150146,7.64750289916992,0.872871577739716
+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%2C1-2H3,0.0277777779847383,26.9456043243408,0.0518641658127308,0.343363165855408,-0.219436481595039,15.0588235855103,5.0,4.0,0.0,2.0,6.80529308319092,1.0,1.77216470241547,-0.00254242424853146,5.01760005950928,0.20412415266037,0.0,1.0,31.0499267578125,0.0,0.348461717367172,2.0,24.6576347351074,0.0,0.333333343267441,0.0833333358168602,84.4199981689453,0.125,5.67068290710449,1.0
+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%29,0.0666533038020134,47.3967666625977,0.149838209152222,0.590812921524048,-0.255143344402313,23.6586894989014,12.0,6.0,0.0,6.0,8.859375,0.0,4.23710632324219,0.0686078891158104,5.25777769088745,0.577350258827209,0.0,1.0,68.0492248535156,0.0,1.18675184249878,0.0,68.7629470825195,0.0,10.5928373336792,0.184249803423882,166.960006713867,0.438664078712463,16.8899765014648,0.0
+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%2C1-6H3,0.277948379516602,51.6901969909668,0.577194035053253,1.4899822473526,-0.841692209243774,33.8842163085938,10.0,5.0,7.0,7.0,14.6319446563721,1.0,2.90588569641113,0.250449061393738,6.43681001663208,0.0,0.0,0.0,97.4848098754883,8.0,0.862055361270905,5.0,100.837020874023,0.0,28.4149227142334,0.492096543312073,0.0,1.11555051803589,35.1200637817383,0.333333343267441
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0455728359520435,15.2689142227173,0.0585863515734673,0.142294719815254,-0.0293789822608232,9.55102062225342,7.0,6.0,0.0,1.0,4.02216053009033,0.0,0.772165536880493,-0.031903263181448,1.91999995708466,0.0,1.0,0.0,21.5192813873291,0.0,0.259679704904556,0.0,18.100040435791,0.0,2.38110160827637,0.151374712586403,58.7099990844727,0.24254684150219,8.30252838134766,0.333333343267441
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.102627165615559,20.4833354949951,0.118362203240395,0.419948488473892,-0.250089645385742,14.0625,0.0,0.0,1.0,0.0,6.07438039779663,3.0,1.14675068855286,-0.0859729424118996,3.02972650527954,0.0,0.0,2.0,29.5089302062988,2.0,0.420386165380478,1.0,29.5326690673828,0.908560276031494,2.38110160827637,0.207336157560349,100.230003356934,0.325655966997147,1.31037068367004,3.39886260032654
+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%29,0.136760577559471,19.9089260101318,0.194826200604439,0.255344897508621,-0.113865196704865,13.0050001144409,9.0,7.0,0.0,5.0,5.17479181289673,0.0,1.34915363788605,0.000485346652567387,2.40000009536743,0.0,0.0,1.0,30.9928302764893,0.0,0.323801517486572,0.0,27.3249225616455,0.0,8.90736103057861,0.396968424320221,49.6599998474121,0.71921294927597,17.4995098114014,0.0
+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%29,0.0555555559694767,32.9456062316895,0.0730179771780968,0.417150765657425,-0.197988972067833,19.3263893127441,12.0,8.0,0.0,4.0,8.39273357391357,0.0,2.42410349845886,0.00239838822744787,5.5,0.16666667163372,0.0,2.0,44.6648025512695,0.0,0.622008442878723,0.0,39.6570434570312,0.0,3.07406187057495,0.16666667163372,107.699996948242,0.201184466481209,14.4929752349854,0.0
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,19.4944458007812,0.0,0.0618683211505413,-0.0366798937320709,18.0,0.0,0.0,12.0,0.0,15.0588235855103,1.0,0.288675129413605,-0.0256960652768612,15.0,0.0,0.0,1.0,16.9965553283691,0.0,0.0,13.0,14.6644620895386,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,12.4033708572388,0.0,0.255220711231232,-0.131692856550217,9.0,0.0,0.0,0.0,0.0,4.83950614929199,1.0,0.5,-0.0194794684648514,3.55555558204651,0.0,0.0,1.0,11.7955665588379,0.0,0.16666667163372,2.0,10.0438623428345,0.0,0.0,0.0,96.9800033569336,0.0,0.81649661064148,1.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0320750139653683,7.0,0.0320750139653683,0.00145821506157517,-0.000488055811729282,5.14285707473755,5.0,5.0,0.0,1.0,2.34375,,0.288675129413605,-1.5397899915115e-05,1.5,0.0,,,5.0,0.0,0.0,0.0,1.0,0.0,0.0,0.102062076330185,0.0,0.102062076330185,3.04182171821594,0.0
+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%2C1-4H3,0.0,31.0068016052246,0.0,0.870891332626343,-0.450433939695358,22.2908096313477,3.0,0.0,3.0,0.0,9.46745586395264,1.0,2.53575944900513,0.0978848561644554,5.51770114898682,0.16666667163372,0.0,0.0,57.9655265808105,2.0,1.18995404243469,5.0,56.3021469116211,0.0,7.17539262771606,0.0,93.1399993896484,0.0,14.7560434341431,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,6.49444532394409,,0.125866964459419,-0.0210136231034994,5.0,0.0,0.0,0.0,0.0,2.25,0.0,,0.00920144189149141,4.0,,0.0,1.0,2.33209204673767,0.0,,0.0,0.0,0.0,0.0,,29.4300003051758,,0.0,1.0
+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%29,0.0277777779847383,36.3344345092773,0.0320644564926624,0.373131155967712,-0.168569728732109,17.0526313781738,5.0,4.0,3.0,2.0,9.83364868164062,1.0,0.945705771446228,0.125722497701645,6.81656789779663,0.0,0.0,0.0,28.8810997009277,0.0,0.0833333358168602,7.0,30.6373195648193,0.0,0.685006737709045,0.0833333358168602,40.5400009155273,0.107038088142872,10.6466913223267,0.0
+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%29,0.137453347444534,25.1166439056396,0.165573254227638,0.232532426714897,-0.187744572758675,12.4567470550537,4.0,0.0,0.0,0.0,5.55765581130981,1.0,1.00886201858521,-0.151890367269516,3.02972650527954,0.0,0.0,2.0,29.4144744873047,0.0,0.25,0.0,25.2457790374756,0.0,2.67269611358643,0.287457466125488,106.389999389648,0.397697448730469,5.61932992935181,1.5
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.151152268052101,13.847728729248,0.0866025388240814,0.166126951575279,-0.149864181876183,5.14285707473755,0.0,0.0,0.0,0.0,1.85185182094574,1.0,0.471404522657394,-0.0210218951106071,0.959999978542328,0.0,0.0,0.0,10.1755409240723,1.0,0.16666667163372,2.0,0.0,0.0,0.0,0.235702261328697,56.6199989318848,0.117851130664349,1.0,0.5
+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%29,0.0518340393900871,16.9089260101318,0.0675251036882401,0.27905410528183,-0.258491635322571,11.484375,8.0,7.0,0.0,1.0,5.36507940292358,0.0,0.75809121131897,-0.0879223123192787,2.76543211936951,0.0,0.0,1.0,23.1587371826172,0.0,0.136082768440247,0.0,18.9928302764893,0.0,3.14734530448914,0.151374712586403,41.8199996948242,0.251375645399094,11.1401453018188,0.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0580769516527653,12.3234071731567,0.058547168970108,0.358482718467712,-0.242228090763092,6.69421482086182,6.0,3.0,0.0,3.0,2.55999994277954,0.0,0.622008442878723,-0.0559304244816303,1.24099719524384,0.0,0.0,0.0,12.9925518035889,0.0,0.0833333358168602,1.0,7.77074480056763,0.0,1.65096366405487,0.234708055853844,38.689998626709,0.330230087041855,6.89817905426025,0.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0320750139653683,14.7127532958984,0.0363696478307247,0.0253398139029741,-0.00822960771620274,5.14285707473755,6.0,5.0,0.0,1.0,2.34375,,0.288675129413605,-0.000310150673612952,1.5,0.0,,,8.90347480773926,0.0,0.0,0.0,2.95173740386963,0.0,0.0,0.102062076330185,0.0,0.102062076330185,3.04182171821594,0.0
+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%29,0.284187465906143,41.2631645202637,0.277662605047226,0.400347799062729,-0.288302630186081,16.3718814849854,0.0,0.0,1.0,0.0,8.44444465637207,0.0,1.21886551380157,0.00632217526435852,5.731529712677,0.0,0.0,0.0,36.5402870178223,4.0,0.117851130664349,4.0,36.0811233520508,0.0,2.12515473365784,0.367851138114929,220.399993896484,0.308222562074661,5.34212827682495,0.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,18.036678314209,0.0,0.267620921134949,-0.100243918597698,10.0,0.0,0.0,2.0,0.0,5.76000022888184,0.0,0.569035589694977,0.0223692487925291,5.53086423873901,0.0,0.0,0.0,12.6070861816406,1.0,0.235702261328697,3.0,10.4474334716797,0.0,1.0,0.0,88.620002746582,0.0,2.40685200691223,0.0
+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%29,0.147771224379539,72.9166793823242,0.211281001567841,0.799734055995941,-0.212200790643692,41.6288070678711,30.0,17.0,0.0,13.0,18.0697269439697,0.0,5.53934621810913,-0.193650022149086,10.5024003982544,0.577350258827209,0.0,5.0,112.312637329102,0.0,1.34550678730011,0.0,117.219635009766,0.0,18.88157081604,0.427491962909698,294.459991455078,0.787201344966888,39.8838005065918,0.0
+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%29,0.176365107297897,29.3488788604736,0.154757931828499,0.561092436313629,-0.313222765922546,20.7270412445068,5.0,4.0,4.0,2.0,11.1111106872559,2.0,1.21886551380157,-0.06329395622015,6.84297513961792,0.0,0.0,1.0,37.1250495910645,1.0,0.117851130664349,10.0,31.1003189086914,0.090909093618393,1.20342600345612,0.417703211307526,72.3600006103516,0.490369111299515,11.4403142929077,1.4633172750473
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0912870913743973,29.5244197845459,0.0787234753370285,0.516918659210205,-0.282930165529251,11.484375,0.0,0.0,0.0,0.0,5.91499996185303,2.0,0.606493055820465,0.335050463676453,3.5,0.0,0.0,0.0,31.5990962982178,0.0,0.117851130664349,8.0,27.5719432830811,0.333333343267441,0.0,0.20412415266037,82.3300018310547,0.131094351410866,2.74635624885559,0.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,5.0,0.0,0.00146101729478687,-0.000482969044242054,5.0,1.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-7.99172357801581e-06,4.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+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%2C1-3H3,0.225366085767746,28.0068016052246,0.301487296819687,0.828177630901337,-0.375443369150162,17.8111991882324,1.0,0.0,3.0,0.0,6.06374979019165,1.0,2.87230467796326,-0.0446508452296257,2.80612254142761,0.288675129413605,0.0,0.0,55.6848983764648,3.0,2.18678307533264,4.0,53.1272735595703,0.0,5.68821859359741,0.383276641368866,96.3000030517578,0.594116032123566,9.94646644592285,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.020833333954215,10.3599882125854,0.0745281279087067,0.0189050417393446,-0.00777870789170265,8.10000038146973,3.0,2.0,0.0,4.0,2.93877553939819,0.0,0.942809045314789,0.000671955232974142,1.75,0.0,0.0,0.0,13.498556137085,0.0,0.333333343267441,0.0,6.33237028121948,0.0,3.30192732810974,0.0555555559694767,26.0200004577637,0.222222223877907,5.65685415267944,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,7.54893827438354,0.0,0.249892115592957,-0.149724051356316,6.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.40824830532074,-0.0115832202136517,5.33333349227905,0.0,0.0,0.0,3.33209204673767,0.0,0.0,0.0,2.33209204673767,0.0,0.0,0.0,26.2999992370605,0.0,0.5,0.0
+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%29,0.0,18.0068016052246,0.0,0.722767889499664,-0.352232396602631,13.0,0.0,0.0,0.0,0.0,6.45333337783813,1.0,1.42886900901794,0.63241720199585,8.33333301544189,0.0,0.0,0.0,15.3207960128784,0.0,0.0,3.0,18.9851036071777,0.0,0.75,0.0,115.139999389648,0.0,4.32674884796143,0.0
+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%29,0.20159113407135,16.4399528503418,0.365496009588242,0.229020684957504,-0.166849657893181,10.1730108261108,0.0,0.0,5.0,0.0,3.78559994697571,1.0,1.09929239749908,-0.0502743944525719,1.6457142829895,0.0,0.0,0.0,26.5203971862793,4.0,0.275377541780472,5.0,19.3570995330811,0.0,4.32963848114014,0.348110347986221,53.7000007629395,0.713029801845551,9.28120708465576,1.0
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,16.0005779266357,0.0,0.343220502138138,-0.170959129929543,10.0,0.0,0.0,0.0,0.0,4.0,1.0,1.76478433609009,0.0863198786973953,5.53086423873901,0.353553384542465,0.0,1.0,12.530517578125,0.0,0.0,2.0,13.9435024261475,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+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%29,0.0,14.0433835983276,0.0,0.359595775604248,-0.144698187708855,11.0,0.0,0.0,2.0,0.0,5.625,1.0,1.10517168045044,0.0491924658417702,7.90123462677002,0.0,0.0,1.0,10.8821125030518,0.0,0.0,2.0,10.9928302764893,0.0,0.333333343267441,0.0,73.129997253418,0.0,2.82842707633972,1.0
+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%29,0.0645284727215767,28.4405288696289,0.0581285208463669,0.617892742156982,-0.349193751811981,19.0476188659668,0.0,0.0,4.0,0.0,9.20918369293213,1.0,2.66583180427551,0.115501619875431,9.58579921722412,0.353553384542465,0.0,1.0,25.7217102050781,0.0,0.0,7.0,25.2930908203125,0.0,0.598408460617065,0.16666667163372,107.589996337891,0.165963649749756,5.5662636756897,1.21644043922424
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.020833333954215,33.9127311706543,0.0801852867007256,0.150273352861404,-0.0175785459578037,8.10000038146973,6.0,2.0,0.0,4.0,2.93877553939819,,0.952529728412628,-0.0263081453740597,1.75,0.0,,,31.2385787963867,0.0,0.272165536880493,0.0,36.3255653381348,0.0,3.53277564048767,0.0555555559694767,20.2299995422363,0.222222223877907,5.11154460906982,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,6.54893827438354,0.0,0.279180258512497,-0.147235631942749,3.20000004768372,0.0,0.0,1.0,0.0,1.0,0.0,0.288675129413605,-0.0431030578911304,0.444444447755814,0.0,0.0,0.0,1.33209192752838,0.0,0.0,2.0,0.0,0.0,0.0,0.0,26.2999992370605,0.0,1.41421353816986,0.0
+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%29,0.160207107663155,16.079963684082,0.256880134344101,0.128570348024368,-0.0837952494621277,10.1730108261108,5.0,4.0,1.0,2.0,3.78559994697571,0.0,1.07690334320068,-0.041881013661623,1.6457142829895,0.0,0.0,0.0,25.8280372619629,3.0,0.358304977416992,1.0,18.1909141540527,0.0,7.24288654327393,0.361111104488373,,0.667927622795105,10.8201303482056,0.0
+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%29,0.14139948785305,21.6289024353027,0.20923838019371,0.263081818819046,-0.12129382789135,13.9591836929321,7.0,5.0,0.0,5.0,5.080078125,0.0,2.02133393287659,0.0194474253803492,2.49215793609619,0.16666667163372,0.0,1.0,35.7095947265625,0.0,0.836019217967987,0.0,23.8272018432617,0.0,4.84204006195068,0.451723903417587,77.5400009155273,0.84148120880127,11.6942844390869,0.0
+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%2C1-2H3,0.33823236823082,29.8723449707031,0.772049725055695,0.522666752338409,-0.116196513175964,19.3222351074219,5.0,0.0,6.0,0.0,6.25,0.0,3.17036509513855,0.0700110420584679,2.48601984977722,0.321975260972977,0.0,0.0,64.8661346435547,4.0,1.78144609928131,6.0,60.4200325012207,0.0,6.86643552780151,0.42502373456955,94.8300018310547,1.11664521694183,20.1967220306396,0.0
+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%29,0.148484319448471,28.5311241149902,0.181132480502129,0.281095534563065,-0.155013367533684,13.9591836929321,7.0,4.0,1.0,2.0,5.78000020980835,0.0,1.3717850446701,-0.0291728228330612,2.88000011444092,0.0,1.0,0.0,41.4958534240723,0.0,0.414266437292099,1.0,32.5471611022949,0.0,6.07259321212769,0.274971663951874,118.680000305176,0.544827580451965,11.3806419372559,0.400000005960464
+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%2C7-10H2,0.182595908641815,33.89111328125,0.181140303611755,0.477977275848389,-0.262556284666061,17.4156379699707,7.0,4.0,1.0,2.0,7.70914125442505,1.0,1.43883216381073,0.108117580413818,3.75887584686279,0.0,1.0,0.0,50.8839721679688,0.0,0.441638320684433,5.0,43.5204277038574,0.142857149243355,6.07259321212769,0.377033710479736,112.309997558594,0.580272614955902,16.6691360473633,1.06365919113159
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,6.90892601013184,0.0,0.25019508600235,-0.089219331741333,5.0,0.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,0.049066536128521,4.0,0.0,0.0,0.0,3.10693192481995,0.0,0.0,1.0,0.0,0.0,0.0,0.0,63.3199996948242,0.0,1.0,0.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0706449747085571,12.6289024353027,0.0652283281087875,0.240893259644508,-0.136895745992661,8.10000038146973,0.0,1.0,0.0,2.0,2.93877553939819,0.0,0.897568464279175,0.0779091194272041,1.55017304420471,0.0,1.0,0.0,14.62965965271,0.0,0.350732952356339,0.0,9.60148525238037,0.5,0.5,0.248005643486977,63.6399993896484,0.318447262048721,1.41421353816986,0.81649661064148
+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,3.85983943939209,105.840286254883,12.4850835800171,0.537679433822632,0.0640422403812408,13.4399995803833,0.0,0.0,2.0,0.0,2.22222232818604,0.0,4.779700756073,-0.516125321388245,0.473372787237167,0.716506361961365,0.0,0.0,277.422973632812,1.0,5.76606512069702,0.0,257.476348876953,0.0,0.0,3.41489005088806,0.0,10.5035638809204,0.0,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,6.49444532394409,0.0,0.0653609186410904,-0.041026946157217,5.0,0.0,0.0,0.0,0.0,2.25,1.0,0.40824830532074,-0.0309791192412376,4.0,0.0,0.0,1.0,2.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,18.504846572876,0.0,0.330312192440033,-0.364858984947205,11.0,0.0,0.0,0.0,0.0,3.59999990463257,3.0,1.46225047111511,-0.39861935377121,1.9753086566925,0.096225045621395,0.0,0.0,21.9867744445801,0.0,1.28867518901825,0.0,12.0,1.5,0.0,0.0,36.5999984741211,0.0,0.0,0.0
+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%29,0.0558150969445705,15.9343976974487,0.0539997443556786,0.41605669260025,-0.17573007941246,11.0769233703613,0.0,0.0,1.0,0.0,5.02422142028809,1.0,1.04433107376099,-0.118189662694931,3.32409977912903,0.0,0.0,2.0,17.2950038909912,2.0,0.20412415266037,1.0,16.5437164306641,0.0,2.38110160827637,0.151374712586403,17.0699996948242,0.243120849132538,1.31037068367004,1.59054148197174
+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%2C1-2H3,0.366010159254074,64.4323120117188,0.80411422252655,0.893446266651154,-0.343497186899185,35.3107643127441,5.0,4.0,14.0,2.0,14.6319446563721,1.0,3.996497631073,0.23560830950737,6.95155715942383,0.321975260972977,0.0,0.0,97.0793228149414,4.0,1.86477935314178,13.0,96.721534729004,0.0,8.10690975189209,0.508357048034668,104.139999389648,1.22368335723877,31.6506214141846,0.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.015625,45.5709915161133,0.0864933356642723,0.327585756778717,-0.0217668302357197,12.0714282989502,4.0,0.0,0.0,6.0,4.67999982833862,0.0,1.04196584224701,-0.168950691819191,2.02040815353394,0.0,0.0,0.0,64.5110931396484,0.0,0.536491930484772,0.0,65.2825164794922,0.0,9.1254653930664,0.0370370373129845,47.5800018310547,0.200526431202888,5.24148273468018,0.0
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,14.0433835983276,0.0,0.231049239635468,-0.0617987066507339,11.0,0.0,0.0,2.0,0.0,5.625,1.0,1.0206207036972,0.0711429193615913,6.40000009536743,0.0,0.0,1.0,12.4358568191528,2.0,0.0,2.0,13.7676706314087,0.0,0.25,0.0,73.129997253418,0.0,2.30940103530884,1.0
+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%2C4-5H2,0.148308381438255,16.9089260101318,0.219811335206032,0.0636431500315666,-0.00506223505362868,10.1730108261108,5.0,2.0,3.0,4.0,3.78559994697571,0.0,1.04994332790375,-0.00350326765328646,1.55555558204651,0.0,1.0,0.0,26.8269233703613,1.0,0.348110347986221,3.0,23.4911079406738,0.0,6.08364343643188,0.315235257148743,34.1399993896484,0.563661098480225,15.7143325805664,0.0
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,23.1161251068115,0.0,0.361013442277908,-0.197442963719368,12.0,0.0,0.0,0.0,0.0,7.63888883590698,1.0,0.402368932962418,3.78514705516864e-05,5.32544374465942,0.0,0.0,2.0,18.7361164093018,0.0,0.117851130664349,4.0,17.660062789917,0.0,0.0,0.0,85.4899978637695,0.0,1.63299322128296,1.41421353816986
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,7.90892601013184,0.0,0.251423269510269,-0.215733915567398,6.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.40824830532074,-0.0234279092401266,5.33333349227905,0.0,0.0,0.0,3.49827718734741,0.0,0.0,1.0,2.49827718734741,0.0,0.0,0.0,53.310001373291,0.0,0.5,0.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,5.77446889877319,0.0,0.174689188599586,-0.0814744234085083,3.20000004768372,0.0,0.0,2.0,0.0,1.0,0.0,0.20412415266037,-0.000477831112220883,0.639999985694885,0.0,0.0,0.0,2.33209204673767,1.0,0.0,2.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,2.0,0.0
+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%29,0.124648496508598,43.4688911437988,0.174257785081863,0.675301373004913,-0.313986122608185,19.7530860900879,6.0,3.0,7.0,3.0,9.27392292022705,0.0,1.54731369018555,0.271440804004669,5.04166650772095,0.0,0.0,1.0,55.266788482666,3.0,0.393634557723999,6.0,53.2008895874023,0.0,8.46354866027832,0.23814482986927,59.9199981689453,0.378629595041275,17.9404563903809,0.0
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0277777779847383,12.2689142227173,0.0263114888221025,0.0554909333586693,0.01047417614609,8.10000038146973,6.0,4.0,0.0,2.0,4.0,0.0,0.40824830532074,-0.00091782386880368,2.28571438789368,0.0,0.0,1.0,12.9931087493896,0.0,0.0,0.0,7.66073846817017,0.0,0.333333343267441,0.0833333358168602,61.689998626709,0.117851130664349,5.65685415267944,0.0
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0304290316998959,10.2689142227173,0.0136082759127021,0.147481873631477,-0.055682860314846,6.125,2.0,0.0,0.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0549362823367119,1.79999995231628,0.0,0.0,1.0,8.9372091293335,0.0,0.0,2.0,3.83036923408508,0.0,0.0,0.102062076330185,41.9000015258789,0.0721687823534012,0.0,1.0
+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%2C1H3,0.181236639618874,21.0,0.351989060640335,0.00472608953714371,-5.5544118367834e-05,13.4399995803833,9.0,9.0,2.0,3.0,5.0,0.0,1.36056053638458,0.000320661813020706,1.92627823352814,0.0,0.0,0.0,41.0,0.0,0.477210491895676,2.0,36.0,0.0,14.6705207824707,0.406472027301788,0.0,0.912756025791168,31.6515140533447,0.0
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0277777779847383,14.6289024353027,0.0248451996594667,0.08992038667202,-0.021353542804718,10.0833330154419,6.0,4.0,0.0,2.0,4.88888883590698,1.0,0.606493055820465,-0.0244550108909607,2.77777767181396,0.0,0.0,2.0,17.3254795074463,0.0,0.117851130664349,0.0,11.9931087493896,0.0,0.333333343267441,0.0833333358168602,62.0999984741211,0.107038088142872,5.65685415267944,0.894427180290222
+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%2C1-6H2,0.312860637903214,19.6289024353027,0.475481152534485,0.514885008335114,-0.217502370476723,10.8800001144409,6.0,0.0,0.0,0.0,3.74609780311584,3.0,1.28645730018616,0.191740557551384,1.86555624008179,0.0,0.0,0.0,33.3458671569824,0.0,0.437474399805069,3.0,36.8404197692871,0.766309440135956,6.08364343643188,0.803452134132385,43.1699981689453,1.49169266223907,11.8415718078613,0.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,11.5489377975464,0.0,0.273057341575623,-0.176942571997643,10.0,1.0,0.0,1.0,0.0,5.76000022888184,0.0,0.696923434734344,-0.0329196527600288,7.0,0.0,0.0,0.0,9.32836818695068,1.0,0.0,2.0,9.66045951843262,0.0,0.5,0.0,26.2999992370605,0.0,2.70160007476807,0.0
+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%29,0.107108667492867,34.8117256164551,0.111772589385509,0.809455096721649,-0.431308269500732,16.3718814849854,0.0,3.0,4.0,4.0,6.40582704544067,0.0,2.60760712623596,0.298081129789352,4.25,0.288675129413605,1.0,1.0,39.6226654052734,0.0,0.86237245798111,0.0,36.2425765991211,0.0,3.38654565811157,0.287457466125488,132.679992675781,0.464041620492935,5.87101554870605,0.338061690330505
+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%2C3-4H2,0.184332758188248,47.1749382019043,0.278502225875854,0.43500217795372,-0.228622242808342,12.4567470550537,2.0,0.0,2.0,0.0,4.34911251068115,1.0,2.35380864143372,-0.0228299684822559,2.48828125,0.353553384542465,0.0,0.0,42.1041107177734,2.0,0.36982524394989,2.0,39.1493873596191,0.0,4.24264049530029,0.347716152667999,62.6800003051758,0.615596115589142,6.87156677246094,0.0
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,3.77446913719177,0.0,0.0836360454559326,-0.0332380123436451,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0
+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%2C1H3,0.225366085767746,30.0068016052246,0.301487296819687,0.852550268173218,-0.433201193809509,19.7530860900879,2.0,0.0,4.0,0.0,7.93499994277954,1.0,2.11449432373047,0.0416607372462749,3.70408153533936,0.117851130664349,0.0,0.0,55.0207138061523,2.0,0.97556185722351,6.0,53.9104270935059,0.0,7.17539262771606,0.383276641368866,96.3000030517578,0.594116032123566,17.0301761627197,0.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0555555559694767,14.7199764251709,0.0598527938127518,0.0307658463716507,-0.0100592700764537,10.5155553817749,10.0,8.0,0.0,4.0,4.67999982833862,0.0,0.910683631896973,-0.000353586976416409,2.75,0.0,0.0,0.0,18.6647415161133,0.0,0.0833333358168602,0.0,12.3323707580566,0.0,1.89484846591949,0.16666667163372,52.0400009155273,0.262891709804535,14.0599384307861,0.0
+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%29,0.125863581895828,97.0624465942383,0.275738030672073,1.35550630092621,-0.485535621643066,47.478458404541,26.0,10.0,0.0,14.0,17.8752002716064,0.0,8.81057643890381,-0.193183839321136,10.52734375,1.15470051765442,0.0,2.0,144.746276855469,0.0,2.54207372665405,0.0,158.181365966797,0.0,0.0,0.33791571855545,426.420013427734,0.937020421028137,37.7282447814941,0.0
+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%2C21-22H2,0.0833333358168602,23.079963684082,0.087630569934845,0.0644989758729935,-0.0209264773875475,16.84375,15.0,8.0,0.0,4.0,7.71349859237671,0.0,1.47713649272919,-0.000790099904406816,4.30839014053345,0.0,0.0,0.0,33.9971122741699,0.0,0.16666667163372,0.0,30.498556137085,0.0,6.25644588470459,0.25,75.8899993896484,0.394337564706802,27.5189113616943,0.0
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0559016987681389,8.13445663452148,0.025000000372529,0.0232773516327143,0.00596684031188488,5.14285707473755,1.0,0.0,4.0,0.0,2.34375,0.0,0.20412415266037,-0.00680893799290061,1.1851851940155,0.0,0.0,1.0,4.99655437469482,0.0,0.0,4.0,2.66418385505676,0.0,0.0,0.102062076330185,32.5900001525879,0.102062076330185,2.82842707633972,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,16.4944458007812,0.054755475372076,0.147786676883698,-0.058946006000042,11.484375,12.0,8.0,0.0,4.0,5.36507940292358,0.0,0.98559856414795,-0.00412372127175331,3.5,0.0,0.0,0.0,19.9931087493896,0.0,0.0,0.0,12.9965543746948,0.0,1.53261888027191,0.16666667163372,61.2700004577637,0.284517794847488,12.3619976043701,0.0
+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%2C1H3,0.107536673545837,17.9089260101318,0.147457033395767,0.288147062063217,-0.134993702173233,11.1111106872559,10.0,6.0,0.0,2.0,4.34911251068115,0.0,1.00786781311035,0.0094079002737999,1.86121261119843,0.0,0.0,0.0,28.8783874511719,0.0,0.309489458799362,0.0,22.214204788208,0.0,7.24288654327393,0.361111104488373,48.3899993896484,0.651655793190002,13.9315013885498,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0641500279307365,16.4944458007812,0.0286887660622597,0.0370816253125668,-0.0179251134395599,11.484375,12.0,10.0,0.0,2.0,5.91499996185303,1.0,0.469416111707687,-0.0115553196519613,2.98224854469299,0.0,0.0,1.0,21.9936656951904,0.0,0.136082768440247,0.0,20.3254795074463,0.0,0.5,0.20412415266037,32.6699981689453,0.117851130664349,8.07939052581787,1.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0481125228106976,12.7199764251709,0.0796118155121803,0.030766174197197,-0.00985705945640802,8.59171581268311,8.0,6.0,0.0,2.0,3.3950617313385,0.0,0.743570029735565,0.00240391958504915,1.5625,0.0,0.0,0.0,18.9971122741699,0.0,0.248005643486977,0.0,12.9971113204956,0.0,3.96540641784668,0.136082768440247,52.0400009155273,0.310875236988068,11.106315612793,0.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,7.13445711135864,0.0,0.0238622296601534,0.00603731954470277,6.0,1.0,0.0,1.0,0.0,3.20000004768372,0.0,0.288675129413605,-0.00616778479889035,3.0,0.0,0.0,1.0,4.8303689956665,0.0,0.0,1.0,1.33209192752838,0.0,0.0,0.0,32.5900001525879,0.0,1.0,0.0
+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%2C1-4H3,0.0555555559694767,21.4944458007812,0.0526229776442051,0.287030309438705,-0.150323867797852,16.3718814849854,11.0,8.0,0.0,4.0,7.31985712051392,2.0,1.52578341960907,0.0119398981332779,4.25,0.0,0.0,0.0,31.9931087493896,0.0,0.52578341960907,0.0,25.660737991333,0.100000001490116,3.34162521362305,0.16666667163372,23.5499992370605,0.19245009124279,15.6241292953491,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,3.77446913719177,0.0,0.133489936590195,-0.0432371459901333,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,21.9275512695312,0.0,0.165931820869446,-0.0996491611003876,5.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,,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
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,14.2689142227173,0.0,0.142045959830284,-0.0646494701504707,12.0,0.0,0.0,4.0,0.0,9.09090900421143,1.0,0.20412415266037,-0.0127619644626975,7.43801641464233,0.0,0.0,1.0,12.6610174179077,0.0,0.0,7.0,11.6610174179077,0.0,0.0,0.0,52.9000015258789,0.0,0.0,1.0
+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%29,0.0277777779847383,17.8544330596924,0.0335307456552982,0.240192621946335,-0.121795050799847,14.0625,4.0,4.0,1.0,2.0,7.34999990463257,0.0,1.01474142074585,0.006625821813941,5.26446294784546,0.0,0.0,0.0,20.8272018432617,1.0,0.117851130664349,1.0,19.3254795074463,0.0,2.18224716186523,0.0833333358168602,53.1599998474121,0.107038088142872,8.42557334899902,0.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0320750139653683,9.35998821258545,0.0143443830311298,0.0815154314041138,-0.055240448564291,7.11111116409302,6.0,5.0,0.0,1.0,3.23966932296753,,0.5,0.00376169686205685,2.0,0.0,,,9.33237075805664,0.0,0.16666667163372,0.0,5.16618537902832,0.0,0.0,0.102062076330185,3.24000000953674,0.0589255653321743,3.04182171821594,0.0
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0985360145568848,19.0978755950928,0.138155624270439,0.55374538898468,-0.298381477594376,11.1111106872559,4.0,1.0,3.0,5.0,4.34911251068115,0.0,1.03025674819946,0.19925431907177,1.86121261119843,0.0,0.0,0.0,30.5377655029297,0.0,0.247193872928619,4.0,27.4274806976318,0.0,7.27411651611328,0.264777004718781,48.6699981689453,0.499433964490891,11.7452392578125,0.0
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,11.6289024353027,0.0,0.163310885429382,-0.115903973579407,9.0,1.0,0.0,0.0,0.0,4.83950614929199,1.0,0.5,-0.10156112164259,3.55555558204651,0.0,0.0,1.0,11.4082860946655,0.0,0.16666667163372,1.0,9.32448959350586,0.0,0.0,0.0,76.75,0.0,0.81649661064148,1.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,13.0433835983276,0.0,0.334340661764145,-0.266960173845291,10.0,0.0,0.0,0.0,0.0,5.76000022888184,1.0,0.402368932962418,-0.165701419115067,3.70247936248779,0.0,0.0,1.0,14.0997619628906,0.0,0.117851130664349,2.0,12.2096767425537,0.0,0.0,0.0,58.9700012207031,0.0,1.0,1.0
+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%29,0.111281804740429,27.89111328125,0.113859154284,0.411807656288147,-0.187900200486183,14.4099721908569,1.0,3.0,4.0,4.0,6.43787002563477,0.0,1.44570577144623,0.211335301399231,3.99583768844604,0.0,1.0,1.0,29.4052143096924,0.0,0.25,0.0,28.7197265625,0.0,3.08133912086487,0.287457466125488,,0.474854648113251,5.67444372177124,0.458566069602966
+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%29,0.0709505453705788,40.719554901123,0.132178902626038,0.726965606212616,-0.352679580450058,22.6800003051758,8.0,6.0,4.0,6.0,9.87128162384033,0.0,2.27563285827637,-0.0242920722812414,5.38903045654297,0.0,0.0,1.0,59.1099891662598,2.0,0.625762522220612,2.0,62.662036895752,0.0,16.7636432647705,0.202978551387787,116.419998168945,0.422605067491531,17.8811626434326,0.0
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,12.0433835983276,0.0,0.253093600273132,-0.0632299184799194,9.0,0.0,0.0,1.0,0.0,4.83950614929199,1.0,0.577350258827209,0.0158358979970217,4.5,0.0,0.0,1.0,10.6565818786621,1.0,0.0,2.0,7.93730115890503,0.0,0.0,0.0,73.129997253418,0.0,2.0,1.0
+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%29,0.107306219637394,17.7999401092529,0.158119574189186,0.300049245357513,-0.193178653717041,11.1111106872559,7.0,3.0,0.0,3.0,4.03292179107666,1.0,1.29174244403839,0.0310797151178122,1.76454293727875,0.0,0.0,0.0,29.8803844451904,0.0,0.393802672624588,0.0,22.0494575500488,0.0,6.63197565078735,0.381648242473602,64.9000015258789,0.715386986732483,6.98857831954956,0.877205312252045
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,97.0651168823242,0.0,0.238225370645523,-0.0544596798717976,9.0,0.0,0.0,0.0,0.0,3.92000007629395,0.0,0.70710676908493,-0.313291847705841,2.0,0.125,0.0,0.0,47.9086036682129,0.0,0.0,4.0,81.4804611206055,0.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0
+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%2C7-10H2,0.136952355504036,35.6655807495117,0.158318534493446,0.480923444032669,-0.236131325364113,19.7530860900879,7.0,4.0,1.0,2.0,9.27392292022705,1.0,1.43883216381073,0.124416038393974,4.646399974823,0.0,1.0,0.0,52.4374351501465,0.0,0.441638320684433,5.0,48.5167007446289,0.142857149243355,6.07259321212769,0.274971663951874,143.539993286133,0.521347045898438,16.6691360473633,1.06365919113159
+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%29,0.0643191561102867,18.5378284454346,0.060931321233511,0.493952929973602,-0.286350935697556,10.5155553817749,0.0,2.0,3.0,2.0,4.24489784240723,0.0,1.12200844287872,0.292658805847168,2.34319519996643,0.0,1.0,0.0,21.0640640258789,1.0,0.25,0.0,17.7090358734131,0.0,2.52506470680237,0.321975260972977,,0.435857951641083,3.69772696495056,0.365148365497589
+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%29,0.0795777291059494,20.5378284454346,0.0529007539153099,0.509424567222595,-0.263898819684982,12.4567470550537,0.0,2.0,3.0,2.0,5.55765581130981,1.0,1.10649311542511,0.205719798803329,3.25,0.0,1.0,2.0,23.1751518249512,0.0,0.284517794847488,2.0,17.0448513031006,0.16666667163372,0.825481832027435,0.352559179067612,107.150001525879,0.385379761457443,5.47991371154785,1.33748066425323
+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%2C2-5H3,0.0,34.7812728881836,0.0,1.06188428401947,-0.586754024028778,25.2622222900391,4.0,0.0,2.0,0.0,11.0394811630249,1.0,2.7260901927948,0.22231836616993,6.49108362197876,0.117851130664349,0.0,0.0,63.2976188659668,2.0,1.00134527683258,4.0,67.9626083374023,0.0,8.32371044158936,0.0,,0.0,15.4479932785034,0.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,4.35998821258545,0.0,0.097551591694355,-0.0246754568070173,4.0,1.0,0.0,0.0,0.0,3.0,0.0,0.0,-0.00327045749872923,4.0,0.0,0.0,0.0,1.16618525981903,0.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.0,0.0
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,12.7127532958984,0.0,0.025400809943676,-0.0081307040527463,5.0,2.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-0.000162440846906975,4.0,0.0,0.0,0.0,3.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+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%29,0.159856364130974,23.5311241149902,0.137766435742378,0.354995012283325,-0.179683208465576,10.5155553817749,0.0,2.0,4.0,2.0,4.24489784240723,0.0,1.12200844287872,0.132507562637329,2.34319519996643,0.0,1.0,0.0,21.5993919372559,1.0,0.25,1.0,20.5513858795166,0.0,2.52506470680237,0.321975260972977,,0.435857951641083,5.69378614425659,0.200000002980232
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,10.1344566345215,0.027377737686038,0.170042678713799,-0.089079923927784,7.11111116409302,6.0,4.0,0.0,2.0,3.23966932296753,0.0,0.402368932962418,0.0456021428108215,1.70414197444916,0.0,0.0,0.0,11.5500202178955,0.0,0.117851130664349,0.0,5.66446256637573,0.0,1.0,0.0833333358168602,35.25,0.142258897423744,4.29827976226807,0.0
+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%2C1-6H2,0.0111803403124213,27.8067417144775,0.0149999996647239,0.991718888282776,-0.926437079906464,19.0476188659668,0.0,0.0,0.0,3.0,9.90397834777832,3.0,1.0,-1.50678479671478,5.0,0.0,0.0,0.0,40.4749946594238,0.0,0.25,6.0,44.124927520752,0.75,1.5,0.0680413842201233,169.770004272461,0.117851130664349,5.66964483261108,3.57165241241455
+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%29,0.0518340393900871,22.6289024353027,0.0709469616413116,0.322217762470245,-0.109046876430511,16.3718814849854,11.0,4.0,0.0,2.0,7.85204076766968,0.0,1.50754058361053,0.0260024257004261,5.37890625,0.0,0.0,2.0,29.2115936279297,0.0,0.117851130664349,0.0,23.8792247772217,0.0,3.53414916992188,0.151374712586403,74.0500030517578,0.302046418190002,12.8350505828857,0.0
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,17.4944458007812,0.0,0.0618683211505413,-0.0366798937320709,16.0,0.0,0.0,10.0,0.0,13.0666666030884,1.0,0.288675129413605,-0.0256960652768612,13.0,0.0,0.0,1.0,14.9965543746948,0.0,0.0,11.0,12.6644620895386,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,19.4255065917969,0.0,0.0995760634541512,-0.0248940158635378,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0248940158635378,4.0,0.0,0.0,0.0,8.71275329589844,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,0.0352668538689613,21.8723449707031,0.113163016736507,0.534853518009186,-0.163181290030479,14.4099721908569,2.0,0.0,1.0,0.0,5.17479181289673,0.0,1.69714093208313,-0.401315569877625,2.28435444831848,0.0,0.0,0.0,39.9813804626465,2.0,0.738833427429199,0.0,39.9677352905273,0.0,16.5081443786621,0.0925925895571709,,0.35532808303833,3.63971734046936,0.0
+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,0.0614449754357338,22.8723449707031,0.116451077163219,0.436901986598969,-0.0839909091591835,13.9591836929321,10.0,5.0,0.0,7.0,5.080078125,0.0,1.54314255714417,-0.101228602230549,2.08601188659668,0.0,0.0,0.0,44.0879402160645,0.0,0.656827688217163,0.0,43.3010635375977,0.0,17.2629127502441,0.16573129594326,94.8300018310547,0.453905135393143,14.0497217178345,0.0
+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%29,0.114389039576054,16.4399528503418,0.155846387147903,0.212104231119156,-0.165794491767883,10.1730108261108,7.0,5.0,0.0,2.0,3.78559994697571,1.0,1.00306725502014,-0.0541943870484829,1.55555558204651,0.0,0.0,0.0,26.9942226409912,0.0,0.393802672624588,0.0,19.5232849121094,0.0,5.29611921310425,0.39694020152092,52.0099983215332,0.666987478733063,9.65257549285889,0.63245552778244
+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%2C1-3H3,0.0526229776442051,22.8544330596924,0.0420931950211525,0.400459736585617,-0.269580870866776,17.3553714752197,8.0,8.0,0.0,3.0,9.20918369293213,2.0,1.14982986450195,0.0527611821889877,5.9504132270813,0.0,0.0,0.0,29.1874694824219,0.0,0.0833333358168602,3.0,25.8277587890625,0.333333343267441,0.793700516223907,0.185395404696465,,0.176776692271233,11.0710687637329,0.63245552778244
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0481125228106976,46.8510131835938,0.133165210485458,0.103662103414536,-0.0264039076864719,12.4567470550537,10.0,6.0,0.0,6.0,5.10416650772095,0.0,1.32092034816742,-0.0354336723685265,2.83111119270325,0.0,0.0,0.0,43.5173721313477,0.0,0.248005643486977,0.0,51.0394058227539,0.0,5.8963303565979,0.136082768440247,0.0,0.350732952356339,14.9440269470215,0.0
+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%2C1-2H3,0.225366085767746,30.0068016052246,0.301487296819687,0.842974901199341,-0.427885949611664,19.7530860900879,2.0,0.0,4.0,0.0,7.93499994277954,1.0,2.11449432373047,0.0275149717926979,3.70408153533936,0.117851130664349,0.0,0.0,55.0207138061523,3.0,0.97556185722351,6.0,53.9104270935059,0.0,7.17539262771606,0.383276641368866,96.3000030517578,0.594116032123566,17.0301761627197,0.0
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0527046285569668,9.49444484710693,0.0235702265053988,0.0660639554262161,-0.0370451211929321,6.125,2.0,0.0,1.0,0.0,3.11111116409302,1.0,0.20412415266037,-0.0205103885382414,1.79999995231628,0.0,0.0,1.0,8.16273975372314,0.0,0.0,3.0,3.83036923408508,0.0,0.0,0.102062076330185,32.6699981689453,0.0721687823534012,0.0,1.0
+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%2C1-3H3,0.0555555559694767,31.0361614227295,0.0706150457262993,0.454747587442398,-0.245654344558716,17.3553714752197,10.0,8.0,0.0,4.0,7.51300716400146,0.0,2.08073353767395,0.163060948252678,4.73338222503662,0.20412415266037,0.0,0.0,38.7770576477051,0.0,0.576132595539093,0.0,28.2801055908203,0.0,2.45254445075989,0.16666667163372,35.5299987792969,0.23848395049572,14.4015293121338,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0248451996594667,11.8544330596924,0.0124225998297334,0.230345711112022,-0.109142914414406,8.10000038146973,2.0,4.0,0.0,1.0,4.0,0.0,0.402368932962418,0.0307378731667995,2.28571438789368,0.0,0.0,0.0,12.8823909759521,0.0,0.117851130664349,0.0,8.49511051177979,0.0,1.0,0.102062076330185,68.0100021362305,0.0589255653321743,4.29827976226807,0.0
+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%2B1,0.138888895511627,67.9822845458984,0.173610210418701,0.712259769439697,-0.432945042848587,41.1694107055664,25.0,16.0,0.0,8.0,18.5562133789062,2.0,5.20675182342529,0.011536018922925,11.2753019332886,0.577350258827209,0.0,0.0,95.3260955810547,0.0,1.36602544784546,4.0,93.827537536621,0.300000011920929,9.47722816467285,0.416666656732559,134.990005493164,0.489859610795975,47.9925193786621,0.0
+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%2C1-2H3,0.277311682701111,31.781270980835,0.393492609262466,0.901853799819946,-0.393336892127991,20.7270412445068,2.0,0.0,4.0,0.0,7.78799343109131,0.0,2.73552751541138,-0.00929171871393919,3.6800000667572,0.262188702821732,0.0,0.0,60.3490829467773,3.0,1.089315533638,6.0,57.0169906616211,0.0,7.17539262771606,0.498593986034393,110.129997253418,0.846446871757507,17.0301761627197,0.0
+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%29,0.0902777761220932,61.8479270935059,0.179156795144081,0.790047883987427,-0.361113160848618,28.0193901062012,16.0,8.0,0.0,6.0,10.2849998474121,0.0,5.5665111541748,0.112716481089592,6.02770090103149,0.866025388240814,0.0,1.0,86.2154388427734,0.0,1.54825413227081,0.0,97.7815780639648,0.0,13.0609722137451,0.25,229.710006713867,0.534966230392456,25.0386791229248,0.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.087630569934845,9.77446937561035,0.0826685503125191,0.17878982424736,-0.0882934257388115,5.76000022888184,5.0,5.0,1.0,1.0,2.31952667236328,0.0,0.333333343267441,0.000579445681069046,1.27999997138977,0.0,0.0,0.0,9.66418361663818,1.0,0.0833333358168602,1.0,5.66418409347534,0.0,1.0,0.268728733062744,12.5299997329712,0.294627815485001,6.08555364608765,0.0
+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%29,0.0180421955883503,23.5126934051514,0.0365953594446182,0.360783010721207,-0.337742358446121,12.0714282989502,0.0,0.0,1.0,0.0,5.77777767181396,0.0,1.10517168045044,-0.39618182182312,4.3878116607666,0.0,0.0,2.0,21.7315120697021,2.0,0.0,1.0,25.4038944244385,0.0,2.38110160827637,0.0680413842201233,,0.164266422390938,1.07456994056702,0.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,101.614059448242,0.0,0.443036794662476,-0.026647724211216,12.0,0.0,0.0,4.0,0.0,5.61224508285522,0.0,0.856304705142975,0.00106764759402722,3.515625,0.0,0.0,0.0,47.3452606201172,4.0,0.383276641368866,2.0,41.906608581543,0.0,3.96540641784668,0.0,80.9199981689453,0.0,3.61440801620483,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0277777779847383,10.5489377975464,0.0237628296017647,0.205934926867485,-0.100861392915249,7.11111116409302,6.0,4.0,0.0,2.0,3.23966932296753,,0.492799282073975,-0.00613918621093035,2.0,0.0,,,10.3283681869507,0.0,0.0,0.0,4.66418409347534,0.0,0.333333343267441,0.0833333358168602,29.4599990844727,0.142258897423744,5.65685415267944,0.0
+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%29,0.0598527938127518,29.6216793060303,0.0614234358072281,0.283767193555832,-0.234181568026543,16.3718814849854,10.0,9.0,0.0,3.0,7.31985712051392,0.0,1.50997591018677,-0.0358856171369553,3.81440448760986,0.0833333358168602,0.0,0.0,38.0622100830078,0.0,0.380039840936661,0.0,38.7749366760254,0.0,1.75078201293945,0.185395404696465,53.310001373291,0.176031038165092,13.2383785247803,0.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,12.7127532958984,0.0,0.0280767232179642,-0.0164020527154207,5.0,0.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-0.00710728205740452,4.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,12.4944448471069,0.0,0.0583857148885727,-0.0322742648422718,11.0,0.0,0.0,4.0,0.0,8.10000038146973,1.0,0.20412415266037,-0.0211941730231047,6.40000009536743,0.0,0.0,1.0,11.3289251327515,0.0,0.0,6.0,10.3289251327515,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,9.32340717315674,0.0,0.371823161840439,-0.141223073005676,7.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.228310003876686,6.0,0.0,0.0,0.0,5.54893827438354,0.0,0.0,4.0,3.66418385505676,0.0,0.0,0.0,49.689998626709,0.0,0.0,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0277777779847383,12.9089260101318,0.0248451996594667,0.186470657587051,-0.090660572052002,9.09090900421143,6.0,4.0,0.0,2.0,4.13265323638916,,0.901047587394714,-0.00854060240089893,3.26530623435974,0.0,,,12.3286466598511,0.0,0.0,0.0,9.16246128082275,,0.965489387512207,0.0833333358168602,52.8199996948242,0.142258897423744,6.29469060897827,
+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%29,0.0,24.1161251068115,0.0,0.34562623500824,-0.202249526977539,13.0,0.0,0.0,1.0,0.0,6.45333337783813,1.0,1.11336660385132,-0.127821713685989,5.33333349227905,0.0,0.0,2.0,22.8540382385254,2.0,0.232307806611061,1.0,25.4611034393311,0.0,0.965489387512207,0.0,85.4899978637695,0.0,1.5,1.41421353816986
+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%29,0.0277777779847383,14.9089260101318,0.0237628296017647,0.27417328953743,-0.143512085080147,11.0769233703613,6.0,4.0,0.0,2.0,5.671875,0.0,0.81649661064148,-0.00526176439598203,4.15224933624268,0.0,0.0,1.0,15.3286466598511,0.0,0.0,1.0,13.1624612808228,0.0,0.965489387512207,0.0833333358168602,41.8199996948242,0.117851130664349,6.74402570724487,0.0
+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%29,0.0767608880996704,38.2983703613281,0.2112747579813,0.429036676883698,-0.248921349644661,17.3553714752197,5.0,3.0,1.0,3.0,6.62993574142456,1.0,2.48182725906372,-0.082136370241642,3.85484838485718,0.16666667163372,0.0,0.0,52.3503837585449,2.0,0.854316294193268,3.0,52.4821090698242,0.0,4.39421653747559,0.136082768440247,83.0599975585938,0.311449229717255,11.9949750900269,0.0
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,15.9089260101318,0.0,0.221651524305344,-0.105205483734608,14.0,0.0,0.0,9.0,0.0,11.0769233703613,0.0,0.40824830532074,-0.00447875773534179,13.0909090042114,0.0,0.0,0.0,11.8303689956665,0.0,0.0,10.0,10.8303689956665,0.0,0.0,0.0,63.3199996948242,0.0,2.20812511444092,0.0
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0598527938127518,18.079963684082,0.0391895808279514,0.148796811699867,-0.0540534742176533,13.4320983886719,12.0,9.0,0.0,3.0,6.80529308319092,1.0,0.90824830532074,-0.00840331241488457,4.30178308486938,0.0,0.0,2.0,22.6618518829346,0.0,0.16666667163372,0.0,16.1632976531982,0.0,0.793700516223907,0.185395404696465,27.9599990844727,0.179206877946854,9.12838077545166,0.365148365497589
+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%29,0.0515597760677338,18.9523086547852,0.0492051392793655,0.577701210975647,-0.360834300518036,10.5155553817749,0.0,2.0,3.0,4.0,4.24489784240723,0.0,1.12200844287872,0.301262348890305,2.34319519996643,0.0,1.0,0.0,21.4234485626221,0.0,0.25,0.0,17.874942779541,0.0,2.52506470680237,0.321975260972977,118.110000610352,0.435857951641083,3.69772696495056,0.365148365497589
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0277777779847383,8.7199764251709,0.0320750139653683,0.0339698940515518,-0.007046930026263,6.125,6.0,4.0,0.0,2.0,2.51999998092651,0.0,0.471404522657394,0.007046930026263,1.48760330677032,0.0,0.0,0.0,9.02472877502441,0.0,0.16666667163372,0.0,2.33237051963806,0.0,1.0,0.0833333358168602,52.0400009155273,0.16666667163372,4.29827976226807,0.0
+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%2C1-5H3,0.0641500279307365,27.9089260101318,0.0320750139653683,0.365134090185165,-0.21440914273262,22.2908096313477,10.0,10.0,4.0,2.0,10.518627166748,1.0,1.86007499694824,0.00131367926951498,5.51770114898682,0.0680413842201233,0.0,0.0,44.8266448974609,2.0,0.733593225479126,2.0,53.8232002258301,0.0,3.51675915718079,0.20412415266037,29.5400009155273,0.102062076330185,17.9223556518555,0.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,12.6289024353027,0.0,0.157751485705376,-0.112928420305252,10.0,0.0,0.0,0.0,0.0,4.76033067703247,1.0,0.90824830532074,-0.0836131647229195,4.48000001907349,0.0,0.0,1.0,12.5744714736938,1.0,0.16666667163372,1.0,11.4906749725342,0.0,0.333333343267441,0.0,76.75,0.0,1.41421353816986,1.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0226804614067078,8.54893779754639,0.00925925932824612,0.315179973840714,-0.123790875077248,5.14285707473755,0.0,3.0,3.0,1.0,2.34375,0.0,0.20412415266037,0.13036136329174,1.1851851940155,0.0,0.0,0.0,5.10656118392944,0.0,0.0,0.0,2.66418385505676,0.0,0.0,0.102062076330185,30.2099990844727,0.102062076330185,2.82842707633972,0.0
+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%29,0.0277777779847383,36.6944198608398,0.0320644564926624,0.423909604549408,-0.160487040877342,17.0526313781738,5.0,4.0,2.0,2.0,9.03125,1.0,1.10649311542511,0.148728415369987,5.87755107879639,0.0,0.0,0.0,32.1542167663574,1.0,0.319035589694977,5.0,31.9696884155273,0.0,2.10257887840271,0.0833333358168602,66.5599975585938,0.107038088142872,10.9631490707397,0.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0360843911767006,10.7744693756104,0.122984565794468,0.124263778328896,-0.0354303121566772,8.10000038146973,2.0,0.0,2.0,0.0,2.55999994277954,0.0,1.78445708751678,0.0151210743933916,2.28571438789368,0.25,0.0,0.0,11.6641836166382,0.0,0.0,2.0,10.3283681869507,0.0,0.5,0.0589255653321743,17.0699996948242,0.235702261328697,4.1601676940918,0.0
+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%29,0.0629317909479141,48.3967666625977,0.171208724379539,0.543857991695404,-0.212716683745384,24.638671875,11.0,6.0,0.0,8.0,9.09440040588379,0.0,4.49929523468018,-0.113961592316628,5.50676393508911,0.577350258827209,0.0,2.0,69.1001434326172,0.0,1.34128963947296,0.0,66.1468048095703,0.0,12.5511426925659,0.168957859277725,170.449996948242,0.491633713245392,17.4492378234863,0.0
+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%29,0.54183828830719,68.374397277832,1.89923989772797,0.657990097999573,-0.121664300560951,15.3900003433228,2.0,0.0,1.0,0.0,4.01388883590698,0.0,3.01980042457581,-0.171507894992828,1.36979782581329,0.291666656732559,0.0,0.0,145.584228515625,2.0,2.50982856750488,0.0,129.548065185547,0.0,7.18623638153076,0.588782012462616,74.5999984741211,2.0444324016571,0.0,0.0
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,14.6289024353027,0.0,0.157817542552948,-0.112798593938351,12.0,0.0,0.0,4.0,0.0,7.63888883590698,1.0,0.5,-0.0830141082406044,6.25,0.0,0.0,1.0,14.4082860946655,0.0,0.16666667163372,5.0,12.4906749725342,0.0,0.0,0.0,76.75,0.0,1.34123075008392,1.0
+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%29,0.0,19.5378284454346,0.0,0.45179757475853,-0.260185122489929,15.0,0.0,0.0,3.0,0.0,8.18685150146484,1.0,1.04044008255005,-0.0804552808403969,6.97577857971191,0.0,0.0,2.0,21.6776790618896,1.0,0.402368932962418,3.0,14.9889516830444,0.0,0.965489387512207,0.0,128.580001831055,0.0,3.63971734046936,1.41421353816986
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0439152084290981,16.4944458007812,0.100574560463428,0.0753476917743683,-0.0392419509589672,11.484375,6.0,4.0,0.0,2.0,4.10763883590698,0.0,1.67619574069977,0.00809386279433966,1.96875,0.20412415266037,0.0,1.0,27.9936656951904,0.0,0.484410911798477,0.0,25.4913864135742,0.0,2.38110160827637,0.122617043554783,,0.297409504652023,7.18623638153076,1.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0518340393900871,11.3599882125854,0.0737416818737984,0.0153828430920839,-0.00503009604290128,7.63888883590698,8.0,7.0,0.0,1.0,3.1640625,0.0,0.622008442878723,-0.000175877154106274,1.60000002384186,0.0,0.0,0.0,14.3323707580566,0.0,0.0833333358168602,0.0,8.33237075805664,0.0,1.65096366405487,0.151374712586403,26.0200004577637,0.282117545604706,10.6178750991821,0.0
+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,0.104837149381638,20.4033718109131,0.120751820504665,0.384926021099091,-0.209177553653717,12.055401802063,7.0,2.0,0.0,2.0,4.93827152252197,0.0,1.10549890995026,0.150061786174774,2.29072308540344,0.0,1.0,1.0,28.2619762420654,0.0,0.358304977416992,0.0,24.3769435882568,0.200000002980232,2.52506470680237,0.411054402589798,76.2600021362305,0.671273171901703,10.1808624267578,0.577350258827209
+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%2C1-5H3,0.399425983428955,61.3344345092773,0.893241763114929,0.461381554603577,-0.227630451321602,35.3107643127441,7.0,4.0,12.0,2.0,15.4799995422363,1.0,3.69371318817139,0.133353546261787,7.84765625,0.235702261328697,0.0,0.0,85.8773727416992,5.0,1.10567438602448,15.0,87.629867553711,0.0,9.73582553863525,0.47696790099144,29.5400009155273,1.06582605838776,38.9654388427734,0.0
+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%29,0.0,24.5012474060059,0.0,0.748675048351288,-0.212614670395851,18.0,0.0,0.0,4.0,0.0,8.99173545837402,1.0,1.25867366790771,-0.0366232059895992,5.68047332763672,0.0,0.0,2.0,34.495361328125,4.0,0.510085582733154,1.0,30.858377456665,0.0,4.83240985870361,0.0,163.25,0.0,3.96671056747437,1.41421353816986
+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%2C1-2H3,0.0548540242016315,27.8723449707031,0.0733043998479843,0.837394177913666,-0.519023835659027,20.3136005401611,4.0,2.0,4.0,4.0,12.3688888549805,0.0,0.666666686534882,0.398305952548981,7.42439746856689,0.0,0.0,0.0,32.8735809326172,0.0,0.16666667163372,11.0,30.9851036071777,0.0,3.30192732810974,0.222222223877907,46.1500015258789,0.312285453081131,11.9529457092285,0.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0500000007450581,8.49444484710693,0.020412415266037,0.0585289783775806,-0.0315862894058228,5.14285707473755,0.0,0.0,2.0,0.0,2.34375,1.0,0.20412415266037,-0.0246056914329529,1.1851851940155,0.0,0.0,1.0,4.99655437469482,0.0,0.0,4.0,2.66418385505676,0.0,0.0,0.102062076330185,32.6699981689453,0.102062076330185,0.0,1.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0456435456871986,10.2689142227173,0.020412415266037,0.135464951395988,-0.0385059863328934,6.125,0.0,0.0,2.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0417371280491352,1.79999995231628,0.0,0.0,1.0,8.9372091293335,0.0,0.0,4.0,3.83036923408508,0.0,0.0,0.102062076330185,41.9000015258789,0.0721687823534012,0.0,1.0
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,16.4944458007812,0.0,0.0583857148885727,-0.0322742648422718,13.0666666030884,0.0,0.0,10.0,0.0,9.2421875,1.0,0.20412415266037,-0.0211942940950394,6.97577857971191,0.0,0.0,1.0,18.3289241790771,0.0,0.0,12.0,18.3289241790771,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+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%2C4-5H2,0.103113204240799,27.9384860992432,0.069741427898407,0.549318730831146,-0.271008849143982,16.84375,5.0,3.0,0.0,3.0,7.2664361000061,2.0,1.85306262969971,-0.020808283239603,4.11033010482788,0.144337564706802,0.0,0.0,36.0095252990723,0.0,0.308925569057465,6.0,43.3934097290039,0.25,1.65096366405487,0.272165536880493,81.6500015258789,0.272165536880493,8.40223407745361,2.87443280220032
+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%29,0.0348563715815544,18.5378284454346,0.0299908090382814,0.42872342467308,-0.199100345373154,12.0714282989502,0.0,2.0,3.0,2.0,5.77777767181396,0.0,1.11237239837646,0.24694661796093,4.3878116607666,0.0,1.0,1.0,18.344783782959,0.0,0.16666667163372,0.0,15.0448522567749,0.0,0.825481832027435,0.151374712586403,127.430000305176,0.243120849132538,4.14186000823975,0.365148365497589
+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%2C1-2H3,0.0654083490371704,20.6289024353027,0.114277958869934,0.26007816195488,-0.158165335655212,14.4099721908569,5.0,5.0,2.0,1.0,6.43787002563477,2.0,1.145756483078,0.0449223928153515,3.32179927825928,0.0,0.0,1.0,31.3496513366699,2.0,0.317509919404984,2.0,29.8476505279541,0.333333343267441,2.94168281555176,0.157617628574371,52.9799995422363,0.241395398974419,9.5262804031372,1.0
+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%29,0.0434052012860775,28.0322742462158,0.0508345440030098,0.732638657093048,-0.532015383243561,18.3402652740479,0.0,2.0,3.0,5.0,8.203125,0.0,2.05807828903198,-0.145696371793747,5.55149745941162,0.0,1.0,2.0,35.4770164489746,0.0,0.25,0.0,38.2806015014648,0.0,6.34884834289551,0.20412415266037,162.809997558594,0.407100260257721,4.26370668411255,0.817190229892731
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0481125228106976,32.1454849243164,0.106388509273529,0.0893483683466911,-0.0188184101134539,12.4567470550537,10.0,6.0,0.0,6.0,5.10416650772095,0.0,1.27614235877991,0.0187403708696365,2.83111119270325,0.0,0.0,0.0,37.3562355041504,0.0,0.416666656732559,0.0,24.1393203735352,0.0,5.26933193206787,0.136082768440247,52.0400009155273,0.350732952356339,15.0080585479736,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0277777779847383,11.9089260101318,0.0402003787457943,0.0585465095937252,-0.000107118183223065,8.10000038146973,5.0,4.0,0.0,2.0,3.40828394889832,0.0,0.788675129413605,-0.0142387691885233,2.28571438789368,0.0,1.0,0.0,12.660737991333,0.0,0.16666667163372,0.0,7.49455308914185,0.0,0.333333343267441,0.0833333358168602,34.1399993896484,0.131445854902267,5.65685415267944,0.0
+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%2918,4.06130933761597,114.553039550781,13.5892601013184,0.602841317653656,0.102716021239758,14.3520708084106,0.0,0.0,2.0,0.0,2.33333325386047,0.0,5.0,-0.694082379341125,0.478709995746613,0.75,0.0,0.0,318.319915771484,0.0,6.40625,0.0,321.417358398438,0.0,0.0,3.5625,0.0,11.3125,0.0,0.0
+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%29,0.0414556711912155,20.0433826446533,0.0965318158268929,0.489242106676102,-0.169310256838799,13.4320983886719,4.0,2.0,0.0,3.0,5.32544374465942,1.0,1.3893735408783,-0.407505929470062,2.55999994277954,0.0,0.0,0.0,32.9862174987793,1.0,0.416814535856247,2.0,31.4238185882568,0.0,6.63197565078735,0.113402299582958,70.5,0.314383894205093,9.57081317901611,0.5
+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%29,0.111281804740429,24.89111328125,0.119003258645535,0.369802713394165,-0.196324601769447,11.484375,0.0,3.0,4.0,4.0,4.88842964172363,0.0,1.03745746612549,0.155019819736481,2.57142853736877,0.0,1.0,0.0,26.0728435516357,0.0,0.25,0.0,22.8837566375732,0.0,2.52506470680237,0.287457466125488,138.139999389648,0.499262422323227,5.69378614425659,0.338061690330505
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,8.54893779754639,0.0,0.272876739501953,-0.183973640203476,7.0,1.0,0.0,0.0,0.0,4.16666650772095,0.0,0.288675129413605,-0.0217447988688946,3.83999991416931,0.0,0.0,0.0,5.99627590179443,0.0,0.0,1.0,3.33209204673767,0.0,0.0,0.0,26.2999992370605,0.0,1.41421353816986,0.0
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,23.7854957580566,0.0,0.194723755121231,-0.0948336124420166,8.0,0.0,0.0,0.0,0.0,5.14285707473755,1.0,0.288675129413605,0.141528129577637,5.0,0.0,0.0,0.0,10.8845453262329,0.0,0.0,4.0,12.8069496154785,0.0,0.0,0.0,3.24000000953674,0.0,0.0,0.0
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,12.0433835983276,0.0,0.250739067792892,-0.0786714255809784,9.0,0.0,0.0,0.0,0.0,6.125,1.0,0.20412415266037,0.0912355184555054,4.5,0.0,0.0,1.0,10.1034860610962,0.0,0.0,4.0,9.43529987335205,0.0,0.0,0.0,73.129997253418,0.0,0.0,1.0
+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%29,0.0,61.9770240783691,0.0,1.58742237091064,-0.684777438640594,50.0,0.0,0.0,20.0,0.0,27.5625,0.0,4.36735963821411,0.176066890358925,24.1229667663574,0.0,0.0,0.0,78.1247863769531,10.0,0.733301997184753,14.0,91.8885192871094,0.0,18.2536315917969,0.0,288.510009765625,0.0,35.7020988464355,0.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,14.0433835983276,0.0,0.254033863544464,-0.064105212688446,11.0,1.0,0.0,1.0,0.0,6.69421482086182,1.0,0.492799282073975,0.0156038934364915,5.28925609588623,0.0,0.0,1.0,13.9889516830444,1.0,0.0,3.0,12.4355783462524,0.0,0.0,0.0,73.129997253418,0.0,2.14913988113403,1.0
+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%2C1-3H3,0.327493518590927,26.3234062194824,0.699958086013794,0.390694141387939,-0.18057207763195,17.4156379699707,2.0,0.0,9.0,0.0,6.02055168151855,0.0,2.71815133094788,0.00770367262884974,2.64412069320679,0.235702261328697,0.0,0.0,50.3246421813965,4.0,1.08504247665405,8.0,41.9925537109375,0.0,5.91708946228027,0.428855359554291,43.3699989318848,0.957115232944489,20.5622844696045,0.0
+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,0.0520833320915699,50.3999519348145,0.152568072080612,0.523164927959442,-0.147959813475609,13.0050001144409,0.0,4.0,12.0,8.0,4.83555555343628,0.0,1.60947573184967,-0.067031167447567,2.40000009536743,0.0,0.0,0.0,65.4706115722656,0.0,0.5,0.0,42.8632583618164,0.0,9.51926708221436,0.16666667163372,18.4599990844727,0.536491930484772,12.8930206298828,0.0
+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%2C17H2,0.0614449754357338,107.425109863281,0.17352993786335,0.302769124507904,-0.0717527121305466,13.9591836929321,10.0,5.0,0.0,7.0,5.080078125,0.0,1.54314255714417,-0.0514332093298435,2.08601188659668,0.0,0.0,0.0,76.1769180297852,0.0,0.656827688217163,0.0,118.756385803223,0.0,17.2629127502441,0.16573129594326,60.1599998474121,0.453905135393143,14.0497217178345,0.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0166666675359011,15.6221981048584,0.0298142395913601,0.217491880059242,-0.164597168564796,6.125,1.0,2.0,0.0,2.0,2.51999998092651,0.0,0.577350258827209,-0.108617559075356,1.79999995231628,0.0,0.0,0.0,11.336124420166,0.0,0.0,0.0,7.77965068817139,0.0,0.5,0.0833333358168602,84.8099975585938,0.16666667163372,2.14913988113403,0.0
+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%29,0.0261891391128302,34.2140007019043,0.0653670728206635,0.822011291980743,-0.318532943725586,18.0499992370605,0.0,0.0,4.0,0.0,8.44444465637207,1.0,1.32572078704834,0.164539396762848,4.4963264465332,0.0,0.0,2.0,43.9893760681152,5.0,0.499979764223099,3.0,42.746940612793,0.0,7.27411651611328,0.0453609228134155,155.410003662109,0.200232788920403,4.38449954986572,1.41421353816986
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,7.77446889877319,0.0,0.139346495270729,-0.0563381053507328,7.0,4.0,0.0,0.0,0.0,6.0,0.0,0.0,-0.0030517578125,6.0,0.0,0.0,0.0,4.33209180831909,0.0,0.0,0.0,3.33209204673767,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,8.85443305969238,0.0,0.147364437580109,-0.0776967480778694,7.0,0.0,0.0,0.0,0.0,4.16666650772095,1.0,0.20412415266037,-0.0777772441506386,2.66666674613953,0.0,0.0,1.0,7.35654258728027,0.0,0.0,1.0,4.0517430305481,0.0,0.0,0.0,56.4599990844727,0.0,0.0,1.0
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,7.49444532394409,0.0,0.061939962208271,-0.0365616530179977,6.0,0.0,0.0,0.0,0.0,3.20000004768372,1.0,0.288675129413605,-0.0252580642700195,3.0,0.0,0.0,1.0,4.8303689956665,0.0,0.0,1.0,1.33209192752838,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+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%29,0.363080412149429,35.7489128112793,0.332137167453766,0.428459763526917,-0.172083809971809,14.4099721908569,5.0,4.0,2.0,2.0,4.83555555343628,0.0,2.87827062606812,0.15294186770916,3.32179927825928,0.40824830532074,0.0,0.0,31.4449653625488,1.0,0.873700141906738,1.0,28.8032245635986,0.0,1.77103018760681,0.534517824649811,46.5299987792969,0.611966192722321,8.66465663909912,0.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.110759600996971,15.1344566345215,0.144879311323166,0.133056908845901,-0.0528492480516434,9.2421875,10.0,7.0,0.0,1.0,3.53875231742859,0.0,0.894173979759216,-0.0224783755838871,1.546875,0.0,0.0,0.0,22.660737991333,0.0,0.191638320684433,0.0,16.3838348388672,0.0,5.14592981338501,0.37359693646431,39.1599998474121,0.648104131221771,14.2854290008545,0.0
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,8.26891422271729,0.0,0.0815666615962982,-0.0678412094712257,6.0,0.0,0.0,0.0,0.0,2.22222232818604,1.0,0.666666686534882,-0.0542560070753098,3.0,0.0,1.0,0.0,5.32836771011353,0.0,0.333333343267441,0.0,0.0,1.0,0.0,0.0,37.3800010681152,0.0,0.0,0.0
+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%2C1-4H3,0.0277777779847383,37.9383811950684,0.0252291187644005,0.528229415416718,-0.349520891904831,19.0476188659668,5.0,4.0,1.0,2.0,9.20918369293213,0.0,2.29183745384216,0.0938657894730568,7.70511293411255,0.288675129413605,0.0,0.0,37.040454864502,1.0,0.433012694120407,3.0,35.0936393737793,0.0,0.793700516223907,0.0833333358168602,63.9700012207031,0.100592233240604,7.09485530853271,0.0
+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%2C1-3H3,0.0569202154874802,21.4944458007812,0.0284601077437401,0.346744775772095,-0.188120171427727,16.3718814849854,9.0,9.0,0.0,2.0,7.85204076766968,1.0,1.3896895647049,0.245501697063446,4.4963264465332,0.117851130664349,0.0,0.0,31.6017646789551,0.0,0.488641947507858,2.0,30.6572933197021,0.0,0.5,0.20412415266037,,0.102062076330185,8.09352588653564,0.16666667163372
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,15.4033708572388,0.0,0.348159313201904,-0.188544556498528,12.0,1.0,0.0,0.0,0.0,6.50887584686279,1.0,0.810617208480835,-0.0458924546837807,5.32544374465942,0.0,0.0,2.0,16.4600296020508,0.0,0.117851130664349,2.0,14.1548585891724,0.0,0.333333343267441,0.0,82.3300018310547,0.0,1.89148318767548,1.41421353816986
+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%2B1,0.0887164399027824,20.4033718109131,0.0786565616726875,0.340355277061462,-0.151437699794769,13.4320983886719,5.0,5.0,2.0,1.0,6.25,1.0,1.15082406997681,-0.00092504604253918,3.72889423370361,0.0,0.0,0.0,24.4324111938477,2.0,0.164266422390938,2.0,22.5710258483887,0.0,2.24957680702209,0.334369868040085,,0.334931492805481,8.36483192443848,1.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,19.4255065917969,0.0,0.0173531658947468,-0.0043382914736867,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0043382914736867,4.0,0.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2B1,0.143186122179031,64.6222991943359,0.163336232304573,0.628030180931091,-0.370806515216827,38.2360649108887,25.0,17.0,0.0,7.0,17.4798278808594,1.0,4.70675182342529,0.0136310057714581,10.5217390060425,0.577350258827209,0.0,0.0,88.9937286376953,0.0,1.19935870170593,4.0,88.6613540649414,0.100000001490116,8.14331722259521,0.435395419597626,131.75,0.452560126781464,45.8561210632324,0.0
+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%29,0.0907095670700073,61.8479270935059,0.17900425195694,0.804372847080231,-0.334137707948685,28.0193901062012,16.0,9.0,0.0,5.0,10.2849998474121,0.0,5.54823064804077,-0.154966369271278,6.02770090103149,0.866025388240814,0.0,1.0,87.10205078125,0.0,1.5820347070694,0.0,89.3111724853516,0.0,12.8613319396973,0.252291202545166,229.710006713867,0.527537286281586,25.0843715667725,0.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0433229357004166,37.3448333740234,0.0699819251894951,0.477108985185623,-0.397071927785873,12.0714282989502,0.0,0.0,1.0,0.0,5.77777767181396,1.0,0.946923434734344,-0.114247798919678,3.27272725105286,0.144337564706802,0.0,0.0,31.7766342163086,0.0,0.27629292011261,7.0,33.3348693847656,0.0,0.0,0.0721687823534012,51.3800010681152,0.174230858683586,0.0,0.5
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0580769516527653,13.5489377975464,0.0647992268204689,0.304060280323029,-0.235097572207451,8.59171581268311,6.0,3.0,1.0,3.0,3.80622839927673,0.0,0.537457466125488,0.0111519182100892,1.85950410366058,0.0,0.0,0.0,15.3283681869507,0.0,0.0833333358168602,2.0,10.9962759017944,0.0,1.65096366405487,0.234708055853844,18.4599990844727,0.310301214456558,8.83114051818848,0.0
+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%2C3-6H2,0.11298480629921,24.3122978210449,0.107274606823921,0.587405264377594,-0.312102168798447,15.3900003433228,3.0,2.0,0.0,2.0,7.13580226898193,2.0,1.22990751266479,0.308429807424545,3.98615908622742,0.0,1.0,1.0,30.2268962860107,0.0,0.359116762876511,4.0,24.373498916626,0.655185341835022,0.825481832027435,0.383682519197464,115.099998474121,0.523541152477264,6.41287565231323,1.21644043922424
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,8.35998821258545,0.0438152849674225,0.0158196594566107,-0.00656501203775406,6.125,5.0,4.0,0.0,2.0,2.51999998092651,0.0,0.471404522657394,-0.00265463534742594,1.48760330677032,0.0,0.0,0.0,8.49855613708496,0.0,0.16666667163372,0.0,2.16618514060974,0.0,1.0,0.0833333358168602,26.0200004577637,0.16666667163372,4.29827976226807,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0816496610641479,10.2689142227173,0.0349240861833096,0.146878257393837,-0.0410769283771515,6.125,0.0,0.0,2.0,0.0,2.51999998092651,1.0,0.492799282073975,-0.0157069284468889,1.48760330677032,0.0,0.0,1.0,7.88211250305176,1.0,0.0,3.0,4.21764993667603,0.0,0.0,0.201184466481209,52.9000015258789,0.16666667163372,2.38110160827637,1.0
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,15.8178520202637,0.0,0.335940986871719,-0.0735858529806137,12.0,0.0,0.0,2.0,0.0,6.50887584686279,1.0,0.901047587394714,0.0700886100530624,6.25,0.0,0.0,1.0,15.5424184799194,2.0,0.0,3.0,15.3211364746094,0.0,0.25,0.0,93.3600006103516,0.0,3.18138217926025,1.0
+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%29,0.153896108269691,18.1344566345215,0.218667790293694,0.134301453828812,-0.0770390778779984,12.055401802063,8.0,7.0,1.0,5.0,4.93827152252197,0.0,1.21787130832672,0.00584734976291656,2.419753074646,0.0,0.0,1.0,25.6644630432129,0.0,0.191638320684433,1.0,21.9965553283691,0.0,5.9316611289978,0.37359693646431,32.5900001525879,0.628175258636475,17.9952964782715,0.0
+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%2C1H3,0.0598527938127518,26.0978755950928,0.050458237528801,0.550307333469391,-0.373200178146362,19.3263893127441,9.0,9.0,2.0,3.0,10.7799997329712,0.0,0.947694182395935,-0.0427294597029686,6.42804956436157,0.0,0.0,0.0,35.317195892334,0.0,0.248005643486977,4.0,34.645565032959,0.0,4.32963848114014,0.185395404696465,52.5999984741211,0.168393835425377,16.7202339172363,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0320750139653683,8.0,0.0226804614067078,0.00121357454918325,-0.000279268540907651,6.125,5.0,5.0,1.0,1.0,3.11111116409302,,0.20412415266037,-4.63812102680095e-05,1.79999995231628,0.0,,,7.0,0.0,0.0,1.0,3.0,0.0,0.0,0.102062076330185,0.0,0.0721687823534012,3.96540641784668,0.0
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0277777779847383,10.1344566345215,0.0402003787457943,0.0377203896641731,0.0033563687466085,7.11111116409302,5.0,4.0,0.0,2.0,3.23966932296753,0.0,0.402368932962418,-0.00345851643942297,1.70414197444916,0.0,0.0,1.0,11.1627397537231,0.0,0.117851130664349,0.0,6.16246128082275,0.0,1.0,0.0833333358168602,29.4300003051758,0.142258897423744,4.29827976226807,0.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,4.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C2-3H3,0.368305385112762,27.3234062194824,0.773914039134979,0.396180242300034,-0.198549151420593,18.3673477172852,2.0,0.0,8.0,0.0,6.55785131454468,0.0,2.56876659393311,-0.00518210418522358,2.74934911727905,0.190450415015221,0.0,0.0,53.6567344665527,4.0,1.04595506191254,8.0,49.3246421813965,0.0,6.9050555229187,0.438638031482697,43.3699989318848,1.03485023975372,22.7578048706055,0.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0555555559694767,23.8472099304199,0.0702150091528893,0.158145248889923,-0.0615888610482216,11.484375,12.0,8.0,0.0,4.0,5.36507940292358,0.0,0.98559856414795,-0.0063239554874599,3.5,0.0,0.0,0.0,23.5642127990723,0.0,0.0,0.0,14.7821063995361,0.0,1.53261888027191,0.16666667163372,35.25,0.284517794847488,12.3619976043701,0.0
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,26.9316387176514,0.0,0.40569195151329,-0.160426452755928,7.0,0.0,0.0,0.0,0.0,1.85185182094574,0.0,1.65470051765442,0.126409858465195,2.66666674613953,0.288675129413605,0.0,0.0,28.0140857696533,1.0,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,0.153896108269691,25.640588760376,0.219937637448311,0.499009341001511,-0.211519926786423,14.9173555374146,8.0,7.0,1.0,5.0,5.65289258956909,0.0,2.37977266311646,0.215412691235542,3.12244892120361,0.288675129413605,0.0,0.0,37.5196762084961,0.0,0.80401074886322,1.0,26.7419090270996,0.0,5.9316611289978,0.37359693646431,29.1000003814697,0.628175258636475,17.9952964782715,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,5.90892601013184,0.0,0.087612047791481,-0.00135040213353932,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,0.0,0.0
+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%2C1-3H3,0.160224080085754,34.1957511901855,0.251238137483597,1.06453263759613,-0.493002206087112,19.93359375,11.0,2.0,0.0,10.0,7.60183238983154,0.0,1.97248339653015,-0.32501631975174,2.92590022087097,0.0,0.0,0.0,67.1833267211914,2.0,0.691060602664948,0.0,73.2762451171875,0.0,27.5482120513916,0.499485075473785,92.6800003051758,1.02427113056183,14.1603002548218,0.0
+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%2C7H2,0.0893949195742607,15.8544330596924,0.0754867568612099,0.137881591916084,-0.0746477469801903,10.5155553817749,2.0,4.0,4.0,1.0,5.18559551239014,1.0,0.469416111707687,-0.0514110624790192,2.53439998626709,0.0,0.0,1.0,20.9936656951904,1.0,0.136082768440247,4.0,18.1871910095215,0.0,1.0,0.185395404696465,45.560001373291,0.165963649749756,7.35996675491333,1.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0240562614053488,14.0433835983276,0.0354054644703865,0.1363325715065,-0.00785464141517878,9.09090900421143,6.0,3.0,0.0,3.0,3.59999990463257,0.0,0.971404492855072,-0.0120617337524891,2.21453285217285,0.0,1.0,0.0,17.2107582092285,0.0,0.333333343267441,0.0,10.5462961196899,0.0,1.65096366405487,0.0680413842201233,80.3899993896484,0.175366476178169,5.85380077362061,0.0
+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%29,0.0766792371869087,39.4400520324707,0.0830052196979523,0.638088941574097,-0.274603754281998,22.6800003051758,14.0,8.0,0.0,3.0,10.3469390869141,0.0,2.51230525970459,-0.258172333240509,6.49750089645386,0.20412415266037,0.0,1.0,55.6004219055176,0.0,0.580769538879395,0.0,50.1462745666504,0.0,4.64250040054321,0.253436774015427,,0.32819864153862,16.0254917144775,0.0
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0320750139653683,12.079963684082,0.0143443830311298,0.0909542217850685,-0.0194039475172758,9.09090900421143,6.0,5.0,0.0,1.0,4.79289960861206,1.0,0.61237245798111,-0.0525638051331043,3.78698229789734,0.0,0.0,2.0,11.1632966995239,0.0,0.0,0.0,7.83092641830444,0.0,0.0,0.102062076330185,27.9599990844727,0.0721687823534012,3.04182171821594,1.41421353816986
+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,0.0618999414145947,27.4212837219238,0.11434417963028,0.730861186981201,-0.126953318715096,16.84375,1.0,5.0,12.0,7.0,6.48148155212402,0.0,1.96120929718018,-0.146527543663979,3.16534781455994,0.0,0.0,0.0,48.6331558227539,2.0,0.62265956401825,0.0,44.1858177185059,0.0,15.1241436004639,0.168957859277725,127.449996948242,0.533011436462402,15.9185342788696,0.0
+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%2920,3.82886695861816,98.9020080566406,11.9094018936157,0.650667309761047,0.113576859235764,13.4399995803833,1.0,0.0,1.0,0.0,2.22222232818604,0.0,4.49102544784546,-0.709297060966492,0.449999988079071,0.644337594509125,0.0,0.0,273.047332763672,0.0,5.66212558746338,0.0,258.300506591797,0.0,0.0,3.57286286354065,17.0699996948242,10.947527885437,0.0,0.0
+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%2C1H3,0.0726673752069473,26.4033718109131,0.118647456169128,0.255127787590027,-0.0238393116742373,17.8111991882324,13.0,7.0,0.0,5.0,7.92000007629395,0.0,1.59929239749908,-0.0303812120109797,4.15879011154175,0.0,1.0,1.0,41.7340431213379,0.0,0.423946142196655,0.0,37.8409767150879,0.0,6.72347736358643,0.206930264830589,75.5999984741211,0.435882389545441,17.8824920654297,0.577350258827209
+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%29,0.0240562614053488,20.3234062194824,0.0579334497451782,0.331906646490097,-0.169066414237022,16.0555553436279,4.0,3.0,2.0,3.0,6.96320009231567,0.0,2.03019595146179,0.010251346975565,5.26748991012573,0.20412415266037,0.0,0.0,27.3209190368652,0.0,0.814774572849274,3.0,17.6604595184326,0.0,1.68811810016632,0.0680413842201233,46.5299987792969,0.184195280075073,8.35253810882568,0.0
+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%2C15H2,0.0674590393900871,18.9089260101318,0.114565081894398,0.264831691980362,-0.0788714662194252,12.055401802063,10.0,7.0,0.0,5.0,4.59183692932129,0.0,1.21790635585785,0.00671388627961278,1.96000003814697,0.0,0.0,0.0,33.9891052246094,0.0,0.425380796194077,0.0,29.6532897949219,0.0,10.4148330688477,0.188411757349968,60.1599998474121,0.421664476394653,17.832727432251,0.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0240562614053488,9.0,0.0721687823534012,0.00474509876221418,-0.000931941729504615,7.11111116409302,3.0,3.0,0.0,3.0,2.72222232818604,,0.760079681873322,-0.00050750479567796,1.70414197444916,0.0,,,10.0,0.0,0.16666667163372,0.0,4.0,0.0,1.65096366405487,0.0680413842201233,0.0,0.20412415266037,5.85380077362061,0.0
+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%29,0.0,24.1161251068115,0.0,0.351063847541809,-0.189451888203621,13.0,0.0,0.0,1.0,0.0,7.40816307067871,1.0,0.810617208480835,-0.0110470522195101,6.12244892120361,0.0,0.0,2.0,19.9023017883301,1.0,0.117851130664349,3.0,19.8262481689453,0.0,0.333333343267441,0.0,85.4899978637695,0.0,2.24957680702209,1.41421353816986
+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%2C5-6H2,0.20584724843502,26.6468143463135,0.373236387968063,0.488663256168365,-0.118472687900066,15.5232000350952,9.0,4.0,1.0,8.0,5.25,0.0,2.37328267097473,0.176053449511528,2.25921511650085,0.144337564706802,0.0,0.0,52.0792541503906,1.0,0.767676472663879,2.0,42.7558479309082,0.0,12.7888317108154,0.410886287689209,110.379997253418,1.04570031166077,18.8937854766846,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,46.2580909729004,0.0,0.0293095912784338,-0.0118375355377793,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0277777779847383,20.8178520202637,0.0226804614067078,0.459387540817261,-0.305740475654602,15.0588235855103,6.0,4.0,1.0,2.0,7.43801641464233,1.0,1.21298611164093,-0.0389895476400852,5.01760005950928,0.0,0.0,1.0,27.036413192749,1.0,0.25,0.0,24.0400447845459,0.0,2.52506470680237,0.0833333358168602,68.1999969482422,0.117851130664349,5.91147565841675,1.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.77446889877319,0.0,0.147537589073181,-0.0772636160254478,3.20000004768372,1.0,0.0,1.0,0.0,1.44000005722046,0.0,0.0,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,13.1400003433228,0.0,0.0,0.0
+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%29,0.0843168050050735,23.2323341369629,0.150603219866753,0.780692458152771,-0.361610144376755,13.9591836929321,6.0,2.0,0.0,4.0,5.41311120986938,0.0,1.43403172492981,-0.372177600860596,2.38016533851624,0.0,0.0,0.0,37.649845123291,1.0,0.500147879123688,2.0,36.2536315917969,0.0,8.85754203796387,0.267583131790161,76.0699996948242,0.465643167495728,13.104603767395,0.0
+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%29,0.0737416818737984,17.7999401092529,0.0778678804636002,0.208152368664742,-0.0563267841935158,12.4567470550537,6.0,5.0,3.0,1.0,6.07438039779663,0.0,0.89516818523407,-0.0144907310605049,3.76923084259033,0.0,0.0,2.0,22.7141990661621,2.0,0.117851130664349,2.0,16.2432613372803,0.0,2.18224716186523,0.170103460550308,,0.256364077329636,7.89757919311523,0.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0750000029802322,12.847728729248,0.0,0.155081227421761,-0.111370421946049,4.16666650772095,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.288675129413605,-0.00447946460917592,0.979591846466064,0.0,0.0,1.0,5.33957052230835,0.0,0.0,2.0,0.0,0.0,0.0,0.144337564706802,63.189998626709,0.0,1.0,0.0
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,13.4033708572388,0.0,0.243824675679207,-0.13923205435276,10.0,0.0,0.0,1.0,0.0,5.76000022888184,1.0,0.5,-0.111065544188023,4.48000001907349,0.0,0.0,1.0,12.7403774261475,0.0,0.16666667163372,3.0,10.8779554367065,0.0,0.0,0.0,96.9800033569336,0.0,1.04004192352295,1.0
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,48.5637664794922,0.0,0.148995578289032,-0.0612578578293324,10.0,1.0,0.0,0.0,0.0,4.0,0.0,1.05156683921814,0.000172497937455773,3.11111116409302,0.0,0.0,0.0,43.0394058227539,0.0,0.496011286973953,0.0,35.1359329223633,0.0,3.96540641784668,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0240562614053488,14.0433835983276,0.0354054644703865,0.141830280423164,0.00111918337643147,9.09090900421143,6.0,3.0,0.0,3.0,3.59999990463257,,0.993793487548828,-0.0702929496765137,2.21453285217285,0.0,,,17.2107582092285,0.0,0.232307806611061,0.0,13.9017562866211,0.0,1.65096366405487,0.0680413842201233,80.3899993896484,0.175366476178169,5.85380077362061,0.0
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,7.85443305969238,0.0,0.152077585458755,-0.0806895345449448,6.0,0.0,0.0,0.0,0.0,3.20000004768372,1.0,0.288675129413605,-0.091814711689949,3.0,0.0,0.0,1.0,5.19035720825195,0.0,0.0,0.0,1.55346596240997,0.0,0.0,0.0,56.4599990844727,0.0,0.0,1.0
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,13.847728729248,0.0,0.18100044131279,-0.158222705125809,7.0,0.0,0.0,0.0,0.0,3.06122446060181,1.0,0.569035589694977,-0.0897039845585823,2.66666674613953,0.0,0.0,1.0,11.5079116821289,0.0,0.235702261328697,0.0,2.0,0.0,0.0,0.0,54.4000015258789,0.0,0.0,0.5
+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%29,0.150389090180397,31.89111328125,0.188246607780457,0.36421200633049,-0.177051872014999,16.84375,7.0,4.0,1.0,2.0,7.71349859237671,0.0,1.30274939537048,0.042565830051899,3.92561984062195,0.0,1.0,1.0,45.7177848815918,1.0,0.386082768440247,3.0,38.3542404174805,0.0,6.07259321212769,0.274971663951874,130.710006713867,0.528555750846863,13.9972095489502,0.536342144012451
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,25.7482891082764,0.0,0.550389409065247,-0.579319775104523,17.0,0.0,0.0,6.0,0.0,11.1111106872559,0.0,0.926776707172394,-0.310027956962585,9.67901229858398,0.176776692271233,0.0,0.0,26.721622467041,0.0,0.0,9.0,26.721622467041,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0
+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%2C1H3,0.0741894543170929,23.8544330596924,0.0870464593172073,0.128704473376274,-0.0674428567290306,16.84375,13.0,10.0,0.0,3.0,8.203125,1.0,1.07590913772583,-0.0160179641097784,4.30839014053345,0.0,0.0,1.0,34.8274803161621,0.0,0.253933906555176,0.0,27.4951095581055,0.0,3.10267162322998,0.234708055853844,45.560001373291,0.358413755893707,19.2660350799561,0.63245552778244
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,18.2188854217529,0.0,0.338495314121246,-0.147717878222466,6.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,1.56066012382507,0.0759299248456955,5.33333349227905,0.353553384542465,0.0,0.0,14.0070428848267,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0320750139653683,10.9089260101318,0.0143443830311298,0.0571355521678925,0.000768145197071135,7.11111116409302,6.0,5.0,0.0,1.0,3.23966932296753,,0.5,-0.0120759401470423,2.0,0.0,,,10.660737991333,0.0,0.16666667163372,0.0,6.49455308914185,0.0,0.0,0.102062076330185,34.1399993896484,0.0589255653321743,3.04182171821594,0.0
+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%2C1-3H3,0.0240562614053488,18.6833953857422,0.0354054644703865,0.264421671628952,-0.0804924666881561,14.0625,5.0,3.0,1.0,3.0,5.55765581130981,0.0,2.54037928581238,0.0604919455945492,5.26446294784546,0.353553384542465,0.0,0.0,21.7122039794922,1.0,0.117851130664349,1.0,20.4314842224121,0.0,2.94168281555176,0.0680413842201233,72.7200012207031,0.175366476178169,8.81719398498535,0.0
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.118401698768139,17.7566547393799,0.0735943987965584,0.191486939787865,-0.0655553415417671,7.11111116409302,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.788675129413605,-0.0702171847224236,1.70414197444916,0.0,1.0,0.0,14.6355266571045,1.0,0.16666667163372,1.0,7.13110399246216,0.0,0.5,0.185892507433891,,0.20412415266037,1.41421353816986,0.333333343267441
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0456435456871986,10.2689142227173,0.020412415266037,0.246514722704887,-0.114698752760887,6.125,0.0,0.0,0.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0658413767814636,1.79999995231628,0.0,0.0,1.0,8.55002021789551,0.0,0.0,4.0,4.21764993667603,0.0,0.0,0.102062076330185,41.9000015258789,0.0721687823534012,0.0,1.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0867033451795578,9.77446937561035,0.0820131227374077,0.145050957798958,-0.0684775412082672,5.76000022888184,5.0,4.0,1.0,2.0,2.31952667236328,,0.333333343267441,0.00477154599502683,0.996539771556854,0.0,,,9.66418361663818,0.0,0.0833333358168602,2.0,4.33209180831909,0.0,1.0,0.25,13.1400003433228,0.294627815485001,6.6689920425415,0.0
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,10.4944448471069,0.0,0.058386106044054,-0.0322722084820271,9.0,0.0,0.0,2.0,0.0,6.125,1.0,0.20412415266037,-0.021219402551651,4.5,0.0,0.0,1.0,9.32892513275146,0.0,0.0,4.0,7.99655437469482,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+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%2C1-4H3,0.0555555559694767,19.7199764251709,0.0641289129853249,0.166427701711655,-0.112346433103085,15.3900003433228,10.0,8.0,1.0,4.0,7.13580226898193,2.0,1.40824830532074,0.0122478641569614,4.5,0.0,0.0,0.0,26.6647415161133,0.0,0.333333343267441,1.0,20.3323707580566,0.100000001490116,1.53261888027191,0.16666667163372,6.48000001907349,0.214076176285744,14.3116302490234,0.0
+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%2C6H2,0.13458089530468,16.6289024353027,0.137203335762024,0.15338571369648,-0.0453727915883064,10.5155553817749,2.0,0.0,3.0,0.0,4.67999982833862,1.0,0.75809121131897,-0.0507097020745277,2.34319519996643,0.0,0.0,1.0,20.4916648864746,1.0,0.136082768440247,4.0,18.685188293457,0.25,1.0,0.234708055853844,55.7299995422363,0.359116762876511,6.88320255279541,0.894427180290222
+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%29,0.107108667492867,26.3055934906006,0.114507332444191,0.50411731004715,-0.326386094093323,12.4567470550537,0.0,3.0,4.0,4.0,5.55765581130981,0.0,1.03745746612549,0.015651723369956,3.02972650527954,0.0,1.0,1.0,26.7674541473389,0.0,0.25,0.0,27.6612510681152,0.0,2.52506470680237,0.287457466125488,132.679992675781,0.474854648113251,6.43187379837036,0.338061690330505
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,12.4872226715088,0.0,0.231503203511238,-0.183451265096664,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,-0.0217280369251966,4.0,0.0,0.0,0.0,2.95173740386963,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,14.0433835983276,0.0,0.331898510456085,-0.0683930963277817,11.0,2.0,0.0,0.0,0.0,5.625,1.0,1.0206207036972,0.0788701996207237,6.40000009536743,0.0,0.0,1.0,12.4358568191528,0.0,0.0,2.0,13.7676706314087,0.0,0.25,0.0,66.8099975585938,0.0,2.30940103530884,1.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,22.9744453430176,0.0,0.332954734563828,-0.10978115350008,6.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.666666686534882,0.100744463503361,3.0,0.0,0.0,0.0,15.7279424667358,1.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,37.2999992370605,0.0,0.0,0.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0580769516527653,13.5489377975464,0.0647992268204689,0.301699161529541,-0.233780384063721,8.59171581268311,5.0,3.0,2.0,3.0,3.80622839927673,0.0,0.537457466125488,0.00869257375597954,1.85950410366058,0.0,0.0,0.0,15.3283681869507,0.0,0.0833333358168602,3.0,10.9962759017944,0.0,1.65096366405487,0.234708055853844,18.4599990844727,0.310301214456558,8.83114051818848,0.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0240562614053488,11.4944448471069,0.0375987067818642,0.186346635222435,-0.0911379382014275,8.10000038146973,6.0,3.0,0.0,3.0,3.40828394889832,0.0,0.6910440325737,0.0269944109022617,1.99111115932465,0.0,0.0,0.0,13.8823909759521,0.0,0.117851130664349,0.0,8.19063568115234,0.0,1.65096366405487,0.0680413842201233,61.2700004577637,0.184195280075073,5.85380077362061,0.0
+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%2C16-17H2,0.0481125228106976,33.1454849243164,0.116352938115597,0.0922558382153511,-0.0219810679554939,13.4320983886719,10.0,6.0,1.0,6.0,5.76000022888184,0.0,1.35105729103088,0.0321035832166672,3.48444437980652,0.0,0.0,0.0,37.3562355041504,0.0,0.333333343267441,1.0,24.1393203735352,0.0,4.50854015350342,0.136082768440247,52.0400009155273,0.368390560150146,15.8385400772095,0.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,12.6289024353027,0.0,0.157817542552948,-0.112798593938351,10.0,0.0,0.0,2.0,0.0,5.76000022888184,1.0,0.5,-0.083014041185379,4.48000001907349,0.0,0.0,1.0,12.4082860946655,0.0,0.16666667163372,3.0,10.4906749725342,0.0,0.0,0.0,76.75,0.0,1.04004192352295,1.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,11.1344566345215,0.0477660782635212,0.16592912375927,-0.0918105766177177,8.10000038146973,5.0,3.0,0.0,3.0,3.40828394889832,0.0,0.675528645515442,0.00743920495733619,1.99111115932465,0.0,0.0,0.0,13.1627397537231,0.0,0.16666667163372,0.0,6.8303689956665,0.0,1.65096366405487,0.0680413842201233,35.25,0.184195280075073,5.85380077362061,0.0
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0277777779847383,26.0361614227295,0.0428372696042061,0.446959018707275,-0.230215713381767,14.0625,6.0,4.0,0.0,2.0,6.07438039779663,0.0,1.74740028381348,0.168839812278748,4.42361116409302,0.20412415266037,0.0,0.0,28.7770557403564,0.0,0.492799282073975,1.0,20.6121978759766,0.0,0.793700516223907,0.0833333358168602,35.5299987792969,0.142258897423744,6.24414920806885,0.0
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,14.4944448471069,0.0,0.0583857148885727,-0.0322742648422718,13.0,0.0,0.0,6.0,0.0,10.0833330154419,1.0,0.20412415266037,-0.0211942940950394,8.33333301544189,0.0,0.0,1.0,13.3289251327515,0.0,0.0,8.0,12.3289251327515,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0240562614053488,17.4327297210693,0.0550550147891045,0.0609119385480881,-0.0117154391482472,7.11111116409302,6.0,3.0,0.0,3.0,2.72222232818604,0.0,0.760079681873322,-0.00374627718701959,1.70414197444916,0.0,0.0,0.0,17.0104885101318,0.0,0.16666667163372,0.0,6.64409589767456,0.0,1.65096366405487,0.0680413842201233,52.0400009155273,0.20412415266037,5.85380077362061,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0240562614053488,10.5489377975464,0.0455728359520435,0.122534051537514,-0.0269777867943048,7.11111116409302,5.0,3.0,0.0,3.0,2.72222232818604,0.0,0.760079681873322,0.0323517434298992,1.70414197444916,0.0,0.0,0.0,12.1028366088867,0.0,0.16666667163372,0.0,4.99627590179443,0.0,1.65096366405487,0.0680413842201233,40.4599990844727,0.20412415266037,5.85380077362061,0.0
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,13.9738206863403,0.0,0.465965896844864,-0.445845037698746,6.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.288675129413605,-0.193221598863602,3.0,0.0,0.0,0.0,5.32836771011353,0.0,0.0,0.0,1.0,0.0,0.0,0.0,35.5299987792969,0.0,0.0,0.0
+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%29,0.121272623538971,18.4399528503418,0.122438780963421,0.212785378098488,-0.186243087053299,12.055401802063,7.0,7.0,0.0,4.0,4.93827152252197,1.0,1.06423509120941,-0.0433683693408966,2.29072308540344,0.0,0.0,0.0,28.0218410491943,0.0,0.366024911403656,0.0,20.5232849121094,0.0,4.20685720443726,0.438349395990372,,0.597037613391876,11.1945810317993,0.81649661064148
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,11.2689142227173,0.0,0.15898697078228,-0.0607579573988914,9.0,1.0,0.0,0.0,0.0,6.125,1.0,0.20412415266037,0.0263093709945679,4.5,0.0,0.0,1.0,9.71620559692383,0.0,0.0,3.0,8.71592712402344,0.0,0.0,0.0,52.9000015258789,0.0,0.0,1.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,4.77446889877319,0.0,0.174877882003784,-0.0811988413333893,2.25,0.0,0.0,1.0,0.0,0.479999989271164,0.0,0.288675129413605,0.0,0.444444447755814,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,1.0,0.0
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,15.8178520202637,0.0,0.468659460544586,-0.0817853286862373,12.0,1.0,0.0,1.0,0.0,6.50887584686279,0.0,0.879652798175812,0.0928576365113258,6.25,0.0,0.0,1.0,16.3720760345459,2.0,0.16666667163372,2.0,11.6841993331909,0.0,1.10520946979523,0.0,98.9899978637695,0.0,2.94168281555176,0.0
+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%2C1H3,0.0248451996594667,17.6289024353027,0.0143443830311298,0.221764966845512,-0.105050474405289,13.0666666030884,2.0,4.0,3.0,1.0,7.30246925354004,1.0,0.6910440325737,-0.0698045045137405,5.03999996185303,0.0,0.0,1.0,19.3252010345459,1.0,0.117851130664349,3.0,15.0482978820801,0.0,1.0,0.102062076330185,65.7900009155273,0.0589255653321743,6.55071020126343,0.755928933620453
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0166666675359011,10.2689142227173,0.01490711979568,0.276294201612473,-0.232659354805946,6.125,1.0,2.0,0.0,2.0,2.51999998092651,0.0,0.577350258827209,-0.158524662256241,1.79999995231628,0.0,0.0,0.0,8.66073799133301,0.0,0.0,0.0,4.66002702713013,0.0,0.5,0.0833333358168602,66.2399978637695,0.16666667163372,2.14913988113403,0.0
+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%29,0.112196035683155,21.5378284454346,0.0852115377783775,0.448953568935394,-0.234938621520996,13.4320983886719,3.0,2.0,1.0,2.0,5.76000022888184,1.0,1.39516818523407,0.213913664221764,3.48444437980652,0.0,1.0,2.0,25.3413372039795,1.0,0.284517794847488,1.0,19.5431289672852,0.16666667163372,1.55034387111664,0.411866188049316,107.150001525879,0.523541152477264,5.89347696304321,1.33748066425323
+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%2C1H3,0.0641500279307365,29.8472099304199,0.0357750318944454,0.291793048381805,-0.149667173624039,17.3553714752197,11.0,10.0,1.0,2.0,9.90397834777832,1.0,0.810617208480835,0.203186631202698,6.328125,0.0,0.0,0.0,30.3243846893311,1.0,0.117851130664349,4.0,28.3983058929443,0.0,0.793700516223907,0.20412415266037,12.4700002670288,0.144337564706802,11.8647785186768,0.0
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0641500279307365,14.7199764251709,0.0286887660622597,0.0671116709709167,0.000355407071765512,10.5155553817749,12.0,10.0,0.0,2.0,5.77777767181396,0.0,0.40824830532074,-0.00281815812923014,3.59183669090271,0.0,0.0,2.0,16.3294811248779,0.0,0.0,0.0,10.9971113204956,0.0,0.333333343267441,0.20412415266037,24.7199993133545,0.144337564706802,7.16293048858643,0.0
+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,0.0416666679084301,64.2765197753906,0.162570014595985,0.174161672592163,-0.0236948952078819,14.4099721908569,10.0,4.0,0.0,8.0,5.55102062225342,0.0,1.51337039470673,0.019843515008688,2.65927982330322,0.0,0.0,0.0,90.1753387451172,0.0,0.707078158855438,0.0,62.8463554382324,0.0,11.2405834197998,0.111111111938953,0.0,0.397483348846436,12.0374526977539,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,21.4255065917969,0.0,0.0981695801019669,-0.0503204874694347,6.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0264205373823643,5.33333349227905,0.0,0.0,0.0,6.90347480773926,0.0,0.0,2.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,0.151780605316162,17.079963684082,0.310428500175476,0.133231282234192,-0.0559592358767986,11.1111106872559,5.0,4.0,2.0,2.0,4.03292179107666,0.0,1.21379792690277,-0.0591857060790062,1.67521369457245,0.0,0.0,0.0,29.8280372619629,4.0,0.451980829238892,0.0,24.7170867919922,0.0,10.8793230056763,0.33052721619606,,0.722711324691772,8.77423095703125,0.0
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.015625,11.1599283218384,0.0234375,0.224194183945656,-0.219010308384895,7.11111116409302,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.866025388240814,-0.228743344545364,2.0,0.0,0.0,0.0,10.4956674575806,0.0,0.0,0.0,8.15992832183838,0.0,1.5,0.0680413842201233,107.639999389648,0.20412415266037,0.0,0.0
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,46.2580909729004,0.0,0.0164902284741402,-0.00670298840850592,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,10.7127532958984,0.0,0.0278811901807785,-0.0112892696633935,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0370370373129845,6.0,0.0,0.0,0.0,4.16666650772095,6.0,6.0,0.0,0.0,2.22222232818604,,0.0,0.0,1.33333337306976,0.0,,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.131094351410866,8.54893779754639,0.0294627826660872,0.272739320993423,-0.153966680169106,5.14285707473755,0.0,0.0,0.0,0.0,1.23966944217682,0.0,1.2546010017395,-0.0572047531604767,0.666666686534882,0.20412415266037,0.0,0.0,6.66045999526978,0.0,0.492799282073975,1.0,0.0,0.0,0.0,0.433012694120407,26.2999992370605,0.144337564706802,0.5,0.0
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,13.0433835983276,0.0,0.240894138813019,-0.0702354088425636,10.0,0.0,0.0,1.0,0.0,5.76000022888184,1.0,0.61237245798111,0.0811028182506561,5.53086423873901,0.0,0.0,1.0,11.2696714401245,1.0,0.0,3.0,11.6014852523804,0.0,0.0,0.0,73.129997253418,0.0,1.31037068367004,1.0
+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%2C1-4H3,0.0768057405948639,26.6833953857422,0.170689880847931,0.557066082954407,-0.210522040724754,17.4156379699707,3.0,5.0,9.0,7.0,6.3106575012207,1.0,2.55581068992615,-0.232138082385063,2.82333326339722,0.25,0.0,0.0,52.3180313110352,0.0,0.546985328197479,0.0,53.0325355529785,0.0,13.1870088577271,0.224656850099564,38.7700004577637,0.607585906982422,17.2723503112793,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,5.13445711135864,0.0,0.0965122357010841,-0.0441818237304688,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.0800018310547,0.0,0.0,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.015625,58.2765197753906,0.106302507221699,0.189304560422897,-3.46944695195361e-18,10.0833330154419,6.0,0.0,0.0,6.0,3.3950617313385,0.0,1.15470051765442,-0.0473261401057243,1.5625,0.0,0.0,0.0,90.6973724365234,0.0,0.666666686534882,0.0,69.986946105957,0.0,9.1254653930664,0.0370370373129845,0.0,0.222222223877907,0.0,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0277777779847383,23.4255065917969,0.0629940778017044,0.0509229935705662,-0.0152897946536541,6.125,6.0,4.0,0.0,2.0,2.51999998092651,0.0,0.577350258827209,-0.00136178592219949,1.79999995231628,0.0,0.0,0.0,14.8069496154785,0.0,0.0,0.0,5.90347480773926,0.0,0.333333343267441,0.0833333358168602,0.0,0.16666667163372,5.65685415267944,0.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,12.0081768035889,0.0,0.3345066010952,-0.111502200365067,6.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.666666686534882,0.111502200365067,3.0,0.0,0.0,0.0,10.0081768035889,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-6H3,0.0441941730678082,25.5489387512207,0.158098042011261,0.283362030982971,-0.17776820063591,22.0416660308838,6.0,0.0,3.0,0.0,10.87109375,0.0,2.38962864875793,-0.0149074355140328,8.79238796234131,0.20412415266037,0.0,0.0,31.6641845703125,0.0,0.367851138114929,4.0,27.9962768554688,0.0,1.97008371353149,0.0589255653321743,26.2999992370605,0.218443363904953,12.6900701522827,0.0
+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%2C1-2H3,0.0555555559694767,21.5489387512207,0.0526229776442051,0.112795472145081,-0.0354328788816929,16.3718814849854,10.0,8.0,2.0,4.0,7.85204076766968,0.0,1.18284916877747,-0.00503200432285666,4.25,0.0,0.0,0.0,31.3283672332764,0.0,0.191638320684433,2.0,28.6641845703125,0.0,5.00828838348389,0.16666667163372,40.4599990844727,0.262891709804535,21.1690063476562,0.0
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0756222903728485,36.4616661071777,0.106373578310013,0.499897450208664,-0.27748766541481,9.09090900421143,1.0,0.0,0.0,0.0,3.1640625,0.0,1.10829901695251,-0.34016889333725,1.60000002384186,0.0,0.0,0.0,34.5669479370117,2.0,0.389911323785782,0.0,46.0954704284668,0.0,6.33538293838501,0.281063169240952,46.5299987792969,0.462506860494614,0.0,0.0
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0320750139653683,14.2689142227173,0.0160375069826841,0.184992045164108,-0.0959643051028252,10.0833330154419,5.0,5.0,0.0,1.0,4.88888883590698,1.0,0.594819009304047,-0.0894711911678314,2.77777767181396,0.0,0.0,1.0,17.7124824523926,0.0,0.232307806611061,0.0,13.4354858398438,0.0,1.0,0.102062076330185,49.7400016784668,0.0589255653321743,4.74510288238525,1.0
+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%2C1-2H3,0.0481125228106976,16.7199764251709,0.0999465584754944,0.0316393189132214,-0.0131299579516053,12.4567470550537,8.0,6.0,0.0,6.0,5.10416650772095,0.0,1.27614235877991,-0.00530712259933352,2.83111119270325,0.0,0.0,0.0,24.9971122741699,0.0,0.416666656732559,0.0,16.3323707580566,0.0,5.26933193206787,0.136082768440247,52.0400009155273,0.350732952356339,15.0080585479736,0.0
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0466586165130138,19.4033718109131,0.071328766644001,0.378622680902481,-0.181241571903229,12.4567470550537,0.0,3.0,6.0,5.0,5.10416650772095,0.0,1.41068363189697,0.265766769647598,3.02972650527954,0.0,1.0,0.0,25.3171653747559,0.0,0.25,0.0,22.1558494567871,0.0,3.95055055618286,0.20412415266037,84.7399978637695,0.446958005428314,6.12046384811401,0.400000005960464
+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%2C1-6H3,0.225366085767746,34.7812728881836,0.301487296819687,1.01156651973724,-0.495826661586761,25.2622222900391,2.0,0.0,4.0,0.0,10.0799999237061,1.0,3.27943897247314,-0.0712261125445366,5.25777769088745,0.333333343267441,0.0,0.0,60.7914581298828,3.0,2.00703620910645,4.0,57.5659294128418,0.0,5.91002893447876,0.383276641368866,105.529998779297,0.594116032123566,11.9873542785645,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,32.3282470703125,0.0,0.125866040587425,-0.0807284787297249,12.0,1.0,0.0,0.0,0.0,6.50887584686279,1.0,0.810617208480835,-0.0232883598655462,5.32544374465942,0.0,0.0,0.0,30.0654010772705,0.0,0.117851130664349,3.0,21.4668483734131,0.0,0.333333343267441,0.0,60.6300010681152,0.0,2.48111128807068,0.0
+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%2C1H3,0.0248451996594667,17.6289024353027,0.0124225998297334,0.266263484954834,-0.103478603065014,13.0666666030884,3.0,4.0,2.0,1.0,7.30246925354004,1.0,0.6910440325737,-0.0802186280488968,5.03999996185303,0.0,0.0,1.0,19.3252010345459,0.0,0.117851130664349,3.0,15.0482978820801,0.0,1.0,0.102062076330185,62.6300010681152,0.0589255653321743,6.55071020126343,0.755928933620453
+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%2C8-9H2,0.138733416795731,29.0867671966553,0.113020822405815,0.909408450126648,-0.510808706283569,17.8111991882324,0.0,2.0,4.0,2.0,8.39273357391357,2.0,1.51474142074585,0.475537300109863,4.9886622428894,0.0,1.0,1.0,35.807933807373,1.0,0.284517794847488,6.0,30.2314853668213,0.482744693756104,1.55034387111664,0.485744595527649,,0.586881160736084,8.80964183807373,1.02598559856415
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0320750139653683,8.0,0.0185185186564922,0.0,0.0,6.125,6.0,5.0,0.0,1.0,3.11111116409302,0.0,0.20412415266037,0.0,1.79999995231628,0.0,0.0,0.0,7.0,0.0,0.0,0.0,3.0,0.0,0.0,0.102062076330185,0.0,0.0721687823534012,3.96540641784668,0.0
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,14.847728729248,0.0,0.146802678704262,-0.115468233823776,8.0,0.0,0.0,0.0,0.0,5.14285707473755,0.0,0.288675129413605,-0.0414497964084148,5.0,0.0,0.0,1.0,9.67194080352783,0.0,0.0,2.0,8.67194080352783,0.0,0.0,0.0,63.189998626709,0.0,1.0,0.0
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,10.6289024353027,0.0,0.157892808318138,-0.112662121653557,8.0,0.0,0.0,0.0,0.0,3.9375,1.0,0.5,-0.0823924243450165,2.8125,0.0,0.0,1.0,10.2421007156372,0.0,0.16666667163372,1.0,7.15830421447754,0.0,0.0,0.0,76.75,0.0,0.5,1.0
+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%29,0.105281695723534,28.7566547393799,0.139730125665665,0.419694006443024,-0.197877764701843,14.9173555374146,8.0,6.0,0.0,5.0,6.40582704544067,0.0,1.30274939537048,-0.0616745948791504,3.12244892120361,0.0,0.0,0.0,37.6894989013672,1.0,0.386082768440247,0.0,34.6864929199219,0.0,5.97347211837769,0.343013048171997,84.1800003051758,0.538794755935669,12.4941129684448,0.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,10.2689142227173,0.0,0.147763907909393,-0.063737653195858,8.0,0.0,0.0,1.0,0.0,5.14285707473755,1.0,0.288675129413605,-0.0688305199146271,5.0,0.0,0.0,1.0,7.32864665985107,0.0,0.0,3.0,5.0517430305481,0.0,0.0,0.0,52.9000015258789,0.0,0.0,1.0
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0456435456871986,21.1082782745361,0.0306339431554079,0.66655707359314,-0.601608991622925,10.0833330154419,0.0,0.0,0.0,0.0,4.296875,1.0,0.946923434734344,-0.214201137423515,2.25,0.144337564706802,0.0,0.0,24.3644351959229,0.0,0.27629292011261,4.0,16.4278030395508,0.0,0.0,0.102062076330185,57.810001373291,0.0510310381650925,0.0,0.0
+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%29,0.111281804740429,27.6655807495117,0.113859154284,0.490651518106461,-0.26998382806778,13.4320983886719,0.0,3.0,4.0,4.0,6.25,0.0,1.03745746612549,0.266496360301971,3.48444437980652,0.0,1.0,1.0,28.6263103485107,0.0,0.25,0.0,28.0518188476562,0.0,2.52506470680237,0.287457466125488,144.710006713867,0.474854648113251,6.06319618225098,0.458566069602966
+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%29,0.0277777779847383,15.2689142227173,0.0252291187644005,0.281137883663177,-0.185910761356354,11.0769233703613,6.0,4.0,0.0,2.0,5.671875,0.0,0.81649661064148,-0.00546349631622434,4.15224933624268,0.0,0.0,0.0,15.4948320388794,0.0,0.0,1.0,13.4948320388794,0.0,0.965489387512207,0.0833333358168602,65.3399963378906,0.117851130664349,6.74402570724487,0.0
+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%2C1-3H3,0.384256362915039,36.6468124389648,0.926156997680664,0.768288135528564,-0.299510478973389,23.7283954620361,5.0,0.0,9.0,0.0,8.29369831085205,0.0,3.29683494567871,0.0683135539293289,3.22222232818604,0.278838753700256,0.0,0.0,78.5265960693359,6.0,1.59919655323029,8.0,81.5191421508789,0.0,10.2642030715942,0.605919063091278,,1.60370373725891,25.1329002380371,0.0
+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%29,0.106586590409279,25.3234062194824,0.147498190402985,0.350529223680496,-0.145044833421707,17.8111991882324,9.0,8.0,3.0,4.0,7.48611116409302,0.0,2.14877486228943,0.148508116602898,4.15879011154175,0.20412415266037,0.0,0.0,40.5414886474609,1.0,0.888561725616455,3.0,31.9962768554688,0.0,4.67604637145996,0.234708055853844,46.5299987792969,0.349584937095642,20.8120422363281,0.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,21.847728729248,0.100116394460201,0.0403576269745827,-0.0137823885306716,11.484375,12.0,8.0,0.0,4.0,5.36507940292358,0.0,0.98559856414795,-0.00263429433107376,3.5,0.0,0.0,0.0,25.3438816070557,0.0,0.0,0.0,15.6719408035278,0.0,1.53261888027191,0.16666667163372,77.3399963378906,0.284517794847488,12.3619976043701,0.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0580769516527653,15.3234071731567,0.061677772551775,0.38530245423317,-0.269063860177994,9.55102062225342,6.0,3.0,1.0,3.0,4.02216053009033,0.0,0.735702276229858,0.0217187218368053,1.91999995708466,0.0,0.0,0.0,19.3246440887451,1.0,0.201184466481209,1.0,13.6604595184326,0.0,2.94168281555176,0.234708055853844,38.689998626709,0.301472395658493,9.72190475463867,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0286887660622597,6.35998821258545,0.0,0.0791397169232368,-0.0437007546424866,4.16666650772095,3.0,5.0,0.0,0.0,2.22222232818604,0.0,0.0,0.00331744039431214,1.33333337306976,0.0,0.0,0.0,3.16618514060974,0.0,0.0,0.0,0.0,0.0,0.0,0.125,12.8900003433228,0.0,0.0,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0277777779847383,11.9089260101318,0.0402003787457943,0.0564448907971382,-0.00296586193144321,8.10000038146973,5.0,4.0,0.0,2.0,3.40828394889832,0.0,0.705118358135223,-0.00380472932010889,1.99111115932465,0.0,1.0,0.0,13.8269233703613,0.0,0.232307806611061,0.0,10.1587371826172,0.0,1.0,0.0833333358168602,34.1399993896484,0.131445854902267,4.29827976226807,0.0
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,133.774276733398,0.0,0.0976382568478584,-0.073228694498539,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,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
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.102189891040325,15.4511604309082,0.0208594240248203,0.27516970038414,-0.162889316678047,5.14285707473755,0.0,0.0,1.0,0.0,1.5,0.0,1.20710682868958,-0.0864193812012672,1.1851851940155,0.25,0.0,0.0,5.32836771011353,0.0,0.0,3.0,0.0,0.0,0.0,0.25,,0.125,0.0,0.0
+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%29,0.0240562614053488,16.0978755950928,0.0354054644703865,0.318831235170364,-0.13157656788826,11.0769233703613,7.0,3.0,0.0,3.0,5.02422142028809,0.0,1.08377695083618,0.0268169119954109,3.70370364189148,0.0,0.0,0.0,17.7670211791992,0.0,0.16666667163372,0.0,11.6604595184326,0.0,2.10257887840271,0.0680413842201233,77.7600021362305,0.184195280075073,9.3907413482666,0.0
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.0277777779847383,19.036678314209,0.0518641658127308,0.169199109077454,-0.0841917917132378,9.09090900421143,5.0,4.0,0.0,2.0,3.1640625,0.0,1.71957874298096,0.00722408667206764,2.21453285217285,0.288675129413605,0.0,0.0,20.670093536377,0.0,0.436886727809906,0.0,15.1608924865723,0.0,1.0,0.0833333358168602,68.5400009155273,0.125,4.29827976226807,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0598527938127518,16.4944458007812,0.0423489958047867,0.073395237326622,-0.00834529846906662,11.484375,12.0,9.0,0.0,3.0,5.91499996185303,0.0,0.61237245798111,-0.00537424627691507,3.5,0.0,0.0,1.0,19.6612949371338,0.0,0.0,0.0,14.1627397537231,0.0,0.965489387512207,0.185395404696465,41.4599990844727,0.19001992046833,10.1704950332642,0.0
+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%29,0.102627165615559,17.3488788604736,0.119389027357101,0.391011476516724,-0.272973328828812,12.0714282989502,0.0,0.0,1.0,0.0,5.18559551239014,2.0,0.95430064201355,-0.01543696410954,2.53439998626709,0.0,0.0,2.0,24.1250953674316,2.0,0.298720806837082,1.0,23.8999347686768,0.333333343267441,2.38110160827637,0.207336157560349,83.0800018310547,0.332864671945572,1.31037068367004,2.49804949760437
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,90.5161819458008,0.0,0.0663592517375946,-0.0165898129343987,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0165898129343987,4.0,0.0,0.0,0.0,44.2580909729004,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,29.1382598876953,0.0,0.149364098906517,-0.0248940158635378,6.0,0.0,0.0,1.0,0.0,3.20000004768372,0.0,0.288675129413605,-3.46944695195361e-18,3.0,0.0,0.0,0.0,23.3289813995361,1.0,0.0,2.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,2.0,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0561312772333622,12.5489377975464,0.0408723466098309,0.332309752702713,-0.144942864775658,7.63888883590698,6.0,5.0,1.0,1.0,3.59999990463257,0.0,0.40824830532074,0.081031359732151,2.5,0.0,0.0,0.0,11.7707452774048,1.0,0.0,2.0,7.66418409347534,0.0,0.333333343267441,0.185395404696465,21.7600002288818,0.19001992046833,5.79553556442261,0.0
+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%29,0.0144337564706802,18.6221981048584,0.0360260978341103,0.214425042271614,-0.158298835158348,9.09090900421143,2.0,1.0,2.0,3.0,4.13265323638916,0.0,0.78147441148758,-0.0777667835354805,2.84444451332092,0.0,0.0,0.0,16.5023097991943,0.0,0.0,2.0,17.113899230957,0.0,1.5,0.0680413842201233,84.8099975585938,0.184195280075073,4.24583578109741,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,11.1344566345215,0.0477660782635212,0.1712396889925,-0.0904800891876221,8.10000038146973,5.0,3.0,0.0,3.0,3.40828394889832,0.0,0.6910440325737,0.0512384288012981,1.99111115932465,0.0,0.0,0.0,13.5500202178955,0.0,0.117851130664349,0.0,7.83064794540405,0.0,1.65096366405487,0.0680413842201233,35.25,0.184195280075073,5.85380077362061,0.0
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,16.123348236084,0.0,0.153768226504326,-0.0882842466235161,12.0,0.0,0.0,1.0,0.0,6.50887584686279,1.0,0.810617208480835,-0.135909050703049,5.32544374465942,0.0,1.0,1.0,16.4330615997314,0.0,0.117851130664349,2.0,17.6776180267334,0.333333343267441,0.0,0.0,102.690002441406,0.0,0.81649661064148,2.37841415405273
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,11.6289024353027,0.0,0.157817736268044,-0.112797528505325,9.0,0.0,0.0,1.0,0.0,4.83950614929199,1.0,0.5,-0.083023726940155,3.55555558204651,0.0,0.0,1.0,11.4082860946655,0.0,0.16666667163372,2.0,9.32448959350586,0.0,0.0,0.0,76.75,0.0,0.81649661064148,1.0
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.150803759694099,15.4944448471069,0.161230936646461,0.227519884705544,-0.0806781351566315,10.5155553817749,6.0,5.0,2.0,1.0,4.24489784240723,2.0,0.941632390022278,0.0758760347962379,2.02040815353394,0.0,0.0,0.0,22.0485763549805,1.0,0.334355771541595,1.0,17.8269233703613,1.0,1.31037068367004,0.383125245571136,23.5499992370605,0.494860619306564,6.64172744750977,0.0
+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%29,0.0535190440714359,40.8293952941895,0.141539007425308,0.514551281929016,-0.298069924116135,20.3136005401611,4.0,3.0,1.0,3.0,10.222222328186,0.0,1.58041763305664,-0.0740996673703194,6.68244552612305,0.0,0.0,2.0,47.460319519043,2.0,0.232307806611061,4.0,48.7376441955566,0.0,6.06963872909546,0.136082768440247,114.540000915527,0.348461717367172,11.4985065460205,0.0
+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,0.080686129629612,20.4944458007812,0.0878422856330872,0.189789593219757,-0.0334065705537796,13.9591836929321,14.0,9.0,0.0,3.0,6.63520431518555,0.0,0.878658592700958,0.0234450977295637,3.36596059799194,0.0,0.0,1.0,30.7133178710938,0.0,0.219821989536285,0.0,24.7133178710938,0.0,4.50879764556885,0.240950956940651,41.4599990844727,0.352613568305969,16.1034393310547,0.0
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.0320750139653683,9.77446937561035,0.0185185186564922,0.0800809487700462,-0.0296673346310854,7.11111116409302,5.0,5.0,1.0,1.0,3.23966932296753,0.0,0.5,0.000553774007130414,2.0,0.0,0.0,0.0,9.66418361663818,1.0,0.16666667163372,0.0,5.66418409347534,0.0,1.0,0.102062076330185,20.2299995422363,0.0589255653321743,4.74510288238525,0.0
+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%2C1H3,0.263788491487503,27.6468143463135,0.357752442359924,0.814444422721863,-0.39625871181488,15.2702331542969,6.0,1.0,2.0,5.0,5.5,0.0,1.71298611164093,-0.382040768861771,2.08284020423889,0.0,0.0,0.0,50.6418380737305,4.0,0.563091933727264,2.0,53.1858177185059,0.0,21.3672943115234,0.661460280418396,71.0599975585938,1.16455733776093,16.7302055358887,0.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,62.6835975646973,0.0,0.129209727048874,-0.09635528922081,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,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
+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%29,0.0528985671699047,20.4833354949951,0.0679118558764458,0.464304894208908,-0.300445646047592,12.4567470550537,0.0,2.0,3.0,2.0,5.10416650772095,0.0,1.41068363189697,0.115901544690132,3.02972650527954,0.0,1.0,0.0,26.1480922698975,1.0,0.25,0.0,23.4019985198975,0.0,3.95055055618286,0.20412415266037,,0.446958005428314,3.99735641479492,0.536342144012451
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,14.9738206863403,0.0,0.423558920621872,-0.336556941270828,7.0,0.0,0.0,0.0,0.0,2.34375,0.0,1.20710682868958,-0.152551680803299,2.66666674613953,0.25,0.0,0.0,7.32836771011353,0.0,0.0,0.0,1.0,0.0,0.0,0.0,45.3400001525879,0.0,0.0,0.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,27.1382598876953,0.0,0.146240457892418,-0.109680347144604,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,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
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,15.4944448471069,0.0,0.0618683211505413,-0.0366798937320709,14.0,0.0,0.0,8.0,0.0,11.0769233703613,1.0,0.288675129413605,-0.0256960652768612,11.0,0.0,0.0,1.0,12.9965543746948,0.0,0.0,9.0,10.6644620895386,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+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%29,0.58327841758728,29.3122978210449,0.980404198169708,0.850003778934479,-0.452351659536362,17.4156379699707,4.0,0.0,3.0,0.0,5.75,1.0,2.37026929855347,0.0280036497861147,2.19809699058533,0.0680413842201233,0.0,0.0,57.165340423584,3.0,0.983764111995697,2.0,56.5798225402832,0.0,16.2191200256348,1.08718776702881,147.880004882812,2.27339005470276,6.89236164093018,0.333333343267441
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.136930644512177,15.6221981048584,0.0612372420728207,0.0928518250584602,-0.0431623421609402,6.125,0.0,0.0,0.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0120705673471093,1.79999995231628,0.0,0.0,1.0,10.1100187301636,0.0,0.0,4.0,5.77764797210693,0.0,0.0,0.102062076330185,57.9700012207031,0.0721687823534012,0.0,1.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0370370373129845,58.2765197753906,0.251976311206818,0.298728197813034,3.46944695195361e-18,10.0833330154419,0.0,0.0,6.0,0.0,3.3950617313385,0.0,1.15470051765442,-0.0746820494532585,1.5625,0.0,0.0,0.0,90.6973724365234,6.0,0.666666686534882,0.0,69.986946105957,0.0,9.1254653930664,0.0370370373129845,0.0,0.222222223877907,0.0,0.0
+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%29,0.125863581895828,99.0624465942383,0.273863315582275,1.54294872283936,-0.630253970623016,49.4343185424805,26.0,10.0,0.0,14.0,19.0768928527832,0.0,8.67250442504883,-0.122197970747948,11.0048208236694,1.15470051765442,0.0,2.0,148.746276855469,0.0,2.47303819656372,0.0,164.513732910156,0.0,0.0,0.33791571855545,404.420013427734,0.897162735462189,37.7282447814941,0.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0721687823534012,6.71997594833374,0.0,0.126900359988213,-0.0846203714609146,4.16666650772095,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.288675129413605,0.00833440199494362,0.979591846466064,0.0,0.0,0.0,2.0,1.0,0.0,2.0,0.0,0.0,0.0,0.144337564706802,25.7800006866455,0.0,1.0,0.0
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,8.49444484710693,0.0,0.0585289783775806,-0.0320381671190262,7.0,0.0,0.0,0.0,0.0,4.16666650772095,1.0,0.20412415266037,-0.0203725434839725,2.66666674613953,0.0,0.0,1.0,6.99655437469482,0.0,0.0,2.0,3.66418385505676,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,36.8510131835938,0.0,0.134521722793579,-0.0448405742645264,6.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.666666686534882,0.0448405742645264,3.0,0.0,0.0,0.0,34.8510131835938,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
+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%29,0.145334750413895,81.5679016113281,0.269423484802246,0.904663622379303,-0.420519858598709,43.5754089355469,27.0,16.0,0.0,14.0,18.0926647186279,0.0,6.67361116409302,0.0667069405317307,10.9936227798462,0.78147441148758,0.0,3.0,120.709259033203,0.0,1.69048857688904,0.0,123.27668762207,0.0,17.0322761535645,0.413860529661179,243.429992675781,0.846838653087616,40.2944183349609,0.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0226804614067078,15.0978765487671,0.0546201802790165,0.582213878631592,-0.398548871278763,10.0833330154419,0.0,0.0,2.0,0.0,4.296875,0.0,1.18972265720367,-0.252439826726913,3.515625,0.0,0.0,0.0,14.9925518035889,3.0,0.0,1.0,15.2093982696533,0.0,2.38110160827637,0.0680413842201233,44.7599983215332,0.184195280075073,2.30940103530884,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,9.35998821258545,0.0620014108717442,0.0171017944812775,-0.00756432581692934,7.11111116409302,4.0,3.0,0.0,3.0,2.72222232818604,0.0,0.760079681873322,0.00116423820145428,1.70414197444916,0.0,0.0,0.0,10.498556137085,0.0,0.16666667163372,0.0,4.33237028121948,0.0,1.65096366405487,0.0680413842201233,26.0200004577637,0.20412415266037,5.85380077362061,0.0
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,14.8178520202637,0.0,0.345785915851593,-0.0820218622684479,11.0,0.0,0.0,1.0,0.0,6.69421482086182,1.0,0.492799282073975,0.080247737467289,5.28925609588623,0.0,0.0,1.0,14.3762331008911,1.0,0.0,4.0,13.1549510955811,0.0,0.0,0.0,93.3600006103516,0.0,2.14913988113403,1.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,21.1999759674072,0.0,0.28129854798317,-0.241093024611473,5.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,-0.0687064453959465,4.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,2.0,8.71275329589844,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,14.4033708572388,0.0,0.305188626050949,-0.188027054071426,11.0,0.0,0.0,0.0,0.0,6.69421482086182,1.0,0.402368932962418,-0.0670111775398254,4.44444465637207,0.0,0.0,2.0,15.2938442230225,0.0,0.117851130664349,3.0,14.708324432373,0.0,0.0,0.0,85.4899978637695,0.0,1.31037068367004,1.41421353816986
+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%2922,0.03125,456.355377197266,0.319626659154892,0.318356186151505,-0.0405459180474281,19.3263893127441,12.0,0.0,0.0,12.0,7.08692455291748,0.0,2.19666647911072,-0.0133869862183928,3.2544379234314,0.0,0.0,0.0,537.89453125,0.0,1.20315861701965,0.0,493.314270019531,0.0,22.3797340393066,0.0740740746259689,9.22999954223633,0.422748655080795,0.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,13.0433835983276,0.0,0.35296893119812,-0.100357033312321,10.0,0.0,0.0,1.0,0.0,7.11111116409302,0.0,0.288675129413605,0.0137762976810336,7.0,0.0,0.0,1.0,10.3244895935059,0.0,0.0,4.0,7.57763814926147,0.0,0.0,0.0,78.7600021362305,0.0,1.59054148197174,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,35.1737976074219,0.0,0.62253075838089,-0.606948912143707,11.0,0.0,0.0,0.0,0.0,4.79289960861206,0.0,1.33502495288849,-0.253500878810883,4.44444465637207,0.176776692271233,0.0,0.0,22.4316387176514,0.0,0.0,0.0,22.2203903198242,0.0,0.0,0.0,54.5699996948242,0.0,1.0,0.0
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,9.26891422271729,0.0,0.158046767115593,-0.059879194945097,7.0,0.0,0.0,0.0,0.0,4.16666650772095,1.0,0.288675129413605,0.0271127112209797,3.83999991416931,0.0,0.0,1.0,6.38383531570435,0.0,0.0,2.0,4.21764993667603,0.0,0.0,0.0,52.9000015258789,0.0,0.0,1.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,20.4255065917969,0.0,0.0772592276334763,-0.0332078598439693,5.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,-0.0365978591144085,4.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,1.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,0.0277777779847383,62.3559684753418,0.0252291187644005,0.501053929328918,-0.214857488870621,14.0625,8.0,4.0,0.0,2.0,6.66666650772095,0.0,1.20719146728516,0.0099865747615695,4.42361116409302,0.0,0.0,0.0,42.4919700622559,0.0,0.232307806611061,0.0,47.0218544006348,0.0,3.71151256561279,0.0833333358168602,63.5999984741211,0.107038088142872,10.4897899627686,0.0
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,10.4944448471069,0.0,0.0672189965844154,-0.0429956614971161,9.0,2.0,0.0,0.0,0.0,6.125,1.0,0.20412415266037,-0.0338809154927731,4.5,0.0,0.0,1.0,9.32892513275146,0.0,0.0,2.0,7.99655437469482,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,10.2689142227173,0.0,0.148202463984489,-0.0514361634850502,8.0,0.0,0.0,1.0,0.0,3.9375,1.0,0.696923434734344,0.0180034972727299,5.0,0.0,0.0,1.0,7.55002069473267,1.0,0.0,1.0,6.38383531570435,0.0,0.0,0.0,52.9000015258789,0.0,1.0,1.0
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.025000000372529,13.4033708572388,0.032566886395216,0.327274858951569,-0.223497062921524,8.10000038146973,0.0,0.0,1.0,0.0,3.40828394889832,1.0,0.6910440325737,-0.232845887541771,1.99111115932465,0.0,0.0,2.0,15.40456199646,0.0,0.117851130664349,2.0,10.4862394332886,0.0,0.5,0.0680413842201233,82.3300018310547,0.184195280075073,2.14913988113403,1.41421353816986
+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%29,0.0277777779847383,22.2071990966797,0.0453859269618988,0.261200189590454,-0.227284252643585,11.0769233703613,6.0,4.0,0.0,2.0,5.02422142028809,1.0,1.0618349313736,-0.0961920469999313,3.70370364189148,0.0,0.0,0.0,20.730676651001,0.0,0.235702261328697,0.0,13.1144771575928,0.0,0.965489387512207,0.0833333358168602,32.3400001525879,0.142258897423744,6.29469060897827,0.5
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,18.4255065917969,0.0,0.104592353105545,-0.0697282329201698,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,27.5067100524902,0.0,0.571073532104492,-0.34615957736969,17.0,0.0,0.0,4.0,0.0,7.43801641464233,1.0,3.32544445991516,0.00148752145469189,12.25,0.70710676908493,0.0,1.0,20.8196353912354,0.0,0.0,6.0,19.8196353912354,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
+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%2C1-2H3,0.0481125228106976,25.8178520202637,0.0652146935462952,0.773589551448822,-0.5117227435112,18.3402652740479,10.0,6.0,0.0,6.0,9.33333301544189,0.0,1.0,0.190553590655327,4.75,0.0,0.0,2.0,37.7642250061035,0.0,0.25,0.0,35.9856605529785,0.0,5.26933193206787,0.136082768440247,77.3199996948242,0.271017521619797,16.784143447876,0.0
+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%29,0.115754850208759,22.3122978210449,0.145443856716156,0.764472544193268,-0.429035246372223,13.4320983886719,0.0,0.0,3.0,0.0,5.32544374465942,1.0,1.34810972213745,-0.234380409121513,2.55999994277954,0.0,0.0,0.0,35.1358375549316,5.0,0.437684178352356,2.0,29.1673641204834,0.0,5.9316611289978,0.326092690229416,141.300003051758,0.601661562919617,4.27112150192261,1.0
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0333333350718021,12.8544330596924,0.114907123148441,0.157453954219818,-0.0850270092487335,9.09090900421143,0.0,0.0,2.0,0.0,3.59999990463257,2.0,0.867978751659393,0.0512915141880512,1.9753086566925,0.0,0.0,1.0,16.6889133453369,2.0,0.272165536880493,2.0,10.5227279663086,0.333333343267441,0.5,0.0555555559694767,35.9099998474121,0.205950379371643,2.30940103530884,1.0
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,8.90892601013184,0.0,0.0654371082782745,0.00733331497758627,7.0,0.0,0.0,2.0,0.0,3.06122446060181,0.0,0.569035589694977,-0.0162322614341974,2.66666674613953,0.0,1.0,0.0,7.49455308914185,1.0,0.235702261328697,1.0,2.66418385505676,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0
+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%2C1H3,0.137000188231468,25.268913269043,0.149133294820786,0.333959251642227,-0.116292379796505,17.8111991882324,12.0,10.0,3.0,2.0,8.39273357391357,2.0,1.07653844356537,-0.0513858273625374,3.81944441795349,0.0,0.0,0.0,41.7613372802734,1.0,0.433583050966263,3.0,42.7606887817383,1.0,4.68954133987427,0.451859205961227,40.6199989318848,0.63146436214447,18.2539119720459,0.0
+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,0.148728296160698,27.0978755950928,0.193665519356728,0.378451496362686,-0.21822714805603,17.4156379699707,14.0,12.0,0.0,6.0,6.95749998092651,0.0,1.80543994903564,-0.0209609065204859,3.02140307426453,0.0680413842201233,0.0,0.0,48.317195892334,0.0,0.611773610115051,0.0,47.9851036071777,0.0,6.37087631225586,0.492833852767944,66.7600021362305,0.861536383628845,25.5196952819824,0.0
+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%29,0.111281804740429,26.89111328125,0.113859154284,0.438662737607956,-0.223808884620667,13.4320983886719,0.0,3.0,4.0,4.0,5.76000022888184,1.0,1.44570577144623,0.246934324502945,3.48444437980652,0.0,1.0,0.0,28.0728435516357,0.0,0.25,0.0,30.5556964874268,0.125,2.52506470680237,0.287457466125488,115.360000610352,0.464041620492935,5.69378614425659,1.24957597255707
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.0340206921100616,7.54893827438354,0.0,0.272486239671707,-0.140153273940086,4.16666650772095,0.0,0.0,2.0,0.0,1.25,0.0,0.577350258827209,-0.0263363141566515,0.75,0.0,0.0,0.0,2.33209204673767,1.0,0.0,1.0,1.33209192752838,0.0,0.5,0.16666667163372,26.2999992370605,0.0,2.0,0.0
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,12.2689142227173,0.0,0.199586123228073,-0.055811945348978,10.0,2.0,0.0,0.0,0.0,5.76000022888184,1.0,0.61237245798111,0.0163557380437851,5.53086423873901,0.0,0.0,1.0,10.8823909759521,0.0,0.0,2.0,10.8821125030518,0.0,0.0,0.0,49.7400016784668,0.0,1.31037068367004,1.0
+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%29,0.0544982254505157,22.592321395874,0.0521887913346291,0.514703989028931,-0.246210396289825,14.4099721908569,1.0,5.0,6.0,3.0,6.43787002563477,0.0,1.34020686149597,0.0113497218117118,3.75,0.0,1.0,0.0,26.5383224487305,0.0,0.370790809392929,0.0,27.8153190612793,0.0,4.11402320861816,0.234708055853844,116.180000305176,0.339345902204514,10.751633644104,0.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.0320750139653683,16.268913269043,0.0185185186564922,0.149289771914482,-0.0553907789289951,12.0714282989502,5.0,5.0,2.0,1.0,5.77777767181396,1.0,0.787269115447998,0.0253563448786736,3.27272725105286,0.0,0.0,1.0,21.7124824523926,2.0,0.343418926000595,0.0,17.7124824523926,0.0,2.38110160827637,0.102062076330185,52.9000015258789,0.0589255653321743,5.88526725769043,1.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0240562614053488,16.8178520202637,0.0455728359520435,0.113428935408592,0.00162364356219769,11.0769233703613,5.0,3.0,0.0,3.0,4.48148155212402,0.0,1.13128232955933,0.00485660415142775,2.47933888435364,0.0,2.0,0.0,22.6538467407227,0.0,0.429300367832184,0.0,20.6774616241455,0.25,2.38110160827637,0.0680413842201233,68.2799987792969,0.146608799695969,4.58575630187988,0.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0320750139653683,7.35998821258545,0.0185185186564922,0.0153829231858253,-0.00502963690087199,5.14285707473755,6.0,5.0,0.0,1.0,2.34375,,0.288675129413605,-0.000180991701199673,1.5,0.0,,,5.33237028121948,0.0,0.0,0.0,1.16618525981903,0.0,0.0,0.102062076330185,26.0200004577637,0.102062076330185,3.04182171821594,0.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0735306888818741,35.1815376281738,0.0750136449933052,0.564009070396423,-0.52638852596283,16.3718814849854,6.0,5.0,0.0,1.0,7.85204076766968,1.0,1.46423423290253,-0.378824293613434,4.76470565795898,0.176776692271233,0.0,0.0,41.8908805847168,1.0,0.0833333358168602,3.0,42.8579940795898,0.0,0.333333343267441,0.253436774015427,69.3899993896484,0.244929805397987,5.09195375442505,1.41421353816986
+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%2C5-8H2,0.0758903026580811,19.0978755950928,0.0782360136508942,0.666455984115601,-0.286281794309616,11.1111106872559,6.0,4.0,2.0,2.0,5.10416650772095,0.0,0.81649661064148,0.11322183907032,3.76923084259033,0.0,0.0,0.0,20.5414905548096,2.0,0.0,4.0,17.1028366088867,0.0,1.53261888027191,0.25,43.5200004577637,0.353553384542465,10.8086843490601,0.0
+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%29,0.0748838111758232,23.89111328125,0.0663094148039818,0.306486457586288,-0.209602192044258,12.0714282989502,0.0,0.0,0.0,0.0,5.77777767181396,0.0,0.992799282073975,-0.178969472646713,3.96000003814697,0.0,1.0,1.0,24.4680519104004,0.0,0.16666667163372,1.0,22.2126979827881,0.0,1.19055080413818,0.151374712586403,131.570007324219,0.232307806611061,2.22550916671753,0.721124768257141
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,45.8865509033203,0.0,0.72691822052002,-0.600496709346771,14.0,0.0,0.0,0.0,0.0,8.31999969482422,0.0,0.926776707172394,-0.0550851002335548,7.03999996185303,0.176776692271233,0.0,0.0,31.5213031768799,0.0,0.0,6.0,37.8250007629395,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.77446913719177,0.0,0.181732878088951,-0.0908664390444756,1.33333337306976,0.0,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,0.0,0.0
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,12.4877414703369,0.0,0.10820547491312,-0.0777033120393753,6.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,-0.00359480432234704,5.33333349227905,0.0,0.0,1.0,4.83597040176392,0.0,0.0,1.0,3.66978526115417,0.0,0.0,0.0,44.4500007629395,0.0,0.0,0.0
+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%29,0.0801875367760658,42.9889869689941,0.0944978967308998,0.396994560956955,-0.116567030549049,24.638671875,18.0,11.0,0.0,7.0,10.7448015213013,0.0,3.19487428665161,-0.116598188877106,6.75,0.288675129413605,2.0,0.0,59.4565315246582,0.0,0.783269762992859,0.0,60.392936706543,0.25,5.76800155639648,0.23814482986927,155.089996337891,0.329094469547272,19.1076068878174,0.679617702960968
\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index 5a928df..902be0b 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/19602",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/19606",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/19603",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/35003",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/35007",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/35004",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/100",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/19604",
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/35005",
     "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/19608",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/19612",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/19609",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/35009",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/35013",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/35010",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/107",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/19610",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/19613"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/35011",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/35014"
   },
 
   "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/19620",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/19624",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/19621",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/35021",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/35025",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/35022",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/103",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/19622",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/19625"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/35023",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/35026"
   },
 
   "LOAEL": {
     "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/19614",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/19618",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/19615",
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/35015",
+    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/35019",
+    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/35016",
     "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/111",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/19616",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/19619"
+    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/35017",
+    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/35020"
   }
 
 }